----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:59:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.199816554999999 4.199816554999999 b 4.199816554999999 0.000000000000000 4.199816554999999 c 4.199816554999999 4.199816554999999 0.000000000000000 Atomic positions (fractional): *1 O 0.76149673688463 0.76149673688463 0.23850326311537 15.999 2 O 0.23850326311537 0.76149673688463 0.76149673688463 15.999 3 O 0.76149673688463 0.23850326311538 0.23850326311538 15.999 4 O 0.76149673688463 0.23850326311538 0.76149673688463 15.999 5 O 0.23850326311537 0.23850326311537 0.76149673688463 15.999 6 O 0.23850326311537 0.76149673688463 0.23850326311537 15.999 *7 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 8 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 *9 Ce 0.50000000000000 0.50000000000000 0.50000000000000 140.116 *10 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.399633109999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.399633109999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.399633109999998 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.76149673688463 15.999 > 1 2 O 0.76149673688463 0.00000000000000 0.00000000000000 15.999 > 2 3 O 0.23850326311538 0.00000000000000 0.00000000000000 15.999 > 3 4 O 0.50000000000000 0.26149673688462 0.00000000000000 15.999 > 4 5 O 0.50000000000000 0.00000000000000 0.73850326311537 15.999 > 5 6 O 0.50000000000000 0.73850326311537 0.00000000000000 15.999 > 6 7 O 0.00000000000000 0.50000000000000 0.26149673688462 15.999 > 1 8 O 0.76149673688463 0.50000000000000 0.50000000000000 15.999 > 2 9 O 0.23850326311538 0.50000000000000 0.50000000000000 15.999 > 3 10 O 0.50000000000000 0.76149673688463 0.50000000000000 15.999 > 4 11 O 0.50000000000000 0.50000000000000 0.23850326311538 15.999 > 5 12 O 0.50000000000000 0.23850326311538 0.50000000000000 15.999 > 6 13 O 0.50000000000000 0.00000000000000 0.26149673688462 15.999 > 1 14 O 0.26149673688462 0.00000000000000 0.50000000000000 15.999 > 2 15 O 0.73850326311537 0.00000000000000 0.50000000000000 15.999 > 3 16 O 0.00000000000000 0.26149673688462 0.50000000000000 15.999 > 4 17 O 0.00000000000000 0.00000000000000 0.23850326311538 15.999 > 5 18 O 0.00000000000000 0.73850326311537 0.50000000000000 15.999 > 6 19 O 0.50000000000000 0.50000000000000 0.76149673688463 15.999 > 1 20 O 0.26149673688462 0.50000000000000 0.00000000000000 15.999 > 2 21 O 0.73850326311537 0.50000000000000 0.00000000000000 15.999 > 3 22 O 0.00000000000000 0.76149673688463 0.00000000000000 15.999 > 4 23 O 0.00000000000000 0.50000000000000 0.73850326311537 15.999 > 5 24 O 0.00000000000000 0.23850326311538 0.00000000000000 15.999 > 6 *25 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 7 26 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 8 27 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 7 28 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 8 29 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 7 30 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 8 31 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 7 32 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 8 *33 Ce 0.50000000000000 0.00000000000000 0.00000000000000 140.116 > 9 34 Ce 0.50000000000000 0.50000000000000 0.50000000000000 140.116 > 9 35 Ce 0.00000000000000 0.00000000000000 0.50000000000000 140.116 > 9 36 Ce 0.00000000000000 0.50000000000000 0.00000000000000 140.116 > 9 *37 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 10 38 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 10 39 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 10 40 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.399633109999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.399633109999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.399633109999998 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.76149673688463 15.999 > 1 2 O 0.76149673688463 0.00000000000000 0.00000000000000 15.999 > 2 3 O 0.23850326311538 0.00000000000000 0.00000000000000 15.999 > 3 4 O 0.50000000000000 0.26149673688462 0.00000000000000 15.999 > 4 5 O 0.50000000000000 0.00000000000000 0.73850326311537 15.999 > 5 6 O 0.50000000000000 0.73850326311537 0.00000000000000 15.999 > 6 7 O 0.00000000000000 0.50000000000000 0.26149673688462 15.999 > 1 8 O 0.76149673688463 0.50000000000000 0.50000000000000 15.999 > 2 9 O 0.23850326311538 0.50000000000000 0.50000000000000 15.999 > 3 10 O 0.50000000000000 0.76149673688463 0.50000000000000 15.999 > 4 11 O 0.50000000000000 0.50000000000000 0.23850326311538 15.999 > 5 12 O 0.50000000000000 0.23850326311538 0.50000000000000 15.999 > 6 13 O 0.50000000000000 0.00000000000000 0.26149673688462 15.999 > 1 14 O 0.26149673688462 0.00000000000000 0.50000000000000 15.999 > 2 15 O 0.73850326311537 0.00000000000000 0.50000000000000 15.999 > 3 16 O 0.00000000000000 0.26149673688462 0.50000000000000 15.999 > 4 17 O 0.00000000000000 0.00000000000000 0.23850326311538 15.999 > 5 18 O 0.00000000000000 0.73850326311537 0.50000000000000 15.999 > 6 19 O 0.50000000000000 0.50000000000000 0.76149673688463 15.999 > 1 20 O 0.26149673688462 0.50000000000000 0.00000000000000 15.999 > 2 21 O 0.73850326311537 0.50000000000000 0.00000000000000 15.999 > 3 22 O 0.00000000000000 0.76149673688463 0.00000000000000 15.999 > 4 23 O 0.00000000000000 0.50000000000000 0.73850326311537 15.999 > 5 24 O 0.00000000000000 0.23850326311538 0.00000000000000 15.999 > 6 *25 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 7 26 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 8 27 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 7 28 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 8 29 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 7 30 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 8 31 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 7 32 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 8 *33 Ce 0.50000000000000 0.00000000000000 0.00000000000000 140.116 > 9 34 Ce 0.50000000000000 0.50000000000000 0.50000000000000 140.116 > 9 35 Ce 0.00000000000000 0.00000000000000 0.50000000000000 140.116 > 9 36 Ce 0.00000000000000 0.50000000000000 0.00000000000000 140.116 > 9 *37 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 10 38 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 10 39 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 10 40 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.0515211 0.0000000 0.0000000 0.0000000 7.0515211 0.0000000 0.0000000 0.0000000 7.0515211 -------------------------- Born effective charges -------------------------- 1 O -1.4425714 0.0000000 0.0000000 0.0000000 -1.4425714 0.0000000 0.0000000 0.0000000 -4.5266523 2 O -4.5266523 0.0000000 0.0000000 0.0000000 -1.4425714 0.0000000 0.0000000 0.0000000 -1.4425714 3 O -4.5266523 0.0000000 0.0000000 0.0000000 -1.4425714 0.0000000 0.0000000 0.0000000 -1.4425714 4 O -1.4425714 0.0000000 0.0000000 0.0000000 -4.5266523 0.0000000 0.0000000 0.0000000 -1.4425714 5 O -1.4425714 0.0000000 0.0000000 0.0000000 -1.4425714 0.0000000 0.0000000 0.0000000 -4.5266523 6 O -1.4425714 0.0000000 0.0000000 0.0000000 -4.5266523 0.0000000 0.0000000 0.0000000 -1.4425714 7 Ba 2.7871286 0.0000000 0.0000000 0.0000000 2.7871286 0.0000000 0.0000000 0.0000000 2.7871286 8 Ba 2.7871286 0.0000000 0.0000000 0.0000000 2.7871286 0.0000000 0.0000000 0.0000000 2.7871286 9 Ce 6.3424063 0.0000000 0.0000000 0.0000000 6.3424063 0.0000000 0.0000000 0.0000000 6.3424063 10 Pt 2.9069268 0.0000000 0.0000000 0.0000000 2.9069268 0.0000000 0.0000000 0.0000000 2.9069268 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 120/120 Permutation basis: 2352/2352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 70 Number of blocks in projector: 70 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 14 Use standard eigh solver. Tree of FC basis block matrices: - (70, 65), data: False |-- (14, 14), data: True |-- (56, 51), data: True ----- Solver_atoms: 1 -- 40 / 40 Time (Solver_compr_matrix_reshape): 0.000 Solver_block: 80 / 80 - Time: 0.011 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.012 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 120/120 Permutation basis: 2352/2352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 70 Number of blocks in projector: 70 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 14 Use standard eigh solver. Tree of FC basis block matrices: - (70, 65), data: False |-- (14, 14), data: True |-- (56, 51), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 04:59:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:59:51]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.199816554999999 4.199816554999999 b 4.199816554999999 0.000000000000000 4.199816554999999 c 4.199816554999999 4.199816554999999 0.000000000000000 Atomic positions (fractional): 1 O 0.76149673688463 0.76149673688463 0.23850326311537 15.999 2 O 0.23850326311537 0.76149673688463 0.76149673688463 15.999 3 O 0.76149673688463 0.23850326311538 0.23850326311538 15.999 4 O 0.76149673688463 0.23850326311538 0.76149673688463 15.999 5 O 0.23850326311537 0.23850326311537 0.76149673688463 15.999 6 O 0.23850326311537 0.76149673688463 0.23850326311537 15.999 7 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 8 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 9 Ce 0.50000000000000 0.50000000000000 0.50000000000000 140.116 10 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.399633109999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.399633109999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.399633109999998 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.76149673688463 15.999 > 1 2 O 0.76149673688463 0.00000000000000 0.00000000000000 15.999 > 2 3 O 0.23850326311538 0.00000000000000 0.00000000000000 15.999 > 3 4 O 0.50000000000000 0.26149673688462 0.00000000000000 15.999 > 4 5 O 0.50000000000000 0.00000000000000 0.73850326311537 15.999 > 5 6 O 0.50000000000000 0.73850326311537 0.00000000000000 15.999 > 6 7 O 0.00000000000000 0.50000000000000 0.26149673688462 15.999 > 1 8 O 0.76149673688463 0.50000000000000 0.50000000000000 15.999 > 2 9 O 0.23850326311538 0.50000000000000 0.50000000000000 15.999 > 3 10 O 0.50000000000000 0.76149673688463 0.50000000000000 15.999 > 4 11 O 0.50000000000000 0.50000000000000 0.23850326311538 15.999 > 5 12 O 0.50000000000000 0.23850326311538 0.50000000000000 15.999 > 6 13 O 0.50000000000000 0.00000000000000 0.26149673688462 15.999 > 1 14 O 0.26149673688462 0.00000000000000 0.50000000000000 15.999 > 2 15 O 0.73850326311537 0.00000000000000 0.50000000000000 15.999 > 3 16 O 0.00000000000000 0.26149673688462 0.50000000000000 15.999 > 4 17 O 0.00000000000000 0.00000000000000 0.23850326311538 15.999 > 5 18 O 0.00000000000000 0.73850326311537 0.50000000000000 15.999 > 6 19 O 0.50000000000000 0.50000000000000 0.76149673688463 15.999 > 1 20 O 0.26149673688462 0.50000000000000 0.00000000000000 15.999 > 2 21 O 0.73850326311537 0.50000000000000 0.00000000000000 15.999 > 3 22 O 0.00000000000000 0.76149673688463 0.00000000000000 15.999 > 4 23 O 0.00000000000000 0.50000000000000 0.73850326311537 15.999 > 5 24 O 0.00000000000000 0.23850326311538 0.00000000000000 15.999 > 6 25 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 25 26 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 26 27 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 25 28 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 26 29 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 25 30 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 26 31 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 25 32 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 26 33 Ce 0.50000000000000 0.00000000000000 0.00000000000000 140.116 > 33 34 Ce 0.50000000000000 0.50000000000000 0.50000000000000 140.116 > 33 35 Ce 0.00000000000000 0.00000000000000 0.50000000000000 140.116 > 33 36 Ce 0.00000000000000 0.50000000000000 0.00000000000000 140.116 > 33 37 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 37 38 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 37 39 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 37 40 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 37 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.0515211 0.0000000 0.0000000 0.0000000 7.0515211 0.0000000 0.0000000 0.0000000 7.0515211 -------------------------- Born effective charges -------------------------- 1 O -1.4425714 0.0000000 0.0000000 0.0000000 -1.4425714 0.0000000 0.0000000 0.0000000 -4.5266523 2 O -4.5266523 0.0000000 0.0000000 0.0000000 -1.4425714 0.0000000 0.0000000 0.0000000 -1.4425714 3 O -4.5266523 0.0000000 0.0000000 0.0000000 -1.4425714 0.0000000 0.0000000 0.0000000 -1.4425714 4 O -1.4425714 0.0000000 0.0000000 0.0000000 -4.5266523 0.0000000 0.0000000 0.0000000 -1.4425714 5 O -1.4425714 0.0000000 0.0000000 0.0000000 -1.4425714 0.0000000 0.0000000 0.0000000 -4.5266523 6 O -1.4425714 0.0000000 0.0000000 0.0000000 -4.5266523 0.0000000 0.0000000 0.0000000 -1.4425714 7 Ba 2.7871286 0.0000000 0.0000000 0.0000000 2.7871286 0.0000000 0.0000000 0.0000000 2.7871286 8 Ba 2.7871286 0.0000000 0.0000000 0.0000000 2.7871286 0.0000000 0.0000000 0.0000000 2.7871286 9 Ce 6.3424063 0.0000000 0.0000000 0.0000000 6.3424063 0.0000000 0.0000000 0.0000000 6.3424063 10 Pt 2.9069268 0.0000000 0.0000000 0.0000000 2.9069268 0.0000000 0.0000000 0.0000000 2.9069268 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] 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[ 33, 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: -0.00000032 (yyy) -0.00000032 (yyy) -0.00000032 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:59:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:59:52]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.199816554999999 4.199816554999999 b 4.199816554999999 0.000000000000000 4.199816554999999 c 4.199816554999999 4.199816554999999 0.000000000000000 Atomic positions (fractional): 1 O 0.76149673688463 0.76149673688463 0.23850326311537 15.999 2 O 0.23850326311537 0.76149673688463 0.76149673688463 15.999 3 O 0.76149673688463 0.23850326311538 0.23850326311538 15.999 4 O 0.76149673688463 0.23850326311538 0.76149673688463 15.999 5 O 0.23850326311537 0.23850326311537 0.76149673688463 15.999 6 O 0.23850326311537 0.76149673688463 0.23850326311537 15.999 7 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 8 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 9 Ce 0.50000000000000 0.50000000000000 0.50000000000000 140.116 10 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.399633109999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.399633109999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.399633109999998 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.76149673688463 15.999 > 1 2 O 0.76149673688463 0.00000000000000 0.00000000000000 15.999 > 2 3 O 0.23850326311538 0.00000000000000 0.00000000000000 15.999 > 3 4 O 0.50000000000000 0.26149673688462 0.00000000000000 15.999 > 4 5 O 0.50000000000000 0.00000000000000 0.73850326311537 15.999 > 5 6 O 0.50000000000000 0.73850326311537 0.00000000000000 15.999 > 6 7 O 0.00000000000000 0.50000000000000 0.26149673688462 15.999 > 1 8 O 0.76149673688463 0.50000000000000 0.50000000000000 15.999 > 2 9 O 0.23850326311538 0.50000000000000 0.50000000000000 15.999 > 3 10 O 0.50000000000000 0.76149673688463 0.50000000000000 15.999 > 4 11 O 0.50000000000000 0.50000000000000 0.23850326311538 15.999 > 5 12 O 0.50000000000000 0.23850326311538 0.50000000000000 15.999 > 6 13 O 0.50000000000000 0.00000000000000 0.26149673688462 15.999 > 1 14 O 0.26149673688462 0.00000000000000 0.50000000000000 15.999 > 2 15 O 0.73850326311537 0.00000000000000 0.50000000000000 15.999 > 3 16 O 0.00000000000000 0.26149673688462 0.50000000000000 15.999 > 4 17 O 0.00000000000000 0.00000000000000 0.23850326311538 15.999 > 5 18 O 0.00000000000000 0.73850326311537 0.50000000000000 15.999 > 6 19 O 0.50000000000000 0.50000000000000 0.76149673688463 15.999 > 1 20 O 0.26149673688462 0.50000000000000 0.00000000000000 15.999 > 2 21 O 0.73850326311537 0.50000000000000 0.00000000000000 15.999 > 3 22 O 0.00000000000000 0.76149673688463 0.00000000000000 15.999 > 4 23 O 0.00000000000000 0.50000000000000 0.73850326311537 15.999 > 5 24 O 0.00000000000000 0.23850326311538 0.00000000000000 15.999 > 6 25 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 25 26 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 26 27 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 25 28 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 26 29 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 25 30 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 26 31 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 25 32 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 26 33 Ce 0.50000000000000 0.00000000000000 0.00000000000000 140.116 > 33 34 Ce 0.50000000000000 0.50000000000000 0.50000000000000 140.116 > 33 35 Ce 0.00000000000000 0.00000000000000 0.50000000000000 140.116 > 33 36 Ce 0.00000000000000 0.50000000000000 0.00000000000000 140.116 > 33 37 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 37 38 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 37 39 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 37 40 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 37 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.0515211 0.0000000 0.0000000 0.0000000 7.0515211 0.0000000 0.0000000 0.0000000 7.0515211 -------------------------- Born effective charges -------------------------- 1 O -1.4425714 0.0000000 0.0000000 0.0000000 -1.4425714 0.0000000 0.0000000 0.0000000 -4.5266523 2 O -4.5266523 0.0000000 0.0000000 0.0000000 -1.4425714 0.0000000 0.0000000 0.0000000 -1.4425714 3 O -4.5266523 0.0000000 0.0000000 0.0000000 -1.4425714 0.0000000 0.0000000 0.0000000 -1.4425714 4 O -1.4425714 0.0000000 0.0000000 0.0000000 -4.5266523 0.0000000 0.0000000 0.0000000 -1.4425714 5 O -1.4425714 0.0000000 0.0000000 0.0000000 -1.4425714 0.0000000 0.0000000 0.0000000 -4.5266523 6 O -1.4425714 0.0000000 0.0000000 0.0000000 -4.5266523 0.0000000 0.0000000 0.0000000 -1.4425714 7 Ba 2.7871286 0.0000000 0.0000000 0.0000000 2.7871286 0.0000000 0.0000000 0.0000000 2.7871286 8 Ba 2.7871286 0.0000000 0.0000000 0.0000000 2.7871286 0.0000000 0.0000000 0.0000000 2.7871286 9 Ce 6.3424063 0.0000000 0.0000000 0.0000000 6.3424063 0.0000000 0.0000000 0.0000000 6.3424063 10 Pt 2.9069268 0.0000000 0.0000000 0.0000000 2.9069268 0.0000000 0.0000000 0.0000000 2.9069268 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000032 (yyy) -0.00000032 (yyy) -0.00000032 (yyy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 10 10 10 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.78, Number of G-points: 307, Lambda: 0.22 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 6.24e-05 6.24e-05 2.25e-05 3.39e-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 1.643 ( 0.000 0.000 0.000) 0.000 1.643 ( 0.000 0.000 0.000) 0.000 1.643 ( 0.000 0.000 0.000) 0.000 2.915 ( 0.000 0.000 0.000) 0.000 2.915 ( 0.000 0.000 0.000) 0.000 2.915 ( 0.000 0.000 0.000) 0.000 2.952 ( 0.000 0.000 0.000) 0.000 2.952 ( 0.000 0.000 0.000) 0.000 2.952 ( 0.000 0.000 0.000) 0.000 6.515 ( 0.000 0.000 0.000) 0.000 6.515 ( 0.000 0.000 0.000) 0.000 6.515 ( 0.000 0.000 0.000) 0.000 8.194 ( 0.000 0.000 0.000) 0.000 8.194 ( 0.000 0.000 0.000) 0.000 8.194 ( 0.000 0.000 0.000) 0.000 9.287 ( 0.000 0.000 0.000) 0.000 9.287 ( 0.000 0.000 0.000) 0.000 9.287 ( 0.000 0.000 0.000) 0.000 9.621 ( 0.000 0.000 0.000) 0.000 9.621 ( 0.000 0.000 0.000) 0.000 9.621 ( 0.000 0.000 0.000) 0.000 17.264 ( 0.000 0.000 0.000) 0.000 17.264 ( 0.000 0.000 0.000) 0.000 17.264 ( 0.000 0.000 0.000) 0.000 19.792 ( 0.000 0.000 0.000) 0.000 19.792 ( 0.000 0.000 0.000) 0.000 21.676 ( 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 6.24e-05 6.24e-05 2.25e-05 3.39e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( -18.943 18.943 18.943) 32.810 0.684 ( -18.943 18.943 18.943) 32.810 1.029 ( -28.195 28.195 28.195) 48.836 2.041 ( -19.713 19.713 19.713) 34.145 2.095 ( -21.830 21.830 21.830) 37.811 2.095 ( -21.830 21.830 21.830) 37.811 2.870 ( 2.405 -2.405 -2.405) 4.165 2.896 ( 0.848 -0.848 -0.848) 1.468 2.896 ( 0.848 -0.848 -0.848) 1.468 3.020 ( -3.644 3.644 3.644) 6.311 3.020 ( -3.644 3.644 3.644) 6.311 3.675 ( 0.241 -0.241 -0.241) 0.418 6.473 ( 2.348 -2.348 -2.348) 4.067 6.473 ( 2.348 -2.348 -2.348) 4.067 7.078 ( 4.988 -4.988 -4.988) 8.639 8.139 ( 3.059 -3.059 -3.059) 5.298 8.191 ( 0.089 -0.089 -0.089) 0.154 8.191 ( 0.089 -0.089 -0.089) 0.154 9.263 ( 1.662 -1.662 -1.662) 2.879 9.263 ( 1.662 -1.662 -1.662) 2.879 9.329 ( -2.324 2.324 2.324) 4.025 9.667 ( -2.731 2.731 2.731) 4.730 9.667 ( -2.731 2.731 2.731) 4.730 10.300 ( -4.717 4.717 4.717) 8.170 17.258 ( 0.344 -0.344 -0.344) 0.597 17.258 ( 0.344 -0.344 -0.344) 0.597 19.772 ( 1.066 -1.066 -1.066) 1.847 19.772 ( 1.066 -1.066 -1.066) 1.847 20.482 ( 2.994 -2.994 -2.994) 5.186 21.628 ( 2.583 -2.583 -2.583) 4.473 ======================= 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 6.24e-05 6.24e-05 2.25e-05 3.39e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.326 ( -16.650 16.650 16.650) 28.839 1.326 ( -16.650 16.650 16.650) 28.839 1.979 ( -24.157 24.157 24.157) 41.842 2.760 ( 3.374 -3.374 -3.374) 5.843 2.830 ( -1.173 1.173 1.173) 2.032 2.830 ( -1.173 1.173 1.173) 2.032 2.869 ( -24.892 24.892 24.892) 43.115 2.979 ( -19.716 19.716 19.716) 34.148 2.979 ( -19.716 19.716 19.716) 34.148 3.233 ( -10.057 10.057 10.057) 17.420 3.233 ( -10.057 10.057 10.057) 17.420 3.685 ( -1.448 1.448 1.448) 2.509 6.351 ( 4.417 -4.417 -4.417) 7.651 6.351 ( 4.417 -4.417 -4.417) 7.651 6.821 ( 9.276 -9.276 -9.276) 16.066 7.979 ( 5.843 -5.843 -5.843) 10.120 8.199 ( -0.654 0.654 0.654) 1.133 8.199 ( -0.654 0.654 0.654) 1.133 9.152 ( 4.526 -4.526 -4.526) 7.839 9.152 ( 4.526 -4.526 -4.526) 7.839 9.444 ( -3.906 3.906 3.906) 6.766 9.810 ( -4.928 4.928 4.928) 8.535 9.810 ( -4.928 4.928 4.928) 8.535 10.521 ( -7.140 7.140 7.140) 12.366 17.242 ( 0.554 -0.554 -0.554) 0.959 17.242 ( 0.554 -0.554 -0.554) 0.959 19.720 ( 1.726 -1.726 -1.726) 2.989 19.720 ( 1.726 -1.726 -1.726) 2.989 20.337 ( 4.871 -4.871 -4.871) 8.438 21.502 ( 4.305 -4.305 -4.305) 7.457 ======================= 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 6.24e-05 6.24e-05 2.25e-05 3.39e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.852 ( -12.598 12.598 12.598) 21.820 1.852 ( -12.598 12.598 12.598) 21.820 2.551 ( -1.559 1.559 1.559) 2.699 2.758 ( -8.230 8.230 8.230) 14.255 2.772 ( 2.383 -2.383 -2.383) 4.127 2.772 ( 2.383 -2.383 -2.383) 4.127 3.427 ( -8.909 8.909 8.909) 15.431 3.427 ( -8.909 8.909 8.909) 15.431 3.731 ( -22.436 22.436 22.436) 38.861 3.867 ( -10.314 10.314 10.314) 17.864 3.909 ( -20.768 20.768 20.768) 35.971 3.909 ( -20.768 20.768 20.768) 35.971 6.175 ( 4.980 -4.980 -4.980) 8.625 6.175 ( 4.980 -4.980 -4.980) 8.625 6.423 ( 12.894 -12.894 -12.894) 22.332 7.734 ( 7.617 -7.617 -7.617) 13.193 8.240 ( -1.661 1.661 1.661) 2.877 8.240 ( -1.661 1.661 1.661) 2.877 8.950 ( 6.538 -6.538 -6.538) 11.325 8.950 ( 6.538 -6.538 -6.538) 11.325 9.590 ( -4.031 4.031 4.031) 6.981 9.991 ( -4.811 4.811 4.811) 8.333 9.991 ( -4.811 4.811 4.811) 8.333 10.776 ( -6.719 6.719 6.719) 11.638 17.221 ( 0.554 -0.554 -0.554) 0.959 17.221 ( 0.554 -0.554 -0.554) 0.959 19.657 ( 1.722 -1.722 -1.722) 2.983 19.657 ( 1.722 -1.722 -1.722) 2.983 20.157 ( 4.907 -4.907 -4.907) 8.499 21.340 ( 4.471 -4.471 -4.471) 7.744 ======================= 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 6.24e-05 6.24e-05 2.25e-05 3.39e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.222 ( -8.132 8.132 8.132) 14.085 2.222 ( -8.132 8.132 8.132) 14.085 2.494 ( 1.755 -1.755 -1.755) 3.040 2.671 ( 3.239 -3.239 -3.239) 5.611 2.671 ( 3.239 -3.239 -3.239) 5.611 2.960 ( -2.110 2.110 2.110) 3.655 3.721 ( -6.967 6.967 6.967) 12.067 3.721 ( -6.967 6.967 6.967) 12.067 4.406 ( -14.358 14.358 14.358) 24.868 4.413 ( -18.065 18.065 18.065) 31.290 4.488 ( -10.745 10.745 10.745) 18.610 4.488 ( -10.745 10.745 10.745) 18.610 5.912 ( 15.283 -15.283 -15.283) 26.471 6.032 ( 2.567 -2.567 -2.567) 4.447 6.032 ( 2.567 -2.567 -2.567) 4.447 7.470 ( 6.418 -6.418 -6.418) 11.116 8.316 ( -2.538 2.538 2.538) 4.397 8.316 ( -2.538 2.538 2.538) 4.397 8.710 ( 6.418 -6.418 -6.418) 11.116 8.710 ( 6.418 -6.418 -6.418) 11.116 9.712 ( -2.542 2.542 2.542) 4.402 10.132 ( -2.871 2.871 2.871) 4.973 10.132 ( -2.871 2.871 2.871) 4.973 10.973 ( -3.999 3.999 3.999) 6.927 17.204 ( 0.344 -0.344 -0.344) 0.596 17.204 ( 0.344 -0.344 -0.344) 0.596 19.605 ( 1.061 -1.061 -1.061) 1.837 19.605 ( 1.061 -1.061 -1.061) 1.837 20.010 ( 3.052 -3.052 -3.052) 5.286 21.204 ( 2.852 -2.852 -2.852) 4.939 ======================= 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 6.24e-05 6.24e-05 2.25e-05 3.39e-05 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.402 ( -0.000 0.000 0.000) 0.000 2.402 ( -0.000 0.000 0.000) 0.000 2.462 ( -0.000 0.000 0.000) 0.000 2.577 ( -0.000 0.000 0.000) 0.000 2.577 ( -0.000 0.000 0.000) 0.000 2.986 ( -0.000 0.000 0.000) 0.000 3.860 ( 0.000 -0.000 -0.000) 0.000 3.860 ( 0.000 -0.000 -0.000) 0.000 4.671 ( -0.000 0.000 0.000) 0.000 4.671 ( -0.000 0.000 0.000) 0.000 4.678 ( -0.000 0.000 0.000) 0.000 4.890 ( 0.000 -0.000 -0.000) 0.000 5.496 ( -0.000 0.000 0.000) 0.000 5.993 ( -0.000 0.000 0.000) 0.000 5.993 ( -0.000 0.000 0.000) 0.000 7.341 ( -0.000 0.000 0.000) 0.000 8.391 ( -0.000 0.000 0.000) 0.000 8.391 ( -0.000 0.000 0.000) 0.000 8.558 ( 0.000 -0.000 -0.000) 0.000 8.558 ( 0.000 -0.000 -0.000) 0.000 9.759 ( -0.000 0.000 0.000) 0.000 10.185 ( -0.000 0.000 0.000) 0.000 10.185 ( -0.000 0.000 0.000) 0.000 11.046 ( -0.000 0.000 0.000) 0.000 17.198 ( -0.000 0.000 0.000) 0.000 17.198 ( -0.000 0.000 0.000) 0.000 19.586 ( -0.000 0.000 0.000) 0.000 19.586 ( -0.000 0.000 0.000) 0.000 19.953 ( -0.000 0.000 0.000) 0.000 21.151 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 12 (7/47) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.25e-05 3.39e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( 0.000 -0.000 24.266) 24.266 0.565 ( 0.000 -0.000 24.266) 24.266 1.408 ( 0.000 -0.000 55.880) 55.880 1.816 ( 0.000 -0.000 13.339) 13.339 2.370 ( 0.000 -0.000 49.995) 49.995 2.370 ( 0.000 -0.000 49.995) 49.995 2.857 ( -0.000 0.000 -4.715) 4.715 2.868 ( -0.000 0.000 -3.191) 3.191 2.868 ( -0.000 0.000 -3.191) 3.191 2.977 ( 0.000 -0.000 1.786) 1.786 2.977 ( 0.000 -0.000 1.786) 1.786 3.816 ( 0.000 -0.000 11.214) 11.214 6.513 ( -0.000 0.000 -0.148) 0.148 6.513 ( -0.000 0.000 -0.148) 0.148 6.970 ( -0.000 0.000 -16.570) 16.570 8.112 ( -0.000 0.000 -7.390) 7.390 8.112 ( -0.000 0.000 -7.390) 7.390 8.254 ( 0.000 -0.000 4.837) 4.837 9.154 ( -0.000 0.000 -6.779) 6.779 9.154 ( -0.000 0.000 -6.779) 6.779 9.420 ( 0.000 -0.000 10.801) 10.801 9.749 ( 0.000 -0.000 6.851) 6.851 9.749 ( 0.000 -0.000 6.851) 6.851 10.323 ( 0.000 -0.000 9.134) 9.134 17.271 ( 0.000 -0.000 0.573) 0.573 17.271 ( 0.000 -0.000 0.573) 0.573 19.431 ( -0.000 0.000 -24.959) 24.959 19.789 ( -0.000 0.000 -0.182) 0.182 20.731 ( 0.000 -0.000 11.337) 11.337 21.612 ( -0.000 0.000 -5.250) 5.250 ======================= 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 6.24e-05 6.24e-05 2.25e-05 3.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( -14.816 14.816 18.733) 28.106 1.118 ( -18.325 18.325 17.026) 31.007 2.103 ( -5.816 5.816 46.239) 46.964 2.312 ( -23.975 23.975 13.309) 36.425 2.758 ( 1.880 -1.880 -6.213) 6.758 2.838 ( -0.290 0.290 -3.634) 3.657 2.838 ( -0.533 0.533 -3.585) 3.664 2.988 ( -4.828 4.828 12.239) 14.015 3.032 ( -7.754 7.754 16.183) 19.548 3.168 ( -7.990 7.990 41.543) 43.053 3.197 ( -9.804 9.804 35.951) 38.532 3.908 ( 5.165 -5.165 18.017) 19.442 6.381 ( 7.039 -7.039 -5.600) 11.421 6.469 ( 3.575 -3.575 -0.103) 5.057 6.765 ( 0.085 -0.085 -18.598) 18.598 7.977 ( 1.978 -1.978 -11.025) 11.375 8.039 ( -2.987 2.987 -10.570) 11.383 8.306 ( 1.168 -1.168 6.689) 6.890 9.074 ( 1.394 -1.394 -5.424) 5.772 9.179 ( -6.166 6.166 -6.379) 10.804 9.463 ( 6.836 -6.836 9.449) 13.519 9.840 ( -1.801 1.801 5.284) 5.866 9.860 ( -1.890 1.890 11.759) 12.059 10.491 ( -3.378 3.378 11.133) 12.115 17.257 ( 1.429 -1.429 0.654) 2.124 17.271 ( 0.712 -0.712 0.764) 1.263 19.257 ( -10.621 10.621 -30.778) 34.247 19.768 ( 1.535 -1.535 -0.233) 2.184 20.715 ( 10.914 -10.914 13.132) 20.265 21.510 ( 2.196 -2.196 -7.091) 7.742 ======================= 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 6.24e-05 6.24e-05 2.25e-05 3.39e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.612 ( -15.033 15.033 13.642) 25.260 1.703 ( -15.374 15.374 11.801) 24.738 2.586 ( 1.856 -1.856 0.961) 2.796 2.749 ( -3.409 3.409 10.578) 11.625 2.779 ( -0.076 0.076 -3.038) 3.040 2.788 ( -0.934 0.934 6.862) 6.988 3.091 ( -20.464 20.464 5.033) 29.375 3.245 ( -18.595 18.595 5.797) 26.929 3.313 ( -11.488 11.488 3.187) 16.556 3.955 ( -9.425 9.425 44.459) 46.414 3.959 ( -6.982 6.982 37.621) 38.895 4.079 ( -0.238 0.238 28.988) 28.990 6.100 ( 4.428 -4.428 -16.416) 17.570 6.345 ( 6.515 -6.515 -0.001) 9.213 6.509 ( 6.390 -6.390 -11.371) 14.525 7.763 ( 3.976 -3.976 -12.310) 13.533 8.004 ( -5.458 5.458 -11.974) 14.246 8.373 ( 0.456 -0.456 8.369) 8.394 8.933 ( 5.391 -5.391 -5.239) 9.250 9.181 ( 4.380 -4.380 -0.836) 6.251 9.435 ( -2.074 2.074 0.256) 2.944 9.958 ( -3.836 3.836 2.681) 6.052 10.078 ( -1.292 1.292 16.185) 16.288 10.722 ( -4.993 4.993 9.614) 11.929 17.231 ( 1.241 -1.241 0.578) 1.848 17.257 ( 1.212 -1.212 0.753) 1.872 19.156 ( -12.369 12.369 -32.379) 36.802 19.716 ( 2.466 -2.466 -0.194) 3.493 20.588 ( 13.240 -13.240 15.259) 24.154 21.354 ( 3.086 -3.086 -7.746) 8.891 ======================= 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 6.24e-05 6.24e-05 2.25e-05 3.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.060 ( -10.943 10.943 9.068) 17.937 2.115 ( -10.063 10.063 6.551) 15.666 2.488 ( 1.346 -1.346 -5.009) 5.359 2.675 ( 1.902 -1.902 -5.262) 5.909 2.713 ( 2.146 -2.146 -2.911) 4.205 3.041 ( 0.861 -0.861 12.216) 12.276 3.439 ( -12.919 12.919 1.158) 18.306 3.687 ( -11.204 11.204 8.537) 17.998 3.965 ( -26.301 26.301 6.130) 37.697 4.331 ( -5.286 5.286 18.512) 19.965 4.578 ( -3.946 3.946 30.530) 31.036 4.586 ( -3.792 3.792 25.680) 26.234 5.826 ( 1.481 -1.481 -17.403) 17.529 6.174 ( 7.221 -7.221 -0.569) 10.228 6.215 ( 10.239 -10.239 -1.741) 14.584 7.525 ( 4.445 -4.445 -8.924) 10.916 8.025 ( -8.018 8.018 -10.787) 15.650 8.488 ( -0.828 0.828 10.219) 10.285 8.694 ( 8.779 -8.779 -5.798) 13.703 8.997 ( 10.360 -10.360 2.403) 14.847 9.527 ( -6.835 6.835 -5.568) 11.155 10.069 ( -4.195 4.195 -0.851) 5.993 10.273 ( 1.576 -1.576 16.426) 16.576 10.929 ( -4.083 4.083 6.020) 8.342 17.216 ( 0.819 -0.819 1.065) 1.573 17.234 ( 1.300 -1.300 0.523) 1.912 19.080 ( -13.217 13.217 -31.127) 36.308 19.654 ( 2.453 -2.453 -0.067) 3.470 20.470 ( 13.048 -13.048 18.133) 25.871 21.200 ( 2.021 -2.021 -6.965) 7.528 ======================= 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 6.24e-05 6.24e-05 2.25e-05 3.39e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.320 ( -3.887 3.887 -3.257) 6.389 2.347 ( -6.032 6.032 4.738) 9.758 2.427 ( -0.657 0.657 -3.562) 3.681 2.586 ( 0.640 -0.640 -0.824) 1.224 2.614 ( 3.202 -3.202 -2.358) 5.106 3.096 ( 3.617 -3.617 8.147) 9.620 3.742 ( -9.768 9.768 1.558) 13.901 3.862 ( 1.480 -1.480 -2.642) 3.370 4.516 ( -14.266 14.266 2.392) 20.317 4.634 ( -8.737 8.737 -1.944) 12.508 4.820 ( 5.481 -5.481 12.228) 14.478 4.840 ( -0.530 0.530 10.311) 10.338 5.573 ( 6.836 -6.836 -4.912) 10.845 6.008 ( 3.924 -3.924 -3.763) 6.705 6.085 ( 3.439 -3.439 7.814) 9.204 7.391 ( 2.023 -2.023 0.813) 2.974 8.149 ( -10.687 10.687 -5.268) 16.006 8.397 ( 7.276 -7.276 -9.518) 14.017 8.663 ( -0.677 0.677 15.308) 15.338 8.780 ( 10.144 -10.144 2.818) 14.619 9.596 ( -5.583 5.583 -8.282) 11.442 10.121 ( -2.759 2.759 -4.826) 6.206 10.381 ( 4.983 -4.983 14.463) 16.089 11.039 ( -1.120 1.120 1.466) 2.159 17.210 ( 0.925 -0.925 0.183) 1.320 17.218 ( 0.560 -0.560 2.084) 2.230 19.054 ( -14.361 14.361 -28.069) 34.646 19.605 ( 1.516 -1.516 0.072) 2.145 20.407 ( 11.611 -11.611 20.748) 26.459 21.112 ( -0.748 0.748 -4.655) 4.774 ======================= 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 6.24e-05 6.24e-05 2.25e-05 3.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.192 ( 4.144 -4.144 -13.799) 14.992 2.368 ( 6.106 -6.106 -2.141) 8.896 2.438 ( -2.783 2.783 -1.554) 4.231 2.605 ( -3.516 3.516 1.754) 5.273 2.655 ( -2.598 2.598 4.245) 5.614 3.081 ( 4.889 -4.889 5.897) 9.087 3.619 ( 5.212 -5.212 -19.023) 20.402 3.872 ( 1.113 -1.113 1.001) 1.866 4.582 ( 9.443 -9.443 -7.176) 15.161 4.601 ( 15.858 -15.858 -5.678) 23.135 4.675 ( 1.882 -1.882 0.119) 2.664 4.686 ( 14.112 -14.112 -6.773) 21.076 5.652 ( -12.272 12.272 5.302) 18.146 5.936 ( -1.918 1.918 -3.657) 4.554 6.176 ( 0.308 -0.308 13.430) 13.437 7.447 ( -2.011 2.011 7.717) 8.224 8.157 ( 1.957 -1.957 -10.864) 11.211 8.394 ( -11.523 11.523 0.351) 16.300 8.592 ( 7.976 -7.976 2.265) 11.505 8.886 ( -0.964 0.964 18.298) 18.349 9.590 ( -2.951 2.951 -9.724) 10.582 10.079 ( -0.438 0.438 -8.717) 8.739 10.379 ( 8.200 -8.200 11.829) 16.566 11.012 ( 2.649 -2.649 -2.843) 4.703 17.197 ( 0.235 -0.235 -0.109) 0.350 17.236 ( 0.552 -0.552 3.077) 3.174 19.099 ( -15.364 15.364 -23.854) 32.266 19.588 ( -0.002 0.002 0.144) 0.144 20.410 ( 9.252 -9.252 21.376) 25.063 21.131 ( -3.836 3.836 -1.412) 5.606 ======================= 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 6.24e-05 6.24e-05 2.25e-05 3.39e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.834 ( 8.989 -8.989 -19.638) 23.393 2.112 ( 12.023 -12.023 -3.474) 17.354 2.517 ( -4.152 4.152 0.510) 5.894 2.716 ( -3.598 3.598 1.395) 5.276 2.757 ( -1.925 1.925 3.288) 4.269 2.958 ( 10.378 -10.378 0.471) 14.684 3.264 ( 3.700 -3.700 -20.025) 20.697 3.723 ( 10.984 -10.984 0.324) 15.537 3.989 ( 23.134 -23.134 -15.360) 36.142 4.112 ( 19.662 -19.662 -9.378) 29.345 4.172 ( 18.790 -18.790 -7.622) 27.645 4.425 ( 18.797 -18.797 -1.453) 26.623 6.006 ( -6.051 6.051 -0.904) 8.606 6.068 ( -15.335 15.335 4.835) 22.219 6.361 ( -2.711 2.711 11.592) 12.209 7.644 ( -6.180 6.180 7.696) 11.645 8.049 ( -2.941 2.941 -10.029) 10.857 8.442 ( 6.690 -6.690 3.130) 9.965 8.680 ( -11.161 11.161 -0.368) 15.788 9.129 ( -0.387 0.387 19.050) 19.058 9.513 ( -0.336 0.336 -9.188) 9.200 9.939 ( 1.641 -1.641 -11.963) 12.186 10.281 ( 10.486 -10.486 9.498) 17.610 10.856 ( 5.884 -5.884 -5.462) 9.954 17.198 ( -0.483 0.483 -0.245) 0.725 17.261 ( 0.682 -0.682 3.333) 3.469 19.212 ( -15.221 15.221 -18.763) 28.556 19.608 ( -1.546 1.546 0.139) 2.191 20.469 ( 6.311 -6.311 19.104) 21.087 21.248 ( -5.782 5.782 1.087) 8.249 ======================= 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 6.24e-05 6.24e-05 2.25e-05 3.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.318 ( 13.388 -13.388 -20.507) 27.911 1.718 ( 17.733 -17.733 -3.024) 25.260 2.472 ( 23.444 -23.444 -1.718) 33.199 2.671 ( -3.456 3.456 -1.899) 5.244 2.803 ( -2.506 2.506 0.594) 3.593 2.827 ( -1.135 1.135 1.940) 2.518 3.005 ( 2.908 -2.908 -11.860) 12.553 3.181 ( 26.832 -26.832 -13.769) 40.367 3.383 ( 25.968 -25.968 -12.814) 38.895 3.439 ( 14.153 -14.153 -0.236) 20.017 3.783 ( 31.260 -31.260 -2.026) 44.255 3.842 ( 8.135 -8.135 2.037) 11.684 6.178 ( -7.980 7.980 0.113) 11.286 6.414 ( -4.049 4.049 10.103) 11.613 6.587 ( -12.154 12.154 -0.741) 17.204 7.888 ( -6.744 6.744 5.875) 11.202 8.040 ( -4.620 4.620 -7.209) 9.729 8.337 ( 4.859 -4.859 2.294) 7.245 8.908 ( -9.006 9.006 -1.964) 12.887 9.340 ( 1.065 -1.065 16.794) 16.862 9.405 ( 1.363 -1.363 -6.025) 6.326 9.734 ( 2.195 -2.195 -13.599) 13.949 10.118 ( 11.101 -11.101 6.754) 17.091 10.628 ( 7.562 -7.562 -4.768) 11.709 17.213 ( -0.956 0.956 -0.198) 1.367 17.279 ( 0.731 -0.731 2.349) 2.567 19.368 ( -13.160 13.160 -11.931) 22.108 19.660 ( -2.516 2.516 0.082) 3.560 20.548 ( 3.536 -3.536 12.949) 13.881 21.410 ( -6.064 6.064 1.519) 8.710 ======================= 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 6.24e-05 6.24e-05 2.25e-05 3.39e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 16.770 -16.770 0.000) 23.716 1.210 ( 22.895 -22.895 0.000) 32.379 1.734 ( 33.754 -33.754 0.000) 47.736 2.422 ( 26.352 -26.352 0.000) 37.268 2.522 ( 27.231 -27.231 0.000) 38.511 2.787 ( -4.200 4.200 0.000) 5.939 2.861 ( 35.589 -35.589 0.000) 50.330 2.871 ( -1.711 1.711 0.000) 2.420 2.873 ( -1.383 1.383 0.000) 1.956 2.983 ( 1.854 -1.854 0.000) 2.621 3.216 ( 11.751 -11.751 0.000) 16.619 3.742 ( 2.975 -2.975 0.000) 4.207 6.356 ( -6.448 6.448 0.000) 9.118 6.510 ( -0.226 0.226 0.000) 0.320 6.887 ( -11.607 11.607 0.000) 16.415 8.069 ( -4.454 4.454 0.000) 6.299 8.099 ( -4.471 4.471 0.000) 6.323 8.259 ( 3.013 -3.013 0.000) 4.261 9.076 ( -6.835 6.835 0.000) 9.666 9.327 ( 1.647 -1.647 0.000) 2.330 9.411 ( 4.003 -4.003 0.000) 5.662 9.595 ( -0.463 0.463 0.000) 0.655 9.913 ( 9.713 -9.713 0.000) 13.736 10.416 ( 7.230 -7.230 0.000) 10.224 17.236 ( -1.022 1.022 0.000) 1.445 17.278 ( 0.565 -0.565 0.000) 0.799 19.560 ( -9.403 9.403 0.000) 13.298 19.722 ( -2.519 2.519 0.000) 3.563 20.575 ( 1.682 -1.682 0.000) 2.379 21.553 ( -4.840 4.840 0.000) 6.845 ======================= 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 6.24e-05 6.24e-05 2.25e-05 3.39e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( 0.000 -0.000 22.350) 22.350 1.125 ( 0.000 -0.000 22.350) 22.350 2.204 ( 0.000 -0.000 17.780) 17.780 2.583 ( 0.000 -0.000 41.340) 41.340 2.699 ( -0.000 0.000 -8.261) 8.261 2.767 ( -0.000 0.000 -5.181) 5.181 2.767 ( -0.000 0.000 -5.181) 5.181 2.998 ( 0.000 -0.000 2.504) 2.504 2.998 ( 0.000 -0.000 2.504) 2.504 3.705 ( 0.000 -0.000 55.795) 55.795 3.705 ( 0.000 -0.000 55.795) 55.795 4.202 ( 0.000 -0.000 20.553) 20.553 6.392 ( -0.000 0.000 -31.312) 31.312 6.514 ( 0.000 -0.000 0.412) 0.412 6.514 ( 0.000 -0.000 0.412) 0.412 7.835 ( -0.000 0.000 -15.186) 15.186 7.835 ( -0.000 0.000 -15.186) 15.186 8.409 ( 0.000 -0.000 7.678) 7.678 9.058 ( -0.000 0.000 -1.314) 1.314 9.058 ( -0.000 0.000 -1.314) 1.314 9.763 ( 0.000 -0.000 16.951) 16.951 9.860 ( 0.000 -0.000 1.982) 1.982 9.860 ( 0.000 -0.000 1.982) 1.982 10.624 ( 0.000 -0.000 15.429) 15.429 17.290 ( 0.000 -0.000 0.974) 0.974 17.290 ( 0.000 -0.000 0.974) 0.974 18.755 ( -0.000 0.000 -29.968) 29.968 19.784 ( -0.000 0.000 -0.295) 0.295 20.957 ( 0.000 -0.000 6.208) 6.208 21.449 ( -0.000 0.000 -7.080) 7.080 ======================= 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 6.24e-05 6.24e-05 2.25e-05 3.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.502 ( -9.417 9.417 18.259) 22.600 1.531 ( -11.260 11.260 16.893) 23.216 2.574 ( 1.605 -1.605 -8.352) 8.655 2.638 ( -14.677 14.677 10.778) 23.388 2.705 ( -0.306 0.306 -6.189) 6.204 2.741 ( -5.733 5.733 -2.281) 8.423 3.028 ( -0.739 0.739 27.285) 27.305 3.070 ( -3.903 3.903 3.182) 6.371 3.118 ( -7.330 7.330 5.431) 11.703 4.372 ( -0.414 0.414 43.157) 43.161 4.388 ( -2.788 2.788 49.895) 50.050 4.437 ( 0.713 -0.713 28.308) 28.326 5.934 ( 3.672 -3.672 -30.571) 31.009 6.476 ( 3.869 -3.869 0.832) 5.535 6.512 ( 1.559 -1.559 -1.671) 2.767 7.638 ( 0.604 -0.604 -16.014) 16.037 7.704 ( -4.703 4.703 -16.121) 17.439 8.489 ( 0.881 -0.881 8.250) 8.344 9.017 ( 3.172 -3.172 -0.111) 4.487 9.101 ( -3.753 3.753 -0.865) 5.377 9.647 ( 10.875 -10.875 4.276) 15.963 9.892 ( -2.160 2.160 -1.067) 3.236 10.150 ( -7.566 7.566 12.970) 16.814 10.813 ( -0.070 0.070 15.192) 15.192 17.280 ( 1.571 -1.571 1.216) 2.533 17.292 ( 0.827 -0.827 0.979) 1.526 18.512 ( -8.537 8.537 -30.117) 32.447 19.762 ( 1.478 -1.478 -0.268) 2.108 20.936 ( 4.887 -4.887 3.216) 7.623 21.341 ( 3.268 -3.268 -4.498) 6.448 ======================= 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 6.24e-05 6.24e-05 2.25e-05 3.39e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.933 ( -10.203 10.203 12.628) 19.175 1.959 ( -10.130 10.130 9.662) 17.280 2.445 ( 1.156 -1.156 -7.080) 7.266 2.627 ( 0.221 -0.221 -6.756) 6.763 2.685 ( -0.987 0.987 -4.860) 5.057 3.181 ( -10.890 10.890 3.703) 15.840 3.223 ( 0.351 -0.351 10.479) 10.491 3.429 ( -23.622 23.622 8.311) 34.425 3.498 ( -11.704 11.704 13.330) 21.252 4.520 ( 6.026 -6.026 6.141) 10.504 4.885 ( 1.176 -1.176 27.992) 28.041 4.949 ( 0.407 -0.407 36.560) 36.564 5.640 ( -2.571 2.571 -10.527) 11.137 6.345 ( 7.417 -7.417 -0.565) 10.504 6.407 ( 6.270 -6.270 0.958) 8.918 7.452 ( 0.323 -0.323 -11.557) 11.566 7.683 ( -8.357 8.357 -12.744) 17.380 8.578 ( 0.113 -0.113 8.254) 8.255 8.891 ( 7.550 -7.550 1.137) 10.737 9.166 ( -0.613 0.613 -0.195) 0.889 9.440 ( 6.509 -6.509 -1.234) 9.288 9.933 ( -3.920 3.920 -4.641) 7.230 10.451 ( -3.679 3.679 14.135) 15.062 10.973 ( 0.135 -0.135 11.099) 11.101 17.262 ( 1.329 -1.329 1.921) 2.688 17.275 ( 1.447 -1.447 0.734) 2.174 18.410 ( -11.847 11.847 -28.571) 33.121 19.712 ( 2.357 -2.357 -0.124) 3.336 20.855 ( 4.844 -4.844 4.168) 8.019 21.196 ( 5.214 -5.214 -2.381) 7.749 ======================= 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 6.24e-05 6.24e-05 2.25e-05 3.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.198 ( -3.973 3.973 -0.048) 5.618 2.259 ( -7.059 7.059 7.335) 12.388 2.362 ( -0.362 0.362 -4.943) 4.969 2.566 ( -1.019 1.019 -2.310) 2.723 2.634 ( 0.979 -0.979 -3.748) 3.996 3.289 ( 3.337 -3.337 8.491) 9.714 3.491 ( -12.295 12.295 3.084) 17.660 3.857 ( -2.311 2.311 2.179) 3.928 4.094 ( -23.126 23.126 4.523) 33.016 4.326 ( -5.021 5.021 -15.261) 16.832 5.064 ( 4.444 -4.444 14.293) 15.614 5.188 ( 8.290 -8.290 19.869) 23.070 5.669 ( 2.410 -2.410 3.331) 4.766 6.105 ( 8.843 -8.843 -6.063) 13.898 6.297 ( 5.473 -5.473 7.518) 10.790 7.392 ( -1.869 1.869 -0.909) 2.795 7.817 ( -11.705 11.705 -4.781) 17.230 8.538 ( 9.516 -9.516 -2.305) 13.653 8.840 ( 0.444 -0.444 13.536) 13.550 9.050 ( 9.774 -9.774 1.724) 13.930 9.382 ( -4.212 4.212 -6.541) 8.846 9.953 ( -4.102 4.102 -8.606) 10.379 10.646 ( 1.346 -1.346 13.682) 13.814 11.057 ( 0.814 -0.814 4.529) 4.673 17.244 ( 1.578 -1.578 0.358) 2.260 17.268 ( 0.770 -0.770 3.265) 3.441 18.392 ( -13.615 13.615 -25.105) 31.639 19.654 ( 2.353 -2.353 0.049) 3.328 20.820 ( 4.387 -4.387 8.339) 10.394 21.056 ( 3.621 -3.621 -2.304) 5.616 ======================= 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 6.24e-05 6.24e-05 2.25e-05 3.39e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.132 ( 3.209 -3.209 -9.795) 10.795 2.348 ( -2.291 2.291 -2.686) 4.208 2.435 ( -1.116 1.116 2.578) 3.023 2.565 ( 0.246 -0.246 -1.647) 1.683 2.644 ( -3.052 3.052 4.412) 6.172 3.276 ( 4.750 -4.750 5.809) 8.881 3.550 ( 9.062 -9.062 -19.506) 23.339 3.792 ( -8.792 8.792 2.333) 12.650 4.548 ( -9.764 9.764 -1.029) 13.846 4.562 ( -11.995 11.995 1.424) 17.023 4.973 ( 12.091 -12.091 2.673) 17.307 5.013 ( 18.533 -18.533 4.346) 26.568 5.572 ( 3.259 -3.259 0.157) 4.612 5.871 ( 2.274 -2.274 -6.109) 6.904 6.343 ( 1.149 -1.149 11.105) 11.223 7.492 ( -2.976 2.976 5.950) 7.288 8.098 ( -12.962 12.962 0.589) 18.341 8.213 ( 11.513 -11.513 -5.815) 17.289 8.828 ( 9.534 -9.534 1.145) 13.532 9.070 ( -2.320 2.320 18.146) 18.441 9.407 ( -3.978 3.978 -6.705) 8.753 9.911 ( -2.709 2.709 -12.412) 12.990 10.709 ( 6.330 -6.330 12.128) 15.074 11.036 ( 2.194 -2.194 -1.912) 3.644 17.213 ( 1.154 -1.154 0.052) 1.632 17.296 ( 0.721 -0.721 4.069) 4.194 18.468 ( -15.178 15.178 -19.506) 29.004 19.608 ( 1.473 -1.473 0.127) 2.088 20.819 ( 7.087 -7.087 12.607) 16.105 21.005 ( -3.087 3.087 -3.667) 5.701 ======================= 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 6.24e-05 6.24e-05 2.25e-05 3.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.863 ( 8.612 -8.612 -10.424) 16.031 2.327 ( 8.094 -8.094 -1.000) 11.490 2.407 ( -4.303 4.303 -0.808) 6.138 2.638 ( -4.048 4.048 0.744) 5.773 2.760 ( -1.829 1.829 4.279) 5.000 3.161 ( 5.923 -5.923 -13.038) 15.497 3.194 ( 6.565 -6.565 1.741) 9.446 3.901 ( 2.069 -2.069 1.038) 3.105 4.466 ( 25.620 -25.620 -4.022) 36.454 4.481 ( 12.900 -12.900 -1.145) 18.279 4.573 ( 20.413 -20.413 -3.204) 29.045 4.677 ( 2.994 -2.994 0.077) 4.235 5.719 ( -14.354 14.354 1.219) 20.336 5.868 ( -4.340 4.340 -1.588) 6.340 6.449 ( -0.229 0.229 6.854) 6.862 7.648 ( -3.115 3.115 7.874) 9.023 7.926 ( 4.340 -4.340 -8.136) 10.191 8.407 ( -11.920 11.920 0.510) 16.866 8.636 ( 7.653 -7.653 1.056) 10.874 9.343 ( -1.427 1.427 19.042) 19.149 9.408 ( -1.731 1.731 -4.438) 5.068 9.785 ( -0.654 0.654 -15.392) 15.420 10.635 ( 9.942 -9.942 8.136) 16.244 10.919 ( 4.100 -4.100 -4.315) 7.228 17.194 ( 0.379 -0.379 -0.067) 0.540 17.320 ( 0.926 -0.926 2.860) 3.146 18.655 ( -15.883 15.883 -11.090) 25.051 19.591 ( -0.003 0.003 0.089) 0.089 20.780 ( 6.281 -6.281 8.287) 12.148 21.103 ( -6.368 6.368 -0.593) 9.026 ======================= 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 6.24e-05 6.24e-05 2.25e-05 3.39e-05 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.524 ( 13.079 -13.079 0.000) 18.496 2.069 ( 12.955 -12.955 0.000) 18.321 2.524 ( -5.572 5.572 0.000) 7.880 2.733 ( -3.537 3.537 0.000) 5.002 2.817 ( -0.530 0.530 0.000) 0.749 2.964 ( 14.472 -14.472 0.000) 20.467 2.983 ( 2.534 -2.534 0.000) 3.584 3.739 ( 10.882 -10.882 0.000) 15.389 3.779 ( 28.438 -28.438 0.000) 40.217 3.968 ( 26.800 -26.800 0.000) 37.901 4.117 ( 14.551 -14.551 0.000) 20.578 4.407 ( 19.876 -19.876 0.000) 28.110 5.995 ( -6.883 6.883 0.000) 9.735 6.141 ( -18.259 18.259 0.000) 25.822 6.496 ( -0.294 0.294 0.000) 0.416 7.833 ( -3.390 3.390 0.000) 4.794 7.833 ( -5.189 5.189 0.000) 7.339 8.481 ( 6.122 -6.122 0.000) 8.658 8.671 ( -10.187 10.187 0.000) 14.407 9.394 ( 0.394 -0.394 0.000) 0.558 9.545 ( 0.670 -0.670 0.000) 0.948 9.611 ( 0.800 -0.800 0.000) 1.131 10.430 ( 11.214 -11.214 0.000) 15.859 10.764 ( 6.292 -6.292 0.000) 8.899 17.194 ( -0.418 0.418 0.000) 0.591 17.315 ( 0.936 -0.936 0.000) 1.324 18.958 ( -15.042 15.042 0.000) 21.273 19.610 ( -1.541 1.541 0.000) 2.180 20.711 ( 4.196 -4.196 0.000) 5.933 21.262 ( -6.833 6.833 0.000) 9.663 ======================= 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 6.24e-05 6.24e-05 2.25e-05 3.39e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.611 ( 0.000 -0.000 18.102) 18.102 1.611 ( 0.000 -0.000 18.102) 18.102 2.485 ( -0.000 0.000 -9.194) 9.194 2.605 ( 0.000 -0.000 15.041) 15.041 2.623 ( -0.000 0.000 -6.768) 6.768 2.623 ( -0.000 0.000 -6.768) 6.768 3.071 ( 0.000 -0.000 3.839) 3.839 3.071 ( 0.000 -0.000 3.839) 3.839 3.347 ( 0.000 -0.000 23.388) 23.388 4.703 ( 0.000 -0.000 16.218) 16.218 4.941 ( 0.000 -0.000 45.685) 45.685 4.941 ( 0.000 -0.000 45.685) 45.685 5.567 ( -0.000 0.000 -32.845) 32.845 6.541 ( 0.000 -0.000 1.939) 1.939 6.541 ( 0.000 -0.000 1.939) 1.939 7.451 ( -0.000 0.000 -15.299) 15.299 7.451 ( -0.000 0.000 -15.299) 15.299 8.595 ( 0.000 -0.000 7.504) 7.504 9.055 ( 0.000 -0.000 0.085) 0.085 9.055 ( 0.000 -0.000 0.085) 0.085 9.840 ( -0.000 0.000 -3.299) 3.299 9.840 ( -0.000 0.000 -3.299) 3.299 10.173 ( 0.000 -0.000 16.368) 16.368 11.013 ( 0.000 -0.000 16.175) 16.175 17.315 ( 0.000 -0.000 1.029) 1.029 17.315 ( 0.000 -0.000 1.029) 1.029 18.077 ( -0.000 0.000 -25.582) 25.582 19.776 ( -0.000 0.000 -0.295) 0.295 20.932 ( -0.000 0.000 -8.200) 8.200 21.389 ( 0.000 -0.000 2.611) 2.611 ======================= 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 6.24e-05 6.24e-05 2.25e-05 3.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.892 ( -6.322 6.322 14.160) 16.747 1.895 ( -6.348 6.348 13.331) 16.072 2.375 ( 0.399 -0.399 -7.671) 7.691 2.540 ( -0.120 0.120 -7.392) 7.394 2.566 ( -2.187 2.187 -6.866) 7.530 2.954 ( -13.767 13.767 9.817) 21.804 3.170 ( -5.346 5.346 4.977) 9.052 3.199 ( -6.076 6.076 4.821) 9.853 3.577 ( -0.047 0.047 15.752) 15.752 4.638 ( 7.385 -7.385 -18.041) 20.846 5.236 ( 4.100 -4.100 14.814) 15.908 5.409 ( 1.728 -1.728 33.767) 33.855 5.541 ( -5.805 5.805 17.913) 19.705 6.500 ( 5.347 -5.347 0.220) 7.566 6.534 ( 2.719 -2.719 1.974) 4.323 7.308 ( -1.125 1.125 -9.084) 9.222 7.367 ( -5.868 5.868 -9.610) 12.697 8.678 ( 0.025 -0.025 7.293) 7.293 9.021 ( 2.633 -2.633 -0.486) 3.755 9.085 ( -2.878 2.878 -1.452) 4.322 9.655 ( 9.643 -9.643 -2.492) 13.863 9.805 ( -1.233 1.233 -5.407) 5.681 10.457 ( -6.735 6.735 11.701) 15.088 11.167 ( 2.246 -2.246 13.342) 13.715 17.313 ( 0.984 -0.984 1.507) 2.051 17.315 ( 0.981 -0.981 0.818) 1.610 17.883 ( -6.590 6.590 -21.729) 23.643 19.756 ( 1.386 -1.386 -0.200) 1.970 20.827 ( -0.714 0.714 -8.914) 8.971 21.371 ( 4.927 -4.927 4.506) 8.298 ======================= 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 6.24e-05 6.24e-05 2.25e-05 3.39e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.144 ( -3.167 3.167 5.180) 6.848 2.195 ( -6.502 6.502 9.281) 13.065 2.297 ( -0.228 0.228 -4.808) 4.819 2.481 ( -2.470 2.470 -4.518) 5.711 2.553 ( -2.818 2.818 -6.074) 7.265 3.279 ( -8.691 8.691 4.022) 12.932 3.405 ( -2.810 2.810 6.566) 7.675 3.596 ( -22.027 22.027 5.123) 31.570 3.787 ( -7.158 7.158 8.896) 13.476 4.123 ( 9.150 -9.150 -27.106) 30.036 5.327 ( 3.731 -3.731 11.749) 12.880 5.628 ( 7.090 -7.090 20.519) 22.838 5.793 ( 1.253 -1.253 10.785) 10.930 6.264 ( 10.746 -10.746 -7.132) 16.787 6.478 ( 3.608 -3.608 3.212) 6.029 7.315 ( -3.447 3.447 0.414) 4.892 7.508 ( -10.661 10.661 -0.740) 15.094 8.733 ( 4.887 -4.887 4.158) 8.066 8.969 ( 0.147 -0.147 5.058) 5.063 9.144 ( -3.590 3.590 -2.236) 5.547 9.377 ( 10.296 -10.296 -2.887) 14.845 9.764 ( -2.077 2.077 -8.439) 8.936 10.720 ( -5.090 5.090 8.030) 10.784 11.213 ( 4.680 -4.680 8.071) 10.438 17.289 ( 1.684 -1.684 0.441) 2.421 17.324 ( 0.430 -0.430 3.463) 3.516 17.846 ( -10.036 10.036 -18.183) 23.066 19.710 ( 2.226 -2.226 -0.040) 3.148 20.779 ( -2.845 2.845 -5.929) 7.165 21.276 ( 7.591 -7.591 5.125) 11.896 ======================= 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 6.24e-05 6.24e-05 2.25e-05 3.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.128 ( 3.268 -3.268 -3.528) 5.814 2.275 ( -1.382 1.382 -2.032) 2.820 2.406 ( -4.255 4.255 4.929) 7.779 2.538 ( -0.694 0.694 -4.020) 4.138 2.587 ( -5.613 5.613 2.475) 8.315 3.433 ( 4.966 -4.966 3.206) 7.720 3.561 ( -11.553 11.553 2.031) 16.464 3.600 ( 10.480 -10.480 -13.794) 20.248 4.170 ( -21.213 21.213 1.680) 30.046 4.192 ( -17.520 17.520 1.423) 24.818 5.277 ( 8.943 -8.943 4.146) 13.309 5.540 ( 17.466 -17.466 10.159) 26.709 5.732 ( 8.067 -8.067 0.717) 11.431 5.907 ( 7.436 -7.436 -8.599) 13.584 6.472 ( 1.237 -1.237 4.823) 5.130 7.440 ( -4.748 4.748 2.602) 7.201 7.806 ( -12.607 12.607 1.857) 17.926 8.500 ( 13.775 -13.775 -0.838) 19.498 9.074 ( 10.289 -10.289 0.302) 14.555 9.172 ( -5.617 5.617 12.396) 14.723 9.242 ( -4.356 4.356 -3.988) 7.339 9.697 ( -1.941 1.941 -10.881) 11.222 10.882 ( -1.793 1.793 5.388) 5.955 11.133 ( 6.854 -6.854 1.669) 9.836 17.250 ( 1.774 -1.774 0.121) 2.511 17.360 ( 0.646 -0.646 3.591) 3.706 17.940 ( -13.181 13.181 -11.428) 21.865 19.655 ( 2.269 -2.269 0.043) 3.208 20.823 ( -4.896 4.896 -2.318) 7.301 21.142 ( 8.062 -8.062 4.032) 12.093 ======================= 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 6.24e-05 6.24e-05 2.25e-05 3.39e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.984 ( 6.237 -6.237 0.000) 8.821 2.314 ( -2.871 2.871 0.000) 4.060 2.467 ( 3.949 -3.949 0.000) 5.585 2.542 ( -4.232 4.232 0.000) 5.985 2.728 ( -3.928 3.928 0.000) 5.556 3.232 ( 8.213 -8.213 0.000) 11.615 3.365 ( 6.361 -6.361 0.000) 8.996 3.826 ( -8.295 8.295 0.000) 11.731 4.551 ( -8.258 8.258 0.000) 11.679 4.580 ( -11.182 11.182 0.000) 15.813 5.002 ( 15.730 -15.730 0.000) 22.246 5.058 ( 24.745 -24.745 0.000) 34.995 5.563 ( 2.589 -2.589 0.000) 3.661 5.789 ( -0.344 0.344 0.000) 0.487 6.491 ( 0.236 -0.236 0.000) 0.333 7.580 ( -5.334 5.334 0.000) 7.543 8.120 ( -12.603 12.603 0.000) 17.823 8.136 ( 14.643 -14.643 0.000) 20.709 8.839 ( 9.098 -9.098 0.000) 12.866 9.318 ( -3.588 3.588 0.000) 5.074 9.427 ( -5.653 5.653 0.000) 7.995 9.624 ( -0.327 0.327 0.000) 0.462 10.932 ( 9.562 -9.562 0.000) 13.522 10.940 ( 0.603 -0.603 0.000) 0.852 17.214 ( 1.245 -1.245 0.000) 1.761 17.362 ( 0.980 -0.980 0.000) 1.386 18.213 ( -15.329 15.329 0.000) 21.679 19.610 ( 1.453 -1.453 0.000) 2.054 20.944 ( -5.609 5.609 0.000) 7.933 20.988 ( 6.687 -6.687 0.000) 9.457 ======================= 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 6.24e-05 6.24e-05 2.25e-05 3.39e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.978 ( 0.000 -0.000 12.748) 12.748 1.978 ( 0.000 -0.000 12.748) 12.748 2.293 ( -0.000 0.000 -6.267) 6.267 2.449 ( -0.000 0.000 -7.727) 7.727 2.449 ( -0.000 0.000 -7.727) 7.727 2.890 ( 0.000 -0.000 8.382) 8.382 3.171 ( 0.000 -0.000 4.038) 4.038 3.171 ( 0.000 -0.000 4.038) 4.038 3.744 ( 0.000 -0.000 10.947) 10.947 4.422 ( -0.000 0.000 -29.137) 29.137 5.409 ( 0.000 -0.000 10.891) 10.891 5.778 ( 0.000 -0.000 23.180) 23.180 5.778 ( 0.000 -0.000 23.180) 23.180 6.570 ( -0.000 0.000 -1.370) 1.370 6.570 ( -0.000 0.000 -1.370) 1.370 7.225 ( -0.000 0.000 -1.215) 1.215 7.225 ( -0.000 0.000 -1.215) 1.215 8.744 ( 0.000 -0.000 4.556) 4.556 9.023 ( -0.000 0.000 -2.967) 2.967 9.023 ( -0.000 0.000 -2.967) 2.967 9.743 ( -0.000 0.000 -3.799) 3.799 9.743 ( -0.000 0.000 -3.799) 3.799 10.495 ( 0.000 -0.000 9.853) 9.853 11.342 ( 0.000 -0.000 10.407) 10.407 17.336 ( 0.000 -0.000 0.662) 0.662 17.336 ( 0.000 -0.000 0.662) 0.662 17.592 ( -0.000 0.000 -14.342) 14.342 19.770 ( -0.000 0.000 -0.182) 0.182 20.706 ( -0.000 0.000 -8.432) 8.432 21.477 ( 0.000 -0.000 3.366) 3.366 ======================= 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 6.24e-05 6.24e-05 2.25e-05 3.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.162 ( -2.799 2.799 9.158) 9.977 2.176 ( -4.580 4.580 9.949) 11.872 2.240 ( -0.490 0.490 -3.011) 3.090 2.360 ( -1.041 1.041 -7.626) 7.767 2.390 ( -2.831 2.831 -7.903) 8.859 3.117 ( -10.426 10.426 3.616) 15.181 3.272 ( -6.889 6.889 2.680) 10.105 3.307 ( -7.535 7.535 3.302) 11.156 3.823 ( 1.868 -1.868 5.310) 5.930 4.045 ( 5.959 -5.959 -18.467) 20.299 5.502 ( 1.668 -1.668 6.625) 7.032 5.950 ( 2.859 -2.859 12.078) 12.737 5.964 ( 1.774 -1.774 9.613) 9.934 6.431 ( 8.557 -8.557 -4.881) 13.049 6.530 ( 0.617 -0.617 -2.116) 2.289 7.270 ( -1.835 1.835 3.062) 4.014 7.323 ( -6.077 6.077 3.339) 9.219 8.830 ( -2.497 2.497 5.467) 6.509 8.965 ( 1.038 -1.038 -4.057) 4.314 9.021 ( -2.894 2.894 -2.847) 4.986 9.594 ( 8.514 -8.514 -1.608) 12.148 9.690 ( 1.171 -1.171 -3.068) 3.487 10.659 ( -5.319 5.319 4.600) 8.817 11.398 ( 3.255 -3.255 5.313) 7.030 17.329 ( 1.096 -1.096 0.318) 1.582 17.361 ( -0.972 0.972 3.033) 3.330 17.504 ( -4.020 4.020 -10.182) 11.662 19.753 ( 1.309 -1.309 -0.072) 1.853 20.650 ( -2.036 2.036 -4.437) 5.289 21.459 ( 4.050 -4.050 2.137) 6.113 ======================= 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 6.24e-05 6.24e-05 2.25e-05 3.39e-05 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.191 ( 2.954 -2.954 0.000) 4.178 2.238 ( -0.512 0.512 0.000) 0.724 2.361 ( -3.011 3.011 0.000) 4.258 2.422 ( -5.719 5.719 0.000) 8.088 2.438 ( -7.421 7.421 0.000) 10.495 3.335 ( -8.191 8.191 0.000) 11.584 3.544 ( -6.008 6.008 0.000) 8.496 3.658 ( -21.175 21.175 0.000) 29.947 3.680 ( 8.988 -8.988 0.000) 12.711 3.901 ( -4.246 4.246 0.000) 6.005 5.467 ( 4.727 -4.727 0.000) 6.684 5.918 ( 6.067 -6.067 0.000) 8.580 5.948 ( 4.137 -4.137 0.000) 5.850 6.075 ( 16.893 -16.893 0.000) 23.890 6.513 ( 0.309 -0.309 0.000) 0.437 7.354 ( -3.590 3.590 0.000) 5.077 7.545 ( -10.280 10.280 0.000) 14.539 8.778 ( 9.100 -9.100 0.000) 12.869 9.059 ( -8.592 8.592 0.000) 12.151 9.095 ( -4.628 4.628 0.000) 6.546 9.344 ( 11.081 -11.081 0.000) 15.671 9.631 ( 1.287 -1.287 0.000) 1.821 10.818 ( -5.191 5.191 0.000) 7.342 11.315 ( 6.163 -6.163 0.000) 8.716 17.295 ( 1.785 -1.785 0.000) 2.524 17.402 ( 0.645 -0.645 0.000) 0.913 17.590 ( -9.882 9.882 0.000) 13.975 19.710 ( 2.165 -2.165 0.000) 3.062 20.698 ( -3.973 3.973 0.000) 5.619 21.343 ( 6.694 -6.694 0.000) 9.466 ======================= 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 6.24e-05 6.24e-05 2.25e-05 3.39e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.200 ( 0.000 -0.000 0.000) 0.000 2.200 ( 0.000 -0.000 0.000) 0.000 2.214 ( 0.000 -0.000 0.000) 0.000 2.285 ( -0.000 0.000 -0.000) 0.000 2.285 ( -0.000 0.000 -0.000) 0.000 2.991 ( 0.000 -0.000 0.000) 0.000 3.227 ( 0.000 -0.000 0.000) 0.000 3.227 ( 0.000 -0.000 0.000) 0.000 3.926 ( -0.000 0.000 -0.000) 0.000 3.963 ( 0.000 -0.000 0.000) 0.000 5.562 ( 0.000 -0.000 0.000) 0.000 6.052 ( -0.000 0.000 -0.000) 0.000 6.052 ( -0.000 0.000 -0.000) 0.000 6.510 ( 0.000 -0.000 0.000) 0.000 6.510 ( 0.000 -0.000 0.000) 0.000 7.277 ( 0.000 -0.000 0.000) 0.000 7.277 ( 0.000 -0.000 0.000) 0.000 8.800 ( 0.000 -0.000 0.000) 0.000 8.966 ( 0.000 -0.000 0.000) 0.000 8.966 ( 0.000 -0.000 0.000) 0.000 9.695 ( 0.000 -0.000 0.000) 0.000 9.695 ( 0.000 -0.000 0.000) 0.000 10.616 ( 0.000 -0.000 0.000) 0.000 11.471 ( 0.000 -0.000 0.000) 0.000 17.344 ( 0.000 -0.000 0.000) 0.000 17.344 ( 0.000 -0.000 0.000) 0.000 17.419 ( 0.000 -0.000 0.000) 0.000 19.768 ( 0.000 -0.000 0.000) 0.000 20.597 ( 0.000 -0.000 0.000) 0.000 21.520 ( 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 6.24e-05 6.24e-05 2.25e-05 3.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( 0.000 9.375 19.329) 21.483 1.588 ( 0.000 26.953 13.896) 30.324 2.635 ( -0.000 -0.837 -5.458) 5.522 2.657 ( 0.000 7.794 33.849) 34.735 2.716 ( 0.000 26.818 6.992) 27.714 2.786 ( 0.000 5.741 -2.411) 6.227 2.814 ( -0.000 1.806 -2.055) 2.736 3.004 ( 0.000 2.925 3.970) 4.932 3.253 ( 0.000 20.406 0.891) 20.425 3.759 ( 0.000 4.404 53.591) 53.772 3.922 ( 0.000 16.237 44.140) 47.032 4.115 ( 0.000 -4.975 23.921) 24.433 6.163 ( -0.000 -10.040 -15.851) 18.763 6.505 ( -0.000 -8.002 -13.397) 15.605 6.508 ( -0.000 -0.487 0.240) 0.543 7.856 ( -0.000 1.220 -13.430) 13.485 7.873 ( -0.000 1.001 -13.276) 13.314 8.397 ( 0.000 0.659 7.594) 7.622 8.951 ( -0.000 -9.743 -2.188) 9.985 9.205 ( 0.000 10.261 -4.892) 11.367 9.565 ( 0.000 -4.697 6.437) 7.969 9.753 ( -0.000 -7.877 6.286) 10.078 10.144 ( 0.000 12.944 9.930) 16.314 10.652 ( 0.000 2.853 12.393) 12.717 17.236 ( -0.000 -2.951 0.735) 3.041 17.297 ( 0.000 0.547 0.963) 1.107 18.954 ( -0.000 11.028 -31.330) 33.214 19.734 ( -0.000 -4.911 0.425) 4.930 20.792 ( 0.000 -9.841 10.590) 14.457 21.393 ( -0.000 -4.131 -7.880) 8.898 ======================= 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 6.24e-05 6.24e-05 2.25e-05 3.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( -14.246 8.052 14.127) 21.618 2.015 ( -1.831 18.562 9.674) 21.012 2.506 ( 0.278 -3.758 -6.548) 7.554 2.697 ( 0.233 -1.058 -6.022) 6.119 2.766 ( 2.021 1.608 -3.352) 4.231 3.052 ( -5.062 2.882 9.465) 11.114 3.084 ( -5.496 3.620 12.714) 14.316 3.472 ( -10.671 38.732 9.032) 41.177 3.564 ( -2.812 25.034 4.399) 25.573 4.318 ( 1.452 -1.839 22.787) 22.907 4.449 ( -4.073 3.093 45.894) 46.178 4.550 ( -0.719 7.070 29.221) 30.073 5.843 ( 0.404 -2.600 -21.190) 21.353 6.236 ( 1.734 -16.419 -3.899) 16.965 6.471 ( 5.765 -1.413 -0.071) 5.936 7.650 ( 5.964 0.978 -12.335) 13.735 7.826 ( -7.949 4.747 -11.476) 14.745 8.504 ( 1.275 3.005 8.272) 8.893 8.781 ( 0.463 -15.668 -1.112) 15.714 9.252 ( 3.200 6.777 -4.128) 8.556 9.470 ( 8.339 -3.424 1.502) 9.139 9.843 ( -12.350 -3.930 2.628) 13.224 10.392 ( 4.549 10.637 12.087) 16.731 10.838 ( -2.807 2.348 9.950) 10.601 17.215 ( -0.132 -2.174 1.008) 2.400 17.300 ( 2.577 0.694 0.988) 2.845 18.756 ( -9.550 7.086 -30.020) 32.289 19.676 ( 0.184 -5.583 0.993) 5.674 20.770 ( 7.897 -5.686 10.543) 14.348 21.237 ( 1.118 -4.939 -7.508) 9.056 ======================= 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 6.24e-05 6.24e-05 2.25e-05 3.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.039 ( -14.076 4.307 7.624) 16.577 2.295 ( -1.416 10.846 4.006) 11.649 2.404 ( -1.035 -2.177 -4.880) 5.443 2.602 ( 0.584 -1.799 -5.230) 5.561 2.702 ( 3.881 -0.509 -2.275) 4.528 3.205 ( 4.037 0.665 9.478) 10.324 3.365 ( -18.554 6.460 4.743) 20.211 3.853 ( -1.063 7.976 3.102) 8.624 4.177 ( -12.237 35.353 4.834) 37.722 4.476 ( -1.512 6.666 -1.100) 6.923 4.801 ( -0.501 -6.499 12.481) 14.081 4.960 ( 3.290 1.251 31.974) 32.167 5.648 ( -0.747 -3.401 -6.695) 7.546 6.006 ( -0.684 -14.344 -0.348) 14.365 6.351 ( 12.083 -1.183 1.734) 12.264 7.480 ( 4.972 2.085 -7.497) 9.235 7.920 ( -8.089 11.380 -4.275) 14.601 8.513 ( 3.412 -15.647 -3.104) 16.312 8.668 ( 0.210 1.455 11.317) 11.412 9.121 ( 15.641 -2.375 -0.474) 15.828 9.435 ( -5.205 1.729 -4.969) 7.401 9.955 ( -10.740 -1.152 -2.579) 11.105 10.563 ( 8.271 5.578 12.836) 16.257 10.990 ( -2.810 1.551 5.144) 6.063 17.213 ( -0.091 -1.171 1.621) 2.002 17.281 ( 3.631 0.585 0.987) 3.808 18.633 ( -16.615 3.129 -26.873) 31.749 19.629 ( 0.492 -3.554 1.149) 3.768 20.742 ( 12.172 -1.967 12.794) 17.769 21.091 ( -0.438 -3.718 -6.661) 7.641 ======================= 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 6.24e-05 6.24e-05 2.25e-05 3.39e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.224 ( -3.953 0.000 -3.953) 5.590 2.362 ( -2.848 0.000 -2.848) 4.027 2.380 ( -1.499 0.000 -1.499) 2.120 2.566 ( -1.273 0.000 -1.273) 1.800 2.638 ( 2.564 0.000 2.564) 3.626 3.236 ( 6.732 0.000 6.732) 9.520 3.731 ( -4.757 -0.000 -4.757) 6.728 3.736 ( -4.707 0.000 -4.707) 6.657 4.514 ( -7.752 0.000 -7.752) 10.962 4.670 ( -0.412 0.000 -0.412) 0.583 4.695 ( -2.231 -0.000 -2.231) 3.155 5.147 ( 15.834 -0.000 15.834) 22.393 5.574 ( 2.582 0.000 2.582) 3.651 5.942 ( -0.889 0.000 -0.889) 1.257 6.261 ( 8.600 0.000 8.600) 12.163 7.416 ( -0.729 -0.000 -0.729) 1.030 8.118 ( -2.515 0.000 -2.515) 3.556 8.268 ( -0.341 -0.000 -0.341) 0.482 8.829 ( 5.681 0.000 5.681) 8.035 8.926 ( 8.820 0.000 8.820) 12.473 9.452 ( -6.876 0.000 -6.876) 9.724 9.998 ( -7.175 0.000 -7.175) 10.147 10.625 ( 11.295 0.000 11.295) 15.973 11.049 ( 0.275 0.000 0.275) 0.389 17.220 ( 1.026 -0.000 1.026) 1.452 17.264 ( 2.319 0.000 2.319) 3.279 18.590 ( -22.292 0.000 -22.292) 31.526 19.611 ( 0.914 0.000 0.914) 1.293 20.736 ( 14.417 -0.000 14.417) 20.388 21.026 ( -4.494 0.000 -4.494) 6.355 ======================= 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 6.24e-05 6.24e-05 2.25e-05 3.39e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.674 ( 0.000 4.987 16.223) 16.973 1.907 ( 0.000 18.503 12.466) 22.311 2.458 ( -0.000 -2.197 -7.832) 8.135 2.620 ( -0.000 0.141 -6.996) 6.997 2.682 ( -0.000 4.150 -5.939) 7.246 2.970 ( 0.000 16.664 8.173) 18.560 3.141 ( 0.000 16.399 7.669) 18.104 3.237 ( 0.000 6.401 7.184) 9.622 3.400 ( 0.000 11.595 17.020) 20.594 4.607 ( 0.000 -7.509 11.105) 13.405 4.895 ( 0.000 -3.083 31.249) 31.400 4.960 ( 0.000 1.385 44.750) 44.771 5.596 ( -0.000 2.032 -18.748) 18.857 6.391 ( -0.000 -12.388 -0.552) 12.400 6.532 ( 0.000 -0.779 1.991) 2.138 7.485 ( -0.000 2.755 -15.825) 16.063 7.551 ( -0.000 7.824 -11.443) 13.862 8.591 ( 0.000 0.770 8.331) 8.367 8.954 ( -0.000 -10.091 1.277) 10.171 9.138 ( 0.000 5.740 -1.635) 5.968 9.634 ( -0.000 -8.989 -1.156) 9.063 9.809 ( -0.000 -2.756 -1.436) 3.108 10.403 ( 0.000 12.547 11.506) 17.024 10.980 ( 0.000 -2.230 14.163) 14.337 17.263 ( -0.000 -3.046 1.486) 3.389 17.321 ( 0.000 0.526 1.019) 1.147 18.237 ( -0.000 10.497 -27.320) 29.267 19.738 ( -0.000 -3.370 0.007) 3.370 20.911 ( -0.000 -1.680 -3.207) 3.621 21.278 ( -0.000 -7.759 1.131) 7.841 ======================= 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 6.24e-05 6.24e-05 2.25e-05 3.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.958 ( -9.327 3.563 10.905) 14.786 2.206 ( -0.504 11.325 5.946) 12.801 2.354 ( -0.255 -1.336 -5.706) 5.866 2.536 ( -0.880 -0.237 -6.986) 7.045 2.672 ( 1.438 5.363 -3.961) 6.821 3.177 ( -9.443 4.655 5.621) 11.935 3.357 ( 1.517 0.398 7.252) 7.419 3.669 ( -10.043 34.796 6.862) 36.861 3.749 ( -2.884 16.049 9.413) 18.828 4.392 ( 4.275 -8.870 -20.375) 22.629 5.076 ( -0.267 -10.342 15.523) 18.655 5.395 ( 6.801 0.148 29.845) 30.610 5.629 ( -4.534 0.975 8.732) 9.887 6.186 ( 0.763 -17.167 -2.490) 17.364 6.511 ( 6.822 -0.895 3.235) 7.603 7.350 ( -1.021 2.504 -11.048) 11.374 7.647 ( -3.099 16.685 -1.305) 17.021 8.690 ( 4.083 -1.118 6.140) 7.458 8.827 ( -1.517 -12.157 4.748) 13.139 9.179 ( -0.962 3.519 -2.403) 4.368 9.436 ( 9.019 -5.845 -4.115) 11.508 9.807 ( -7.121 -0.981 -5.076) 8.799 10.667 ( 0.328 9.332 10.155) 13.796 11.083 ( 0.903 -4.029 9.811) 10.645 17.256 ( 0.026 -1.914 2.455) 3.113 17.324 ( 2.491 0.622 1.016) 2.761 18.097 ( -8.270 8.637 -23.885) 26.711 19.691 ( 0.729 -3.737 0.367) 3.825 20.863 ( 0.122 2.400 -4.337) 4.959 21.182 ( 4.322 -9.385 4.595) 11.308 ======================= 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 6.24e-05 6.24e-05 2.25e-05 3.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.160 ( -3.040 0.151 0.808) 3.149 2.296 ( -1.964 0.322 -2.528) 3.218 2.325 ( -2.824 2.080 -0.217) 3.514 2.508 ( -4.277 0.238 -3.368) 5.449 2.682 ( 4.034 4.992 1.400) 6.569 3.385 ( 3.637 -2.386 5.267) 6.831 3.484 ( -15.711 9.701 4.853) 19.092 3.757 ( 6.991 -12.109 -14.627) 20.235 4.232 ( -8.810 17.404 -3.722) 19.859 4.281 ( -10.578 29.388 1.091) 31.252 4.992 ( 0.021 -25.130 4.008) 25.447 5.534 ( 13.899 0.180 16.375) 21.479 5.690 ( 4.416 -7.389 2.851) 9.068 5.981 ( 2.598 -6.963 -2.366) 7.800 6.459 ( 8.503 0.275 6.498) 10.705 7.328 ( -7.752 -0.431 -3.473) 8.505 7.941 ( -1.569 21.900 4.570) 22.427 8.472 ( 9.241 -17.479 -0.982) 19.796 8.948 ( -3.511 -0.981 10.331) 10.955 9.122 ( 8.773 -3.035 1.809) 9.458 9.298 ( -2.949 1.859 -5.817) 6.781 9.805 ( -6.216 1.126 -9.151) 11.120 10.840 ( 4.118 4.003 9.252) 10.889 11.090 ( 2.116 -4.402 2.954) 5.708 17.259 ( 2.126 -0.664 1.555) 2.716 17.320 ( 1.591 -0.063 2.840) 3.256 18.071 ( -15.225 6.471 -18.866) 25.092 19.647 ( 1.272 -2.187 0.460) 2.571 20.874 ( -2.387 4.865 -3.267) 6.328 21.074 ( 7.330 -7.843 6.506) 12.552 ======================= 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 6.24e-05 6.24e-05 2.25e-05 3.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.047 ( 6.728 -3.621 -6.643) 10.125 2.314 ( -3.267 1.751 -1.148) 3.880 2.398 ( -2.899 -4.938 1.400) 5.895 2.522 ( -4.916 0.830 -1.629) 5.244 2.732 ( 0.936 2.096 3.889) 4.515 3.316 ( 6.581 -5.207 -9.768) 12.878 3.370 ( 7.320 -5.817 -0.881) 9.392 3.817 ( -8.960 9.079 2.058) 12.921 4.430 ( -13.373 -3.654 -0.286) 13.866 4.591 ( 2.257 -38.385 -2.943) 38.564 4.700 ( -2.129 20.689 0.443) 20.803 5.409 ( 29.288 -0.973 6.615) 30.042 5.600 ( 4.658 1.209 -0.821) 4.881 5.870 ( 3.514 5.310 -3.069) 7.068 6.483 ( 3.803 1.269 6.324) 7.488 7.423 ( -13.270 -3.209 0.975) 13.687 8.089 ( 9.053 -17.686 -0.509) 19.875 8.293 ( 0.377 21.649 1.419) 21.699 8.850 ( 9.546 -7.172 -0.236) 11.942 9.226 ( -5.379 -0.408 7.098) 8.916 9.349 ( -4.672 3.518 3.184) 6.659 9.759 ( -2.664 2.802 -11.275) 11.919 10.862 ( 8.773 -5.703 7.745) 13.018 11.018 ( 3.817 -0.093 -2.913) 4.802 17.232 ( 2.792 0.158 0.164) 2.802 17.342 ( 0.841 -0.813 3.017) 3.235 18.172 ( -21.029 3.947 -10.627) 23.890 19.625 ( 1.641 0.715 0.260) 1.809 20.939 ( -4.985 -0.533 -1.751) 5.311 20.997 ( 8.156 2.027 5.697) 10.153 ======================= 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 6.24e-05 6.24e-05 2.25e-05 3.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.824 ( 11.480 -6.995 -0.000) 13.443 2.277 ( 5.389 -11.616 0.000) 12.806 2.390 ( -5.326 3.269 0.000) 6.249 2.609 ( -6.580 1.384 0.000) 6.724 2.771 ( -2.525 -1.812 0.000) 3.108 3.087 ( 6.130 -3.827 -0.000) 7.227 3.263 ( 9.663 -1.240 -0.000) 9.743 3.842 ( 3.175 -12.621 0.000) 13.015 4.014 ( 6.056 -43.694 0.000) 44.111 4.479 ( 1.185 -1.912 0.000) 2.249 4.796 ( 12.480 6.009 -0.000) 13.852 4.997 ( 42.036 -1.524 -0.000) 42.063 5.620 ( -9.977 1.219 0.000) 10.051 6.003 ( -1.337 17.322 -0.000) 17.374 6.507 ( 1.669 1.117 -0.000) 2.009 7.567 ( -15.381 -3.523 0.000) 15.779 7.800 ( 2.201 -12.797 0.000) 12.985 8.563 ( 0.266 20.597 -0.000) 20.599 8.664 ( 8.775 -5.356 -0.000) 10.281 9.280 ( -5.810 -5.325 0.000) 7.881 9.515 ( -3.936 2.627 0.000) 4.732 9.708 ( 2.559 5.282 -0.000) 5.869 10.685 ( 10.090 -11.042 0.000) 14.958 10.939 ( 8.066 0.800 -0.000) 8.106 17.211 ( 1.793 1.048 -0.000) 2.077 17.339 ( 0.998 -0.909 -0.000) 1.350 18.409 ( -25.777 -0.691 0.000) 25.786 19.634 ( 1.630 3.916 -0.000) 4.241 20.885 ( 6.395 -0.858 -0.000) 6.453 21.097 ( -4.753 6.840 -0.000) 8.329 ======================= 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 6.24e-05 6.24e-05 2.25e-05 3.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.003 ( 0.000 1.985 11.494) 11.664 2.162 ( 0.000 10.120 8.623) 13.296 2.294 ( -0.000 -0.015 -5.342) 5.342 2.442 ( -0.000 -0.356 -7.745) 7.753 2.534 ( 0.000 7.617 -5.947) 9.664 3.131 ( 0.000 7.287 5.372) 9.053 3.317 ( 0.000 22.968 5.901) 23.714 3.358 ( 0.000 11.486 4.913) 12.493 3.739 ( 0.000 3.033 9.416) 9.892 4.258 ( -0.000 -11.866 -27.435) 29.891 5.351 ( 0.000 -6.497 12.028) 13.671 5.741 ( 0.000 -2.985 15.604) 15.887 5.781 ( 0.000 0.059 22.522) 22.523 6.355 ( -0.000 -15.890 -3.697) 16.314 6.584 ( 0.000 0.916 0.763) 1.192 7.219 ( -0.000 -0.280 -3.945) 3.954 7.432 ( 0.000 16.437 1.704) 16.525 8.781 ( 0.000 2.888 7.505) 8.041 8.965 ( -0.000 -6.846 -0.878) 6.902 9.085 ( 0.000 4.170 -3.554) 5.479 9.549 ( -0.000 -11.418 -4.362) 12.222 9.724 ( -0.000 -1.423 -4.432) 4.655 10.647 ( 0.000 9.884 7.924) 12.668 11.274 ( 0.000 -5.308 9.487) 10.871 17.310 ( 0.000 -1.437 2.734) 3.089 17.342 ( 0.000 0.512 0.657) 0.833 17.702 ( -0.000 7.618 -17.081) 18.703 19.737 ( -0.000 -2.729 -0.040) 2.729 20.744 ( -0.000 3.149 -7.271) 7.923 21.375 ( -0.000 -7.776 4.279) 8.876 ======================= 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 6.24e-05 6.24e-05 2.25e-05 3.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.169 ( -2.583 0.134 6.246) 6.760 2.253 ( -0.087 0.367 -2.114) 2.148 2.275 ( -1.632 1.385 0.471) 2.192 2.384 ( -5.241 0.751 -5.687) 7.770 2.620 ( 1.715 12.720 -0.097) 12.835 3.293 ( -8.207 5.902 3.081) 10.568 3.505 ( 1.014 -0.057 6.336) 6.417 3.782 ( -9.138 31.838 2.054) 33.187 3.799 ( 4.691 -10.837 -18.475) 21.926 3.929 ( -3.768 15.037 2.734) 15.741 5.316 ( -0.176 -18.185 4.882) 18.829 5.794 ( 2.144 -7.459 6.875) 10.369 5.926 ( 6.720 -2.780 9.331) 11.830 6.094 ( 4.043 -12.711 -4.608) 14.112 6.575 ( 5.599 2.886 0.900) 6.363 7.226 ( -7.291 -2.879 0.240) 7.842 7.712 ( 0.068 22.721 3.649) 23.012 8.766 ( 8.961 -11.225 1.021) 14.399 8.985 ( -7.680 0.913 6.750) 10.266 9.113 ( -3.835 4.849 -3.342) 7.028 9.330 ( 6.729 -9.007 -3.228) 11.698 9.662 ( -1.240 -0.873 -5.025) 5.249 10.840 ( -1.166 8.642 3.890) 9.549 11.260 ( 3.013 -7.796 4.203) 9.355 17.317 ( 3.471 -0.049 1.372) 3.732 17.367 ( -0.344 -0.197 3.554) 3.576 17.658 ( -8.266 7.328 -12.211) 16.466 19.696 ( 0.910 -2.988 0.095) 3.125 20.740 ( -1.883 5.035 -3.490) 6.409 21.298 ( 3.896 -8.199 3.067) 9.582 ======================= 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 6.24e-05 6.24e-05 2.25e-05 3.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.123 ( 5.706 -2.688 -0.000) 6.308 2.261 ( -1.501 1.172 0.000) 1.905 2.392 ( -8.538 -2.127 0.000) 8.798 2.416 ( -6.055 1.521 0.000) 6.243 2.725 ( 3.361 8.404 -0.000) 9.051 3.439 ( 7.868 -9.945 0.000) 12.682 3.497 ( 2.646 -5.593 0.000) 6.188 3.554 ( -12.528 10.313 0.000) 16.227 4.215 ( -11.046 13.169 -0.000) 17.189 4.309 ( -10.398 30.334 -0.000) 32.067 5.032 ( 0.193 -32.900 0.000) 32.901 5.690 ( 3.428 -7.915 0.000) 8.625 5.789 ( 20.814 -3.420 -0.000) 21.093 5.899 ( 7.666 -1.089 -0.000) 7.743 6.552 ( 5.425 2.467 -0.000) 5.959 7.309 ( -12.728 -3.894 0.000) 13.310 8.018 ( 0.531 24.771 -0.000) 24.777 8.459 ( 11.700 -18.643 0.000) 22.011 9.043 ( 3.639 -9.146 0.000) 9.843 9.191 ( -1.776 0.336 0.000) 1.808 9.254 ( -7.709 6.622 0.000) 10.163 9.634 ( -0.589 1.568 -0.000) 1.675 10.959 ( 0.826 6.382 -0.000) 6.435 11.124 ( 6.065 -9.364 0.000) 11.156 17.275 ( 4.001 -0.097 -0.000) 4.002 17.382 ( 0.642 -0.975 0.000) 1.167 17.816 ( -15.621 7.248 0.000) 17.221 19.653 ( 1.486 -1.785 0.000) 2.322 20.819 ( -4.135 5.144 -0.000) 6.600 21.167 ( 6.656 -6.240 -0.000) 9.124 ======================= 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 6.24e-05 6.24e-05 2.25e-05 3.39e-05 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.215 ( 0.000 1.276 0.000) 1.276 2.221 ( 0.000 0.552 0.000) 0.552 2.278 ( -0.000 -0.548 -0.000) 0.548 2.284 ( -0.000 -0.120 0.000) 0.120 2.443 ( 0.000 16.112 -0.000) 16.112 3.201 ( 0.000 6.417 0.000) 6.417 3.390 ( 0.000 23.039 0.000) 23.039 3.444 ( 0.000 15.282 0.000) 15.282 3.800 ( -0.000 -9.494 0.000) 9.494 3.902 ( -0.000 -2.794 0.000) 2.794 5.499 ( -0.000 -7.522 0.000) 7.522 5.954 ( -0.000 -8.014 -0.000) 8.014 6.039 ( -0.000 -1.062 0.000) 1.062 6.273 ( -0.000 -16.203 0.000) 16.203 6.560 ( 0.000 3.879 0.000) 3.879 7.232 ( -0.000 -3.518 0.000) 3.518 7.494 ( 0.000 17.537 0.000) 17.537 8.935 ( 0.000 9.301 -0.000) 9.301 8.939 ( -0.000 -4.143 0.000) 4.143 8.973 ( 0.000 0.511 0.000) 0.511 9.490 ( -0.000 -13.297 0.000) 13.297 9.661 ( -0.000 -2.471 0.000) 2.471 10.746 ( 0.000 8.807 0.000) 8.807 11.392 ( -0.000 -6.282 0.000) 6.282 17.350 ( 0.000 0.508 0.000) 0.508 17.411 ( -0.000 -0.649 0.000) 0.649 17.428 ( 0.000 6.310 -0.000) 6.310 19.736 ( -0.000 -2.542 0.000) 2.542 20.649 ( 0.000 4.170 0.000) 4.170 21.430 ( -0.000 -6.886 0.000) 6.886 ======================= 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 6.24e-05 6.24e-05 2.25e-05 3.39e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.061 ( -0.000 2.618 8.611) 9.000 2.285 ( -0.000 -0.748 -3.161) 3.248 2.322 ( 0.000 4.062 -1.629) 4.377 2.436 ( 0.000 -0.315 -7.681) 7.688 2.747 ( -0.000 6.710 1.239) 6.823 3.247 ( -0.000 5.905 6.254) 8.602 3.432 ( 0.000 -1.144 5.072) 5.200 3.841 ( 0.000 -10.511 -9.253) 14.004 4.129 ( -0.000 39.320 3.410) 39.468 4.165 ( 0.000 13.333 -11.653) 17.708 4.991 ( 0.000 -24.012 4.186) 24.374 5.671 ( 0.000 -3.133 5.825) 6.614 5.775 ( 0.000 -0.440 21.124) 21.128 5.981 ( 0.000 -11.035 0.571) 11.049 6.593 ( -0.000 -0.581 5.074) 5.107 7.233 ( 0.000 1.922 -9.962) 10.146 7.932 ( 0.000 23.611 7.048) 24.640 8.605 ( -0.000 -22.335 1.993) 22.424 8.875 ( -0.000 5.156 8.176) 9.666 9.170 ( -0.000 2.355 -3.086) 3.882 9.370 ( -0.000 -4.221 -7.041) 8.210 9.682 ( 0.000 -2.028 -4.002) 4.486 10.890 ( 0.000 10.109 6.495) 12.016 11.119 ( 0.000 -7.024 6.216) 9.379 17.283 ( 0.000 -0.756 4.430) 4.494 17.359 ( -0.000 0.893 0.647) 1.103 17.861 ( 0.000 3.694 -18.966) 19.322 19.662 ( -0.000 -2.601 0.718) 2.698 20.839 ( 0.000 3.716 -5.377) 6.536 21.174 ( -0.000 -7.071 6.101) 9.339 ======================= 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 6.24e-05 6.24e-05 2.25e-05 3.39e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.171 ( 2.104 0.000 2.104) 2.975 2.257 ( -0.969 0.000 -0.969) 1.371 2.291 ( -1.734 0.000 -1.734) 2.452 2.393 ( -5.731 0.000 -5.731) 8.105 2.803 ( 3.361 0.000 3.361) 4.753 3.425 ( 0.657 -0.000 0.657) 0.929 3.485 ( -4.476 -0.000 -4.476) 6.330 3.535 ( -1.766 0.000 -1.766) 2.497 4.226 ( -2.835 -0.000 -2.835) 4.010 4.628 ( -0.732 0.001 -0.732) 1.035 4.630 ( -0.822 -0.001 -0.822) 1.163 5.662 ( 0.810 0.000 0.810) 1.146 5.870 ( 10.243 0.000 10.243) 14.486 5.976 ( 1.533 0.000 1.533) 2.169 6.619 ( 4.996 0.000 4.996) 7.066 7.183 ( -4.934 0.000 -4.934) 6.977 8.278 ( 4.875 -0.000 4.875) 6.894 8.325 ( 1.398 0.000 1.398) 1.977 8.990 ( 0.439 0.000 0.439) 0.621 9.196 ( 1.885 0.000 1.885) 2.666 9.230 ( -1.848 0.000 -1.848) 2.613 9.653 ( -4.848 0.000 -4.848) 6.856 11.029 ( 4.708 0.000 4.708) 6.659 11.077 ( 0.636 -0.000 0.636) 0.900 17.318 ( 3.252 -0.000 3.252) 4.599 17.363 ( 1.310 0.000 1.310) 1.853 17.763 ( -11.411 0.000 -11.411) 16.138 19.651 ( 0.520 0.000 0.520) 0.736 20.829 ( -2.705 -0.000 -2.705) 3.826 21.166 ( 4.108 0.000 4.108) 5.810 ======================= 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 6.24e-05 6.24e-05 2.25e-05 3.39e-05 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.238 ( 0.000 0.886 -0.000) 0.886 2.251 ( 0.000 1.477 0.000) 1.477 2.260 ( -0.000 -0.883 -0.000) 0.883 2.276 ( -0.000 -0.616 0.000) 0.616 2.785 ( 0.000 9.943 0.000) 9.943 3.331 ( 0.000 6.850 0.000) 6.850 3.544 ( -0.000 -10.684 -0.000) 10.684 3.553 ( -0.000 -4.656 0.000) 4.656 4.102 ( 0.000 13.918 0.000) 13.918 4.170 ( 0.000 37.632 0.000) 37.632 5.034 ( -0.000 -31.551 0.000) 31.551 5.725 ( -0.000 -8.319 -0.000) 8.319 6.007 ( -0.000 -1.330 0.000) 1.330 6.014 ( -0.000 -3.589 0.000) 3.589 6.660 ( 0.000 3.305 0.000) 3.305 7.140 ( -0.000 -3.082 0.000) 3.082 8.033 ( 0.000 25.846 0.000) 25.846 8.630 ( -0.000 -21.822 0.000) 21.822 8.985 ( 0.000 0.329 0.000) 0.329 9.143 ( 0.000 6.943 0.000) 6.943 9.267 ( -0.000 -4.927 0.000) 4.927 9.605 ( -0.000 -1.561 0.000) 1.561 10.970 ( 0.000 9.654 0.000) 9.654 11.199 ( -0.000 -9.333 0.000) 9.333 17.367 ( 0.000 0.889 0.000) 0.889 17.390 ( -0.000 -0.976 0.000) 0.976 17.577 ( 0.000 4.388 -0.000) 4.388 19.670 ( -0.000 -2.122 0.000) 2.122 20.767 ( 0.000 4.340 0.000) 4.340 21.253 ( -0.000 -5.951 0.000) 5.951 =================== 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 1503.066 1503.066 1503.066 -0.000 0.000 0.000 3/30000 20.0 171.993 171.993 171.993 -0.000 0.000 0.000 3/30000 30.0 72.192 72.192 72.192 -0.000 0.000 0.000 3/30000 40.0 46.315 46.315 46.315 -0.000 -0.000 0.000 3/30000 50.0 34.507 34.507 34.507 -0.000 -0.000 0.000 3/30000 60.0 27.637 27.637 27.637 -0.000 -0.000 0.000 3/30000 70.0 23.139 23.139 23.139 -0.000 -0.000 0.000 3/30000 80.0 19.974 19.974 19.974 -0.000 -0.000 0.000 3/30000 90.0 17.627 17.627 17.627 -0.000 -0.000 0.000 3/30000 100.0 15.815 15.815 15.815 -0.000 -0.000 0.000 3/30000 110.0 14.369 14.369 14.369 -0.000 -0.000 0.000 3/30000 120.0 13.183 13.183 13.183 -0.000 -0.000 0.000 3/30000 130.0 12.190 12.190 12.190 -0.000 -0.000 0.000 3/30000 140.0 11.342 11.342 11.342 -0.000 -0.000 0.000 3/30000 150.0 10.609 10.609 10.609 -0.000 -0.000 0.000 3/30000 160.0 9.967 9.967 9.967 -0.000 -0.000 0.000 3/30000 170.0 9.400 9.400 9.400 -0.000 -0.000 0.000 3/30000 180.0 8.894 8.894 8.894 -0.000 -0.000 0.000 3/30000 190.0 8.441 8.441 8.441 -0.000 -0.000 0.000 3/30000 200.0 8.031 8.031 8.031 -0.000 -0.000 0.000 3/30000 210.0 7.659 7.659 7.659 -0.000 -0.000 0.000 3/30000 220.0 7.320 7.320 7.320 -0.000 -0.000 0.000 3/30000 230.0 7.010 7.010 7.010 -0.000 -0.000 0.000 3/30000 240.0 6.724 6.724 6.724 -0.000 -0.000 0.000 3/30000 250.0 6.461 6.461 6.461 -0.000 -0.000 0.000 3/30000 260.0 6.218 6.218 6.218 -0.000 -0.000 0.000 3/30000 270.0 5.992 5.992 5.992 -0.000 -0.000 0.000 3/30000 280.0 5.782 5.782 5.782 -0.000 -0.000 0.000 3/30000 290.0 5.586 5.586 5.586 -0.000 -0.000 0.000 3/30000 300.0 5.403 5.403 5.403 -0.000 -0.000 0.000 3/30000 310.0 5.231 5.231 5.231 -0.000 -0.000 0.000 3/30000 320.0 5.070 5.070 5.070 -0.000 -0.000 0.000 3/30000 330.0 4.919 4.919 4.919 -0.000 -0.000 0.000 3/30000 340.0 4.776 4.776 4.776 -0.000 -0.000 0.000 3/30000 350.0 4.641 4.641 4.641 -0.000 -0.000 0.000 3/30000 360.0 4.514 4.514 4.514 -0.000 -0.000 0.000 3/30000 370.0 4.394 4.394 4.394 -0.000 -0.000 0.000 3/30000 380.0 4.279 4.279 4.279 -0.000 -0.000 0.000 3/30000 390.0 4.171 4.171 4.171 -0.000 -0.000 0.000 3/30000 400.0 4.068 4.068 4.068 -0.000 -0.000 0.000 3/30000 410.0 3.969 3.969 3.969 -0.000 -0.000 0.000 3/30000 420.0 3.876 3.876 3.876 -0.000 -0.000 0.000 3/30000 430.0 3.787 3.787 3.787 -0.000 -0.000 0.000 3/30000 440.0 3.701 3.701 3.701 -0.000 -0.000 0.000 3/30000 450.0 3.620 3.620 3.620 -0.000 -0.000 0.000 3/30000 460.0 3.542 3.542 3.542 -0.000 -0.000 0.000 3/30000 470.0 3.467 3.467 3.467 -0.000 -0.000 0.000 3/30000 480.0 3.395 3.395 3.395 -0.000 -0.000 0.000 3/30000 490.0 3.327 3.327 3.327 -0.000 -0.000 0.000 3/30000 500.0 3.261 3.261 3.261 -0.000 -0.000 0.000 3/30000 510.0 3.197 3.197 3.197 -0.000 -0.000 0.000 3/30000 520.0 3.136 3.136 3.136 -0.000 -0.000 0.000 3/30000 530.0 3.077 3.077 3.077 -0.000 -0.000 0.000 3/30000 540.0 3.021 3.021 3.021 -0.000 -0.000 0.000 3/30000 550.0 2.966 2.966 2.966 -0.000 -0.000 0.000 3/30000 560.0 2.914 2.914 2.914 -0.000 -0.000 0.000 3/30000 570.0 2.863 2.863 2.863 -0.000 -0.000 0.000 3/30000 580.0 2.814 2.814 2.814 -0.000 -0.000 0.000 3/30000 590.0 2.766 2.766 2.766 -0.000 -0.000 0.000 3/30000 600.0 2.720 2.720 2.720 -0.000 -0.000 0.000 3/30000 610.0 2.676 2.676 2.676 -0.000 -0.000 0.000 3/30000 620.0 2.633 2.633 2.633 -0.000 -0.000 0.000 3/30000 630.0 2.592 2.592 2.592 -0.000 -0.000 0.000 3/30000 640.0 2.551 2.551 2.551 -0.000 -0.000 0.000 3/30000 650.0 2.512 2.512 2.512 -0.000 -0.000 0.000 3/30000 660.0 2.474 2.474 2.474 -0.000 -0.000 0.000 3/30000 670.0 2.438 2.438 2.438 -0.000 -0.000 0.000 3/30000 680.0 2.402 2.402 2.402 -0.000 -0.000 0.000 3/30000 690.0 2.367 2.367 2.367 -0.000 -0.000 0.000 3/30000 700.0 2.334 2.334 2.334 -0.000 -0.000 0.000 3/30000 710.0 2.301 2.301 2.301 -0.000 -0.000 0.000 3/30000 720.0 2.269 2.269 2.269 -0.000 -0.000 0.000 3/30000 730.0 2.238 2.238 2.238 -0.000 -0.000 0.000 3/30000 740.0 2.208 2.208 2.208 -0.000 -0.000 0.000 3/30000 750.0 2.179 2.179 2.179 -0.000 -0.000 0.000 3/30000 760.0 2.150 2.150 2.150 -0.000 -0.000 0.000 3/30000 770.0 2.122 2.122 2.122 -0.000 -0.000 0.000 3/30000 780.0 2.095 2.095 2.095 -0.000 -0.000 0.000 3/30000 790.0 2.069 2.069 2.069 -0.000 -0.000 0.000 3/30000 800.0 2.043 2.043 2.043 -0.000 -0.000 0.000 3/30000 810.0 2.018 2.018 2.018 -0.000 -0.000 0.000 3/30000 820.0 1.993 1.993 1.993 -0.000 -0.000 0.000 3/30000 830.0 1.970 1.970 1.970 -0.000 -0.000 0.000 3/30000 840.0 1.946 1.946 1.946 -0.000 -0.000 0.000 3/30000 850.0 1.923 1.923 1.923 -0.000 -0.000 0.000 3/30000 860.0 1.901 1.901 1.901 -0.000 -0.000 0.000 3/30000 870.0 1.879 1.879 1.879 -0.000 -0.000 0.000 3/30000 880.0 1.858 1.858 1.858 -0.000 -0.000 0.000 3/30000 890.0 1.837 1.837 1.837 -0.000 -0.000 0.000 3/30000 900.0 1.817 1.817 1.817 -0.000 -0.000 0.000 3/30000 910.0 1.797 1.797 1.797 -0.000 -0.000 0.000 3/30000 920.0 1.777 1.777 1.777 -0.000 -0.000 0.000 3/30000 930.0 1.758 1.758 1.758 -0.000 -0.000 0.000 3/30000 940.0 1.740 1.740 1.740 -0.000 -0.000 0.000 3/30000 950.0 1.722 1.722 1.722 -0.000 -0.000 0.000 3/30000 960.0 1.704 1.704 1.704 -0.000 -0.000 0.000 3/30000 970.0 1.686 1.686 1.686 -0.000 -0.000 0.000 3/30000 980.0 1.669 1.669 1.669 -0.000 -0.000 0.000 3/30000 990.0 1.652 1.652 1.652 -0.000 -0.000 0.000 3/30000 1000.0 1.636 1.636 1.636 -0.000 -0.000 0.000 3/30000 Thermal conductivity related properties were written into "kappa-m101010.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:00:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|