----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:34:34]------------------------- Compiled with OpenMP support (max 32 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.478912980000000 4.478912980000000 b 4.478912980000000 0.000000000000000 4.478912980000000 c 4.478912980000000 4.478912980000000 0.000000000000000 Atomic positions (fractional): *1 O 0.85693449325690 0.38102183558104 0.38102183558103 15.999 2 O 0.86897816441897 0.86897816441897 0.39306550674311 15.999 3 O 0.86897816441897 0.39306550674310 0.86897816441897 15.999 4 O 0.86897816441897 0.86897816441897 0.86897816441897 15.999 5 O 0.38102183558104 0.85693449325690 0.38102183558103 15.999 6 O 0.38102183558104 0.38102183558103 0.38102183558103 15.999 7 O 0.39306550674310 0.86897816441897 0.86897816441897 15.999 8 O 0.38102183558103 0.38102183558104 0.85693449325690 15.999 *9 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 10 Mg 0.25000000000000 0.25000000000000 0.25000000000000 24.305 *11 In 0.62500000000000 0.62500000000000 0.12500000000000 114.818 12 In 0.12500000000000 0.62500000000000 0.62500000000000 114.818 13 In 0.62500000000000 0.62500000000000 0.62500000000000 114.818 14 In 0.62500000000000 0.12500000000000 0.62500000000000 114.818 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.957825959999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.957825959999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.957825959999999 Atomic positions (fractional): *1 O 0.88102183558103 0.11897816441896 0.61897816441897 15.999 > 1 2 O 0.13102183558104 0.13102183558104 0.86897816441897 15.999 > 2 3 O 0.13102183558104 0.36897816441897 0.63102183558103 15.999 > 3 4 O 0.36897816441897 0.36897816441897 0.86897816441897 15.999 > 4 5 O 0.11897816441896 0.88102183558103 0.61897816441897 15.999 > 5 6 O 0.38102183558103 0.88102183558103 0.88102183558103 15.999 > 6 7 O 0.36897816441897 0.13102183558104 0.63102183558103 15.999 > 7 8 O 0.61897816441897 0.11897816441896 0.88102183558103 15.999 > 8 9 O 0.88102183558103 0.61897816441897 0.11897816441896 15.999 > 1 10 O 0.13102183558104 0.63102183558103 0.36897816441897 15.999 > 2 11 O 0.13102183558104 0.86897816441897 0.13102183558104 15.999 > 3 12 O 0.36897816441897 0.86897816441897 0.36897816441897 15.999 > 4 13 O 0.11897816441896 0.38102183558103 0.11897816441896 15.999 > 5 14 O 0.38102183558103 0.38102183558103 0.38102183558103 15.999 > 6 15 O 0.36897816441897 0.63102183558103 0.13102183558104 15.999 > 7 16 O 0.61897816441897 0.61897816441897 0.38102183558103 15.999 > 8 17 O 0.38102183558103 0.11897816441896 0.11897816441896 15.999 > 1 18 O 0.63102183558103 0.13102183558104 0.36897816441897 15.999 > 2 19 O 0.63102183558103 0.36897816441897 0.13102183558104 15.999 > 3 20 O 0.86897816441897 0.36897816441897 0.36897816441897 15.999 > 4 21 O 0.61897816441897 0.88102183558103 0.11897816441896 15.999 > 5 22 O 0.88102183558103 0.88102183558103 0.38102183558103 15.999 > 6 23 O 0.86897816441897 0.13102183558104 0.13102183558104 15.999 > 7 24 O 0.11897816441896 0.11897816441896 0.38102183558103 15.999 > 8 25 O 0.38102183558103 0.61897816441897 0.61897816441897 15.999 > 1 26 O 0.63102183558103 0.63102183558103 0.86897816441897 15.999 > 2 27 O 0.63102183558103 0.86897816441897 0.63102183558103 15.999 > 3 28 O 0.86897816441897 0.86897816441897 0.86897816441897 15.999 > 4 29 O 0.61897816441897 0.38102183558103 0.61897816441897 15.999 > 5 30 O 0.88102183558103 0.38102183558103 0.88102183558103 15.999 > 6 31 O 0.86897816441897 0.63102183558103 0.63102183558103 15.999 > 7 32 O 0.11897816441896 0.61897816441897 0.88102183558103 15.999 > 8 *33 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 9 34 Mg 0.25000000000000 0.75000000000000 0.75000000000000 24.305 > 10 35 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 9 36 Mg 0.25000000000000 0.25000000000000 0.25000000000000 24.305 > 10 37 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 9 38 Mg 0.75000000000000 0.75000000000000 0.25000000000000 24.305 > 10 39 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 9 40 Mg 0.75000000000000 0.25000000000000 0.75000000000000 24.305 > 10 *41 In 0.87500000000000 0.87500000000000 0.62500000000000 114.818 > 11 42 In 0.62500000000000 0.87500000000000 0.87500000000000 114.818 > 12 43 In 0.12500000000000 0.12500000000000 0.62500000000000 114.818 > 13 44 In 0.37500000000000 0.12500000000000 0.87500000000000 114.818 > 14 45 In 0.87500000000000 0.37500000000000 0.12500000000000 114.818 > 11 46 In 0.62500000000000 0.37500000000000 0.37500000000000 114.818 > 12 47 In 0.12500000000000 0.62500000000000 0.12500000000000 114.818 > 13 48 In 0.37500000000000 0.62500000000000 0.37500000000000 114.818 > 14 49 In 0.37500000000000 0.87500000000000 0.12500000000000 114.818 > 11 50 In 0.12500000000000 0.87500000000000 0.37500000000000 114.818 > 12 51 In 0.62500000000000 0.12500000000000 0.12500000000000 114.818 > 13 52 In 0.87500000000000 0.12500000000000 0.37500000000000 114.818 > 14 53 In 0.37500000000000 0.37500000000000 0.62500000000000 114.818 > 11 54 In 0.12500000000000 0.37500000000000 0.87500000000000 114.818 > 12 55 In 0.62500000000000 0.62500000000000 0.62500000000000 114.818 > 13 56 In 0.87500000000000 0.62500000000000 0.87500000000000 114.818 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.957825959999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.957825959999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.957825959999999 Atomic positions (fractional): *1 O 0.88102183558103 0.11897816441896 0.61897816441897 15.999 > 1 2 O 0.13102183558104 0.13102183558104 0.86897816441897 15.999 > 2 3 O 0.13102183558104 0.36897816441897 0.63102183558103 15.999 > 3 4 O 0.36897816441897 0.36897816441897 0.86897816441897 15.999 > 4 5 O 0.11897816441896 0.88102183558103 0.61897816441897 15.999 > 5 6 O 0.38102183558103 0.88102183558103 0.88102183558103 15.999 > 6 7 O 0.36897816441897 0.13102183558104 0.63102183558103 15.999 > 7 8 O 0.61897816441897 0.11897816441896 0.88102183558103 15.999 > 8 9 O 0.88102183558103 0.61897816441897 0.11897816441896 15.999 > 1 10 O 0.13102183558104 0.63102183558103 0.36897816441897 15.999 > 2 11 O 0.13102183558104 0.86897816441897 0.13102183558104 15.999 > 3 12 O 0.36897816441897 0.86897816441897 0.36897816441897 15.999 > 4 13 O 0.11897816441896 0.38102183558103 0.11897816441896 15.999 > 5 14 O 0.38102183558103 0.38102183558103 0.38102183558103 15.999 > 6 15 O 0.36897816441897 0.63102183558103 0.13102183558104 15.999 > 7 16 O 0.61897816441897 0.61897816441897 0.38102183558103 15.999 > 8 17 O 0.38102183558103 0.11897816441896 0.11897816441896 15.999 > 1 18 O 0.63102183558103 0.13102183558104 0.36897816441897 15.999 > 2 19 O 0.63102183558103 0.36897816441897 0.13102183558104 15.999 > 3 20 O 0.86897816441897 0.36897816441897 0.36897816441897 15.999 > 4 21 O 0.61897816441897 0.88102183558103 0.11897816441896 15.999 > 5 22 O 0.88102183558103 0.88102183558103 0.38102183558103 15.999 > 6 23 O 0.86897816441897 0.13102183558104 0.13102183558104 15.999 > 7 24 O 0.11897816441896 0.11897816441896 0.38102183558103 15.999 > 8 25 O 0.38102183558103 0.61897816441897 0.61897816441897 15.999 > 1 26 O 0.63102183558103 0.63102183558103 0.86897816441897 15.999 > 2 27 O 0.63102183558103 0.86897816441897 0.63102183558103 15.999 > 3 28 O 0.86897816441897 0.86897816441897 0.86897816441897 15.999 > 4 29 O 0.61897816441897 0.38102183558103 0.61897816441897 15.999 > 5 30 O 0.88102183558103 0.38102183558103 0.88102183558103 15.999 > 6 31 O 0.86897816441897 0.63102183558103 0.63102183558103 15.999 > 7 32 O 0.11897816441896 0.61897816441897 0.88102183558103 15.999 > 8 *33 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 9 34 Mg 0.25000000000000 0.75000000000000 0.75000000000000 24.305 > 10 35 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 9 36 Mg 0.25000000000000 0.25000000000000 0.25000000000000 24.305 > 10 37 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 9 38 Mg 0.75000000000000 0.75000000000000 0.25000000000000 24.305 > 10 39 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 9 40 Mg 0.75000000000000 0.25000000000000 0.75000000000000 24.305 > 10 *41 In 0.87500000000000 0.87500000000000 0.62500000000000 114.818 > 11 42 In 0.62500000000000 0.87500000000000 0.87500000000000 114.818 > 12 43 In 0.12500000000000 0.12500000000000 0.62500000000000 114.818 > 13 44 In 0.37500000000000 0.12500000000000 0.87500000000000 114.818 > 14 45 In 0.87500000000000 0.37500000000000 0.12500000000000 114.818 > 11 46 In 0.62500000000000 0.37500000000000 0.37500000000000 114.818 > 12 47 In 0.12500000000000 0.62500000000000 0.12500000000000 114.818 > 13 48 In 0.37500000000000 0.62500000000000 0.37500000000000 114.818 > 14 49 In 0.37500000000000 0.87500000000000 0.12500000000000 114.818 > 11 50 In 0.12500000000000 0.87500000000000 0.37500000000000 114.818 > 12 51 In 0.62500000000000 0.12500000000000 0.12500000000000 114.818 > 13 52 In 0.87500000000000 0.12500000000000 0.37500000000000 114.818 > 14 53 In 0.37500000000000 0.37500000000000 0.62500000000000 114.818 > 11 54 In 0.12500000000000 0.37500000000000 0.87500000000000 114.818 > 12 55 In 0.62500000000000 0.62500000000000 0.62500000000000 114.818 > 13 56 In 0.87500000000000 0.62500000000000 0.87500000000000 114.818 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0063906 0.0000000 0.0000000 0.0000000 4.0063906 0.0000000 0.0000000 0.0000000 4.0063906 -------------------------- Born effective charges -------------------------- 1 O -2.0218710 0.0288450 0.0288450 0.0288450 -2.0218710 -0.0288450 0.0288450 -0.0288450 -2.0218710 2 O -2.0218710 -0.0288450 0.0288450 -0.0288450 -2.0218710 0.0288450 0.0288450 0.0288450 -2.0218710 3 O -2.0218710 0.0288450 -0.0288450 0.0288450 -2.0218710 0.0288450 -0.0288450 0.0288450 -2.0218710 4 O -2.0218710 -0.0288450 -0.0288450 -0.0288450 -2.0218710 -0.0288450 -0.0288450 -0.0288450 -2.0218710 5 O -2.0218710 0.0288450 -0.0288450 0.0288450 -2.0218710 0.0288450 -0.0288450 0.0288450 -2.0218710 6 O -2.0218710 -0.0288450 -0.0288450 -0.0288450 -2.0218710 -0.0288450 -0.0288450 -0.0288450 -2.0218710 7 O -2.0218710 0.0288450 0.0288450 0.0288450 -2.0218710 -0.0288450 0.0288450 -0.0288450 -2.0218710 8 O -2.0218710 -0.0288450 0.0288450 -0.0288450 -2.0218710 0.0288450 0.0288450 0.0288450 -2.0218710 9 Mg 2.1985292 0.0000000 0.0000000 0.0000000 2.1985292 0.0000000 0.0000000 0.0000000 2.1985292 10 Mg 2.1985292 0.0000000 0.0000000 0.0000000 2.1985292 0.0000000 0.0000000 0.0000000 2.1985292 11 In 2.9444775 0.4054522 -0.4054522 0.4054522 2.9444775 -0.4054522 -0.4054522 -0.4054522 2.9444775 12 In 2.9444775 -0.4054522 -0.4054522 -0.4054522 2.9444775 0.4054522 -0.4054522 0.4054522 2.9444775 13 In 2.9444775 0.4054522 0.4054522 0.4054522 2.9444775 0.4054522 0.4054522 0.4054522 2.9444775 14 In 2.9444775 -0.4054522 0.4054522 -0.4054522 2.9444775 -0.4054522 0.4054522 -0.4054522 2.9444775 ---------------------------------------------------------------------------- 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: 0.016 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.018 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) 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 22:34:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:34:37]------------------------- Compiled with OpenMP support (max 32 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.478912980000000 4.478912980000000 b 4.478912980000000 0.000000000000000 4.478912980000000 c 4.478912980000000 4.478912980000000 0.000000000000000 Atomic positions (fractional): 1 O 0.85693449325690 0.38102183558104 0.38102183558103 15.999 2 O 0.86897816441897 0.86897816441897 0.39306550674311 15.999 3 O 0.86897816441897 0.39306550674310 0.86897816441897 15.999 4 O 0.86897816441897 0.86897816441897 0.86897816441897 15.999 5 O 0.38102183558104 0.85693449325690 0.38102183558103 15.999 6 O 0.38102183558104 0.38102183558103 0.38102183558103 15.999 7 O 0.39306550674310 0.86897816441897 0.86897816441897 15.999 8 O 0.38102183558103 0.38102183558104 0.85693449325690 15.999 9 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 10 Mg 0.25000000000000 0.25000000000000 0.25000000000000 24.305 11 In 0.62500000000000 0.62500000000000 0.12500000000000 114.818 12 In 0.12500000000000 0.62500000000000 0.62500000000000 114.818 13 In 0.62500000000000 0.62500000000000 0.62500000000000 114.818 14 In 0.62500000000000 0.12500000000000 0.62500000000000 114.818 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.957825959999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.957825959999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.957825959999999 Atomic positions (fractional): 1 O 0.88102183558103 0.11897816441896 0.61897816441897 15.999 > 1 2 O 0.13102183558104 0.13102183558104 0.86897816441897 15.999 > 2 3 O 0.13102183558104 0.36897816441897 0.63102183558103 15.999 > 3 4 O 0.36897816441897 0.36897816441897 0.86897816441897 15.999 > 4 5 O 0.11897816441896 0.88102183558103 0.61897816441897 15.999 > 5 6 O 0.38102183558103 0.88102183558103 0.88102183558103 15.999 > 6 7 O 0.36897816441897 0.13102183558104 0.63102183558103 15.999 > 7 8 O 0.61897816441897 0.11897816441896 0.88102183558103 15.999 > 8 9 O 0.88102183558103 0.61897816441897 0.11897816441896 15.999 > 1 10 O 0.13102183558104 0.63102183558103 0.36897816441897 15.999 > 2 11 O 0.13102183558104 0.86897816441897 0.13102183558104 15.999 > 3 12 O 0.36897816441897 0.86897816441897 0.36897816441897 15.999 > 4 13 O 0.11897816441896 0.38102183558103 0.11897816441896 15.999 > 5 14 O 0.38102183558103 0.38102183558103 0.38102183558103 15.999 > 6 15 O 0.36897816441897 0.63102183558103 0.13102183558104 15.999 > 7 16 O 0.61897816441897 0.61897816441897 0.38102183558103 15.999 > 8 17 O 0.38102183558103 0.11897816441896 0.11897816441896 15.999 > 1 18 O 0.63102183558103 0.13102183558104 0.36897816441897 15.999 > 2 19 O 0.63102183558103 0.36897816441897 0.13102183558104 15.999 > 3 20 O 0.86897816441897 0.36897816441897 0.36897816441897 15.999 > 4 21 O 0.61897816441897 0.88102183558103 0.11897816441896 15.999 > 5 22 O 0.88102183558103 0.88102183558103 0.38102183558103 15.999 > 6 23 O 0.86897816441897 0.13102183558104 0.13102183558104 15.999 > 7 24 O 0.11897816441896 0.11897816441896 0.38102183558103 15.999 > 8 25 O 0.38102183558103 0.61897816441897 0.61897816441897 15.999 > 1 26 O 0.63102183558103 0.63102183558103 0.86897816441897 15.999 > 2 27 O 0.63102183558103 0.86897816441897 0.63102183558103 15.999 > 3 28 O 0.86897816441897 0.86897816441897 0.86897816441897 15.999 > 4 29 O 0.61897816441897 0.38102183558103 0.61897816441897 15.999 > 5 30 O 0.88102183558103 0.38102183558103 0.88102183558103 15.999 > 6 31 O 0.86897816441897 0.63102183558103 0.63102183558103 15.999 > 7 32 O 0.11897816441896 0.61897816441897 0.88102183558103 15.999 > 8 33 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 33 34 Mg 0.25000000000000 0.75000000000000 0.75000000000000 24.305 > 34 35 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 33 36 Mg 0.25000000000000 0.25000000000000 0.25000000000000 24.305 > 34 37 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 33 38 Mg 0.75000000000000 0.75000000000000 0.25000000000000 24.305 > 34 39 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 33 40 Mg 0.75000000000000 0.25000000000000 0.75000000000000 24.305 > 34 41 In 0.87500000000000 0.87500000000000 0.62500000000000 114.818 > 41 42 In 0.62500000000000 0.87500000000000 0.87500000000000 114.818 > 42 43 In 0.12500000000000 0.12500000000000 0.62500000000000 114.818 > 43 44 In 0.37500000000000 0.12500000000000 0.87500000000000 114.818 > 44 45 In 0.87500000000000 0.37500000000000 0.12500000000000 114.818 > 41 46 In 0.62500000000000 0.37500000000000 0.37500000000000 114.818 > 42 47 In 0.12500000000000 0.62500000000000 0.12500000000000 114.818 > 43 48 In 0.37500000000000 0.62500000000000 0.37500000000000 114.818 > 44 49 In 0.37500000000000 0.87500000000000 0.12500000000000 114.818 > 41 50 In 0.12500000000000 0.87500000000000 0.37500000000000 114.818 > 42 51 In 0.62500000000000 0.12500000000000 0.12500000000000 114.818 > 43 52 In 0.87500000000000 0.12500000000000 0.37500000000000 114.818 > 44 53 In 0.37500000000000 0.37500000000000 0.62500000000000 114.818 > 41 54 In 0.12500000000000 0.37500000000000 0.87500000000000 114.818 > 42 55 In 0.62500000000000 0.62500000000000 0.62500000000000 114.818 > 43 56 In 0.87500000000000 0.62500000000000 0.87500000000000 114.818 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0063906 0.0000000 0.0000000 0.0000000 4.0063906 0.0000000 0.0000000 0.0000000 4.0063906 -------------------------- Born effective charges -------------------------- 1 O -2.0218710 0.0288450 0.0288450 0.0288450 -2.0218710 -0.0288450 0.0288450 -0.0288450 -2.0218710 2 O -2.0218710 -0.0288450 0.0288450 -0.0288450 -2.0218710 0.0288450 0.0288450 0.0288450 -2.0218710 3 O -2.0218710 0.0288450 -0.0288450 0.0288450 -2.0218710 0.0288450 -0.0288450 0.0288450 -2.0218710 4 O -2.0218710 -0.0288450 -0.0288450 -0.0288450 -2.0218710 -0.0288450 -0.0288450 -0.0288450 -2.0218710 5 O -2.0218710 0.0288450 -0.0288450 0.0288450 -2.0218710 0.0288450 -0.0288450 0.0288450 -2.0218710 6 O -2.0218710 -0.0288450 -0.0288450 -0.0288450 -2.0218710 -0.0288450 -0.0288450 -0.0288450 -2.0218710 7 O -2.0218710 0.0288450 0.0288450 0.0288450 -2.0218710 -0.0288450 0.0288450 -0.0288450 -2.0218710 8 O -2.0218710 -0.0288450 0.0288450 -0.0288450 -2.0218710 0.0288450 0.0288450 0.0288450 -2.0218710 9 Mg 2.1985292 0.0000000 0.0000000 0.0000000 2.1985292 0.0000000 0.0000000 0.0000000 2.1985292 10 Mg 2.1985292 0.0000000 0.0000000 0.0000000 2.1985292 0.0000000 0.0000000 0.0000000 2.1985292 11 In 2.9444775 0.4054522 -0.4054522 0.4054522 2.9444775 -0.4054522 -0.4054522 -0.4054522 2.9444775 12 In 2.9444775 -0.4054522 -0.4054522 -0.4054522 2.9444775 0.4054522 -0.4054522 0.4054522 2.9444775 13 In 2.9444775 0.4054522 0.4054522 0.4054522 2.9444775 0.4054522 0.4054522 0.4054522 2.9444775 14 In 2.9444775 -0.4054522 0.4054522 -0.4054522 2.9444775 -0.4054522 0.4054522 -0.4054522 2.9444775 ---------------------------------------------------------------------------- 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: -0.00000003 (yxz) -0.00000003 (yxz) -0.00000003 (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 22:34:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:34:39]------------------------- Compiled with OpenMP support (max 32 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.478912980000000 4.478912980000000 b 4.478912980000000 0.000000000000000 4.478912980000000 c 4.478912980000000 4.478912980000000 0.000000000000000 Atomic positions (fractional): 1 O 0.85693449325690 0.38102183558104 0.38102183558103 15.999 2 O 0.86897816441897 0.86897816441897 0.39306550674311 15.999 3 O 0.86897816441897 0.39306550674310 0.86897816441897 15.999 4 O 0.86897816441897 0.86897816441897 0.86897816441897 15.999 5 O 0.38102183558104 0.85693449325690 0.38102183558103 15.999 6 O 0.38102183558104 0.38102183558103 0.38102183558103 15.999 7 O 0.39306550674310 0.86897816441897 0.86897816441897 15.999 8 O 0.38102183558103 0.38102183558104 0.85693449325690 15.999 9 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 10 Mg 0.25000000000000 0.25000000000000 0.25000000000000 24.305 11 In 0.62500000000000 0.62500000000000 0.12500000000000 114.818 12 In 0.12500000000000 0.62500000000000 0.62500000000000 114.818 13 In 0.62500000000000 0.62500000000000 0.62500000000000 114.818 14 In 0.62500000000000 0.12500000000000 0.62500000000000 114.818 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.957825959999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.957825959999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.957825959999999 Atomic positions (fractional): 1 O 0.88102183558103 0.11897816441896 0.61897816441897 15.999 > 1 2 O 0.13102183558104 0.13102183558104 0.86897816441897 15.999 > 2 3 O 0.13102183558104 0.36897816441897 0.63102183558103 15.999 > 3 4 O 0.36897816441897 0.36897816441897 0.86897816441897 15.999 > 4 5 O 0.11897816441896 0.88102183558103 0.61897816441897 15.999 > 5 6 O 0.38102183558103 0.88102183558103 0.88102183558103 15.999 > 6 7 O 0.36897816441897 0.13102183558104 0.63102183558103 15.999 > 7 8 O 0.61897816441897 0.11897816441896 0.88102183558103 15.999 > 8 9 O 0.88102183558103 0.61897816441897 0.11897816441896 15.999 > 1 10 O 0.13102183558104 0.63102183558103 0.36897816441897 15.999 > 2 11 O 0.13102183558104 0.86897816441897 0.13102183558104 15.999 > 3 12 O 0.36897816441897 0.86897816441897 0.36897816441897 15.999 > 4 13 O 0.11897816441896 0.38102183558103 0.11897816441896 15.999 > 5 14 O 0.38102183558103 0.38102183558103 0.38102183558103 15.999 > 6 15 O 0.36897816441897 0.63102183558103 0.13102183558104 15.999 > 7 16 O 0.61897816441897 0.61897816441897 0.38102183558103 15.999 > 8 17 O 0.38102183558103 0.11897816441896 0.11897816441896 15.999 > 1 18 O 0.63102183558103 0.13102183558104 0.36897816441897 15.999 > 2 19 O 0.63102183558103 0.36897816441897 0.13102183558104 15.999 > 3 20 O 0.86897816441897 0.36897816441897 0.36897816441897 15.999 > 4 21 O 0.61897816441897 0.88102183558103 0.11897816441896 15.999 > 5 22 O 0.88102183558103 0.88102183558103 0.38102183558103 15.999 > 6 23 O 0.86897816441897 0.13102183558104 0.13102183558104 15.999 > 7 24 O 0.11897816441896 0.11897816441896 0.38102183558103 15.999 > 8 25 O 0.38102183558103 0.61897816441897 0.61897816441897 15.999 > 1 26 O 0.63102183558103 0.63102183558103 0.86897816441897 15.999 > 2 27 O 0.63102183558103 0.86897816441897 0.63102183558103 15.999 > 3 28 O 0.86897816441897 0.86897816441897 0.86897816441897 15.999 > 4 29 O 0.61897816441897 0.38102183558103 0.61897816441897 15.999 > 5 30 O 0.88102183558103 0.38102183558103 0.88102183558103 15.999 > 6 31 O 0.86897816441897 0.63102183558103 0.63102183558103 15.999 > 7 32 O 0.11897816441896 0.61897816441897 0.88102183558103 15.999 > 8 33 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 33 34 Mg 0.25000000000000 0.75000000000000 0.75000000000000 24.305 > 34 35 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 33 36 Mg 0.25000000000000 0.25000000000000 0.25000000000000 24.305 > 34 37 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 33 38 Mg 0.75000000000000 0.75000000000000 0.25000000000000 24.305 > 34 39 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 33 40 Mg 0.75000000000000 0.25000000000000 0.75000000000000 24.305 > 34 41 In 0.87500000000000 0.87500000000000 0.62500000000000 114.818 > 41 42 In 0.62500000000000 0.87500000000000 0.87500000000000 114.818 > 42 43 In 0.12500000000000 0.12500000000000 0.62500000000000 114.818 > 43 44 In 0.37500000000000 0.12500000000000 0.87500000000000 114.818 > 44 45 In 0.87500000000000 0.37500000000000 0.12500000000000 114.818 > 41 46 In 0.62500000000000 0.37500000000000 0.37500000000000 114.818 > 42 47 In 0.12500000000000 0.62500000000000 0.12500000000000 114.818 > 43 48 In 0.37500000000000 0.62500000000000 0.37500000000000 114.818 > 44 49 In 0.37500000000000 0.87500000000000 0.12500000000000 114.818 > 41 50 In 0.12500000000000 0.87500000000000 0.37500000000000 114.818 > 42 51 In 0.62500000000000 0.12500000000000 0.12500000000000 114.818 > 43 52 In 0.87500000000000 0.12500000000000 0.37500000000000 114.818 > 44 53 In 0.37500000000000 0.37500000000000 0.62500000000000 114.818 > 41 54 In 0.12500000000000 0.37500000000000 0.87500000000000 114.818 > 42 55 In 0.62500000000000 0.62500000000000 0.62500000000000 114.818 > 43 56 In 0.87500000000000 0.62500000000000 0.87500000000000 114.818 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.0063906 0.0000000 0.0000000 0.0000000 4.0063906 0.0000000 0.0000000 0.0000000 4.0063906 -------------------------- Born effective charges -------------------------- 1 O -2.0218710 0.0288450 0.0288450 0.0288450 -2.0218710 -0.0288450 0.0288450 -0.0288450 -2.0218710 2 O -2.0218710 -0.0288450 0.0288450 -0.0288450 -2.0218710 0.0288450 0.0288450 0.0288450 -2.0218710 3 O -2.0218710 0.0288450 -0.0288450 0.0288450 -2.0218710 0.0288450 -0.0288450 0.0288450 -2.0218710 4 O -2.0218710 -0.0288450 -0.0288450 -0.0288450 -2.0218710 -0.0288450 -0.0288450 -0.0288450 -2.0218710 5 O -2.0218710 0.0288450 -0.0288450 0.0288450 -2.0218710 0.0288450 -0.0288450 0.0288450 -2.0218710 6 O -2.0218710 -0.0288450 -0.0288450 -0.0288450 -2.0218710 -0.0288450 -0.0288450 -0.0288450 -2.0218710 7 O -2.0218710 0.0288450 0.0288450 0.0288450 -2.0218710 -0.0288450 0.0288450 -0.0288450 -2.0218710 8 O -2.0218710 -0.0288450 0.0288450 -0.0288450 -2.0218710 0.0288450 0.0288450 0.0288450 -2.0218710 9 Mg 2.1985292 0.0000000 0.0000000 0.0000000 2.1985292 0.0000000 0.0000000 0.0000000 2.1985292 10 Mg 2.1985292 0.0000000 0.0000000 0.0000000 2.1985292 0.0000000 0.0000000 0.0000000 2.1985292 11 In 2.9444775 0.4054522 -0.4054522 0.4054522 2.9444775 -0.4054522 -0.4054522 -0.4054522 2.9444775 12 In 2.9444775 -0.4054522 -0.4054522 -0.4054522 2.9444775 0.4054522 -0.4054522 0.4054522 2.9444775 13 In 2.9444775 0.4054522 0.4054522 0.4054522 2.9444775 0.4054522 0.4054522 0.4054522 2.9444775 14 In 2.9444775 -0.4054522 0.4054522 -0.4054522 2.9444775 -0.4054522 0.4054522 -0.4054522 2.9444775 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000003 (yxz) -0.00000003 (yxz) -0.00000003 (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: 0.74, Number of G-points: 307, Lambda: 0.15 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 47 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 2.484 ( -0.000 -0.000 -0.000) 0.000 2.484 ( 0.000 -0.000 0.000) 0.000 2.484 ( -0.000 -0.000 0.000) 0.000 4.901 ( -0.000 0.000 -0.000) 0.000 4.901 ( 0.000 -0.000 0.000) 0.000 5.113 ( -0.000 0.000 0.000) 0.000 5.113 ( 0.000 0.000 0.000) 0.000 5.113 ( 0.000 0.000 -0.000) 0.000 8.149 ( 0.000 0.000 0.000) 0.000 8.149 ( 0.000 0.000 0.000) 0.000 8.149 ( -0.000 0.000 0.000) 0.000 8.806 ( 0.000 0.000 0.000) 0.000 9.351 ( -0.000 0.000 -0.000) 0.000 9.351 ( -0.000 -0.000 0.000) 0.000 9.351 ( 0.000 0.000 0.000) 0.000 9.565 ( -0.000 0.000 0.000) 0.000 9.565 ( 0.000 0.000 -0.000) 0.000 9.588 ( 0.000 -0.000 -0.000) 0.000 9.588 ( 0.000 0.000 -0.000) 0.000 9.588 ( -0.000 0.000 -0.000) 0.000 10.654 ( 0.000 0.000 -0.000) 0.000 10.654 ( 0.000 -0.000 0.000) 0.000 10.654 ( 0.000 -0.000 -0.000) 0.000 11.548 ( 0.000 0.000 -0.000) 0.000 11.548 ( 0.000 0.000 0.000) 0.000 11.548 ( -0.000 0.000 -0.000) 0.000 13.178 ( 0.000 -0.000 -0.000) 0.000 13.178 ( 0.000 0.000 -0.000) 0.000 13.178 ( 0.000 -0.000 -0.000) 0.000 13.987 ( -0.000 -0.000 0.000) 0.000 13.987 ( 0.000 0.000 -0.000) 0.000 14.554 ( 0.000 0.000 -0.000) 0.000 14.554 ( 0.000 0.000 -0.000) 0.000 14.554 ( 0.000 -0.000 0.000) 0.000 15.310 ( -0.000 0.000 -0.000) 0.000 15.310 ( 0.000 0.000 0.000) 0.000 15.310 ( -0.000 0.000 0.000) 0.000 16.645 ( -0.000 0.000 -0.000) 0.000 17.369 ( 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.602 ( -17.737 17.737 17.737) 30.721 0.602 ( -17.737 17.737 17.737) 30.721 1.219 ( -35.860 35.860 35.860) 62.112 2.463 ( 1.225 -1.225 -1.225) 2.121 2.580 ( -5.366 5.366 5.366) 9.293 2.580 ( -5.366 5.366 5.366) 9.293 4.813 ( 5.035 -5.035 -5.035) 8.721 4.813 ( 5.035 -5.035 -5.035) 8.721 5.117 ( -0.332 0.332 0.332) 0.575 5.117 ( -0.332 0.332 0.332) 0.575 5.218 ( -5.854 5.854 5.854) 10.140 7.990 ( 8.290 -8.290 -8.290) 14.358 8.196 ( -2.470 2.470 2.470) 4.279 8.196 ( -2.470 2.470 2.470) 4.279 8.844 ( -0.816 0.816 0.816) 1.414 9.317 ( 2.452 -2.452 -2.452) 4.246 9.317 ( 2.452 -2.452 -2.452) 4.246 9.416 ( -3.819 3.819 3.819) 6.615 9.523 ( 3.343 -3.343 -3.343) 5.791 9.598 ( -0.671 0.671 0.671) 1.162 9.598 ( -0.671 0.671 0.671) 1.162 9.637 ( -4.838 4.838 4.838) 8.380 9.637 ( -4.838 4.838 4.838) 8.380 10.702 ( -2.621 2.621 2.621) 4.540 10.702 ( -2.621 2.621 2.621) 4.540 11.528 ( 1.215 -1.215 -1.215) 2.104 11.591 ( -2.453 2.453 2.453) 4.249 11.591 ( -2.453 2.453 2.453) 4.249 13.062 ( 4.019 -4.019 -4.019) 6.961 13.193 ( -0.886 0.886 0.886) 1.535 13.193 ( -0.886 0.886 0.886) 1.535 13.418 ( -6.343 6.343 6.343) 10.986 13.973 ( 0.833 -0.833 -0.833) 1.443 13.973 ( 0.833 -0.833 -0.833) 1.443 14.546 ( 0.415 -0.415 -0.415) 0.719 14.546 ( 0.415 -0.415 -0.415) 0.719 15.291 ( 1.154 -1.154 -1.154) 1.999 15.291 ( 1.154 -1.154 -1.154) 1.999 15.379 ( -3.982 3.982 3.982) 6.897 16.656 ( -0.564 0.564 0.564) 0.978 17.361 ( 0.427 -0.427 -0.427) 0.740 17.851 ( 0.125 -0.125 -0.125) 0.217 ======================= 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( -16.602 16.602 16.602) 28.756 1.180 ( -16.602 16.602 16.602) 28.756 2.384 ( -33.463 33.463 33.463) 57.960 2.408 ( 1.937 -1.937 -1.937) 3.354 2.805 ( -7.373 7.373 7.373) 12.770 2.805 ( -7.373 7.373 7.373) 12.770 4.588 ( 7.960 -7.960 -7.960) 13.788 4.588 ( 7.960 -7.960 -7.960) 13.788 5.140 ( -1.114 1.114 1.114) 1.929 5.140 ( -1.114 1.114 1.114) 1.929 5.473 ( -8.612 8.612 8.612) 14.917 7.664 ( 10.533 -10.533 -10.533) 18.244 8.282 ( -2.133 2.133 2.133) 3.695 8.282 ( -2.133 2.133 2.133) 3.695 8.776 ( 5.141 -5.141 -5.141) 8.905 9.211 ( 3.207 -3.207 -3.207) 5.555 9.211 ( 3.207 -3.207 -3.207) 5.555 9.417 ( 2.535 -2.535 -2.535) 4.391 9.594 ( -6.520 6.520 6.520) 11.292 9.596 ( 0.593 -0.593 -0.593) 1.027 9.596 ( 0.593 -0.593 -0.593) 1.027 9.918 ( -11.143 11.143 11.143) 19.300 9.918 ( -11.143 11.143 11.143) 19.300 10.806 ( -3.209 3.209 3.209) 5.558 10.806 ( -3.209 3.209 3.209) 5.558 11.467 ( 2.375 -2.375 -2.375) 4.114 11.696 ( -3.404 3.404 3.404) 5.896 11.696 ( -3.404 3.404 3.404) 5.896 12.934 ( 3.609 -3.609 -3.609) 6.251 13.236 ( -1.670 1.670 1.670) 2.893 13.236 ( -1.670 1.670 1.670) 2.893 13.654 ( -7.559 7.559 7.559) 13.092 13.934 ( 1.413 -1.413 -1.413) 2.448 13.934 ( 1.413 -1.413 -1.413) 2.448 14.532 ( 0.365 -0.365 -0.365) 0.632 14.532 ( 0.365 -0.365 -0.365) 0.632 15.232 ( 2.365 -2.365 -2.365) 4.097 15.232 ( 2.365 -2.365 -2.365) 4.097 15.559 ( -6.457 6.457 6.457) 11.185 16.669 ( 0.096 -0.096 -0.096) 0.166 17.350 ( 0.006 -0.006 -0.006) 0.010 17.843 ( 0.440 -0.440 -0.440) 0.762 ======================= 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.703 ( -14.431 14.431 14.431) 24.996 1.703 ( -14.431 14.431 14.431) 24.996 2.342 ( 1.888 -1.888 -1.888) 3.270 3.028 ( -5.348 5.348 5.348) 9.264 3.028 ( -5.348 5.348 5.348) 9.264 3.439 ( -29.106 29.106 29.106) 50.414 4.310 ( 8.156 -8.156 -8.156) 14.126 4.310 ( 8.156 -8.156 -8.156) 14.126 5.194 ( -2.052 2.052 2.052) 3.554 5.194 ( -2.052 2.052 2.052) 3.554 5.738 ( -6.387 6.387 6.387) 11.062 7.309 ( 10.545 -10.545 -10.545) 18.265 8.311 ( 0.529 -0.529 -0.529) 0.916 8.311 ( 0.529 -0.529 -0.529) 0.916 8.565 ( 5.901 -5.901 -5.901) 10.220 9.138 ( 0.866 -0.866 -0.866) 1.500 9.138 ( 0.866 -0.866 -0.866) 1.500 9.331 ( 3.144 -3.144 -3.144) 5.446 9.565 ( 1.176 -1.176 -1.176) 2.036 9.565 ( 1.176 -1.176 -1.176) 2.036 9.831 ( -7.238 7.238 7.238) 12.537 10.342 ( -13.561 13.561 13.561) 23.488 10.342 ( -13.561 13.561 13.561) 23.488 10.902 ( -2.415 2.415 2.415) 4.182 10.902 ( -2.415 2.415 2.415) 4.182 11.373 ( 3.173 -3.173 -3.173) 5.496 11.782 ( -1.151 1.151 1.151) 1.993 11.782 ( -1.151 1.151 1.151) 1.993 12.824 ( 2.824 -2.824 -2.824) 4.892 13.305 ( -2.373 2.373 2.373) 4.110 13.305 ( -2.373 2.373 2.373) 4.110 13.884 ( 1.453 -1.453 -1.453) 2.516 13.884 ( 1.453 -1.453 -1.453) 2.516 13.908 ( -7.291 7.291 7.291) 12.629 14.529 ( -0.274 0.274 0.274) 0.474 14.529 ( -0.274 0.274 0.274) 0.474 15.135 ( 3.322 -3.322 -3.322) 5.755 15.135 ( 3.322 -3.322 -3.322) 5.755 15.789 ( -6.919 6.919 6.919) 11.984 16.633 ( 2.152 -2.152 -2.152) 3.727 17.371 ( -1.266 1.266 1.266) 2.193 17.820 ( 0.881 -0.881 -0.881) 1.525 ======================= 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.121 ( -9.919 9.919 9.919) 17.180 2.121 ( -9.919 9.919 9.919) 17.180 2.289 ( 1.146 -1.146 -1.146) 1.984 3.137 ( -1.171 1.171 1.171) 2.029 3.137 ( -1.171 1.171 1.171) 2.029 4.077 ( 5.197 -5.197 -5.197) 9.002 4.077 ( 5.197 -5.197 -5.197) 9.002 4.288 ( -20.387 20.387 20.387) 35.312 5.265 ( -1.888 1.888 1.888) 3.271 5.265 ( -1.888 1.888 1.888) 3.271 5.868 ( -1.398 1.398 1.398) 2.422 6.966 ( 9.346 -9.346 -9.346) 16.188 8.264 ( 1.720 -1.720 -1.720) 2.979 8.264 ( 1.720 -1.720 -1.720) 2.979 8.457 ( 0.347 -0.347 -0.347) 0.600 9.146 ( -0.911 0.911 0.911) 1.577 9.146 ( -0.911 0.911 0.911) 1.577 9.199 ( 4.325 -4.325 -4.325) 7.491 9.523 ( 1.154 -1.154 -1.154) 1.998 9.523 ( 1.154 -1.154 -1.154) 1.998 10.048 ( -5.184 5.184 5.184) 8.979 10.774 ( -11.209 11.209 11.209) 19.414 10.774 ( -11.209 11.209 11.209) 19.414 10.965 ( -1.374 1.374 1.374) 2.379 10.965 ( -1.374 1.374 1.374) 2.379 11.269 ( 2.709 -2.709 -2.709) 4.691 11.753 ( 2.645 -2.645 -2.645) 4.582 11.753 ( 2.645 -2.645 -2.645) 4.582 12.751 ( 1.514 -1.514 -1.514) 2.622 13.385 ( -2.156 2.156 2.156) 3.734 13.385 ( -2.156 2.156 2.156) 3.734 13.843 ( 0.934 -0.934 -0.934) 1.617 13.843 ( 0.934 -0.934 -0.934) 1.617 14.116 ( -4.681 4.681 4.681) 8.107 14.551 ( -0.916 0.916 0.916) 1.586 14.551 ( -0.916 0.916 0.916) 1.586 15.023 ( 3.018 -3.018 -3.018) 5.228 15.023 ( 3.018 -3.018 -3.018) 5.228 16.003 ( -5.519 5.519 5.519) 9.560 16.533 ( 3.444 -3.444 -3.444) 5.965 17.425 ( -1.643 1.643 1.643) 2.845 17.787 ( 0.981 -0.981 -0.981) 1.699 ======================= 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.270 ( -0.000 0.000 0.000) 0.000 2.304 ( -0.000 0.000 0.000) 0.000 2.304 ( -0.000 0.000 0.000) 0.000 3.143 ( -0.000 0.000 0.000) 0.000 3.143 ( -0.000 0.000 0.000) 0.000 3.988 ( -0.000 0.000 0.000) 0.000 3.988 ( -0.000 0.000 0.000) 0.000 4.668 ( 0.000 -0.000 -0.000) 0.000 5.300 ( -0.000 0.000 0.000) 0.000 5.300 ( -0.000 0.000 0.000) 0.000 5.874 ( -0.000 0.000 0.000) 0.000 6.782 ( -0.000 0.000 0.000) 0.000 8.230 ( -0.000 0.000 0.000) 0.000 8.230 ( -0.000 0.000 0.000) 0.000 8.475 ( -0.000 0.000 0.000) 0.000 9.107 ( -0.000 0.000 0.000) 0.000 9.167 ( -0.000 0.000 0.000) 0.000 9.167 ( -0.000 0.000 0.000) 0.000 9.501 ( -0.000 0.000 0.000) 0.000 9.501 ( -0.000 0.000 0.000) 0.000 10.141 ( -0.000 0.000 0.000) 0.000 10.966 ( -0.000 0.000 0.000) 0.000 10.966 ( -0.000 0.000 0.000) 0.000 11.016 ( -0.000 0.000 0.000) 0.000 11.016 ( -0.000 0.000 0.000) 0.000 11.218 ( -0.000 0.000 0.000) 0.000 11.679 ( -0.000 0.000 0.000) 0.000 11.679 ( -0.000 0.000 0.000) 0.000 12.725 ( -0.000 0.000 0.000) 0.000 13.426 ( -0.000 0.000 0.000) 0.000 13.426 ( -0.000 0.000 0.000) 0.000 13.826 ( -0.000 0.000 0.000) 0.000 13.826 ( -0.000 0.000 0.000) 0.000 14.198 ( -0.000 0.000 0.000) 0.000 14.571 ( -0.000 0.000 0.000) 0.000 14.571 ( -0.000 0.000 0.000) 0.000 14.965 ( -0.000 0.000 0.000) 0.000 14.965 ( -0.000 0.000 0.000) 0.000 16.113 ( -0.000 0.000 0.000) 0.000 16.455 ( -0.000 0.000 0.000) 0.000 17.457 ( -0.000 0.000 0.000) 0.000 17.768 ( -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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 0.000 -0.000 33.440) 33.440 0.761 ( 0.000 -0.000 33.440) 33.440 1.333 ( 0.000 -0.000 58.638) 58.638 2.545 ( 0.000 -0.000 5.105) 5.105 2.545 ( 0.000 -0.000 5.105) 5.105 2.590 ( 0.000 -0.000 9.174) 9.174 4.719 ( -0.000 0.000 -14.089) 14.089 4.864 ( -0.000 0.000 -3.263) 3.263 5.138 ( 0.000 -0.000 2.035) 2.035 5.138 ( 0.000 -0.000 2.035) 2.035 5.212 ( 0.000 -0.000 8.481) 8.481 8.068 ( -0.000 0.000 -6.925) 6.925 8.068 ( -0.000 0.000 -6.925) 6.925 8.151 ( -0.000 0.000 -1.974) 1.974 8.900 ( 0.000 -0.000 8.195) 8.195 9.352 ( -0.000 0.000 -0.940) 0.940 9.352 ( -0.000 0.000 -0.940) 0.940 9.357 ( 0.000 -0.000 0.549) 0.549 9.442 ( -0.000 0.000 -12.508) 12.508 9.552 ( -0.000 0.000 -1.074) 1.074 9.671 ( 0.000 -0.000 8.342) 8.342 9.671 ( 0.000 -0.000 8.342) 8.342 9.751 ( 0.000 -0.000 16.069) 16.069 10.698 ( 0.000 -0.000 3.608) 3.608 10.698 ( 0.000 -0.000 3.608) 3.608 11.549 ( 0.000 -0.000 0.079) 0.079 11.549 ( 0.000 -0.000 0.079) 0.079 11.636 ( 0.000 -0.000 7.691) 7.691 13.163 ( -0.000 0.000 -0.571) 0.571 13.222 ( 0.000 -0.000 3.966) 3.966 13.222 ( 0.000 -0.000 3.966) 3.966 13.329 ( 0.000 -0.000 5.959) 5.959 13.944 ( -0.000 0.000 -3.849) 3.849 13.987 ( -0.000 0.000 -0.391) 0.391 14.541 ( -0.000 0.000 -1.119) 1.119 14.541 ( -0.000 0.000 -1.119) 1.119 15.308 ( -0.000 0.000 -0.356) 0.356 15.308 ( -0.000 0.000 -0.356) 0.356 15.356 ( 0.000 -0.000 3.972) 3.972 16.662 ( 0.000 -0.000 1.619) 1.619 17.352 ( -0.000 0.000 -1.966) 1.966 17.821 ( -0.000 0.000 -2.662) 2.662 ======================= 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( -5.608 5.608 30.979) 31.979 1.209 ( -7.007 7.007 29.286) 30.917 2.217 ( -19.708 19.708 47.478) 55.054 2.517 ( 5.331 -5.331 5.796) 9.510 2.689 ( -6.517 6.517 7.424) 11.835 2.810 ( -5.633 5.633 11.881) 14.305 4.520 ( 2.868 -2.868 -14.885) 15.427 4.742 ( 6.547 -6.547 -4.715) 10.390 5.132 ( 1.321 -1.321 1.636) 2.483 5.167 ( -0.381 0.381 2.600) 2.655 5.417 ( -6.486 6.486 11.540) 14.741 7.782 ( 10.619 -10.619 -10.228) 18.170 8.034 ( -4.795 4.795 -9.581) 11.737 8.290 ( -8.788 8.788 -2.901) 12.763 8.901 ( 7.543 -7.543 4.344) 11.518 9.215 ( 3.962 -3.962 -12.457) 13.659 9.275 ( 3.310 -3.310 -1.768) 5.004 9.365 ( -1.419 1.419 -3.775) 4.275 9.455 ( -6.321 6.321 -0.394) 8.948 9.586 ( -3.327 3.327 -0.655) 4.751 9.722 ( 4.761 -4.761 10.260) 12.272 9.818 ( -3.129 3.129 13.230) 13.950 10.013 ( -4.087 4.087 23.768) 24.460 10.766 ( -1.995 1.995 3.837) 4.762 10.804 ( -3.838 3.838 5.194) 7.513 11.513 ( 2.793 -2.793 -0.380) 3.968 11.572 ( -2.354 2.354 -1.337) 3.588 11.771 ( -2.080 2.080 10.864) 11.255 13.102 ( 8.947 -8.947 5.920) 13.969 13.191 ( -1.478 1.478 1.401) 2.516 13.279 ( -0.065 0.065 5.780) 5.781 13.564 ( -8.137 8.137 7.615) 13.798 13.887 ( 0.231 -0.231 -5.622) 5.632 13.969 ( 0.736 -0.736 -0.993) 1.438 14.525 ( 0.063 -0.063 -1.363) 1.366 14.526 ( -0.014 0.014 -1.294) 1.294 15.245 ( 3.081 -3.081 -2.022) 4.804 15.280 ( 1.791 -1.791 -1.180) 2.794 15.494 ( -5.748 5.748 5.997) 10.101 16.688 ( 0.083 -0.083 2.351) 2.354 17.324 ( -0.554 0.554 -3.579) 3.664 17.804 ( -1.187 1.187 -3.569) 3.944 ======================= 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.671 ( -8.123 8.123 27.492) 29.795 1.685 ( -8.510 8.510 23.746) 26.621 2.458 ( 5.844 -5.844 6.270) 10.374 2.873 ( -9.494 9.494 5.642) 14.564 3.049 ( -3.847 3.847 10.307) 11.655 3.250 ( -21.663 21.663 38.154) 48.932 4.281 ( 4.550 -4.550 -12.046) 13.657 4.493 ( 9.893 -9.893 -5.641) 15.085 5.133 ( -0.742 0.742 0.075) 1.052 5.214 ( -1.141 1.141 2.595) 3.056 5.695 ( -6.087 6.087 10.618) 13.670 7.423 ( 10.549 -10.549 -11.036) 18.556 8.049 ( -6.409 6.409 -10.674) 14.004 8.411 ( -4.444 4.444 -3.828) 7.359 8.703 ( 10.846 -10.846 0.862) 15.362 9.003 ( -0.728 0.728 -15.688) 15.722 9.191 ( 2.340 -2.340 -1.114) 3.492 9.355 ( 1.205 -1.205 -0.482) 1.771 9.540 ( -2.052 2.052 -2.639) 3.923 9.709 ( 6.261 -6.261 9.822) 13.224 9.739 ( -8.722 8.722 4.317) 13.068 10.102 ( -8.980 8.980 12.053) 17.509 10.424 ( -6.903 6.903 25.564) 27.365 10.858 ( -2.502 2.502 3.104) 4.706 10.939 ( -1.664 1.664 6.933) 7.321 11.423 ( 4.025 -4.025 -1.772) 5.962 11.607 ( -3.697 3.697 -5.384) 7.504 11.935 ( -0.016 0.016 12.304) 12.304 12.979 ( 8.329 -8.329 6.802) 13.602 13.259 ( -2.309 2.309 2.808) 4.306 13.349 ( 0.100 -0.100 6.507) 6.508 13.819 ( -0.344 0.344 -6.075) 6.094 13.830 ( -7.397 7.397 8.361) 13.391 13.935 ( 1.255 -1.255 -0.928) 2.002 14.518 ( -0.525 0.525 -0.394) 0.840 14.518 ( -0.481 0.481 -1.047) 1.249 15.138 ( 3.233 -3.233 -4.428) 6.365 15.201 ( 3.366 -3.366 -2.480) 5.367 15.715 ( -6.957 6.957 6.986) 12.067 16.690 ( 2.414 -2.414 2.187) 4.054 17.311 ( -2.514 2.514 -4.380) 5.641 17.786 ( -1.003 1.003 -4.171) 4.405 ======================= 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.092 ( -7.078 7.078 16.480) 19.282 2.128 ( -6.132 6.132 24.073) 25.587 2.406 ( 5.629 -5.629 8.077) 11.341 3.081 ( -4.930 4.930 3.082) 7.623 3.184 ( 0.060 -0.060 5.690) 5.691 4.073 ( 3.829 -3.829 -7.022) 8.867 4.101 ( -19.523 19.523 27.436) 38.923 4.210 ( 8.949 -8.949 -5.536) 13.813 5.169 ( -3.095 3.095 -1.583) 4.654 5.264 ( -1.411 1.411 0.573) 2.076 5.885 ( -1.895 1.895 6.918) 7.419 7.067 ( 10.056 -10.056 -11.205) 18.105 8.082 ( -5.989 5.989 -7.645) 11.410 8.399 ( 0.961 -0.961 -3.870) 4.101 8.488 ( 7.213 -7.213 -0.943) 10.244 8.955 ( -7.224 7.224 -9.458) 13.922 9.152 ( 0.274 -0.274 -1.098) 1.164 9.279 ( 3.812 -3.812 -3.269) 6.305 9.534 ( 0.208 -0.208 -0.954) 0.999 9.670 ( 6.875 -6.875 9.857) 13.845 9.996 ( -7.444 7.444 6.788) 12.526 10.456 ( -13.249 13.249 5.590) 19.552 10.826 ( -6.276 6.276 15.766) 18.093 10.941 ( -2.074 2.074 2.431) 3.810 11.024 ( 1.738 -1.738 8.165) 8.527 11.303 ( 3.998 -3.998 -3.172) 6.483 11.616 ( -3.188 3.188 -4.865) 6.633 12.006 ( 5.980 -5.980 11.113) 13.965 12.886 ( 7.043 -7.043 7.444) 12.434 13.345 ( -2.471 2.471 2.381) 4.228 13.411 ( 0.036 -0.036 4.547) 4.547 13.786 ( -1.492 1.492 -2.982) 3.653 13.883 ( 1.721 -1.721 -1.929) 3.105 14.071 ( -5.345 5.345 7.335) 10.533 14.526 ( -1.235 1.235 -0.966) 1.995 14.549 ( -1.118 1.118 2.518) 2.973 15.012 ( 2.437 -2.437 -5.821) 6.765 15.083 ( 3.928 -3.928 -3.508) 6.570 15.938 ( -6.133 6.133 5.895) 10.487 16.625 ( 5.076 -5.076 1.830) 7.408 17.339 ( -4.315 4.315 -4.858) 7.800 17.757 ( -0.784 0.784 -4.311) 4.451 ======================= 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.307 ( -0.679 0.679 4.309) 4.415 2.407 ( 4.653 -4.653 11.797) 13.509 2.425 ( 1.786 -1.786 17.045) 17.231 3.167 ( -0.332 0.332 3.662) 3.692 3.185 ( 2.688 -2.688 1.850) 4.227 3.983 ( -0.127 0.127 -0.811) 0.830 4.009 ( 3.740 -3.740 -3.707) 6.458 4.629 ( -7.037 7.037 7.866) 12.685 5.225 ( -3.619 3.619 -2.317) 5.619 5.273 ( -0.630 0.630 -3.457) 3.570 5.951 ( 2.226 -2.226 6.490) 7.213 6.784 ( 3.600 -3.600 -6.474) 8.236 8.163 ( -5.572 5.572 -0.420) 7.892 8.254 ( 4.089 -4.089 -6.005) 8.336 8.449 ( -1.120 1.120 -0.210) 1.598 9.044 ( -3.981 3.981 -3.820) 6.804 9.135 ( -0.567 0.567 -3.486) 3.577 9.152 ( 0.322 -0.322 -3.982) 4.008 9.526 ( 0.695 -0.695 1.673) 1.940 9.634 ( 6.262 -6.262 10.423) 13.678 10.171 ( -0.989 0.989 5.512) 5.686 10.786 ( -13.091 13.091 -0.581) 18.523 10.987 ( -0.993 0.993 0.525) 1.499 10.998 ( 4.079 -4.079 -4.918) 7.581 11.000 ( -1.229 1.229 1.269) 2.152 11.191 ( 2.200 -2.200 -3.980) 5.052 11.717 ( -2.685 2.685 11.854) 12.447 11.916 ( 11.301 -11.301 8.982) 18.333 12.837 ( 5.192 -5.192 8.594) 11.303 13.408 ( -1.710 1.710 0.073) 2.420 13.438 ( 0.421 -0.421 0.817) 1.011 13.814 ( 1.210 -1.210 -4.049) 4.396 13.818 ( -1.540 1.540 2.013) 2.966 14.209 ( -0.899 0.899 3.780) 3.988 14.543 ( -1.359 1.359 -1.943) 2.734 14.599 ( 0.572 -0.572 3.576) 3.666 14.932 ( -0.912 0.912 -3.369) 3.608 14.973 ( 1.957 -1.957 -2.754) 3.905 16.090 ( -2.681 2.681 1.544) 4.093 16.540 ( 4.547 -4.547 4.673) 7.949 17.375 ( -4.032 4.032 -6.222) 8.440 17.733 ( -1.220 1.220 -3.561) 3.957 ======================= 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.254 ( 8.063 -8.063 -3.521) 11.935 2.382 ( 13.206 -13.206 6.751) 19.858 2.384 ( 5.165 -5.165 9.237) 11.776 3.141 ( 2.100 -2.100 -0.936) 3.114 3.209 ( 1.647 -1.647 4.979) 5.497 3.976 ( -3.085 3.085 -0.741) 4.425 4.064 ( -4.713 4.713 5.367) 8.558 4.510 ( 14.501 -14.501 -11.736) 23.628 5.220 ( 0.207 -0.207 -6.203) 6.210 5.262 ( -1.388 1.388 -1.890) 2.725 5.936 ( 3.716 -3.716 2.936) 6.020 6.850 ( -8.689 8.689 5.586) 13.498 8.146 ( -0.091 0.091 -5.246) 5.247 8.322 ( -4.758 4.758 7.537) 10.104 8.443 ( 0.431 -0.431 -1.805) 1.905 8.992 ( -4.047 4.047 -11.136) 12.521 9.087 ( -0.285 0.285 -6.562) 6.575 9.258 ( -2.741 2.741 7.890) 8.791 9.543 ( 0.399 -0.399 3.354) 3.401 9.629 ( 4.492 -4.492 10.326) 12.124 10.141 ( 5.907 -5.907 -0.270) 8.358 10.719 ( 7.659 -7.659 -17.990) 20.999 10.975 ( 1.140 -1.140 -1.551) 2.237 10.978 ( -2.599 2.599 1.001) 3.809 10.985 ( 5.489 -5.489 -2.488) 8.152 11.153 ( -6.151 6.151 -4.229) 9.672 11.765 ( 8.259 -8.259 5.870) 13.072 11.909 ( 0.610 -0.610 14.250) 14.276 12.848 ( 3.471 -3.471 10.497) 11.588 13.405 ( 2.147 -2.147 -1.491) 3.383 13.419 ( 0.476 -0.476 -0.702) 0.973 13.753 ( -1.379 1.379 -6.363) 6.655 13.882 ( -0.649 0.649 4.362) 4.458 14.180 ( 4.411 -4.411 -1.671) 6.459 14.531 ( -0.374 0.374 -3.351) 3.392 14.586 ( 2.207 -2.207 0.825) 3.229 14.960 ( -2.343 2.343 -0.348) 3.332 14.993 ( -4.026 4.026 2.768) 6.331 16.059 ( 3.870 -3.870 -3.743) 6.631 16.564 ( 0.385 -0.385 8.437) 8.455 17.370 ( -2.249 2.249 -7.012) 7.699 17.738 ( -2.303 2.303 -2.646) 4.196 ======================= 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.901 ( 15.818 -15.818 -7.812) 23.695 2.054 ( 19.460 -19.460 2.161) 27.606 2.411 ( 2.228 -2.228 8.748) 9.298 3.028 ( 4.394 -4.394 -7.019) 9.374 3.154 ( 6.134 -6.134 -0.361) 8.682 3.847 ( 28.357 -28.357 -15.876) 43.131 4.119 ( -8.672 8.672 1.423) 12.346 4.290 ( -7.462 7.462 8.849) 13.772 5.147 ( 0.141 -0.141 -5.317) 5.321 5.244 ( 1.161 -1.161 -1.112) 1.983 5.839 ( 6.186 -6.186 -1.621) 8.897 7.174 ( -11.537 11.537 8.347) 18.327 8.104 ( -1.259 1.259 -7.098) 7.318 8.473 ( -5.383 5.383 0.809) 7.655 8.507 ( -0.463 0.463 12.432) 12.449 9.023 ( -7.906 7.906 -7.755) 13.606 9.024 ( -2.453 2.453 -8.192) 8.896 9.371 ( 1.098 -1.098 8.422) 8.565 9.574 ( 0.254 -0.254 3.181) 3.202 9.661 ( 2.874 -2.874 9.416) 10.256 9.940 ( 8.701 -8.701 -4.592) 13.134 10.309 ( 9.037 -9.037 -19.948) 23.691 10.689 ( 15.741 -15.741 -3.837) 22.590 10.915 ( 2.314 -2.314 -2.035) 3.854 10.981 ( 2.612 -2.612 1.530) 3.998 11.304 ( -6.912 6.912 0.516) 9.789 11.685 ( 2.032 -2.032 -1.354) 3.177 11.965 ( 4.961 -4.961 6.711) 9.709 12.910 ( 2.266 -2.266 11.623) 12.057 13.322 ( 3.011 -3.011 -2.110) 4.752 13.372 ( 2.952 -2.952 -0.580) 4.215 13.753 ( -4.795 4.795 -5.659) 8.833 13.935 ( 0.094 -0.094 3.997) 4.000 14.000 ( 7.497 -7.497 -5.273) 11.841 14.507 ( -0.678 0.678 -2.351) 2.539 14.546 ( 1.398 -1.398 -0.106) 1.980 15.045 ( -4.484 4.484 0.477) 6.360 15.129 ( -3.658 3.658 4.754) 7.025 15.879 ( 7.108 -7.108 -4.986) 11.221 16.657 ( -0.107 0.107 6.723) 6.724 17.336 ( -1.275 1.275 -5.296) 5.594 17.769 ( -2.664 2.664 -2.243) 4.385 ======================= 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.422 ( 18.866 -18.866 -7.211) 27.638 1.596 ( 22.534 -22.534 0.725) 31.876 2.465 ( 1.300 -1.300 7.475) 7.698 2.809 ( 6.006 -6.006 -9.489) 12.735 2.829 ( 25.263 -25.263 -14.189) 38.442 3.076 ( 20.562 -20.562 -1.697) 29.129 4.363 ( -11.190 11.190 1.239) 15.873 4.555 ( -7.681 7.681 6.778) 12.804 5.105 ( -0.316 0.316 -2.446) 2.487 5.201 ( 2.025 -2.025 0.243) 2.874 5.621 ( 10.270 -10.270 -3.290) 14.892 7.526 ( -11.850 11.850 7.659) 18.426 8.047 ( -2.732 2.732 -9.765) 10.501 8.545 ( 7.386 -7.386 7.270) 12.726 8.670 ( -8.418 8.418 2.547) 12.174 9.072 ( -7.606 7.606 -3.011) 11.170 9.165 ( -8.799 8.799 -0.685) 12.462 9.399 ( 2.783 -2.783 4.492) 5.972 9.595 ( 0.906 -0.906 2.239) 2.579 9.686 ( 3.340 -3.340 6.692) 8.191 9.692 ( 7.594 -7.594 -5.118) 11.896 9.916 ( 7.633 -7.633 -14.708) 18.244 10.265 ( 18.218 -18.218 -1.843) 25.830 10.831 ( 3.261 -3.261 -1.794) 4.948 10.908 ( 4.817 -4.817 0.571) 6.836 11.444 ( -3.772 3.772 2.968) 6.105 11.617 ( 0.710 -0.710 -5.306) 5.400 11.862 ( 7.207 -7.207 1.107) 10.252 12.998 ( 0.890 -0.890 10.005) 10.083 13.242 ( 2.148 -2.148 -1.425) 3.356 13.285 ( 2.984 -2.984 -2.484) 4.897 13.756 ( 8.382 -8.382 -4.950) 12.846 13.829 ( -5.111 5.111 -2.191) 7.552 13.966 ( 0.158 -0.158 2.137) 2.149 14.512 ( -1.133 1.133 -0.610) 1.714 14.528 ( 0.100 -0.100 -0.145) 0.202 15.150 ( -4.325 4.325 0.237) 6.120 15.244 ( -2.171 2.171 3.588) 4.722 15.656 ( 7.780 -7.780 -4.090) 11.738 16.697 ( 1.167 -1.167 2.582) 3.064 17.324 ( -1.366 1.366 -1.904) 2.712 17.801 ( -2.114 2.114 -1.559) 3.371 ======================= 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( 20.498 -20.498 0.000) 28.988 1.079 ( 23.829 -23.829 0.000) 33.700 1.927 ( 40.577 -40.577 0.000) 57.384 2.497 ( 0.682 -0.682 0.000) 0.965 2.608 ( 5.225 -5.225 0.000) 7.390 2.770 ( 10.935 -10.935 0.000) 15.464 4.620 ( -10.686 10.686 0.000) 15.113 4.753 ( -6.145 6.145 0.000) 8.691 5.102 ( -0.430 0.430 0.000) 0.608 5.161 ( 1.857 -1.857 0.000) 2.626 5.360 ( 10.014 -10.014 0.000) 14.163 7.845 ( -11.177 11.177 0.000) 15.807 8.046 ( -3.506 3.506 0.000) 4.958 8.390 ( 8.839 -8.839 0.000) 12.500 8.829 ( -3.612 3.612 0.000) 5.108 9.233 ( -6.675 6.675 0.000) 9.440 9.347 ( 2.482 -2.482 0.000) 3.509 9.378 ( -8.624 8.624 0.000) 12.196 9.487 ( 6.013 -6.013 0.000) 8.504 9.612 ( 0.312 -0.312 0.000) 0.441 9.645 ( 3.660 -3.660 0.000) 5.175 9.698 ( 4.210 -4.210 0.000) 5.953 9.875 ( 15.056 -15.056 0.000) 21.293 10.740 ( 3.432 -3.432 0.000) 4.853 10.793 ( 5.226 -5.226 0.000) 7.391 11.532 ( -1.516 1.516 0.000) 2.144 11.556 ( 0.573 -0.573 0.000) 0.810 11.708 ( 6.446 -6.446 0.000) 9.116 13.069 ( -1.092 1.092 0.000) 1.544 13.199 ( 1.060 -1.060 0.000) 1.500 13.208 ( 1.658 -1.658 0.000) 2.344 13.536 ( 8.189 -8.189 0.000) 11.581 13.917 ( -3.432 3.432 0.000) 4.853 13.978 ( -0.168 0.168 0.000) 0.238 14.534 ( -0.914 0.914 0.000) 1.292 14.534 ( -0.583 0.583 0.000) 0.825 15.236 ( -3.191 3.191 0.000) 4.513 15.299 ( -0.851 0.851 0.000) 1.203 15.467 ( 6.485 -6.485 0.000) 9.171 16.677 ( 1.367 -1.367 0.000) 1.933 17.345 ( -1.090 1.090 0.000) 1.542 17.829 ( -1.225 1.225 0.000) 1.732 ======================= 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.476 ( 0.000 -0.000 30.040) 30.040 1.476 ( 0.000 -0.000 30.040) 30.040 2.591 ( 0.000 -0.000 53.217) 53.217 2.689 ( 0.000 -0.000 7.333) 7.333 2.689 ( 0.000 -0.000 7.333) 7.333 2.870 ( 0.000 -0.000 15.257) 15.257 4.399 ( -0.000 0.000 -11.976) 11.976 4.755 ( -0.000 0.000 -6.495) 6.495 5.184 ( 0.000 -0.000 1.446) 1.446 5.184 ( 0.000 -0.000 1.446) 1.446 5.482 ( 0.000 -0.000 15.403) 15.403 7.871 ( -0.000 0.000 -9.756) 9.756 7.871 ( -0.000 0.000 -9.756) 9.756 8.008 ( -0.000 0.000 -10.558) 10.558 9.058 ( -0.000 0.000 -20.924) 20.924 9.081 ( 0.000 -0.000 4.889) 4.889 9.291 ( -0.000 0.000 -4.170) 4.170 9.291 ( -0.000 0.000 -4.170) 4.170 9.374 ( 0.000 -0.000 0.944) 0.944 9.523 ( -0.000 0.000 -1.421) 1.421 9.962 ( 0.000 -0.000 16.871) 16.871 9.962 ( 0.000 -0.000 16.871) 16.871 10.255 ( 0.000 -0.000 28.159) 28.159 10.793 ( 0.000 -0.000 4.400) 4.400 10.793 ( 0.000 -0.000 4.400) 4.400 11.551 ( 0.000 -0.000 0.003) 0.003 11.551 ( 0.000 -0.000 0.003) 0.003 11.877 ( 0.000 -0.000 13.421) 13.421 13.195 ( 0.000 -0.000 3.790) 3.790 13.358 ( 0.000 -0.000 8.291) 8.291 13.358 ( 0.000 -0.000 8.291) 8.291 13.519 ( 0.000 -0.000 10.749) 10.749 13.816 ( -0.000 0.000 -7.601) 7.601 13.957 ( -0.000 0.000 -2.010) 2.010 14.507 ( -0.000 0.000 -1.813) 1.813 14.507 ( -0.000 0.000 -1.813) 1.813 15.281 ( -0.000 0.000 -2.414) 2.414 15.281 ( -0.000 0.000 -2.414) 2.414 15.475 ( 0.000 -0.000 6.339) 6.339 16.722 ( 0.000 -0.000 3.877) 3.877 17.252 ( -0.000 0.000 -7.651) 7.651 17.748 ( -0.000 0.000 -3.681) 3.681 ======================= 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.833 ( -3.450 3.450 25.468) 25.932 1.857 ( -5.054 5.054 28.140) 29.033 2.696 ( 5.915 -5.915 9.726) 12.829 2.804 ( -3.427 3.427 8.448) 9.740 3.098 ( -3.223 3.223 13.904) 14.632 3.313 ( -12.541 12.541 43.322) 46.812 4.260 ( 3.060 -3.060 -6.756) 8.024 4.602 ( 6.125 -6.125 -7.853) 11.692 5.163 ( 1.899 -1.899 0.490) 2.729 5.202 ( -1.003 1.003 -0.216) 1.435 5.718 ( -3.864 3.864 15.190) 16.143 7.540 ( 11.277 -11.277 -11.310) 19.551 7.815 ( -4.225 4.225 -8.944) 10.756 8.120 ( -12.621 12.621 -9.983) 20.450 8.794 ( 1.519 -1.519 -21.647) 21.754 8.951 ( 9.377 -9.377 -1.400) 13.335 9.214 ( 1.917 -1.917 -3.861) 4.718 9.312 ( -3.044 3.044 -4.533) 6.251 9.444 ( -4.115 4.115 -0.027) 5.820 9.571 ( -5.977 5.977 -0.699) 8.482 10.046 ( 8.609 -8.609 17.749) 21.524 10.179 ( -1.609 1.609 17.985) 18.129 10.616 ( -2.324 2.324 27.328) 27.525 10.854 ( -1.284 1.284 3.673) 4.097 10.935 ( -6.259 6.259 8.112) 12.007 11.502 ( 3.748 -3.748 -0.894) 5.375 11.535 ( 0.732 -0.732 -2.091) 2.333 12.062 ( -1.650 1.650 14.867) 15.049 13.245 ( 0.975 -0.975 4.090) 4.316 13.314 ( 7.911 -7.911 10.513) 15.353 13.451 ( 1.068 -1.068 9.228) 9.351 13.729 ( -0.743 0.743 -7.993) 8.062 13.772 ( -7.188 7.188 10.823) 14.849 13.939 ( 0.287 -0.287 -0.378) 0.554 14.490 ( -0.381 0.381 -1.922) 1.996 14.494 ( -0.748 0.748 -1.243) 1.632 15.181 ( 4.401 -4.401 -4.117) 7.462 15.224 ( 1.837 -1.837 -4.116) 4.868 15.634 ( -6.365 6.365 6.217) 10.940 16.769 ( 0.802 -0.802 5.210) 5.332 17.169 ( -2.204 2.204 -10.689) 11.135 17.713 ( -0.722 0.722 -4.503) 4.618 ======================= 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.163 ( -3.817 3.817 17.276) 18.099 2.307 ( -6.421 6.421 27.771) 29.218 2.680 ( 6.676 -6.676 13.724) 16.658 2.995 ( -5.780 5.780 5.771) 10.006 3.270 ( 0.206 -0.206 9.721) 9.725 4.033 ( -12.803 12.803 25.643) 31.391 4.121 ( 3.550 -3.550 1.286) 5.183 4.335 ( 8.781 -8.781 -8.503) 15.050 5.140 ( 0.451 -0.451 1.021) 1.204 5.217 ( -1.598 1.598 -2.846) 3.634 5.934 ( -1.952 1.952 10.917) 11.261 7.166 ( 10.544 -10.544 -12.184) 19.257 7.856 ( -6.858 6.858 -5.895) 11.350 8.276 ( -7.329 7.329 -5.342) 11.660 8.545 ( 0.367 -0.367 -17.289) 17.297 8.764 ( 2.711 -2.711 -2.615) 4.641 9.140 ( 0.965 -0.965 -3.596) 3.846 9.262 ( 0.844 -0.844 -9.295) 9.371 9.504 ( -1.949 1.949 -0.376) 2.782 9.795 ( -12.714 12.714 1.252) 18.024 10.024 ( 10.371 -10.371 17.391) 22.750 10.414 ( -2.489 2.489 14.869) 15.280 10.875 ( -2.172 2.172 9.878) 10.344 10.925 ( -1.752 1.752 2.572) 3.572 11.192 ( 0.971 -0.971 15.062) 15.124 11.377 ( 5.289 -5.289 -2.773) 7.978 11.519 ( -3.803 3.803 2.178) 5.802 12.237 ( 1.791 -1.791 14.565) 14.784 13.181 ( 8.651 -8.651 8.607) 14.959 13.328 ( -0.336 0.336 2.441) 2.487 13.474 ( 1.983 -1.983 0.820) 2.922 13.724 ( -2.465 2.465 1.427) 3.767 13.906 ( 2.137 -2.137 0.279) 3.036 14.045 ( -5.466 5.466 9.919) 12.576 14.482 ( -0.955 0.955 -2.183) 2.567 14.539 ( -2.791 2.791 2.917) 4.908 15.021 ( 4.424 -4.424 -6.210) 8.815 15.112 ( 3.100 -3.100 -5.548) 7.071 15.855 ( -6.908 6.908 5.507) 11.215 16.773 ( 4.195 -4.195 5.034) 7.781 17.134 ( -5.649 5.649 -10.969) 13.570 17.676 ( -1.086 1.086 -5.662) 5.867 ======================= 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.353 ( -0.800 0.800 6.887) 6.980 2.710 ( -0.401 0.401 26.891) 26.897 2.715 ( 6.708 -6.708 17.876) 20.237 3.163 ( -4.359 4.359 4.044) 7.372 3.296 ( 4.257 -4.257 4.257) 7.374 3.977 ( 2.691 -2.691 -3.576) 5.222 4.065 ( 6.431 -6.431 -7.227) 11.616 4.548 ( -8.901 8.901 10.481) 16.380 5.176 ( -0.858 0.858 4.040) 4.218 5.200 ( -1.129 1.129 -5.869) 6.082 6.067 ( -0.142 0.142 9.617) 9.619 6.809 ( 7.953 -7.953 -11.758) 16.272 7.991 ( -8.622 8.622 -0.720) 12.215 8.231 ( 1.924 -1.924 -9.104) 9.502 8.451 ( -0.031 0.031 -0.640) 0.642 8.848 ( -10.172 10.172 -1.510) 14.465 9.079 ( 2.591 -2.591 -13.958) 14.431 9.085 ( 0.228 -0.228 -4.415) 4.427 9.542 ( -1.062 1.062 1.473) 2.104 9.982 ( 10.372 -10.372 16.948) 22.414 10.107 ( -11.591 11.591 3.087) 16.680 10.604 ( -3.185 3.185 7.644) 8.872 10.965 ( -0.506 0.506 0.619) 0.946 10.980 ( -1.358 1.358 0.563) 2.002 11.084 ( 8.123 -8.123 -6.044) 12.981 11.226 ( 4.347 -4.347 -3.794) 7.225 11.815 ( -5.252 5.252 21.434) 22.684 12.268 ( 9.001 -9.001 11.788) 17.349 13.101 ( 7.053 -7.053 9.328) 13.656 13.349 ( -1.466 1.466 -2.095) 2.948 13.436 ( -0.432 0.432 -2.916) 2.980 13.818 ( 3.737 -3.737 -3.470) 6.322 13.827 ( -1.522 1.522 7.103) 7.422 14.238 ( -2.264 2.264 7.632) 8.276 14.480 ( -1.405 1.405 -3.272) 3.828 14.659 ( -1.356 1.356 6.890) 7.152 14.872 ( 1.188 -1.188 -6.571) 6.782 14.981 ( 2.576 -2.576 -5.188) 6.340 16.036 ( -4.266 4.266 3.158) 6.810 16.720 ( 5.019 -5.019 5.962) 9.269 17.157 ( -6.378 6.378 -10.137) 13.568 17.642 ( -1.916 1.916 -5.946) 6.534 ======================= 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.367 ( 3.539 -3.539 1.199) 5.147 2.709 ( 10.706 -10.706 14.090) 20.683 2.816 ( 13.080 -13.080 16.109) 24.529 3.208 ( 4.500 -4.500 -0.824) 6.417 3.297 ( -0.956 0.956 7.151) 7.277 3.926 ( 0.485 -0.485 -3.188) 3.261 3.959 ( -5.731 5.731 -3.396) 8.787 4.637 ( 4.396 -4.396 -3.732) 7.251 5.144 ( -0.428 0.428 -6.593) 6.621 5.234 ( -0.296 0.296 2.763) 2.794 6.085 ( 6.426 -6.426 3.337) 9.681 6.701 ( -6.798 6.798 -0.893) 9.656 8.127 ( 1.025 -1.025 -1.299) 1.947 8.220 ( -9.842 9.842 4.333) 14.577 8.457 ( 0.992 -0.992 0.625) 1.536 8.784 ( 1.026 -1.026 -17.452) 17.512 9.019 ( 0.761 -0.761 -5.724) 5.824 9.171 ( -11.087 11.087 3.356) 16.034 9.584 ( -0.441 0.441 2.841) 2.909 9.944 ( 9.624 -9.624 16.287) 21.226 10.276 ( 2.144 -2.144 3.525) 4.650 10.723 ( 9.661 -9.661 -15.841) 20.919 10.774 ( -10.179 10.179 -0.363) 14.401 10.989 ( 1.191 -1.191 -0.044) 1.685 11.004 ( -1.131 1.131 -0.626) 1.718 11.108 ( 3.372 -3.372 -2.995) 5.632 12.099 ( 0.466 -0.466 17.116) 17.129 12.113 ( 13.637 -13.637 7.477) 20.685 13.090 ( 4.793 -4.793 12.463) 14.187 13.359 ( -2.949 2.949 -3.947) 5.742 13.422 ( 0.080 -0.080 -1.588) 1.592 13.680 ( 2.709 -2.709 -7.561) 8.476 13.926 ( -0.328 0.328 6.535) 6.552 14.277 ( 4.010 -4.010 1.960) 6.000 14.465 ( -1.263 1.263 -4.668) 4.998 14.663 ( 3.438 -3.438 1.003) 4.965 14.910 ( -5.514 5.514 1.847) 8.013 14.913 ( -0.625 0.625 -2.267) 2.433 16.088 ( 1.113 -1.113 -0.652) 1.704 16.717 ( 3.094 -3.094 9.879) 10.805 17.178 ( -5.676 5.676 -10.319) 13.073 17.636 ( -2.981 2.981 -4.649) 6.275 ======================= 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.183 ( 12.800 -12.800 -2.003) 18.212 2.554 ( 19.914 -19.914 6.260) 28.850 2.616 ( 7.316 -7.316 8.852) 13.616 3.074 ( 5.307 -5.307 -4.231) 8.616 3.294 ( 5.454 -5.454 1.506) 7.859 3.967 ( -5.345 5.345 -0.055) 7.559 4.149 ( -10.417 10.417 1.614) 14.820 4.291 ( 20.542 -20.542 -5.547) 29.576 5.091 ( -0.369 0.369 -3.830) 3.865 5.248 ( 0.358 -0.358 0.349) 0.614 5.954 ( 5.354 -5.354 -0.561) 7.593 6.965 ( -12.701 12.701 3.093) 18.226 8.134 ( 3.887 -3.887 5.325) 7.653 8.367 ( -0.513 0.513 -6.454) 6.495 8.512 ( -9.973 9.973 7.552) 15.998 8.729 ( -8.869 8.869 -8.367) 15.077 8.917 ( 2.132 -2.132 -6.958) 7.583 9.413 ( -5.651 5.651 4.323) 9.085 9.619 ( 0.131 -0.131 2.482) 2.488 9.921 ( 8.166 -8.166 15.436) 19.278 10.125 ( 10.350 -10.350 -0.837) 14.662 10.306 ( 9.908 -9.908 -18.139) 22.921 10.930 ( 8.689 -8.689 -1.593) 12.391 10.947 ( 1.989 -1.989 -0.743) 2.909 11.012 ( -4.007 4.007 1.945) 5.991 11.071 ( -8.896 8.896 -2.971) 12.927 11.873 ( 12.077 -12.077 2.859) 17.316 12.158 ( 5.499 -5.499 6.439) 10.096 13.134 ( 4.845 -4.845 12.360) 14.132 13.377 ( 2.749 -2.749 -0.781) 3.965 13.398 ( -1.235 1.235 -0.860) 1.946 13.566 ( -3.010 3.010 -9.011) 9.966 13.981 ( 0.401 -0.401 3.312) 3.360 14.133 ( 7.862 -7.862 -1.782) 11.261 14.450 ( -1.570 1.570 -2.842) 3.606 14.595 ( 2.950 -2.950 0.048) 4.172 14.953 ( -3.684 3.684 -0.222) 5.214 15.068 ( -5.536 5.536 2.668) 8.271 15.988 ( 5.867 -5.867 -1.962) 8.526 16.768 ( 2.373 -2.373 7.777) 8.470 17.195 ( -5.012 5.012 -6.896) 9.889 17.671 ( -3.479 3.479 -2.389) 5.470 ======================= 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.808 ( 18.230 -18.230 0.000) 25.782 2.111 ( 22.196 -22.196 0.000) 31.390 2.565 ( 2.910 -2.910 0.000) 4.115 2.898 ( 6.994 -6.994 0.000) 9.892 3.122 ( 10.126 -10.126 0.000) 14.320 3.674 ( 29.770 -29.770 0.000) 42.101 4.136 ( -9.293 9.293 0.000) 13.143 4.396 ( -9.663 9.663 0.000) 13.666 5.080 ( -0.511 0.511 0.000) 0.723 5.234 ( 1.005 -1.005 0.000) 1.421 5.813 ( 7.651 -7.651 0.000) 10.821 7.280 ( -13.387 13.387 0.000) 18.932 8.018 ( 4.518 -4.518 0.000) 6.389 8.481 ( -8.982 8.982 0.000) 12.702 8.756 ( 6.373 -6.373 0.000) 9.012 8.824 ( -11.143 11.143 0.000) 15.759 8.914 ( -10.954 10.954 0.000) 15.491 9.495 ( 0.738 -0.738 0.000) 1.044 9.628 ( 0.417 -0.417 0.000) 0.590 9.871 ( 10.746 -10.746 0.000) 15.196 9.911 ( 8.404 -8.404 0.000) 11.886 9.925 ( 6.252 -6.252 0.000) 8.841 10.642 ( 15.648 -15.648 0.000) 22.130 10.890 ( 2.691 -2.691 0.000) 3.805 11.002 ( 2.820 -2.820 0.000) 3.988 11.306 ( -9.517 9.517 0.000) 13.459 11.673 ( 6.509 -6.509 0.000) 9.205 12.038 ( 7.469 -7.469 0.000) 10.562 13.117 ( 3.333 -3.333 0.000) 4.714 13.298 ( 3.387 -3.387 0.000) 4.790 13.337 ( 3.593 -3.593 0.000) 5.081 13.666 ( -7.577 7.577 0.000) 10.715 13.927 ( 8.959 -8.959 0.000) 12.670 13.987 ( 0.507 -0.507 0.000) 0.717 14.474 ( -1.716 1.716 0.000) 2.427 14.543 ( 1.499 -1.499 0.000) 2.120 15.049 ( -4.672 4.672 0.000) 6.607 15.194 ( -4.102 4.102 0.000) 5.800 15.814 ( 8.031 -8.031 0.000) 11.357 16.757 ( 2.236 -2.236 0.000) 3.163 17.255 ( -3.437 3.437 0.000) 4.861 17.732 ( -3.087 3.087 0.000) 4.366 ======================= 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.067 ( 0.000 -0.000 21.847) 21.847 2.067 ( 0.000 -0.000 21.847) 21.847 2.872 ( 0.000 -0.000 9.445) 9.445 2.872 ( 0.000 -0.000 9.445) 9.445 3.244 ( 0.000 -0.000 17.675) 17.675 3.666 ( 0.000 -0.000 41.789) 41.789 4.262 ( 0.000 -0.000 0.373) 0.373 4.575 ( -0.000 0.000 -9.678) 9.678 5.170 ( -0.000 0.000 -3.191) 3.191 5.170 ( -0.000 0.000 -3.191) 3.191 5.882 ( 0.000 -0.000 19.971) 19.971 7.678 ( -0.000 0.000 -6.690) 6.690 7.678 ( -0.000 0.000 -6.690) 6.690 7.703 ( -0.000 0.000 -16.306) 16.306 8.571 ( -0.000 0.000 -20.876) 20.876 9.029 ( -0.000 0.000 -9.926) 9.926 9.184 ( -0.000 0.000 -5.043) 5.043 9.184 ( -0.000 0.000 -5.043) 5.043 9.397 ( 0.000 -0.000 1.110) 1.110 9.493 ( -0.000 0.000 -1.245) 1.245 10.373 ( 0.000 -0.000 18.709) 18.709 10.373 ( 0.000 -0.000 18.709) 18.709 10.880 ( 0.000 -0.000 3.437) 3.437 10.880 ( 0.000 -0.000 3.437) 3.437 10.963 ( 0.000 -0.000 34.155) 34.155 11.536 ( -0.000 0.000 -1.835) 1.835 11.536 ( -0.000 0.000 -1.835) 1.835 12.216 ( 0.000 -0.000 16.568) 16.568 13.251 ( -0.000 0.000 -2.782) 2.782 13.596 ( 0.000 -0.000 12.914) 12.914 13.596 ( 0.000 -0.000 12.914) 12.914 13.606 ( -0.000 0.000 -11.117) 11.117 13.791 ( 0.000 -0.000 13.131) 13.131 13.968 ( 0.000 -0.000 5.619) 5.619 14.462 ( -0.000 0.000 -2.294) 2.294 14.462 ( -0.000 0.000 -2.294) 2.294 15.188 ( -0.000 0.000 -5.989) 5.989 15.188 ( -0.000 0.000 -5.989) 5.989 15.621 ( 0.000 -0.000 6.593) 6.593 16.847 ( 0.000 -0.000 7.550) 7.550 16.997 ( -0.000 0.000 -15.124) 15.124 17.654 ( -0.000 0.000 -5.003) 5.003 ======================= 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.289 ( -1.145 1.145 14.262) 14.354 2.380 ( -8.610 8.610 17.204) 21.077 2.950 ( 3.210 -3.210 13.034) 13.802 3.009 ( -1.809 1.809 10.970) 11.264 3.427 ( 1.386 -1.386 15.351) 15.475 4.133 ( -3.541 3.541 25.486) 25.973 4.249 ( 3.289 -3.289 6.937) 8.352 4.392 ( 5.593 -5.593 -10.997) 13.546 5.136 ( -1.280 1.280 -5.572) 5.859 5.141 ( -1.447 1.447 -1.881) 2.780 6.087 ( 1.794 -1.794 17.678) 17.859 7.268 ( 11.483 -11.483 -13.583) 21.171 7.670 ( -4.494 4.494 -3.822) 7.416 7.926 ( -16.542 16.542 -6.160) 24.191 8.347 ( 0.977 -0.977 -15.909) 15.969 8.816 ( 4.859 -4.859 -11.476) 13.376 9.116 ( 1.002 -1.002 -4.466) 4.685 9.146 ( -0.715 0.715 -8.303) 8.365 9.453 ( -2.538 2.538 0.671) 3.651 9.557 ( -7.699 7.699 -0.487) 10.899 10.457 ( 8.972 -8.972 17.657) 21.743 10.574 ( -0.144 0.144 16.092) 16.093 10.927 ( -0.611 0.611 4.678) 4.757 10.929 ( -0.714 0.714 3.483) 3.626 11.391 ( 1.285 -1.285 15.555) 15.661 11.453 ( 4.254 -4.254 -3.944) 7.194 11.505 ( -3.968 3.968 11.638) 12.920 12.419 ( -0.706 0.706 16.757) 16.787 13.184 ( -1.228 1.228 -11.181) 11.315 13.456 ( 1.256 -1.256 -10.945) 11.089 13.600 ( 9.603 -9.603 14.299) 19.721 13.763 ( -1.091 1.091 12.914) 13.006 14.010 ( 2.143 -2.143 8.459) 8.986 14.047 ( -4.235 4.235 10.657) 12.225 14.439 ( -0.434 0.434 -2.871) 2.936 14.483 ( -3.966 3.966 0.620) 5.643 15.054 ( 4.447 -4.447 -7.040) 9.441 15.094 ( 1.645 -1.645 -7.265) 7.629 15.774 ( -5.780 5.780 6.972) 10.744 16.836 ( -1.369 1.369 -15.317) 15.439 16.944 ( -0.859 0.859 6.980) 7.085 17.593 ( -0.237 0.237 -6.587) 6.596 ======================= 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.418 ( -0.127 0.127 6.280) 6.283 2.816 ( -13.724 13.724 14.694) 24.344 3.036 ( 3.771 -3.771 15.764) 16.642 3.172 ( -0.593 0.593 11.752) 11.782 3.487 ( 6.406 -6.406 9.447) 13.089 4.065 ( 9.155 -9.155 -2.860) 13.260 4.118 ( 6.779 -6.779 -10.573) 14.272 4.502 ( -5.166 5.166 10.567) 12.846 5.100 ( -1.477 1.477 -6.365) 6.699 5.222 ( -2.549 2.549 6.090) 7.077 6.198 ( 2.266 -2.266 12.837) 13.231 6.872 ( 10.183 -10.183 -14.048) 20.118 7.789 ( -8.256 8.256 -0.713) 11.697 8.182 ( 0.717 -0.717 -3.867) 3.998 8.281 ( -14.486 14.486 -3.015) 20.707 8.638 ( -2.278 2.278 -10.131) 10.631 9.005 ( 3.991 -3.991 -10.276) 11.724 9.050 ( 0.776 -0.776 -3.689) 3.849 9.513 ( -2.406 2.406 0.719) 3.478 9.810 ( -13.997 13.997 0.293) 19.798 10.424 ( 10.739 -10.739 17.015) 22.807 10.727 ( 0.750 -0.750 12.127) 12.173 10.972 ( 0.275 -0.275 2.159) 2.193 10.976 ( 0.310 -0.310 1.820) 1.872 11.206 ( 9.035 -9.035 -7.562) 14.847 11.282 ( 5.206 -5.206 -5.892) 9.430 11.960 ( -6.289 6.289 27.743) 29.133 12.565 ( 4.628 -4.628 13.999) 15.453 13.079 ( -3.229 3.229 -14.973) 15.654 13.338 ( -1.875 1.875 -9.388) 9.756 13.538 ( 9.511 -9.511 13.378) 18.971 13.919 ( 7.256 -7.256 -1.125) 10.323 13.921 ( -0.084 0.084 12.267) 12.268 14.274 ( -3.603 3.603 10.112) 11.323 14.413 ( -0.797 0.797 -4.306) 4.451 14.643 ( -6.074 6.074 4.613) 9.750 14.869 ( 4.778 -4.778 -6.384) 9.295 14.969 ( 2.136 -2.136 -6.401) 7.078 15.985 ( -4.969 4.969 7.125) 10.007 16.730 ( -4.483 4.483 -13.505) 14.919 17.027 ( 0.863 -0.863 6.555) 6.668 17.527 ( -1.415 1.415 -7.628) 7.886 ======================= 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.443 ( 1.764 -1.764 1.759) 3.052 3.101 ( 6.978 -6.978 14.754) 17.750 3.237 ( -0.907 0.907 3.010) 3.272 3.280 ( -2.934 2.934 21.161) 21.564 3.330 ( 9.981 -9.981 -2.857) 14.401 3.802 ( 3.400 -3.400 -12.679) 13.561 3.921 ( 2.641 -2.641 -4.304) 5.699 4.645 ( -1.708 1.708 1.449) 2.817 5.065 ( -0.938 0.938 -4.358) 4.556 5.303 ( 1.415 -1.415 4.305) 4.747 6.288 ( 4.907 -4.907 9.038) 11.394 6.558 ( 0.713 -0.713 -9.967) 10.017 8.010 ( -10.980 10.980 1.216) 15.575 8.152 ( 0.409 -0.409 2.963) 3.018 8.411 ( -3.473 3.473 -4.949) 6.972 8.748 ( 8.650 -8.650 -8.090) 14.666 8.852 ( -17.578 17.578 -1.547) 24.906 8.995 ( 1.096 -1.096 -2.629) 3.052 9.576 ( -2.158 2.158 1.024) 3.219 10.146 ( -14.271 14.271 0.676) 20.193 10.368 ( 10.682 -10.682 15.790) 21.852 10.776 ( 5.708 -5.708 6.686) 10.482 10.796 ( 11.279 -11.279 -12.372) 20.187 10.956 ( -1.021 1.021 -2.629) 2.999 11.027 ( 1.885 -1.885 0.152) 2.670 11.147 ( 2.366 -2.366 -2.426) 4.132 12.301 ( 0.143 -0.143 17.313) 17.314 12.484 ( 12.220 -12.220 6.027) 18.302 13.048 ( -8.043 8.043 -9.925) 15.096 13.348 ( -4.348 4.348 -3.144) 6.906 13.478 ( 8.419 -8.419 11.303) 16.417 13.707 ( 6.698 -6.698 -7.112) 11.845 14.023 ( 1.457 -1.457 7.839) 8.105 14.381 ( -1.310 1.310 -4.756) 5.104 14.389 ( 2.097 -2.097 4.732) 5.584 14.727 ( 1.819 -1.819 -3.723) 4.525 14.812 ( -4.471 4.471 3.464) 7.209 14.883 ( 0.543 -0.543 -2.769) 2.873 16.106 ( -0.351 0.351 2.871) 2.914 16.773 ( -7.816 7.816 -3.091) 11.477 17.026 ( 3.142 -3.142 0.764) 4.509 17.510 ( -3.507 3.507 -4.658) 6.804 ======================= 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.377 ( 5.406 -5.406 0.000) 7.645 2.927 ( 14.783 -14.783 0.000) 20.907 3.027 ( 17.655 -17.655 0.000) 24.968 3.154 ( 3.733 -3.733 0.000) 5.280 3.409 ( 3.202 -3.202 0.000) 4.529 3.871 ( -13.439 13.439 0.000) 19.006 3.889 ( -1.373 1.373 0.000) 1.942 4.590 ( 8.024 -8.024 0.000) 11.347 5.056 ( -0.623 0.623 0.000) 0.881 5.279 ( 1.903 -1.903 0.000) 2.691 6.105 ( 9.273 -9.273 0.000) 13.113 6.701 ( -11.724 11.724 0.000) 16.580 8.208 ( -2.544 2.544 0.000) 3.598 8.285 ( -12.356 12.356 0.000) 17.474 8.446 ( 11.840 -11.840 0.000) 16.744 8.493 ( -6.898 6.898 0.000) 9.755 8.941 ( 2.292 -2.292 0.000) 3.241 9.215 ( -13.603 13.603 0.000) 19.237 9.621 ( -1.141 1.141 0.000) 1.613 10.278 ( 9.102 -9.102 0.000) 12.873 10.316 ( 3.383 -3.383 0.000) 4.784 10.396 ( 13.030 -13.030 0.000) 18.427 10.770 ( -8.058 8.058 0.000) 11.396 10.989 ( 1.934 -1.934 0.000) 2.735 10.992 ( -2.014 2.014 0.000) 2.848 11.073 ( 3.896 -3.896 0.000) 5.510 12.204 ( 14.779 -14.779 0.000) 20.901 12.323 ( 4.897 -4.897 0.000) 6.925 13.223 ( -10.348 10.348 0.000) 14.634 13.373 ( 8.107 -8.107 0.000) 11.465 13.399 ( -0.823 0.823 0.000) 1.164 13.528 ( 3.669 -3.669 0.000) 5.189 14.026 ( 1.631 -1.631 0.000) 2.307 14.296 ( 6.931 -6.931 0.000) 9.803 14.390 ( -1.912 1.912 0.000) 2.704 14.665 ( 2.875 -2.875 0.000) 4.067 14.886 ( -1.927 1.927 0.000) 2.726 14.949 ( -6.087 6.087 0.000) 8.609 16.082 ( 3.180 -3.180 0.000) 4.497 16.910 ( 5.032 -5.032 0.000) 7.117 16.981 ( -9.138 9.138 0.000) 12.924 17.572 ( -3.942 3.942 0.000) 5.575 ======================= 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.409 ( 0.000 -0.000 8.779) 8.779 2.409 ( 0.000 -0.000 8.779) 8.779 3.116 ( 0.000 -0.000 11.222) 11.222 3.116 ( 0.000 -0.000 11.222) 11.222 3.639 ( 0.000 -0.000 17.383) 17.383 4.324 ( -0.000 0.000 -12.745) 12.745 4.383 ( 0.000 -0.000 20.745) 20.745 4.392 ( 0.000 -0.000 9.539) 9.539 5.049 ( -0.000 0.000 -6.538) 6.538 5.049 ( -0.000 0.000 -6.538) 6.538 6.354 ( 0.000 -0.000 21.820) 21.820 7.298 ( -0.000 0.000 -19.649) 19.649 7.585 ( -0.000 0.000 -1.890) 1.890 7.585 ( -0.000 0.000 -1.890) 1.890 8.228 ( -0.000 0.000 -7.419) 7.419 8.684 ( -0.000 0.000 -19.000) 19.000 9.083 ( -0.000 0.000 -3.587) 3.587 9.083 ( -0.000 0.000 -3.587) 3.587 9.422 ( 0.000 -0.000 1.084) 1.084 9.468 ( -0.000 0.000 -1.035) 1.035 10.724 ( 0.000 -0.000 10.260) 10.260 10.724 ( 0.000 -0.000 10.260) 10.260 10.982 ( 0.000 -0.000 7.537) 7.537 10.982 ( 0.000 -0.000 7.537) 7.537 11.450 ( -0.000 0.000 -6.084) 6.084 11.450 ( -0.000 0.000 -6.084) 6.084 11.735 ( 0.000 -0.000 34.030) 34.030 12.599 ( 0.000 -0.000 17.394) 17.394 12.992 ( -0.000 0.000 -19.283) 19.283 13.323 ( -0.000 0.000 -14.171) 14.171 13.916 ( 0.000 -0.000 14.930) 14.930 13.916 ( 0.000 -0.000 14.930) 14.930 14.076 ( 0.000 -0.000 11.478) 11.478 14.180 ( 0.000 -0.000 9.296) 9.296 14.397 ( -0.000 0.000 -3.998) 3.998 14.397 ( -0.000 0.000 -3.998) 3.998 15.027 ( -0.000 0.000 -7.541) 7.541 15.027 ( -0.000 0.000 -7.541) 7.541 15.800 ( 0.000 -0.000 10.818) 10.818 16.595 ( -0.000 0.000 -20.196) 20.196 17.055 ( 0.000 -0.000 10.680) 10.680 17.511 ( -0.000 0.000 -8.019) 8.019 ======================= 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.476 ( 0.171 -0.171 3.519) 3.528 2.607 ( -11.007 11.007 4.179) 16.118 3.214 ( 0.810 -0.810 7.864) 7.947 3.257 ( -2.730 2.730 8.242) 9.102 3.771 ( 5.387 -5.387 15.009) 16.831 4.115 ( 4.621 -4.621 -13.497) 14.995 4.327 ( 13.068 -13.068 2.883) 18.704 4.539 ( -1.168 1.168 6.949) 7.143 5.003 ( -1.447 1.447 -4.418) 4.869 5.127 ( -8.960 8.960 0.611) 12.686 6.492 ( 7.862 -7.862 17.864) 21.042 6.924 ( 9.040 -9.040 -16.533) 20.900 7.629 ( -5.007 5.007 -0.438) 7.094 7.849 ( -19.031 19.031 -1.432) 26.952 8.195 ( 0.630 -0.630 3.790) 3.893 8.464 ( 0.398 -0.398 -17.259) 17.268 9.020 ( 2.878 -2.878 -2.755) 4.915 9.038 ( 0.976 -0.976 -2.006) 2.435 9.466 ( -1.978 1.978 0.334) 2.817 9.550 ( -8.659 8.659 -0.172) 12.247 10.750 ( 4.584 -4.584 6.586) 9.241 10.811 ( -1.068 1.068 4.049) 4.322 11.052 ( 2.393 -2.393 8.051) 8.733 11.073 ( 1.432 -1.432 9.929) 10.134 11.295 ( 6.512 -6.512 -8.479) 12.519 11.314 ( 4.594 -4.594 -8.376) 10.600 12.162 ( -4.455 4.455 30.359) 31.006 12.781 ( -3.222 3.222 -23.514) 23.951 12.792 ( 0.968 -0.968 15.944) 16.003 13.166 ( -1.310 1.310 -14.101) 14.222 13.910 ( 10.052 -10.052 12.181) 18.720 14.070 ( 0.465 -0.465 12.330) 12.347 14.087 ( 8.937 -8.937 -2.615) 12.906 14.289 ( -4.885 4.885 8.659) 11.078 14.345 ( -0.345 0.345 -5.824) 5.845 14.505 ( -8.384 8.384 -0.195) 11.858 14.907 ( 3.653 -3.653 -4.540) 6.878 14.940 ( 1.151 -1.151 -4.856) 5.122 15.999 ( -3.807 3.807 13.935) 14.939 16.414 ( -4.636 4.636 -19.493) 20.566 17.168 ( 1.113 -1.113 10.754) 10.869 17.413 ( -0.333 0.333 -9.330) 9.342 ======================= 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.483 ( 0.854 -0.854 0.000) 1.208 2.953 ( -16.411 16.411 0.000) 23.208 3.243 ( 0.948 -0.948 0.000) 1.340 3.390 ( -3.542 3.542 0.000) 5.010 3.636 ( 14.388 -14.388 0.000) 20.348 3.945 ( 2.373 -2.373 0.000) 3.357 3.983 ( 16.249 -16.249 0.000) 22.979 4.612 ( -2.093 2.093 0.000) 2.961 5.012 ( -1.454 1.454 0.000) 2.056 5.308 ( -4.455 4.455 0.000) 6.301 6.444 ( 4.031 -4.031 0.000) 5.700 6.610 ( 9.917 -9.917 0.000) 14.025 7.788 ( -9.002 9.002 0.000) 12.731 8.172 ( -3.970 3.970 0.000) 5.614 8.306 ( -1.388 1.388 0.000) 1.963 8.411 ( -16.676 16.676 0.000) 23.583 8.893 ( 6.816 -6.816 0.000) 9.639 9.004 ( 0.995 -0.995 0.000) 1.407 9.522 ( -2.777 2.777 0.000) 3.927 9.813 ( -14.256 14.256 0.000) 20.161 10.670 ( 7.157 -7.157 0.000) 10.121 10.874 ( -2.398 2.398 0.000) 3.391 10.994 ( 12.210 -12.210 0.000) 17.267 11.047 ( 9.919 -9.919 0.000) 14.028 11.067 ( 2.033 -2.033 0.000) 2.875 11.156 ( 0.554 -0.554 0.000) 0.783 12.451 ( 0.800 -0.800 0.000) 1.131 12.732 ( -10.529 10.529 0.000) 14.891 12.769 ( 9.252 -9.252 0.000) 13.084 13.186 ( -7.066 7.066 0.000) 9.993 13.798 ( 8.791 -8.791 0.000) 12.432 13.810 ( 10.555 -10.555 0.000) 14.928 14.124 ( 2.006 -2.006 0.000) 2.838 14.316 ( -1.250 1.250 0.000) 1.768 14.428 ( -2.313 2.313 0.000) 3.271 14.652 ( -4.646 4.646 0.000) 6.570 14.813 ( 1.843 -1.843 0.000) 2.606 14.884 ( 1.222 -1.222 0.000) 1.729 16.134 ( 0.197 -0.197 0.000) 0.278 16.482 ( -11.923 11.923 0.000) 16.862 17.167 ( 5.350 -5.350 0.000) 7.566 17.393 ( -3.666 3.666 0.000) 5.185 ======================= 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.498 ( 0.000 -0.000 0.000) 0.000 2.498 ( 0.000 -0.000 0.000) 0.000 3.265 ( 0.000 -0.000 0.000) 0.000 3.265 ( 0.000 -0.000 0.000) 0.000 4.008 ( -0.000 0.000 -15.474) 15.474 4.008 ( 0.000 -0.000 15.474) 15.474 4.567 ( -0.000 0.000 -2.776) 2.776 4.567 ( 0.000 -0.000 2.776) 2.776 4.958 ( 0.000 -0.000 0.000) 0.000 4.958 ( 0.000 -0.000 0.000) 0.000 6.838 ( -0.000 0.000 -21.318) 21.318 6.838 ( 0.000 -0.000 21.318) 21.318 7.569 ( 0.000 -0.000 0.000) 0.000 7.569 ( 0.000 -0.000 0.000) 0.000 8.296 ( -0.000 0.000 -12.704) 12.704 8.296 ( 0.000 -0.000 12.704) 12.704 9.041 ( 0.000 -0.000 0.000) 0.000 9.041 ( 0.000 -0.000 0.000) 0.000 9.445 ( -0.000 0.000 -1.003) 1.003 9.445 ( 0.000 -0.000 1.003) 1.003 10.816 ( 0.000 -0.000 0.000) 0.000 10.816 ( 0.000 -0.000 0.000) 0.000 11.164 ( 0.000 -0.000 0.000) 0.000 11.164 ( 0.000 -0.000 0.000) 0.000 11.310 ( 0.000 -0.000 0.000) 0.000 11.310 ( 0.000 -0.000 0.000) 0.000 12.445 ( -0.000 0.000 -28.864) 28.864 12.445 ( 0.000 -0.000 28.864) 28.864 12.980 ( -0.000 0.000 -16.418) 16.418 12.980 ( 0.000 -0.000 16.418) 16.418 14.170 ( -0.000 0.000 -0.000) 0.000 14.170 ( -0.000 0.000 -0.000) 0.000 14.254 ( -0.000 0.000 -3.199) 3.199 14.254 ( 0.000 -0.000 3.199) 3.199 14.287 ( 0.000 -0.000 0.000) 0.000 14.287 ( 0.000 -0.000 0.000) 0.000 14.924 ( 0.000 -0.000 0.000) 0.000 14.924 ( 0.000 -0.000 0.000) 0.000 16.140 ( -0.000 0.000 -19.135) 19.135 16.140 ( 0.000 -0.000 19.135) 19.135 17.299 ( -0.000 0.000 -10.648) 10.648 17.299 ( 0.000 -0.000 10.648) 10.648 ======================= 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( 0.000 6.468 29.162) 29.871 1.667 ( 0.000 15.923 26.922) 31.278 2.573 ( 0.000 -2.878 7.190) 7.744 2.754 ( 0.000 5.371 7.413) 9.154 2.857 ( 0.000 13.877 32.849) 35.660 3.085 ( 0.000 19.114 22.948) 29.865 4.329 ( -0.000 -6.344 -11.857) 13.448 4.623 ( -0.000 -10.021 -6.566) 11.980 5.124 ( -0.000 -3.278 1.803) 3.741 5.203 ( 0.000 1.457 1.336) 1.977 5.616 ( 0.000 9.215 12.394) 15.445 7.582 ( -0.000 -13.953 -12.439) 18.692 7.924 ( -0.000 3.929 -6.133) 7.283 8.350 ( 0.000 16.708 -9.949) 19.445 8.869 ( -0.000 -12.726 4.201) 13.401 8.991 ( -0.000 -5.620 -18.078) 18.932 9.168 ( -0.000 -9.272 -6.031) 11.061 9.403 ( 0.000 6.078 1.007) 6.161 9.535 ( 0.000 12.427 -0.719) 12.448 9.600 ( 0.000 4.191 -0.479) 4.219 9.847 ( 0.000 -4.768 13.101) 13.942 9.946 ( 0.000 -1.388 16.711) 16.768 10.357 ( 0.000 8.936 25.892) 27.391 10.826 ( 0.000 2.628 3.696) 4.534 10.912 ( 0.000 6.428 5.995) 8.790 11.484 ( -0.000 -5.849 -2.665) 6.428 11.554 ( 0.000 2.385 -0.656) 2.473 11.929 ( 0.000 3.566 12.793) 13.280 13.160 ( 0.000 -7.459 8.026) 10.957 13.224 ( 0.000 2.503 3.151) 4.024 13.327 ( 0.000 -1.682 7.393) 7.582 13.723 ( 0.000 9.837 9.383) 13.594 13.793 ( -0.000 -3.216 -7.255) 7.936 13.963 ( -0.000 1.060 -1.333) 1.703 14.501 ( -0.000 -0.692 -1.856) 1.981 14.518 ( 0.000 0.859 -0.744) 1.136 15.170 ( -0.000 -6.229 -3.170) 6.989 15.260 ( -0.000 -1.876 -2.893) 3.448 15.619 ( 0.000 8.979 6.844) 11.290 16.728 ( 0.000 0.649 3.413) 3.474 17.272 ( -0.000 1.014 -6.272) 6.353 17.763 ( -0.000 0.350 -4.121) 4.135 ======================= 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.944 ( -3.950 7.938 25.480) 26.979 2.124 ( 2.326 16.841 23.309) 28.850 2.575 ( 6.870 -2.756 8.368) 11.172 2.941 ( -5.449 6.874 6.377) 10.844 3.172 ( -1.835 4.564 10.545) 11.636 3.762 ( -8.362 24.222 32.840) 41.655 4.131 ( 1.403 -7.869 -7.309) 10.831 4.389 ( 4.966 -11.038 -8.006) 14.512 5.116 ( -1.351 -1.767 1.078) 2.472 5.231 ( -0.809 1.239 0.119) 1.485 5.838 ( -1.736 5.630 9.033) 10.784 7.252 ( 5.075 -13.049 -12.754) 18.940 7.972 ( -2.254 8.575 -2.818) 9.304 8.373 ( -2.361 5.374 -9.809) 11.431 8.688 ( 6.748 -8.075 -9.590) 14.238 8.807 ( -2.142 -0.094 -7.046) 7.365 9.035 ( -7.384 -11.029 -3.339) 13.686 9.419 ( 5.337 3.750 -3.327) 7.322 9.592 ( 4.855 5.979 -0.640) 7.729 9.755 ( -6.455 6.823 3.269) 9.946 9.906 ( 5.934 2.674 11.645) 13.341 10.197 ( -9.424 1.178 16.054) 18.652 10.731 ( -2.065 7.748 19.604) 21.181 10.896 ( -1.397 2.271 2.454) 3.624 11.042 ( 0.064 0.781 8.768) 8.802 11.337 ( 0.352 -10.745 -5.714) 12.175 11.609 ( 0.775 9.072 0.112) 9.106 12.102 ( 2.177 1.423 13.383) 13.633 13.117 ( 10.867 -3.984 8.785) 14.531 13.302 ( -1.490 2.641 3.029) 4.286 13.409 ( -1.116 -1.220 6.480) 6.687 13.685 ( -4.692 -4.934 -6.294) 9.273 13.948 ( 0.507 4.933 3.261) 5.935 13.964 ( -1.545 4.805 5.455) 7.432 14.479 ( -1.775 -0.979 -1.745) 2.675 14.538 ( -0.254 2.408 1.240) 2.721 15.053 ( 0.891 -5.506 -4.798) 7.357 15.169 ( 3.011 -3.415 -4.646) 6.505 15.820 ( -3.525 8.734 6.555) 11.475 16.751 ( 4.678 -0.430 3.926) 6.122 17.226 ( -4.292 1.621 -8.049) 9.265 17.720 ( -1.636 -0.755 -4.749) 5.079 ======================= 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.313 ( -1.652 6.131 18.580) 19.635 2.440 ( 6.589 6.606 12.045) 15.236 2.622 ( 8.642 4.554 19.250) 21.587 3.122 ( -3.604 4.409 4.621) 7.334 3.279 ( 4.180 1.381 4.749) 6.475 3.981 ( 0.298 -5.388 -3.386) 6.370 4.124 ( 4.548 -8.800 -7.907) 12.674 4.397 ( -10.801 15.256 17.939) 25.908 5.146 ( -2.961 0.613 0.982) 3.179 5.243 ( -0.860 0.253 -1.617) 1.848 5.980 ( -0.433 2.679 7.218) 7.711 6.910 ( 5.842 -11.148 -12.065) 17.435 8.051 ( -1.089 7.235 -2.185) 7.636 8.342 ( 1.506 -0.155 -8.298) 8.435 8.458 ( 1.702 -3.757 -2.430) 4.787 8.822 ( -10.893 0.652 -4.597) 11.841 9.009 ( -8.108 -3.694 -2.859) 9.357 9.295 ( 7.062 -0.351 -9.191) 11.596 9.592 ( 4.944 3.251 1.685) 6.152 9.817 ( 7.900 -2.725 10.475) 13.400 10.120 ( -2.928 11.998 7.265) 14.328 10.499 ( -11.192 6.842 8.416) 15.586 10.939 ( -1.611 1.661 0.882) 2.476 10.972 ( -1.403 2.915 3.959) 5.113 11.065 ( 1.904 -9.361 -0.367) 9.559 11.169 ( -3.190 -9.121 0.844) 9.700 11.763 ( 4.391 14.611 8.599) 17.513 12.171 ( 9.754 -3.711 12.130) 16.001 13.048 ( 12.499 -1.998 8.910) 15.479 13.370 ( -1.614 2.847 0.029) 3.273 13.427 ( -1.199 -2.434 -0.650) 2.790 13.695 ( -7.534 -2.740 2.317) 8.345 13.912 ( 5.155 1.329 -1.951) 5.670 14.170 ( -2.406 5.337 7.617) 9.607 14.483 ( -3.547 -0.508 -1.735) 3.982 14.606 ( -0.246 2.493 4.699) 5.325 14.936 ( 0.770 -2.289 -5.449) 5.961 15.029 ( 3.142 -4.556 -5.196) 7.592 16.009 ( -3.567 5.870 4.286) 8.096 16.702 ( 8.804 -1.685 4.286) 9.936 17.226 ( -8.292 1.550 -8.450) 11.940 17.681 ( -3.048 -0.905 -4.972) 5.902 ======================= 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.473 ( 7.342 0.000 7.342) 10.384 2.475 ( 7.933 -0.000 7.933) 11.218 2.762 ( 17.516 -0.000 17.516) 24.772 3.229 ( 3.679 -0.000 3.679) 5.202 3.234 ( 2.463 0.000 2.463) 3.484 3.951 ( -1.841 -0.000 -1.841) 2.603 3.972 ( -2.331 0.000 -2.331) 3.297 4.656 ( -1.892 -0.000 -1.892) 2.676 5.194 ( -0.803 0.000 -0.803) 1.136 5.223 ( -1.386 -0.000 -1.386) 1.959 6.059 ( 5.523 0.000 5.523) 7.811 6.706 ( -3.507 0.000 -3.507) 4.960 8.141 ( -3.888 0.000 -3.888) 5.499 8.181 ( -1.563 -0.000 -1.563) 2.211 8.462 ( 1.563 0.000 1.563) 2.211 8.897 ( -8.534 0.000 -8.534) 12.069 9.082 ( -3.031 0.000 -3.031) 4.286 9.103 ( -4.739 -0.000 -4.739) 6.702 9.593 ( 3.904 0.000 3.904) 5.521 9.813 ( 10.572 -0.000 10.572) 14.951 10.265 ( 4.902 0.000 4.902) 6.932 10.781 ( -5.076 0.000 -5.076) 7.179 10.788 ( -6.853 -0.000 -6.853) 9.691 10.990 ( 0.509 0.000 0.509) 0.719 11.028 ( 0.822 -0.000 0.822) 1.163 11.160 ( 0.551 0.000 0.551) 0.779 11.929 ( 8.550 -0.000 8.550) 12.092 12.114 ( 13.908 0.000 13.908) 19.669 13.013 ( 10.265 0.000 10.265) 14.518 13.398 ( -1.876 0.000 -1.876) 2.652 13.410 ( -2.705 -0.000 -2.705) 3.825 13.765 ( -0.174 0.000 -0.174) 0.246 13.855 ( 1.133 0.000 1.133) 1.602 14.264 ( 2.837 0.000 2.837) 4.013 14.494 ( -2.993 0.000 -2.993) 4.233 14.661 ( 3.507 0.000 3.507) 4.959 14.892 ( -2.524 0.000 -2.524) 3.570 14.931 ( -1.647 0.000 -1.647) 2.329 16.093 ( -0.310 0.000 -0.310) 0.438 16.657 ( 7.367 0.000 7.367) 10.419 17.237 ( -8.922 0.000 -8.922) 12.618 17.664 ( -4.282 0.000 -4.282) 6.056 ======================= 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.141 ( 0.000 6.017 24.359) 25.091 2.215 ( 0.000 12.580 20.658) 24.187 2.766 ( 0.000 -6.522 10.269) 12.165 2.939 ( 0.000 5.429 9.593) 11.023 3.265 ( 0.000 1.365 13.827) 13.894 3.860 ( 0.000 15.599 33.817) 37.241 4.176 ( -0.000 -7.259 -1.421) 7.397 4.445 ( -0.000 -10.399 -9.467) 14.063 5.150 ( -0.000 -1.601 0.003) 1.601 5.198 ( 0.000 2.066 -1.966) 2.852 5.905 ( 0.000 1.860 13.719) 13.845 7.294 ( -0.000 -15.761 -13.292) 20.618 7.823 ( 0.000 11.896 -2.164) 12.092 8.104 ( 0.000 15.343 -10.345) 18.505 8.534 ( -0.000 -3.028 -20.258) 20.483 8.874 ( -0.000 -7.089 -4.580) 8.439 9.062 ( -0.000 -9.924 -4.095) 10.736 9.320 ( -0.000 6.239 -8.637) 10.655 9.529 ( 0.000 11.567 0.770) 11.593 9.590 ( 0.000 7.102 -0.421) 7.114 10.194 ( 0.000 -10.751 16.997) 20.112 10.362 ( 0.000 -0.909 19.201) 19.222 10.861 ( 0.000 2.143 12.304) 12.489 10.894 ( 0.000 1.157 2.488) 2.744 11.156 ( 0.000 5.792 20.498) 21.301 11.410 ( -0.000 -10.760 -4.251) 11.569 11.540 ( 0.000 4.783 0.331) 4.794 12.254 ( 0.000 2.426 15.902) 16.086 13.272 ( -0.000 1.724 -2.414) 2.967 13.398 ( 0.000 -9.712 12.826) 16.089 13.499 ( -0.000 -4.080 2.307) 4.687 13.640 ( -0.000 -1.807 -0.583) 1.898 13.961 ( 0.000 8.627 11.651) 14.497 13.961 ( 0.000 0.272 2.704) 2.717 14.454 ( -0.000 -0.722 -2.349) 2.457 14.512 ( 0.000 3.840 0.643) 3.893 15.076 ( -0.000 -7.114 -5.568) 9.034 15.160 ( -0.000 -2.500 -6.114) 6.606 15.762 ( 0.000 9.589 6.027) 11.326 16.843 ( 0.000 -0.232 7.153) 7.157 17.044 ( -0.000 3.303 -14.098) 14.480 17.658 ( -0.000 -0.052 -5.463) 5.463 ======================= 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.430 ( 6.338 10.551 14.194) 18.787 2.610 ( -5.096 8.208 21.216) 23.313 2.824 ( -0.898 -3.134 12.739) 13.150 3.115 ( 1.311 6.070 10.163) 11.910 3.391 ( 2.902 -0.950 9.527) 10.004 4.052 ( 3.142 -9.084 -0.719) 9.639 4.181 ( 3.004 -11.747 -10.573) 16.087 4.336 ( -7.626 9.311 14.905) 19.158 5.168 ( -0.309 1.318 4.238) 4.449 5.203 ( 1.266 3.288 -1.567) 3.856 6.045 ( -1.152 -0.745 10.268) 10.359 6.955 ( 3.167 -13.747 -13.871) 19.784 7.935 ( 5.955 14.461 -0.962) 15.669 8.230 ( -6.277 6.460 -3.194) 9.557 8.327 ( -7.588 0.821 -13.368) 15.394 8.741 ( 3.199 0.181 -4.956) 5.902 8.947 ( -6.637 -9.845 -4.678) 12.761 9.222 ( 3.742 1.550 -12.379) 13.025 9.598 ( 6.230 9.225 1.032) 11.180 9.808 ( -11.956 12.570 1.568) 17.419 10.218 ( 6.916 -7.776 15.303) 18.506 10.570 ( -0.819 -0.252 16.329) 16.352 10.925 ( -1.130 -0.981 0.418) 1.554 10.978 ( 0.017 3.000 4.096) 5.077 11.187 ( 1.786 -14.252 -5.830) 15.502 11.285 ( 0.383 -7.972 3.853) 8.863 11.766 ( 0.194 14.740 18.137) 23.372 12.430 ( 4.383 -0.314 15.492) 16.103 13.215 ( 1.034 0.795 -8.377) 8.478 13.397 ( 3.013 -4.813 1.902) 5.988 13.414 ( 2.214 -3.932 2.557) 5.187 13.729 ( -5.017 -3.036 10.720) 12.219 13.951 ( 4.795 -1.171 0.179) 4.939 14.180 ( -2.088 5.573 9.727) 11.403 14.433 ( -2.206 -0.583 -2.309) 3.246 14.610 ( -1.729 5.581 5.300) 7.888 14.924 ( 1.728 -5.205 -6.699) 8.658 15.038 ( 2.095 -3.482 -6.766) 7.892 15.949 ( -2.513 8.129 5.747) 10.267 16.850 ( 6.134 -0.342 -0.557) 6.169 16.997 ( -7.090 3.111 -6.380) 10.032 17.594 ( -1.694 -0.432 -6.732) 6.956 ======================= 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.540 ( 11.704 10.092 4.179) 16.009 2.815 ( 1.464 -12.728 19.496) 23.329 3.108 ( 0.599 9.229 20.471) 22.463 3.236 ( 2.946 3.448 5.722) 7.301 3.355 ( 8.491 -4.949 1.212) 9.903 3.903 ( 1.295 -4.003 -6.165) 7.463 3.942 ( -0.482 -6.815 -7.025) 9.800 4.556 ( -9.698 0.581 -1.779) 9.877 5.194 ( 4.834 4.803 -1.602) 7.000 5.251 ( 1.726 -0.171 7.035) 7.245 6.170 ( -0.432 -0.352 8.927) 8.945 6.645 ( 1.260 -6.913 -11.193) 13.215 8.022 ( -3.120 7.258 -0.739) 7.935 8.160 ( 1.207 -0.542 -3.292) 3.547 8.468 ( -2.086 6.535 0.871) 6.915 8.757 ( -7.035 -5.098 -3.725) 9.453 8.883 ( -9.544 5.466 -7.681) 13.415 9.038 ( 1.692 -3.185 -9.692) 10.341 9.644 ( 5.817 7.454 2.373) 9.748 10.045 ( -4.500 -2.915 7.725) 9.403 10.283 ( 2.263 8.791 8.616) 12.515 10.699 ( 2.764 -2.739 8.812) 9.633 10.802 ( -0.701 -12.773 -10.035) 16.259 11.021 ( 1.378 -0.653 1.131) 1.899 11.034 ( 1.921 0.821 -0.325) 2.115 11.194 ( 3.016 -3.077 -2.304) 4.886 12.101 ( 1.931 4.806 18.397) 19.112 12.455 ( 13.828 -4.053 12.212) 18.888 13.135 ( -3.287 1.234 -7.386) 8.178 13.339 ( -3.832 -1.510 -4.073) 5.792 13.407 ( 6.522 -1.978 7.912) 10.443 13.811 ( 6.409 -1.080 -0.556) 6.523 13.892 ( -1.884 -2.270 5.857) 6.558 14.314 ( -1.614 0.237 3.113) 3.514 14.437 ( -0.436 1.000 -0.691) 1.291 14.740 ( 1.093 -0.201 4.910) 5.034 14.811 ( -1.639 2.814 -4.202) 5.316 14.912 ( 0.853 -3.055 -4.697) 5.668 16.089 ( -0.017 3.091 3.716) 4.833 16.790 ( 0.772 0.629 -0.661) 1.196 17.038 ( -3.777 1.284 -3.641) 5.401 17.551 ( -4.345 0.543 -6.371) 7.731 ======================= 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.504 ( 16.104 5.733 0.339) 17.097 2.787 ( 7.425 -15.816 14.264) 22.556 3.017 ( 17.861 -13.557 -0.841) 22.439 3.221 ( 9.262 -2.712 1.930) 9.842 3.388 ( 2.518 0.623 6.247) 6.764 3.897 ( -2.984 3.673 -1.486) 4.960 3.915 ( -8.930 9.980 -3.544) 13.852 4.541 ( -0.817 -8.168 -4.692) 9.455 5.154 ( 7.507 3.375 -1.227) 8.322 5.266 ( 1.873 -2.095 2.520) 3.775 6.107 ( 8.071 -6.962 -0.461) 10.669 6.688 ( -11.870 9.937 0.431) 15.486 8.123 ( -3.784 -1.750 6.177) 7.452 8.221 ( -9.979 4.585 1.160) 11.043 8.472 ( 6.695 -9.623 -5.486) 12.943 8.614 ( -2.609 9.583 -8.127) 12.833 8.917 ( -3.085 -5.279 -5.069) 7.942 9.155 ( -16.004 8.213 1.992) 18.098 9.680 ( 5.324 4.646 2.798) 7.600 10.038 ( 2.445 -12.626 7.727) 15.003 10.334 ( 7.225 -11.089 0.549) 13.246 10.560 ( 9.955 0.074 -6.278) 11.769 10.777 ( -7.987 8.915 -0.251) 11.972 11.003 ( 2.125 0.399 0.515) 2.222 11.032 ( 2.103 0.757 -0.316) 2.258 11.131 ( 4.950 3.546 -1.688) 6.319 12.101 ( 10.018 -14.630 4.862) 18.385 12.402 ( 14.916 1.627 9.191) 17.596 13.191 ( -7.893 3.722 1.017) 8.785 13.344 ( -2.159 0.027 -0.352) 2.187 13.383 ( 5.210 -2.044 2.898) 6.303 13.669 ( 9.704 2.046 -5.905) 11.542 13.967 ( -2.010 -2.428 5.119) 6.012 14.290 ( 4.182 -4.523 -0.480) 6.179 14.419 ( 0.269 0.676 -2.586) 2.686 14.689 ( 5.289 -1.616 -0.272) 5.537 14.868 ( -4.114 -0.024 -0.620) 4.161 14.937 ( -5.634 5.451 1.696) 8.021 16.084 ( 3.588 -3.336 -0.054) 4.899 16.842 ( 0.818 0.238 8.186) 8.230 17.026 ( -6.184 0.959 -8.816) 10.811 17.568 ( -5.763 1.830 -3.192) 6.838 ======================= 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.284 ( 23.178 -5.119 -0.000) 23.736 2.585 ( 18.229 -19.445 0.000) 26.653 2.700 ( 8.330 -3.181 -0.000) 8.916 3.071 ( 9.450 -5.281 -0.000) 10.825 3.322 ( 8.108 -3.853 -0.000) 8.977 3.989 ( -3.478 7.728 -0.000) 8.474 4.173 ( -10.804 13.128 -0.000) 17.002 4.261 ( 19.127 -18.357 -0.000) 26.511 5.107 ( 3.752 2.241 -0.000) 4.370 5.243 ( 0.155 -1.735 0.000) 1.742 5.963 ( 6.632 -3.729 -0.000) 7.609 6.977 ( -13.791 13.042 0.000) 18.981 8.139 ( 6.378 -14.923 0.000) 16.229 8.267 ( -7.771 0.596 0.000) 7.794 8.449 ( -18.540 4.520 0.000) 19.083 8.777 ( -3.424 14.789 -0.000) 15.181 8.845 ( -0.343 -4.300 0.000) 4.313 9.382 ( -11.142 1.591 0.000) 11.255 9.683 ( 4.227 1.614 -0.000) 4.524 9.880 ( 0.078 -18.610 0.000) 18.610 10.119 ( 9.465 -7.391 -0.000) 12.009 10.339 ( 20.108 1.006 -0.000) 20.133 10.924 ( -0.908 -0.978 0.000) 1.335 10.949 ( 8.409 -4.961 -0.000) 9.764 11.101 ( -7.279 15.172 -0.000) 16.828 11.112 ( 7.949 5.697 -0.000) 9.779 11.822 ( 8.640 -16.928 0.000) 19.005 12.290 ( 14.439 -0.752 -0.000) 14.458 13.279 ( 10.405 0.344 -0.000) 10.410 13.326 ( -3.729 -3.128 0.000) 4.867 13.407 ( -3.896 5.116 -0.000) 6.431 13.557 ( 5.407 3.785 -0.000) 6.600 13.986 ( -0.441 -1.585 0.000) 1.646 14.134 ( 9.319 -7.252 -0.000) 11.808 14.429 ( -2.094 1.473 0.000) 2.560 14.600 ( 4.091 -3.451 -0.000) 5.352 14.945 ( -5.074 4.052 0.000) 6.493 15.077 ( -6.252 4.907 0.000) 7.948 15.964 ( 5.480 -7.607 0.000) 9.375 16.847 ( 6.208 -0.980 -0.000) 6.285 17.088 ( -11.712 0.593 0.000) 11.727 17.637 ( -5.347 1.942 0.000) 5.689 ======================= 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.531 ( 0.000 10.413 9.780) 14.286 2.539 ( 0.000 11.068 8.381) 13.883 3.052 ( 0.000 -6.059 14.802) 15.994 3.186 ( 0.000 5.817 10.990) 12.435 3.576 ( 0.000 -4.358 14.110) 14.768 4.195 ( -0.000 -10.845 -11.464) 15.781 4.239 ( -0.000 -11.546 4.115) 12.258 4.368 ( 0.000 -0.532 9.332) 9.347 5.141 ( 0.000 6.444 -1.759) 6.680 5.146 ( 0.000 7.206 0.715) 7.241 6.239 ( 0.000 -7.564 16.164) 17.846 6.979 ( -0.000 -16.354 -15.261) 22.369 7.825 ( 0.000 18.156 1.414) 18.211 7.928 ( 0.000 16.834 -5.224) 17.626 8.203 ( -0.000 -1.886 -6.604) 6.868 8.649 ( -0.000 -1.084 -15.223) 15.261 8.989 ( -0.000 -8.042 -2.067) 8.304 9.106 ( -0.000 0.852 -8.228) 8.272 9.552 ( 0.000 11.265 1.028) 11.311 9.582 ( 0.000 9.282 -0.389) 9.290 10.560 ( 0.000 -12.526 14.691) 19.306 10.733 ( 0.000 0.826 11.213) 11.243 10.966 ( 0.000 -1.885 5.974) 6.265 10.991 ( 0.000 1.542 3.552) 3.873 11.283 ( -0.000 -13.327 -7.214) 15.154 11.377 ( -0.000 -5.977 -4.340) 7.386 11.881 ( 0.000 10.778 29.008) 30.946 12.624 ( 0.000 1.652 16.854) 16.935 13.032 ( -0.000 2.593 -18.055) 18.240 13.310 ( -0.000 -1.200 -12.623) 12.680 13.705 ( 0.000 -10.855 13.823) 17.575 13.877 ( 0.000 -3.227 14.206) 14.567 14.043 ( -0.000 -6.955 1.518) 7.119 14.213 ( 0.000 5.175 9.009) 10.390 14.399 ( -0.000 0.641 -1.714) 1.830 14.557 ( 0.000 9.261 2.408) 9.569 14.931 ( -0.000 -6.600 -6.390) 9.187 15.001 ( -0.000 -2.160 -7.443) 7.750 15.921 ( 0.000 8.633 9.600) 12.911 16.663 ( -0.000 5.008 -19.275) 19.915 17.046 ( 0.000 -0.708 10.584) 10.608 17.506 ( -0.000 -0.478 -8.270) 8.284 ======================= 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.598 ( 11.658 10.407 2.951) 15.903 2.923 ( -16.272 15.925 4.695) 23.247 3.153 ( 0.727 -6.618 15.800) 17.145 3.342 ( 0.315 4.171 5.244) 6.708 3.598 ( 9.777 -7.748 8.313) 14.991 3.934 ( -1.381 -9.894 -9.769) 13.973 4.030 ( 13.516 -12.278 -1.744) 18.343 4.433 ( -13.674 -6.578 -1.803) 15.280 5.174 ( 7.634 9.906 0.337) 12.511 5.305 ( -2.288 5.736 4.097) 7.411 6.308 ( 0.296 -6.150 12.941) 14.331 6.636 ( 1.483 -12.871 -14.294) 19.292 7.913 ( 5.884 13.022 -0.644) 14.304 8.146 ( -4.078 0.850 -0.845) 4.250 8.281 ( -10.428 12.329 4.594) 16.789 8.526 ( -5.130 8.948 -12.704) 16.364 8.874 ( 2.293 -9.811 -1.011) 10.126 8.995 ( -0.325 -3.936 -6.100) 7.267 9.620 ( 6.059 10.900 0.613) 12.485 9.830 ( -12.323 15.127 0.443) 19.516 10.546 ( 4.324 -12.413 12.940) 18.445 10.801 ( -1.977 -4.813 -2.901) 5.957 10.957 ( 5.894 -10.326 7.891) 14.270 11.025 ( 1.533 0.913 0.758) 1.938 11.081 ( 1.661 -4.525 -1.802) 5.146 11.223 ( 3.404 -4.121 -6.868) 8.702 12.291 ( 0.177 5.490 24.068) 24.687 12.756 ( 9.598 -1.890 11.215) 14.882 12.877 ( -5.744 4.097 -18.116) 19.441 13.200 ( -6.547 0.874 -9.447) 11.527 13.691 ( 8.184 -7.466 11.976) 16.314 13.894 ( 7.255 -5.691 -5.140) 10.557 14.009 ( -2.154 -4.478 11.137) 12.195 14.267 ( -5.676 -2.394 -4.613) 7.696 14.466 ( 2.792 4.713 6.962) 8.859 14.685 ( -3.408 6.499 -2.985) 7.922 14.810 ( 1.779 -3.495 0.130) 3.924 14.899 ( 0.618 -2.051 -4.735) 5.197 16.123 ( 2.086 5.772 9.841) 11.598 16.559 ( -8.198 6.473 -15.169) 18.417 17.131 ( 4.399 -1.754 8.963) 10.138 17.420 ( -3.620 0.185 -8.027) 8.808 ======================= 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.583 ( 13.127 9.058 -0.000) 15.949 3.150 ( -0.164 -6.938 0.000) 6.940 3.231 ( 8.555 -17.100 0.000) 19.121 3.313 ( -3.756 9.300 -0.000) 10.030 3.486 ( 6.283 0.867 -0.000) 6.343 3.736 ( 9.587 -1.818 -0.000) 9.758 3.859 ( -3.154 -2.575 0.000) 4.071 4.502 ( -13.546 -6.919 0.000) 15.210 5.184 ( 9.988 8.796 -0.000) 13.309 5.344 ( 3.523 -0.981 -0.000) 3.657 6.314 ( 6.814 -13.087 0.000) 14.755 6.469 ( -8.240 5.662 0.000) 9.998 8.027 ( -5.942 7.645 -0.000) 9.683 8.175 ( -1.178 -0.621 0.000) 1.332 8.426 ( -0.620 10.579 -0.000) 10.597 8.671 ( 8.172 -12.897 0.000) 15.268 8.807 ( -19.554 12.973 0.000) 23.467 8.935 ( -3.675 -3.835 0.000) 5.312 9.674 ( 5.909 9.478 -0.000) 11.169 10.124 ( -11.367 6.198 0.000) 12.947 10.489 ( 3.648 -2.218 -0.000) 4.270 10.572 ( 2.182 -18.551 0.000) 18.679 10.854 ( 11.658 -5.969 -0.000) 13.097 11.009 ( 2.650 5.141 -0.000) 5.784 11.035 ( 1.901 -0.831 -0.000) 2.075 11.143 ( 1.580 -0.433 -0.000) 1.638 12.370 ( 7.293 -8.060 0.000) 10.870 12.644 ( 17.203 -1.248 -0.000) 17.248 12.945 ( -14.290 7.916 0.000) 16.336 13.268 ( -9.374 0.202 0.000) 9.376 13.600 ( 11.042 -6.788 -0.000) 12.961 13.710 ( 9.778 1.675 -0.000) 9.920 14.033 ( -0.915 -5.450 0.000) 5.526 14.283 ( -6.411 -1.665 0.000) 6.624 14.476 ( 7.108 -0.322 -0.000) 7.116 14.714 ( -0.380 1.883 -0.000) 1.921 14.842 ( -2.547 3.946 -0.000) 4.696 14.849 ( -0.772 -2.211 0.000) 2.342 16.156 ( 5.178 0.340 -0.000) 5.190 16.700 ( -15.049 6.598 0.000) 16.432 17.069 ( 8.732 -3.119 -0.000) 9.272 17.454 ( -6.753 1.907 0.000) 7.017 ======================= 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.626 ( 0.000 10.839 -0.001) 10.839 2.626 ( 0.000 10.839 0.001) 10.839 3.296 ( 0.000 1.957 -3.445) 3.962 3.296 ( 0.000 1.957 3.445) 3.962 3.892 ( -0.000 -9.198 -14.002) 16.753 3.892 ( 0.000 -9.198 14.002) 16.753 4.361 ( 0.000 -12.888 -3.786) 13.432 4.361 ( 0.000 -12.888 3.786) 13.432 5.149 ( 0.000 11.635 -0.524) 11.647 5.149 ( 0.000 11.635 0.524) 11.647 6.615 ( -0.000 -13.722 -16.807) 21.698 6.615 ( 0.000 -13.722 16.807) 21.698 7.856 ( 0.000 17.699 -0.591) 17.709 7.856 ( 0.000 17.699 0.591) 17.709 8.295 ( -0.000 1.320 -13.092) 13.159 8.295 ( 0.000 1.320 13.092) 13.159 8.988 ( -0.000 -4.710 -2.283) 5.234 8.988 ( -0.000 -4.710 2.283) 5.234 9.571 ( 0.000 10.666 -0.164) 10.668 9.571 ( 0.000 10.666 0.164) 10.668 10.788 ( 0.000 -4.171 -4.341) 6.020 10.788 ( 0.000 -4.171 4.341) 6.020 11.102 ( -0.000 -6.149 -6.681) 9.080 11.102 ( 0.000 -6.149 6.681) 9.080 11.196 ( -0.000 -5.766 -10.308) 11.811 11.196 ( 0.000 -5.766 10.308) 11.811 12.522 ( -0.000 5.231 -26.644) 27.153 12.522 ( 0.000 5.231 26.644) 27.153 12.991 ( -0.000 0.805 -15.328) 15.349 12.991 ( 0.000 0.805 15.328) 15.349 13.964 ( -0.000 -10.932 -8.249) 13.695 13.964 ( -0.000 -10.932 8.249) 13.695 14.169 ( -0.000 -3.093 -10.121) 10.583 14.169 ( 0.000 -3.093 10.121) 10.583 14.509 ( 0.000 8.509 -6.956) 10.990 14.509 ( 0.000 8.509 6.956) 10.990 14.877 ( -0.000 -2.987 -2.352) 3.802 14.877 ( -0.000 -2.987 2.352) 3.802 16.232 ( -0.000 6.776 -17.652) 18.908 16.232 ( 0.000 6.776 17.652) 18.908 17.291 ( -0.000 -0.720 -10.621) 10.645 17.291 ( 0.000 -0.720 10.621) 10.645 ======================= 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.803 ( 0.000 1.179 21.811) 21.843 2.856 ( -0.000 15.890 6.580) 17.198 2.878 ( 0.000 3.251 7.039) 7.754 3.333 ( 0.000 5.735 10.479) 11.946 3.506 ( -0.000 -1.505 8.791) 8.919 3.913 ( -0.000 -12.751 -11.132) 16.927 3.958 ( -0.000 -11.373 0.237) 11.376 4.390 ( -0.000 2.869 -6.743) 7.328 5.275 ( 0.000 1.885 8.914) 9.111 5.276 ( 0.000 4.898 3.427) 5.977 6.140 ( -0.000 0.995 9.190) 9.243 6.666 ( -0.000 -11.549 -13.938) 18.101 8.117 ( 0.000 -1.013 -8.311) 8.372 8.150 ( 0.000 3.194 -3.241) 4.550 8.297 ( 0.000 17.351 6.891) 18.669 8.730 ( -0.000 8.072 -9.899) 12.773 8.742 ( 0.000 -13.489 0.631) 13.504 9.065 ( -0.000 -5.469 -14.374) 15.379 9.789 ( -0.000 4.412 4.599) 6.373 9.887 ( 0.000 17.216 0.077) 17.216 10.330 ( -0.000 -2.316 9.628) 9.902 10.760 ( -0.000 -2.953 16.528) 16.790 10.786 ( -0.000 -11.864 -9.323) 15.089 11.041 ( -0.000 2.113 1.634) 2.671 11.048 ( -0.000 -3.375 0.768) 3.462 11.220 ( -0.000 -7.077 -0.723) 7.114 12.139 ( -0.000 11.554 19.450) 22.622 12.645 ( -0.000 -0.027 16.607) 16.607 13.056 ( -0.000 -1.454 -17.192) 17.254 13.271 ( -0.000 -1.502 -9.023) 9.147 13.546 ( -0.000 -2.455 12.634) 12.870 13.799 ( -0.000 -4.102 12.842) 13.481 13.950 ( -0.000 -0.030 -3.272) 3.272 14.263 ( -0.000 0.468 -1.806) 1.866 14.438 ( -0.000 2.378 6.037) 6.488 14.726 ( 0.000 4.339 6.076) 7.466 14.810 ( -0.000 -2.518 -6.980) 7.420 14.935 ( 0.000 -3.712 -5.720) 6.819 16.097 ( -0.000 5.850 7.947) 9.868 16.753 ( -0.000 1.712 -17.362) 17.446 17.035 ( 0.000 0.123 10.173) 10.174 17.487 ( -0.000 -1.201 -8.203) 8.290 ======================= 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.875 ( 8.812 0.000 8.812) 12.462 2.908 ( 10.996 0.000 10.996) 15.551 3.211 ( -3.848 -0.000 -3.848) 5.442 3.348 ( -2.925 0.000 -2.925) 4.137 3.508 ( 11.266 0.000 11.266) 15.932 3.808 ( -4.688 0.000 -4.688) 6.630 3.851 ( 4.556 0.000 4.556) 6.443 4.350 ( -11.235 -0.000 -11.235) 15.889 5.336 ( 4.448 0.000 4.448) 6.291 5.339 ( 4.641 -0.000 4.641) 6.564 6.247 ( 3.239 0.000 3.239) 4.580 6.467 ( -6.513 0.000 -6.513) 9.211 8.041 ( 0.852 0.000 0.852) 1.206 8.150 ( -1.015 -0.000 -1.015) 1.436 8.546 ( -3.478 -0.000 -3.478) 4.919 8.623 ( 5.065 0.000 5.065) 7.163 8.747 ( -9.081 -0.000 -9.081) 12.843 8.880 ( -5.721 0.000 -5.721) 8.090 9.824 ( 5.956 0.000 5.956) 8.423 10.040 ( -1.852 -0.000 -1.852) 2.619 10.423 ( 1.436 -0.000 1.436) 2.030 10.542 ( -3.985 0.000 -3.985) 5.636 10.885 ( 9.066 -0.000 9.066) 12.821 11.042 ( 1.196 0.000 1.196) 1.692 11.062 ( 0.347 0.000 0.347) 0.490 11.157 ( -2.178 0.000 -2.178) 3.081 12.360 ( 11.148 -0.000 11.148) 15.765 12.729 ( 12.085 0.000 12.085) 17.091 12.929 ( -11.703 0.000 -11.703) 16.550 13.199 ( -7.404 0.000 -7.404) 10.471 13.608 ( 9.658 0.000 9.658) 13.659 13.862 ( -1.926 0.000 -1.926) 2.723 13.922 ( 6.174 -0.000 6.174) 8.732 14.234 ( -5.999 0.000 -5.999) 8.484 14.517 ( 5.146 0.000 5.146) 7.277 14.734 ( -2.808 0.000 -2.808) 3.971 14.821 ( 0.053 0.000 0.053) 0.075 14.852 ( -0.629 -0.000 -0.629) 0.889 16.197 ( 6.326 0.000 6.326) 8.946 16.640 ( -11.358 0.000 -11.358) 16.063 17.109 ( 6.964 0.000 6.964) 9.849 17.421 ( -6.354 0.000 -6.354) 8.986 ======================= 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 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.930 ( 0.000 14.437 -0.037) 14.437 2.930 ( 0.000 14.437 0.037) 14.437 3.266 ( -0.000 -6.825 -15.830) 17.239 3.266 ( 0.000 -6.825 15.830) 17.239 3.708 ( 0.000 -4.278 -8.007) 9.079 3.708 ( 0.000 -4.278 8.007) 9.079 4.118 ( 0.000 -7.072 -12.459) 14.326 4.118 ( 0.000 -7.072 12.459) 14.326 5.362 ( 0.000 5.902 -1.541) 6.100 5.362 ( 0.000 5.902 1.541) 6.100 6.372 ( -0.000 -6.479 -11.898) 13.548 6.372 ( 0.000 -6.479 11.898) 13.548 8.084 ( 0.000 2.303 -2.183) 3.173 8.084 ( 0.000 2.303 2.183) 3.173 8.473 ( 0.000 13.080 -9.873) 16.388 8.473 ( 0.000 13.080 9.873) 16.388 8.826 ( -0.000 -9.380 -6.823) 11.599 8.826 ( 0.000 -9.380 6.823) 11.599 9.867 ( 0.000 12.935 -1.114) 12.983 9.867 ( 0.000 12.935 1.114) 12.983 10.555 ( -0.000 -12.999 -10.475) 16.695 10.555 ( -0.000 -12.999 10.475) 16.695 11.036 ( -0.000 1.320 -4.001) 4.213 11.036 ( 0.000 1.320 4.001) 4.213 11.102 ( -0.000 -3.718 -6.725) 7.684 11.102 ( 0.000 -3.718 6.725) 7.684 12.615 ( -0.000 2.426 -21.130) 21.269 12.615 ( 0.000 2.426 21.130) 21.269 13.001 ( 0.000 0.003 -13.920) 13.920 13.001 ( 0.000 0.003 13.920) 13.920 13.799 ( -0.000 -3.414 -9.055) 9.678 13.799 ( 0.000 -3.414 9.055) 9.678 14.094 ( -0.000 -2.607 -11.007) 11.312 14.094 ( 0.000 -2.607 11.007) 11.312 14.626 ( -0.000 2.141 -8.608) 8.870 14.626 ( 0.000 2.141 8.608) 8.870 14.838 ( -0.000 -0.414 -3.593) 3.617 14.838 ( 0.000 -0.414 3.593) 3.617 16.366 ( -0.000 3.786 -15.302) 15.763 16.366 ( 0.000 3.786 15.302) 15.763 17.274 ( -0.000 -0.559 -10.209) 10.225 17.274 ( 0.000 -0.559 10.209) 10.225 =================== 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 9946.770 9946.770 9946.770 -0.000 0.000 0.000 3/42000 20.0 2841.270 2841.270 2841.270 -0.000 -0.000 0.000 3/42000 30.0 1325.035 1325.035 1325.035 -0.000 -0.000 0.000 3/42000 40.0 806.241 806.241 806.241 -0.000 -0.000 0.000 3/42000 50.0 550.094 550.094 550.094 -0.000 -0.000 0.000 3/42000 60.0 393.101 393.101 393.101 -0.000 -0.000 0.000 3/42000 70.0 288.363 288.363 288.363 -0.000 -0.000 0.000 3/42000 80.0 216.591 216.591 216.591 -0.000 -0.000 0.000 3/42000 90.0 166.776 166.776 166.776 -0.000 -0.000 0.000 3/42000 100.0 131.707 131.707 131.707 -0.000 -0.000 0.000 3/42000 110.0 106.568 106.568 106.568 -0.000 -0.000 0.000 3/42000 120.0 88.170 88.170 88.170 -0.000 -0.000 0.000 3/42000 130.0 74.414 74.414 74.414 -0.000 -0.000 0.000 3/42000 140.0 63.911 63.911 63.911 -0.000 -0.000 0.000 3/42000 150.0 55.730 55.730 55.730 -0.000 -0.000 0.000 3/42000 160.0 49.240 49.240 49.240 -0.000 -0.000 0.000 3/42000 170.0 44.004 44.004 44.004 -0.000 -0.000 0.000 3/42000 180.0 39.715 39.715 39.715 -0.000 -0.000 0.000 3/42000 190.0 36.154 36.154 36.154 -0.000 -0.000 0.000 3/42000 200.0 33.158 33.158 33.158 -0.000 -0.000 0.000 3/42000 210.0 30.611 30.611 30.611 -0.000 -0.000 0.000 3/42000 220.0 28.423 28.423 28.423 -0.000 -0.000 0.000 3/42000 230.0 26.525 26.525 26.525 -0.000 -0.000 0.000 3/42000 240.0 24.866 24.866 24.866 -0.000 -0.000 0.000 3/42000 250.0 23.405 23.405 23.405 -0.000 -0.000 0.000 3/42000 260.0 22.108 22.108 22.108 -0.000 -0.000 0.000 3/42000 270.0 20.950 20.950 20.950 -0.000 -0.000 0.000 3/42000 280.0 19.911 19.911 19.911 -0.000 -0.000 0.000 3/42000 290.0 18.973 18.973 18.973 -0.000 -0.000 0.000 3/42000 300.0 18.122 18.122 18.122 -0.000 -0.000 0.000 3/42000 310.0 17.346 17.346 17.346 -0.000 -0.000 0.000 3/42000 320.0 16.637 16.637 16.637 -0.000 -0.000 0.000 3/42000 330.0 15.986 15.986 15.986 -0.000 -0.000 0.000 3/42000 340.0 15.386 15.386 15.386 -0.000 -0.000 0.000 3/42000 350.0 14.831 14.831 14.831 -0.000 -0.000 0.000 3/42000 360.0 14.316 14.316 14.316 -0.000 -0.000 0.000 3/42000 370.0 13.837 13.837 13.837 -0.000 -0.000 0.000 3/42000 380.0 13.391 13.391 13.391 -0.000 -0.000 0.000 3/42000 390.0 12.974 12.974 12.974 -0.000 -0.000 0.000 3/42000 400.0 12.583 12.583 12.583 -0.000 -0.000 0.000 3/42000 410.0 12.216 12.216 12.216 -0.000 -0.000 0.000 3/42000 420.0 11.871 11.871 11.871 -0.000 -0.000 0.000 3/42000 430.0 11.545 11.545 11.545 -0.000 -0.000 0.000 3/42000 440.0 11.238 11.238 11.238 -0.000 -0.000 0.000 3/42000 450.0 10.947 10.947 10.947 -0.000 -0.000 0.000 3/42000 460.0 10.672 10.672 10.672 -0.000 -0.000 0.000 3/42000 470.0 10.410 10.410 10.410 -0.000 -0.000 0.000 3/42000 480.0 10.162 10.162 10.162 -0.000 -0.000 0.000 3/42000 490.0 9.926 9.926 9.926 -0.000 -0.000 0.000 3/42000 500.0 9.701 9.701 9.701 -0.000 -0.000 0.000 3/42000 510.0 9.486 9.486 9.486 -0.000 -0.000 0.000 3/42000 520.0 9.281 9.281 9.281 -0.000 -0.000 0.000 3/42000 530.0 9.085 9.085 9.085 -0.000 -0.000 0.000 3/42000 540.0 8.897 8.897 8.897 -0.000 -0.000 0.000 3/42000 550.0 8.717 8.717 8.717 -0.000 -0.000 0.000 3/42000 560.0 8.545 8.545 8.545 -0.000 -0.000 0.000 3/42000 570.0 8.379 8.379 8.379 -0.000 -0.000 0.000 3/42000 580.0 8.220 8.220 8.220 -0.000 -0.000 0.000 3/42000 590.0 8.068 8.068 8.068 -0.000 -0.000 0.000 3/42000 600.0 7.920 7.920 7.920 -0.000 -0.000 0.000 3/42000 610.0 7.779 7.779 7.779 -0.000 -0.000 0.000 3/42000 620.0 7.642 7.642 7.642 -0.000 -0.000 0.000 3/42000 630.0 7.511 7.511 7.511 -0.000 -0.000 0.000 3/42000 640.0 7.384 7.384 7.384 -0.000 -0.000 0.000 3/42000 650.0 7.261 7.261 7.261 -0.000 -0.000 0.000 3/42000 660.0 7.142 7.142 7.142 -0.000 -0.000 0.000 3/42000 670.0 7.028 7.028 7.028 -0.000 -0.000 0.000 3/42000 680.0 6.917 6.917 6.917 -0.000 -0.000 0.000 3/42000 690.0 6.809 6.809 6.809 -0.000 -0.000 0.000 3/42000 700.0 6.705 6.705 6.705 -0.000 -0.000 0.000 3/42000 710.0 6.605 6.605 6.605 -0.000 -0.000 0.000 3/42000 720.0 6.507 6.507 6.507 -0.000 -0.000 0.000 3/42000 730.0 6.412 6.412 6.412 -0.000 -0.000 0.000 3/42000 740.0 6.320 6.320 6.320 -0.000 -0.000 0.000 3/42000 750.0 6.231 6.231 6.231 -0.000 -0.000 0.000 3/42000 760.0 6.144 6.144 6.144 -0.000 -0.000 0.000 3/42000 770.0 6.060 6.060 6.060 -0.000 -0.000 0.000 3/42000 780.0 5.977 5.977 5.977 -0.000 -0.000 0.000 3/42000 790.0 5.898 5.898 5.898 -0.000 -0.000 0.000 3/42000 800.0 5.820 5.820 5.820 -0.000 -0.000 0.000 3/42000 810.0 5.745 5.745 5.745 -0.000 -0.000 0.000 3/42000 820.0 5.671 5.671 5.671 -0.000 -0.000 0.000 3/42000 830.0 5.599 5.599 5.599 -0.000 -0.000 0.000 3/42000 840.0 5.529 5.529 5.529 -0.000 -0.000 0.000 3/42000 850.0 5.461 5.461 5.461 -0.000 -0.000 0.000 3/42000 860.0 5.395 5.395 5.395 -0.000 -0.000 0.000 3/42000 870.0 5.330 5.330 5.330 -0.000 -0.000 0.000 3/42000 880.0 5.267 5.267 5.267 -0.000 -0.000 0.000 3/42000 890.0 5.205 5.205 5.205 -0.000 -0.000 0.000 3/42000 900.0 5.145 5.145 5.145 -0.000 -0.000 0.000 3/42000 910.0 5.086 5.086 5.086 -0.000 -0.000 0.000 3/42000 920.0 5.029 5.029 5.029 -0.000 -0.000 0.000 3/42000 930.0 4.972 4.972 4.972 -0.000 -0.000 0.000 3/42000 940.0 4.917 4.917 4.917 -0.000 -0.000 0.000 3/42000 950.0 4.864 4.864 4.864 -0.000 -0.000 0.000 3/42000 960.0 4.811 4.811 4.811 -0.000 -0.000 0.000 3/42000 970.0 4.760 4.760 4.760 -0.000 -0.000 0.000 3/42000 980.0 4.710 4.710 4.710 -0.000 -0.000 0.000 3/42000 990.0 4.660 4.660 4.660 -0.000 -0.000 0.000 3/42000 1000.0 4.612 4.612 4.612 -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 22:35:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|