----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 20:18:34]------------------------- 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: Fd-3m (227) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.184264920000000 4.184264920000000 b 4.184264920000000 0.000000000000000 4.184264920000000 c 4.184264920000000 4.184264920000000 0.000000000000000 Atomic positions (fractional): *1 O 0.36375170815906 0.90874487552284 0.36375170815905 15.999 2 O 0.88624829184095 0.88624829184095 0.88624829184095 15.999 3 O 0.88624829184095 0.88624829184095 0.34125512447716 15.999 4 O 0.34125512447716 0.88624829184095 0.88624829184095 15.999 5 O 0.36375170815905 0.36375170815906 0.90874487552284 15.999 6 O 0.90874487552284 0.36375170815906 0.36375170815905 15.999 7 O 0.88624829184095 0.34125512447716 0.88624829184095 15.999 8 O 0.36375170815906 0.36375170815905 0.36375170815905 15.999 *9 Mg 0.75000000000000 0.75000000000000 0.75000000000000 24.305 10 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 *11 Ga 0.12500000000000 0.12500000000000 0.12500000000000 69.723 12 Ga 0.12500000000000 0.62500000000000 0.12500000000000 69.723 13 Ga 0.62500000000000 0.12500000000000 0.12500000000000 69.723 14 Ga 0.12500000000000 0.12500000000000 0.62500000000000 69.723 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.368529840000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.368529840000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.368529840000001 Atomic positions (fractional): *1 O 0.13624829184095 0.86375170815905 0.63624829184095 15.999 > 1 2 O 0.38624829184095 0.38624829184095 0.88624829184095 15.999 > 2 3 O 0.11375170815905 0.11375170815905 0.88624829184095 15.999 > 3 4 O 0.38624829184095 0.11375170815905 0.61375170815905 15.999 > 4 5 O 0.63624829184095 0.13624829184095 0.86375170815905 15.999 > 5 6 O 0.86375170815905 0.13624829184095 0.63624829184095 15.999 > 6 7 O 0.11375170815905 0.38624829184095 0.61375170815905 15.999 > 7 8 O 0.36375170815905 0.86375170815905 0.86375170815905 15.999 > 8 9 O 0.13624829184095 0.36375170815905 0.13624829184095 15.999 > 1 10 O 0.38624829184095 0.88624829184095 0.38624829184095 15.999 > 2 11 O 0.11375170815905 0.61375170815905 0.38624829184095 15.999 > 3 12 O 0.38624829184095 0.61375170815905 0.11375170815905 15.999 > 4 13 O 0.63624829184095 0.63624829184095 0.36375170815905 15.999 > 5 14 O 0.86375170815905 0.63624829184095 0.13624829184095 15.999 > 6 15 O 0.11375170815905 0.88624829184095 0.11375170815905 15.999 > 7 16 O 0.36375170815905 0.36375170815905 0.36375170815905 15.999 > 8 17 O 0.63624829184095 0.86375170815905 0.13624829184095 15.999 > 1 18 O 0.88624829184095 0.38624829184095 0.38624829184095 15.999 > 2 19 O 0.61375170815905 0.11375170815905 0.38624829184095 15.999 > 3 20 O 0.88624829184095 0.11375170815905 0.11375170815905 15.999 > 4 21 O 0.13624829184095 0.13624829184095 0.36375170815905 15.999 > 5 22 O 0.36375170815905 0.13624829184095 0.13624829184095 15.999 > 6 23 O 0.61375170815905 0.38624829184095 0.11375170815905 15.999 > 7 24 O 0.86375170815905 0.86375170815905 0.36375170815905 15.999 > 8 25 O 0.63624829184095 0.36375170815905 0.63624829184095 15.999 > 1 26 O 0.88624829184095 0.88624829184095 0.88624829184095 15.999 > 2 27 O 0.61375170815905 0.61375170815905 0.88624829184095 15.999 > 3 28 O 0.88624829184095 0.61375170815905 0.61375170815905 15.999 > 4 29 O 0.13624829184095 0.63624829184095 0.86375170815905 15.999 > 5 30 O 0.36375170815905 0.63624829184095 0.63624829184095 15.999 > 6 31 O 0.61375170815905 0.88624829184095 0.61375170815905 15.999 > 7 32 O 0.86375170815905 0.36375170815905 0.86375170815905 15.999 > 8 *33 Mg 0.25000000000000 0.25000000000000 0.75000000000000 24.305 > 9 34 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 10 35 Mg 0.25000000000000 0.75000000000000 0.25000000000000 24.305 > 9 36 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 10 37 Mg 0.75000000000000 0.25000000000000 0.25000000000000 24.305 > 9 38 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 10 39 Mg 0.75000000000000 0.75000000000000 0.75000000000000 24.305 > 9 40 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 10 *41 Ga 0.12500000000000 0.62500000000000 0.62500000000000 69.723 > 11 42 Ga 0.37500000000000 0.62500000000000 0.87500000000000 69.723 > 12 43 Ga 0.12500000000000 0.87500000000000 0.87500000000000 69.723 > 13 44 Ga 0.37500000000000 0.87500000000000 0.62500000000000 69.723 > 14 45 Ga 0.12500000000000 0.12500000000000 0.12500000000000 69.723 > 11 46 Ga 0.37500000000000 0.12500000000000 0.37500000000000 69.723 > 12 47 Ga 0.12500000000000 0.37500000000000 0.37500000000000 69.723 > 13 48 Ga 0.37500000000000 0.37500000000000 0.12500000000000 69.723 > 14 49 Ga 0.62500000000000 0.62500000000000 0.12500000000000 69.723 > 11 50 Ga 0.87500000000000 0.62500000000000 0.37500000000000 69.723 > 12 51 Ga 0.62500000000000 0.87500000000000 0.37500000000000 69.723 > 13 52 Ga 0.87500000000000 0.87500000000000 0.12500000000000 69.723 > 14 53 Ga 0.62500000000000 0.12500000000000 0.62500000000000 69.723 > 11 54 Ga 0.87500000000000 0.12500000000000 0.87500000000000 69.723 > 12 55 Ga 0.62500000000000 0.37500000000000 0.87500000000000 69.723 > 13 56 Ga 0.87500000000000 0.37500000000000 0.62500000000000 69.723 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.368529840000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.368529840000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.368529840000001 Atomic positions (fractional): *1 O 0.13624829184095 0.86375170815905 0.63624829184095 15.999 > 1 2 O 0.38624829184095 0.38624829184095 0.88624829184095 15.999 > 2 3 O 0.11375170815905 0.11375170815905 0.88624829184095 15.999 > 3 4 O 0.38624829184095 0.11375170815905 0.61375170815905 15.999 > 4 5 O 0.63624829184095 0.13624829184095 0.86375170815905 15.999 > 5 6 O 0.86375170815905 0.13624829184095 0.63624829184095 15.999 > 6 7 O 0.11375170815905 0.38624829184095 0.61375170815905 15.999 > 7 8 O 0.36375170815905 0.86375170815905 0.86375170815905 15.999 > 8 9 O 0.13624829184095 0.36375170815905 0.13624829184095 15.999 > 1 10 O 0.38624829184095 0.88624829184095 0.38624829184095 15.999 > 2 11 O 0.11375170815905 0.61375170815905 0.38624829184095 15.999 > 3 12 O 0.38624829184095 0.61375170815905 0.11375170815905 15.999 > 4 13 O 0.63624829184095 0.63624829184095 0.36375170815905 15.999 > 5 14 O 0.86375170815905 0.63624829184095 0.13624829184095 15.999 > 6 15 O 0.11375170815905 0.88624829184095 0.11375170815905 15.999 > 7 16 O 0.36375170815905 0.36375170815905 0.36375170815905 15.999 > 8 17 O 0.63624829184095 0.86375170815905 0.13624829184095 15.999 > 1 18 O 0.88624829184095 0.38624829184095 0.38624829184095 15.999 > 2 19 O 0.61375170815905 0.11375170815905 0.38624829184095 15.999 > 3 20 O 0.88624829184095 0.11375170815905 0.11375170815905 15.999 > 4 21 O 0.13624829184095 0.13624829184095 0.36375170815905 15.999 > 5 22 O 0.36375170815905 0.13624829184095 0.13624829184095 15.999 > 6 23 O 0.61375170815905 0.38624829184095 0.11375170815905 15.999 > 7 24 O 0.86375170815905 0.86375170815905 0.36375170815905 15.999 > 8 25 O 0.63624829184095 0.36375170815905 0.63624829184095 15.999 > 1 26 O 0.88624829184095 0.88624829184095 0.88624829184095 15.999 > 2 27 O 0.61375170815905 0.61375170815905 0.88624829184095 15.999 > 3 28 O 0.88624829184095 0.61375170815905 0.61375170815905 15.999 > 4 29 O 0.13624829184095 0.63624829184095 0.86375170815905 15.999 > 5 30 O 0.36375170815905 0.63624829184095 0.63624829184095 15.999 > 6 31 O 0.61375170815905 0.88624829184095 0.61375170815905 15.999 > 7 32 O 0.86375170815905 0.36375170815905 0.86375170815905 15.999 > 8 *33 Mg 0.25000000000000 0.25000000000000 0.75000000000000 24.305 > 9 34 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 10 35 Mg 0.25000000000000 0.75000000000000 0.25000000000000 24.305 > 9 36 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 10 37 Mg 0.75000000000000 0.25000000000000 0.25000000000000 24.305 > 9 38 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 10 39 Mg 0.75000000000000 0.75000000000000 0.75000000000000 24.305 > 9 40 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 10 *41 Ga 0.12500000000000 0.62500000000000 0.62500000000000 69.723 > 11 42 Ga 0.37500000000000 0.62500000000000 0.87500000000000 69.723 > 12 43 Ga 0.12500000000000 0.87500000000000 0.87500000000000 69.723 > 13 44 Ga 0.37500000000000 0.87500000000000 0.62500000000000 69.723 > 14 45 Ga 0.12500000000000 0.12500000000000 0.12500000000000 69.723 > 11 46 Ga 0.37500000000000 0.12500000000000 0.37500000000000 69.723 > 12 47 Ga 0.12500000000000 0.37500000000000 0.37500000000000 69.723 > 13 48 Ga 0.37500000000000 0.37500000000000 0.12500000000000 69.723 > 14 49 Ga 0.62500000000000 0.62500000000000 0.12500000000000 69.723 > 11 50 Ga 0.87500000000000 0.62500000000000 0.37500000000000 69.723 > 12 51 Ga 0.62500000000000 0.87500000000000 0.37500000000000 69.723 > 13 52 Ga 0.87500000000000 0.87500000000000 0.12500000000000 69.723 > 14 53 Ga 0.62500000000000 0.12500000000000 0.62500000000000 69.723 > 11 54 Ga 0.87500000000000 0.12500000000000 0.87500000000000 69.723 > 12 55 Ga 0.62500000000000 0.37500000000000 0.87500000000000 69.723 > 13 56 Ga 0.87500000000000 0.37500000000000 0.62500000000000 69.723 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6959539 0.0000000 0.0000000 0.0000000 3.6959539 0.0000000 0.0000000 0.0000000 3.6959539 -------------------------- Born effective charges -------------------------- 1 O -2.0128828 -0.0155464 0.0155464 -0.0155464 -2.0128828 -0.0155464 0.0155464 -0.0155464 -2.0128828 2 O -2.0128828 0.0155464 0.0155464 0.0155464 -2.0128828 0.0155464 0.0155464 0.0155464 -2.0128828 3 O -2.0128828 0.0155464 -0.0155464 0.0155464 -2.0128828 -0.0155464 -0.0155464 -0.0155464 -2.0128828 4 O -2.0128828 -0.0155464 -0.0155464 -0.0155464 -2.0128828 0.0155464 -0.0155464 0.0155464 -2.0128828 5 O -2.0128828 0.0155464 -0.0155464 0.0155464 -2.0128828 -0.0155464 -0.0155464 -0.0155464 -2.0128828 6 O -2.0128828 -0.0155464 -0.0155464 -0.0155464 -2.0128828 0.0155464 -0.0155464 0.0155464 -2.0128828 7 O -2.0128828 -0.0155464 0.0155464 -0.0155464 -2.0128828 -0.0155464 0.0155464 -0.0155464 -2.0128828 8 O -2.0128828 0.0155464 0.0155464 0.0155464 -2.0128828 0.0155464 0.0155464 0.0155464 -2.0128828 9 Mg 2.1317917 0.0000000 0.0000000 0.0000000 2.1317917 0.0000000 0.0000000 0.0000000 2.1317917 10 Mg 2.1317917 0.0000000 0.0000000 0.0000000 2.1317917 0.0000000 0.0000000 0.0000000 2.1317917 11 Ga 2.9598697 0.4240607 0.4240607 0.4240607 2.9598697 0.4240607 0.4240607 0.4240607 2.9598697 12 Ga 2.9598697 -0.4240607 0.4240607 -0.4240607 2.9598697 -0.4240607 0.4240607 -0.4240607 2.9598697 13 Ga 2.9598697 -0.4240607 -0.4240607 -0.4240607 2.9598697 0.4240607 -0.4240607 0.4240607 2.9598697 14 Ga 2.9598697 0.4240607 -0.4240607 0.4240607 2.9598697 -0.4240607 -0.4240607 -0.4240607 2.9598697 ---------------------------------------------------------------------------- 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: 168/168 Permutation basis: 4641/4641 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 103 Number of blocks in projector: 103 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: 47 Use standard eigh solver. Tree of FC basis block matrices: - (103, 98), data: False |-- (47, 44), data: True |-- (56, 54), data: True ----- Solver_atoms: 1 -- 56 / 56 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.017 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.019 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 168/168 Permutation basis: 4641/4641 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 103 Number of blocks in projector: 103 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: 47 Use standard eigh solver. Tree of FC basis block matrices: - (103, 98), data: False |-- (47, 44), data: True |-- (56, 54), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 20:18:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:18:36]------------------------- 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: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.184264920000000 4.184264920000000 b 4.184264920000000 0.000000000000000 4.184264920000000 c 4.184264920000000 4.184264920000000 0.000000000000000 Atomic positions (fractional): 1 O 0.36375170815906 0.90874487552284 0.36375170815905 15.999 2 O 0.88624829184095 0.88624829184095 0.88624829184095 15.999 3 O 0.88624829184095 0.88624829184095 0.34125512447716 15.999 4 O 0.34125512447716 0.88624829184095 0.88624829184095 15.999 5 O 0.36375170815905 0.36375170815906 0.90874487552284 15.999 6 O 0.90874487552284 0.36375170815906 0.36375170815905 15.999 7 O 0.88624829184095 0.34125512447716 0.88624829184095 15.999 8 O 0.36375170815906 0.36375170815905 0.36375170815905 15.999 9 Mg 0.75000000000000 0.75000000000000 0.75000000000000 24.305 10 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 11 Ga 0.12500000000000 0.12500000000000 0.12500000000000 69.723 12 Ga 0.12500000000000 0.62500000000000 0.12500000000000 69.723 13 Ga 0.62500000000000 0.12500000000000 0.12500000000000 69.723 14 Ga 0.12500000000000 0.12500000000000 0.62500000000000 69.723 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.368529840000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.368529840000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.368529840000001 Atomic positions (fractional): 1 O 0.13624829184095 0.86375170815905 0.63624829184095 15.999 > 1 2 O 0.38624829184095 0.38624829184095 0.88624829184095 15.999 > 2 3 O 0.11375170815905 0.11375170815905 0.88624829184095 15.999 > 3 4 O 0.38624829184095 0.11375170815905 0.61375170815905 15.999 > 4 5 O 0.63624829184095 0.13624829184095 0.86375170815905 15.999 > 5 6 O 0.86375170815905 0.13624829184095 0.63624829184095 15.999 > 6 7 O 0.11375170815905 0.38624829184095 0.61375170815905 15.999 > 7 8 O 0.36375170815905 0.86375170815905 0.86375170815905 15.999 > 8 9 O 0.13624829184095 0.36375170815905 0.13624829184095 15.999 > 1 10 O 0.38624829184095 0.88624829184095 0.38624829184095 15.999 > 2 11 O 0.11375170815905 0.61375170815905 0.38624829184095 15.999 > 3 12 O 0.38624829184095 0.61375170815905 0.11375170815905 15.999 > 4 13 O 0.63624829184095 0.63624829184095 0.36375170815905 15.999 > 5 14 O 0.86375170815905 0.63624829184095 0.13624829184095 15.999 > 6 15 O 0.11375170815905 0.88624829184095 0.11375170815905 15.999 > 7 16 O 0.36375170815905 0.36375170815905 0.36375170815905 15.999 > 8 17 O 0.63624829184095 0.86375170815905 0.13624829184095 15.999 > 1 18 O 0.88624829184095 0.38624829184095 0.38624829184095 15.999 > 2 19 O 0.61375170815905 0.11375170815905 0.38624829184095 15.999 > 3 20 O 0.88624829184095 0.11375170815905 0.11375170815905 15.999 > 4 21 O 0.13624829184095 0.13624829184095 0.36375170815905 15.999 > 5 22 O 0.36375170815905 0.13624829184095 0.13624829184095 15.999 > 6 23 O 0.61375170815905 0.38624829184095 0.11375170815905 15.999 > 7 24 O 0.86375170815905 0.86375170815905 0.36375170815905 15.999 > 8 25 O 0.63624829184095 0.36375170815905 0.63624829184095 15.999 > 1 26 O 0.88624829184095 0.88624829184095 0.88624829184095 15.999 > 2 27 O 0.61375170815905 0.61375170815905 0.88624829184095 15.999 > 3 28 O 0.88624829184095 0.61375170815905 0.61375170815905 15.999 > 4 29 O 0.13624829184095 0.63624829184095 0.86375170815905 15.999 > 5 30 O 0.36375170815905 0.63624829184095 0.63624829184095 15.999 > 6 31 O 0.61375170815905 0.88624829184095 0.61375170815905 15.999 > 7 32 O 0.86375170815905 0.36375170815905 0.86375170815905 15.999 > 8 33 Mg 0.25000000000000 0.25000000000000 0.75000000000000 24.305 > 33 34 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 34 35 Mg 0.25000000000000 0.75000000000000 0.25000000000000 24.305 > 33 36 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 34 37 Mg 0.75000000000000 0.25000000000000 0.25000000000000 24.305 > 33 38 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 34 39 Mg 0.75000000000000 0.75000000000000 0.75000000000000 24.305 > 33 40 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 34 41 Ga 0.12500000000000 0.62500000000000 0.62500000000000 69.723 > 41 42 Ga 0.37500000000000 0.62500000000000 0.87500000000000 69.723 > 42 43 Ga 0.12500000000000 0.87500000000000 0.87500000000000 69.723 > 43 44 Ga 0.37500000000000 0.87500000000000 0.62500000000000 69.723 > 44 45 Ga 0.12500000000000 0.12500000000000 0.12500000000000 69.723 > 41 46 Ga 0.37500000000000 0.12500000000000 0.37500000000000 69.723 > 42 47 Ga 0.12500000000000 0.37500000000000 0.37500000000000 69.723 > 43 48 Ga 0.37500000000000 0.37500000000000 0.12500000000000 69.723 > 44 49 Ga 0.62500000000000 0.62500000000000 0.12500000000000 69.723 > 41 50 Ga 0.87500000000000 0.62500000000000 0.37500000000000 69.723 > 42 51 Ga 0.62500000000000 0.87500000000000 0.37500000000000 69.723 > 43 52 Ga 0.87500000000000 0.87500000000000 0.12500000000000 69.723 > 44 53 Ga 0.62500000000000 0.12500000000000 0.62500000000000 69.723 > 41 54 Ga 0.87500000000000 0.12500000000000 0.87500000000000 69.723 > 42 55 Ga 0.62500000000000 0.37500000000000 0.87500000000000 69.723 > 43 56 Ga 0.87500000000000 0.37500000000000 0.62500000000000 69.723 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6959539 0.0000000 0.0000000 0.0000000 3.6959539 0.0000000 0.0000000 0.0000000 3.6959539 -------------------------- Born effective charges -------------------------- 1 O -2.0128828 -0.0155464 0.0155464 -0.0155464 -2.0128828 -0.0155464 0.0155464 -0.0155464 -2.0128828 2 O -2.0128828 0.0155464 0.0155464 0.0155464 -2.0128828 0.0155464 0.0155464 0.0155464 -2.0128828 3 O -2.0128828 0.0155464 -0.0155464 0.0155464 -2.0128828 -0.0155464 -0.0155464 -0.0155464 -2.0128828 4 O -2.0128828 -0.0155464 -0.0155464 -0.0155464 -2.0128828 0.0155464 -0.0155464 0.0155464 -2.0128828 5 O -2.0128828 0.0155464 -0.0155464 0.0155464 -2.0128828 -0.0155464 -0.0155464 -0.0155464 -2.0128828 6 O -2.0128828 -0.0155464 -0.0155464 -0.0155464 -2.0128828 0.0155464 -0.0155464 0.0155464 -2.0128828 7 O -2.0128828 -0.0155464 0.0155464 -0.0155464 -2.0128828 -0.0155464 0.0155464 -0.0155464 -2.0128828 8 O -2.0128828 0.0155464 0.0155464 0.0155464 -2.0128828 0.0155464 0.0155464 0.0155464 -2.0128828 9 Mg 2.1317917 0.0000000 0.0000000 0.0000000 2.1317917 0.0000000 0.0000000 0.0000000 2.1317917 10 Mg 2.1317917 0.0000000 0.0000000 0.0000000 2.1317917 0.0000000 0.0000000 0.0000000 2.1317917 11 Ga 2.9598697 0.4240607 0.4240607 0.4240607 2.9598697 0.4240607 0.4240607 0.4240607 2.9598697 12 Ga 2.9598697 -0.4240607 0.4240607 -0.4240607 2.9598697 -0.4240607 0.4240607 -0.4240607 2.9598697 13 Ga 2.9598697 -0.4240607 -0.4240607 -0.4240607 2.9598697 0.4240607 -0.4240607 0.4240607 2.9598697 14 Ga 2.9598697 0.4240607 -0.4240607 0.4240607 2.9598697 -0.4240607 -0.4240607 -0.4240607 2.9598697 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 41, 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: -0.00000011 (yxz) -0.00000011 (yxz) -0.00000011 (yzx) 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 2026-01-07 20:18:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:18:39]------------------------- 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: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.184264920000000 4.184264920000000 b 4.184264920000000 0.000000000000000 4.184264920000000 c 4.184264920000000 4.184264920000000 0.000000000000000 Atomic positions (fractional): 1 O 0.36375170815906 0.90874487552284 0.36375170815905 15.999 2 O 0.88624829184095 0.88624829184095 0.88624829184095 15.999 3 O 0.88624829184095 0.88624829184095 0.34125512447716 15.999 4 O 0.34125512447716 0.88624829184095 0.88624829184095 15.999 5 O 0.36375170815905 0.36375170815906 0.90874487552284 15.999 6 O 0.90874487552284 0.36375170815906 0.36375170815905 15.999 7 O 0.88624829184095 0.34125512447716 0.88624829184095 15.999 8 O 0.36375170815906 0.36375170815905 0.36375170815905 15.999 9 Mg 0.75000000000000 0.75000000000000 0.75000000000000 24.305 10 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 11 Ga 0.12500000000000 0.12500000000000 0.12500000000000 69.723 12 Ga 0.12500000000000 0.62500000000000 0.12500000000000 69.723 13 Ga 0.62500000000000 0.12500000000000 0.12500000000000 69.723 14 Ga 0.12500000000000 0.12500000000000 0.62500000000000 69.723 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.368529840000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.368529840000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.368529840000001 Atomic positions (fractional): 1 O 0.13624829184095 0.86375170815905 0.63624829184095 15.999 > 1 2 O 0.38624829184095 0.38624829184095 0.88624829184095 15.999 > 2 3 O 0.11375170815905 0.11375170815905 0.88624829184095 15.999 > 3 4 O 0.38624829184095 0.11375170815905 0.61375170815905 15.999 > 4 5 O 0.63624829184095 0.13624829184095 0.86375170815905 15.999 > 5 6 O 0.86375170815905 0.13624829184095 0.63624829184095 15.999 > 6 7 O 0.11375170815905 0.38624829184095 0.61375170815905 15.999 > 7 8 O 0.36375170815905 0.86375170815905 0.86375170815905 15.999 > 8 9 O 0.13624829184095 0.36375170815905 0.13624829184095 15.999 > 1 10 O 0.38624829184095 0.88624829184095 0.38624829184095 15.999 > 2 11 O 0.11375170815905 0.61375170815905 0.38624829184095 15.999 > 3 12 O 0.38624829184095 0.61375170815905 0.11375170815905 15.999 > 4 13 O 0.63624829184095 0.63624829184095 0.36375170815905 15.999 > 5 14 O 0.86375170815905 0.63624829184095 0.13624829184095 15.999 > 6 15 O 0.11375170815905 0.88624829184095 0.11375170815905 15.999 > 7 16 O 0.36375170815905 0.36375170815905 0.36375170815905 15.999 > 8 17 O 0.63624829184095 0.86375170815905 0.13624829184095 15.999 > 1 18 O 0.88624829184095 0.38624829184095 0.38624829184095 15.999 > 2 19 O 0.61375170815905 0.11375170815905 0.38624829184095 15.999 > 3 20 O 0.88624829184095 0.11375170815905 0.11375170815905 15.999 > 4 21 O 0.13624829184095 0.13624829184095 0.36375170815905 15.999 > 5 22 O 0.36375170815905 0.13624829184095 0.13624829184095 15.999 > 6 23 O 0.61375170815905 0.38624829184095 0.11375170815905 15.999 > 7 24 O 0.86375170815905 0.86375170815905 0.36375170815905 15.999 > 8 25 O 0.63624829184095 0.36375170815905 0.63624829184095 15.999 > 1 26 O 0.88624829184095 0.88624829184095 0.88624829184095 15.999 > 2 27 O 0.61375170815905 0.61375170815905 0.88624829184095 15.999 > 3 28 O 0.88624829184095 0.61375170815905 0.61375170815905 15.999 > 4 29 O 0.13624829184095 0.63624829184095 0.86375170815905 15.999 > 5 30 O 0.36375170815905 0.63624829184095 0.63624829184095 15.999 > 6 31 O 0.61375170815905 0.88624829184095 0.61375170815905 15.999 > 7 32 O 0.86375170815905 0.36375170815905 0.86375170815905 15.999 > 8 33 Mg 0.25000000000000 0.25000000000000 0.75000000000000 24.305 > 33 34 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 34 35 Mg 0.25000000000000 0.75000000000000 0.25000000000000 24.305 > 33 36 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 34 37 Mg 0.75000000000000 0.25000000000000 0.25000000000000 24.305 > 33 38 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 34 39 Mg 0.75000000000000 0.75000000000000 0.75000000000000 24.305 > 33 40 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 34 41 Ga 0.12500000000000 0.62500000000000 0.62500000000000 69.723 > 41 42 Ga 0.37500000000000 0.62500000000000 0.87500000000000 69.723 > 42 43 Ga 0.12500000000000 0.87500000000000 0.87500000000000 69.723 > 43 44 Ga 0.37500000000000 0.87500000000000 0.62500000000000 69.723 > 44 45 Ga 0.12500000000000 0.12500000000000 0.12500000000000 69.723 > 41 46 Ga 0.37500000000000 0.12500000000000 0.37500000000000 69.723 > 42 47 Ga 0.12500000000000 0.37500000000000 0.37500000000000 69.723 > 43 48 Ga 0.37500000000000 0.37500000000000 0.12500000000000 69.723 > 44 49 Ga 0.62500000000000 0.62500000000000 0.12500000000000 69.723 > 41 50 Ga 0.87500000000000 0.62500000000000 0.37500000000000 69.723 > 42 51 Ga 0.62500000000000 0.87500000000000 0.37500000000000 69.723 > 43 52 Ga 0.87500000000000 0.87500000000000 0.12500000000000 69.723 > 44 53 Ga 0.62500000000000 0.12500000000000 0.62500000000000 69.723 > 41 54 Ga 0.87500000000000 0.12500000000000 0.87500000000000 69.723 > 42 55 Ga 0.62500000000000 0.37500000000000 0.87500000000000 69.723 > 43 56 Ga 0.87500000000000 0.37500000000000 0.62500000000000 69.723 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.6959539 0.0000000 0.0000000 0.0000000 3.6959539 0.0000000 0.0000000 0.0000000 3.6959539 -------------------------- Born effective charges -------------------------- 1 O -2.0128828 -0.0155464 0.0155464 -0.0155464 -2.0128828 -0.0155464 0.0155464 -0.0155464 -2.0128828 2 O -2.0128828 0.0155464 0.0155464 0.0155464 -2.0128828 0.0155464 0.0155464 0.0155464 -2.0128828 3 O -2.0128828 0.0155464 -0.0155464 0.0155464 -2.0128828 -0.0155464 -0.0155464 -0.0155464 -2.0128828 4 O -2.0128828 -0.0155464 -0.0155464 -0.0155464 -2.0128828 0.0155464 -0.0155464 0.0155464 -2.0128828 5 O -2.0128828 0.0155464 -0.0155464 0.0155464 -2.0128828 -0.0155464 -0.0155464 -0.0155464 -2.0128828 6 O -2.0128828 -0.0155464 -0.0155464 -0.0155464 -2.0128828 0.0155464 -0.0155464 0.0155464 -2.0128828 7 O -2.0128828 -0.0155464 0.0155464 -0.0155464 -2.0128828 -0.0155464 0.0155464 -0.0155464 -2.0128828 8 O -2.0128828 0.0155464 0.0155464 0.0155464 -2.0128828 0.0155464 0.0155464 0.0155464 -2.0128828 9 Mg 2.1317917 0.0000000 0.0000000 0.0000000 2.1317917 0.0000000 0.0000000 0.0000000 2.1317917 10 Mg 2.1317917 0.0000000 0.0000000 0.0000000 2.1317917 0.0000000 0.0000000 0.0000000 2.1317917 11 Ga 2.9598697 0.4240607 0.4240607 0.4240607 2.9598697 0.4240607 0.4240607 0.4240607 2.9598697 12 Ga 2.9598697 -0.4240607 0.4240607 -0.4240607 2.9598697 -0.4240607 0.4240607 -0.4240607 2.9598697 13 Ga 2.9598697 -0.4240607 -0.4240607 -0.4240607 2.9598697 0.4240607 -0.4240607 0.4240607 2.9598697 14 Ga 2.9598697 0.4240607 -0.4240607 0.4240607 2.9598697 -0.4240607 -0.4240607 -0.4240607 2.9598697 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000011 (yxz) -0.00000011 (yxz) -0.00000011 (yzx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 10 10 10 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.79, Number of G-points: 307, Lambda: 0.16 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 3.36e-05 3.36e-05 7.40e-04 7.40e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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 3.947 ( 0.000 0.000 0.000) 0.000 3.947 ( 0.000 -0.000 -0.000) 0.000 3.947 ( 0.000 0.000 0.000) 0.000 6.284 ( 0.000 -0.000 -0.000) 0.000 6.284 ( 0.000 0.000 -0.000) 0.000 6.447 ( 0.000 0.000 -0.000) 0.000 6.447 ( 0.000 0.000 0.000) 0.000 6.447 ( 0.000 0.000 -0.000) 0.000 8.646 ( -0.000 0.000 0.000) 0.000 8.646 ( 0.000 0.000 0.000) 0.000 8.646 ( -0.000 0.000 0.000) 0.000 8.903 ( 0.000 0.000 -0.000) 0.000 8.903 ( 0.000 -0.000 0.000) 0.000 8.903 ( -0.000 -0.000 -0.000) 0.000 10.060 ( 0.000 0.000 -0.000) 0.000 10.060 ( -0.000 0.000 0.000) 0.000 10.945 ( 0.000 0.000 0.000) 0.000 10.945 ( 0.000 0.000 -0.000) 0.000 10.945 ( -0.000 0.000 0.000) 0.000 11.647 ( 0.000 -0.000 -0.000) 0.000 11.706 ( -0.000 -0.000 -0.000) 0.000 11.706 ( 0.000 0.000 0.000) 0.000 11.706 ( -0.000 0.000 0.000) 0.000 11.784 ( 0.000 0.000 0.000) 0.000 11.784 ( -0.000 -0.000 0.000) 0.000 11.784 ( 0.000 -0.000 0.000) 0.000 14.958 ( 0.000 0.000 -0.000) 0.000 14.958 ( 0.000 0.000 -0.000) 0.000 14.958 ( 0.000 0.000 0.000) 0.000 15.689 ( 0.000 0.000 0.000) 0.000 15.689 ( 0.000 0.000 0.000) 0.000 17.104 ( -0.000 0.000 0.000) 0.000 17.104 ( 0.000 -0.000 -0.000) 0.000 17.104 ( 0.000 0.000 0.000) 0.000 17.707 ( 0.000 0.000 0.000) 0.000 17.707 ( 0.000 0.000 0.000) 0.000 17.707 ( -0.000 0.000 0.000) 0.000 19.748 ( 0.000 0.000 -0.000) 0.000 20.332 ( -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 3.36e-05 3.36e-05 7.40e-04 7.40e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( -21.093 21.093 21.093) 36.535 0.768 ( -21.093 21.093 21.093) 36.535 1.599 ( -43.912 43.912 43.912) 76.057 3.927 ( 1.074 -1.074 -1.074) 1.860 4.020 ( -3.818 3.818 3.818) 6.613 4.020 ( -3.818 3.818 3.818) 6.613 6.156 ( 6.707 -6.707 -6.707) 11.618 6.156 ( 6.707 -6.707 -6.707) 11.618 6.467 ( -1.265 1.265 1.265) 2.191 6.467 ( -1.265 1.265 1.265) 2.191 6.600 ( -8.028 8.028 8.028) 13.905 8.632 ( 0.727 -0.727 -0.727) 1.259 8.741 ( -4.777 4.777 4.777) 8.274 8.741 ( -4.777 4.777 4.777) 8.274 8.962 ( -2.848 2.848 2.848) 4.933 8.962 ( -2.848 2.848 2.848) 4.933 9.009 ( -5.734 5.734 5.734) 9.931 10.081 ( -2.013 2.013 2.013) 3.487 10.081 ( -2.013 2.013 2.013) 3.487 11.024 ( -3.657 3.657 3.657) 6.334 11.024 ( -3.657 3.657 3.657) 6.334 11.497 ( 9.623 -9.623 -9.623) 16.667 11.656 ( 2.173 -2.173 -2.173) 3.764 11.675 ( 1.729 -1.729 -1.729) 2.994 11.699 ( 4.508 -4.508 -4.508) 7.808 11.699 ( 4.508 -4.508 -4.508) 7.808 11.798 ( -5.060 5.060 5.060) 8.765 11.798 ( -5.060 5.060 5.060) 8.765 14.760 ( 7.679 -7.679 -7.679) 13.301 14.972 ( -0.701 0.701 0.701) 1.215 14.972 ( -0.701 0.701 0.701) 1.215 15.412 ( -7.913 7.913 7.913) 13.705 15.666 ( 1.272 -1.272 -1.272) 2.203 15.666 ( 1.272 -1.272 -1.272) 2.203 17.098 ( 0.306 -0.306 -0.306) 0.529 17.098 ( 0.306 -0.306 -0.306) 0.529 17.689 ( 0.992 -0.992 -0.992) 1.718 17.689 ( 0.992 -0.992 -0.992) 1.718 17.756 ( -2.790 2.790 2.790) 4.832 19.789 ( -1.879 1.879 1.879) 3.254 20.208 ( 4.720 -4.720 -4.720) 8.174 20.637 ( -4.332 4.332 4.332) 7.504 ======================= 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 3.36e-05 3.36e-05 7.40e-04 7.40e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( -19.617 19.617 19.617) 33.978 1.501 ( -19.617 19.617 19.617) 33.978 3.124 ( -40.825 40.825 40.825) 70.711 3.876 ( 1.624 -1.624 -1.624) 2.813 4.184 ( -4.638 4.638 4.638) 8.033 4.184 ( -4.638 4.638 4.638) 8.033 5.850 ( 9.627 -9.627 -9.627) 16.675 5.850 ( 9.627 -9.627 -9.627) 16.675 6.545 ( -3.154 3.154 3.154) 5.462 6.545 ( -3.154 3.154 3.154) 5.462 6.990 ( -12.903 12.903 12.903) 22.349 8.598 ( 1.005 -1.005 -1.005) 1.741 8.937 ( -5.449 5.449 5.449) 9.438 8.937 ( -5.449 5.449 5.449) 9.438 9.063 ( -2.463 2.463 2.463) 4.265 9.063 ( -2.463 2.463 2.463) 4.265 9.295 ( -9.849 9.849 9.849) 17.059 10.265 ( -8.466 8.466 8.466) 14.664 10.265 ( -8.466 8.466 8.466) 14.664 11.013 ( 16.408 -16.408 -16.408) 28.419 11.152 ( -2.762 2.762 2.762) 4.784 11.152 ( -2.762 2.762 2.762) 4.784 11.482 ( 6.804 -6.804 -6.804) 11.785 11.482 ( 6.804 -6.804 -6.804) 11.785 11.555 ( 3.753 -3.753 -3.753) 6.501 11.580 ( 3.553 -3.553 -3.553) 6.154 12.051 ( -8.335 8.335 8.335) 14.437 12.051 ( -8.335 8.335 8.335) 14.437 14.465 ( 8.641 -8.641 -8.641) 14.967 15.000 ( -0.781 0.781 0.781) 1.353 15.000 ( -0.781 0.781 0.781) 1.353 15.603 ( 2.092 -2.092 -2.092) 3.623 15.603 ( 2.092 -2.092 -2.092) 3.623 15.700 ( -7.893 7.893 7.893) 13.671 17.086 ( 0.304 -0.304 -0.304) 0.527 17.086 ( 0.304 -0.304 -0.304) 0.527 17.636 ( 1.959 -1.959 -1.959) 3.393 17.636 ( 1.959 -1.959 -1.959) 3.393 17.908 ( -5.599 5.599 5.599) 9.698 19.802 ( 2.849 -2.849 -2.849) 4.934 20.103 ( -0.366 0.366 0.366) 0.633 20.785 ( -3.787 3.787 3.787) 6.560 ======================= 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 3.36e-05 3.36e-05 7.40e-04 7.40e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.160 ( -16.911 16.911 16.911) 29.291 2.160 ( -16.911 16.911 16.911) 29.291 3.818 ( 1.510 -1.510 -1.510) 2.615 4.304 ( -1.493 1.493 1.493) 2.587 4.304 ( -1.493 1.493 1.493) 2.587 4.501 ( -35.550 35.550 35.550) 61.575 5.514 ( 8.478 -8.478 -8.478) 14.684 5.514 ( 8.478 -8.478 -8.478) 14.684 6.690 ( -4.727 4.727 4.727) 8.187 6.690 ( -4.727 4.727 4.727) 8.187 7.439 ( -10.527 10.527 10.527) 18.233 8.586 ( -0.829 0.829 0.829) 1.435 9.052 ( -0.754 0.754 0.754) 1.306 9.052 ( -0.754 0.754 0.754) 1.306 9.195 ( -5.223 5.223 5.223) 9.047 9.195 ( -5.223 5.223 5.223) 9.047 9.684 ( -11.376 11.376 11.376) 19.704 10.391 ( 17.153 -17.153 -17.153) 29.710 10.623 ( -9.672 9.672 9.672) 16.753 10.623 ( -9.672 9.672 9.672) 16.753 11.082 ( 7.092 -7.092 -7.092) 12.283 11.082 ( 7.092 -7.092 -7.092) 12.283 11.378 ( 6.097 -6.097 -6.097) 10.560 11.401 ( -3.983 3.983 3.983) 6.898 11.401 ( -3.983 3.983 3.983) 6.898 11.421 ( 5.280 -5.280 -5.280) 9.144 12.334 ( -6.616 6.616 6.616) 11.459 12.334 ( -6.616 6.616 6.616) 11.459 14.158 ( 8.107 -8.107 -8.107) 14.042 15.021 ( -0.302 0.302 0.302) 0.523 15.021 ( -0.302 0.302 0.302) 0.523 15.527 ( 1.979 -1.979 -1.979) 3.428 15.527 ( 1.979 -1.979 -1.979) 3.428 15.965 ( -6.739 6.739 6.739) 11.673 17.081 ( -0.055 0.055 0.055) 0.096 17.081 ( -0.055 0.055 0.055) 0.096 17.553 ( 2.569 -2.569 -2.569) 4.450 17.553 ( 2.569 -2.569 -2.569) 4.450 18.143 ( -7.234 7.234 7.234) 12.530 19.604 ( 7.016 -7.016 -7.016) 12.152 20.200 ( -3.662 3.662 3.662) 6.343 20.902 ( -2.662 2.662 2.662) 4.610 ======================= 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 3.36e-05 3.36e-05 7.40e-04 7.40e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.683 ( -11.555 11.555 11.555) 20.014 2.683 ( -11.555 11.555 11.555) 20.014 3.774 ( 0.886 -0.886 -0.886) 1.534 4.276 ( 2.601 -2.601 -2.601) 4.504 4.276 ( 2.601 -2.601 -2.601) 4.504 5.282 ( 4.197 -4.197 -4.197) 7.270 5.282 ( 4.197 -4.197 -4.197) 7.270 5.621 ( -25.652 25.652 25.652) 44.431 6.854 ( -3.857 3.857 3.857) 6.680 6.854 ( -3.857 3.857 3.857) 6.680 7.637 ( -0.168 0.168 0.168) 0.291 8.658 ( -2.055 2.055 2.055) 3.559 9.055 ( 0.204 -0.204 -0.204) 0.354 9.055 ( 0.204 -0.204 -0.204) 0.354 9.378 ( -4.389 4.389 4.389) 7.603 9.378 ( -4.389 4.389 4.389) 7.603 9.896 ( 8.687 -8.687 -8.687) 15.046 10.068 ( -9.293 9.293 9.293) 16.097 10.732 ( 5.006 -5.006 -5.006) 8.671 10.732 ( 5.006 -5.006 -5.006) 8.671 10.957 ( -2.477 2.477 2.477) 4.290 10.957 ( -2.477 2.477 2.477) 4.290 11.135 ( 6.775 -6.775 -6.775) 11.735 11.217 ( 5.614 -5.614 -5.614) 9.724 11.639 ( -7.808 7.808 7.808) 13.523 11.639 ( -7.808 7.808 7.808) 13.523 12.483 ( -1.591 1.591 1.591) 2.756 12.483 ( -1.591 1.591 1.591) 2.756 13.917 ( 4.918 -4.918 -4.918) 8.519 15.025 ( -0.026 0.026 0.026) 0.046 15.025 ( -0.026 0.026 0.026) 0.046 15.471 ( 1.093 -1.093 -1.093) 1.893 15.471 ( 1.093 -1.093 -1.093) 1.893 16.165 ( -4.098 4.098 4.098) 7.098 17.090 ( -0.394 0.394 0.394) 0.682 17.090 ( -0.394 0.394 0.394) 0.682 17.465 ( 2.107 -2.107 -2.107) 3.649 17.465 ( 2.107 -2.107 -2.107) 3.649 18.399 ( -6.497 6.497 6.497) 11.253 19.350 ( 6.531 -6.531 -6.531) 11.313 20.315 ( -2.433 2.433 2.433) 4.214 20.974 ( -1.347 1.347 1.347) 2.333 ======================= 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 3.36e-05 3.36e-05 7.40e-04 7.40e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.910 ( -0.000 0.000 0.000) 0.000 2.910 ( -0.000 0.000 0.000) 0.000 3.758 ( -0.000 0.000 0.000) 0.000 4.205 ( -0.000 0.000 0.000) 0.000 4.205 ( -0.000 0.000 0.000) 0.000 5.210 ( -0.000 0.000 0.000) 0.000 5.210 ( -0.000 0.000 0.000) 0.000 6.148 ( 0.000 -0.000 -0.000) 0.000 6.929 ( -0.000 0.000 0.000) 0.000 6.929 ( -0.000 0.000 0.000) 0.000 7.581 ( -0.000 0.000 0.000) 0.000 8.681 ( -0.000 0.000 0.000) 0.000 9.050 ( -0.000 0.000 0.000) 0.000 9.050 ( -0.000 0.000 0.000) 0.000 9.466 ( 0.000 -0.000 -0.000) 0.000 9.466 ( 0.000 -0.000 -0.000) 0.000 9.774 ( -0.000 0.000 0.000) 0.000 10.261 ( -0.000 0.000 0.000) 0.000 10.611 ( -0.000 0.000 0.000) 0.000 10.611 ( -0.000 0.000 0.000) 0.000 10.987 ( -0.000 0.000 0.000) 0.000 11.012 ( -0.000 0.000 0.000) 0.000 11.012 ( -0.000 0.000 0.000) 0.000 11.092 ( -0.000 0.000 0.000) 0.000 11.814 ( 0.000 -0.000 -0.000) 0.000 11.814 ( 0.000 -0.000 -0.000) 0.000 12.493 ( -0.000 0.000 0.000) 0.000 12.493 ( -0.000 0.000 0.000) 0.000 13.826 ( -0.000 0.000 0.000) 0.000 15.025 ( -0.000 0.000 0.000) 0.000 15.025 ( -0.000 0.000 0.000) 0.000 15.451 ( -0.000 0.000 0.000) 0.000 15.451 ( -0.000 0.000 0.000) 0.000 16.241 ( -0.000 0.000 0.000) 0.000 17.100 ( -0.000 0.000 0.000) 0.000 17.100 ( -0.000 0.000 0.000) 0.000 17.423 ( -0.000 0.000 0.000) 0.000 17.423 ( -0.000 0.000 0.000) 0.000 18.539 ( -0.000 0.000 0.000) 0.000 19.209 ( -0.000 0.000 0.000) 0.000 20.360 ( -0.000 0.000 0.000) 0.000 20.998 ( -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 3.36e-05 3.36e-05 7.40e-04 7.40e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( -0.000 0.000 44.029) 44.029 1.073 ( -0.000 0.000 44.029) 44.029 1.636 ( -0.000 0.000 67.513) 67.513 3.992 ( -0.000 0.000 3.341) 3.341 3.992 ( -0.000 0.000 3.341) 3.341 4.024 ( -0.000 0.000 6.354) 6.354 6.032 ( 0.000 -0.000 -16.738) 16.738 6.243 ( 0.000 -0.000 -3.373) 3.373 6.507 ( -0.000 0.000 4.957) 4.957 6.507 ( -0.000 0.000 4.957) 4.957 6.581 ( -0.000 0.000 10.644) 10.644 8.532 ( 0.000 -0.000 -8.785) 8.785 8.532 ( 0.000 -0.000 -8.785) 8.785 8.925 ( -0.000 0.000 1.767) 1.767 8.981 ( -0.000 0.000 23.282) 23.282 9.048 ( -0.000 0.000 11.683) 11.683 9.048 ( -0.000 0.000 11.683) 11.683 9.966 ( 0.000 -0.000 -6.894) 6.894 10.269 ( -0.000 0.000 16.696) 16.696 11.055 ( -0.000 0.000 7.824) 7.824 11.055 ( -0.000 0.000 7.824) 7.824 11.526 ( 0.000 -0.000 -9.970) 9.970 11.563 ( 0.000 -0.000 -12.828) 12.828 11.679 ( 0.000 -0.000 -8.054) 8.054 11.679 ( 0.000 -0.000 -8.054) 8.054 11.702 ( 0.000 -0.000 -0.002) 0.002 11.702 ( 0.000 -0.000 -0.002) 0.002 11.905 ( -0.000 0.000 15.580) 15.580 14.860 ( 0.000 -0.000 -7.207) 7.207 15.031 ( -0.000 0.000 5.908) 5.908 15.031 ( -0.000 0.000 5.908) 5.908 15.268 ( -0.000 0.000 5.173) 5.173 15.627 ( 0.000 -0.000 -5.169) 5.169 15.683 ( 0.000 -0.000 -0.789) 0.789 17.093 ( 0.000 -0.000 -0.903) 0.903 17.093 ( 0.000 -0.000 -0.903) 0.903 17.697 ( 0.000 -0.000 -0.986) 0.986 17.697 ( 0.000 -0.000 -0.986) 0.986 17.745 ( -0.000 0.000 2.923) 2.923 19.809 ( -0.000 0.000 4.955) 4.955 20.153 ( 0.000 -0.000 -11.847) 11.847 20.640 ( -0.000 0.000 6.387) 6.387 ======================= 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 3.36e-05 3.36e-05 7.40e-04 7.40e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.536 ( -0.616 0.616 41.570) 41.580 1.667 ( -6.254 6.254 39.487) 40.466 2.838 ( -28.483 28.483 54.700) 67.931 3.962 ( 3.985 -3.985 3.703) 6.743 4.101 ( -4.925 4.925 4.603) 8.348 4.185 ( -3.558 3.558 7.634) 9.143 5.786 ( 3.945 -3.945 -15.408) 16.387 6.071 ( 9.265 -9.265 -5.038) 14.038 6.516 ( 1.798 -1.798 4.652) 5.301 6.601 ( -1.554 1.554 7.621) 7.932 6.898 ( -10.114 10.114 16.245) 21.644 8.482 ( -4.402 4.402 -10.148) 11.905 8.530 ( -9.227 9.227 -11.178) 17.182 9.007 ( -3.586 3.586 2.729) 5.759 9.171 ( 2.812 -2.812 14.266) 14.810 9.251 ( -3.802 3.802 13.652) 14.673 9.277 ( 0.078 -0.078 23.013) 23.013 9.969 ( -7.777 7.777 -5.938) 12.499 10.452 ( 1.307 -1.307 20.816) 20.898 11.096 ( 7.335 -7.335 -9.512) 14.075 11.162 ( -1.199 1.199 5.570) 5.823 11.284 ( 5.931 -5.931 -0.898) 8.435 11.391 ( -0.541 0.541 -11.465) 11.491 11.528 ( 3.639 -3.639 -8.090) 9.588 11.579 ( 0.676 -0.676 -7.858) 7.916 11.656 ( 3.901 -3.901 0.637) 5.554 11.781 ( -7.036 7.036 -1.055) 10.007 12.175 ( -3.775 3.775 20.236) 20.928 14.728 ( 9.875 -9.875 -1.647) 14.063 14.893 ( 2.675 -2.675 1.295) 3.998 15.101 ( 1.182 -1.182 7.481) 7.665 15.547 ( 0.289 -0.289 -7.285) 7.296 15.574 ( -10.083 10.083 6.654) 15.735 15.654 ( 1.035 -1.035 -0.865) 1.700 17.080 ( -0.009 0.009 -1.046) 1.046 17.082 ( -0.056 0.056 -1.063) 1.066 17.643 ( 2.016 -2.016 -2.377) 3.712 17.664 ( 1.319 -1.319 -1.930) 2.684 17.850 ( -4.468 4.468 4.374) 7.686 19.872 ( 2.389 -2.389 2.517) 4.214 20.011 ( -2.578 2.578 -9.043) 9.751 20.750 ( -2.736 2.736 4.647) 6.047 ======================= 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 3.36e-05 3.36e-05 7.40e-04 7.40e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.091 ( -6.635 6.635 34.655) 35.903 2.269 ( -7.247 7.247 32.879) 34.439 3.908 ( 4.277 -4.277 4.047) 7.278 4.043 ( -22.320 22.320 22.341) 38.672 4.320 ( -0.825 0.825 4.672) 4.815 4.396 ( -13.457 13.457 26.512) 32.635 5.503 ( 5.950 -5.950 -10.815) 13.702 5.741 ( 11.804 -11.804 -5.551) 17.592 6.558 ( -2.086 2.086 2.095) 3.619 6.750 ( -2.354 2.354 8.582) 9.206 7.364 ( -10.294 10.294 16.624) 22.097 8.491 ( -5.009 5.009 -6.312) 9.488 8.679 ( -13.750 13.750 -10.581) 22.138 9.100 ( -0.811 0.811 3.282) 3.477 9.227 ( 5.443 -5.443 12.222) 14.444 9.514 ( 2.035 -2.035 20.258) 20.461 9.559 ( -9.514 9.514 11.142) 17.470 10.200 ( -15.110 15.110 -3.430) 21.642 10.560 ( 15.511 -15.511 -18.836) 28.914 10.680 ( -2.978 2.978 2.342) 4.819 11.131 ( 3.956 -3.956 -0.491) 5.615 11.142 ( 3.845 -3.845 -7.519) 9.279 11.394 ( 0.698 -0.698 6.144) 6.222 11.407 ( 1.534 -1.534 -0.408) 2.207 11.447 ( 3.921 -3.921 -5.801) 8.025 11.559 ( 5.127 -5.127 5.103) 8.867 12.010 ( -12.221 12.221 -1.292) 17.331 12.514 ( -2.580 2.580 21.230) 21.542 14.434 ( 14.311 -14.311 3.921) 20.615 14.907 ( -2.826 2.826 -2.234) 4.579 15.130 ( 3.043 -3.043 4.712) 6.381 15.464 ( -0.486 0.486 -5.639) 5.681 15.592 ( 2.298 -2.298 -0.846) 3.358 15.878 ( -7.601 7.601 7.110) 12.888 17.072 ( -0.313 0.313 -0.831) 0.942 17.075 ( -0.286 0.286 -0.463) 0.615 17.555 ( 2.063 -2.063 -3.963) 4.921 17.589 ( 2.315 -2.315 -3.021) 4.455 18.050 ( -7.036 7.036 5.504) 11.371 19.689 ( 6.118 -6.118 -8.585) 12.189 20.114 ( -5.329 5.329 2.164) 7.841 20.861 ( -2.852 2.852 2.383) 4.685 ======================= 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 3.36e-05 3.36e-05 7.40e-04 7.40e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.640 ( -6.705 6.705 28.954) 30.467 2.763 ( -4.908 4.908 23.516) 24.519 3.861 ( 4.045 -4.045 5.082) 7.652 4.319 ( 3.105 -3.105 0.373) 4.407 4.329 ( -1.433 1.433 2.630) 3.320 5.279 ( 3.700 -3.700 -4.441) 6.863 5.383 ( -23.458 23.458 34.139) 47.602 5.426 ( 8.769 -8.769 -4.332) 13.137 6.663 ( -5.900 5.900 -1.338) 8.450 6.884 ( -1.754 1.754 3.958) 4.671 7.681 ( -2.300 2.300 8.715) 9.303 8.585 ( -5.156 5.156 -0.162) 7.294 8.911 ( -12.237 12.237 -4.825) 17.966 9.158 ( -2.156 2.156 3.468) 4.618 9.221 ( 6.396 -6.396 11.051) 14.281 9.639 ( 4.467 -4.467 11.452) 13.079 9.936 ( -10.923 10.923 8.672) 17.716 9.996 ( 11.852 -11.852 -14.336) 22.055 10.535 ( -15.586 15.586 -4.634) 22.524 10.600 ( -2.215 2.215 -15.732) 16.041 10.903 ( 6.598 -6.598 -7.315) 11.857 11.092 ( 3.403 -3.403 -2.774) 5.555 11.247 ( 8.146 -8.146 -0.658) 11.539 11.273 ( 5.613 -5.613 -6.164) 10.050 11.543 ( -6.035 6.035 6.145) 10.517 11.635 ( -1.468 1.468 10.543) 10.746 12.287 ( -8.884 8.884 5.048) 13.540 12.748 ( 3.676 -3.676 18.111) 18.842 14.175 ( 12.768 -12.768 8.127) 19.801 14.950 ( -2.732 2.732 -2.140) 4.417 15.073 ( 2.411 -2.411 -1.691) 3.806 15.447 ( -0.369 0.369 0.374) 0.642 15.526 ( 2.614 -2.614 -0.155) 3.700 16.106 ( -5.175 5.175 4.942) 8.831 17.076 ( -0.709 0.709 -0.704) 1.225 17.089 ( -0.534 0.534 1.120) 1.351 17.458 ( 1.505 -1.505 -4.511) 4.988 17.491 ( 2.313 -2.313 -3.421) 4.733 18.296 ( -7.737 7.737 4.799) 11.948 19.433 ( 6.279 -6.279 -8.234) 12.110 20.253 ( -3.953 3.953 1.664) 5.832 20.938 ( -2.225 2.225 0.321) 3.163 ======================= 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 3.36e-05 3.36e-05 7.40e-04 7.40e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.993 ( 2.760 -2.760 7.285) 8.265 3.048 ( 0.104 -0.104 22.708) 22.708 3.838 ( 3.590 -3.590 6.275) 8.071 4.250 ( 2.247 -2.247 2.930) 4.322 4.309 ( 4.871 -4.871 4.577) 8.270 5.215 ( -0.404 0.404 0.842) 1.018 5.235 ( 3.563 -3.563 -3.019) 5.874 6.106 ( -8.840 8.840 11.978) 17.314 6.780 ( -6.411 6.411 -4.170) 9.980 6.901 ( 0.100 -0.100 -4.846) 4.848 7.726 ( 4.590 -4.590 8.325) 10.557 8.635 ( -1.232 1.232 -4.043) 4.403 9.060 ( -1.604 1.604 2.533) 3.400 9.190 ( 6.298 -6.298 8.936) 12.617 9.369 ( -9.717 9.717 6.081) 15.027 9.536 ( 6.131 -6.131 -4.773) 9.897 9.754 ( 1.363 -1.363 -1.894) 2.703 10.200 ( -4.411 4.411 0.358) 6.248 10.587 ( -3.623 3.623 -0.713) 5.174 10.693 ( 4.597 -4.597 0.033) 6.501 10.825 ( -11.533 11.533 -5.224) 17.126 10.904 ( -0.648 0.648 -11.769) 11.805 11.070 ( 6.426 -6.426 -2.678) 9.474 11.077 ( 2.840 -2.840 -5.449) 6.769 11.683 ( -4.590 4.590 -6.890) 9.466 11.782 ( -2.080 2.080 3.731) 4.751 12.551 ( -2.582 2.582 14.642) 15.090 12.748 ( 11.169 -11.169 12.083) 19.887 14.042 ( 8.991 -8.991 13.845) 18.797 14.983 ( -2.406 2.406 -2.301) 4.107 15.011 ( 0.012 -0.012 -3.322) 3.322 15.466 ( 1.993 -1.993 -0.756) 2.918 15.470 ( 0.368 -0.368 3.146) 3.189 16.227 ( -1.600 1.600 1.159) 2.542 17.083 ( -0.682 0.682 -1.276) 1.600 17.117 ( 0.273 -0.273 2.274) 2.306 17.395 ( -0.517 0.517 -2.964) 3.053 17.418 ( 0.617 -0.617 -2.089) 2.264 18.486 ( -4.178 4.178 -0.047) 5.908 19.242 ( 2.663 -2.663 -2.533) 4.539 20.328 ( -1.637 1.637 -0.735) 2.429 20.974 ( -1.256 1.256 -1.347) 2.229 ======================= 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 3.36e-05 3.36e-05 7.40e-04 7.40e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.791 ( 12.177 -12.177 -8.191) 19.070 3.098 ( 14.780 -14.780 14.619) 25.507 3.839 ( 2.569 -2.569 6.387) 7.348 4.295 ( 1.284 -1.284 5.867) 6.142 4.305 ( -0.455 0.455 6.391) 6.423 5.184 ( -1.981 1.981 -1.766) 3.311 5.300 ( -3.314 3.314 5.655) 7.345 5.936 ( 19.361 -19.361 -14.037) 30.769 6.780 ( 1.549 -1.549 -10.644) 10.867 6.867 ( -2.649 2.649 -2.270) 4.381 7.736 ( 3.574 -3.574 7.482) 9.029 8.621 ( -1.800 1.800 -5.604) 6.155 9.107 ( 0.683 -0.683 4.337) 4.443 9.116 ( 5.571 -5.571 0.264) 7.884 9.330 ( 7.060 -7.060 -0.638) 10.004 9.625 ( -0.049 0.049 11.419) 11.419 9.788 ( -5.381 5.381 2.517) 8.016 10.145 ( 4.301 -4.301 -7.215) 9.437 10.595 ( -0.384 0.384 -3.385) 3.429 10.635 ( -6.831 6.831 -6.364) 11.568 10.834 ( 5.182 -5.182 -13.959) 15.766 11.032 ( -4.225 4.225 1.619) 6.191 11.042 ( -9.048 9.048 7.713) 14.940 11.093 ( -7.871 7.871 0.630) 11.149 11.622 ( 0.401 -0.401 -9.026) 9.044 11.755 ( 4.815 -4.815 -4.390) 8.102 12.552 ( 12.063 -12.063 4.219) 17.574 12.701 ( 4.132 -4.132 11.629) 13.015 14.082 ( 4.697 -4.697 19.749) 20.837 14.984 ( -0.510 0.510 -2.804) 2.896 15.022 ( -2.441 2.441 -0.651) 3.513 15.410 ( 0.026 -0.026 -4.284) 4.284 15.506 ( -0.022 0.022 3.798) 3.799 16.204 ( 2.689 -2.689 -2.626) 4.622 17.075 ( -0.357 0.357 -1.798) 1.867 17.115 ( 1.394 -1.394 1.025) 2.222 17.423 ( -1.902 1.902 -0.002) 2.690 17.426 ( -2.873 2.873 0.843) 4.149 18.441 ( 3.559 -3.559 -7.019) 8.637 19.299 ( -4.756 4.756 6.304) 9.218 20.310 ( 0.871 -0.871 -3.628) 3.832 20.966 ( -0.033 0.033 -2.494) 2.495 ======================= 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 3.36e-05 3.36e-05 7.40e-04 7.40e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.297 ( 17.129 -17.129 -13.498) 27.731 2.750 ( 25.027 -25.027 10.112) 36.810 3.868 ( 1.390 -1.390 6.174) 6.479 4.301 ( 2.416 -2.416 -3.291) 4.744 4.329 ( 2.385 -2.385 -0.306) 3.387 5.059 ( 34.011 -34.011 -16.016) 50.696 5.305 ( -8.361 8.361 1.153) 11.881 5.518 ( -6.357 6.357 9.766) 13.274 6.611 ( 1.571 -1.571 -9.843) 10.090 6.825 ( 3.627 -3.627 -1.556) 5.360 7.631 ( 9.898 -9.898 -1.050) 14.038 8.564 ( 0.145 -0.145 -4.685) 4.689 8.891 ( 3.692 -3.692 -14.880) 15.769 9.137 ( 1.462 -1.462 4.936) 5.351 9.223 ( 6.256 -6.256 7.510) 11.605 9.594 ( 10.100 -10.100 6.069) 15.520 9.856 ( 12.672 -12.672 -4.537) 18.486 10.162 ( -16.494 16.494 12.685) 26.552 10.490 ( 5.524 -5.524 -19.219) 20.747 10.685 ( -7.119 7.119 -5.366) 11.408 10.820 ( -13.670 13.670 -7.207) 20.631 11.093 ( 0.239 -0.239 4.885) 4.897 11.329 ( -6.490 6.490 3.968) 9.999 11.346 ( -6.153 6.153 9.815) 13.117 11.502 ( 3.276 -3.276 -2.357) 5.198 11.506 ( 7.904 -7.904 -3.754) 11.792 12.295 ( 8.878 -8.878 -5.781) 13.822 12.619 ( 9.896 -9.896 3.395) 14.401 14.271 ( 1.047 -1.047 22.548) 22.597 14.961 ( -0.311 0.311 -2.550) 2.588 15.064 ( -0.253 0.253 -0.102) 0.372 15.385 ( -4.518 4.518 -7.082) 9.539 15.561 ( -0.780 0.780 3.556) 3.723 16.050 ( 6.196 -6.196 -4.530) 9.864 17.067 ( -0.526 0.526 -1.081) 1.312 17.091 ( 0.904 -0.904 0.079) 1.280 17.492 ( -3.185 3.185 0.709) 4.559 17.526 ( -3.126 3.126 2.702) 5.182 18.223 ( 6.479 -6.479 -7.224) 11.668 19.543 ( -6.777 6.777 9.020) 13.161 20.206 ( 2.655 -2.655 -6.223) 7.268 20.917 ( 1.434 -1.434 -2.987) 3.610 ======================= 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 3.36e-05 3.36e-05 7.40e-04 7.40e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.691 ( 20.216 -20.216 -11.786) 30.924 2.195 ( 29.627 -29.627 7.453) 42.556 3.711 ( 36.778 -36.778 -22.397) 56.629 3.915 ( 0.588 -0.588 5.173) 5.239 4.200 ( 4.542 -4.542 -5.356) 8.363 4.368 ( 12.125 -12.125 1.850) 17.247 5.579 ( -12.263 12.263 1.769) 17.433 5.819 ( -8.569 8.569 8.492) 14.797 6.493 ( 0.787 -0.787 -4.939) 5.063 6.696 ( 5.715 -5.715 0.104) 8.083 7.253 ( 17.202 -17.202 -4.037) 24.660 8.544 ( -1.138 1.138 -1.003) 1.897 8.686 ( -1.362 1.362 -13.613) 13.749 9.147 ( 2.961 -2.961 5.065) 6.572 9.152 ( 6.179 -6.179 3.972) 9.600 9.353 ( 10.676 -10.676 -2.672) 15.333 9.490 ( 15.308 -15.308 0.305) 21.651 10.165 ( 3.649 -3.649 -12.833) 13.832 10.558 ( 11.190 -11.190 -4.006) 16.325 10.752 ( -17.889 17.889 11.131) 27.640 11.074 ( -13.065 13.065 -4.655) 19.054 11.204 ( -0.840 0.840 3.067) 3.288 11.361 ( -3.800 3.800 1.009) 5.468 11.416 ( 3.087 -3.087 1.053) 4.490 11.554 ( -3.452 3.452 5.654) 7.470 11.558 ( -4.159 4.159 5.169) 7.830 11.997 ( 7.172 -7.172 -10.332) 14.479 12.347 ( 12.934 -12.934 -1.048) 18.322 14.547 ( -1.417 1.417 21.670) 21.763 14.943 ( -0.472 0.472 -1.899) 2.013 15.000 ( 0.373 -0.373 -9.012) 9.027 15.470 ( -6.373 6.373 -2.326) 9.308 15.620 ( -1.098 1.098 2.210) 2.701 15.820 ( 8.480 -8.480 -3.990) 12.639 17.075 ( -0.702 0.702 -0.206) 1.014 17.080 ( -0.004 0.004 -0.115) 0.116 17.577 ( -3.155 3.155 0.449) 4.485 17.621 ( -2.285 2.285 2.005) 3.803 17.994 ( 6.479 -6.479 -4.138) 10.054 19.802 ( -4.875 4.875 9.568) 11.793 20.055 ( 1.842 -1.842 -8.301) 8.700 20.829 ( 3.055 -3.055 -2.477) 4.981 ======================= 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 3.36e-05 3.36e-05 7.40e-04 7.40e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( 22.378 -22.378 -0.000) 31.647 1.518 ( 31.185 -31.185 -0.000) 44.103 2.492 ( 49.038 -49.038 -0.000) 69.350 3.946 ( 0.093 -0.093 -0.000) 0.132 4.047 ( 4.017 -4.017 -0.000) 5.680 4.161 ( 7.469 -7.469 -0.000) 10.563 5.897 ( -12.801 12.801 0.000) 18.103 6.078 ( -7.775 7.775 0.000) 10.995 6.453 ( 0.290 -0.290 -0.000) 0.410 6.571 ( 4.851 -4.851 -0.000) 6.860 6.820 ( 14.970 -14.970 -0.000) 21.171 8.577 ( -2.107 2.107 0.000) 2.980 8.636 ( -1.186 1.186 0.000) 1.677 9.026 ( 5.228 -5.228 -0.000) 7.393 9.060 ( 11.666 -11.666 -0.000) 16.498 9.103 ( 5.019 -5.019 -0.000) 7.098 9.144 ( 11.898 -11.898 -0.000) 16.826 10.045 ( 0.506 -0.506 -0.000) 0.715 10.256 ( 10.045 -10.045 -0.000) 14.206 11.081 ( -1.497 1.497 0.000) 2.117 11.133 ( 5.493 -5.493 -0.000) 7.768 11.390 ( -12.930 12.930 0.000) 18.286 11.403 ( -5.277 5.277 0.000) 7.463 11.564 ( -8.412 8.412 0.000) 11.897 11.665 ( -3.095 3.095 0.000) 4.378 11.675 ( -1.932 1.932 0.000) 2.733 11.778 ( 3.858 -3.858 -0.000) 5.455 12.033 ( 11.831 -11.831 -0.000) 16.732 14.783 ( -2.482 2.482 0.000) 3.511 14.908 ( -1.863 1.863 0.000) 2.635 14.943 ( -0.536 0.536 0.000) 0.759 15.569 ( 9.760 -9.760 -0.000) 13.803 15.590 ( -4.327 4.327 0.000) 6.119 15.660 ( -1.041 1.041 0.000) 1.472 17.087 ( -0.503 0.503 0.000) 0.712 17.090 ( -0.573 0.573 0.000) 0.810 17.647 ( -2.390 2.390 0.000) 3.380 17.677 ( -1.344 1.344 0.000) 1.901 17.831 ( 4.959 -4.959 -0.000) 7.013 19.861 ( 4.216 -4.216 -0.000) 5.962 20.074 ( -7.228 7.228 0.000) 10.222 20.720 ( 4.488 -4.488 -0.000) 6.347 ======================= 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 3.36e-05 3.36e-05 7.40e-04 7.40e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.080 ( -0.000 0.000 39.662) 39.662 2.080 ( -0.000 0.000 39.662) 39.662 3.202 ( -0.000 0.000 62.862) 62.862 4.078 ( -0.000 0.000 3.468) 3.468 4.078 ( -0.000 0.000 3.468) 3.468 4.241 ( -0.000 0.000 11.573) 11.573 5.680 ( 0.000 -0.000 -10.028) 10.028 6.122 ( 0.000 -0.000 -6.741) 6.741 6.669 ( -0.000 0.000 7.774) 7.774 6.669 ( -0.000 0.000 7.774) 7.774 6.946 ( -0.000 0.000 19.492) 19.492 8.277 ( 0.000 -0.000 -11.387) 11.387 8.277 ( 0.000 -0.000 -11.387) 11.387 8.985 ( -0.000 0.000 3.255) 3.255 9.421 ( -0.000 0.000 18.324) 18.324 9.421 ( -0.000 0.000 18.324) 18.324 9.519 ( -0.000 0.000 17.815) 17.815 9.779 ( 0.000 -0.000 -8.047) 8.047 10.692 ( -0.000 0.000 6.244) 6.244 11.183 ( 0.000 -0.000 -1.704) 1.704 11.183 ( 0.000 -0.000 -1.704) 1.704 11.184 ( 0.000 -0.000 -18.309) 18.309 11.262 ( 0.000 -0.000 -0.184) 0.184 11.485 ( 0.000 -0.000 -4.604) 4.604 11.485 ( 0.000 -0.000 -4.604) 4.604 11.743 ( -0.000 0.000 4.407) 4.407 11.743 ( -0.000 0.000 4.407) 4.407 12.386 ( -0.000 0.000 23.521) 23.521 14.674 ( 0.000 -0.000 -7.483) 7.483 15.225 ( -0.000 0.000 10.048) 10.048 15.225 ( -0.000 0.000 10.048) 10.048 15.443 ( 0.000 -0.000 -10.259) 10.259 15.452 ( -0.000 0.000 10.065) 10.065 15.654 ( 0.000 -0.000 -0.943) 0.943 17.065 ( 0.000 -0.000 -1.402) 1.402 17.065 ( 0.000 -0.000 -1.402) 1.402 17.649 ( 0.000 -0.000 -3.227) 3.227 17.649 ( 0.000 -0.000 -3.227) 3.227 17.825 ( -0.000 0.000 3.280) 3.280 19.801 ( 0.000 -0.000 -17.622) 17.622 19.975 ( -0.000 0.000 8.634) 8.634 20.778 ( -0.000 0.000 4.767) 4.767 ======================= 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 3.36e-05 3.36e-05 7.40e-04 7.40e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.518 ( 0.760 -0.760 38.714) 38.729 2.563 ( -2.548 2.548 34.245) 34.434 3.973 ( -5.914 5.914 25.562) 26.895 4.073 ( 3.577 -3.577 5.108) 7.189 4.361 ( -16.558 16.558 30.436) 38.401 4.394 ( 0.046 -0.046 10.420) 10.420 5.546 ( 4.504 -4.504 -3.404) 7.222 5.916 ( 8.749 -8.749 -7.937) 14.700 6.667 ( 5.038 -5.038 6.991) 9.981 6.783 ( -2.017 2.017 5.958) 6.606 7.335 ( -9.011 9.011 19.145) 22.998 8.239 ( -6.839 6.839 -8.121) 12.629 8.271 ( -9.643 9.643 -8.968) 16.321 9.087 ( -3.864 3.864 3.907) 6.718 9.555 ( 5.821 -5.821 16.554) 18.487 9.565 ( 0.400 -0.400 8.164) 8.184 9.708 ( -1.062 1.062 10.519) 10.626 9.877 ( -10.561 10.561 1.990) 15.067 10.550 ( 2.237 -2.237 -21.439) 21.672 10.717 ( 13.566 -13.566 -16.168) 25.090 11.091 ( 1.295 -1.295 -10.551) 10.708 11.151 ( -1.203 1.203 -7.805) 7.989 11.447 ( 1.585 -1.585 0.429) 2.282 11.449 ( 0.483 -0.483 3.109) 3.183 11.551 ( -1.743 1.743 16.718) 16.898 11.757 ( 4.117 -4.117 7.559) 9.541 11.821 ( -4.036 4.036 7.301) 9.268 12.719 ( -2.764 2.764 24.569) 24.878 14.605 ( -0.458 0.458 -6.544) 6.576 15.095 ( 13.564 -13.564 12.538) 22.917 15.241 ( 3.770 -3.770 -4.755) 7.144 15.396 ( -1.881 1.881 3.465) 4.369 15.637 ( 1.452 -1.452 1.596) 2.601 15.775 ( -9.072 9.072 9.307) 15.850 17.050 ( -0.289 0.289 -1.436) 1.493 17.055 ( -0.604 0.604 -1.033) 1.340 17.562 ( 2.538 -2.538 -4.557) 5.801 17.587 ( 1.225 -1.225 -4.661) 4.972 17.941 ( -5.858 5.858 2.867) 8.767 19.587 ( -0.417 0.417 -19.159) 19.168 20.098 ( -1.267 1.267 8.978) 9.155 20.841 ( -1.238 1.238 2.559) 3.101 ======================= 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 3.36e-05 3.36e-05 7.40e-04 7.40e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.979 ( -1.829 1.829 24.531) 24.667 2.985 ( -1.047 1.047 37.838) 37.867 4.056 ( 4.336 -4.336 8.497) 10.479 4.240 ( -7.152 7.152 3.869) 10.829 4.446 ( 4.392 -4.392 6.818) 9.223 5.283 ( -16.784 16.784 29.396) 37.782 5.400 ( 4.139 -4.139 7.862) 9.801 5.583 ( 9.967 -9.967 -7.717) 16.069 6.646 ( 2.557 -2.557 5.481) 6.566 6.865 ( -1.450 1.450 -0.677) 2.159 7.695 ( -5.565 5.565 9.643) 12.447 8.413 ( -9.455 9.455 1.884) 13.503 8.512 ( -15.641 15.641 -2.149) 22.224 9.198 ( -0.813 0.813 4.477) 4.622 9.566 ( 7.890 -7.890 13.056) 17.175 9.746 ( -10.494 10.494 3.031) 15.147 9.777 ( 2.685 -2.685 -1.011) 3.930 10.136 ( 10.230 -10.230 -12.816) 19.327 10.186 ( -10.955 10.955 3.344) 15.850 10.315 ( 0.015 -0.015 -20.061) 20.061 10.910 ( 2.657 -2.657 -9.930) 10.617 11.013 ( 0.978 -0.978 -17.090) 17.146 11.360 ( 5.746 -5.746 -1.933) 8.352 11.464 ( 3.775 -3.775 1.491) 5.543 11.573 ( 5.563 -5.563 7.441) 10.828 11.773 ( 2.371 -2.371 8.927) 9.536 12.230 ( -9.716 9.716 23.523) 27.243 13.046 ( 0.470 -0.470 22.946) 22.955 14.509 ( 4.253 -4.253 -1.501) 6.199 14.971 ( 7.445 -7.445 8.751) 13.691 15.060 ( 2.205 -2.205 -10.716) 11.161 15.496 ( 0.407 -0.407 8.369) 8.388 15.614 ( 3.349 -3.349 3.635) 5.970 16.047 ( -5.521 5.521 6.921) 10.433 17.045 ( -0.684 0.684 -1.538) 1.816 17.081 ( -1.587 1.587 1.456) 2.676 17.443 ( 2.217 -2.217 -5.326) 6.181 17.488 ( 1.709 -1.709 -5.299) 5.824 18.146 ( -8.160 8.160 2.410) 11.789 19.365 ( 0.188 -0.188 -17.769) 17.771 20.232 ( -1.409 1.409 7.262) 7.530 20.890 ( -1.644 1.644 -0.254) 2.339 ======================= 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 3.36e-05 3.36e-05 7.40e-04 7.40e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.179 ( 3.425 -3.425 9.847) 10.974 3.431 ( 1.466 -1.466 35.201) 35.262 4.069 ( 5.660 -5.660 12.417) 14.774 4.383 ( 5.071 -5.071 5.287) 8.909 4.420 ( -2.745 2.745 4.432) 5.892 5.222 ( 3.506 -3.506 -2.871) 5.729 5.302 ( 6.259 -6.259 -5.943) 10.661 6.037 ( -11.439 11.439 17.122) 23.556 6.688 ( -0.443 0.443 6.393) 6.424 6.824 ( 0.210 -0.210 -8.280) 8.286 7.880 ( -1.793 1.793 8.880) 9.235 8.560 ( -0.500 0.500 -3.452) 3.523 8.916 ( -14.631 14.631 4.579) 21.192 9.280 ( -2.890 2.890 5.944) 7.214 9.434 ( 6.437 -6.437 -6.313) 11.078 9.615 ( 5.954 -5.954 5.757) 10.200 9.879 ( 7.429 -7.429 1.657) 10.637 10.053 ( -9.921 9.921 0.887) 14.059 10.335 ( -12.786 12.786 -7.574) 19.605 10.445 ( -10.992 10.992 -3.081) 15.847 10.717 ( 2.344 -2.344 -21.492) 21.746 10.783 ( 0.925 -0.925 -1.867) 2.280 11.139 ( 8.453 -8.453 -4.659) 12.831 11.237 ( 10.658 -10.658 -5.741) 16.129 11.580 ( 0.454 -0.454 1.337) 1.483 11.828 ( 0.955 -0.955 5.043) 5.221 12.709 ( -4.297 4.297 25.124) 25.849 13.184 ( 9.246 -9.246 17.690) 21.998 14.415 ( 5.157 -5.157 7.107) 10.183 14.921 ( 2.521 -2.521 2.013) 4.095 14.923 ( -1.338 1.338 -9.103) 9.297 15.548 ( 4.861 -4.861 1.131) 6.968 15.562 ( 2.070 -2.070 7.414) 7.971 16.203 ( -2.398 2.398 3.342) 4.761 17.043 ( -0.866 0.866 -2.115) 2.444 17.158 ( -0.919 0.919 5.004) 5.170 17.345 ( 0.447 -0.447 -4.603) 4.646 17.399 ( 0.712 -0.712 -3.925) 4.052 18.351 ( -6.673 6.673 -0.244) 9.440 19.187 ( -1.385 1.385 -11.893) 12.053 20.319 ( 0.141 -0.141 4.244) 4.248 20.914 ( -1.730 1.730 -2.403) 3.429 ======================= 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 3.36e-05 3.36e-05 7.40e-04 7.40e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.032 ( 12.079 -12.079 -1.916) 17.189 3.677 ( 11.457 -11.457 27.795) 32.172 4.044 ( 6.705 -6.705 9.229) 13.233 4.399 ( 1.045 -1.045 7.473) 7.618 4.444 ( 4.609 -4.609 4.280) 7.798 5.148 ( 1.656 -1.656 -3.655) 4.341 5.199 ( -6.218 6.218 -4.952) 10.093 6.169 ( 7.652 -7.652 -1.915) 10.989 6.684 ( 1.308 -1.308 -10.626) 10.785 6.806 ( -1.881 1.881 5.687) 6.278 7.936 ( 6.168 -6.168 5.830) 10.491 8.464 ( -2.380 2.380 -9.889) 10.447 9.161 ( -1.794 1.794 4.795) 5.425 9.286 ( 4.475 -4.475 3.741) 7.352 9.598 ( -13.190 13.190 11.077) 21.695 9.601 ( 5.374 -5.374 12.205) 14.378 9.773 ( 5.175 -5.175 1.991) 7.585 10.105 ( 1.233 -1.233 -6.464) 6.696 10.307 ( -4.568 4.568 -22.699) 23.601 10.685 ( 3.002 -3.002 -3.996) 5.830 10.757 ( -9.246 9.246 1.780) 13.196 10.793 ( -14.311 14.311 0.529) 20.245 10.871 ( 8.324 -8.324 -11.824) 16.685 10.981 ( -2.670 2.670 -2.400) 4.474 11.560 ( 1.225 -1.225 -0.896) 1.950 11.810 ( 3.285 -3.285 -0.659) 4.691 12.967 ( 4.014 -4.014 15.983) 16.961 13.021 ( 17.247 -17.247 9.583) 26.205 14.470 ( 3.205 -3.205 18.517) 19.064 14.904 ( -3.097 3.097 -4.463) 6.254 14.907 ( -2.033 2.033 -2.150) 3.590 15.401 ( 4.777 -4.777 -6.460) 9.347 15.580 ( 2.187 -2.187 4.754) 5.672 16.237 ( 1.358 -1.358 0.229) 1.934 17.035 ( -0.823 0.823 -2.345) 2.618 17.183 ( 2.550 -2.550 1.942) 4.096 17.361 ( -3.377 3.377 1.228) 4.932 17.375 ( -1.382 1.382 -1.319) 2.358 18.400 ( -0.311 0.311 -5.879) 5.896 19.208 ( -6.915 6.915 -0.856) 9.816 20.319 ( 2.293 -2.293 0.466) 3.276 20.917 ( -1.259 1.259 -2.964) 3.458 ======================= 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 3.36e-05 3.36e-05 7.40e-04 7.40e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.619 ( 17.927 -17.927 -4.501) 25.748 3.497 ( 23.886 -23.886 14.390) 36.717 4.005 ( 3.812 -3.812 5.385) 7.620 4.349 ( 4.057 -4.057 -2.697) 6.340 4.413 ( 3.545 -3.545 1.769) 5.316 5.154 ( -4.395 4.395 -0.436) 6.231 5.380 ( -9.429 9.429 1.334) 13.401 5.698 ( 26.254 -26.254 -4.340) 37.381 6.543 ( 1.268 -1.268 -6.604) 6.844 6.864 ( 0.708 -0.708 1.253) 1.604 7.806 ( 5.835 -5.835 -0.595) 8.274 8.442 ( -3.578 3.578 -6.198) 8.001 9.072 ( 17.246 -17.246 -0.165) 24.391 9.219 ( 0.480 -0.480 3.754) 3.814 9.546 ( 10.189 -10.189 10.268) 17.694 9.814 ( 7.251 -7.251 0.117) 10.256 9.921 ( -14.132 14.132 8.530) 21.730 10.119 ( -2.399 2.399 9.398) 9.991 10.337 ( -14.428 14.428 -14.273) 24.901 10.414 ( 1.505 -1.505 -11.050) 11.253 10.464 ( 8.688 -8.688 -12.478) 17.512 11.075 ( -4.714 4.714 1.412) 6.815 11.120 ( -13.240 13.240 1.007) 18.751 11.213 ( -13.422 13.422 3.634) 19.326 11.516 ( 1.411 -1.411 -0.681) 2.109 11.651 ( 7.742 -7.742 -3.094) 11.377 12.644 ( 19.173 -19.173 2.455) 27.225 12.912 ( 10.115 -10.115 4.993) 15.151 14.651 ( 4.680 -4.680 25.060) 25.920 14.926 ( -1.220 1.220 -1.529) 2.305 14.995 ( -6.035 6.035 -1.048) 8.598 15.177 ( 1.216 -1.216 -16.158) 16.249 15.587 ( 0.436 -0.436 2.160) 2.246 16.152 ( 4.955 -4.955 -1.155) 7.102 17.034 ( -0.974 0.974 -1.175) 1.811 17.131 ( 2.263 -2.263 0.210) 3.208 17.422 ( -2.907 2.907 -0.014) 4.111 17.475 ( -3.599 3.599 2.343) 5.603 18.275 ( 4.105 -4.105 -5.052) 7.696 19.438 ( -9.334 9.334 3.896) 13.763 20.228 ( 4.087 -4.087 -2.348) 6.238 20.903 ( -0.025 0.025 -1.981) 1.981 ======================= 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 3.36e-05 3.36e-05 7.40e-04 7.40e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.122 ( 20.482 -20.482 -0.000) 28.966 2.947 ( 28.196 -28.196 -0.000) 39.875 3.978 ( 1.610 -1.610 -0.000) 2.278 4.159 ( 11.512 -11.512 -0.000) 16.280 4.295 ( 5.735 -5.735 -0.000) 8.111 4.925 ( 31.910 -31.910 -0.000) 45.127 5.325 ( -9.449 9.449 0.000) 13.363 5.643 ( -9.924 9.924 0.000) 14.035 6.479 ( 0.827 -0.827 -0.000) 1.170 6.812 ( 3.860 -3.860 -0.000) 5.460 7.607 ( 11.926 -11.926 -0.000) 16.865 8.501 ( -4.059 4.059 0.000) 5.740 8.678 ( 11.088 -11.088 -0.000) 15.681 9.229 ( 1.005 -1.005 -0.000) 1.421 9.381 ( 9.232 -9.232 -0.000) 13.056 9.568 ( 10.633 -10.633 -0.000) 15.038 9.903 ( 16.541 -16.541 -0.000) 23.393 10.189 ( 5.838 -5.838 -0.000) 8.257 10.408 ( -17.982 17.982 0.000) 25.430 10.580 ( -8.297 8.297 0.000) 11.734 10.633 ( -17.046 17.046 0.000) 24.106 11.157 ( -2.348 2.348 0.000) 3.320 11.419 ( -9.783 9.783 0.000) 13.835 11.426 ( 7.415 -7.415 -0.000) 10.486 11.478 ( -3.534 3.534 0.000) 4.999 11.483 ( -1.699 1.699 0.000) 2.403 12.223 ( 15.633 -15.633 -0.000) 22.108 12.655 ( 12.834 -12.834 -0.000) 18.150 14.798 ( 3.056 -3.056 -0.000) 4.321 14.880 ( 2.156 -2.156 -0.000) 3.049 14.928 ( -0.053 0.053 0.000) 0.075 15.256 ( -9.752 9.752 0.000) 13.791 15.608 ( -0.888 0.888 0.000) 1.255 15.993 ( 7.418 -7.418 -0.000) 10.491 17.052 ( -0.998 0.998 0.000) 1.411 17.091 ( 1.078 -1.078 -0.000) 1.525 17.500 ( -3.405 3.405 0.000) 4.816 17.570 ( -3.079 3.079 0.000) 4.354 18.119 ( 6.052 -6.052 -0.000) 8.559 19.693 ( -8.931 8.931 0.000) 12.630 20.093 ( 5.055 -5.055 -0.000) 7.149 20.871 ( 1.629 -1.629 -0.000) 2.304 ======================= 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 3.36e-05 3.36e-05 7.40e-04 7.40e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.923 ( -0.000 0.000 29.418) 29.418 2.923 ( -0.000 0.000 29.418) 29.418 4.171 ( -0.000 0.000 5.265) 5.265 4.171 ( -0.000 0.000 5.265) 5.265 4.561 ( -0.000 0.000 14.851) 14.851 4.601 ( -0.000 0.000 53.068) 53.068 5.615 ( -0.000 0.000 4.672) 4.672 5.922 ( 0.000 -0.000 -10.019) 10.019 6.805 ( -0.000 0.000 1.739) 1.739 6.805 ( -0.000 0.000 1.739) 1.739 7.490 ( -0.000 0.000 25.541) 25.541 8.056 ( 0.000 -0.000 -5.503) 5.503 8.056 ( 0.000 -0.000 -5.503) 5.503 9.077 ( -0.000 0.000 4.297) 4.297 9.598 ( 0.000 -0.000 -6.993) 6.993 9.712 ( 0.000 -0.000 -2.578) 2.578 9.860 ( -0.000 0.000 17.049) 17.049 9.860 ( -0.000 0.000 17.049) 17.049 10.285 ( 0.000 -0.000 -26.578) 26.578 10.670 ( 0.000 -0.000 -24.268) 24.268 10.967 ( 0.000 -0.000 -12.258) 12.258 10.967 ( 0.000 -0.000 -12.258) 12.258 11.488 ( -0.000 0.000 2.824) 2.824 11.488 ( -0.000 0.000 2.824) 2.824 11.840 ( -0.000 0.000 35.253) 35.253 11.895 ( -0.000 0.000 6.505) 6.505 11.895 ( -0.000 0.000 6.505) 6.505 12.988 ( -0.000 0.000 26.225) 26.225 14.486 ( 0.000 -0.000 -9.946) 9.946 15.139 ( 0.000 -0.000 -15.152) 15.152 15.502 ( -0.000 0.000 12.838) 12.838 15.502 ( -0.000 0.000 12.838) 12.838 15.707 ( -0.000 0.000 6.955) 6.955 15.733 ( -0.000 0.000 12.863) 12.863 17.028 ( 0.000 -0.000 -1.702) 1.702 17.028 ( 0.000 -0.000 -1.702) 1.702 17.536 ( 0.000 -0.000 -6.232) 6.232 17.536 ( 0.000 -0.000 -6.232) 6.232 17.886 ( -0.000 0.000 1.850) 1.850 19.314 ( 0.000 -0.000 -22.870) 22.870 20.208 ( -0.000 0.000 10.596) 10.596 20.852 ( -0.000 0.000 1.168) 1.168 ======================= 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 3.36e-05 3.36e-05 7.40e-04 7.40e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.226 ( -0.112 0.112 19.459) 19.460 3.307 ( -5.766 5.766 25.139) 26.428 4.225 ( 0.826 -0.826 8.459) 8.540 4.234 ( 1.563 -1.563 9.630) 9.880 4.688 ( 4.568 -4.568 13.835) 15.269 5.330 ( -9.930 9.930 35.410) 38.093 5.628 ( 5.332 -5.332 9.987) 12.514 5.691 ( 7.607 -7.607 -10.893) 15.311 6.790 ( 1.007 -1.007 2.664) 3.021 6.803 ( -0.815 0.815 -4.827) 4.962 7.734 ( 1.290 -1.290 12.419) 12.552 8.166 ( -11.393 11.393 0.429) 16.118 8.220 ( -11.553 11.553 8.981) 18.644 9.188 ( -3.768 3.768 4.423) 6.925 9.555 ( -4.090 4.090 -4.452) 7.299 9.638 ( -0.661 0.661 -11.523) 11.561 9.945 ( 2.620 -2.620 -18.340) 18.710 9.982 ( 3.691 -3.691 7.036) 8.761 10.102 ( -4.411 4.411 11.426) 13.018 10.284 ( 6.604 -6.604 -18.451) 20.680 10.815 ( 0.496 -0.496 -11.228) 11.249 10.816 ( 0.565 -0.565 -15.124) 15.145 11.489 ( 3.903 -3.903 3.473) 6.521 11.517 ( 1.406 -1.406 2.715) 3.365 11.854 ( 7.645 -7.645 5.286) 12.034 11.923 ( 2.571 -2.571 4.779) 6.005 12.376 ( -7.188 7.188 34.193) 35.672 13.323 ( -1.182 1.182 25.553) 25.607 14.375 ( -2.758 2.758 -14.247) 14.771 14.930 ( 0.993 -0.993 -16.711) 16.770 15.434 ( 13.618 -13.618 15.108) 24.478 15.646 ( 1.038 -1.038 12.404) 12.490 15.778 ( 3.471 -3.471 9.783) 10.945 16.010 ( -5.933 5.933 9.630) 12.773 17.010 ( -0.377 0.377 -2.004) 2.074 17.040 ( -2.589 2.589 0.008) 3.662 17.428 ( 1.946 -1.946 -6.283) 6.859 17.446 ( 0.770 -0.770 -6.666) 6.754 17.990 ( -6.159 6.159 1.959) 8.928 19.065 ( -2.696 2.696 -23.739) 24.044 20.335 ( 0.199 -0.199 10.421) 10.425 20.857 ( -0.399 0.399 -1.453) 1.559 ======================= 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 3.36e-05 3.36e-05 7.40e-04 7.40e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.362 ( 2.715 -2.715 7.780) 8.675 3.795 ( -8.235 8.235 26.680) 29.111 4.334 ( 2.108 -2.108 13.669) 13.990 4.339 ( -2.898 2.898 6.025) 7.287 4.651 ( 10.206 -10.206 9.406) 17.228 5.368 ( 11.643 -11.643 -2.904) 16.720 5.376 ( 7.114 -7.114 -9.151) 13.600 5.990 ( -9.160 9.160 17.583) 21.840 6.724 ( 0.275 -0.275 -8.927) 8.935 6.860 ( 1.616 -1.616 12.184) 12.396 7.856 ( -4.888 4.888 5.379) 8.759 8.551 ( -2.224 2.224 6.866) 7.552 8.563 ( -17.936 17.936 4.529) 25.766 9.295 ( -1.399 1.399 3.335) 3.877 9.408 ( 4.065 -4.065 -13.644) 14.805 9.739 ( -13.563 13.563 -1.819) 19.267 9.790 ( -0.703 0.703 -9.030) 9.085 9.927 ( -6.447 6.447 -8.159) 12.234 10.081 ( 5.759 -5.759 6.069) 10.157 10.295 ( -3.174 3.174 3.620) 5.767 10.558 ( 4.868 -4.868 -16.694) 18.058 10.714 ( -1.882 1.882 -5.822) 6.401 11.353 ( 9.954 -9.954 1.279) 14.135 11.407 ( 8.858 -8.858 -3.709) 13.065 11.721 ( 6.507 -6.507 4.308) 10.161 11.916 ( 1.835 -1.835 2.954) 3.931 12.932 ( -5.161 5.161 30.624) 31.482 13.585 ( 4.669 -4.669 21.250) 22.252 14.290 ( -6.005 6.005 -15.662) 17.816 14.735 ( -2.028 2.028 -15.141) 15.410 15.285 ( 13.598 -13.598 15.236) 24.535 15.724 ( 7.816 -7.816 2.764) 11.393 15.730 ( 3.080 -3.080 9.376) 10.338 16.198 ( -2.584 2.584 5.494) 6.599 16.996 ( -0.659 0.659 -2.439) 2.611 17.159 ( -4.384 4.384 4.473) 7.645 17.320 ( 1.662 -1.662 -4.029) 4.665 17.359 ( 0.370 -0.370 -4.736) 4.765 18.186 ( -7.123 7.123 1.885) 10.248 18.896 ( -5.872 5.872 -19.798) 21.469 20.430 ( 1.824 -1.824 8.557) 8.937 20.841 ( -1.184 1.184 -3.718) 4.078 ======================= 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 3.36e-05 3.36e-05 7.40e-04 7.40e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.279 ( 8.431 -8.431 0.769) 11.947 4.236 ( 3.114 -3.114 29.557) 29.883 4.373 ( 10.516 -10.516 9.766) 17.791 4.506 ( -5.952 5.952 2.113) 8.678 4.513 ( 2.989 -2.989 3.413) 5.434 4.985 ( 6.209 -6.209 -17.168) 19.284 5.170 ( 3.707 -3.707 -3.938) 6.557 6.253 ( -1.774 1.774 4.575) 5.218 6.604 ( 1.147 -1.147 -6.883) 7.071 6.925 ( 3.567 -3.567 7.858) 9.338 8.082 ( -5.142 5.142 6.842) 9.985 8.386 ( 10.166 -10.166 -9.161) 17.048 9.040 ( -14.584 14.584 3.779) 20.968 9.353 ( -3.271 3.271 7.322) 8.661 9.401 ( -6.808 6.808 3.266) 10.167 9.728 ( -3.811 3.811 -5.483) 7.689 9.988 ( 6.984 -6.984 -2.455) 10.177 10.025 ( -7.254 7.254 -1.671) 10.394 10.074 ( 4.500 -4.500 -2.501) 6.838 10.364 ( -13.577 13.577 -5.423) 19.952 10.380 ( -7.847 7.847 -1.825) 11.247 10.790 ( -5.619 5.619 1.004) 8.009 11.043 ( 14.317 -14.317 -6.972) 21.414 11.066 ( 13.244 -13.244 -1.398) 18.782 11.643 ( 4.010 -4.010 2.140) 6.062 11.888 ( 2.735 -2.735 0.685) 3.928 13.252 ( 3.342 -3.342 15.988) 16.672 13.530 ( 15.157 -15.157 9.167) 23.314 14.360 ( -12.439 12.439 -7.093) 18.968 14.720 ( -6.900 6.900 -6.037) 11.474 15.162 ( 11.433 -11.433 14.570) 21.764 15.483 ( 9.221 -9.221 -7.771) 15.180 15.719 ( 4.452 -4.452 4.284) 7.616 16.272 ( 0.173 -0.173 2.014) 2.029 16.987 ( -0.890 0.890 -1.812) 2.206 17.251 ( 1.420 -1.420 -1.543) 2.533 17.310 ( -2.945 2.945 4.573) 6.185 17.328 ( -0.988 0.988 -1.623) 2.141 18.308 ( -2.682 2.682 -2.158) 4.363 18.936 ( -11.184 11.184 -6.903) 17.258 20.432 ( 4.305 -4.305 3.810) 7.182 20.841 ( -2.158 2.158 -2.744) 4.104 ======================= 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 3.36e-05 3.36e-05 7.40e-04 7.40e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.997 ( 14.809 -14.809 -0.000) 20.943 4.175 ( 22.589 -22.589 -0.000) 31.945 4.176 ( 8.084 -8.084 -0.000) 11.433 4.407 ( 2.954 -2.954 -0.000) 4.178 4.503 ( 2.117 -2.117 -0.000) 2.994 5.072 ( -15.059 15.059 0.000) 21.297 5.098 ( 0.244 -0.244 -0.000) 0.345 6.160 ( 12.377 -12.377 -0.000) 17.504 6.531 ( 1.269 -1.269 -0.000) 1.795 6.901 ( 1.660 -1.660 -0.000) 2.348 7.986 ( 10.971 -10.971 -0.000) 15.516 8.298 ( -5.169 5.169 0.000) 7.310 9.230 ( -1.929 1.929 0.000) 2.728 9.558 ( 19.107 -19.107 -0.000) 27.022 9.654 ( -11.005 11.005 0.000) 15.563 9.778 ( -19.279 19.279 0.000) 27.265 9.879 ( 9.964 -9.964 -0.000) 14.091 9.885 ( -12.591 12.591 0.000) 17.807 9.988 ( 5.671 -5.671 -0.000) 8.020 10.621 ( 3.469 -3.469 -0.000) 4.906 10.648 ( 13.200 -13.200 -0.000) 18.667 10.787 ( -5.044 5.044 0.000) 7.134 10.817 ( -20.085 20.085 0.000) 28.404 10.955 ( -6.248 6.248 0.000) 8.837 11.570 ( 2.994 -2.994 -0.000) 4.235 11.794 ( 5.337 -5.337 -0.000) 7.547 13.146 ( 19.964 -19.964 -0.000) 28.233 13.181 ( 8.702 -8.702 -0.000) 12.307 14.670 ( -14.427 14.427 0.000) 20.402 14.843 ( -4.981 4.981 0.000) 7.044 15.070 ( 8.243 -8.243 -0.000) 11.657 15.154 ( 8.778 -8.778 -0.000) 12.415 15.645 ( 3.230 -3.230 -0.000) 4.568 16.244 ( 2.880 -2.880 -0.000) 4.073 17.000 ( -1.083 1.083 0.000) 1.531 17.195 ( 2.651 -2.651 -0.000) 3.749 17.359 ( -2.196 2.196 0.000) 3.106 17.408 ( -3.222 3.222 0.000) 4.556 18.304 ( 0.973 -0.973 -0.000) 1.376 19.195 ( -12.001 12.001 0.000) 16.972 20.333 ( 5.112 -5.112 -0.000) 7.230 20.871 ( -1.508 1.508 0.000) 2.132 ======================= 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 3.36e-05 3.36e-05 7.40e-04 7.40e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.412 ( -0.000 0.000 11.140) 11.140 3.412 ( -0.000 0.000 11.140) 11.140 4.375 ( -0.000 0.000 11.119) 11.119 4.375 ( -0.000 0.000 11.119) 11.119 4.934 ( -0.000 0.000 15.944) 15.944 5.646 ( 0.000 -0.000 -12.962) 12.962 5.652 ( -0.000 0.000 32.355) 32.355 5.851 ( -0.000 0.000 12.691) 12.691 6.719 ( 0.000 -0.000 -7.286) 7.286 6.719 ( 0.000 -0.000 -7.286) 7.286 8.035 ( -0.000 0.000 2.339) 2.339 8.035 ( -0.000 0.000 2.339) 2.339 8.143 ( -0.000 0.000 28.594) 28.594 9.187 ( -0.000 0.000 4.915) 4.915 9.424 ( 0.000 -0.000 -20.006) 20.006 9.444 ( 0.000 -0.000 -5.953) 5.953 9.720 ( 0.000 -0.000 -16.915) 16.915 10.065 ( 0.000 -0.000 -24.683) 24.683 10.195 ( -0.000 0.000 10.909) 10.909 10.195 ( -0.000 0.000 10.909) 10.909 10.685 ( 0.000 -0.000 -10.779) 10.779 10.685 ( 0.000 -0.000 -10.779) 10.779 11.604 ( -0.000 0.000 6.414) 6.414 11.604 ( -0.000 0.000 6.414) 6.414 11.988 ( -0.000 0.000 0.780) 0.780 11.988 ( -0.000 0.000 0.780) 0.780 12.710 ( -0.000 0.000 36.018) 36.018 13.615 ( -0.000 0.000 25.811) 25.811 14.125 ( 0.000 -0.000 -20.646) 20.646 14.722 ( 0.000 -0.000 -19.639) 19.639 15.810 ( -0.000 0.000 11.792) 11.792 15.810 ( -0.000 0.000 11.792) 11.792 15.975 ( -0.000 0.000 12.805) 12.805 16.026 ( -0.000 0.000 10.521) 10.521 16.980 ( 0.000 -0.000 -2.352) 2.352 16.980 ( 0.000 -0.000 -2.352) 2.352 17.374 ( 0.000 -0.000 -6.301) 6.301 17.374 ( 0.000 -0.000 -6.301) 6.301 17.950 ( -0.000 0.000 5.037) 5.037 18.734 ( 0.000 -0.000 -24.643) 24.643 20.464 ( -0.000 0.000 10.414) 10.414 20.825 ( 0.000 -0.000 -3.529) 3.529 ======================= 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 3.36e-05 3.36e-05 7.40e-04 7.40e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.484 ( 1.516 -1.516 3.965) 4.507 3.657 ( -12.299 12.299 5.545) 18.256 4.479 ( 1.374 -1.374 9.385) 9.584 4.492 ( 0.332 -0.332 8.373) 8.386 5.031 ( 8.041 -8.041 14.051) 18.076 5.402 ( 5.520 -5.520 -12.774) 14.970 5.714 ( 16.364 -16.364 3.614) 23.423 6.018 ( -4.151 4.151 12.284) 13.615 6.637 ( 0.126 -0.126 -5.902) 5.905 6.845 ( -11.350 11.350 2.483) 16.242 7.931 ( 6.322 -6.322 4.497) 10.008 8.225 ( -12.613 12.613 2.449) 18.005 8.613 ( -5.591 5.591 20.464) 21.938 9.214 ( -4.777 4.777 -20.882) 21.948 9.290 ( -2.132 2.132 3.671) 4.750 9.448 ( -7.228 7.228 -3.851) 10.924 9.576 ( 0.173 -0.173 -5.035) 5.040 9.772 ( 1.001 -1.001 -16.771) 16.831 10.276 ( 2.919 -2.919 7.772) 8.800 10.319 ( -0.534 0.534 6.354) 6.399 10.527 ( 3.366 -3.366 -8.677) 9.897 10.586 ( -1.845 1.845 -7.141) 7.603 11.595 ( 6.740 -6.740 3.883) 10.292 11.596 ( 6.638 -6.638 2.962) 9.844 11.905 ( 5.683 -5.683 -0.000) 8.037 11.969 ( 1.018 -1.018 -0.179) 1.451 13.192 ( -4.305 4.305 32.200) 32.770 13.904 ( -4.905 4.905 -24.558) 25.518 13.917 ( 0.988 -0.988 23.450) 23.492 14.481 ( -1.140 1.140 -20.297) 20.361 15.758 ( 11.227 -11.227 9.892) 18.706 15.901 ( 2.278 -2.278 6.983) 7.690 15.976 ( 9.524 -9.524 3.756) 13.982 16.195 ( -3.375 3.375 4.953) 6.878 16.956 ( -0.350 0.350 -1.990) 2.051 17.052 ( -6.622 6.622 0.510) 9.378 17.305 ( 0.464 -0.464 -2.883) 2.957 17.312 ( 0.028 -0.028 -3.425) 3.426 18.103 ( -4.500 4.500 9.250) 11.228 18.506 ( -4.838 4.838 -21.242) 22.317 20.574 ( 0.996 -0.996 9.086) 9.195 20.769 ( -0.236 0.236 -5.728) 5.737 ======================= 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 3.36e-05 3.36e-05 7.40e-04 7.40e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.437 ( 4.350 -4.350 -0.000) 6.151 4.093 ( -19.660 19.660 0.000) 27.803 4.515 ( 1.499 -1.499 -0.000) 2.120 4.540 ( 0.265 -0.265 -0.000) 0.375 4.805 ( 16.120 -16.120 -0.000) 22.797 5.224 ( 3.187 -3.187 -0.000) 4.507 5.257 ( 20.079 -20.079 -0.000) 28.397 6.200 ( -4.904 4.904 0.000) 6.935 6.586 ( 0.839 -0.839 -0.000) 1.187 7.046 ( -0.561 0.561 0.000) 0.793 7.936 ( -5.472 5.472 0.000) 7.739 8.632 ( -18.822 18.822 0.000) 26.618 8.642 ( 10.573 -10.573 -0.000) 14.952 9.296 ( -7.838 7.838 0.000) 11.085 9.339 ( -1.443 1.443 0.000) 2.040 9.531 ( -0.982 0.982 0.000) 1.389 9.711 ( -14.557 14.557 0.000) 20.587 9.824 ( -13.798 13.798 0.000) 19.514 10.203 ( 7.862 -7.862 -0.000) 11.118 10.332 ( 1.282 -1.282 -0.000) 1.813 10.350 ( 6.197 -6.197 -0.000) 8.763 10.645 ( -5.681 5.681 0.000) 8.033 11.353 ( 13.572 -13.572 -0.000) 19.194 11.380 ( 12.216 -12.216 -0.000) 17.275 11.772 ( 5.444 -5.444 -0.000) 7.699 11.943 ( 1.449 -1.449 -0.000) 2.049 13.459 ( 2.951 -2.951 -0.000) 4.173 13.925 ( 11.575 -11.575 -0.000) 16.369 13.944 ( -14.637 14.637 0.000) 20.700 14.469 ( -8.941 8.941 0.000) 12.644 15.560 ( 11.497 -11.497 -0.000) 16.260 15.685 ( 13.068 -13.068 -0.000) 18.481 15.860 ( 4.392 -4.392 -0.000) 6.211 16.277 ( -1.208 1.208 0.000) 1.709 16.956 ( -0.696 0.696 0.000) 0.985 17.203 ( -4.063 4.063 0.000) 5.746 17.298 ( -0.511 0.511 0.000) 0.722 17.301 ( -1.099 1.099 0.000) 1.554 18.247 ( -1.865 1.865 0.000) 2.637 18.581 ( -12.598 12.598 0.000) 17.817 20.572 ( 4.348 -4.348 -0.000) 6.150 20.760 ( -2.581 2.581 0.000) 3.650 ======================= 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 3.36e-05 3.36e-05 7.40e-04 7.40e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.527 ( -0.000 0.000 0.000) 0.000 3.527 ( -0.000 0.000 0.000) 0.000 4.548 ( -0.000 0.000 0.000) 0.000 4.548 ( -0.000 0.000 0.000) 0.000 5.308 ( 0.000 -0.000 -15.130) 15.130 5.308 ( -0.000 0.000 15.130) 15.130 6.047 ( 0.000 -0.000 -0.873) 0.873 6.047 ( -0.000 0.000 0.873) 0.873 6.601 ( -0.000 0.000 0.000) 0.000 6.601 ( -0.000 0.000 0.000) 0.000 8.078 ( -0.000 0.000 0.000) 0.000 8.078 ( -0.000 0.000 0.000) 0.000 8.830 ( 0.000 -0.000 -28.116) 28.116 8.830 ( -0.000 0.000 28.116) 28.116 9.310 ( 0.000 -0.000 -5.344) 5.344 9.310 ( -0.000 0.000 5.344) 5.344 9.619 ( 0.000 -0.000 -9.269) 9.269 9.619 ( -0.000 0.000 9.269) 9.269 10.375 ( 0.000 -0.000 -0.000) 0.000 10.375 ( 0.000 -0.000 -0.000) 0.000 10.497 ( -0.000 0.000 0.000) 0.000 10.497 ( -0.000 0.000 0.000) 0.000 11.713 ( -0.000 0.000 0.000) 0.000 11.713 ( -0.000 0.000 0.000) 0.000 11.972 ( 0.000 -0.000 -0.000) 0.000 11.972 ( 0.000 -0.000 -0.000) 0.000 13.511 ( 0.000 -0.000 -30.230) 30.230 13.511 ( -0.000 0.000 30.230) 30.230 14.206 ( 0.000 -0.000 -23.370) 23.370 14.206 ( -0.000 0.000 23.370) 23.370 15.975 ( -0.000 0.000 0.000) 0.000 15.975 ( -0.000 0.000 0.000) 0.000 16.162 ( 0.000 -0.000 -0.818) 0.818 16.162 ( -0.000 0.000 0.818) 0.818 16.939 ( -0.000 0.000 0.000) 0.000 16.939 ( -0.000 0.000 0.000) 0.000 17.290 ( -0.000 0.000 0.000) 0.000 17.290 ( -0.000 0.000 0.000) 0.000 18.209 ( 0.000 -0.000 -17.420) 17.420 18.209 ( -0.000 0.000 17.420) 17.420 20.687 ( 0.000 -0.000 -7.845) 7.845 20.687 ( -0.000 0.000 7.845) 7.845 ======================= 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 3.36e-05 3.36e-05 7.40e-04 7.40e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.921 ( -0.000 -3.955 40.035) 40.230 2.343 ( -0.000 20.297 35.261) 40.685 3.645 ( -0.000 26.847 40.853) 48.885 4.035 ( -0.000 -2.444 10.049) 10.342 4.151 ( -0.000 5.475 4.215) 6.910 4.376 ( -0.000 12.416 12.229) 17.427 5.574 ( 0.000 -8.747 -10.337) 13.542 5.918 ( 0.000 -12.947 -6.867) 14.656 6.537 ( -0.000 -5.465 6.310) 8.348 6.716 ( -0.000 3.535 6.672) 7.550 7.231 ( -0.000 17.204 18.018) 24.912 8.427 ( -0.000 10.176 -7.557) 12.675 8.445 ( 0.000 8.852 -10.962) 14.089 9.119 ( -0.000 10.233 3.677) 10.873 9.299 ( -0.000 -6.176 10.691) 12.346 9.428 ( -0.000 1.763 17.189) 17.279 9.595 ( -0.000 7.441 18.954) 20.363 9.964 ( -0.000 11.284 -4.232) 12.051 10.633 ( -0.000 -1.732 6.804) 7.021 10.832 ( 0.000 -16.830 -16.379) 23.485 10.995 ( 0.000 -11.393 -13.997) 18.047 11.321 ( 0.000 -5.995 5.209) 7.942 11.384 ( -0.000 4.979 -2.684) 5.656 11.412 ( 0.000 -4.145 4.062) 5.804 11.510 ( 0.000 1.092 -7.485) 7.564 11.667 ( 0.000 -6.232 2.659) 6.776 11.830 ( -0.000 13.154 2.789) 13.447 12.467 ( -0.000 5.242 22.426) 23.030 14.731 ( 0.000 4.761 -7.323) 8.735 14.892 ( 0.000 -11.623 9.556) 15.047 15.099 ( -0.000 -8.267 8.389) 11.778 15.423 ( 0.000 -3.484 -8.870) 9.530 15.634 ( 0.000 -1.173 -0.892) 1.474 15.767 ( -0.000 12.374 8.033) 14.752 17.065 ( 0.000 -0.133 -1.406) 1.412 17.072 ( 0.000 0.588 -0.595) 0.836 17.581 ( 0.000 -3.588 -3.545) 5.044 17.628 ( 0.000 -1.700 -2.981) 3.432 17.948 ( -0.000 7.526 4.359) 8.697 19.804 ( 0.000 -1.033 -15.173) 15.208 20.004 ( -0.000 2.450 7.603) 7.988 20.817 ( -0.000 2.577 3.359) 4.234 ======================= 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 3.36e-05 3.36e-05 7.40e-04 7.40e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.398 ( -6.730 0.065 35.088) 35.727 2.930 ( 9.291 21.576 29.925) 38.044 3.977 ( 2.434 -0.661 4.828) 5.447 4.232 ( -1.915 7.980 7.834) 11.345 4.335 ( -4.087 0.238 6.538) 7.714 4.980 ( -7.271 30.028 36.163) 47.564 5.350 ( 1.847 -10.521 -5.051) 11.816 5.638 ( 5.865 -11.560 -7.496) 14.974 6.563 ( -2.052 -2.804 5.021) 6.106 6.830 ( -1.403 1.933 4.301) 4.920 7.611 ( -2.652 11.045 10.732) 15.627 8.438 ( -4.659 5.378 -6.561) 9.678 8.624 ( -7.998 18.452 1.493) 20.166 9.227 ( 6.906 4.175 4.529) 9.254 9.374 ( 0.265 -1.707 10.646) 10.785 9.649 ( -1.594 4.896 11.234) 12.357 9.872 ( 5.205 12.269 11.902) 17.868 10.162 ( -12.120 12.139 -1.507) 17.220 10.314 ( 12.008 -15.350 -16.687) 25.657 10.493 ( -4.941 -5.380 -20.666) 21.919 10.801 ( -8.938 -16.528 -7.854) 20.366 11.249 ( 5.577 -3.033 -2.223) 6.726 11.319 ( -0.414 -7.385 -3.640) 8.244 11.427 ( 3.993 -3.286 -3.771) 6.400 11.488 ( 0.859 0.805 8.819) 8.897 11.614 ( -0.610 -6.887 6.868) 9.746 12.150 ( -2.636 19.885 11.235) 22.990 12.794 ( 0.487 2.881 22.245) 22.436 14.598 ( 17.650 -0.685 2.075) 17.785 14.899 ( -0.551 -0.637 2.636) 2.767 15.108 ( -0.737 -5.772 -0.338) 5.829 15.320 ( -8.292 -7.081 -0.755) 10.930 15.602 ( 2.207 -1.260 0.355) 2.566 16.000 ( -2.631 7.991 6.923) 10.895 17.050 ( -0.819 -0.323 -1.351) 1.612 17.086 ( -0.056 1.683 0.775) 1.853 17.487 ( 0.611 -2.869 -4.596) 5.452 17.548 ( 2.183 -2.333 -3.867) 5.016 18.125 ( -5.050 7.954 4.018) 10.242 19.574 ( 4.324 -2.400 -14.357) 15.184 20.149 ( -3.526 2.757 6.107) 7.571 20.881 ( -1.807 1.635 1.088) 2.669 ======================= 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 3.36e-05 3.36e-05 7.40e-04 7.40e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.874 ( -6.408 0.601 28.166) 28.892 3.318 ( 16.103 16.133 20.505) 30.660 3.985 ( 7.078 -0.726 8.879) 11.378 4.365 ( 3.769 0.178 3.516) 5.157 4.390 ( 1.316 2.495 3.741) 4.685 5.191 ( -0.361 -6.167 -1.660) 6.396 5.364 ( 4.533 -7.727 -6.456) 11.042 5.811 ( -11.785 20.227 24.617) 33.971 6.643 ( -4.324 1.755 2.548) 5.317 6.869 ( -0.647 -1.582 -0.913) 1.938 7.807 ( -0.105 4.313 6.137) 7.502 8.511 ( -9.536 -0.095 -3.428) 10.133 8.995 ( -2.184 18.705 5.481) 19.613 9.232 ( 3.467 -1.034 6.043) 7.043 9.445 ( 10.207 2.729 10.856) 15.149 9.697 ( 6.677 -2.236 -10.939) 13.009 9.868 ( 4.753 -5.888 -1.782) 7.774 10.073 ( -0.037 5.327 3.671) 6.469 10.381 ( -13.419 5.147 -9.028) 16.973 10.483 ( -13.659 12.829 -4.049) 19.172 10.637 ( -9.346 -10.852 -3.671) 14.785 10.998 ( 2.989 -5.442 -18.307) 19.331 11.171 ( 6.686 -10.508 -6.418) 14.012 11.210 ( 4.011 -13.085 2.394) 13.894 11.574 ( -2.131 0.127 2.950) 3.641 11.715 ( -3.426 1.137 5.754) 6.793 12.565 ( 2.252 17.211 17.915) 24.945 13.001 ( 8.358 -2.733 19.216) 21.133 14.417 ( 19.684 -1.008 8.163) 21.334 14.922 ( -1.613 0.813 -1.652) 2.448 14.991 ( -1.476 -3.458 -7.335) 8.242 15.404 ( -6.591 -4.360 6.739) 10.385 15.561 ( 4.042 -0.857 1.167) 4.294 16.170 ( -2.420 4.142 3.717) 6.069 17.047 ( -1.841 -0.266 -1.206) 2.217 17.131 ( 0.479 2.096 2.948) 3.649 17.399 ( 0.480 -1.122 -4.467) 4.631 17.442 ( 2.031 -2.714 -3.760) 5.063 18.329 ( -7.478 6.012 2.132) 9.829 19.329 ( 3.541 -3.153 -11.506) 12.445 20.273 ( -2.161 1.810 3.723) 4.670 20.922 ( -2.633 0.743 -1.095) 2.947 ======================= 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 3.36e-05 3.36e-05 7.40e-04 7.40e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.128 ( 9.447 0.000 9.447) 13.360 3.416 ( 16.184 -0.000 16.184) 22.887 3.995 ( 10.089 0.000 10.089) 14.267 4.359 ( 6.465 -0.000 6.465) 9.142 4.404 ( 5.174 0.000 5.174) 7.317 5.176 ( -1.739 0.000 -1.739) 2.459 5.220 ( -2.393 0.000 -2.393) 3.384 6.181 ( -0.196 -0.000 -0.196) 0.276 6.732 ( -0.998 0.000 -0.998) 1.411 6.817 ( -1.613 -0.000 -1.613) 2.282 7.882 ( 6.941 0.000 6.941) 9.816 8.530 ( -6.037 0.000 -6.037) 8.537 9.140 ( 3.328 0.000 3.328) 4.707 9.287 ( 3.010 -0.000 3.010) 4.257 9.428 ( -2.276 0.000 -2.276) 3.218 9.552 ( 7.476 0.000 7.476) 10.573 9.786 ( 4.138 0.000 4.138) 5.852 10.150 ( -3.394 0.000 -3.394) 4.800 10.523 ( -8.663 -0.000 -8.663) 12.252 10.593 ( -7.982 0.000 -7.982) 11.289 10.755 ( -5.718 0.000 -5.718) 8.087 10.795 ( -8.333 0.000 -8.333) 11.785 10.866 ( -0.815 -0.000 -0.815) 1.153 11.112 ( 2.841 0.000 2.841) 4.017 11.608 ( -1.322 0.000 -1.322) 1.869 11.781 ( -0.121 -0.000 -0.121) 0.171 12.823 ( 11.090 -0.000 11.090) 15.683 13.004 ( 16.777 0.000 16.777) 23.726 14.334 ( 14.111 0.000 14.111) 19.956 14.925 ( -4.810 0.000 -4.810) 6.802 14.932 ( -3.193 0.000 -3.193) 4.515 15.479 ( 2.636 0.000 2.636) 3.727 15.521 ( 2.327 0.000 2.327) 3.291 16.233 ( -0.073 0.000 -0.073) 0.104 17.051 ( -1.723 0.000 -1.723) 2.436 17.169 ( 2.947 0.000 2.947) 4.168 17.358 ( -1.625 0.000 -1.625) 2.299 17.381 ( -1.754 0.000 -1.754) 2.481 18.439 ( -3.646 0.000 -3.646) 5.156 19.202 ( -3.548 0.000 -3.548) 5.018 20.321 ( 0.760 0.000 0.760) 1.074 20.936 ( -2.436 0.000 -2.436) 3.445 ======================= 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 3.36e-05 3.36e-05 7.40e-04 7.40e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.846 ( -0.000 -5.154 35.327) 35.701 3.115 ( -0.000 15.283 27.547) 31.502 4.040 ( -0.000 -3.029 6.176) 6.879 4.255 ( -0.000 6.398 5.398) 8.371 4.469 ( -0.000 -6.282 14.390) 15.701 5.024 ( -0.000 25.999 38.301) 46.292 5.476 ( 0.000 -11.024 1.902) 11.187 5.731 ( 0.000 -12.624 -8.815) 15.397 6.710 ( -0.000 -5.894 6.742) 8.955 6.837 ( -0.000 2.157 2.279) 3.138 7.596 ( -0.000 7.006 11.184) 13.197 8.217 ( -0.000 9.578 -6.643) 11.656 8.360 ( -0.000 22.789 4.503) 23.229 9.213 ( -0.000 10.699 4.163) 11.481 9.520 ( 0.000 -6.959 4.838) 8.475 9.734 ( -0.000 2.987 2.449) 3.863 9.937 ( -0.000 7.998 4.066) 8.972 9.939 ( -0.000 6.079 12.145) 13.581 10.217 ( 0.000 -5.438 -26.547) 27.098 10.424 ( 0.000 -14.296 -16.093) 21.525 10.813 ( 0.000 -11.999 -8.837) 14.902 11.078 ( 0.000 3.285 -18.172) 18.466 11.451 ( 0.000 -3.034 0.214) 3.042 11.471 ( -0.000 -2.231 3.666) 4.291 11.690 ( -0.000 -9.438 12.266) 15.477 11.782 ( 0.000 -8.828 5.159) 10.225 12.122 ( -0.000 16.746 25.152) 30.217 13.043 ( -0.000 3.353 25.107) 25.330 14.552 ( 0.000 5.375 -9.415) 10.841 15.087 ( 0.000 -4.019 -12.829) 13.444 15.185 ( -0.000 -14.200 14.253) 20.119 15.413 ( -0.000 -7.134 11.424) 13.469 15.667 ( -0.000 -2.661 4.826) 5.511 15.969 ( -0.000 9.577 8.621) 12.886 17.027 ( 0.000 -0.084 -1.707) 1.709 17.066 ( -0.000 2.785 0.350) 2.806 17.466 ( 0.000 -3.662 -6.042) 7.065 17.530 ( 0.000 -0.745 -5.119) 5.173 18.024 ( -0.000 8.803 2.023) 9.033 19.362 ( 0.000 2.803 -21.456) 21.638 20.215 ( -0.000 0.624 9.793) 9.813 20.865 ( -0.000 0.884 0.352) 0.952 ======================= 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 3.36e-05 3.36e-05 7.40e-04 7.40e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.214 ( -0.467 -1.836 29.248) 29.309 3.544 ( 6.878 13.671 21.112) 26.075 4.126 ( -4.858 0.365 7.208) 8.699 4.382 ( 4.398 6.978 7.576) 11.200 4.520 ( 3.235 -6.502 9.244) 11.756 5.312 ( 2.900 -13.010 -0.345) 13.334 5.448 ( 4.827 -11.477 -7.875) 14.732 5.733 ( -10.714 15.412 21.184) 28.304 6.746 ( 3.093 -1.364 11.287) 11.782 6.861 ( 2.906 2.614 -1.163) 4.078 7.773 ( -5.269 4.343 5.140) 8.546 8.321 ( -11.568 3.759 -2.614) 12.441 8.794 ( 0.956 27.765 10.310) 29.633 9.335 ( 6.599 6.309 3.993) 9.964 9.605 ( -10.074 -2.254 6.986) 12.464 9.649 ( 10.662 -1.684 -15.615) 18.983 9.894 ( 4.444 0.994 -3.009) 5.458 9.995 ( -12.710 -0.117 -15.580) 20.107 10.103 ( 0.896 5.953 -0.373) 6.031 10.271 ( 0.356 5.577 5.855) 8.094 10.607 ( -7.001 -12.717 -7.457) 16.320 10.835 ( 0.720 -3.259 -19.326) 19.612 11.325 ( 5.986 -10.636 -2.186) 12.399 11.422 ( 3.056 -8.929 -1.058) 9.497 11.658 ( 5.319 -4.402 5.903) 9.084 11.783 ( -4.261 -6.377 6.278) 9.911 12.659 ( -0.556 14.879 28.313) 31.990 13.349 ( 3.823 0.308 23.546) 23.856 14.484 ( 0.578 5.513 -12.029) 13.245 14.882 ( -1.339 -2.979 -13.807) 14.188 15.122 ( 11.723 -9.645 13.963) 20.626 15.519 ( -5.820 -7.637 12.125) 15.466 15.668 ( 3.473 -4.164 4.624) 7.127 16.144 ( -1.721 4.174 4.504) 6.377 17.014 ( -1.009 0.024 -1.384) 1.713 17.138 ( -0.496 4.268 3.935) 5.826 17.355 ( -0.187 -2.102 -6.285) 6.629 17.446 ( 2.776 -0.619 -4.232) 5.099 18.185 ( -5.271 8.118 1.544) 9.802 19.146 ( -1.430 2.549 -20.459) 20.667 20.332 ( 0.629 0.205 8.782) 8.807 20.869 ( -1.415 0.450 -2.290) 2.729 ======================= 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 3.36e-05 3.36e-05 7.40e-04 7.40e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.386 ( 14.940 3.100 8.897) 17.663 3.808 ( 2.945 -4.694 25.802) 26.390 4.289 ( 7.896 -0.385 14.240) 16.287 4.465 ( 0.315 1.039 2.927) 3.122 4.521 ( 5.028 3.069 6.819) 9.011 5.128 ( 1.926 -5.493 -6.212) 8.513 5.180 ( 0.019 -7.939 -7.923) 11.216 6.093 ( -11.807 0.987 0.076) 11.848 6.804 ( 9.060 2.466 1.271) 9.475 6.854 ( 5.974 2.265 10.154) 11.997 7.975 ( -4.690 3.485 7.163) 9.244 8.392 ( -7.355 -5.669 -7.812) 12.135 9.113 ( 2.323 16.216 3.991) 16.861 9.340 ( 2.039 -1.472 -2.306) 3.412 9.393 ( 2.678 2.439 1.040) 3.769 9.738 ( 1.397 -2.210 9.452) 9.807 9.864 ( -1.216 3.494 -0.537) 3.738 10.108 ( -7.160 4.375 -1.753) 8.572 10.215 ( -4.485 2.934 -5.882) 7.957 10.316 ( -8.414 0.537 -14.216) 16.528 10.479 ( -7.048 6.497 -6.095) 11.359 10.705 ( -7.114 -3.438 -2.699) 8.349 11.027 ( 9.003 -14.906 -2.695) 17.622 11.211 ( 8.963 -4.877 -3.661) 10.841 11.635 ( 4.072 -0.428 2.742) 4.928 11.819 ( -1.981 -4.456 3.047) 5.750 13.075 ( 5.546 5.173 21.219) 22.534 13.456 ( 15.958 -4.762 17.478) 24.142 14.430 ( -5.760 4.087 -8.441) 11.006 14.769 ( -6.930 0.440 -9.718) 11.944 15.044 ( 12.474 -5.177 12.716) 18.550 15.577 ( 7.680 -2.795 -1.724) 8.352 15.613 ( -0.516 -4.876 8.815) 10.087 16.223 ( -2.463 0.042 0.792) 2.587 17.013 ( -0.670 0.434 -1.335) 1.555 17.240 ( 0.894 0.255 4.189) 4.290 17.300 ( -1.903 2.901 -1.926) 3.969 17.362 ( 2.117 -1.049 -2.409) 3.374 18.332 ( -4.380 3.761 -1.259) 5.909 19.018 ( -7.913 3.144 -12.870) 15.432 20.393 ( 3.698 -0.900 5.780) 6.921 20.864 ( -2.906 0.516 -3.522) 4.595 ======================= 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 3.36e-05 3.36e-05 7.40e-04 7.40e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.179 ( 26.921 -0.380 -0.865) 26.937 3.920 ( 8.375 -16.682 21.253) 28.287 4.212 ( 13.681 -5.135 3.072) 14.932 4.448 ( 3.490 -3.188 -1.903) 5.095 4.528 ( 7.970 -1.746 4.986) 9.562 5.108 ( -1.481 2.036 -1.608) 2.987 5.139 ( -9.776 12.977 -4.327) 16.814 6.068 ( 0.446 -11.867 -4.893) 12.844 6.704 ( 14.370 3.394 -0.133) 14.766 6.896 ( 3.589 -0.280 4.551) 5.803 7.948 ( 6.081 -10.421 -0.812) 12.092 8.327 ( -5.939 2.331 -8.052) 10.273 9.283 ( 4.049 5.525 5.893) 9.036 9.352 ( 3.756 -10.508 9.984) 14.973 9.542 ( -15.999 3.962 6.008) 17.543 9.731 ( 2.836 -10.389 3.779) 11.413 9.852 ( 1.627 0.072 -8.030) 8.193 10.067 ( 3.111 -3.945 -7.258) 8.827 10.079 ( -4.778 17.203 -3.908) 18.277 10.515 ( -3.503 -19.339 -6.935) 20.841 10.571 ( -10.024 -5.743 -2.937) 11.920 10.648 ( -10.794 8.314 -3.233) 14.003 10.964 ( -4.332 16.329 3.302) 17.213 11.137 ( 5.845 12.121 -0.147) 13.457 11.603 ( 5.059 1.057 0.674) 5.212 11.780 ( 2.342 -4.908 -0.189) 5.441 13.034 ( 16.384 -15.362 5.253) 23.065 13.343 ( 22.316 -0.394 8.977) 24.057 14.560 ( -14.076 1.975 2.023) 14.358 14.808 ( -9.162 2.109 -3.561) 10.053 15.015 ( 11.623 -0.359 11.760) 16.539 15.380 ( 11.954 1.724 -9.368) 15.284 15.632 ( 2.659 -1.569 3.547) 4.703 16.223 ( 0.233 -2.907 -0.321) 2.934 17.009 ( -0.692 0.561 -1.251) 1.535 17.208 ( 3.974 -1.811 0.127) 4.369 17.341 ( -3.492 -0.182 -0.739) 3.574 17.397 ( -2.389 3.382 2.972) 5.097 18.319 ( 0.198 -2.552 -4.355) 5.051 19.131 ( -15.744 4.438 -1.982) 16.477 20.356 ( 6.601 -1.974 1.519) 7.055 20.871 ( -2.814 0.455 -2.154) 3.573 ======================= 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 3.36e-05 3.36e-05 7.40e-04 7.40e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.787 ( 32.496 -2.347 -0.000) 32.581 3.596 ( 23.850 -23.588 -0.000) 33.544 4.056 ( 4.620 -2.834 -0.000) 5.420 4.365 ( 7.419 0.899 -0.000) 7.473 4.421 ( 5.775 -6.002 -0.000) 8.329 5.195 ( -1.898 9.414 0.000) 9.604 5.416 ( -9.415 13.591 0.000) 16.533 5.660 ( 24.164 -25.526 -0.000) 35.149 6.590 ( 9.512 3.831 -0.000) 10.254 6.881 ( 2.083 -1.114 -0.000) 2.362 7.771 ( 3.486 -7.545 -0.000) 8.311 8.356 ( -6.221 -1.106 0.000) 6.319 8.988 ( 14.053 -26.981 -0.000) 30.421 9.333 ( 6.851 6.885 0.000) 9.713 9.529 ( 4.030 -14.679 -0.000) 15.222 9.863 ( 10.160 -6.378 -0.000) 11.996 9.964 ( -15.199 10.988 0.000) 18.755 10.034 ( -24.973 8.141 0.000) 26.267 10.249 ( -1.183 -16.037 -0.000) 16.081 10.294 ( 11.747 -11.322 -0.000) 16.315 10.408 ( -7.867 21.649 0.000) 23.034 11.019 ( -21.416 8.114 0.000) 22.902 11.241 ( 6.279 14.247 0.000) 15.569 11.290 ( -8.452 13.557 0.000) 15.976 11.574 ( 5.206 4.777 -0.000) 7.066 11.651 ( 7.741 -4.931 -0.000) 9.178 12.600 ( 19.125 -22.140 -0.000) 29.256 13.106 ( 22.894 -1.955 -0.000) 22.977 14.720 ( -10.917 -7.594 0.000) 13.299 14.964 ( -10.736 6.259 0.000) 12.428 14.984 ( 11.386 2.013 -0.000) 11.563 15.197 ( 12.386 9.323 -0.000) 15.503 15.617 ( 2.214 0.911 -0.000) 2.394 16.140 ( 4.665 -5.429 -0.000) 7.158 17.021 ( -1.425 0.525 0.000) 1.518 17.135 ( 2.981 -2.629 -0.000) 3.975 17.403 ( -4.980 1.807 0.000) 5.298 17.488 ( -3.490 2.811 0.000) 4.482 18.218 ( 2.234 -6.386 -0.000) 6.766 19.375 ( -17.236 2.924 0.000) 17.482 20.246 ( 7.712 -2.267 -0.000) 8.038 20.883 ( -0.948 -0.341 0.000) 1.007 ======================= 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 3.36e-05 3.36e-05 7.40e-04 7.40e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.495 ( -0.000 5.737 16.508) 17.477 3.573 ( -0.000 12.814 10.239) 16.402 4.243 ( -0.000 -8.302 12.688) 15.163 4.448 ( -0.000 5.628 9.626) 11.151 4.801 ( -0.000 -9.629 14.167) 17.129 5.452 ( 0.000 -14.319 -10.775) 17.920 5.641 ( 0.000 -14.190 5.979) 15.399 5.727 ( -0.000 5.334 15.389) 16.287 6.829 ( -0.000 7.763 4.134) 8.795 6.835 ( -0.000 6.964 -0.418) 6.977 7.831 ( -0.000 -4.943 10.466) 11.574 8.139 ( -0.000 6.078 -1.216) 6.199 8.623 ( -0.000 26.527 15.092) 30.520 9.311 ( -0.000 9.207 3.506) 9.852 9.516 ( -0.000 4.538 -3.106) 5.500 9.519 ( 0.000 8.558 -16.356) 18.460 9.666 ( 0.000 -4.275 -15.872) 16.438 9.938 ( 0.000 -7.554 -16.046) 17.736 10.127 ( -0.000 -3.567 9.030) 9.710 10.290 ( -0.000 5.956 6.061) 8.497 10.618 ( 0.000 -6.684 -6.507) 9.328 10.665 ( 0.000 -2.309 -13.982) 14.171 11.494 ( 0.000 -9.682 2.848) 10.092 11.507 ( 0.000 -6.420 1.171) 6.526 11.869 ( 0.000 -8.068 2.079) 8.332 11.882 ( 0.000 -7.254 3.838) 8.207 12.868 ( -0.000 11.181 33.257) 35.086 13.645 ( -0.000 1.923 24.876) 24.950 14.208 ( 0.000 5.945 -19.816) 20.688 14.705 ( 0.000 -1.412 -18.468) 18.522 15.536 ( 0.000 -14.289 13.977) 19.988 15.716 ( -0.000 -7.150 11.025) 13.140 15.853 ( -0.000 -7.920 9.556) 12.412 16.137 ( -0.000 3.159 3.964) 5.069 16.994 ( -0.000 0.858 -0.505) 0.996 17.094 ( -0.000 7.655 1.210) 7.750 17.312 ( 0.000 -3.609 -5.463) 6.548 17.402 ( 0.000 1.797 -5.011) 5.323 18.079 ( -0.000 8.575 4.175) 9.538 18.811 ( 0.000 5.229 -23.563) 24.136 20.457 ( -0.000 -0.482 10.095) 10.106 20.823 ( 0.000 -0.182 -3.992) 3.996 ======================= 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 3.36e-05 3.36e-05 7.40e-04 7.40e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.581 ( 16.217 8.729 4.225) 18.895 4.012 ( -17.326 14.699 11.973) 25.683 4.328 ( -3.176 -7.416 12.985) 15.287 4.560 ( 2.382 2.950 1.048) 3.934 4.754 ( 11.796 -12.117 9.036) 19.174 5.172 ( -3.440 -11.610 -8.471) 14.778 5.350 ( 19.230 -13.277 -1.450) 23.413 5.926 ( -19.059 -6.005 -0.824) 20.000 6.859 ( 13.873 12.601 1.966) 18.845 7.046 ( 2.682 5.115 8.608) 10.366 7.914 ( -3.440 3.151 5.605) 7.292 8.267 ( -17.646 -5.891 -2.687) 18.797 9.010 ( 11.087 21.549 6.399) 25.064 9.337 ( 3.189 3.441 -3.103) 5.625 9.418 ( 6.790 6.009 0.676) 9.092 9.640 ( -8.621 7.209 -10.211) 15.184 9.703 ( -11.723 10.587 -2.029) 15.926 9.761 ( -14.071 1.526 -5.672) 15.247 10.157 ( 2.755 -2.993 3.214) 5.184 10.334 ( 0.010 -1.275 -4.757) 4.925 10.412 ( 8.702 -6.089 -1.678) 10.753 10.613 ( -7.581 -0.220 -1.277) 7.691 11.306 ( 6.560 -16.077 0.610) 17.375 11.353 ( 6.817 -10.442 -3.063) 12.841 11.763 ( 5.470 -4.775 2.500) 7.679 11.881 ( -3.162 -5.214 1.769) 6.349 13.344 ( 3.844 6.719 25.944) 27.074 13.877 ( 11.038 -2.092 18.519) 21.661 14.076 ( -8.757 7.507 -19.809) 22.923 14.519 ( -7.697 1.496 -14.932) 16.865 15.462 ( 10.796 -10.691 12.291) 19.543 15.690 ( 2.591 -8.932 -1.588) 9.435 15.823 ( 6.771 -6.155 8.172) 12.268 16.184 ( -6.870 -2.614 -1.000) 7.418 17.005 ( 2.480 1.918 0.848) 3.248 17.193 ( -4.217 2.574 -4.096) 6.418 17.280 ( -0.377 2.126 4.574) 5.058 17.365 ( 2.440 2.286 -2.650) 4.266 18.255 ( -0.739 6.358 5.354) 8.345 18.668 ( -8.556 6.791 -16.784) 20.026 20.540 ( 3.769 -1.471 7.591) 8.602 20.774 ( -2.709 0.142 -5.011) 5.698 ======================= 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 3.36e-05 3.36e-05 7.40e-04 7.40e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.452 ( 22.335 4.647 -0.000) 22.813 4.376 ( 3.839 -11.634 -0.000) 12.251 4.406 ( 0.101 -13.551 -0.000) 13.551 4.528 ( -15.242 13.396 0.000) 20.293 4.535 ( 11.498 -3.017 -0.000) 11.887 4.972 ( 18.657 0.104 -0.000) 18.657 5.082 ( -3.597 -4.858 -0.000) 6.044 6.044 ( -16.602 -8.955 0.000) 18.863 6.829 ( 18.305 11.479 -0.000) 21.607 7.026 ( 9.195 -1.239 -0.000) 9.278 8.116 ( -9.740 6.856 0.000) 11.911 8.192 ( 0.127 -17.946 -0.000) 17.946 9.171 ( -0.836 16.384 0.000) 16.405 9.429 ( -0.866 3.342 0.000) 3.453 9.463 ( -3.999 7.025 0.000) 8.084 9.679 ( -5.513 6.575 0.000) 8.580 9.864 ( -7.292 -8.034 -0.000) 10.850 9.971 ( 12.492 -4.636 -0.000) 13.325 10.139 ( -27.251 11.518 0.000) 29.585 10.246 ( 10.664 -4.779 -0.000) 11.685 10.436 ( -10.138 14.369 0.000) 17.586 10.639 ( -6.531 -12.713 -0.000) 14.292 11.054 ( 11.240 -11.398 -0.000) 16.008 11.113 ( 10.088 1.759 -0.000) 10.240 11.677 ( 5.198 -1.824 -0.000) 5.509 11.854 ( -0.548 -5.050 -0.000) 5.080 13.386 ( 13.162 -5.869 -0.000) 14.411 13.715 ( 22.832 -4.577 -0.000) 23.287 14.249 ( -19.425 9.440 0.000) 21.597 14.617 ( -13.312 3.154 0.000) 13.681 15.324 ( 11.655 -6.729 -0.000) 13.458 15.461 ( 13.223 -3.438 -0.000) 13.662 15.739 ( 4.419 -4.687 -0.000) 6.442 16.225 ( -5.734 -3.276 0.000) 6.604 16.997 ( 1.842 1.313 -0.000) 2.262 17.223 ( -2.921 -0.021 0.000) 2.921 17.332 ( 2.009 0.108 -0.000) 2.012 17.365 ( -0.164 3.517 0.000) 3.521 18.309 ( 1.282 1.365 0.000) 1.873 18.834 ( -17.018 7.428 0.000) 18.569 20.485 ( 7.299 -2.593 -0.000) 7.746 20.801 ( -4.464 1.001 0.000) 4.575 ======================= 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 3.36e-05 3.36e-05 7.40e-04 7.40e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.670 ( -0.000 11.378 -0.148) 11.379 3.670 ( 0.000 11.378 0.148) 11.379 4.531 ( 0.000 -2.054 -6.001) 6.343 4.531 ( -0.000 -2.054 6.001) 6.343 5.142 ( -0.000 -12.090 -13.723) 18.289 5.142 ( 0.000 -12.090 13.723) 18.289 5.785 ( -0.000 -14.108 -2.889) 14.400 5.785 ( 0.000 -14.108 2.889) 14.400 6.874 ( -0.000 15.336 -0.613) 15.349 6.874 ( 0.000 15.336 0.613) 15.349 8.061 ( -0.000 -1.931 -5.198) 5.545 8.061 ( 0.000 -1.931 5.198) 5.545 9.038 ( 0.000 15.641 -19.050) 24.649 9.038 ( -0.000 15.641 19.050) 24.649 9.426 ( -0.000 9.203 -3.187) 9.739 9.426 ( 0.000 9.203 3.187) 9.739 9.582 ( 0.000 -2.474 -8.495) 8.848 9.582 ( -0.000 -2.474 8.495) 8.848 10.314 ( 0.000 -5.323 -5.906) 7.950 10.314 ( 0.000 -5.323 5.906) 7.950 10.511 ( -0.000 1.139 -1.273) 1.708 10.511 ( 0.000 1.139 1.273) 1.708 11.535 ( 0.000 -13.337 -0.188) 13.339 11.535 ( 0.000 -13.337 0.188) 13.339 11.903 ( -0.000 -4.878 -0.539) 4.908 11.903 ( 0.000 -4.878 0.539) 4.908 13.620 ( 0.000 7.534 -28.533) 29.511 13.620 ( -0.000 7.534 28.533) 29.511 14.214 ( 0.000 0.555 -22.074) 22.081 14.214 ( -0.000 0.555 22.074) 22.081 15.786 ( 0.000 -12.051 -4.974) 13.038 15.786 ( 0.000 -12.051 4.974) 13.038 16.091 ( -0.000 -5.191 -6.881) 8.619 16.091 ( 0.000 -5.191 6.881) 8.619 17.040 ( -0.000 5.010 -3.715) 6.237 17.040 ( 0.000 5.010 3.715) 6.237 17.302 ( 0.000 1.967 -3.343) 3.879 17.302 ( -0.000 1.967 3.343) 3.879 18.312 ( 0.000 7.097 -16.041) 17.541 18.312 ( -0.000 7.097 16.041) 17.541 20.678 ( 0.000 -0.687 -7.852) 7.881 20.678 ( -0.000 -0.687 7.852) 7.882 ======================= 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 3.36e-05 3.36e-05 7.40e-04 7.40e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.568 ( -0.000 -2.100 30.563) 30.635 3.974 ( -0.000 19.373 7.316) 20.708 4.155 ( -0.000 3.764 3.737) 5.305 4.581 ( -0.000 -6.607 11.125) 12.939 4.598 ( -0.000 5.190 5.134) 7.300 5.115 ( -0.000 -10.859 -8.670) 13.895 5.261 ( -0.000 -16.263 1.803) 16.363 5.868 ( -0.000 6.249 -6.232) 8.825 6.968 ( -0.000 0.988 18.447) 18.474 6.971 ( -0.000 3.906 7.054) 8.063 7.858 ( -0.000 8.079 3.953) 8.994 8.212 ( 0.000 -0.726 -7.011) 7.049 9.253 ( -0.000 21.869 6.167) 22.722 9.496 ( 0.000 -7.904 4.463) 9.077 9.567 ( 0.000 -1.535 -7.714) 7.865 9.570 ( 0.000 10.826 -2.079) 11.024 9.644 ( 0.000 -3.851 -8.314) 9.163 9.946 ( 0.000 13.086 -6.674) 14.690 10.199 ( 0.000 6.816 -1.971) 7.095 10.339 ( -0.000 -11.150 2.729) 11.479 10.402 ( 0.000 -1.544 -9.581) 9.704 10.584 ( 0.000 -1.094 -5.407) 5.517 11.148 ( 0.000 -16.730 -1.614) 16.807 11.317 ( 0.000 -10.066 -1.099) 10.126 11.706 ( -0.000 -4.364 5.147) 6.748 11.770 ( -0.000 0.088 3.005) 3.006 13.158 ( -0.000 11.916 26.006) 28.606 13.677 ( 0.000 0.592 24.059) 24.066 14.334 ( 0.000 2.525 -20.485) 20.640 14.661 ( 0.000 -1.837 -15.226) 15.337 15.292 ( 0.000 -4.689 13.222) 14.029 15.526 ( 0.000 -7.213 11.857) 13.878 15.706 ( -0.000 -2.801 5.533) 6.201 16.173 ( 0.000 1.081 -3.155) 3.335 17.008 ( 0.000 0.216 1.220) 1.239 17.238 ( 0.000 -0.499 1.616) 1.691 17.271 ( 0.000 4.181 -2.161) 4.706 17.422 ( 0.000 -0.713 -1.845) 1.978 18.262 ( 0.000 5.422 3.146) 6.269 18.907 ( 0.000 1.302 -20.781) 20.822 20.452 ( 0.000 0.345 9.120) 9.127 20.816 ( 0.000 -0.391 -4.706) 4.722 ======================= 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 3.36e-05 3.36e-05 7.40e-04 7.40e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.774 ( 16.334 0.000 16.334) 23.100 4.050 ( 10.168 -0.000 10.168) 14.379 4.434 ( -4.389 -0.000 -4.389) 6.208 4.495 ( -4.226 0.000 -4.226) 5.977 4.613 ( 5.311 0.000 5.311) 7.511 4.996 ( -6.206 0.000 -6.206) 8.777 5.160 ( 11.435 0.000 11.435) 16.172 5.850 ( -12.825 -0.000 -12.825) 18.137 7.050 ( 10.431 -0.000 10.431) 14.752 7.091 ( 9.378 -0.000 9.378) 13.263 7.996 ( -1.842 -0.000 -1.842) 2.604 8.136 ( -9.126 0.000 -9.126) 12.907 9.337 ( 5.552 0.000 5.552) 7.852 9.374 ( 4.269 -0.000 4.269) 6.037 9.485 ( 5.628 0.000 5.628) 7.959 9.676 ( -5.855 -0.000 -5.855) 8.281 9.847 ( -14.269 0.000 -14.269) 20.179 9.918 ( -11.006 -0.000 -11.006) 15.565 10.112 ( 7.351 0.000 7.351) 10.396 10.258 ( 2.378 -0.000 2.378) 3.363 10.479 ( -5.427 0.000 -5.427) 7.676 10.484 ( -4.605 -0.000 -4.605) 6.512 11.044 ( 5.716 -0.000 5.716) 8.084 11.213 ( -0.164 0.000 -0.164) 0.231 11.711 ( 3.061 0.000 3.061) 4.329 11.795 ( -0.223 -0.000 -0.223) 0.315 13.438 ( 14.694 -0.000 14.694) 20.781 13.844 ( 16.859 0.000 16.859) 23.842 14.180 ( -14.492 0.000 -14.492) 20.495 14.537 ( -11.480 0.000 -11.480) 16.235 15.327 ( 11.604 0.000 11.604) 16.411 15.578 ( -0.766 0.000 -0.766) 1.084 15.730 ( 8.005 0.000 8.005) 11.321 16.143 ( -5.809 0.000 -5.809) 8.215 17.026 ( 1.969 0.000 1.969) 2.785 17.199 ( -3.680 0.000 -3.680) 5.204 17.354 ( 1.512 0.000 1.512) 2.139 17.381 ( 1.994 -0.000 1.994) 2.820 18.340 ( 2.352 0.000 2.352) 3.326 18.759 ( -12.461 0.000 -12.461) 17.623 20.520 ( 5.988 0.000 5.988) 8.468 20.775 ( -4.331 0.000 -4.331) 6.125 ======================= 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 3.36e-05 3.36e-05 7.40e-04 7.40e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.017 ( -0.000 15.868 -1.846) 15.975 4.017 ( 0.000 15.868 1.846) 15.975 4.399 ( 0.000 -9.870 -17.835) 20.383 4.399 ( -0.000 -9.870 17.835) 20.383 4.866 ( -0.000 -7.704 -10.913) 13.359 4.866 ( 0.000 -7.704 10.913) 13.359 5.540 ( -0.000 -5.360 -15.714) 16.603 5.540 ( 0.000 -5.360 15.714) 16.603 7.168 ( -0.000 7.495 -4.217) 8.600 7.168 ( 0.000 7.495 4.217) 8.600 7.996 ( 0.000 -2.447 -9.100) 9.423 7.996 ( -0.000 -2.447 9.100) 9.423 9.429 ( -0.000 13.341 -10.040) 16.697 9.429 ( -0.000 13.341 10.040) 16.697 9.513 ( -0.000 -0.712 -1.517) 1.676 9.513 ( 0.000 -0.712 1.517) 1.676 9.672 ( -0.000 4.177 -8.248) 9.245 9.672 ( 0.000 4.177 8.248) 9.245 10.219 ( -0.000 2.177 -2.884) 3.613 10.219 ( 0.000 2.177 2.884) 3.613 10.473 ( -0.000 -6.342 -6.252) 8.906 10.473 ( 0.000 -6.342 6.252) 8.906 11.220 ( 0.000 -9.000 -5.516) 10.556 11.220 ( 0.000 -9.000 5.516) 10.556 11.791 ( -0.000 -3.245 -1.106) 3.428 11.791 ( 0.000 -3.245 1.106) 3.428 13.781 ( -0.000 4.269 -24.500) 24.870 13.781 ( 0.000 4.269 24.500) 24.870 14.224 ( -0.000 0.155 -20.164) 20.165 14.224 ( 0.000 0.155 20.164) 20.165 15.553 ( -0.000 -5.623 -6.913) 8.911 15.553 ( 0.000 -5.623 6.913) 8.911 15.972 ( -0.000 -3.408 -11.893) 12.372 15.972 ( 0.000 -3.408 11.893) 12.372 17.099 ( -0.000 0.622 -5.644) 5.678 17.099 ( 0.000 0.622 5.644) 5.678 17.375 ( 0.000 2.538 -3.174) 4.064 17.375 ( -0.000 2.538 3.174) 4.064 18.461 ( -0.000 3.915 -13.949) 14.488 18.461 ( 0.000 3.915 13.949) 14.488 20.662 ( -0.000 -0.459 -7.670) 7.684 20.662 ( 0.000 -0.459 7.670) 7.684 =================== 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 3/42000 10.0 3732.954 3732.954 3732.954 0.000 -0.000 -0.000 3/42000 20.0 2853.844 2853.844 2853.844 0.000 -0.000 -0.000 3/42000 30.0 1448.135 1448.135 1448.135 0.000 -0.000 -0.000 3/42000 40.0 829.699 829.699 829.699 0.000 -0.000 -0.000 3/42000 50.0 519.246 519.246 519.246 0.000 -0.000 -0.000 3/42000 60.0 347.765 347.765 347.765 0.000 -0.000 -0.000 3/42000 70.0 245.053 245.053 245.053 0.000 -0.000 -0.000 3/42000 80.0 180.285 180.285 180.285 0.000 -0.000 -0.000 3/42000 90.0 137.794 137.794 137.794 0.000 -0.000 -0.000 3/42000 100.0 108.895 108.895 108.895 0.000 -0.000 -0.000 3/42000 110.0 88.565 88.565 88.565 0.000 -0.000 -0.000 3/42000 120.0 73.813 73.813 73.813 0.000 -0.000 -0.000 3/42000 130.0 62.803 62.803 62.803 0.000 -0.000 -0.000 3/42000 140.0 54.378 54.378 54.378 0.000 -0.000 -0.000 3/42000 150.0 47.785 47.785 47.785 0.000 -0.000 -0.000 3/42000 160.0 42.523 42.523 42.523 0.000 -0.000 -0.000 3/42000 170.0 38.250 38.250 38.250 0.000 -0.000 -0.000 3/42000 180.0 34.725 34.725 34.725 0.000 -0.000 -0.000 3/42000 190.0 31.778 31.778 31.778 0.000 -0.000 -0.000 3/42000 200.0 29.283 29.283 29.283 0.000 -0.000 -0.000 3/42000 210.0 27.148 27.148 27.148 0.000 -0.000 -0.000 3/42000 220.0 25.303 25.303 25.303 0.000 -0.000 -0.000 3/42000 230.0 23.694 23.694 23.694 0.000 -0.000 -0.000 3/42000 240.0 22.279 22.279 22.279 0.000 -0.000 -0.000 3/42000 250.0 21.027 21.027 21.027 0.000 -0.000 -0.000 3/42000 260.0 19.911 19.911 19.911 0.000 -0.000 -0.000 3/42000 270.0 18.911 18.911 18.911 0.000 -0.000 -0.000 3/42000 280.0 18.009 18.009 18.009 0.000 -0.000 -0.000 3/42000 290.0 17.192 17.192 17.192 0.000 -0.000 -0.000 3/42000 300.0 16.449 16.449 16.449 0.000 -0.000 -0.000 3/42000 310.0 15.769 15.769 15.769 0.000 -0.000 -0.000 3/42000 320.0 15.145 15.145 15.145 0.000 -0.000 -0.000 3/42000 330.0 14.571 14.571 14.571 0.000 -0.000 -0.000 3/42000 340.0 14.041 14.041 14.041 0.000 -0.000 -0.000 3/42000 350.0 13.549 13.549 13.549 0.000 -0.000 -0.000 3/42000 360.0 13.092 13.092 13.092 0.000 -0.000 -0.000 3/42000 370.0 12.666 12.666 12.666 0.000 -0.000 -0.000 3/42000 380.0 12.268 12.268 12.268 0.000 -0.000 -0.000 3/42000 390.0 11.896 11.896 11.896 0.000 -0.000 -0.000 3/42000 400.0 11.546 11.546 11.546 0.000 -0.000 -0.000 3/42000 410.0 11.217 11.217 11.217 0.000 -0.000 -0.000 3/42000 420.0 10.907 10.907 10.907 0.000 -0.000 -0.000 3/42000 430.0 10.615 10.615 10.615 0.000 -0.000 -0.000 3/42000 440.0 10.338 10.338 10.338 0.000 -0.000 -0.000 3/42000 450.0 10.076 10.076 10.076 0.000 -0.000 -0.000 3/42000 460.0 9.827 9.827 9.827 0.000 -0.000 -0.000 3/42000 470.0 9.591 9.591 9.591 0.000 -0.000 -0.000 3/42000 480.0 9.367 9.367 9.367 0.000 -0.000 -0.000 3/42000 490.0 9.153 9.153 9.153 0.000 -0.000 -0.000 3/42000 500.0 8.949 8.949 8.949 0.000 -0.000 -0.000 3/42000 510.0 8.754 8.754 8.754 0.000 -0.000 -0.000 3/42000 520.0 8.568 8.568 8.568 0.000 -0.000 -0.000 3/42000 530.0 8.390 8.390 8.390 0.000 -0.000 -0.000 3/42000 540.0 8.219 8.219 8.219 0.000 -0.000 -0.000 3/42000 550.0 8.055 8.055 8.055 0.000 -0.000 -0.000 3/42000 560.0 7.898 7.898 7.898 0.000 -0.000 -0.000 3/42000 570.0 7.747 7.747 7.747 0.000 -0.000 -0.000 3/42000 580.0 7.602 7.602 7.602 0.000 -0.000 -0.000 3/42000 590.0 7.463 7.463 7.463 0.000 -0.000 -0.000 3/42000 600.0 7.329 7.329 7.329 0.000 -0.000 -0.000 3/42000 610.0 7.199 7.199 7.199 0.000 -0.000 -0.000 3/42000 620.0 7.074 7.074 7.074 0.000 -0.000 -0.000 3/42000 630.0 6.954 6.954 6.954 0.000 -0.000 -0.000 3/42000 640.0 6.838 6.838 6.838 0.000 -0.000 -0.000 3/42000 650.0 6.725 6.725 6.725 0.000 -0.000 -0.000 3/42000 660.0 6.617 6.617 6.617 0.000 -0.000 -0.000 3/42000 670.0 6.512 6.512 6.512 0.000 -0.000 -0.000 3/42000 680.0 6.410 6.410 6.410 0.000 -0.000 -0.000 3/42000 690.0 6.312 6.312 6.312 0.000 -0.000 -0.000 3/42000 700.0 6.216 6.216 6.216 0.000 -0.000 -0.000 3/42000 710.0 6.124 6.124 6.124 0.000 -0.000 -0.000 3/42000 720.0 6.034 6.034 6.034 0.000 -0.000 -0.000 3/42000 730.0 5.947 5.947 5.947 0.000 -0.000 -0.000 3/42000 740.0 5.862 5.862 5.862 0.000 -0.000 -0.000 3/42000 750.0 5.780 5.780 5.780 0.000 -0.000 -0.000 3/42000 760.0 5.700 5.700 5.700 0.000 -0.000 -0.000 3/42000 770.0 5.623 5.623 5.623 0.000 -0.000 -0.000 3/42000 780.0 5.547 5.547 5.547 0.000 -0.000 -0.000 3/42000 790.0 5.474 5.474 5.474 0.000 -0.000 -0.000 3/42000 800.0 5.402 5.402 5.402 0.000 -0.000 -0.000 3/42000 810.0 5.333 5.333 5.333 0.000 -0.000 -0.000 3/42000 820.0 5.265 5.265 5.265 0.000 -0.000 -0.000 3/42000 830.0 5.199 5.199 5.199 0.000 -0.000 -0.000 3/42000 840.0 5.135 5.135 5.135 0.000 -0.000 -0.000 3/42000 850.0 5.072 5.072 5.072 0.000 -0.000 -0.000 3/42000 860.0 5.011 5.011 5.011 0.000 -0.000 -0.000 3/42000 870.0 4.951 4.951 4.951 0.000 -0.000 -0.000 3/42000 880.0 4.893 4.893 4.893 0.000 -0.000 -0.000 3/42000 890.0 4.836 4.836 4.836 0.000 -0.000 -0.000 3/42000 900.0 4.780 4.780 4.780 0.000 -0.000 -0.000 3/42000 910.0 4.726 4.726 4.726 0.000 -0.000 -0.000 3/42000 920.0 4.673 4.673 4.673 0.000 -0.000 -0.000 3/42000 930.0 4.621 4.621 4.621 0.000 -0.000 -0.000 3/42000 940.0 4.570 4.570 4.570 0.000 -0.000 -0.000 3/42000 950.0 4.520 4.520 4.520 0.000 -0.000 -0.000 3/42000 960.0 4.472 4.472 4.472 0.000 -0.000 -0.000 3/42000 970.0 4.424 4.424 4.424 0.000 -0.000 -0.000 3/42000 980.0 4.378 4.378 4.378 0.000 -0.000 -0.000 3/42000 990.0 4.332 4.332 4.332 0.000 -0.000 -0.000 3/42000 1000.0 4.288 4.288 4.288 0.000 -0.000 -0.000 3/42000 Thermal conductivity related properties were written into "kappa-m101010.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:19:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|