----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:25:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.544048270000000 4.544048270000000 b 4.544048270000000 0.000000000000000 4.544048270000000 c 4.544048270000000 4.544048270000000 0.000000000000000 Atomic positions (fractional): *1 Zr 0.62500000000000 0.62500000000000 0.12500000000000 91.224 2 Zr 0.12500000000000 0.62500000000000 0.62500000000000 91.224 *3 Zr 0.25000000000000 0.25000000000000 0.25000000000000 91.224 4 Zr 0.62500000000000 0.62500000000000 0.62500000000000 91.224 5 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 6 Zr 0.62500000000000 0.12500000000000 0.62500000000000 91.224 *7 N 0.86703820100965 0.86703820100965 0.39888539697105 14.007 8 N 0.86703820100965 0.86703820100965 0.86703820100965 14.007 9 N 0.39888539697105 0.86703820100965 0.86703820100965 14.007 10 N 0.86703820100965 0.39888539697105 0.86703820100965 14.007 11 N 0.85111460302895 0.38296179899035 0.38296179899035 14.007 12 N 0.38296179899035 0.85111460302895 0.38296179899035 14.007 13 N 0.38296179899035 0.38296179899035 0.85111460302895 14.007 14 N 0.38296179899035 0.38296179899035 0.38296179899035 14.007 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.088096540000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.088096540000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.088096540000000 Atomic positions (fractional): *1 Zr 0.87500000000000 0.87500000000000 0.62500000000000 91.224 > 1 2 Zr 0.62500000000000 0.87500000000000 0.87500000000000 91.224 > 2 *3 Zr 0.25000000000000 0.75000000000000 0.75000000000000 91.224 > 3 4 Zr 0.12500000000000 0.12500000000000 0.62500000000000 91.224 > 4 5 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 > 5 6 Zr 0.37500000000000 0.12500000000000 0.87500000000000 91.224 > 6 7 Zr 0.87500000000000 0.37500000000000 0.12500000000000 91.224 > 1 8 Zr 0.62500000000000 0.37500000000000 0.37500000000000 91.224 > 2 9 Zr 0.25000000000000 0.25000000000000 0.25000000000000 91.224 > 3 10 Zr 0.12500000000000 0.62500000000000 0.12500000000000 91.224 > 4 11 Zr 0.00000000000000 0.50000000000000 0.50000000000000 91.224 > 5 12 Zr 0.37500000000000 0.62500000000000 0.37500000000000 91.224 > 6 13 Zr 0.37500000000000 0.87500000000000 0.12500000000000 91.224 > 1 14 Zr 0.12500000000000 0.87500000000000 0.37500000000000 91.224 > 2 15 Zr 0.75000000000000 0.75000000000000 0.25000000000000 91.224 > 3 16 Zr 0.62500000000000 0.12500000000000 0.12500000000000 91.224 > 4 17 Zr 0.50000000000000 0.00000000000000 0.50000000000000 91.224 > 5 18 Zr 0.87500000000000 0.12500000000000 0.37500000000000 91.224 > 6 19 Zr 0.37500000000000 0.37500000000000 0.62500000000000 91.224 > 1 20 Zr 0.12500000000000 0.37500000000000 0.87500000000000 91.224 > 2 21 Zr 0.75000000000000 0.25000000000000 0.75000000000000 91.224 > 3 22 Zr 0.62500000000000 0.62500000000000 0.62500000000000 91.224 > 4 23 Zr 0.50000000000000 0.50000000000000 0.00000000000000 91.224 > 5 24 Zr 0.87500000000000 0.62500000000000 0.87500000000000 91.224 > 6 *25 N 0.13296179899035 0.13296179899035 0.86703820100965 14.007 > 7 26 N 0.36703820100965 0.36703820100965 0.86703820100965 14.007 > 8 27 N 0.36703820100965 0.13296179899035 0.63296179899035 14.007 > 9 28 N 0.13296179899035 0.36703820100965 0.63296179899035 14.007 > 10 29 N 0.88296179899035 0.11703820100965 0.61703820100965 14.007 > 11 30 N 0.11703820100965 0.88296179899035 0.61703820100965 14.007 > 12 31 N 0.61703820100965 0.11703820100965 0.88296179899035 14.007 > 13 32 N 0.38296179899035 0.88296179899035 0.88296179899035 14.007 > 14 33 N 0.13296179899035 0.63296179899035 0.36703820100965 14.007 > 7 34 N 0.36703820100965 0.86703820100965 0.36703820100965 14.007 > 8 35 N 0.36703820100965 0.63296179899035 0.13296179899035 14.007 > 9 36 N 0.13296179899035 0.86703820100965 0.13296179899035 14.007 > 10 37 N 0.88296179899035 0.61703820100965 0.11703820100965 14.007 > 11 38 N 0.11703820100965 0.38296179899035 0.11703820100965 14.007 > 12 39 N 0.61703820100965 0.61703820100965 0.38296179899035 14.007 > 13 40 N 0.38296179899035 0.38296179899035 0.38296179899035 14.007 > 14 41 N 0.63296179899035 0.13296179899035 0.36703820100965 14.007 > 7 42 N 0.86703820100965 0.36703820100965 0.36703820100965 14.007 > 8 43 N 0.86703820100965 0.13296179899035 0.13296179899035 14.007 > 9 44 N 0.63296179899035 0.36703820100965 0.13296179899035 14.007 > 10 45 N 0.38296179899035 0.11703820100965 0.11703820100965 14.007 > 11 46 N 0.61703820100965 0.88296179899035 0.11703820100965 14.007 > 12 47 N 0.11703820100965 0.11703820100965 0.38296179899035 14.007 > 13 48 N 0.88296179899035 0.88296179899035 0.38296179899035 14.007 > 14 49 N 0.63296179899035 0.63296179899035 0.86703820100965 14.007 > 7 50 N 0.86703820100965 0.86703820100965 0.86703820100965 14.007 > 8 51 N 0.86703820100965 0.63296179899035 0.63296179899035 14.007 > 9 52 N 0.63296179899035 0.86703820100965 0.63296179899035 14.007 > 10 53 N 0.38296179899035 0.61703820100965 0.61703820100965 14.007 > 11 54 N 0.61703820100965 0.38296179899035 0.61703820100965 14.007 > 12 55 N 0.11703820100965 0.61703820100965 0.88296179899035 14.007 > 13 56 N 0.88296179899035 0.38296179899035 0.88296179899035 14.007 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.088096540000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.088096540000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.088096540000000 Atomic positions (fractional): *1 Zr 0.87500000000000 0.87500000000000 0.62500000000000 91.224 > 1 2 Zr 0.62500000000000 0.87500000000000 0.87500000000000 91.224 > 2 *3 Zr 0.25000000000000 0.75000000000000 0.75000000000000 91.224 > 3 4 Zr 0.12500000000000 0.12500000000000 0.62500000000000 91.224 > 4 5 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 > 5 6 Zr 0.37500000000000 0.12500000000000 0.87500000000000 91.224 > 6 7 Zr 0.87500000000000 0.37500000000000 0.12500000000000 91.224 > 1 8 Zr 0.62500000000000 0.37500000000000 0.37500000000000 91.224 > 2 9 Zr 0.25000000000000 0.25000000000000 0.25000000000000 91.224 > 3 10 Zr 0.12500000000000 0.62500000000000 0.12500000000000 91.224 > 4 11 Zr 0.00000000000000 0.50000000000000 0.50000000000000 91.224 > 5 12 Zr 0.37500000000000 0.62500000000000 0.37500000000000 91.224 > 6 13 Zr 0.37500000000000 0.87500000000000 0.12500000000000 91.224 > 1 14 Zr 0.12500000000000 0.87500000000000 0.37500000000000 91.224 > 2 15 Zr 0.75000000000000 0.75000000000000 0.25000000000000 91.224 > 3 16 Zr 0.62500000000000 0.12500000000000 0.12500000000000 91.224 > 4 17 Zr 0.50000000000000 0.00000000000000 0.50000000000000 91.224 > 5 18 Zr 0.87500000000000 0.12500000000000 0.37500000000000 91.224 > 6 19 Zr 0.37500000000000 0.37500000000000 0.62500000000000 91.224 > 1 20 Zr 0.12500000000000 0.37500000000000 0.87500000000000 91.224 > 2 21 Zr 0.75000000000000 0.25000000000000 0.75000000000000 91.224 > 3 22 Zr 0.62500000000000 0.62500000000000 0.62500000000000 91.224 > 4 23 Zr 0.50000000000000 0.50000000000000 0.00000000000000 91.224 > 5 24 Zr 0.87500000000000 0.62500000000000 0.87500000000000 91.224 > 6 *25 N 0.13296179899035 0.13296179899035 0.86703820100965 14.007 > 7 26 N 0.36703820100965 0.36703820100965 0.86703820100965 14.007 > 8 27 N 0.36703820100965 0.13296179899035 0.63296179899035 14.007 > 9 28 N 0.13296179899035 0.36703820100965 0.63296179899035 14.007 > 10 29 N 0.88296179899035 0.11703820100965 0.61703820100965 14.007 > 11 30 N 0.11703820100965 0.88296179899035 0.61703820100965 14.007 > 12 31 N 0.61703820100965 0.11703820100965 0.88296179899035 14.007 > 13 32 N 0.38296179899035 0.88296179899035 0.88296179899035 14.007 > 14 33 N 0.13296179899035 0.63296179899035 0.36703820100965 14.007 > 7 34 N 0.36703820100965 0.86703820100965 0.36703820100965 14.007 > 8 35 N 0.36703820100965 0.63296179899035 0.13296179899035 14.007 > 9 36 N 0.13296179899035 0.86703820100965 0.13296179899035 14.007 > 10 37 N 0.88296179899035 0.61703820100965 0.11703820100965 14.007 > 11 38 N 0.11703820100965 0.38296179899035 0.11703820100965 14.007 > 12 39 N 0.61703820100965 0.61703820100965 0.38296179899035 14.007 > 13 40 N 0.38296179899035 0.38296179899035 0.38296179899035 14.007 > 14 41 N 0.63296179899035 0.13296179899035 0.36703820100965 14.007 > 7 42 N 0.86703820100965 0.36703820100965 0.36703820100965 14.007 > 8 43 N 0.86703820100965 0.13296179899035 0.13296179899035 14.007 > 9 44 N 0.63296179899035 0.36703820100965 0.13296179899035 14.007 > 10 45 N 0.38296179899035 0.11703820100965 0.11703820100965 14.007 > 11 46 N 0.61703820100965 0.88296179899035 0.11703820100965 14.007 > 12 47 N 0.11703820100965 0.11703820100965 0.38296179899035 14.007 > 13 48 N 0.88296179899035 0.88296179899035 0.38296179899035 14.007 > 14 49 N 0.63296179899035 0.63296179899035 0.86703820100965 14.007 > 7 50 N 0.86703820100965 0.86703820100965 0.86703820100965 14.007 > 8 51 N 0.86703820100965 0.63296179899035 0.63296179899035 14.007 > 9 52 N 0.63296179899035 0.86703820100965 0.63296179899035 14.007 > 10 53 N 0.38296179899035 0.61703820100965 0.61703820100965 14.007 > 11 54 N 0.61703820100965 0.38296179899035 0.61703820100965 14.007 > 12 55 N 0.11703820100965 0.61703820100965 0.88296179899035 14.007 > 13 56 N 0.88296179899035 0.38296179899035 0.88296179899035 14.007 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.0314187 0.0000000 0.0000000 0.0000000 11.0314187 0.0000000 0.0000000 0.0000000 11.0314187 -------------------------- Born effective charges -------------------------- 1 Zr 6.3697249 0.7645551 -0.7645551 0.7645551 6.3697249 -0.7645551 -0.7645551 -0.7645551 6.3697249 2 Zr 6.3697249 -0.7645551 -0.7645551 -0.7645551 6.3697249 0.7645551 -0.7645551 0.7645551 6.3697249 3 Zr 5.2883620 0.0000000 0.0000000 0.0000000 5.2883620 0.0000000 0.0000000 0.0000000 5.2883620 4 Zr 6.3697249 0.7645551 0.7645551 0.7645551 6.3697249 0.7645551 0.7645551 0.7645551 6.3697249 5 Zr 5.2883620 0.0000000 0.0000000 0.0000000 5.2883620 0.0000000 0.0000000 0.0000000 5.2883620 6 Zr 6.3697249 -0.7645551 0.7645551 -0.7645551 6.3697249 -0.7645551 0.7645551 -0.7645551 6.3697249 7 N -4.5069530 -0.3146683 0.3146683 -0.3146683 -4.5069530 0.3146683 0.3146683 0.3146683 -4.5069530 8 N -4.5069530 -0.3146683 -0.3146683 -0.3146683 -4.5069530 -0.3146683 -0.3146683 -0.3146683 -4.5069530 9 N -4.5069530 0.3146683 0.3146683 0.3146683 -4.5069530 -0.3146683 0.3146683 -0.3146683 -4.5069530 10 N -4.5069530 0.3146683 -0.3146683 0.3146683 -4.5069530 0.3146683 -0.3146683 0.3146683 -4.5069530 11 N -4.5069530 0.3146683 0.3146683 0.3146683 -4.5069530 -0.3146683 0.3146683 -0.3146683 -4.5069530 12 N -4.5069530 0.3146683 -0.3146683 0.3146683 -4.5069530 0.3146683 -0.3146683 0.3146683 -4.5069530 13 N -4.5069530 -0.3146683 0.3146683 -0.3146683 -4.5069530 0.3146683 0.3146683 0.3146683 -4.5069530 14 N -4.5069530 -0.3146683 -0.3146683 -0.3146683 -4.5069530 -0.3146683 -0.3146683 -0.3146683 -4.5069530 ---------------------------------------------------------------------------- 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: 4857/4857 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: 0.018 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.020 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 168/168 Permutation basis: 4857/4857 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 2026-01-08 23:25:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:25:21]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.544048270000000 4.544048270000000 b 4.544048270000000 0.000000000000000 4.544048270000000 c 4.544048270000000 4.544048270000000 0.000000000000000 Atomic positions (fractional): 1 Zr 0.62500000000000 0.62500000000000 0.12500000000000 91.224 2 Zr 0.12500000000000 0.62500000000000 0.62500000000000 91.224 3 Zr 0.25000000000000 0.25000000000000 0.25000000000000 91.224 4 Zr 0.62500000000000 0.62500000000000 0.62500000000000 91.224 5 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 6 Zr 0.62500000000000 0.12500000000000 0.62500000000000 91.224 7 N 0.86703820100965 0.86703820100965 0.39888539697105 14.007 8 N 0.86703820100965 0.86703820100965 0.86703820100965 14.007 9 N 0.39888539697105 0.86703820100965 0.86703820100965 14.007 10 N 0.86703820100965 0.39888539697105 0.86703820100965 14.007 11 N 0.85111460302895 0.38296179899035 0.38296179899035 14.007 12 N 0.38296179899035 0.85111460302895 0.38296179899035 14.007 13 N 0.38296179899035 0.38296179899035 0.85111460302895 14.007 14 N 0.38296179899035 0.38296179899035 0.38296179899035 14.007 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.088096540000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.088096540000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.088096540000000 Atomic positions (fractional): 1 Zr 0.87500000000000 0.87500000000000 0.62500000000000 91.224 > 1 2 Zr 0.62500000000000 0.87500000000000 0.87500000000000 91.224 > 2 3 Zr 0.25000000000000 0.75000000000000 0.75000000000000 91.224 > 3 4 Zr 0.12500000000000 0.12500000000000 0.62500000000000 91.224 > 4 5 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 > 5 6 Zr 0.37500000000000 0.12500000000000 0.87500000000000 91.224 > 6 7 Zr 0.87500000000000 0.37500000000000 0.12500000000000 91.224 > 1 8 Zr 0.62500000000000 0.37500000000000 0.37500000000000 91.224 > 2 9 Zr 0.25000000000000 0.25000000000000 0.25000000000000 91.224 > 3 10 Zr 0.12500000000000 0.62500000000000 0.12500000000000 91.224 > 4 11 Zr 0.00000000000000 0.50000000000000 0.50000000000000 91.224 > 5 12 Zr 0.37500000000000 0.62500000000000 0.37500000000000 91.224 > 6 13 Zr 0.37500000000000 0.87500000000000 0.12500000000000 91.224 > 1 14 Zr 0.12500000000000 0.87500000000000 0.37500000000000 91.224 > 2 15 Zr 0.75000000000000 0.75000000000000 0.25000000000000 91.224 > 3 16 Zr 0.62500000000000 0.12500000000000 0.12500000000000 91.224 > 4 17 Zr 0.50000000000000 0.00000000000000 0.50000000000000 91.224 > 5 18 Zr 0.87500000000000 0.12500000000000 0.37500000000000 91.224 > 6 19 Zr 0.37500000000000 0.37500000000000 0.62500000000000 91.224 > 1 20 Zr 0.12500000000000 0.37500000000000 0.87500000000000 91.224 > 2 21 Zr 0.75000000000000 0.25000000000000 0.75000000000000 91.224 > 3 22 Zr 0.62500000000000 0.62500000000000 0.62500000000000 91.224 > 4 23 Zr 0.50000000000000 0.50000000000000 0.00000000000000 91.224 > 5 24 Zr 0.87500000000000 0.62500000000000 0.87500000000000 91.224 > 6 25 N 0.13296179899035 0.13296179899035 0.86703820100965 14.007 > 25 26 N 0.36703820100965 0.36703820100965 0.86703820100965 14.007 > 26 27 N 0.36703820100965 0.13296179899035 0.63296179899035 14.007 > 27 28 N 0.13296179899035 0.36703820100965 0.63296179899035 14.007 > 28 29 N 0.88296179899035 0.11703820100965 0.61703820100965 14.007 > 29 30 N 0.11703820100965 0.88296179899035 0.61703820100965 14.007 > 30 31 N 0.61703820100965 0.11703820100965 0.88296179899035 14.007 > 31 32 N 0.38296179899035 0.88296179899035 0.88296179899035 14.007 > 32 33 N 0.13296179899035 0.63296179899035 0.36703820100965 14.007 > 25 34 N 0.36703820100965 0.86703820100965 0.36703820100965 14.007 > 26 35 N 0.36703820100965 0.63296179899035 0.13296179899035 14.007 > 27 36 N 0.13296179899035 0.86703820100965 0.13296179899035 14.007 > 28 37 N 0.88296179899035 0.61703820100965 0.11703820100965 14.007 > 29 38 N 0.11703820100965 0.38296179899035 0.11703820100965 14.007 > 30 39 N 0.61703820100965 0.61703820100965 0.38296179899035 14.007 > 31 40 N 0.38296179899035 0.38296179899035 0.38296179899035 14.007 > 32 41 N 0.63296179899035 0.13296179899035 0.36703820100965 14.007 > 25 42 N 0.86703820100965 0.36703820100965 0.36703820100965 14.007 > 26 43 N 0.86703820100965 0.13296179899035 0.13296179899035 14.007 > 27 44 N 0.63296179899035 0.36703820100965 0.13296179899035 14.007 > 28 45 N 0.38296179899035 0.11703820100965 0.11703820100965 14.007 > 29 46 N 0.61703820100965 0.88296179899035 0.11703820100965 14.007 > 30 47 N 0.11703820100965 0.11703820100965 0.38296179899035 14.007 > 31 48 N 0.88296179899035 0.88296179899035 0.38296179899035 14.007 > 32 49 N 0.63296179899035 0.63296179899035 0.86703820100965 14.007 > 25 50 N 0.86703820100965 0.86703820100965 0.86703820100965 14.007 > 26 51 N 0.86703820100965 0.63296179899035 0.63296179899035 14.007 > 27 52 N 0.63296179899035 0.86703820100965 0.63296179899035 14.007 > 28 53 N 0.38296179899035 0.61703820100965 0.61703820100965 14.007 > 29 54 N 0.61703820100965 0.38296179899035 0.61703820100965 14.007 > 30 55 N 0.11703820100965 0.61703820100965 0.88296179899035 14.007 > 31 56 N 0.88296179899035 0.38296179899035 0.88296179899035 14.007 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.0314187 0.0000000 0.0000000 0.0000000 11.0314187 0.0000000 0.0000000 0.0000000 11.0314187 -------------------------- Born effective charges -------------------------- 1 Zr 6.3697249 0.7645551 -0.7645551 0.7645551 6.3697249 -0.7645551 -0.7645551 -0.7645551 6.3697249 2 Zr 6.3697249 -0.7645551 -0.7645551 -0.7645551 6.3697249 0.7645551 -0.7645551 0.7645551 6.3697249 3 Zr 5.2883620 0.0000000 0.0000000 0.0000000 5.2883620 0.0000000 0.0000000 0.0000000 5.2883620 4 Zr 6.3697249 0.7645551 0.7645551 0.7645551 6.3697249 0.7645551 0.7645551 0.7645551 6.3697249 5 Zr 5.2883620 0.0000000 0.0000000 0.0000000 5.2883620 0.0000000 0.0000000 0.0000000 5.2883620 6 Zr 6.3697249 -0.7645551 0.7645551 -0.7645551 6.3697249 -0.7645551 0.7645551 -0.7645551 6.3697249 7 N -4.5069530 -0.3146683 0.3146683 -0.3146683 -4.5069530 0.3146683 0.3146683 0.3146683 -4.5069530 8 N -4.5069530 -0.3146683 -0.3146683 -0.3146683 -4.5069530 -0.3146683 -0.3146683 -0.3146683 -4.5069530 9 N -4.5069530 0.3146683 0.3146683 0.3146683 -4.5069530 -0.3146683 0.3146683 -0.3146683 -4.5069530 10 N -4.5069530 0.3146683 -0.3146683 0.3146683 -4.5069530 0.3146683 -0.3146683 0.3146683 -4.5069530 11 N -4.5069530 0.3146683 0.3146683 0.3146683 -4.5069530 -0.3146683 0.3146683 -0.3146683 -4.5069530 12 N -4.5069530 0.3146683 -0.3146683 0.3146683 -4.5069530 0.3146683 -0.3146683 0.3146683 -4.5069530 13 N -4.5069530 -0.3146683 0.3146683 -0.3146683 -4.5069530 0.3146683 0.3146683 0.3146683 -4.5069530 14 N -4.5069530 -0.3146683 -0.3146683 -0.3146683 -4.5069530 -0.3146683 -0.3146683 -0.3146683 -4.5069530 ---------------------------------------------------------------------------- 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[ 3, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000016 (xyz) -0.00000016 (xyz) -0.00000016 (xzy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:25:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:25:24]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.544048270000000 4.544048270000000 b 4.544048270000000 0.000000000000000 4.544048270000000 c 4.544048270000000 4.544048270000000 0.000000000000000 Atomic positions (fractional): 1 Zr 0.62500000000000 0.62500000000000 0.12500000000000 91.224 2 Zr 0.12500000000000 0.62500000000000 0.62500000000000 91.224 3 Zr 0.25000000000000 0.25000000000000 0.25000000000000 91.224 4 Zr 0.62500000000000 0.62500000000000 0.62500000000000 91.224 5 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 6 Zr 0.62500000000000 0.12500000000000 0.62500000000000 91.224 7 N 0.86703820100965 0.86703820100965 0.39888539697105 14.007 8 N 0.86703820100965 0.86703820100965 0.86703820100965 14.007 9 N 0.39888539697105 0.86703820100965 0.86703820100965 14.007 10 N 0.86703820100965 0.39888539697105 0.86703820100965 14.007 11 N 0.85111460302895 0.38296179899035 0.38296179899035 14.007 12 N 0.38296179899035 0.85111460302895 0.38296179899035 14.007 13 N 0.38296179899035 0.38296179899035 0.85111460302895 14.007 14 N 0.38296179899035 0.38296179899035 0.38296179899035 14.007 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.088096540000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.088096540000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.088096540000000 Atomic positions (fractional): 1 Zr 0.87500000000000 0.87500000000000 0.62500000000000 91.224 > 1 2 Zr 0.62500000000000 0.87500000000000 0.87500000000000 91.224 > 2 3 Zr 0.25000000000000 0.75000000000000 0.75000000000000 91.224 > 3 4 Zr 0.12500000000000 0.12500000000000 0.62500000000000 91.224 > 4 5 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 > 5 6 Zr 0.37500000000000 0.12500000000000 0.87500000000000 91.224 > 6 7 Zr 0.87500000000000 0.37500000000000 0.12500000000000 91.224 > 1 8 Zr 0.62500000000000 0.37500000000000 0.37500000000000 91.224 > 2 9 Zr 0.25000000000000 0.25000000000000 0.25000000000000 91.224 > 3 10 Zr 0.12500000000000 0.62500000000000 0.12500000000000 91.224 > 4 11 Zr 0.00000000000000 0.50000000000000 0.50000000000000 91.224 > 5 12 Zr 0.37500000000000 0.62500000000000 0.37500000000000 91.224 > 6 13 Zr 0.37500000000000 0.87500000000000 0.12500000000000 91.224 > 1 14 Zr 0.12500000000000 0.87500000000000 0.37500000000000 91.224 > 2 15 Zr 0.75000000000000 0.75000000000000 0.25000000000000 91.224 > 3 16 Zr 0.62500000000000 0.12500000000000 0.12500000000000 91.224 > 4 17 Zr 0.50000000000000 0.00000000000000 0.50000000000000 91.224 > 5 18 Zr 0.87500000000000 0.12500000000000 0.37500000000000 91.224 > 6 19 Zr 0.37500000000000 0.37500000000000 0.62500000000000 91.224 > 1 20 Zr 0.12500000000000 0.37500000000000 0.87500000000000 91.224 > 2 21 Zr 0.75000000000000 0.25000000000000 0.75000000000000 91.224 > 3 22 Zr 0.62500000000000 0.62500000000000 0.62500000000000 91.224 > 4 23 Zr 0.50000000000000 0.50000000000000 0.00000000000000 91.224 > 5 24 Zr 0.87500000000000 0.62500000000000 0.87500000000000 91.224 > 6 25 N 0.13296179899035 0.13296179899035 0.86703820100965 14.007 > 25 26 N 0.36703820100965 0.36703820100965 0.86703820100965 14.007 > 26 27 N 0.36703820100965 0.13296179899035 0.63296179899035 14.007 > 27 28 N 0.13296179899035 0.36703820100965 0.63296179899035 14.007 > 28 29 N 0.88296179899035 0.11703820100965 0.61703820100965 14.007 > 29 30 N 0.11703820100965 0.88296179899035 0.61703820100965 14.007 > 30 31 N 0.61703820100965 0.11703820100965 0.88296179899035 14.007 > 31 32 N 0.38296179899035 0.88296179899035 0.88296179899035 14.007 > 32 33 N 0.13296179899035 0.63296179899035 0.36703820100965 14.007 > 25 34 N 0.36703820100965 0.86703820100965 0.36703820100965 14.007 > 26 35 N 0.36703820100965 0.63296179899035 0.13296179899035 14.007 > 27 36 N 0.13296179899035 0.86703820100965 0.13296179899035 14.007 > 28 37 N 0.88296179899035 0.61703820100965 0.11703820100965 14.007 > 29 38 N 0.11703820100965 0.38296179899035 0.11703820100965 14.007 > 30 39 N 0.61703820100965 0.61703820100965 0.38296179899035 14.007 > 31 40 N 0.38296179899035 0.38296179899035 0.38296179899035 14.007 > 32 41 N 0.63296179899035 0.13296179899035 0.36703820100965 14.007 > 25 42 N 0.86703820100965 0.36703820100965 0.36703820100965 14.007 > 26 43 N 0.86703820100965 0.13296179899035 0.13296179899035 14.007 > 27 44 N 0.63296179899035 0.36703820100965 0.13296179899035 14.007 > 28 45 N 0.38296179899035 0.11703820100965 0.11703820100965 14.007 > 29 46 N 0.61703820100965 0.88296179899035 0.11703820100965 14.007 > 30 47 N 0.11703820100965 0.11703820100965 0.38296179899035 14.007 > 31 48 N 0.88296179899035 0.88296179899035 0.38296179899035 14.007 > 32 49 N 0.63296179899035 0.63296179899035 0.86703820100965 14.007 > 25 50 N 0.86703820100965 0.86703820100965 0.86703820100965 14.007 > 26 51 N 0.86703820100965 0.63296179899035 0.63296179899035 14.007 > 27 52 N 0.63296179899035 0.86703820100965 0.63296179899035 14.007 > 28 53 N 0.38296179899035 0.61703820100965 0.61703820100965 14.007 > 29 54 N 0.61703820100965 0.38296179899035 0.61703820100965 14.007 > 30 55 N 0.11703820100965 0.61703820100965 0.88296179899035 14.007 > 31 56 N 0.88296179899035 0.38296179899035 0.88296179899035 14.007 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 11.0314187 0.0000000 0.0000000 0.0000000 11.0314187 0.0000000 0.0000000 0.0000000 11.0314187 -------------------------- Born effective charges -------------------------- 1 Zr 6.3697249 0.7645551 -0.7645551 0.7645551 6.3697249 -0.7645551 -0.7645551 -0.7645551 6.3697249 2 Zr 6.3697249 -0.7645551 -0.7645551 -0.7645551 6.3697249 0.7645551 -0.7645551 0.7645551 6.3697249 3 Zr 5.2883620 0.0000000 0.0000000 0.0000000 5.2883620 0.0000000 0.0000000 0.0000000 5.2883620 4 Zr 6.3697249 0.7645551 0.7645551 0.7645551 6.3697249 0.7645551 0.7645551 0.7645551 6.3697249 5 Zr 5.2883620 0.0000000 0.0000000 0.0000000 5.2883620 0.0000000 0.0000000 0.0000000 5.2883620 6 Zr 6.3697249 -0.7645551 0.7645551 -0.7645551 6.3697249 -0.7645551 0.7645551 -0.7645551 6.3697249 7 N -4.5069530 -0.3146683 0.3146683 -0.3146683 -4.5069530 0.3146683 0.3146683 0.3146683 -4.5069530 8 N -4.5069530 -0.3146683 -0.3146683 -0.3146683 -4.5069530 -0.3146683 -0.3146683 -0.3146683 -4.5069530 9 N -4.5069530 0.3146683 0.3146683 0.3146683 -4.5069530 -0.3146683 0.3146683 -0.3146683 -4.5069530 10 N -4.5069530 0.3146683 -0.3146683 0.3146683 -4.5069530 0.3146683 -0.3146683 0.3146683 -4.5069530 11 N -4.5069530 0.3146683 0.3146683 0.3146683 -4.5069530 -0.3146683 0.3146683 -0.3146683 -4.5069530 12 N -4.5069530 0.3146683 -0.3146683 0.3146683 -4.5069530 0.3146683 -0.3146683 0.3146683 -4.5069530 13 N -4.5069530 -0.3146683 0.3146683 -0.3146683 -4.5069530 0.3146683 0.3146683 0.3146683 -4.5069530 14 N -4.5069530 -0.3146683 -0.3146683 -0.3146683 -4.5069530 -0.3146683 -0.3146683 -0.3146683 -4.5069530 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000016 (xyz) -0.00000016 (xyz) -0.00000016 (xzy) 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: 0.73, Number of G-points: 307, Lambda: 0.25 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: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-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 2.259 ( -0.000 0.000 0.000) 0.000 2.259 ( 0.000 -0.000 0.000) 0.000 2.259 ( 0.000 0.000 -0.000) 0.000 3.121 ( 0.000 -0.000 0.000) 0.000 3.121 ( -0.000 0.000 0.000) 0.000 3.121 ( 0.000 -0.000 0.000) 0.000 5.418 ( -0.000 0.000 -0.000) 0.000 5.418 ( -0.000 0.000 0.000) 0.000 5.750 ( 0.000 0.000 -0.000) 0.000 5.750 ( 0.000 -0.000 -0.000) 0.000 5.750 ( 0.000 0.000 0.000) 0.000 5.818 ( 0.000 -0.000 -0.000) 0.000 5.818 ( 0.000 -0.000 -0.000) 0.000 5.818 ( 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 9.501 ( 0.000 0.000 0.000) 0.000 9.918 ( -0.000 0.000 -0.000) 0.000 9.918 ( 0.000 -0.000 -0.000) 0.000 9.918 ( 0.000 -0.000 -0.000) 0.000 11.755 ( -0.000 0.000 0.000) 0.000 12.292 ( 0.000 0.000 0.000) 0.000 12.292 ( 0.000 0.000 0.000) 0.000 12.292 ( 0.000 0.000 0.000) 0.000 12.889 ( 0.000 -0.000 -0.000) 0.000 12.889 ( 0.000 0.000 0.000) 0.000 14.317 ( -0.000 0.000 -0.000) 0.000 14.317 ( 0.000 -0.000 -0.000) 0.000 14.317 ( 0.000 -0.000 -0.000) 0.000 14.869 ( -0.000 0.000 -0.000) 0.000 14.869 ( -0.000 -0.000 0.000) 0.000 15.776 ( -0.000 0.000 -0.000) 0.000 15.776 ( 0.000 0.000 -0.000) 0.000 15.776 ( 0.000 -0.000 0.000) 0.000 18.682 ( 0.000 -0.000 0.000) 0.000 18.682 ( -0.000 0.000 0.000) 0.000 18.682 ( 0.000 -0.000 0.000) 0.000 21.241 ( 0.000 0.000 -0.000) 0.000 23.282 ( 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: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( -15.813 15.813 15.813) 27.388 0.624 ( -15.813 15.813 15.813) 27.388 1.419 ( -42.706 42.706 42.706) 73.969 2.261 ( -0.130 0.130 0.130) 0.224 2.407 ( -7.906 7.906 7.906) 13.693 2.407 ( -7.906 7.906 7.906) 13.693 3.436 ( -18.317 18.317 18.317) 31.727 3.436 ( -18.317 18.317 18.317) 31.727 5.131 ( 12.013 -12.013 -12.013) 20.808 5.131 ( 12.013 -12.013 -12.013) 20.808 5.462 ( -1.928 1.928 1.928) 3.339 5.744 ( -0.245 0.245 0.245) 0.424 5.890 ( -6.066 6.066 6.066) 10.506 5.890 ( -6.066 6.066 6.066) 10.506 6.036 ( -10.593 10.593 10.593) 18.347 6.036 ( -10.593 10.593 10.593) 18.347 9.005 ( -1.486 1.486 1.486) 2.574 9.423 ( 4.666 -4.666 -4.666) 8.081 9.423 ( 4.666 -4.666 -4.666) 8.081 9.986 ( -4.110 4.110 4.110) 7.119 9.986 ( -4.110 4.110 4.110) 7.119 9.987 ( -4.064 4.064 4.064) 7.039 10.646 ( -6.140 6.140 6.140) 10.634 11.639 ( 6.804 -6.804 -6.804) 11.786 12.264 ( 2.261 -2.261 -2.261) 3.916 12.264 ( 2.261 -2.261 -2.261) 3.916 12.287 ( 0.354 -0.354 -0.354) 0.614 12.891 ( -0.416 0.416 0.416) 0.721 12.891 ( -0.416 0.416 0.416) 0.721 14.361 ( -2.558 2.558 2.558) 4.431 14.361 ( -2.558 2.558 2.558) 4.431 14.804 ( 3.718 -3.718 -3.718) 6.440 14.804 ( 3.718 -3.718 -3.718) 6.440 15.787 ( -0.502 0.502 0.502) 0.869 15.787 ( -0.502 0.502 0.502) 0.869 15.810 ( -1.729 1.729 1.729) 2.994 18.672 ( 0.593 -0.593 -0.593) 1.028 18.672 ( 0.593 -0.593 -0.593) 1.028 18.677 ( 0.259 -0.259 -0.259) 0.449 20.534 ( -2.023 2.023 2.023) 3.503 21.247 ( -0.549 0.549 0.549) 0.952 23.218 ( 3.798 -3.798 -3.798) 6.578 ======================= Grid point 2 (3/47) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( -9.119 9.119 9.119) 15.794 1.027 ( -9.119 9.119 9.119) 15.794 2.266 ( -0.129 0.129 0.129) 0.223 2.720 ( -10.441 10.441 10.441) 18.085 2.720 ( -10.441 10.441 10.441) 18.085 2.807 ( -41.111 41.111 41.111) 71.205 4.185 ( -24.061 24.061 24.061) 41.675 4.185 ( -24.061 24.061 24.061) 41.675 4.726 ( 12.144 -12.144 -12.144) 21.035 4.726 ( 12.144 -12.144 -12.144) 21.035 5.459 ( 2.787 -2.787 -2.787) 4.826 5.855 ( -7.155 7.155 7.155) 12.393 6.207 ( -12.387 12.387 12.387) 21.456 6.207 ( -12.387 12.387 12.387) 21.456 6.403 ( -12.778 12.778 12.778) 22.132 6.403 ( -12.778 12.778 12.778) 22.132 8.957 ( 5.671 -5.671 -5.671) 9.822 9.205 ( 8.214 -8.214 -8.214) 14.227 9.205 ( 8.214 -8.214 -8.214) 14.227 10.171 ( -6.813 6.813 6.813) 11.800 10.180 ( -7.372 7.372 7.372) 12.768 10.180 ( -7.372 7.372 7.372) 12.768 11.007 ( -15.726 15.726 15.726) 27.238 11.336 ( 10.838 -10.838 -10.838) 18.772 12.095 ( 8.506 -8.506 -8.506) 14.733 12.095 ( 8.506 -8.506 -8.506) 14.733 12.267 ( 0.855 -0.855 -0.855) 1.481 12.942 ( -2.791 2.791 2.791) 4.833 12.942 ( -2.791 2.791 2.791) 4.833 14.460 ( -1.943 1.943 1.943) 3.366 14.460 ( -1.943 1.943 1.943) 3.366 14.663 ( 3.053 -3.053 -3.053) 5.288 14.663 ( 3.053 -3.053 -3.053) 5.288 15.793 ( 0.445 -0.445 -0.445) 0.772 15.793 ( 0.445 -0.445 -0.445) 0.772 15.860 ( -0.805 0.805 0.805) 1.394 18.648 ( 0.766 -0.766 -0.766) 1.327 18.648 ( 0.766 -0.766 -0.766) 1.327 18.667 ( 0.326 -0.326 -0.326) 0.565 20.615 ( -2.522 2.522 2.522) 4.369 21.297 ( -2.839 2.839 2.839) 4.918 23.036 ( 7.124 -7.124 -7.124) 12.340 ======================= Grid point 3 (4/47) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( -5.904 5.904 5.904) 10.226 1.267 ( -5.904 5.904 5.904) 10.226 2.268 ( -0.039 0.039 0.039) 0.067 3.053 ( -9.108 9.108 9.108) 15.776 3.053 ( -9.108 9.108 9.108) 15.776 4.093 ( -35.159 35.159 35.159) 60.897 4.341 ( 10.665 -10.665 -10.665) 18.473 4.341 ( 10.665 -10.665 -10.665) 18.473 4.893 ( -17.922 17.922 17.922) 31.042 4.893 ( -17.922 17.922 17.922) 31.042 5.349 ( 1.624 -1.624 -1.624) 2.813 6.164 ( -10.548 10.548 10.548) 18.269 6.512 ( -5.488 5.488 5.488) 9.505 6.512 ( -5.488 5.488 5.488) 9.505 7.067 ( -26.636 26.636 26.636) 46.136 7.067 ( -26.636 26.636 26.636) 46.136 8.597 ( 16.131 -16.131 -16.131) 27.940 8.915 ( 8.625 -8.625 -8.625) 14.940 8.915 ( 8.625 -8.625 -8.625) 14.940 10.411 ( -7.245 7.245 7.245) 12.548 10.442 ( -7.807 7.807 7.807) 13.522 10.442 ( -7.807 7.807 7.807) 13.522 10.959 ( 10.829 -10.829 -10.829) 18.756 11.638 ( -20.589 20.589 20.589) 35.661 11.698 ( 15.142 -15.142 -15.142) 26.227 11.698 ( 15.142 -15.142 -15.142) 26.227 12.230 ( 1.342 -1.342 -1.342) 2.324 13.058 ( -3.790 3.790 3.790) 6.564 13.058 ( -3.790 3.790 3.790) 6.564 14.356 ( 5.991 -5.991 -5.991) 10.377 14.356 ( 5.991 -5.991 -5.991) 10.377 14.753 ( -6.494 6.494 6.494) 11.247 14.753 ( -6.494 6.494 6.494) 11.247 15.742 ( 2.823 -2.823 -2.823) 4.889 15.742 ( 2.823 -2.823 -2.823) 4.889 15.836 ( 2.371 -2.371 -2.371) 4.107 18.627 ( 0.462 -0.462 -0.462) 0.800 18.627 ( 0.462 -0.462 -0.462) 0.800 18.657 ( 0.299 -0.299 -0.299) 0.518 20.687 ( -1.780 1.780 1.780) 3.083 21.449 ( -6.367 6.367 6.367) 11.029 22.759 ( 9.497 -9.497 -9.497) 16.449 ======================= Grid point 4 (5/47) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.427 ( -3.637 3.637 3.637) 6.299 1.427 ( -3.637 3.637 3.637) 6.299 2.269 ( 0.017 -0.017 -0.017) 0.029 3.294 ( -5.291 5.291 5.291) 9.165 3.294 ( -5.291 5.291 5.291) 9.165 4.040 ( 7.086 -7.086 -7.086) 12.273 4.040 ( 7.086 -7.086 -7.086) 12.273 4.796 ( -4.648 4.648 4.648) 8.051 5.374 ( -11.083 11.083 11.083) 19.196 5.374 ( -11.083 11.083 11.083) 19.196 5.703 ( -25.590 25.590 25.590) 44.324 6.486 ( -8.117 8.117 8.117) 14.058 6.607 ( -0.685 0.685 0.685) 1.187 6.607 ( -0.685 0.685 0.685) 1.187 7.921 ( 23.876 -23.876 -23.876) 41.354 7.941 ( -21.535 21.535 21.535) 37.300 7.941 ( -21.535 21.535 21.535) 37.300 8.720 ( 0.760 -0.760 -0.760) 1.316 8.720 ( 0.760 -0.760 -0.760) 1.316 10.612 ( -0.102 0.102 0.102) 0.177 10.612 ( -0.102 0.102 0.102) 0.177 10.618 ( -4.821 4.821 4.821) 8.349 10.660 ( 6.694 -6.694 -6.694) 11.594 11.186 ( 12.619 -12.619 -12.619) 21.858 11.186 ( 12.619 -12.619 -12.619) 21.858 12.186 ( 1.200 -1.200 -1.200) 2.078 12.258 ( -15.097 15.097 15.097) 26.148 13.164 ( -2.309 2.309 2.309) 3.999 13.164 ( -2.309 2.309 2.309) 3.999 14.174 ( 4.330 -4.330 -4.330) 7.500 14.174 ( 4.330 -4.330 -4.330) 7.500 14.996 ( -7.590 7.590 7.590) 13.146 14.996 ( -7.590 7.590 7.590) 13.146 15.606 ( 5.147 -5.147 -5.147) 8.914 15.606 ( 5.147 -5.147 -5.147) 8.914 15.722 ( 3.859 -3.859 -3.859) 6.684 18.618 ( 0.101 -0.101 -0.101) 0.175 18.618 ( 0.101 -0.101 -0.101) 0.175 18.648 ( 0.246 -0.246 -0.246) 0.426 20.733 ( -1.013 1.013 1.013) 1.755 21.705 ( -8.803 8.803 8.803) 15.248 22.425 ( 10.368 -10.368 -10.368) 17.959 ======================= Grid point 5 (6/47) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.490 ( -0.000 0.000 0.000) 0.000 1.490 ( -0.000 0.000 0.000) 0.000 2.268 ( -0.000 0.000 0.000) 0.000 3.387 ( -0.000 0.000 0.000) 0.000 3.387 ( -0.000 0.000 0.000) 0.000 3.913 ( -0.000 0.000 0.000) 0.000 3.913 ( -0.000 0.000 0.000) 0.000 4.818 ( -0.000 0.000 0.000) 0.000 5.573 ( -0.000 0.000 0.000) 0.000 5.573 ( -0.000 0.000 0.000) 0.000 6.367 ( 0.000 -0.000 -0.000) 0.000 6.604 ( 0.000 -0.000 -0.000) 0.000 6.604 ( 0.000 -0.000 -0.000) 0.000 6.678 ( 0.000 -0.000 -0.000) 0.000 7.284 ( -0.000 0.000 0.000) 0.000 8.241 ( 0.000 -0.000 -0.000) 0.000 8.241 ( 0.000 -0.000 -0.000) 0.000 8.854 ( 0.000 -0.000 -0.000) 0.000 8.854 ( 0.000 -0.000 -0.000) 0.000 10.483 ( -0.000 0.000 0.000) 0.000 10.483 ( -0.000 0.000 0.000) 0.000 10.546 ( -0.000 0.000 0.000) 0.000 10.702 ( -0.000 0.000 0.000) 0.000 11.025 ( -0.000 0.000 0.000) 0.000 11.025 ( -0.000 0.000 0.000) 0.000 12.164 ( -0.000 0.000 0.000) 0.000 12.525 ( -0.000 0.000 0.000) 0.000 13.202 ( -0.000 0.000 0.000) 0.000 13.202 ( -0.000 0.000 0.000) 0.000 14.099 ( -0.000 0.000 0.000) 0.000 14.099 ( -0.000 0.000 0.000) 0.000 15.168 ( 0.000 -0.000 -0.000) 0.000 15.168 ( 0.000 -0.000 -0.000) 0.000 15.475 ( -0.000 0.000 0.000) 0.000 15.475 ( -0.000 0.000 0.000) 0.000 15.645 ( -0.000 0.000 0.000) 0.000 18.617 ( -0.000 0.000 0.000) 0.000 18.617 ( -0.000 0.000 0.000) 0.000 18.643 ( -0.000 0.000 0.000) 0.000 20.750 ( -0.000 0.000 0.000) 0.000 21.948 ( 0.000 -0.000 -0.000) 0.000 22.156 ( -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: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( -0.000 0.000 37.161) 37.161 0.855 ( -0.000 0.000 37.161) 37.161 1.543 ( -0.000 0.000 69.196) 69.196 2.391 ( -0.000 0.000 10.468) 10.468 2.391 ( -0.000 0.000 10.468) 10.468 2.398 ( -0.000 0.000 12.159) 12.159 3.590 ( -0.000 0.000 38.278) 38.278 3.590 ( -0.000 0.000 38.278) 38.278 4.937 ( 0.000 -0.000 -24.074) 24.074 5.367 ( 0.000 -0.000 -4.647) 4.647 5.469 ( -0.000 0.000 4.134) 4.134 5.623 ( 0.000 -0.000 -7.135) 7.135 5.623 ( 0.000 -0.000 -7.135) 7.135 5.996 ( -0.000 0.000 12.007) 12.007 5.996 ( -0.000 0.000 12.007) 12.007 6.249 ( -0.000 0.000 26.156) 26.156 9.022 ( -0.000 0.000 3.435) 3.435 9.382 ( 0.000 -0.000 -10.597) 10.597 9.382 ( 0.000 -0.000 -10.597) 10.597 9.957 ( -0.000 0.000 3.832) 3.832 9.957 ( -0.000 0.000 3.832) 3.832 10.114 ( -0.000 0.000 17.333) 17.333 10.746 ( -0.000 0.000 18.589) 18.589 11.598 ( 0.000 -0.000 -14.123) 14.123 12.271 ( 0.000 -0.000 -1.879) 1.879 12.271 ( 0.000 -0.000 -1.879) 1.879 12.278 ( 0.000 -0.000 -1.192) 1.192 12.880 ( 0.000 -0.000 -0.816) 0.816 12.896 ( -0.000 0.000 0.659) 0.659 14.303 ( 0.000 -0.000 -1.265) 1.265 14.303 ( 0.000 -0.000 -1.265) 1.265 14.734 ( 0.000 -0.000 -11.787) 11.787 14.825 ( 0.000 -0.000 -4.130) 4.130 15.793 ( -0.000 0.000 1.149) 1.149 15.814 ( -0.000 0.000 3.236) 3.236 15.814 ( -0.000 0.000 3.236) 3.236 18.630 ( 0.000 -0.000 -4.603) 4.603 18.630 ( 0.000 -0.000 -4.603) 4.603 18.834 ( -0.000 0.000 13.365) 13.365 20.542 ( -0.000 0.000 3.813) 3.813 21.245 ( -0.000 0.000 0.364) 0.364 23.197 ( 0.000 -0.000 -7.686) 7.686 ======================= Grid point 13 (8/47) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( 5.985 -5.985 34.491) 35.514 1.283 ( -2.188 2.188 30.788) 30.943 2.399 ( 5.698 -5.698 11.914) 14.383 2.527 ( -17.370 17.370 42.264) 48.884 2.692 ( -7.180 7.180 15.462) 18.498 2.706 ( -16.913 16.913 28.732) 37.386 4.081 ( -5.882 5.882 36.928) 37.853 4.209 ( -13.212 13.212 41.940) 45.914 4.657 ( 4.099 -4.099 -16.942) 17.906 5.021 ( 16.476 -16.476 -6.746) 24.257 5.497 ( 1.751 -1.751 -1.758) 3.037 5.723 ( -11.274 11.274 2.854) 16.197 5.815 ( -15.826 15.826 -6.676) 23.356 6.227 ( -8.607 8.607 19.343) 22.854 6.241 ( -8.709 8.709 15.461) 19.767 6.545 ( -2.021 2.021 22.159) 22.343 9.005 ( 3.566 -3.566 -2.866) 5.800 9.200 ( 3.549 -3.549 -14.617) 15.454 9.206 ( 3.258 -3.258 -14.902) 15.598 10.060 ( -4.291 4.291 5.345) 8.087 10.070 ( -4.978 4.978 6.321) 9.461 10.351 ( -0.699 0.699 23.324) 23.345 11.052 ( -4.442 4.442 30.191) 30.837 11.348 ( 5.235 -5.235 -19.325) 20.694 12.172 ( 6.450 -6.450 -5.340) 10.569 12.193 ( 5.031 -5.031 -4.145) 8.234 12.262 ( 0.259 -0.259 -1.674) 1.713 12.885 ( -1.666 1.666 -0.368) 2.385 12.933 ( -2.275 2.275 2.695) 4.197 14.328 ( -3.589 3.589 -2.168) 5.520 14.392 ( -7.099 7.099 -2.757) 10.411 14.571 ( 0.114 -0.114 -14.001) 14.002 14.727 ( 3.337 -3.337 -5.602) 7.325 15.778 ( 1.357 -1.357 -0.538) 1.993 15.850 ( 0.630 -0.630 3.749) 3.853 15.880 ( -1.065 1.065 4.154) 4.418 18.510 ( 3.247 -3.247 -7.401) 8.710 18.578 ( -0.795 0.795 -6.042) 6.146 18.992 ( 2.817 -2.817 19.346) 19.752 20.614 ( -1.623 1.623 5.043) 5.541 21.261 ( -1.429 1.429 0.701) 2.139 23.052 ( 3.530 -3.530 -11.224) 12.284 ======================= Grid point 14 (9/47) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.397 ( 7.511 -7.511 34.229) 35.840 1.579 ( 2.744 -2.744 23.910) 24.222 2.403 ( 6.102 -6.102 12.405) 15.111 2.973 ( -9.583 9.583 13.183) 18.906 3.019 ( -6.702 6.702 14.477) 17.303 3.825 ( -30.178 30.178 46.042) 62.780 4.339 ( 4.786 -4.786 -9.306) 11.507 4.587 ( 15.094 -15.094 -7.375) 22.584 4.632 ( -8.638 8.638 18.480) 22.152 4.946 ( -13.000 13.000 33.065) 37.833 5.391 ( 3.383 -3.383 -3.380) 5.858 6.060 ( -10.858 10.858 11.335) 19.086 6.081 ( -15.208 15.208 -8.449) 23.108 6.765 ( -20.655 20.655 22.758) 37.030 6.781 ( -0.663 0.663 21.106) 21.127 6.899 ( -23.273 23.273 29.410) 44.138 8.740 ( 12.122 -12.122 -14.559) 22.491 8.929 ( 5.116 -5.116 -15.861) 17.433 8.945 ( 5.343 -5.343 -13.726) 15.668 10.241 ( -7.074 7.074 3.356) 10.552 10.299 ( -7.862 7.862 8.268) 13.856 10.624 ( 0.323 -0.323 23.623) 23.627 10.981 ( 6.820 -6.820 -20.700) 22.837 11.585 ( -9.375 9.375 30.954) 33.673 11.868 ( 12.235 -12.235 -6.948) 18.645 11.920 ( 13.813 -13.813 -8.045) 21.127 12.231 ( 0.641 -0.641 -1.875) 2.083 12.957 ( -4.492 4.492 0.465) 6.369 13.044 ( -3.559 3.559 4.021) 6.442 14.300 ( 1.809 -1.809 -15.950) 16.154 14.358 ( -0.474 0.474 -5.935) 5.973 14.631 ( -1.943 1.943 -2.494) 3.710 14.656 ( -10.541 10.541 0.188) 14.909 15.712 ( 2.420 -2.420 -4.402) 5.576 15.850 ( 3.017 -3.017 2.755) 5.079 15.919 ( 2.154 -2.154 4.175) 5.168 18.361 ( 0.311 -0.311 -11.825) 11.834 18.542 ( -2.025 2.025 -5.872) 6.534 19.121 ( 7.589 -7.589 24.730) 26.959 20.701 ( -0.804 0.804 5.177) 5.301 21.351 ( -5.838 5.838 2.023) 8.500 22.803 ( 6.289 -6.289 -14.033) 16.614 ======================= Grid point 15 (10/47) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( 7.431 -7.431 35.168) 36.704 1.697 ( 6.497 -6.497 16.383) 18.784 2.402 ( 6.382 -6.382 12.403) 15.339 3.276 ( -3.966 3.966 10.405) 11.820 3.291 ( -5.974 5.974 12.094) 14.752 4.119 ( 6.866 -6.866 -3.080) 10.187 4.211 ( 11.809 -11.809 -5.946) 17.727 4.732 ( -10.295 10.295 15.136) 21.002 5.008 ( -14.308 14.308 3.874) 20.602 5.434 ( -6.479 6.479 13.710) 16.490 5.510 ( -15.541 15.541 21.189) 30.529 6.313 ( -11.934 11.934 -0.844) 16.899 6.409 ( -8.836 8.836 10.296) 16.191 6.899 ( 5.511 -5.511 12.049) 14.350 7.593 ( -27.557 27.557 23.791) 45.659 7.829 ( -20.889 20.889 30.459) 42.431 8.187 ( 19.192 -19.192 -16.931) 31.989 8.672 ( 2.032 -2.032 -13.086) 13.398 8.721 ( 1.533 -1.533 -6.253) 6.618 10.389 ( -5.345 5.345 -5.531) 9.366 10.538 ( -4.428 4.428 4.066) 7.466 10.639 ( 3.805 -3.805 -18.131) 18.913 10.820 ( 1.940 -1.940 16.752) 16.975 11.369 ( 14.846 -14.846 -10.889) 23.650 11.445 ( 19.410 -19.410 -7.318) 28.409 12.202 ( 0.860 -0.860 -0.127) 1.222 12.231 ( -10.197 10.197 29.718) 33.032 13.070 ( -4.926 4.926 0.373) 6.977 13.131 ( -1.858 1.858 -1.072) 2.838 14.111 ( 0.114 -0.114 -12.382) 12.383 14.216 ( 3.921 -3.921 -8.035) 9.763 14.780 ( -10.095 10.095 1.114) 14.320 14.904 ( -10.407 10.407 1.092) 14.759 15.575 ( 3.588 -3.588 -7.485) 9.043 15.766 ( 6.473 -6.473 0.803) 9.190 15.875 ( 6.104 -6.104 5.393) 10.178 18.243 ( -3.452 3.452 -15.822) 16.559 18.541 ( -2.968 2.968 -4.297) 6.007 19.199 ( 11.545 -11.545 27.672) 32.130 20.759 ( 0.363 -0.363 4.603) 4.632 21.563 ( -10.043 10.043 4.041) 14.766 22.480 ( 7.746 -7.746 -15.766) 19.198 ======================= Grid point 16 (11/47) ======================= q-point: ( 0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.652 ( 9.132 -9.132 6.544) 14.478 1.825 ( 9.471 -9.471 35.421) 37.869 2.395 ( 6.157 -6.157 11.403) 14.347 3.419 ( -0.316 0.316 6.468) 6.483 3.466 ( 1.358 -1.358 8.967) 9.171 3.962 ( 5.690 -5.690 -2.768) 8.509 4.009 ( 3.964 -3.964 6.642) 8.692 4.808 ( 0.067 -0.067 -1.368) 1.371 5.329 ( -14.211 14.211 -4.377) 20.568 5.505 ( -0.011 0.011 -11.768) 11.768 6.271 ( -15.638 15.638 17.042) 27.920 6.622 ( -7.010 7.010 16.656) 19.383 6.642 ( -4.918 4.918 6.281) 9.371 6.800 ( 10.507 -10.507 3.432) 15.250 7.443 ( 18.910 -18.910 -13.901) 30.140 8.190 ( -6.521 6.521 3.184) 9.757 8.282 ( 0.973 -0.973 5.395) 5.567 8.724 ( -13.434 13.434 2.871) 19.214 8.911 ( -2.900 2.900 13.111) 13.737 10.354 ( -6.399 6.399 -8.135) 12.168 10.379 ( 8.234 -8.234 -18.385) 21.763 10.455 ( -2.673 2.673 -11.401) 12.011 10.979 ( 7.069 -7.069 17.303) 19.983 11.073 ( 5.765 -5.765 -1.640) 8.316 11.073 ( 4.753 -4.753 1.928) 6.993 12.189 ( 1.304 -1.304 1.712) 2.516 12.632 ( -0.053 0.053 17.592) 17.592 13.089 ( -1.935 1.935 -11.708) 12.024 13.171 ( -3.218 3.218 1.275) 4.726 14.045 ( -2.473 2.473 -4.901) 6.020 14.073 ( 0.868 -0.868 -6.566) 6.680 15.039 ( -10.584 10.584 2.428) 15.164 15.046 ( -3.324 3.324 -9.780) 10.851 15.478 ( -1.186 1.186 1.934) 2.560 15.592 ( 8.625 -8.625 -1.045) 12.242 15.808 ( 6.305 -6.305 9.178) 12.796 18.166 ( -6.806 6.806 -18.717) 21.047 18.572 ( -2.897 2.897 -2.214) 4.657 19.225 ( 13.894 -13.894 28.074) 34.267 20.787 ( 1.319 -1.319 3.823) 4.254 21.852 ( -10.078 10.078 4.123) 14.837 22.143 ( 5.684 -5.684 -14.745) 16.794 ======================= Grid point 17 (12/47) ======================= q-point: (-0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.450 ( 10.181 -10.181 -3.490) 14.815 1.949 ( 14.669 -14.669 34.249) 40.042 2.384 ( 5.387 -5.387 9.789) 12.404 3.400 ( 6.164 -6.164 0.889) 8.762 3.430 ( 7.488 -7.488 3.634) 11.195 3.937 ( -3.854 3.854 2.118) 5.847 4.098 ( -1.704 1.704 12.917) 13.140 4.823 ( -0.196 0.196 1.503) 1.528 5.249 ( 4.674 -4.674 -22.312) 23.271 5.484 ( -3.944 3.944 -7.030) 8.974 6.035 ( 25.967 -25.967 -21.176) 42.391 6.441 ( 6.883 -6.883 -15.292) 18.128 6.644 ( 10.388 -10.388 1.294) 14.748 6.892 ( 2.301 -2.301 19.181) 19.455 7.672 ( -20.849 20.849 23.476) 37.690 8.157 ( 15.803 -15.803 -7.376) 23.535 8.193 ( 5.878 -5.878 -4.073) 9.257 8.727 ( 7.397 -7.397 -6.843) 12.500 8.761 ( 9.138 -9.138 -7.186) 14.786 10.246 ( -13.579 13.579 -10.642) 21.954 10.494 ( -9.469 9.469 -3.991) 13.974 10.750 ( 10.988 -10.988 -4.766) 16.254 10.762 ( -10.250 10.250 17.970) 23.087 10.986 ( -5.416 5.416 -1.752) 7.858 11.271 ( -1.500 1.500 20.932) 21.039 12.178 ( 0.166 -0.166 -0.315) 0.393 12.531 ( 16.152 -16.152 -1.106) 22.869 13.042 ( -3.830 3.830 -9.728) 11.134 13.220 ( 0.838 -0.838 1.738) 2.104 14.061 ( -4.898 4.898 -3.096) 7.587 14.090 ( -5.150 5.150 -2.611) 7.737 14.868 ( 2.307 -2.307 -17.314) 17.618 15.190 ( 4.036 -4.036 2.038) 6.061 15.459 ( -2.695 2.695 -1.640) 4.149 15.647 ( -4.334 4.334 10.636) 12.276 15.821 ( 2.891 -2.891 11.090) 11.820 18.134 ( -9.561 9.561 -19.501) 23.730 18.613 ( -1.992 1.992 -0.297) 2.832 19.208 ( 14.709 -14.709 26.058) 33.343 20.783 ( 2.471 -2.471 3.083) 4.660 21.749 ( 6.720 -6.720 -14.065) 16.975 22.253 ( -12.870 12.870 5.060) 18.892 ======================= Grid point 18 (13/47) ======================= q-point: (-0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( 8.210 -8.210 -10.147) 15.419 1.917 ( 20.258 -20.258 29.196) 40.905 2.373 ( 4.560 -4.560 8.016) 10.288 3.188 ( 10.703 -10.703 -4.459) 15.780 3.241 ( 11.058 -11.058 -0.267) 15.640 4.135 ( -10.001 10.001 3.991) 14.696 4.342 ( -6.893 6.893 12.615) 15.942 4.546 ( 28.727 -28.727 -14.648) 43.186 4.851 ( 9.027 -9.027 -21.912) 25.359 5.294 ( 16.268 -16.268 -4.442) 23.431 5.410 ( 6.377 -6.377 0.500) 9.032 6.202 ( -2.370 2.370 -21.252) 21.514 6.348 ( 14.312 -14.312 -3.843) 20.602 6.913 ( 10.850 -10.850 11.934) 19.438 7.345 ( 30.238 -30.238 -23.174) 48.638 7.578 ( 34.146 -34.146 -13.794) 50.221 8.397 ( -18.396 18.396 18.026) 31.651 8.757 ( -10.448 10.448 1.472) 14.849 8.768 ( -8.711 8.711 0.945) 12.355 10.397 ( -0.538 0.538 -6.569) 6.612 10.458 ( 5.145 -5.145 -8.151) 10.926 10.659 ( 10.415 -10.415 -3.362) 15.108 10.752 ( -13.812 13.812 1.953) 19.630 11.533 ( -17.732 17.732 17.099) 30.352 11.591 ( -7.915 7.915 18.295) 21.447 12.020 ( 23.629 -23.629 -6.672) 34.076 12.188 ( -2.363 2.363 -2.172) 3.985 12.989 ( -0.290 0.290 -8.101) 8.112 13.164 ( 4.784 -4.784 -0.049) 6.765 14.198 ( -8.010 8.010 -6.047) 12.840 14.210 ( -9.051 9.051 0.779) 12.824 14.660 ( 1.063 -1.063 -10.563) 10.670 14.982 ( 11.871 -11.871 -0.013) 16.788 15.598 ( -7.262 7.262 -0.775) 10.300 15.814 ( -0.787 0.787 7.849) 7.928 15.894 ( 1.153 -1.153 8.574) 8.728 18.166 ( -11.482 11.482 -16.415) 23.090 18.650 ( -0.989 0.989 1.034) 1.740 19.148 ( 14.253 -14.253 20.957) 29.078 20.748 ( 3.490 -3.490 2.446) 5.508 21.473 ( 4.813 -4.813 -11.587) 13.438 22.596 ( -12.488 12.488 5.173) 18.403 ======================= Grid point 19 (14/47) ======================= q-point: (-0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( 5.008 -5.008 -10.514) 12.677 1.682 ( 24.155 -24.155 16.103) 37.766 2.357 ( 3.737 -3.737 5.557) 7.669 2.861 ( 12.739 -12.739 -6.372) 19.110 2.946 ( 15.027 -15.027 -2.244) 21.369 3.487 ( 44.374 -44.374 -14.567) 64.422 4.350 ( 14.868 -14.868 -13.223) 24.839 4.446 ( -11.237 11.237 0.439) 15.898 4.637 ( -0.026 0.026 1.641) 1.641 4.773 ( 18.572 -18.572 3.470) 26.493 5.489 ( -1.135 1.135 10.683) 10.803 5.986 ( 11.730 -11.730 -6.220) 17.717 6.023 ( -0.207 0.207 -18.298) 18.300 6.542 ( 20.823 -20.823 -13.903) 32.566 6.662 ( 25.597 -25.597 -0.558) 36.203 6.759 ( 19.462 -19.462 -3.199) 27.709 8.857 ( -9.910 9.910 7.216) 15.764 9.011 ( -12.128 12.128 0.206) 17.152 9.053 ( -11.932 11.932 3.461) 17.225 10.161 ( 6.777 -6.777 -7.033) 11.888 10.334 ( 7.037 -7.037 -1.964) 10.143 10.376 ( 10.829 -10.829 -3.094) 15.624 11.117 ( -15.219 15.219 3.659) 21.831 11.369 ( 24.518 -24.518 -4.451) 34.958 11.957 ( -10.395 10.395 8.272) 16.869 12.029 ( -9.660 9.660 9.911) 16.878 12.226 ( -2.762 2.762 -1.604) 4.223 12.904 ( 0.420 -0.420 -5.165) 5.199 13.037 ( 5.594 -5.594 -0.690) 7.941 14.257 ( -5.628 5.628 -10.477) 13.158 14.439 ( -9.564 9.564 2.266) 13.714 14.637 ( -3.339 3.339 0.977) 4.823 14.726 ( 10.547 -10.547 -0.912) 14.943 15.715 ( -4.097 4.097 -0.826) 5.853 15.858 ( 1.566 -1.566 2.841) 3.602 15.922 ( 2.721 -2.721 3.473) 5.184 18.280 ( -11.573 11.573 -9.236) 18.792 18.677 ( -0.307 0.307 1.229) 1.303 19.040 ( 12.246 -12.246 12.311) 21.248 20.680 ( 4.287 -4.287 0.721) 6.105 21.303 ( 2.006 -2.006 -5.390) 6.091 22.898 ( -10.462 10.462 3.182) 15.134 ======================= Grid point 20 (15/47) ======================= q-point: (-0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( 6.728 -6.728 0.000) 9.515 1.208 ( 26.377 -26.377 0.000) 37.303 2.240 ( 46.830 -46.830 0.000) 66.228 2.323 ( 2.622 -2.622 0.000) 3.708 2.540 ( 11.499 -11.499 0.000) 16.262 2.702 ( 18.377 -18.377 0.000) 25.989 3.788 ( 24.156 -24.156 0.000) 34.162 3.981 ( 32.254 -32.254 0.000) 45.614 4.782 ( -16.001 16.001 0.000) 22.628 5.011 ( -12.316 12.316 0.000) 17.417 5.533 ( 3.762 -3.762 0.000) 5.320 5.781 ( 3.728 -3.728 0.000) 5.272 5.849 ( 3.606 -3.606 0.000) 5.100 6.128 ( 16.649 -16.649 0.000) 23.545 6.142 ( 10.347 -10.347 0.000) 14.633 6.402 ( 16.782 -16.782 0.000) 23.733 9.008 ( -1.837 1.837 0.000) 2.597 9.270 ( -10.051 10.051 0.000) 14.215 9.307 ( -8.736 8.736 0.000) 12.354 10.000 ( 4.067 -4.067 0.000) 5.751 10.138 ( 8.736 -8.736 0.000) 12.354 10.138 ( 9.045 -9.045 0.000) 12.791 10.874 ( 16.815 -16.815 0.000) 23.780 11.457 ( -12.631 12.631 0.000) 17.862 12.190 ( -6.402 6.402 0.000) 9.054 12.222 ( -3.906 3.906 0.000) 5.523 12.266 ( -1.541 1.541 0.000) 2.180 12.879 ( -0.371 0.371 0.000) 0.524 12.931 ( 3.305 -3.305 0.000) 4.673 14.275 ( -2.470 2.470 0.000) 3.494 14.505 ( 8.212 -8.212 0.000) 11.614 14.662 ( -8.461 8.461 0.000) 11.966 14.749 ( -4.728 4.728 0.000) 6.687 15.767 ( -1.330 1.330 0.000) 1.881 15.829 ( 2.032 -2.032 0.000) 2.874 15.866 ( 3.400 -3.400 0.000) 4.808 18.462 ( -9.299 9.299 0.000) 13.151 18.687 ( 0.086 -0.086 0.000) 0.121 18.878 ( 8.727 -8.727 0.000) 12.342 20.589 ( 3.789 -3.789 0.000) 5.358 21.252 ( 0.584 -0.584 0.000) 0.826 23.115 ( -7.426 7.426 0.000) 10.502 ======================= Grid point 23 (16/47) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.599 ( -0.000 0.000 29.176) 29.176 1.599 ( -0.000 0.000 29.176) 29.176 2.684 ( -0.000 0.000 16.251) 16.251 2.684 ( -0.000 0.000 16.251) 16.251 2.759 ( -0.000 0.000 19.807) 19.807 3.029 ( -0.000 0.000 65.505) 65.505 4.531 ( -0.000 0.000 41.167) 41.167 4.531 ( -0.000 0.000 41.167) 41.167 4.548 ( 0.000 -0.000 -9.659) 9.659 5.215 ( 0.000 -0.000 -9.146) 9.146 5.468 ( 0.000 -0.000 -5.560) 5.560 5.468 ( 0.000 -0.000 -5.560) 5.560 5.584 ( -0.000 0.000 5.833) 5.833 6.330 ( -0.000 0.000 17.606) 17.606 6.330 ( -0.000 0.000 17.606) 17.606 6.745 ( -0.000 0.000 18.045) 18.045 9.027 ( 0.000 -0.000 -3.462) 3.462 9.049 ( 0.000 -0.000 -19.178) 19.178 9.049 ( 0.000 -0.000 -19.178) 19.178 10.107 ( -0.000 0.000 10.395) 10.395 10.107 ( -0.000 0.000 10.395) 10.395 10.640 ( -0.000 0.000 29.234) 29.234 11.151 ( 0.000 -0.000 -25.880) 25.880 11.395 ( -0.000 0.000 38.704) 38.704 12.213 ( 0.000 -0.000 -3.323) 3.323 12.213 ( 0.000 -0.000 -3.323) 3.323 12.247 ( 0.000 -0.000 -1.427) 1.427 12.858 ( 0.000 -0.000 -0.889) 0.889 12.931 ( -0.000 0.000 3.267) 3.267 14.263 ( 0.000 -0.000 -2.367) 2.367 14.263 ( 0.000 -0.000 -2.367) 2.367 14.380 ( 0.000 -0.000 -19.626) 19.626 14.678 ( 0.000 -0.000 -9.408) 9.408 15.803 ( 0.000 -0.000 -0.996) 0.996 15.904 ( -0.000 0.000 4.590) 4.590 15.904 ( -0.000 0.000 4.590) 4.590 18.490 ( 0.000 -0.000 -7.809) 7.809 18.490 ( 0.000 -0.000 -7.809) 7.809 19.240 ( -0.000 0.000 22.787) 22.787 20.656 ( -0.000 0.000 6.272) 6.272 21.256 ( -0.000 0.000 0.581) 0.581 22.946 ( 0.000 -0.000 -14.981) 14.981 ======================= Grid point 24 (17/47) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.871 ( 1.255 -1.255 20.733) 20.809 1.901 ( 0.127 -0.127 28.553) 28.554 2.762 ( 7.976 -7.976 20.982) 23.821 2.956 ( -5.385 5.385 16.474) 18.149 3.074 ( -4.959 4.959 18.860) 20.122 3.853 ( -12.690 12.690 53.867) 56.778 4.418 ( 5.486 -5.486 0.569) 7.779 4.820 ( 13.061 -13.061 -7.186) 19.819 4.872 ( 3.030 -3.030 27.419) 27.752 5.062 ( -6.289 6.289 24.615) 26.173 5.395 ( 2.056 -2.056 -4.241) 5.142 5.684 ( -14.892 14.892 0.036) 21.060 5.900 ( -15.234 15.234 11.362) 24.356 6.646 ( -11.207 11.207 19.162) 24.868 6.705 ( -17.325 17.325 21.912) 32.870 6.939 ( -1.938 1.938 13.027) 13.312 8.756 ( 5.967 -5.967 -21.542) 23.136 8.799 ( 1.981 -1.981 -21.333) 21.516 8.923 ( 4.388 -4.388 -7.166) 9.480 10.250 ( -0.597 0.597 12.709) 12.737 10.290 ( -3.866 3.866 14.233) 15.247 10.810 ( 2.775 -2.775 -28.784) 29.050 10.953 ( 2.287 -2.287 29.560) 29.737 11.857 ( -0.579 0.579 34.830) 34.839 12.062 ( 8.127 -8.127 -0.469) 11.503 12.092 ( 7.530 -7.530 -4.736) 11.654 12.225 ( 0.512 -0.512 -1.402) 1.578 12.880 ( -2.557 2.557 0.165) 3.620 13.026 ( -2.738 2.738 7.153) 8.133 14.124 ( 0.943 -0.943 -19.961) 20.005 14.262 ( -2.061 2.061 -4.100) 5.030 14.377 ( -10.665 10.665 -3.876) 15.573 14.552 ( 0.036 -0.036 -10.143) 10.143 15.736 ( 3.108 -3.108 -4.058) 5.982 15.938 ( 1.599 -1.599 4.017) 4.610 15.973 ( -0.957 0.957 4.018) 4.240 18.335 ( 4.889 -4.889 -8.363) 10.851 18.420 ( -1.799 1.799 -7.927) 8.325 19.498 ( 1.660 -1.660 26.093) 26.198 20.745 ( -1.211 1.211 6.540) 6.760 21.278 ( -1.890 1.890 0.790) 2.787 22.728 ( 3.082 -3.082 -18.087) 18.605 ======================= Grid point 25 (18/47) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.983 ( 4.758 -4.758 11.871) 13.645 2.224 ( 3.720 -3.720 36.582) 36.959 2.803 ( 10.662 -10.662 23.090) 27.577 3.245 ( -7.436 7.436 11.562) 15.629 3.347 ( -2.460 2.460 15.139) 15.533 4.248 ( 5.659 -5.659 3.350) 8.675 4.415 ( 13.400 -13.400 -8.035) 20.584 4.675 ( -10.279 10.279 21.699) 26.118 5.043 ( 5.675 -5.675 16.467) 18.319 5.366 ( -6.264 6.264 -1.348) 8.960 5.444 ( -10.442 10.442 16.526) 22.163 6.102 ( -14.482 14.482 17.080) 26.668 6.312 ( -10.399 10.399 10.514) 18.078 7.064 ( -0.042 0.042 6.314) 6.315 7.259 ( -24.172 24.172 19.613) 39.411 7.580 ( -31.372 31.372 26.250) 51.551 8.319 ( 10.610 -10.610 -21.501) 26.219 8.520 ( 1.423 -1.423 -20.875) 20.971 8.713 ( 6.438 -6.438 -6.160) 10.993 10.365 ( 2.335 -2.335 8.134) 8.778 10.442 ( 1.690 -1.690 -26.893) 26.999 10.549 ( -3.374 3.374 14.291) 15.066 11.121 ( 7.598 -7.598 18.654) 21.528 11.612 ( 16.438 -16.438 -8.500) 24.752 11.782 ( 15.463 -15.463 -3.478) 22.143 12.216 ( -0.256 0.256 1.243) 1.295 12.411 ( -5.515 5.515 31.243) 32.201 12.971 ( -4.581 4.581 1.482) 6.646 13.136 ( 1.448 -1.448 6.085) 6.420 13.925 ( -2.315 2.315 -16.137) 16.466 14.174 ( 2.321 -2.321 -11.325) 11.790 14.570 ( -8.522 8.522 -2.634) 12.336 14.624 ( -13.509 13.509 -1.758) 19.185 15.589 ( 4.243 -4.243 -6.973) 9.200 15.906 ( 4.695 -4.695 2.268) 7.016 16.011 ( 1.392 -1.392 3.552) 4.061 18.128 ( 4.479 -4.479 -9.539) 11.450 18.403 ( -3.893 3.893 -6.292) 8.361 19.712 ( 6.587 -6.587 28.361) 29.852 20.832 ( 0.119 -0.119 6.383) 6.386 21.388 ( -7.511 7.511 1.377) 10.710 22.423 ( 5.184 -5.184 -20.284) 21.568 ======================= Grid point 26 (19/47) ======================= q-point: ( 0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.927 ( 8.739 -8.739 4.917) 13.301 2.513 ( 9.932 -9.932 42.299) 44.570 2.788 ( 12.633 -12.633 20.556) 27.235 3.514 ( 0.137 -0.137 11.025) 11.027 3.530 ( -6.953 6.953 8.741) 13.157 4.088 ( 9.275 -9.275 -5.090) 14.070 4.155 ( 4.590 -4.590 2.321) 6.893 4.815 ( 1.682 -1.682 -0.136) 2.382 5.099 ( -2.977 2.977 4.924) 6.479 5.334 ( -0.990 0.990 -16.338) 16.398 6.125 ( -17.128 17.128 23.940) 34.057 6.584 ( -6.815 6.815 7.386) 12.143 6.645 ( -12.221 12.221 25.320) 30.656 7.031 ( 6.928 -6.928 0.374) 9.805 7.685 ( 15.686 -15.686 -15.796) 27.232 7.995 ( -18.320 18.320 8.790) 27.359 8.366 ( -11.974 11.974 -11.997) 20.752 8.405 ( 2.316 -2.316 9.258) 9.821 8.821 ( -24.882 24.882 16.098) 38.696 10.174 ( -1.547 1.547 -21.285) 21.397 10.248 ( 6.967 -6.967 -7.423) 12.336 10.522 ( 15.495 -15.495 -4.782) 22.429 11.169 ( -0.134 0.134 14.825) 14.826 11.232 ( 9.933 -9.933 -2.772) 14.318 11.406 ( 16.805 -16.805 2.563) 23.904 12.245 ( 1.042 -1.042 2.812) 3.175 12.789 ( -5.106 5.106 13.334) 15.164 13.054 ( 8.412 -8.412 1.923) 12.051 13.107 ( -4.804 4.804 4.386) 8.087 13.888 ( -5.007 5.007 -8.037) 10.711 13.990 ( 1.134 -1.134 -12.475) 12.578 14.803 ( -12.305 12.305 1.012) 17.431 14.853 ( -7.003 7.003 -4.558) 10.903 15.467 ( -0.440 0.440 -1.087) 1.253 15.778 ( 8.186 -8.186 0.313) 11.581 16.001 ( 3.186 -3.186 4.616) 6.450 17.943 ( 1.603 -1.603 -11.517) 11.738 18.448 ( -5.015 5.015 -3.831) 8.061 19.820 ( 11.674 -11.674 27.685) 32.234 20.881 ( 1.662 -1.662 6.518) 6.929 21.633 ( -12.214 12.214 2.334) 17.430 22.070 ( 5.640 -5.640 -21.216) 22.666 ======================= Grid point 27 (20/47) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.709 ( 13.156 -13.156 -0.206) 18.607 2.695 ( 14.956 -14.956 39.019) 44.383 2.710 ( 11.589 -11.589 14.416) 21.827 3.569 ( 4.945 -4.945 6.408) 9.485 3.645 ( 5.370 -5.370 5.767) 9.536 3.922 ( 1.839 -1.839 -0.755) 2.708 4.140 ( -3.359 3.359 -0.881) 4.832 4.844 ( -2.110 2.110 7.364) 7.945 5.102 ( 3.099 -3.099 -19.277) 19.769 5.231 ( -7.436 7.436 -3.643) 11.129 6.248 ( 8.521 -8.521 -10.121) 15.737 6.569 ( 17.966 -17.966 -16.316) 30.195 6.894 ( 5.994 -5.994 8.258) 11.835 7.117 ( -3.618 3.618 23.812) 24.355 7.560 ( -10.333 10.333 17.417) 22.735 8.080 ( -5.986 5.986 -11.189) 14.030 8.360 ( 4.466 -4.466 3.239) 7.098 8.819 ( -10.860 10.860 4.120) 15.901 9.022 ( 23.173 -23.173 -2.801) 32.891 10.011 ( 10.768 -10.768 -12.876) 19.942 10.173 ( -11.819 11.819 -10.791) 19.895 10.367 ( -29.753 29.753 4.698) 42.339 11.004 ( 15.704 -15.704 -3.054) 22.418 11.057 ( 6.987 -6.987 -0.759) 9.911 11.472 ( -2.864 2.864 21.263) 21.646 12.193 ( 3.225 -3.225 -3.467) 5.729 12.751 ( 5.930 -5.930 -13.195) 15.635 13.025 ( 5.650 -5.650 16.323) 18.174 13.250 ( -1.609 1.609 6.052) 6.465 13.894 ( -4.148 4.148 -8.972) 10.719 13.910 ( -5.270 5.270 -8.824) 11.550 14.771 ( 3.204 -3.204 -11.127) 12.014 15.095 ( -11.756 11.756 2.430) 16.802 15.564 ( 10.354 -10.354 -1.390) 14.708 15.636 ( -7.172 7.172 9.572) 13.946 15.993 ( 2.652 -2.652 6.137) 7.192 17.817 ( -2.591 2.591 -12.417) 12.946 18.528 ( -4.630 4.630 -1.590) 6.738 19.809 ( 14.647 -14.647 22.824) 30.823 20.903 ( 3.188 -3.188 7.082) 8.395 21.701 ( 5.194 -5.194 -18.140) 19.570 21.981 ( -14.628 14.628 1.194) 20.722 ======================= Grid point 28 (21/47) ======================= q-point: (-0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.371 ( 15.186 -15.186 -2.522) 21.624 2.609 ( 8.468 -8.468 7.493) 14.127 2.667 ( 20.265 -20.265 23.962) 37.357 3.414 ( 11.341 -11.341 0.321) 16.042 3.476 ( 9.964 -9.964 -1.089) 14.133 3.992 ( -6.012 6.012 2.202) 8.783 4.268 ( -7.340 7.340 1.389) 10.473 4.818 ( 5.846 -5.846 -12.902) 15.323 4.947 ( 9.621 -9.621 7.901) 15.734 5.322 ( -6.601 6.601 -6.647) 11.460 5.751 ( 22.348 -22.348 -0.012) 31.605 6.036 ( 9.320 -9.320 -18.634) 22.824 6.691 ( 15.642 -15.642 1.844) 22.198 7.245 ( 8.276 -8.276 10.028) 15.412 7.848 ( 21.553 -21.553 -5.038) 30.894 8.095 ( 9.558 -9.558 -3.488) 13.960 8.269 ( -4.211 4.211 16.983) 17.997 8.579 ( -2.725 2.725 -8.737) 9.550 8.616 ( 8.902 -8.902 -4.265) 13.293 10.097 ( -17.630 17.630 -3.095) 25.125 10.408 ( -15.863 15.863 -2.685) 22.594 10.627 ( 14.268 -14.268 -3.923) 20.556 10.853 ( 9.854 -9.854 -2.429) 14.145 11.181 ( -30.021 30.021 9.860) 43.586 11.738 ( 0.229 -0.229 19.052) 19.054 12.077 ( -1.345 1.345 -9.562) 9.749 12.401 ( 15.659 -15.659 -7.321) 23.324 12.999 ( 6.455 -6.455 4.108) 10.011 13.267 ( 3.739 -3.739 1.758) 5.572 13.948 ( -6.970 6.970 -7.710) 12.515 13.993 ( -9.625 9.625 -2.149) 13.781 14.604 ( 2.113 -2.113 -5.512) 6.270 15.251 ( 9.822 -9.822 2.840) 14.177 15.406 ( -7.569 7.569 -2.608) 11.017 15.852 ( -3.202 3.202 5.778) 7.341 16.016 ( 1.566 -1.566 5.503) 5.933 17.808 ( -7.656 7.656 -8.692) 13.885 18.607 ( -3.273 3.273 -0.174) 4.632 19.675 ( 15.605 -15.605 13.120) 25.675 20.889 ( 4.936 -4.936 5.815) 9.086 21.423 ( 3.356 -3.356 -12.681) 13.540 22.331 ( -14.811 14.811 1.848) 21.027 ======================= Grid point 29 (22/47) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( 12.212 -12.212 0.000) 17.271 2.310 ( 23.556 -23.556 0.000) 33.313 2.497 ( 5.672 -5.672 0.000) 8.022 3.127 ( 13.760 -13.760 0.000) 19.459 3.234 ( 11.641 -11.641 0.000) 16.463 4.189 ( -10.291 10.291 0.000) 14.554 4.354 ( 39.146 -39.146 0.000) 55.360 4.472 ( -9.737 9.737 0.000) 13.770 4.574 ( 10.120 -10.120 0.000) 14.311 5.256 ( 14.901 -14.901 0.000) 21.073 5.591 ( 2.351 -2.351 0.000) 3.325 5.799 ( -3.312 3.312 0.000) 4.684 6.315 ( 17.828 -17.828 0.000) 25.212 7.057 ( 12.504 -12.504 0.000) 17.683 7.063 ( 33.442 -33.442 0.000) 47.294 7.412 ( 37.318 -37.318 0.000) 52.775 8.685 ( -15.204 15.204 0.000) 21.502 8.695 ( -10.354 10.354 0.000) 14.642 8.775 ( -14.096 14.096 0.000) 19.935 10.321 ( 10.969 -10.969 0.000) 15.512 10.362 ( -5.231 5.231 0.000) 7.397 10.600 ( 11.169 -11.169 0.000) 15.795 10.769 ( -17.182 17.182 0.000) 24.299 11.788 ( -18.767 18.767 0.000) 26.541 11.851 ( -3.162 3.162 0.000) 4.472 11.908 ( 24.482 -24.482 0.000) 34.622 12.116 ( -5.557 5.557 0.000) 7.859 12.901 ( 2.765 -2.765 0.000) 3.910 13.163 ( 5.789 -5.789 0.000) 8.187 14.057 ( -6.920 6.920 0.000) 9.786 14.218 ( -10.856 10.856 0.000) 15.353 14.575 ( -1.745 1.745 0.000) 2.468 14.985 ( 12.732 -12.732 0.000) 18.006 15.586 ( -7.324 7.324 0.000) 10.358 15.904 ( 0.547 -0.547 0.000) 0.773 16.008 ( 2.456 -2.456 0.000) 3.473 17.971 ( -11.259 11.259 0.000) 15.923 18.662 ( -1.685 1.685 0.000) 2.382 19.411 ( 14.744 -14.744 0.000) 20.851 20.801 ( 5.603 -5.603 0.000) 7.924 21.301 ( 1.669 -1.669 0.000) 2.361 22.653 ( -13.167 13.167 0.000) 18.620 ======================= Grid point 34 (23/47) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.080 ( -0.000 0.000 14.046) 14.046 2.080 ( -0.000 0.000 14.046) 14.046 3.122 ( -0.000 0.000 23.174) 23.174 3.122 ( -0.000 0.000 23.174) 23.174 3.235 ( -0.000 0.000 22.747) 22.747 4.409 ( -0.000 0.000 59.437) 59.437 4.543 ( -0.000 0.000 8.939) 8.939 4.966 ( 0.000 -0.000 -13.382) 13.382 5.039 ( -0.000 0.000 0.215) 0.215 5.039 ( -0.000 0.000 0.215) 0.215 5.642 ( -0.000 0.000 25.891) 25.891 5.642 ( -0.000 0.000 25.891) 25.891 5.690 ( -0.000 0.000 2.683) 2.683 6.699 ( -0.000 0.000 13.853) 13.853 6.699 ( -0.000 0.000 13.853) 13.853 7.015 ( -0.000 0.000 5.884) 5.884 8.566 ( 0.000 -0.000 -23.909) 23.909 8.566 ( 0.000 -0.000 -23.909) 23.909 8.914 ( 0.000 -0.000 -5.092) 5.092 10.439 ( -0.000 0.000 19.841) 19.841 10.439 ( -0.000 0.000 19.841) 19.841 10.493 ( 0.000 -0.000 -32.939) 32.939 11.332 ( -0.000 0.000 31.702) 31.702 12.119 ( 0.000 -0.000 -5.578) 5.578 12.119 ( 0.000 -0.000 -5.578) 5.578 12.222 ( 0.000 -0.000 -0.759) 0.759 12.264 ( -0.000 0.000 33.231) 33.231 12.860 ( -0.000 0.000 1.861) 1.861 13.136 ( -0.000 0.000 20.241) 20.241 13.903 ( 0.000 -0.000 -22.957) 22.957 14.200 ( 0.000 -0.000 -3.237) 3.237 14.200 ( 0.000 -0.000 -3.237) 3.237 14.401 ( 0.000 -0.000 -15.948) 15.948 15.708 ( 0.000 -0.000 -8.553) 8.553 16.004 ( -0.000 0.000 4.207) 4.207 16.004 ( -0.000 0.000 4.207) 4.207 18.305 ( 0.000 -0.000 -8.448) 8.448 18.305 ( 0.000 -0.000 -8.448) 8.448 19.807 ( -0.000 0.000 28.031) 28.031 20.800 ( -0.000 0.000 6.371) 6.371 21.271 ( -0.000 0.000 0.801) 0.801 22.544 ( 0.000 -0.000 -21.338) 21.338 ======================= Grid point 35 (24/47) ======================= q-point: ( 0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.169 ( 2.596 -2.596 7.325) 8.194 2.351 ( -12.238 12.238 12.093) 21.114 3.292 ( 7.556 -7.556 25.510) 27.658 3.381 ( 0.736 -0.736 21.564) 21.589 3.500 ( -0.720 0.720 19.041) 19.068 4.522 ( 11.911 -11.911 11.484) 20.387 4.603 ( 12.666 -12.666 -11.340) 21.200 4.825 ( 1.851 -1.851 18.717) 18.899 5.141 ( -7.631 7.631 -9.618) 14.456 5.373 ( -13.373 13.373 30.728) 36.082 5.460 ( 11.524 -11.524 7.478) 17.931 6.070 ( -10.197 10.197 26.606) 30.263 6.189 ( -12.558 12.558 14.803) 23.120 6.987 ( -14.710 14.710 10.438) 23.275 7.033 ( -8.394 8.394 2.678) 12.170 7.142 ( -19.365 19.365 8.527) 28.683 8.235 ( 5.697 -5.697 -24.026) 25.341 8.293 ( 0.612 -0.612 -23.620) 23.636 8.821 ( 4.819 -4.819 -0.832) 6.866 10.118 ( 0.290 -0.290 -32.698) 32.701 10.635 ( 4.065 -4.065 21.439) 22.196 10.699 ( -1.629 1.629 22.102) 22.222 11.535 ( 10.232 -10.232 18.872) 23.782 11.867 ( 14.156 -14.156 -8.732) 21.841 12.005 ( 6.060 -6.060 -1.865) 8.770 12.212 ( -0.774 0.774 0.373) 1.157 12.598 ( -3.565 3.565 18.883) 19.545 12.926 ( -2.331 2.331 5.572) 6.474 13.388 ( 5.704 -5.704 25.496) 26.742 13.673 ( -3.027 3.027 -17.695) 18.206 14.093 ( 3.244 -3.244 -13.457) 14.217 14.320 ( -12.121 12.121 -0.283) 17.145 14.333 ( -8.067 8.067 -7.409) 13.604 15.561 ( 1.974 -1.974 -12.709) 13.012 16.018 ( 2.626 -2.626 3.067) 4.816 16.048 ( -0.096 0.096 2.718) 2.721 18.156 ( 5.010 -5.010 -7.397) 10.242 18.250 ( -2.931 2.931 -6.964) 8.104 20.111 ( 1.483 -1.483 28.804) 28.880 20.883 ( -1.331 1.331 5.506) 5.819 21.297 ( -1.974 1.974 1.165) 3.025 22.266 ( 2.576 -2.576 -23.536) 23.816 ======================= Grid point 36 (25/47) ======================= q-point: ( 0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.130 ( 5.933 -5.933 2.858) 8.864 2.851 ( -16.948 16.948 17.428) 29.635 3.334 ( 13.682 -13.682 22.779) 29.888 3.542 ( 3.318 -3.318 17.121) 17.752 3.661 ( 1.351 -1.351 12.371) 12.518 4.234 ( 10.079 -10.079 -8.393) 16.542 4.323 ( 11.322 -11.322 -1.181) 16.055 4.908 ( 3.197 -3.197 8.615) 9.730 5.122 ( -2.612 2.612 -14.041) 14.519 5.268 ( 8.931 -8.931 5.039) 13.598 6.072 ( -12.964 12.964 27.762) 33.270 6.522 ( -6.923 6.923 9.660) 13.754 6.632 ( -14.330 14.330 25.215) 32.350 7.068 ( -1.998 1.998 -4.543) 5.350 7.565 ( -26.955 26.955 8.106) 38.973 7.764 ( 6.339 -6.339 -13.851) 16.499 8.037 ( -0.758 0.758 -21.990) 22.016 8.075 ( -38.346 38.346 5.371) 54.495 8.707 ( 7.828 -7.828 5.790) 12.493 9.811 ( -4.010 4.010 -27.697) 28.272 10.637 ( 17.552 -17.552 14.484) 28.739 10.877 ( 10.377 -10.377 13.362) 19.847 11.362 ( 8.041 -8.041 4.521) 12.237 11.419 ( 13.047 -13.047 -9.613) 20.805 11.781 ( 14.365 -14.365 2.081) 20.421 12.277 ( -1.177 1.177 2.519) 3.020 12.807 ( -1.209 1.209 6.573) 6.791 13.086 ( -3.928 3.928 10.779) 12.126 13.340 ( 6.290 -6.290 5.264) 10.336 13.708 ( -2.506 2.506 0.100) 3.546 13.854 ( 1.608 -1.608 -17.397) 17.544 14.524 ( -12.628 12.628 -1.450) 17.918 14.650 ( -11.234 11.234 5.651) 16.863 15.400 ( -1.277 1.277 -10.043) 10.204 15.947 ( 6.113 -6.113 1.314) 8.744 16.061 ( 0.660 -0.660 0.988) 1.359 17.948 ( 6.531 -6.531 -6.344) 11.205 18.283 ( -5.505 5.505 -4.204) 8.848 20.326 ( 7.360 -7.360 25.529) 27.570 20.975 ( -0.886 0.886 7.016) 7.127 21.413 ( -7.934 7.934 0.944) 11.260 21.927 ( 4.071 -4.071 -24.030) 24.710 ======================= Grid point 37 (26/47) ======================= q-point: (-0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.971 ( 10.139 -10.139 0.357) 14.343 3.176 ( 16.938 -16.938 11.361) 26.512 3.367 ( 0.840 -0.840 32.796) 32.818 3.660 ( -6.147 6.147 3.771) 9.476 3.729 ( 2.412 -2.412 6.875) 7.674 3.995 ( 6.089 -6.089 -2.860) 9.074 3.999 ( 7.176 -7.176 -17.925) 20.598 4.918 ( 2.465 -2.465 7.644) 8.401 4.980 ( 1.615 -1.615 -11.517) 11.742 5.190 ( 2.176 -2.176 1.703) 3.518 6.307 ( 3.954 -3.954 -0.210) 5.595 6.671 ( 1.753 -1.753 -5.154) 5.720 7.141 ( 4.882 -4.882 12.854) 14.591 7.223 ( -13.045 13.045 24.919) 31.005 7.477 ( -4.640 4.640 -5.610) 8.633 7.791 ( -1.730 1.730 -19.823) 19.974 8.332 ( -31.608 31.608 2.696) 44.782 8.551 ( 9.878 -9.878 5.341) 14.956 9.098 ( -34.009 34.009 5.634) 48.425 9.751 ( -12.015 12.015 -12.805) 21.277 10.159 ( 23.038 -23.038 -1.408) 32.611 10.420 ( 28.618 -28.618 -2.928) 40.577 11.184 ( 5.388 -5.388 -1.786) 7.827 11.332 ( 12.681 -12.681 1.086) 17.967 11.588 ( -0.780 0.780 10.013) 10.074 12.246 ( 4.219 -4.219 -2.446) 6.448 12.762 ( 5.059 -5.059 -3.337) 7.894 13.303 ( -2.331 2.331 12.324) 12.757 13.373 ( 4.325 -4.325 16.731) 17.814 13.683 ( -3.320 3.320 -14.322) 15.072 13.688 ( -2.523 2.523 -11.471) 12.013 14.755 ( 2.234 -2.234 -3.000) 4.357 14.821 ( -14.060 14.060 0.461) 19.889 15.517 ( -10.874 10.874 3.388) 15.747 15.781 ( 9.410 -9.410 0.039) 13.308 16.055 ( 0.376 -0.376 0.587) 0.793 17.753 ( 4.853 -4.853 -4.911) 8.439 18.386 ( -6.316 6.316 -1.573) 9.069 20.323 ( 12.790 -12.790 14.371) 23.102 21.069 ( 2.226 -2.226 11.268) 11.699 21.584 ( 3.196 -3.196 -20.674) 21.163 21.667 ( -13.225 13.225 0.797) 18.720 ======================= Grid point 39 (27/47) ======================= q-point: (-0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.698 ( 14.465 -14.465 0.000) 20.456 2.894 ( 13.421 -13.421 0.000) 18.981 3.284 ( 21.098 -21.098 0.000) 29.837 3.646 ( 7.381 -7.381 0.000) 10.438 3.650 ( 8.558 -8.558 0.000) 12.103 3.923 ( -0.948 0.948 0.000) 1.341 4.036 ( -14.347 14.347 0.000) 20.289 4.848 ( 3.773 -3.773 0.000) 5.336 5.032 ( -8.766 8.766 0.000) 12.397 5.156 ( 2.307 -2.307 0.000) 3.262 6.118 ( 9.869 -9.869 0.000) 13.956 6.323 ( 22.982 -22.982 0.000) 32.502 6.991 ( 10.106 -10.106 0.000) 14.292 7.488 ( 7.129 -7.129 0.000) 10.081 7.801 ( -15.036 15.036 0.000) 21.264 7.850 ( -18.141 18.141 0.000) 25.655 8.418 ( 2.409 -2.409 0.000) 3.407 8.867 ( -5.867 5.867 0.000) 8.297 8.943 ( 35.019 -35.019 0.000) 49.525 9.863 ( 9.949 -9.949 0.000) 14.070 10.038 ( -15.061 15.061 0.000) 21.299 10.440 ( -38.767 38.767 0.000) 54.825 10.963 ( 17.403 -17.403 0.000) 24.611 11.037 ( 7.703 -7.703 0.000) 10.894 11.798 ( -7.984 7.984 0.000) 11.291 12.071 ( 8.368 -8.368 0.000) 11.834 12.594 ( 7.721 -7.721 0.000) 10.919 13.286 ( 12.725 -12.725 0.000) 17.996 13.357 ( 2.802 -2.802 0.000) 3.963 13.732 ( -8.056 8.056 0.000) 11.393 13.760 ( -9.474 9.474 0.000) 13.398 14.643 ( 4.242 -4.242 0.000) 5.999 15.127 ( -13.039 13.039 0.000) 18.440 15.544 ( 11.797 -11.797 0.000) 16.683 15.769 ( -7.951 7.951 0.000) 11.244 16.059 ( 0.036 -0.036 0.000) 0.050 17.668 ( -0.598 0.598 0.000) 0.846 18.509 ( -5.311 5.311 0.000) 7.512 20.092 ( 15.139 -15.139 0.000) 21.410 21.059 ( 5.654 -5.654 0.000) 7.995 21.390 ( 2.165 -2.165 0.000) 3.062 22.001 ( -15.687 15.687 0.000) 22.185 ======================= Grid point 46 (28/47) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.258 ( -0.000 0.000 3.685) 3.685 2.258 ( -0.000 0.000 3.685) 3.685 3.622 ( -0.000 0.000 19.624) 19.624 3.622 ( -0.000 0.000 19.624) 19.624 3.737 ( -0.000 0.000 22.530) 22.530 4.628 ( 0.000 -0.000 -17.224) 17.224 4.887 ( -0.000 0.000 20.353) 20.353 4.926 ( 0.000 -0.000 -6.144) 6.144 4.926 ( 0.000 -0.000 -6.144) 6.144 5.613 ( -0.000 0.000 48.882) 48.882 5.647 ( 0.000 -0.000 -7.592) 7.592 6.236 ( -0.000 0.000 23.654) 23.654 6.236 ( -0.000 0.000 23.654) 23.654 6.892 ( -0.000 0.000 4.083) 4.083 6.892 ( -0.000 0.000 4.083) 4.083 6.972 ( 0.000 -0.000 -10.638) 10.638 8.047 ( 0.000 -0.000 -21.586) 21.586 8.047 ( 0.000 -0.000 -21.586) 21.586 8.888 ( -0.000 0.000 4.573) 4.573 9.760 ( 0.000 -0.000 -32.049) 32.049 10.939 ( -0.000 0.000 23.529) 23.529 10.939 ( -0.000 0.000 23.529) 23.529 11.927 ( -0.000 0.000 19.696) 19.696 11.949 ( 0.000 -0.000 -10.147) 10.147 11.949 ( 0.000 -0.000 -10.147) 10.147 12.211 ( 0.000 -0.000 -0.538) 0.538 12.710 ( -0.000 0.000 12.534) 12.534 13.006 ( -0.000 0.000 13.320) 13.320 13.408 ( 0.000 -0.000 -21.195) 21.195 13.893 ( -0.000 0.000 42.095) 42.095 13.977 ( 0.000 -0.000 -22.347) 22.347 14.131 ( 0.000 -0.000 -2.700) 2.700 14.131 ( 0.000 -0.000 -2.700) 2.700 15.388 ( 0.000 -0.000 -21.204) 21.204 16.081 ( -0.000 0.000 2.602) 2.602 16.081 ( -0.000 0.000 2.602) 2.602 18.143 ( 0.000 -0.000 -5.672) 5.672 18.143 ( 0.000 -0.000 -5.672) 5.672 20.433 ( -0.000 0.000 27.347) 27.347 20.914 ( -0.000 0.000 3.218) 3.218 21.304 ( -0.000 0.000 3.077) 3.077 22.024 ( 0.000 -0.000 -25.197) 25.197 ======================= Grid point 47 (29/47) ======================= q-point: ( 0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.252 ( 3.019 -3.019 1.304) 4.465 2.492 ( -17.654 17.654 2.376) 25.079 3.776 ( 2.562 -2.562 13.508) 13.986 3.793 ( 0.786 -0.786 12.327) 12.377 3.885 ( 8.210 -8.210 17.297) 20.832 4.314 ( 7.928 -7.928 -14.970) 18.704 4.641 ( 16.258 -16.258 -0.910) 23.011 4.931 ( -3.786 3.786 -6.586) 8.487 5.117 ( 2.169 -2.169 16.310) 16.596 5.442 ( 6.796 -6.796 -9.456) 13.483 6.199 ( -6.235 6.235 34.218) 35.336 6.510 ( -4.248 4.248 10.647) 12.225 6.577 ( -10.703 10.703 15.733) 21.832 6.857 ( -5.715 5.715 -16.144) 18.054 7.113 ( -16.981 16.981 2.145) 24.110 7.268 ( -29.694 29.694 2.386) 42.061 7.784 ( 5.276 -5.276 -13.945) 15.815 7.834 ( 0.833 -0.833 -14.895) 14.941 8.947 ( 3.783 -3.783 12.775) 13.850 9.438 ( -1.648 1.648 -26.909) 27.010 11.128 ( 5.661 -5.661 20.844) 22.329 11.186 ( 0.010 -0.010 19.493) 19.493 11.608 ( 15.266 -15.266 -8.487) 23.197 11.610 ( 16.784 -16.784 -14.283) 27.701 12.057 ( 7.574 -7.574 3.046) 11.137 12.239 ( -3.997 3.997 1.335) 5.808 12.879 ( -1.186 1.186 10.729) 10.860 13.199 ( -0.689 0.689 19.231) 19.256 13.230 ( -4.039 4.039 -15.537) 16.554 13.681 ( 2.208 -2.208 -22.124) 22.343 13.937 ( 9.856 -9.856 9.285) 16.747 14.240 ( -10.445 10.445 -1.874) 14.890 14.541 ( -11.232 11.232 24.014) 28.792 15.156 ( -3.745 3.745 -23.809) 24.391 16.066 ( 3.309 -3.309 1.185) 4.827 16.090 ( 1.033 -1.033 0.986) 1.763 18.035 ( 5.106 -5.106 -3.074) 7.848 18.137 ( -3.709 3.709 -2.835) 5.963 20.692 ( 2.573 -2.573 20.278) 20.602 20.962 ( -3.705 3.705 0.870) 5.311 21.364 ( -0.496 0.496 7.184) 7.218 21.727 ( 1.936 -1.936 -23.792) 23.949 ======================= Grid point 48 (30/47) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.155 ( 6.382 -6.382 0.000) 9.026 3.017 ( -26.540 26.540 0.000) 37.533 3.653 ( 18.882 -18.882 0.000) 26.703 3.814 ( 1.766 -1.766 0.000) 2.497 3.848 ( 1.644 -1.644 0.000) 2.325 4.098 ( 4.965 -4.965 0.000) 7.021 4.210 ( 20.626 -20.626 0.000) 29.170 4.932 ( -0.384 0.384 0.000) 0.543 5.105 ( 8.332 -8.332 0.000) 11.784 5.256 ( 3.143 -3.143 0.000) 4.445 6.423 ( 3.709 -3.709 0.000) 5.246 6.605 ( -3.615 3.615 0.000) 5.113 7.002 ( -17.876 17.876 0.000) 25.281 7.057 ( -16.745 16.745 0.000) 23.680 7.521 ( 11.239 -11.239 0.000) 15.895 7.650 ( -29.377 29.377 0.000) 41.545 7.701 ( 2.812 -2.812 0.000) 3.977 8.148 ( -45.725 45.725 0.000) 64.665 8.858 ( 12.181 -12.181 0.000) 17.226 9.407 ( -10.437 10.437 0.000) 14.760 10.869 ( 32.805 -32.805 0.000) 46.393 11.037 ( 26.227 -26.227 0.000) 37.091 11.250 ( 2.360 -2.360 0.000) 3.337 11.409 ( -4.017 4.017 0.000) 5.682 11.812 ( 13.980 -13.980 0.000) 19.771 12.292 ( 0.373 -0.373 0.000) 0.528 12.872 ( 5.279 -5.279 0.000) 7.466 13.330 ( -9.989 9.989 0.000) 14.127 13.430 ( 0.853 -0.853 0.000) 1.207 13.447 ( -3.569 3.569 0.000) 5.047 13.773 ( 9.790 -9.790 0.000) 13.844 14.508 ( -13.982 13.982 0.000) 19.773 14.790 ( 0.801 -0.801 0.000) 1.133 15.231 ( -14.634 14.634 0.000) 20.696 15.962 ( 6.684 -6.684 0.000) 9.452 16.068 ( 1.004 -1.004 0.000) 1.419 17.874 ( 7.346 -7.346 0.000) 10.389 18.235 ( -6.151 6.151 0.000) 8.699 20.657 ( 9.624 -9.624 0.000) 13.611 21.134 ( -6.616 6.616 0.000) 9.356 21.474 ( 1.483 -1.483 0.000) 2.097 21.484 ( -2.496 2.496 0.000) 3.530 ======================= Grid point 60 (31/47) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.292 ( -0.000 0.000 0.000) 0.000 2.292 ( -0.000 0.000 0.000) 0.000 3.863 ( -0.000 0.000 0.000) 0.000 3.863 ( -0.000 0.000 0.000) 0.000 4.213 ( 0.000 -0.000 -20.426) 20.426 4.213 ( -0.000 0.000 20.426) 20.426 4.846 ( -0.000 0.000 0.000) 0.000 4.846 ( -0.000 0.000 0.000) 0.000 5.343 ( 0.000 -0.000 -18.968) 18.968 5.343 ( -0.000 0.000 18.968) 18.968 6.512 ( 0.000 -0.000 -31.454) 31.454 6.512 ( -0.000 0.000 31.454) 31.454 6.537 ( -0.000 0.000 0.000) 0.000 6.537 ( -0.000 0.000 0.000) 0.000 6.931 ( -0.000 0.000 0.000) 0.000 6.931 ( -0.000 0.000 0.000) 0.000 7.758 ( -0.000 0.000 0.000) 0.000 7.758 ( -0.000 0.000 0.000) 0.000 9.163 ( 0.000 -0.000 -20.573) 20.573 9.163 ( -0.000 0.000 20.573) 20.573 11.293 ( -0.000 0.000 0.000) 0.000 11.293 ( -0.000 0.000 0.000) 0.000 11.757 ( -0.000 0.000 0.000) 0.000 11.757 ( -0.000 0.000 0.000) 0.000 12.170 ( 0.000 -0.000 -4.398) 4.398 12.170 ( -0.000 0.000 4.398) 4.398 13.001 ( 0.000 -0.000 -15.453) 15.453 13.001 ( -0.000 0.000 15.453) 15.453 13.448 ( 0.000 -0.000 -24.380) 24.380 13.448 ( -0.000 0.000 24.380) 24.380 14.098 ( -0.000 0.000 0.000) 0.000 14.098 ( -0.000 0.000 0.000) 0.000 14.766 ( 0.000 -0.000 -35.011) 35.011 14.766 ( -0.000 0.000 35.011) 35.011 16.111 ( -0.000 0.000 0.000) 0.000 16.111 ( -0.000 0.000 0.000) 0.000 18.078 ( -0.000 0.000 0.000) 0.000 18.078 ( -0.000 0.000 0.000) 0.000 20.877 ( 0.000 -0.000 -9.580) 9.580 20.877 ( -0.000 0.000 9.580) 9.580 21.509 ( 0.000 -0.000 -18.261) 18.261 21.509 ( -0.000 0.000 18.261) 18.261 ======================= Grid point 132 (32/47) ======================= q-point: ( 0.30 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.310 ( -0.000 -24.118 36.072) 43.393 1.821 ( -0.000 18.467 26.467) 32.272 2.511 ( -0.000 -7.064 13.694) 15.409 2.836 ( -0.000 11.916 15.223) 19.332 2.967 ( -0.000 11.726 17.026) 20.673 3.448 ( -0.000 36.728 49.524) 61.657 4.419 ( 0.000 -7.889 -9.242) 12.151 4.468 ( -0.000 -0.182 31.827) 31.827 4.783 ( -0.000 -9.521 12.316) 15.567 4.841 ( -0.000 8.614 14.357) 16.743 5.530 ( 0.000 3.990 -4.100) 5.721 5.768 ( -0.000 10.171 -7.812) 12.825 5.917 ( -0.000 19.168 11.057) 22.129 6.493 ( -0.000 15.870 21.044) 26.357 6.630 ( -0.000 28.360 26.193) 38.605 6.817 ( -0.000 7.509 17.295) 18.855 8.905 ( 0.000 -8.363 -8.922) 12.229 8.953 ( 0.000 -8.601 -18.315) 20.234 9.007 ( 0.000 -6.075 -16.111) 17.218 10.155 ( -0.000 4.532 10.605) 11.532 10.208 ( -0.000 8.645 5.067) 10.020 10.618 ( -0.000 -2.819 26.311) 26.461 11.055 ( 0.000 -8.721 -23.432) 25.002 11.493 ( -0.000 11.177 36.455) 38.130 12.044 ( 0.000 -11.774 -5.543) 13.014 12.101 ( 0.000 -9.647 -7.167) 12.018 12.218 ( 0.000 -3.211 -2.515) 4.079 12.873 ( -0.000 0.547 0.207) 0.585 13.017 ( -0.000 6.842 4.450) 8.161 14.185 ( 0.000 -5.292 -7.014) 8.787 14.378 ( 0.000 -2.631 -14.692) 14.926 14.576 ( -0.000 21.995 -0.343) 21.998 14.630 ( 0.000 -3.345 -6.899) 7.667 15.729 ( 0.000 -5.463 -2.480) 6.000 15.899 ( -0.000 -0.235 3.782) 3.790 15.947 ( -0.000 2.797 3.685) 4.626 18.287 ( 0.000 -15.206 -7.000) 16.739 18.582 ( 0.000 6.727 -7.718) 10.238 19.247 ( -0.000 1.754 22.319) 22.388 20.699 ( -0.000 3.555 5.979) 6.956 21.269 ( -0.000 1.119 0.887) 1.427 22.872 ( 0.000 -6.699 -14.539) 16.008 ======================= Grid point 133 (33/47) ======================= q-point: ( 0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.493 ( -3.829 -21.017 37.715) 43.345 2.195 ( 17.689 19.030 20.091) 32.843 2.576 ( 4.798 -4.323 15.842) 17.107 3.160 ( -3.035 11.730 14.339) 18.772 3.245 ( -0.702 9.774 12.137) 15.599 4.206 ( 2.887 -9.611 -3.932) 10.778 4.400 ( -13.100 27.176 30.220) 42.702 4.479 ( 7.218 -12.339 -5.044) 15.159 4.805 ( -5.163 0.014 22.691) 23.271 5.304 ( -2.610 9.858 15.472) 18.530 5.452 ( 9.328 5.311 1.018) 10.782 5.921 ( -19.950 5.347 -0.481) 20.659 6.297 ( -1.807 18.834 14.693) 23.956 7.026 ( 1.097 12.047 12.891) 17.678 7.132 ( -9.655 28.021 26.526) 39.775 7.416 ( -11.801 39.677 31.798) 52.198 8.543 ( 11.613 -12.806 -18.778) 25.524 8.686 ( -1.657 -7.495 -18.820) 20.325 8.761 ( 0.766 -9.323 -10.160) 13.810 10.298 ( -1.062 1.212 -0.384) 1.656 10.398 ( -5.842 6.185 12.196) 14.871 10.683 ( 0.700 -8.944 -23.572) 25.222 10.835 ( -0.489 -7.066 22.076) 23.184 11.723 ( 14.297 -15.530 -11.157) 23.877 11.817 ( 10.811 -11.680 -3.843) 16.373 12.075 ( -4.955 11.162 31.729) 33.998 12.164 ( -4.132 -4.472 -1.878) 6.372 12.925 ( -3.830 1.596 2.120) 4.659 13.148 ( 1.018 6.800 4.885) 8.434 14.052 ( -5.666 -3.988 -14.198) 15.799 14.200 ( -2.300 -7.225 -9.786) 12.380 14.561 ( -3.358 1.558 -3.883) 5.365 14.843 ( -0.301 23.989 1.145) 24.018 15.606 ( 0.161 -8.301 -5.846) 10.155 15.902 ( 4.165 -1.744 1.825) 4.870 15.991 ( 3.204 0.798 3.194) 4.594 18.074 ( -6.237 -14.767 -6.988) 17.487 18.557 ( 1.369 6.869 -8.335) 10.887 19.482 ( 9.473 2.243 24.985) 26.815 20.796 ( 2.329 3.356 6.019) 7.274 21.344 ( -7.766 3.622 1.666) 8.730 22.594 ( 2.613 -9.054 -17.045) 19.477 ======================= Grid point 134 (34/47) ======================= q-point: ( 0.50 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( -0.086 -13.164 32.939) 35.472 2.305 ( 25.688 12.464 14.718) 32.123 2.648 ( 14.055 -1.416 20.214) 24.660 3.437 ( 0.588 6.966 12.038) 13.921 3.471 ( -0.671 9.131 9.233) 13.003 4.019 ( 2.371 -10.920 -1.517) 11.277 4.228 ( 8.436 -4.687 -3.284) 10.194 4.841 ( 0.522 3.696 0.392) 3.753 5.018 ( -7.800 2.934 6.402) 10.509 5.393 ( -7.427 -4.673 -7.954) 11.843 5.863 ( -14.371 23.912 29.116) 40.325 6.294 ( -19.563 6.320 14.970) 25.432 6.640 ( 2.319 15.677 11.272) 19.448 7.104 ( 13.557 3.144 4.400) 14.596 7.851 ( 3.847 -1.006 -4.410) 5.937 7.999 ( 0.325 18.541 5.502) 19.343 8.253 ( -1.561 2.219 12.698) 12.985 8.529 ( -5.129 9.495 -6.889) 12.803 8.706 ( -10.616 12.518 9.625) 19.027 10.146 ( -5.844 -17.541 -14.383) 23.424 10.365 ( -4.525 -5.723 -20.434) 21.698 10.644 ( 3.552 6.964 4.623) 9.082 10.994 ( -0.131 -0.588 16.197) 16.208 11.140 ( 9.694 -28.345 -13.126) 32.706 11.539 ( 22.143 -4.324 0.928) 22.580 12.178 ( -4.227 -1.985 2.125) 5.131 12.573 ( -6.931 8.911 22.698) 25.350 12.994 ( -0.713 -1.061 2.555) 2.857 13.207 ( 5.016 5.046 -0.587) 7.139 13.949 ( -6.238 -0.304 -10.078) 11.856 14.047 ( -4.030 -7.191 -8.999) 12.204 14.677 ( -13.316 4.558 0.346) 14.079 15.091 ( 2.899 19.052 -1.491) 19.329 15.446 ( -1.975 -6.853 -4.860) 8.630 15.794 ( 8.682 -5.830 -0.817) 10.490 15.973 ( 6.328 -1.144 4.560) 7.883 17.953 ( -9.758 -8.942 -7.486) 15.207 18.529 ( -0.866 4.593 -7.438) 8.785 19.628 ( 18.337 1.142 25.812) 31.683 20.848 ( 4.289 1.693 5.341) 7.056 21.560 ( -14.734 7.398 3.167) 16.788 22.255 ( 3.711 -10.092 -18.414) 21.323 ======================= Grid point 135 (35/47) ======================= q-point: (-0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.857 ( 15.661 0.000 15.661) 22.149 2.298 ( 20.630 -0.000 20.630) 29.176 2.671 ( 19.611 0.000 19.611) 27.734 3.542 ( 7.405 -0.000 7.405) 10.472 3.596 ( 6.091 0.000 6.091) 8.615 3.927 ( -0.139 0.000 -0.139) 0.196 4.132 ( 3.481 0.000 3.481) 4.923 4.800 ( 0.352 0.000 0.352) 0.497 5.242 ( -11.480 0.000 -11.480) 16.235 5.246 ( -5.996 -0.000 -5.996) 8.480 6.337 ( -1.138 -0.000 -1.138) 1.609 6.779 ( 5.467 -0.000 5.467) 7.732 6.822 ( 4.057 -0.000 4.057) 5.737 6.850 ( 7.021 0.000 7.021) 9.929 7.457 ( 7.747 0.000 7.747) 10.956 8.140 ( -7.455 -0.000 -7.455) 10.543 8.343 ( 4.181 0.000 4.181) 5.912 8.823 ( 1.296 -0.000 1.296) 1.833 9.010 ( 5.287 0.000 5.287) 7.476 10.058 ( -9.816 -0.000 -9.816) 13.882 10.230 ( -12.832 0.000 -12.832) 18.147 10.352 ( -7.871 0.000 -7.871) 11.132 10.973 ( 4.356 0.000 4.356) 6.161 11.191 ( 5.849 -0.000 5.849) 8.271 11.287 ( 13.149 0.000 13.149) 18.595 12.212 ( 1.062 0.000 1.062) 1.502 12.900 ( -1.720 -2.835 -9.322) 9.894 12.900 ( 9.071 2.835 16.673) 19.191 13.191 ( 0.205 0.000 0.205) 0.290 13.951 ( -6.729 -0.000 -6.729) 9.517 13.960 ( -6.000 0.000 -6.000) 8.485 14.846 ( -8.120 0.000 -8.120) 11.483 15.085 ( -2.009 0.000 -2.009) 2.842 15.488 ( -1.223 -0.000 -1.223) 1.729 15.636 ( 5.356 0.000 5.356) 7.574 15.953 ( 6.539 0.000 6.539) 9.247 17.919 ( -9.167 0.000 -9.167) 12.965 18.518 ( -4.576 0.000 -4.576) 6.472 19.674 ( 23.805 0.000 23.805) 33.665 20.863 ( 4.718 0.000 4.718) 6.672 21.828 ( -5.106 -0.000 -5.106) 7.220 21.950 ( -8.789 0.000 -8.789) 12.429 ======================= Grid point 144 (36/47) ======================= q-point: ( 0.40 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.028 ( -0.000 -7.462 25.869) 26.924 2.276 ( -0.000 16.797 13.805) 21.742 2.895 ( -0.000 -14.978 21.345) 26.076 3.231 ( -0.000 8.887 20.732) 22.556 3.310 ( -0.000 3.797 15.566) 16.023 4.368 ( 0.000 -13.411 4.009) 13.998 4.448 ( -0.000 9.965 34.068) 35.495 4.627 ( 0.000 -16.737 -7.359) 18.283 5.096 ( -0.000 -1.508 26.998) 27.040 5.285 ( -0.000 7.608 -1.824) 7.823 5.468 ( -0.000 7.370 1.780) 7.582 5.781 ( -0.000 8.477 18.757) 20.583 6.214 ( -0.000 23.139 14.717) 27.422 6.952 ( -0.000 21.871 16.645) 27.484 7.109 ( -0.000 11.008 9.672) 14.653 7.166 ( -0.000 39.948 19.792) 44.582 8.491 ( 0.000 -6.297 -23.947) 24.762 8.491 ( 0.000 -6.534 -22.863) 23.778 8.803 ( 0.000 -9.244 -4.715) 10.377 10.396 ( -0.000 -5.646 12.614) 13.820 10.438 ( 0.000 -2.916 -20.063) 20.273 10.502 ( -0.000 3.482 9.081) 9.726 11.201 ( -0.000 -11.605 23.548) 26.253 11.901 ( 0.000 -19.101 -11.150) 22.117 11.956 ( 0.000 -7.135 1.418) 7.275 12.168 ( 0.000 -5.442 -1.820) 5.738 12.336 ( -0.000 4.052 31.665) 31.923 12.907 ( -0.000 3.657 3.203) 4.862 13.186 ( -0.000 4.929 14.632) 15.439 13.870 ( 0.000 -2.281 -19.417) 19.551 14.138 ( 0.000 -5.275 -9.393) 10.773 14.445 ( 0.000 3.459 -9.175) 9.805 14.544 ( -0.000 26.066 -1.548) 26.112 15.631 ( 0.000 -7.003 -7.246) 10.077 15.977 ( -0.000 -2.295 3.125) 3.878 16.017 ( -0.000 1.112 2.476) 2.715 18.147 ( 0.000 -13.011 -5.599) 14.164 18.386 ( 0.000 6.446 -9.510) 11.488 19.807 ( -0.000 0.416 27.798) 27.801 20.839 ( -0.000 3.281 6.310) 7.112 21.289 ( -0.000 1.596 0.914) 1.839 22.481 ( 0.000 -5.703 -20.828) 21.595 ======================= Grid point 145 (37/47) ======================= q-point: ( 0.50 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.195 ( 11.426 0.391 19.237) 22.378 2.604 ( 1.084 7.345 21.190) 22.453 2.989 ( -1.781 -8.977 19.879) 21.884 3.444 ( 3.286 4.368 10.594) 11.922 3.545 ( 0.912 5.740 16.272) 17.279 4.184 ( 2.938 -16.213 -2.155) 16.617 4.366 ( 9.649 -10.010 -1.410) 13.974 4.768 ( -8.549 0.626 4.674) 9.764 5.167 ( 6.231 -6.681 -1.682) 9.289 5.290 ( 0.402 -1.759 -0.014) 1.804 5.831 ( -4.780 22.570 30.257) 38.049 6.217 ( -17.701 5.791 21.860) 28.718 6.600 ( 1.536 19.230 12.696) 23.094 7.164 ( 3.500 7.661 -0.293) 8.428 7.633 ( -7.302 37.514 16.304) 41.550 7.902 ( -3.824 18.560 1.576) 19.015 8.165 ( -5.890 18.493 -5.227) 20.100 8.229 ( -5.496 -0.102 -20.888) 21.599 8.653 ( 3.470 -8.021 1.225) 8.825 10.091 ( -3.083 -2.693 -28.680) 28.971 10.318 ( 0.829 -27.902 4.332) 28.248 10.759 ( 2.840 2.587 16.896) 17.327 11.233 ( 2.987 -9.626 12.734) 16.240 11.403 ( 7.500 -29.244 -14.860) 33.649 11.847 ( 18.226 -5.163 3.651) 19.292 12.168 ( -8.822 -3.591 3.108) 10.019 12.672 ( -4.295 2.394 17.956) 18.617 13.023 ( -0.871 5.879 6.011) 8.453 13.332 ( 13.879 1.010 12.755) 18.877 13.732 ( -9.257 2.149 -10.790) 14.378 13.959 ( -3.451 -6.923 -13.163) 15.268 14.475 ( -8.647 6.971 -3.627) 11.684 14.840 ( 0.577 26.602 0.005) 26.608 15.451 ( -0.835 -8.280 -8.359) 11.795 15.932 ( 5.017 -5.146 1.081) 7.268 16.042 ( 0.132 -0.266 1.138) 1.176 17.964 ( 0.247 -10.883 -3.236) 11.356 18.359 ( -2.273 5.742 -8.958) 10.880 20.076 ( 8.328 -0.758 27.969) 29.193 20.931 ( 2.363 2.776 5.871) 6.911 21.375 ( -8.885 4.670 1.136) 10.102 22.156 ( 2.044 -7.305 -22.399) 23.649 ======================= Grid point 146 (38/47) ======================= q-point: ( 0.60 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.184 ( 25.594 8.862 7.022) 27.980 2.808 ( 4.059 -17.876 30.911) 35.938 3.129 ( 12.558 -1.355 20.799) 24.334 3.611 ( -7.108 8.894 3.061) 11.790 3.716 ( 6.901 4.703 11.986) 14.608 3.968 ( 1.550 -10.094 -3.606) 10.830 4.130 ( 3.213 -7.923 -9.621) 12.872 4.829 ( -1.364 -1.827 1.594) 2.782 5.039 ( -3.920 -3.630 -7.939) 9.569 5.238 ( 6.053 0.068 1.968) 6.365 6.311 ( -1.764 5.720 8.302) 10.235 6.756 ( -7.882 14.955 15.303) 22.803 6.859 ( -6.160 3.671 12.789) 14.662 7.095 ( 11.733 -4.392 0.568) 12.541 7.601 ( 8.498 -1.217 -6.115) 10.540 7.919 ( -8.626 -4.239 -16.705) 19.273 8.450 ( -2.416 23.789 9.698) 25.803 8.558 ( 1.404 17.686 6.169) 18.783 9.073 ( -19.509 32.104 14.282) 40.191 9.862 ( -9.320 -7.643 -16.748) 20.635 9.941 ( -7.456 -21.228 -8.798) 24.158 10.420 ( 15.388 -34.246 -18.798) 41.988 11.158 ( 5.150 -4.976 7.936) 10.689 11.313 ( 0.800 0.344 9.910) 9.948 11.590 ( 19.607 -3.383 5.714) 20.701 12.233 ( -1.791 -2.630 0.662) 3.250 12.838 ( 2.048 1.006 2.197) 3.167 13.157 ( -0.952 1.296 7.638) 7.806 13.274 ( 11.946 0.070 11.720) 16.735 13.767 ( -6.873 1.216 -9.382) 11.693 13.823 ( -3.276 -0.315 -8.829) 9.422 14.660 ( -13.459 3.247 -2.353) 14.043 14.992 ( 4.876 11.283 -4.576) 13.116 15.418 ( -10.031 0.976 1.202) 10.150 15.793 ( 8.305 -6.371 1.005) 10.515 16.041 ( 0.743 -0.720 1.114) 1.521 17.829 ( 2.719 -3.305 -3.947) 5.822 18.378 ( -7.427 2.492 -5.496) 9.569 20.194 ( 17.964 -3.501 23.510) 29.794 20.980 ( 3.661 -0.130 7.028) 7.925 21.613 ( -16.495 9.233 1.587) 18.970 21.801 ( 2.497 -7.184 -22.034) 23.310 ======================= Grid point 147 (39/47) ======================= q-point: (-0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.999 ( 35.517 11.359 1.294) 37.312 2.821 ( 9.655 -14.718 19.265) 26.096 3.087 ( 16.630 -13.034 13.563) 25.107 3.626 ( 3.835 -9.960 -3.284) 11.166 3.699 ( 14.053 -6.250 4.334) 15.979 3.928 ( -2.648 5.122 0.774) 5.818 4.106 ( -8.553 12.870 -3.522) 15.849 4.835 ( -3.904 -4.543 -4.775) 7.661 5.015 ( -1.959 6.500 2.101) 7.106 5.226 ( 3.045 2.866 -0.105) 4.183 6.207 ( 15.938 -7.273 -3.715) 17.908 6.438 ( 24.091 -16.732 -15.317) 33.090 6.949 ( 8.677 -11.728 4.543) 15.280 7.306 ( -5.863 -2.560 17.310) 18.455 7.738 ( -10.849 10.100 9.696) 17.712 7.901 ( -16.664 10.187 -12.072) 22.961 8.451 ( 9.123 0.560 5.413) 10.623 8.819 ( 17.720 -38.333 0.079) 42.231 8.986 ( 14.748 -6.304 -5.367) 16.913 9.758 ( -9.715 -5.567 -8.852) 14.273 9.990 ( -21.528 6.611 -7.309) 23.677 10.420 ( -33.677 37.040 4.462) 50.260 11.048 ( 18.151 -4.915 2.379) 18.955 11.159 ( 15.688 -0.946 -2.338) 15.889 11.723 ( -0.713 7.055 17.603) 18.978 12.144 ( 5.248 -2.662 -7.241) 9.330 12.707 ( 12.806 -1.187 -5.702) 14.068 13.177 ( 5.117 -8.091 6.185) 11.398 13.363 ( 7.089 -0.347 14.989) 16.584 13.749 ( -6.447 1.062 -11.579) 13.295 13.806 ( -9.366 6.889 -6.662) 13.400 14.631 ( -0.916 -6.822 -6.535) 9.492 15.144 ( -8.478 11.004 3.666) 14.366 15.419 ( -1.287 -16.200 -3.193) 16.561 15.790 ( -0.267 7.696 5.672) 9.564 16.043 ( 0.289 -0.391 1.508) 1.585 17.761 ( 2.710 5.769 -4.296) 7.686 18.446 ( -10.048 -1.095 -1.705) 10.251 20.119 ( 23.190 -5.384 13.024) 27.136 21.000 ( 4.764 -3.444 7.674) 9.667 21.485 ( 2.220 -5.062 -15.865) 16.800 21.949 ( -19.519 11.400 1.165) 22.635 ======================= Grid point 148 (40/47) ======================= q-point: (-0.20 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.719 ( 40.081 14.440 0.000) 42.603 2.725 ( 13.882 -0.980 0.000) 13.916 2.751 ( 14.600 -24.723 -0.000) 28.712 3.442 ( 6.942 -8.963 -0.000) 11.338 3.453 ( 16.476 -10.123 0.000) 19.338 4.061 ( -2.010 11.747 0.000) 11.918 4.313 ( -4.869 12.328 0.000) 13.254 4.713 ( 5.581 -9.019 -0.000) 10.606 5.103 ( 18.930 -3.025 0.000) 19.170 5.264 ( -11.465 8.549 -0.000) 14.301 5.797 ( 21.484 -21.144 0.000) 30.144 5.942 ( 16.821 -6.822 0.000) 18.151 6.677 ( 14.052 -18.572 -0.000) 23.289 7.272 ( 5.787 -11.192 -0.000) 12.600 7.765 ( 23.270 -32.853 -0.000) 40.259 8.036 ( 7.797 -15.858 -0.000) 17.671 8.345 ( -11.530 -0.075 -0.000) 11.531 8.434 ( -3.556 -12.849 -0.000) 13.332 8.576 ( -1.609 5.354 0.000) 5.590 10.087 ( -13.800 21.306 0.000) 25.385 10.304 ( -24.290 9.035 -0.000) 25.916 10.646 ( 16.681 -9.323 0.000) 19.109 10.986 ( 18.305 3.883 0.000) 18.712 11.302 ( -23.326 34.223 0.000) 41.416 11.924 ( 8.639 -3.644 0.000) 9.376 11.999 ( -4.498 9.220 0.000) 10.258 12.450 ( 21.620 -6.071 0.000) 22.456 13.030 ( 8.261 -8.355 -0.000) 11.750 13.303 ( 10.015 -4.296 0.000) 10.897 13.823 ( -14.340 2.260 -0.000) 14.517 13.980 ( -10.591 8.898 -0.000) 13.832 14.537 ( -1.948 -4.753 -0.000) 5.136 15.136 ( 2.150 -24.456 -0.000) 24.550 15.413 ( -8.263 12.168 0.000) 14.708 15.906 ( -0.434 4.301 0.000) 4.323 16.044 ( 0.656 -1.155 -0.000) 1.329 17.831 ( -1.617 13.097 0.000) 13.197 18.521 ( -9.755 -4.017 -0.000) 10.550 19.862 ( 24.613 -5.708 0.000) 25.266 20.935 ( 6.168 -5.266 0.000) 8.110 21.336 ( 1.363 -2.511 -0.000) 2.857 22.296 ( -19.084 10.988 -0.000) 22.021 ======================= Grid point 155 (41/47) ======================= q-point: ( 0.50 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.390 ( -0.000 10.837 8.304) 13.653 2.452 ( -0.000 16.800 3.564) 17.174 3.438 ( -0.000 -17.398 25.943) 31.236 3.657 ( -0.000 -5.968 15.393) 16.509 3.677 ( -0.000 4.459 16.937) 17.514 4.335 ( 0.000 -18.354 -9.995) 20.898 4.640 ( 0.000 -14.668 5.923) 15.818 4.743 ( 0.000 -7.693 -1.043) 7.764 5.121 ( -0.000 3.401 -3.105) 4.605 5.454 ( 0.000 -9.327 0.709) 9.354 5.925 ( -0.000 21.051 36.149) 41.831 6.306 ( -0.000 4.827 23.334) 23.828 6.540 ( -0.000 18.994 14.258) 23.750 7.034 ( 0.000 8.017 -8.127) 11.415 7.330 ( -0.000 35.673 8.663) 36.710 7.441 ( -0.000 45.317 5.449) 45.644 7.963 ( 0.000 -6.925 -21.939) 23.006 7.996 ( 0.000 -3.986 -20.660) 21.041 8.815 ( -0.000 -6.086 7.119) 9.366 9.754 ( 0.000 -0.694 -31.283) 31.291 10.760 ( 0.000 -21.900 19.565) 29.367 10.974 ( -0.000 2.219 22.490) 22.599 11.502 ( 0.000 -18.319 2.856) 18.540 11.603 ( 0.000 -28.639 -16.013) 32.812 12.079 ( -0.000 1.665 7.420) 7.605 12.146 ( 0.000 -6.326 -0.058) 6.326 12.795 ( -0.000 4.510 13.411) 14.149 13.040 ( -0.000 3.504 10.727) 11.285 13.440 ( 0.000 2.457 -18.548) 18.710 13.727 ( -0.000 -3.836 27.709) 27.973 13.848 ( 0.000 -7.151 -17.402) 18.814 14.269 ( -0.000 8.468 -6.568) 10.717 14.572 ( -0.000 26.478 6.696) 27.311 15.376 ( 0.000 -2.375 -16.388) 16.559 16.033 ( 0.000 -4.209 1.913) 4.623 16.055 ( 0.000 -1.777 1.001) 2.040 18.055 ( 0.000 -7.294 -2.275) 7.641 18.188 ( 0.000 3.689 -7.908) 8.726 20.433 ( -0.000 0.003 27.755) 27.755 20.952 ( -0.000 3.325 3.247) 4.648 21.317 ( -0.000 1.229 2.269) 2.581 21.973 ( 0.000 -4.568 -24.582) 25.003 ======================= Grid point 156 (42/47) ======================= q-point: ( 0.60 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.380 ( 24.489 14.064 2.373) 28.340 2.963 ( -26.169 22.925 7.105) 35.508 3.484 ( 6.607 -20.610 23.631) 32.044 3.671 ( 5.439 -9.021 9.253) 14.021 3.821 ( 1.165 0.233 3.865) 4.043 4.039 ( -2.097 -14.483 -9.891) 17.663 4.311 ( 19.313 -13.349 -3.479) 23.734 4.767 ( -15.433 -9.339 -4.244) 18.531 5.103 ( 8.403 -2.003 5.624) 10.308 5.333 ( 4.788 -2.045 -2.445) 5.752 6.405 ( 6.895 9.004 18.764) 21.925 6.692 ( -4.174 12.393 12.580) 18.145 6.836 ( -8.121 8.055 8.665) 14.350 7.067 ( -9.105 12.122 -3.709) 15.608 7.602 ( 8.137 -8.854 -12.508) 17.350 7.744 ( -3.144 -2.998 -11.174) 11.989 7.927 ( -2.279 48.212 0.960) 48.275 8.271 ( -30.266 55.823 3.189) 63.580 8.828 ( 10.681 -5.444 12.774) 17.518 9.483 ( -10.351 1.819 -23.322) 25.580 10.513 ( 6.385 -48.313 12.548) 50.323 10.848 ( 9.826 -43.519 -11.800) 46.149 11.294 ( 2.118 1.265 5.907) 6.401 11.404 ( 0.557 -0.584 3.203) 3.303 11.908 ( 20.054 -5.540 2.012) 20.902 12.230 ( -6.970 -3.176 0.743) 7.695 12.934 ( 8.028 2.733 7.011) 11.004 13.221 ( -2.564 1.031 13.920) 14.191 13.334 ( -6.043 3.983 -7.399) 10.351 13.599 ( -2.456 -3.597 -16.905) 17.457 13.864 ( 14.303 1.427 10.371) 17.725 14.411 ( -17.557 6.489 -1.893) 18.813 14.886 ( 5.583 15.219 3.973) 16.690 15.252 ( -10.267 3.476 -8.168) 13.573 15.953 ( 5.629 -6.307 0.716) 8.483 16.044 ( -1.628 -2.312 -0.469) 2.866 17.925 ( 9.062 -4.278 -0.571) 10.037 18.201 ( -9.211 2.012 -4.389) 10.400 20.634 ( 13.105 -1.974 18.654) 22.883 21.050 ( -4.935 2.993 5.290) 7.829 21.402 ( -7.047 3.379 2.284) 8.142 21.649 ( 1.440 -4.862 -21.420) 22.012 ======================= Grid point 157 (43/47) ======================= q-point: (-0.30 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.239 ( 30.897 13.398 0.000) 33.676 3.262 ( 18.290 -15.605 0.000) 24.042 3.504 ( -5.157 -13.347 -0.000) 14.308 3.626 ( -16.493 12.860 -0.000) 20.914 3.716 ( -0.483 -9.563 -0.000) 9.576 3.908 ( -3.467 -7.186 -0.000) 7.978 3.991 ( 20.618 1.369 0.000) 20.663 4.785 ( -10.090 -7.007 -0.000) 12.284 5.017 ( 7.791 0.242 0.000) 7.794 5.274 ( 5.930 1.966 0.000) 6.247 6.400 ( 16.087 0.242 0.000) 16.089 6.665 ( 9.095 -3.118 0.000) 9.614 7.203 ( 4.354 -10.471 -0.000) 11.341 7.346 ( -19.393 5.375 -0.000) 20.124 7.415 ( -13.841 13.473 -0.000) 19.316 7.634 ( 0.106 0.601 0.000) 0.610 8.570 ( -4.686 40.893 0.000) 41.160 8.672 ( 13.656 4.389 0.000) 14.344 9.213 ( -19.893 33.504 0.000) 38.964 9.604 ( -22.448 9.850 -0.000) 24.514 9.946 ( 3.457 -35.736 -0.000) 35.903 10.113 ( 5.835 -52.074 -0.000) 52.399 11.265 ( 10.384 1.783 0.000) 10.536 11.377 ( 12.693 -7.892 0.000) 14.947 11.739 ( 7.730 7.285 0.000) 10.622 12.205 ( 1.761 -5.425 -0.000) 5.703 12.836 ( 14.201 0.386 0.000) 14.206 13.319 ( -0.652 -7.408 -0.000) 7.436 13.471 ( -13.109 2.815 -0.000) 13.408 13.566 ( -9.856 6.677 -0.000) 11.904 13.714 ( 21.353 1.128 0.000) 21.383 14.613 ( -11.463 -3.543 -0.000) 11.998 14.948 ( 1.145 13.145 0.000) 13.195 15.439 ( -14.872 -0.881 -0.000) 14.898 15.818 ( 7.949 -2.404 0.000) 8.304 16.041 ( -1.845 -1.028 -0.000) 2.112 17.784 ( 9.681 -0.010 0.000) 9.681 18.314 ( -11.522 0.828 -0.000) 11.552 20.499 ( 20.863 -4.670 0.000) 21.380 21.149 ( 0.789 -3.555 -0.000) 3.642 21.423 ( 0.710 -2.895 -0.000) 2.980 21.633 ( -16.122 9.360 -0.000) 18.642 ======================= Grid point 166 (44/47) ======================= q-point: (-0.40 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.477 ( 0.000 16.103 -0.122) 16.103 2.477 ( 0.000 16.103 0.122) 16.103 3.836 ( 0.000 -3.561 -4.845) 6.013 3.836 ( -0.000 -3.561 4.845) 6.013 4.017 ( 0.000 -15.084 -17.884) 23.396 4.017 ( 0.000 -15.084 17.884) 23.396 4.672 ( 0.000 -13.356 -0.532) 13.366 4.672 ( 0.000 -13.356 0.532) 13.366 5.296 ( 0.000 -2.871 -12.604) 12.927 5.296 ( -0.000 -2.871 12.604) 12.927 6.596 ( 0.000 9.885 -14.800) 17.797 6.596 ( 0.000 9.885 14.800) 17.797 6.730 ( 0.000 11.059 -4.624) 11.987 6.730 ( 0.000 11.059 4.624) 11.987 7.455 ( 0.000 44.142 -1.658) 44.173 7.455 ( 0.000 44.142 1.658) 44.173 7.694 ( 0.000 -5.466 -1.865) 5.776 7.694 ( 0.000 -5.466 1.865) 5.776 9.144 ( 0.000 -1.471 -22.085) 22.134 9.144 ( 0.000 -1.471 22.085) 22.134 11.204 ( 0.000 -30.842 -19.802) 36.652 11.204 ( 0.000 -30.842 19.802) 36.652 11.383 ( 0.000 -6.668 -12.883) 14.507 11.383 ( -0.000 -6.668 12.883) 14.507 12.155 ( 0.000 -2.866 -0.000) 2.866 12.155 ( 0.000 -2.866 0.000) 2.866 13.078 ( 0.000 5.215 -13.635) 14.598 13.078 ( 0.000 5.215 13.635) 14.598 13.411 ( 0.000 -2.456 -20.711) 20.856 13.411 ( -0.000 -2.456 20.711) 20.856 14.121 ( 0.000 3.031 -7.207) 7.819 14.121 ( 0.000 3.031 7.207) 7.819 14.926 ( 0.000 11.022 -22.255) 24.835 14.926 ( -0.000 11.022 22.255) 24.835 16.060 ( 0.000 -4.174 -0.297) 4.185 16.060 ( 0.000 -4.174 0.297) 4.185 18.062 ( 0.000 -1.170 -2.246) 2.532 18.062 ( 0.000 -1.170 2.246) 2.532 20.904 ( 0.000 2.242 -10.401) 10.639 20.904 ( 0.000 2.242 10.401) 10.639 21.482 ( 0.000 -2.152 -16.162) 16.305 21.482 ( -0.000 -2.152 16.162) 16.305 ======================= Grid point 262 (45/47) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.561 ( -0.000 -4.916 32.179) 32.552 2.941 ( -0.000 26.167 3.827) 26.445 3.061 ( -0.000 -5.084 16.973) 17.718 3.570 ( 0.000 0.837 6.098) 6.155 3.786 ( -0.000 4.846 8.626) 9.894 3.981 ( -0.000 -13.059 -8.276) 15.461 4.252 ( -0.000 -19.164 0.217) 19.165 4.694 ( -0.000 1.660 -7.112) 7.303 5.082 ( -0.000 -4.385 0.328) 4.397 5.323 ( -0.000 -3.227 3.636) 4.862 6.388 ( 0.000 1.999 22.234) 22.323 6.390 ( -0.000 19.405 25.814) 32.294 6.929 ( 0.000 14.963 9.237) 17.585 7.243 ( -0.000 9.792 -9.753) 13.820 7.719 ( -0.000 -12.520 -20.158) 23.730 7.780 ( -0.000 -7.318 -11.624) 13.735 8.465 ( 0.000 54.601 13.568) 56.261 8.633 ( 0.000 24.862 11.646) 27.454 8.707 ( -0.000 26.845 9.373) 28.435 9.717 ( 0.000 -2.862 -28.196) 28.341 9.906 ( -0.000 -47.382 -0.165) 47.383 10.593 ( 0.000 -45.398 -23.435) 51.090 11.213 ( 0.000 4.005 15.384) 15.897 11.310 ( 0.000 -2.863 10.334) 10.723 11.954 ( 0.000 -10.313 1.535) 10.427 12.112 ( -0.000 2.564 5.225) 5.820 12.843 ( -0.000 0.307 15.849) 15.852 13.159 ( -0.000 6.748 5.054) 8.431 13.486 ( 0.000 1.104 -15.335) 15.374 13.706 ( -0.000 -6.038 -14.539) 15.743 13.720 ( -0.000 0.911 24.486) 24.503 14.463 ( 0.000 8.715 -6.023) 10.594 15.131 ( 0.000 22.478 -1.476) 22.526 15.231 ( -0.000 -10.846 -7.660) 13.279 15.908 ( 0.000 -6.649 1.276) 6.771 16.031 ( -0.000 -0.202 -1.950) 1.960 17.876 ( -0.000 -7.534 5.110) 9.103 18.277 ( 0.000 3.616 -11.621) 12.170 20.441 ( -0.000 1.053 26.853) 26.873 21.047 ( 0.000 4.948 3.015) 5.794 21.359 ( 0.000 2.576 0.976) 2.755 21.831 ( -0.000 -8.061 -22.247) 23.662 ======================= Grid point 263 (46/47) ======================= q-point: (-0.30 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.710 ( 21.098 0.000 21.098) 29.837 3.025 ( 14.599 -0.000 14.599) 20.646 3.393 ( 5.290 -0.000 5.290) 7.481 3.589 ( -7.576 0.000 -7.576) 10.714 3.724 ( -10.364 0.000 -10.364) 14.657 3.827 ( -4.676 0.000 -4.676) 6.612 4.142 ( 13.192 0.000 13.192) 18.657 4.670 ( -10.074 -0.000 -10.074) 14.247 5.073 ( 7.387 0.000 7.387) 10.447 5.313 ( 0.571 0.000 0.571) 0.808 6.510 ( 13.255 -0.000 13.255) 18.745 6.905 ( 1.204 -0.000 1.204) 1.703 6.916 ( 0.526 0.000 0.526) 0.744 7.202 ( 2.447 0.000 2.447) 3.460 7.515 ( -13.795 0.000 -13.795) 19.510 7.627 ( -2.650 0.000 -2.650) 3.747 8.744 ( 14.865 0.000 14.865) 21.022 9.077 ( 8.546 -0.000 8.546) 12.086 9.208 ( 4.435 0.000 4.435) 6.272 9.511 ( -18.241 -0.000 -18.241) 25.797 9.637 ( -8.562 -0.000 -8.562) 12.109 9.798 ( -14.123 0.000 -14.123) 19.973 11.336 ( 7.365 0.000 7.365) 10.416 11.409 ( 3.007 -0.000 3.007) 4.252 11.842 ( 11.661 0.000 11.661) 16.491 12.181 ( -3.077 0.000 -3.077) 4.351 12.966 ( 8.350 -0.000 8.350) 11.808 13.234 ( 3.897 0.000 3.897) 5.511 13.379 ( -5.039 0.000 -5.039) 7.126 13.559 ( -9.723 0.000 -9.723) 13.750 13.895 ( 13.024 0.000 13.024) 18.419 14.497 ( -9.702 -0.000 -9.702) 13.721 15.071 ( 1.940 0.000 1.940) 2.743 15.293 ( -7.069 -0.000 -7.069) 9.997 15.859 ( 4.447 0.000 4.447) 6.290 16.016 ( -2.388 0.000 -2.388) 3.377 17.873 ( 5.752 0.000 5.752) 8.134 18.223 ( -8.342 0.000 -8.342) 11.798 20.613 ( 18.233 0.000 18.233) 25.786 21.080 ( 2.108 0.000 2.108) 2.981 21.485 ( -9.245 -0.000 -9.245) 13.075 21.551 ( -6.666 0.000 -6.666) 9.427 ======================= Grid point 274 (47/47) ======================= q-point: (-0.30 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.944 ( 0.000 24.121 -1.955) 24.200 2.944 ( 0.000 24.121 1.955) 24.200 3.568 ( 0.000 -22.452 -26.196) 34.502 3.568 ( -0.000 -22.452 26.196) 34.502 3.738 ( 0.000 -5.471 -7.816) 9.541 3.738 ( 0.000 -5.471 7.816) 9.541 4.452 ( 0.000 -4.519 -12.122) 12.937 4.452 ( 0.000 -4.519 12.122) 12.937 5.247 ( 0.000 -1.270 -9.005) 9.094 5.247 ( 0.000 -1.270 9.005) 9.094 6.825 ( 0.000 7.470 -0.430) 7.482 6.825 ( 0.000 7.470 0.430) 7.482 6.926 ( 0.000 5.685 -2.302) 6.134 6.926 ( 0.000 5.685 2.302) 6.134 7.550 ( 0.000 -5.523 -6.663) 8.654 7.550 ( 0.000 -5.523 6.663) 8.654 8.679 ( 0.000 61.811 -3.539) 61.913 8.679 ( 0.000 61.811 3.539) 61.913 9.113 ( 0.000 -0.948 -24.158) 24.177 9.113 ( 0.000 -0.948 24.158) 24.177 10.108 ( 0.000 -58.638 -17.329) 61.145 10.108 ( 0.000 -58.638 17.329) 61.145 11.418 ( 0.000 2.194 -0.924) 2.381 11.418 ( 0.000 2.194 0.924) 2.381 12.079 ( 0.000 -2.675 -5.987) 6.558 12.079 ( 0.000 -2.675 5.987) 6.558 13.167 ( 0.000 2.213 -13.004) 13.191 13.167 ( 0.000 2.213 13.004) 13.191 13.371 ( 0.000 -0.936 -14.182) 14.213 13.371 ( -0.000 -0.936 14.182) 14.213 14.210 ( 0.000 3.324 -16.353) 16.687 14.210 ( 0.000 3.324 16.353) 16.687 15.121 ( 0.000 5.115 -0.669) 5.158 15.121 ( 0.000 5.115 0.669) 5.158 15.966 ( 0.000 -3.107 -3.098) 4.388 15.966 ( 0.000 -3.107 3.098) 4.388 18.039 ( 0.000 -0.671 -8.663) 8.689 18.039 ( 0.000 -0.671 8.663) 8.689 20.954 ( 0.000 1.587 -14.476) 14.563 20.954 ( 0.000 1.587 14.476) 14.563 21.435 ( 0.000 -1.535 -9.430) 9.554 21.435 ( -0.000 -1.535 9.430) 9.554 =================== 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 10.0 516.605 516.605 516.605 0.000 0.000 -0.000 3/42000 20.0 143.560 143.560 143.560 0.000 -0.000 -0.000 3/42000 30.0 68.606 68.606 68.606 0.000 -0.000 -0.000 3/42000 40.0 41.119 41.119 41.119 0.000 -0.000 -0.000 3/42000 50.0 28.522 28.522 28.522 0.000 -0.000 -0.000 3/42000 60.0 21.636 21.636 21.636 0.000 -0.000 -0.000 3/42000 70.0 17.367 17.367 17.367 0.000 -0.000 -0.000 3/42000 80.0 14.476 14.476 14.476 0.000 -0.000 -0.000 3/42000 90.0 12.392 12.392 12.392 0.000 -0.000 -0.000 3/42000 100.0 10.821 10.821 10.821 0.000 -0.000 -0.000 3/42000 110.0 9.597 9.597 9.597 0.000 -0.000 -0.000 3/42000 120.0 8.618 8.618 8.618 0.000 -0.000 -0.000 3/42000 130.0 7.819 7.819 7.819 0.000 -0.000 -0.000 3/42000 140.0 7.154 7.154 7.154 0.000 -0.000 -0.000 3/42000 150.0 6.594 6.594 6.594 0.000 -0.000 -0.000 3/42000 160.0 6.116 6.116 6.116 0.000 -0.000 -0.000 3/42000 170.0 5.704 5.704 5.704 0.000 -0.000 -0.000 3/42000 180.0 5.344 5.344 5.344 0.000 -0.000 -0.000 3/42000 190.0 5.029 5.029 5.029 0.000 -0.000 -0.000 3/42000 200.0 4.749 4.749 4.749 0.000 -0.000 -0.000 3/42000 210.0 4.499 4.499 4.499 0.000 0.000 -0.000 3/42000 220.0 4.275 4.275 4.275 0.000 0.000 -0.000 3/42000 230.0 4.073 4.073 4.073 0.000 0.000 -0.000 3/42000 240.0 3.890 3.890 3.890 0.000 0.000 -0.000 3/42000 250.0 3.723 3.723 3.723 0.000 0.000 -0.000 3/42000 260.0 3.570 3.570 3.570 0.000 0.000 -0.000 3/42000 270.0 3.430 3.430 3.430 0.000 0.000 -0.000 3/42000 280.0 3.300 3.300 3.300 0.000 0.000 -0.000 3/42000 290.0 3.180 3.180 3.180 0.000 0.000 -0.000 3/42000 300.0 3.069 3.069 3.069 0.000 0.000 -0.000 3/42000 310.0 2.966 2.966 2.966 0.000 0.000 -0.000 3/42000 320.0 2.869 2.869 2.869 0.000 0.000 -0.000 3/42000 330.0 2.779 2.779 2.779 0.000 0.000 -0.000 3/42000 340.0 2.694 2.694 2.694 0.000 0.000 -0.000 3/42000 350.0 2.615 2.615 2.615 0.000 0.000 -0.000 3/42000 360.0 2.540 2.540 2.540 0.000 0.000 -0.000 3/42000 370.0 2.469 2.469 2.469 0.000 0.000 -0.000 3/42000 380.0 2.403 2.403 2.403 0.000 0.000 -0.000 3/42000 390.0 2.339 2.339 2.339 0.000 -0.000 -0.000 3/42000 400.0 2.280 2.280 2.280 0.000 -0.000 -0.000 3/42000 410.0 2.223 2.223 2.223 0.000 -0.000 -0.000 3/42000 420.0 2.169 2.169 2.169 0.000 -0.000 -0.000 3/42000 430.0 2.117 2.117 2.117 0.000 -0.000 -0.000 3/42000 440.0 2.068 2.068 2.068 0.000 -0.000 -0.000 3/42000 450.0 2.022 2.022 2.022 0.000 -0.000 -0.000 3/42000 460.0 1.977 1.977 1.977 0.000 -0.000 -0.000 3/42000 470.0 1.934 1.934 1.934 0.000 -0.000 -0.000 3/42000 480.0 1.893 1.893 1.893 0.000 -0.000 -0.000 3/42000 490.0 1.854 1.854 1.854 0.000 -0.000 -0.000 3/42000 500.0 1.817 1.817 1.817 0.000 -0.000 -0.000 3/42000 510.0 1.781 1.781 1.781 0.000 -0.000 -0.000 3/42000 520.0 1.746 1.746 1.746 0.000 -0.000 -0.000 3/42000 530.0 1.713 1.713 1.713 0.000 -0.000 -0.000 3/42000 540.0 1.681 1.681 1.681 0.000 -0.000 -0.000 3/42000 550.0 1.650 1.650 1.650 0.000 -0.000 -0.000 3/42000 560.0 1.620 1.620 1.620 0.000 -0.000 -0.000 3/42000 570.0 1.592 1.592 1.592 0.000 -0.000 -0.000 3/42000 580.0 1.564 1.564 1.564 0.000 -0.000 -0.000 3/42000 590.0 1.537 1.537 1.537 0.000 -0.000 -0.000 3/42000 600.0 1.511 1.511 1.511 0.000 -0.000 -0.000 3/42000 610.0 1.486 1.486 1.486 0.000 -0.000 -0.000 3/42000 620.0 1.462 1.462 1.462 0.000 -0.000 -0.000 3/42000 630.0 1.439 1.439 1.439 0.000 -0.000 -0.000 3/42000 640.0 1.416 1.416 1.416 0.000 -0.000 -0.000 3/42000 650.0 1.394 1.394 1.394 0.000 -0.000 -0.000 3/42000 660.0 1.373 1.373 1.373 0.000 -0.000 -0.000 3/42000 670.0 1.353 1.353 1.353 0.000 -0.000 -0.000 3/42000 680.0 1.333 1.333 1.333 0.000 -0.000 -0.000 3/42000 690.0 1.313 1.313 1.313 0.000 -0.000 -0.000 3/42000 700.0 1.294 1.294 1.294 0.000 -0.000 -0.000 3/42000 710.0 1.276 1.276 1.276 0.000 -0.000 -0.000 3/42000 720.0 1.258 1.258 1.258 0.000 -0.000 -0.000 3/42000 730.0 1.241 1.241 1.241 0.000 -0.000 -0.000 3/42000 740.0 1.224 1.224 1.224 0.000 -0.000 -0.000 3/42000 750.0 1.208 1.208 1.208 0.000 -0.000 -0.000 3/42000 760.0 1.192 1.192 1.192 0.000 -0.000 -0.000 3/42000 770.0 1.176 1.176 1.176 0.000 -0.000 -0.000 3/42000 780.0 1.161 1.161 1.161 0.000 -0.000 -0.000 3/42000 790.0 1.146 1.146 1.146 0.000 -0.000 -0.000 3/42000 800.0 1.132 1.132 1.132 0.000 -0.000 -0.000 3/42000 810.0 1.118 1.118 1.118 0.000 -0.000 -0.000 3/42000 820.0 1.104 1.104 1.104 0.000 -0.000 -0.000 3/42000 830.0 1.091 1.091 1.091 0.000 -0.000 -0.000 3/42000 840.0 1.078 1.078 1.078 0.000 -0.000 -0.000 3/42000 850.0 1.065 1.065 1.065 0.000 -0.000 -0.000 3/42000 860.0 1.053 1.053 1.053 0.000 -0.000 -0.000 3/42000 870.0 1.041 1.041 1.041 0.000 -0.000 -0.000 3/42000 880.0 1.029 1.029 1.029 0.000 -0.000 -0.000 3/42000 890.0 1.017 1.017 1.017 0.000 -0.000 -0.000 3/42000 900.0 1.006 1.006 1.006 0.000 -0.000 -0.000 3/42000 910.0 0.995 0.995 0.995 0.000 -0.000 -0.000 3/42000 920.0 0.984 0.984 0.984 0.000 -0.000 -0.000 3/42000 930.0 0.973 0.973 0.973 0.000 -0.000 -0.000 3/42000 940.0 0.963 0.963 0.963 0.000 -0.000 -0.000 3/42000 950.0 0.953 0.953 0.953 0.000 -0.000 -0.000 3/42000 960.0 0.943 0.943 0.943 0.000 -0.000 -0.000 3/42000 970.0 0.933 0.933 0.933 0.000 -0.000 -0.000 3/42000 980.0 0.924 0.924 0.924 0.000 -0.000 -0.000 3/42000 990.0 0.914 0.914 0.914 0.000 -0.000 -0.000 3/42000 1000.0 0.905 0.905 0.905 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 2026-01-08 23:25:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|