----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:27:19]------------------------- 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 5.566099725000000 5.566099725000000 b 5.566099725000000 0.000000000000000 5.566099725000000 c 5.566099725000000 5.566099725000000 0.000000000000000 Atomic positions (fractional): *1 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 2 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 *3 S 0.36819848218002 0.36819848218002 0.36819848218002 32.065 4 S 0.35459544654005 0.88180151781998 0.88180151781998 32.065 5 S 0.88180151781998 0.88180151781998 0.35459544654005 32.065 6 S 0.36819848218002 0.89540455345995 0.36819848218002 32.065 7 S 0.88180151781998 0.35459544654005 0.88180151781998 32.065 8 S 0.36819848218002 0.36819848218002 0.89540455345995 32.065 9 S 0.88180151781998 0.88180151781998 0.88180151781998 32.065 10 S 0.89540455345995 0.36819848218002 0.36819848218002 32.065 *11 Y 0.62500000000000 0.12500000000000 0.12500000000000 88.906 12 Y 0.12500000000000 0.12500000000000 0.62500000000000 88.906 13 Y 0.12500000000000 0.62500000000000 0.12500000000000 88.906 14 Y 0.12500000000000 0.12500000000000 0.12500000000000 88.906 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.132199450000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.132199450000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.132199450000000 Atomic positions (fractional): *1 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 1 2 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 2 3 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 1 4 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 2 5 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 1 6 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 2 7 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 1 8 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 2 *9 S 0.36819848218002 0.86819848218002 0.86819848218002 32.065 > 3 10 S 0.38180151781998 0.11819848218002 0.61819848218002 32.065 > 4 11 S 0.11819848218002 0.11819848218002 0.88180151781998 32.065 > 5 12 S 0.13180151781998 0.86819848218002 0.63180151781998 32.065 > 6 13 S 0.11819848218002 0.38180151781998 0.61819848218002 32.065 > 7 14 S 0.63180151781998 0.13180151781998 0.86819848218002 32.065 > 8 15 S 0.38180151781998 0.38180151781998 0.88180151781998 32.065 > 9 16 S 0.86819848218002 0.13180151781998 0.63180151781998 32.065 > 10 17 S 0.36819848218002 0.36819848218002 0.36819848218002 32.065 > 3 18 S 0.38180151781998 0.61819848218002 0.11819848218002 32.065 > 4 19 S 0.11819848218002 0.61819848218002 0.38180151781998 32.065 > 5 20 S 0.13180151781998 0.36819848218002 0.13180151781998 32.065 > 6 21 S 0.11819848218002 0.88180151781998 0.11819848218002 32.065 > 7 22 S 0.63180151781998 0.63180151781998 0.36819848218002 32.065 > 8 23 S 0.38180151781998 0.88180151781998 0.38180151781998 32.065 > 9 24 S 0.86819848218002 0.63180151781998 0.13180151781998 32.065 > 10 25 S 0.86819848218002 0.86819848218002 0.36819848218002 32.065 > 3 26 S 0.88180151781998 0.11819848218002 0.11819848218002 32.065 > 4 27 S 0.61819848218002 0.11819848218002 0.38180151781998 32.065 > 5 28 S 0.63180151781998 0.86819848218002 0.13180151781998 32.065 > 6 29 S 0.61819848218002 0.38180151781998 0.11819848218002 32.065 > 7 30 S 0.13180151781998 0.13180151781998 0.36819848218002 32.065 > 8 31 S 0.88180151781998 0.38180151781998 0.38180151781998 32.065 > 9 32 S 0.36819848218002 0.13180151781998 0.13180151781998 32.065 > 10 33 S 0.86819848218002 0.36819848218002 0.86819848218002 32.065 > 3 34 S 0.88180151781998 0.61819848218002 0.61819848218002 32.065 > 4 35 S 0.61819848218002 0.61819848218002 0.88180151781998 32.065 > 5 36 S 0.63180151781998 0.36819848218002 0.63180151781998 32.065 > 6 37 S 0.61819848218002 0.88180151781998 0.61819848218002 32.065 > 7 38 S 0.13180151781998 0.63180151781998 0.86819848218002 32.065 > 8 39 S 0.88180151781998 0.88180151781998 0.88180151781998 32.065 > 9 40 S 0.36819848218002 0.63180151781998 0.63180151781998 32.065 > 10 *41 Y 0.12500000000000 0.87500000000000 0.87500000000000 88.906 > 11 42 Y 0.37500000000000 0.87500000000000 0.62500000000000 88.906 > 12 43 Y 0.37500000000000 0.62500000000000 0.87500000000000 88.906 > 13 44 Y 0.12500000000000 0.62500000000000 0.62500000000000 88.906 > 14 45 Y 0.12500000000000 0.37500000000000 0.37500000000000 88.906 > 11 46 Y 0.37500000000000 0.37500000000000 0.12500000000000 88.906 > 12 47 Y 0.37500000000000 0.12500000000000 0.37500000000000 88.906 > 13 48 Y 0.12500000000000 0.12500000000000 0.12500000000000 88.906 > 14 49 Y 0.62500000000000 0.87500000000000 0.37500000000000 88.906 > 11 50 Y 0.87500000000000 0.87500000000000 0.12500000000000 88.906 > 12 51 Y 0.87500000000000 0.62500000000000 0.37500000000000 88.906 > 13 52 Y 0.62500000000000 0.62500000000000 0.12500000000000 88.906 > 14 53 Y 0.62500000000000 0.37500000000000 0.87500000000000 88.906 > 11 54 Y 0.87500000000000 0.37500000000000 0.62500000000000 88.906 > 12 55 Y 0.87500000000000 0.12500000000000 0.87500000000000 88.906 > 13 56 Y 0.62500000000000 0.12500000000000 0.62500000000000 88.906 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.132199450000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.132199450000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.132199450000000 Atomic positions (fractional): *1 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 1 2 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 2 3 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 1 4 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 2 5 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 1 6 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 2 7 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 1 8 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 2 *9 S 0.36819848218002 0.86819848218002 0.86819848218002 32.065 > 3 10 S 0.38180151781998 0.11819848218002 0.61819848218002 32.065 > 4 11 S 0.11819848218002 0.11819848218002 0.88180151781998 32.065 > 5 12 S 0.13180151781998 0.86819848218002 0.63180151781998 32.065 > 6 13 S 0.11819848218002 0.38180151781998 0.61819848218002 32.065 > 7 14 S 0.63180151781998 0.13180151781998 0.86819848218002 32.065 > 8 15 S 0.38180151781998 0.38180151781998 0.88180151781998 32.065 > 9 16 S 0.86819848218002 0.13180151781998 0.63180151781998 32.065 > 10 17 S 0.36819848218002 0.36819848218002 0.36819848218002 32.065 > 3 18 S 0.38180151781998 0.61819848218002 0.11819848218002 32.065 > 4 19 S 0.11819848218002 0.61819848218002 0.38180151781998 32.065 > 5 20 S 0.13180151781998 0.36819848218002 0.13180151781998 32.065 > 6 21 S 0.11819848218002 0.88180151781998 0.11819848218002 32.065 > 7 22 S 0.63180151781998 0.63180151781998 0.36819848218002 32.065 > 8 23 S 0.38180151781998 0.88180151781998 0.38180151781998 32.065 > 9 24 S 0.86819848218002 0.63180151781998 0.13180151781998 32.065 > 10 25 S 0.86819848218002 0.86819848218002 0.36819848218002 32.065 > 3 26 S 0.88180151781998 0.11819848218002 0.11819848218002 32.065 > 4 27 S 0.61819848218002 0.11819848218002 0.38180151781998 32.065 > 5 28 S 0.63180151781998 0.86819848218002 0.13180151781998 32.065 > 6 29 S 0.61819848218002 0.38180151781998 0.11819848218002 32.065 > 7 30 S 0.13180151781998 0.13180151781998 0.36819848218002 32.065 > 8 31 S 0.88180151781998 0.38180151781998 0.38180151781998 32.065 > 9 32 S 0.36819848218002 0.13180151781998 0.13180151781998 32.065 > 10 33 S 0.86819848218002 0.36819848218002 0.86819848218002 32.065 > 3 34 S 0.88180151781998 0.61819848218002 0.61819848218002 32.065 > 4 35 S 0.61819848218002 0.61819848218002 0.88180151781998 32.065 > 5 36 S 0.63180151781998 0.36819848218002 0.63180151781998 32.065 > 6 37 S 0.61819848218002 0.88180151781998 0.61819848218002 32.065 > 7 38 S 0.13180151781998 0.63180151781998 0.86819848218002 32.065 > 8 39 S 0.88180151781998 0.88180151781998 0.88180151781998 32.065 > 9 40 S 0.36819848218002 0.63180151781998 0.63180151781998 32.065 > 10 *41 Y 0.12500000000000 0.87500000000000 0.87500000000000 88.906 > 11 42 Y 0.37500000000000 0.87500000000000 0.62500000000000 88.906 > 12 43 Y 0.37500000000000 0.62500000000000 0.87500000000000 88.906 > 13 44 Y 0.12500000000000 0.62500000000000 0.62500000000000 88.906 > 14 45 Y 0.12500000000000 0.37500000000000 0.37500000000000 88.906 > 11 46 Y 0.37500000000000 0.37500000000000 0.12500000000000 88.906 > 12 47 Y 0.37500000000000 0.12500000000000 0.37500000000000 88.906 > 13 48 Y 0.12500000000000 0.12500000000000 0.12500000000000 88.906 > 14 49 Y 0.62500000000000 0.87500000000000 0.37500000000000 88.906 > 11 50 Y 0.87500000000000 0.87500000000000 0.12500000000000 88.906 > 12 51 Y 0.87500000000000 0.62500000000000 0.37500000000000 88.906 > 13 52 Y 0.62500000000000 0.62500000000000 0.12500000000000 88.906 > 14 53 Y 0.62500000000000 0.37500000000000 0.87500000000000 88.906 > 11 54 Y 0.87500000000000 0.37500000000000 0.62500000000000 88.906 > 12 55 Y 0.87500000000000 0.12500000000000 0.87500000000000 88.906 > 13 56 Y 0.62500000000000 0.12500000000000 0.62500000000000 88.906 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.4777672 0.0000000 0.0000000 0.0000000 6.4777672 0.0000000 0.0000000 0.0000000 6.4777672 -------------------------- Born effective charges -------------------------- 1 Cd 2.6183583 0.0000000 0.0000000 0.0000000 2.6183583 0.0000000 0.0000000 0.0000000 2.6183583 2 Cd 2.6183583 0.0000000 0.0000000 0.0000000 2.6183583 0.0000000 0.0000000 0.0000000 2.6183583 3 S -2.5240605 -0.2278466 -0.2278466 -0.2278466 -2.5240605 -0.2278466 -0.2278466 -0.2278466 -2.5240605 4 S -2.5240605 0.2278466 0.2278466 0.2278466 -2.5240605 -0.2278466 0.2278466 -0.2278466 -2.5240605 5 S -2.5240605 -0.2278466 0.2278466 -0.2278466 -2.5240605 0.2278466 0.2278466 0.2278466 -2.5240605 6 S -2.5240605 0.2278466 -0.2278466 0.2278466 -2.5240605 0.2278466 -0.2278466 0.2278466 -2.5240605 7 S -2.5240605 0.2278466 -0.2278466 0.2278466 -2.5240605 0.2278466 -0.2278466 0.2278466 -2.5240605 8 S -2.5240605 -0.2278466 0.2278466 -0.2278466 -2.5240605 0.2278466 0.2278466 0.2278466 -2.5240605 9 S -2.5240605 -0.2278466 -0.2278466 -0.2278466 -2.5240605 -0.2278466 -0.2278466 -0.2278466 -2.5240605 10 S -2.5240605 0.2278466 0.2278466 0.2278466 -2.5240605 -0.2278466 0.2278466 -0.2278466 -2.5240605 11 Y 3.7389419 -0.4107216 -0.4107216 -0.4107216 3.7389419 0.4107216 -0.4107216 0.4107216 3.7389419 12 Y 3.7389419 0.4107216 -0.4107216 0.4107216 3.7389419 -0.4107216 -0.4107216 -0.4107216 3.7389419 13 Y 3.7389419 -0.4107216 0.4107216 -0.4107216 3.7389419 -0.4107216 0.4107216 -0.4107216 3.7389419 14 Y 3.7389419 0.4107216 0.4107216 0.4107216 3.7389419 0.4107216 0.4107216 0.4107216 3.7389419 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 168/168 Permutation basis: 4641/4641 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 103 Number of blocks in projector: 103 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 47 Use standard eigh solver. Tree of FC basis block matrices: - (103, 98), data: False |-- (47, 44), data: True |-- (56, 54), data: True ----- Solver_atoms: 1 -- 56 / 56 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.017 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.019 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 168/168 Permutation basis: 4641/4641 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 103 Number of blocks in projector: 103 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 47 Use standard eigh solver. Tree of FC basis block matrices: - (103, 98), data: False |-- (47, 44), data: True |-- (56, 54), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) 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 09:27:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:27:21]------------------------- 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 5.566099725000000 5.566099725000000 b 5.566099725000000 0.000000000000000 5.566099725000000 c 5.566099725000000 5.566099725000000 0.000000000000000 Atomic positions (fractional): 1 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 2 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 3 S 0.36819848218002 0.36819848218002 0.36819848218002 32.065 4 S 0.35459544654005 0.88180151781998 0.88180151781998 32.065 5 S 0.88180151781998 0.88180151781998 0.35459544654005 32.065 6 S 0.36819848218002 0.89540455345995 0.36819848218002 32.065 7 S 0.88180151781998 0.35459544654005 0.88180151781998 32.065 8 S 0.36819848218002 0.36819848218002 0.89540455345995 32.065 9 S 0.88180151781998 0.88180151781998 0.88180151781998 32.065 10 S 0.89540455345995 0.36819848218002 0.36819848218002 32.065 11 Y 0.62500000000000 0.12500000000000 0.12500000000000 88.906 12 Y 0.12500000000000 0.12500000000000 0.62500000000000 88.906 13 Y 0.12500000000000 0.62500000000000 0.12500000000000 88.906 14 Y 0.12500000000000 0.12500000000000 0.12500000000000 88.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.132199450000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.132199450000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.132199450000000 Atomic positions (fractional): 1 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 1 2 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 2 3 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 1 4 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 2 5 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 1 6 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 2 7 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 1 8 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 2 9 S 0.36819848218002 0.86819848218002 0.86819848218002 32.065 > 9 10 S 0.38180151781998 0.11819848218002 0.61819848218002 32.065 > 10 11 S 0.11819848218002 0.11819848218002 0.88180151781998 32.065 > 11 12 S 0.13180151781998 0.86819848218002 0.63180151781998 32.065 > 12 13 S 0.11819848218002 0.38180151781998 0.61819848218002 32.065 > 13 14 S 0.63180151781998 0.13180151781998 0.86819848218002 32.065 > 14 15 S 0.38180151781998 0.38180151781998 0.88180151781998 32.065 > 15 16 S 0.86819848218002 0.13180151781998 0.63180151781998 32.065 > 16 17 S 0.36819848218002 0.36819848218002 0.36819848218002 32.065 > 9 18 S 0.38180151781998 0.61819848218002 0.11819848218002 32.065 > 10 19 S 0.11819848218002 0.61819848218002 0.38180151781998 32.065 > 11 20 S 0.13180151781998 0.36819848218002 0.13180151781998 32.065 > 12 21 S 0.11819848218002 0.88180151781998 0.11819848218002 32.065 > 13 22 S 0.63180151781998 0.63180151781998 0.36819848218002 32.065 > 14 23 S 0.38180151781998 0.88180151781998 0.38180151781998 32.065 > 15 24 S 0.86819848218002 0.63180151781998 0.13180151781998 32.065 > 16 25 S 0.86819848218002 0.86819848218002 0.36819848218002 32.065 > 9 26 S 0.88180151781998 0.11819848218002 0.11819848218002 32.065 > 10 27 S 0.61819848218002 0.11819848218002 0.38180151781998 32.065 > 11 28 S 0.63180151781998 0.86819848218002 0.13180151781998 32.065 > 12 29 S 0.61819848218002 0.38180151781998 0.11819848218002 32.065 > 13 30 S 0.13180151781998 0.13180151781998 0.36819848218002 32.065 > 14 31 S 0.88180151781998 0.38180151781998 0.38180151781998 32.065 > 15 32 S 0.36819848218002 0.13180151781998 0.13180151781998 32.065 > 16 33 S 0.86819848218002 0.36819848218002 0.86819848218002 32.065 > 9 34 S 0.88180151781998 0.61819848218002 0.61819848218002 32.065 > 10 35 S 0.61819848218002 0.61819848218002 0.88180151781998 32.065 > 11 36 S 0.63180151781998 0.36819848218002 0.63180151781998 32.065 > 12 37 S 0.61819848218002 0.88180151781998 0.61819848218002 32.065 > 13 38 S 0.13180151781998 0.63180151781998 0.86819848218002 32.065 > 14 39 S 0.88180151781998 0.88180151781998 0.88180151781998 32.065 > 15 40 S 0.36819848218002 0.63180151781998 0.63180151781998 32.065 > 16 41 Y 0.12500000000000 0.87500000000000 0.87500000000000 88.906 > 41 42 Y 0.37500000000000 0.87500000000000 0.62500000000000 88.906 > 42 43 Y 0.37500000000000 0.62500000000000 0.87500000000000 88.906 > 43 44 Y 0.12500000000000 0.62500000000000 0.62500000000000 88.906 > 44 45 Y 0.12500000000000 0.37500000000000 0.37500000000000 88.906 > 41 46 Y 0.37500000000000 0.37500000000000 0.12500000000000 88.906 > 42 47 Y 0.37500000000000 0.12500000000000 0.37500000000000 88.906 > 43 48 Y 0.12500000000000 0.12500000000000 0.12500000000000 88.906 > 44 49 Y 0.62500000000000 0.87500000000000 0.37500000000000 88.906 > 41 50 Y 0.87500000000000 0.87500000000000 0.12500000000000 88.906 > 42 51 Y 0.87500000000000 0.62500000000000 0.37500000000000 88.906 > 43 52 Y 0.62500000000000 0.62500000000000 0.12500000000000 88.906 > 44 53 Y 0.62500000000000 0.37500000000000 0.87500000000000 88.906 > 41 54 Y 0.87500000000000 0.37500000000000 0.62500000000000 88.906 > 42 55 Y 0.87500000000000 0.12500000000000 0.87500000000000 88.906 > 43 56 Y 0.62500000000000 0.12500000000000 0.62500000000000 88.906 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.4777672 0.0000000 0.0000000 0.0000000 6.4777672 0.0000000 0.0000000 0.0000000 6.4777672 -------------------------- Born effective charges -------------------------- 1 Cd 2.6183583 0.0000000 0.0000000 0.0000000 2.6183583 0.0000000 0.0000000 0.0000000 2.6183583 2 Cd 2.6183583 0.0000000 0.0000000 0.0000000 2.6183583 0.0000000 0.0000000 0.0000000 2.6183583 3 S -2.5240605 -0.2278466 -0.2278466 -0.2278466 -2.5240605 -0.2278466 -0.2278466 -0.2278466 -2.5240605 4 S -2.5240605 0.2278466 0.2278466 0.2278466 -2.5240605 -0.2278466 0.2278466 -0.2278466 -2.5240605 5 S -2.5240605 -0.2278466 0.2278466 -0.2278466 -2.5240605 0.2278466 0.2278466 0.2278466 -2.5240605 6 S -2.5240605 0.2278466 -0.2278466 0.2278466 -2.5240605 0.2278466 -0.2278466 0.2278466 -2.5240605 7 S -2.5240605 0.2278466 -0.2278466 0.2278466 -2.5240605 0.2278466 -0.2278466 0.2278466 -2.5240605 8 S -2.5240605 -0.2278466 0.2278466 -0.2278466 -2.5240605 0.2278466 0.2278466 0.2278466 -2.5240605 9 S -2.5240605 -0.2278466 -0.2278466 -0.2278466 -2.5240605 -0.2278466 -0.2278466 -0.2278466 -2.5240605 10 S -2.5240605 0.2278466 0.2278466 0.2278466 -2.5240605 -0.2278466 0.2278466 -0.2278466 -2.5240605 11 Y 3.7389419 -0.4107216 -0.4107216 -0.4107216 3.7389419 0.4107216 -0.4107216 0.4107216 3.7389419 12 Y 3.7389419 0.4107216 -0.4107216 0.4107216 3.7389419 -0.4107216 -0.4107216 -0.4107216 3.7389419 13 Y 3.7389419 -0.4107216 0.4107216 -0.4107216 3.7389419 -0.4107216 0.4107216 -0.4107216 3.7389419 14 Y 3.7389419 0.4107216 0.4107216 0.4107216 3.7389419 0.4107216 0.4107216 0.4107216 3.7389419 ---------------------------------------------------------------------------- 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[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (xzy) 0.00000001 (xzy) 0.00000001 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:27:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:27:24]------------------------- 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 5.566099725000000 5.566099725000000 b 5.566099725000000 0.000000000000000 5.566099725000000 c 5.566099725000000 5.566099725000000 0.000000000000000 Atomic positions (fractional): 1 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 2 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 3 S 0.36819848218002 0.36819848218002 0.36819848218002 32.065 4 S 0.35459544654005 0.88180151781998 0.88180151781998 32.065 5 S 0.88180151781998 0.88180151781998 0.35459544654005 32.065 6 S 0.36819848218002 0.89540455345995 0.36819848218002 32.065 7 S 0.88180151781998 0.35459544654005 0.88180151781998 32.065 8 S 0.36819848218002 0.36819848218002 0.89540455345995 32.065 9 S 0.88180151781998 0.88180151781998 0.88180151781998 32.065 10 S 0.89540455345995 0.36819848218002 0.36819848218002 32.065 11 Y 0.62500000000000 0.12500000000000 0.12500000000000 88.906 12 Y 0.12500000000000 0.12500000000000 0.62500000000000 88.906 13 Y 0.12500000000000 0.62500000000000 0.12500000000000 88.906 14 Y 0.12500000000000 0.12500000000000 0.12500000000000 88.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.132199450000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.132199450000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.132199450000000 Atomic positions (fractional): 1 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 1 2 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 2 3 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 1 4 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 2 5 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 1 6 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 2 7 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 1 8 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 2 9 S 0.36819848218002 0.86819848218002 0.86819848218002 32.065 > 9 10 S 0.38180151781998 0.11819848218002 0.61819848218002 32.065 > 10 11 S 0.11819848218002 0.11819848218002 0.88180151781998 32.065 > 11 12 S 0.13180151781998 0.86819848218002 0.63180151781998 32.065 > 12 13 S 0.11819848218002 0.38180151781998 0.61819848218002 32.065 > 13 14 S 0.63180151781998 0.13180151781998 0.86819848218002 32.065 > 14 15 S 0.38180151781998 0.38180151781998 0.88180151781998 32.065 > 15 16 S 0.86819848218002 0.13180151781998 0.63180151781998 32.065 > 16 17 S 0.36819848218002 0.36819848218002 0.36819848218002 32.065 > 9 18 S 0.38180151781998 0.61819848218002 0.11819848218002 32.065 > 10 19 S 0.11819848218002 0.61819848218002 0.38180151781998 32.065 > 11 20 S 0.13180151781998 0.36819848218002 0.13180151781998 32.065 > 12 21 S 0.11819848218002 0.88180151781998 0.11819848218002 32.065 > 13 22 S 0.63180151781998 0.63180151781998 0.36819848218002 32.065 > 14 23 S 0.38180151781998 0.88180151781998 0.38180151781998 32.065 > 15 24 S 0.86819848218002 0.63180151781998 0.13180151781998 32.065 > 16 25 S 0.86819848218002 0.86819848218002 0.36819848218002 32.065 > 9 26 S 0.88180151781998 0.11819848218002 0.11819848218002 32.065 > 10 27 S 0.61819848218002 0.11819848218002 0.38180151781998 32.065 > 11 28 S 0.63180151781998 0.86819848218002 0.13180151781998 32.065 > 12 29 S 0.61819848218002 0.38180151781998 0.11819848218002 32.065 > 13 30 S 0.13180151781998 0.13180151781998 0.36819848218002 32.065 > 14 31 S 0.88180151781998 0.38180151781998 0.38180151781998 32.065 > 15 32 S 0.36819848218002 0.13180151781998 0.13180151781998 32.065 > 16 33 S 0.86819848218002 0.36819848218002 0.86819848218002 32.065 > 9 34 S 0.88180151781998 0.61819848218002 0.61819848218002 32.065 > 10 35 S 0.61819848218002 0.61819848218002 0.88180151781998 32.065 > 11 36 S 0.63180151781998 0.36819848218002 0.63180151781998 32.065 > 12 37 S 0.61819848218002 0.88180151781998 0.61819848218002 32.065 > 13 38 S 0.13180151781998 0.63180151781998 0.86819848218002 32.065 > 14 39 S 0.88180151781998 0.88180151781998 0.88180151781998 32.065 > 15 40 S 0.36819848218002 0.63180151781998 0.63180151781998 32.065 > 16 41 Y 0.12500000000000 0.87500000000000 0.87500000000000 88.906 > 41 42 Y 0.37500000000000 0.87500000000000 0.62500000000000 88.906 > 42 43 Y 0.37500000000000 0.62500000000000 0.87500000000000 88.906 > 43 44 Y 0.12500000000000 0.62500000000000 0.62500000000000 88.906 > 44 45 Y 0.12500000000000 0.37500000000000 0.37500000000000 88.906 > 41 46 Y 0.37500000000000 0.37500000000000 0.12500000000000 88.906 > 42 47 Y 0.37500000000000 0.12500000000000 0.37500000000000 88.906 > 43 48 Y 0.12500000000000 0.12500000000000 0.12500000000000 88.906 > 44 49 Y 0.62500000000000 0.87500000000000 0.37500000000000 88.906 > 41 50 Y 0.87500000000000 0.87500000000000 0.12500000000000 88.906 > 42 51 Y 0.87500000000000 0.62500000000000 0.37500000000000 88.906 > 43 52 Y 0.62500000000000 0.62500000000000 0.12500000000000 88.906 > 44 53 Y 0.62500000000000 0.37500000000000 0.87500000000000 88.906 > 41 54 Y 0.87500000000000 0.37500000000000 0.62500000000000 88.906 > 42 55 Y 0.87500000000000 0.12500000000000 0.87500000000000 88.906 > 43 56 Y 0.62500000000000 0.12500000000000 0.62500000000000 88.906 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.4777672 0.0000000 0.0000000 0.0000000 6.4777672 0.0000000 0.0000000 0.0000000 6.4777672 -------------------------- Born effective charges -------------------------- 1 Cd 2.6183583 0.0000000 0.0000000 0.0000000 2.6183583 0.0000000 0.0000000 0.0000000 2.6183583 2 Cd 2.6183583 0.0000000 0.0000000 0.0000000 2.6183583 0.0000000 0.0000000 0.0000000 2.6183583 3 S -2.5240605 -0.2278466 -0.2278466 -0.2278466 -2.5240605 -0.2278466 -0.2278466 -0.2278466 -2.5240605 4 S -2.5240605 0.2278466 0.2278466 0.2278466 -2.5240605 -0.2278466 0.2278466 -0.2278466 -2.5240605 5 S -2.5240605 -0.2278466 0.2278466 -0.2278466 -2.5240605 0.2278466 0.2278466 0.2278466 -2.5240605 6 S -2.5240605 0.2278466 -0.2278466 0.2278466 -2.5240605 0.2278466 -0.2278466 0.2278466 -2.5240605 7 S -2.5240605 0.2278466 -0.2278466 0.2278466 -2.5240605 0.2278466 -0.2278466 0.2278466 -2.5240605 8 S -2.5240605 -0.2278466 0.2278466 -0.2278466 -2.5240605 0.2278466 0.2278466 0.2278466 -2.5240605 9 S -2.5240605 -0.2278466 -0.2278466 -0.2278466 -2.5240605 -0.2278466 -0.2278466 -0.2278466 -2.5240605 10 S -2.5240605 0.2278466 0.2278466 0.2278466 -2.5240605 -0.2278466 0.2278466 -0.2278466 -2.5240605 11 Y 3.7389419 -0.4107216 -0.4107216 -0.4107216 3.7389419 0.4107216 -0.4107216 0.4107216 3.7389419 12 Y 3.7389419 0.4107216 -0.4107216 0.4107216 3.7389419 -0.4107216 -0.4107216 -0.4107216 3.7389419 13 Y 3.7389419 -0.4107216 0.4107216 -0.4107216 3.7389419 -0.4107216 0.4107216 -0.4107216 3.7389419 14 Y 3.7389419 0.4107216 0.4107216 0.4107216 3.7389419 0.4107216 0.4107216 0.4107216 3.7389419 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xzy) 0.00000001 (xzy) 0.00000001 (xyz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- 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 ... [ 8 8 8 ] 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: 0.59, Number of G-points: 307, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/29) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 29 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.564 ( 0.000 0.000 -0.000) 0.000 1.564 ( 0.000 0.000 0.000) 0.000 1.564 ( -0.000 0.000 0.000) 0.000 2.400 ( -0.000 -0.000 0.000) 0.000 2.400 ( 0.000 0.000 0.000) 0.000 2.400 ( 0.000 0.000 0.000) 0.000 2.786 ( 0.000 -0.000 0.000) 0.000 2.786 ( -0.000 0.000 0.000) 0.000 2.786 ( -0.000 0.000 0.000) 0.000 3.252 ( -0.000 0.000 -0.000) 0.000 3.252 ( -0.000 -0.000 0.000) 0.000 5.520 ( 0.000 0.000 0.000) 0.000 5.520 ( -0.000 0.000 -0.000) 0.000 5.520 ( -0.000 0.000 -0.000) 0.000 5.990 ( 0.000 -0.000 0.000) 0.000 5.990 ( 0.000 0.000 -0.000) 0.000 5.990 ( 0.000 0.000 0.000) 0.000 6.053 ( 0.000 -0.000 0.000) 0.000 6.053 ( 0.000 -0.000 -0.000) 0.000 6.053 ( 0.000 0.000 -0.000) 0.000 6.141 ( 0.000 -0.000 0.000) 0.000 6.141 ( 0.000 0.000 0.000) 0.000 6.346 ( 0.000 0.000 -0.000) 0.000 6.346 ( 0.000 0.000 0.000) 0.000 6.346 ( 0.000 0.000 -0.000) 0.000 6.593 ( 0.000 0.000 -0.000) 0.000 7.074 ( 0.000 0.000 0.000) 0.000 7.074 ( 0.000 -0.000 0.000) 0.000 7.270 ( 0.000 0.000 -0.000) 0.000 7.270 ( 0.000 0.000 0.000) 0.000 7.270 ( 0.000 -0.000 -0.000) 0.000 8.523 ( 0.000 -0.000 -0.000) 0.000 8.523 ( -0.000 0.000 -0.000) 0.000 8.523 ( 0.000 -0.000 0.000) 0.000 8.657 ( 0.000 0.000 0.000) 0.000 8.657 ( 0.000 0.000 0.000) 0.000 8.657 ( 0.000 0.000 -0.000) 0.000 9.762 ( -0.000 0.000 -0.000) 0.000 9.998 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/29) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.420 ( -11.859 11.859 11.859) 20.541 0.420 ( -11.859 11.859 11.859) 20.541 0.997 ( -28.914 28.914 28.914) 50.081 1.568 ( -0.249 0.249 0.249) 0.432 1.626 ( -3.098 3.098 3.098) 5.366 1.626 ( -3.098 3.098 3.098) 5.366 2.423 ( -1.242 1.242 1.242) 2.151 2.423 ( -1.242 1.242 1.242) 2.151 2.450 ( 0.510 -0.510 -0.510) 0.884 2.710 ( 3.029 -3.029 -3.029) 5.246 2.710 ( 3.029 -3.029 -3.029) 5.246 2.791 ( -0.350 0.350 0.350) 0.607 3.365 ( -5.514 5.514 5.514) 9.550 3.365 ( -5.514 5.514 5.514) 9.550 5.419 ( 5.291 -5.291 -5.291) 9.164 5.419 ( 5.291 -5.291 -5.291) 9.164 5.493 ( 5.135 -5.135 -5.135) 8.895 5.948 ( 3.583 -3.583 -3.583) 6.207 5.948 ( 3.583 -3.583 -3.583) 6.207 6.010 ( -1.125 1.125 1.125) 1.949 6.069 ( -3.707 3.707 3.707) 6.420 6.069 ( -3.707 3.707 3.707) 6.420 6.238 ( -3.124 3.124 3.124) 5.411 6.238 ( -3.124 3.124 3.124) 5.411 6.353 ( -0.359 0.359 0.359) 0.621 6.378 ( -2.015 2.015 2.015) 3.490 6.378 ( -2.015 2.015 2.015) 3.490 6.429 ( 8.177 -8.177 -8.177) 14.162 7.058 ( 0.924 -0.924 -0.924) 1.600 7.058 ( 0.924 -0.924 -0.924) 1.600 7.304 ( -1.979 1.979 1.979) 3.427 7.304 ( -1.979 1.979 1.979) 3.427 7.395 ( -4.253 4.253 4.253) 7.367 7.404 ( -4.435 4.435 4.435) 7.681 8.508 ( 0.730 -0.730 -0.730) 1.265 8.508 ( 0.730 -0.730 -0.730) 1.265 8.652 ( 0.424 -0.424 -0.424) 0.734 8.652 ( 0.424 -0.424 -0.424) 0.734 8.713 ( -3.181 3.181 3.181) 5.510 9.729 ( 2.000 -2.000 -2.000) 3.464 9.930 ( 2.850 -2.850 -2.850) 4.937 10.116 ( -1.741 1.741 1.741) 3.016 ======================= Grid point 2 (3/29) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( -9.593 9.593 9.593) 16.616 0.784 ( -9.593 9.593 9.593) 16.616 1.579 ( -0.357 0.357 0.357) 0.618 1.709 ( -0.907 0.907 0.907) 1.571 1.709 ( -0.907 0.907 0.907) 1.571 1.892 ( -21.836 21.836 21.836) 37.821 2.462 ( -1.127 1.127 1.127) 1.952 2.462 ( -0.762 0.762 0.762) 1.319 2.462 ( -2.606 2.606 2.606) 4.513 2.678 ( -1.911 1.911 1.911) 3.310 2.678 ( -1.911 1.911 1.911) 3.310 2.822 ( -2.031 2.031 2.031) 3.519 3.563 ( -5.817 5.817 5.817) 10.075 3.563 ( -5.817 5.817 5.817) 10.075 5.202 ( 12.516 -12.516 -12.516) 21.678 5.204 ( 7.068 -7.068 -7.068) 12.242 5.204 ( 7.068 -7.068 -7.068) 12.242 5.849 ( 2.122 -2.122 -2.122) 3.676 5.849 ( 2.122 -2.122 -2.122) 3.676 6.058 ( -1.600 1.600 1.600) 2.772 6.147 ( 7.429 -7.429 -7.429) 12.867 6.190 ( -2.858 2.858 2.858) 4.949 6.190 ( -2.858 2.858 2.858) 4.949 6.318 ( -1.846 1.846 1.846) 3.198 6.318 ( -1.846 1.846 1.846) 3.198 6.368 ( -0.484 0.484 0.484) 0.839 6.480 ( -3.714 3.714 3.714) 6.433 6.480 ( -3.714 3.714 3.714) 6.433 7.013 ( 1.722 -1.722 -1.722) 2.982 7.013 ( 1.722 -1.722 -1.722) 2.982 7.399 ( -3.518 3.518 3.518) 6.093 7.399 ( -3.518 3.518 3.518) 6.093 7.489 ( -2.809 2.809 2.809) 4.866 7.649 ( -7.780 7.780 7.780) 13.476 8.485 ( 0.545 -0.545 -0.545) 0.944 8.485 ( 0.545 -0.545 -0.545) 0.944 8.620 ( 1.515 -1.515 -1.515) 2.624 8.620 ( 1.515 -1.515 -1.515) 2.624 8.856 ( -5.094 5.094 5.094) 8.822 9.624 ( 4.231 -4.231 -4.231) 7.329 9.833 ( 2.777 -2.777 -2.777) 4.810 10.166 ( -1.196 1.196 1.196) 2.072 ======================= Grid point 3 (4/29) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( -6.545 6.545 6.545) 11.337 1.059 ( -6.545 6.545 6.545) 11.337 1.590 ( -0.255 0.255 0.255) 0.441 1.672 ( 2.530 -2.530 -2.530) 4.382 1.672 ( 2.530 -2.530 -2.530) 4.382 2.212 ( -0.988 0.988 0.988) 1.711 2.480 ( -0.517 0.517 0.517) 0.895 2.480 ( -0.517 0.517 0.517) 0.895 2.703 ( -3.946 3.946 3.946) 6.834 2.799 ( -3.960 3.960 3.960) 6.859 2.799 ( -3.960 3.960 3.960) 6.859 3.138 ( -20.234 20.234 20.234) 35.047 3.738 ( -4.245 4.245 4.245) 7.353 3.738 ( -4.245 4.245 4.245) 7.353 4.654 ( 19.448 -19.448 -19.448) 33.684 4.974 ( 5.949 -5.949 -5.949) 10.304 4.974 ( 5.949 -5.949 -5.949) 10.304 5.806 ( 0.557 -0.557 -0.557) 0.965 5.806 ( 0.557 -0.557 -0.557) 0.965 5.963 ( 3.445 -3.445 -3.445) 5.966 6.107 ( -1.144 1.144 1.144) 1.982 6.245 ( -0.607 0.607 0.607) 1.051 6.245 ( -0.607 0.607 0.607) 1.051 6.374 ( -1.358 1.358 1.358) 2.352 6.374 ( -1.358 1.358 1.358) 2.352 6.382 ( -0.320 0.320 0.320) 0.554 6.606 ( -3.453 3.453 3.453) 5.981 6.606 ( -3.453 3.453 3.453) 5.981 6.947 ( 2.082 -2.082 -2.082) 3.607 6.947 ( 2.082 -2.082 -2.082) 3.607 7.521 ( -3.219 3.219 3.219) 5.576 7.521 ( -3.219 3.219 3.219) 5.576 7.570 ( -1.819 1.819 1.819) 3.150 7.886 ( -5.648 5.648 5.648) 9.783 8.476 ( -0.060 0.060 0.060) 0.104 8.476 ( -0.060 0.060 0.060) 0.104 8.556 ( 2.029 -2.029 -2.029) 3.514 8.556 ( 2.029 -2.029 -2.029) 3.514 9.043 ( -5.885 5.885 5.885) 10.193 9.452 ( 5.762 -5.762 -5.762) 9.979 9.751 ( 1.908 -1.908 -1.908) 3.305 10.196 ( -0.581 0.581 0.581) 1.006 ======================= Grid point 4 (5/29) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( -0.000 0.000 0.000) 0.000 1.185 ( -0.000 0.000 0.000) 0.000 1.595 ( -0.000 0.000 0.000) 0.000 1.609 ( -0.000 0.000 0.000) 0.000 1.609 ( -0.000 0.000 0.000) 0.000 2.214 ( -0.000 0.000 0.000) 0.000 2.491 ( -0.000 0.000 0.000) 0.000 2.491 ( -0.000 0.000 0.000) 0.000 2.748 ( -0.000 0.000 0.000) 0.000 2.875 ( -0.000 0.000 0.000) 0.000 2.875 ( -0.000 0.000 0.000) 0.000 3.818 ( -0.000 0.000 0.000) 0.000 3.818 ( -0.000 0.000 0.000) 0.000 3.832 ( 0.000 -0.000 -0.000) 0.000 4.004 ( -0.000 0.000 0.000) 0.000 4.860 ( -0.000 0.000 0.000) 0.000 4.860 ( -0.000 0.000 0.000) 0.000 5.799 ( -0.000 0.000 0.000) 0.000 5.799 ( -0.000 0.000 0.000) 0.000 5.907 ( -0.000 0.000 0.000) 0.000 6.128 ( -0.000 0.000 0.000) 0.000 6.252 ( -0.000 0.000 0.000) 0.000 6.252 ( -0.000 0.000 0.000) 0.000 6.388 ( -0.000 0.000 0.000) 0.000 6.398 ( -0.000 0.000 0.000) 0.000 6.398 ( -0.000 0.000 0.000) 0.000 6.677 ( -0.000 0.000 0.000) 0.000 6.677 ( -0.000 0.000 0.000) 0.000 6.900 ( -0.000 0.000 0.000) 0.000 6.900 ( -0.000 0.000 0.000) 0.000 7.581 ( -0.000 0.000 0.000) 0.000 7.581 ( -0.000 0.000 0.000) 0.000 7.602 ( -0.000 0.000 0.000) 0.000 7.989 ( -0.000 0.000 0.000) 0.000 8.487 ( 0.000 -0.000 -0.000) 0.000 8.487 ( 0.000 -0.000 -0.000) 0.000 8.508 ( -0.000 0.000 0.000) 0.000 8.508 ( -0.000 0.000 0.000) 0.000 9.236 ( -0.000 0.000 0.000) 0.000 9.260 ( 0.000 -0.000 -0.000) 0.000 9.717 ( -0.000 0.000 0.000) 0.000 10.206 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/29) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.543 ( -0.000 0.000 22.647) 22.647 0.543 ( -0.000 0.000 22.647) 22.647 1.089 ( -0.000 0.000 47.108) 47.108 1.602 ( -0.000 0.000 3.140) 3.140 1.602 ( -0.000 0.000 3.140) 3.140 1.677 ( -0.000 0.000 9.535) 9.535 2.420 ( -0.000 0.000 1.716) 1.716 2.420 ( -0.000 0.000 1.716) 1.716 2.490 ( -0.000 0.000 2.652) 2.652 2.531 ( 0.000 -0.000 -14.837) 14.837 2.840 ( -0.000 0.000 4.983) 4.983 2.840 ( -0.000 0.000 4.983) 4.983 3.211 ( 0.000 -0.000 -3.623) 3.623 3.495 ( -0.000 0.000 14.120) 14.120 5.368 ( 0.000 -0.000 -11.995) 11.995 5.368 ( 0.000 -0.000 -11.995) 11.995 5.478 ( 0.000 -0.000 -8.011) 8.011 5.992 ( -0.000 0.000 0.185) 0.185 6.075 ( -0.000 0.000 3.356) 3.356 6.075 ( -0.000 0.000 3.356) 3.356 6.107 ( -0.000 0.000 6.942) 6.942 6.107 ( -0.000 0.000 6.942) 6.942 6.124 ( 0.000 -0.000 -1.262) 1.262 6.192 ( -0.000 0.000 4.249) 4.249 6.362 ( -0.000 0.000 1.500) 1.500 6.362 ( -0.000 0.000 1.500) 1.500 6.377 ( 0.000 -0.000 -16.302) 16.302 6.398 ( -0.000 0.000 4.191) 4.191 7.046 ( 0.000 -0.000 -2.483) 2.483 7.060 ( 0.000 -0.000 -1.261) 1.261 7.315 ( -0.000 0.000 3.983) 3.983 7.315 ( -0.000 0.000 3.983) 3.983 7.423 ( -0.000 0.000 5.536) 5.536 7.432 ( -0.000 0.000 11.450) 11.450 8.485 ( 0.000 -0.000 -2.528) 2.528 8.485 ( 0.000 -0.000 -2.528) 2.528 8.668 ( -0.000 0.000 0.149) 0.149 8.668 ( -0.000 0.000 0.149) 0.149 8.737 ( -0.000 0.000 6.938) 6.938 9.721 ( 0.000 -0.000 -3.492) 3.492 9.903 ( 0.000 -0.000 -6.365) 6.365 10.094 ( -0.000 0.000 0.200) 0.200 ======================= Grid point 11 (7/29) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( -3.510 3.510 18.153) 18.820 0.827 ( -3.063 3.063 21.145) 21.584 1.622 ( 1.322 -1.322 3.630) 4.083 1.630 ( -3.296 3.296 6.558) 8.046 1.799 ( 0.736 -0.736 9.887) 9.941 1.809 ( -12.401 12.401 30.531) 35.209 2.399 ( -1.670 1.670 -9.152) 9.452 2.451 ( -0.608 0.608 1.547) 1.770 2.471 ( -3.040 3.040 0.504) 4.329 2.516 ( 0.290 -0.290 5.201) 5.217 2.822 ( 4.594 -4.594 6.921) 9.493 2.916 ( 0.237 -0.237 8.496) 8.503 3.313 ( -10.068 10.068 -2.343) 14.430 3.663 ( -1.711 1.711 11.416) 11.670 5.166 ( 4.217 -4.217 -16.221) 17.282 5.180 ( 2.845 -2.845 -14.335) 14.889 5.319 ( 5.177 -5.177 -9.684) 12.140 5.945 ( 8.452 -8.452 4.048) 12.620 5.985 ( 5.101 -5.101 1.558) 7.381 6.020 ( -1.690 1.690 0.221) 2.401 6.127 ( 3.181 -3.181 -14.911) 15.575 6.200 ( -1.112 1.112 4.401) 4.673 6.221 ( -1.144 1.144 6.243) 6.450 6.228 ( -4.233 4.233 2.988) 6.690 6.354 ( -2.263 2.263 4.747) 5.725 6.381 ( 0.231 -0.231 2.219) 2.243 6.402 ( -3.803 3.803 1.275) 5.528 6.472 ( -1.712 1.712 5.114) 5.659 7.004 ( 0.667 -0.667 -3.650) 3.770 7.030 ( 1.054 -1.054 -1.968) 2.468 7.390 ( -1.700 1.700 5.627) 6.119 7.392 ( -1.857 1.857 5.754) 6.325 7.508 ( -0.779 0.779 7.180) 7.264 7.613 ( -4.161 4.161 10.818) 12.315 8.461 ( -0.286 0.286 -2.006) 2.047 8.486 ( -1.611 1.611 -2.199) 3.166 8.619 ( 2.471 -2.471 -0.651) 3.555 8.647 ( 1.304 -1.304 -1.531) 2.397 8.861 ( -2.184 2.184 8.763) 9.291 9.652 ( 2.250 -2.250 -4.551) 5.553 9.819 ( 0.679 -0.679 -6.407) 6.479 10.111 ( -2.165 2.165 -2.480) 3.940 ======================= Grid point 12 (8/29) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.079 ( -3.078 3.078 13.022) 13.731 1.121 ( -2.039 2.039 19.759) 19.969 1.625 ( 1.557 -1.557 2.327) 3.204 1.675 ( 0.654 -0.654 0.153) 0.938 1.817 ( 5.872 -5.872 6.700) 10.670 2.197 ( -1.493 1.493 3.572) 4.149 2.403 ( -4.427 4.427 -5.021) 8.026 2.470 ( -0.375 0.375 0.654) 0.842 2.593 ( -4.749 4.749 0.854) 6.771 2.750 ( -8.118 8.118 18.007) 21.355 2.848 ( 0.143 -0.143 5.052) 5.056 3.073 ( -6.139 6.139 18.133) 20.104 3.551 ( -10.237 10.237 2.966) 14.778 3.804 ( -1.193 1.193 6.610) 6.822 4.783 ( 11.953 -11.953 -20.666) 26.699 4.948 ( 2.790 -2.790 -14.152) 14.692 5.061 ( 7.514 -7.514 -8.010) 13.308 5.818 ( 3.263 -3.263 -3.087) 5.551 5.900 ( 4.028 -4.028 1.490) 5.888 5.952 ( 1.663 -1.663 -4.180) 4.796 6.065 ( -2.126 2.126 -0.390) 3.032 6.250 ( -0.677 0.677 1.572) 1.841 6.300 ( 0.695 -0.695 5.372) 5.462 6.348 ( -2.255 2.255 4.444) 5.469 6.394 ( 0.362 -0.362 2.526) 2.577 6.400 ( 0.512 -0.512 2.496) 2.599 6.546 ( -5.017 5.017 2.739) 7.605 6.575 ( -2.514 2.514 4.336) 5.607 6.937 ( 1.020 -1.020 -4.517) 4.741 6.971 ( 1.816 -1.816 -2.642) 3.684 7.505 ( -2.354 2.354 5.944) 6.813 7.512 ( -2.351 2.351 6.026) 6.882 7.598 ( 0.000 -0.000 6.467) 6.467 7.828 ( -5.175 5.175 7.074) 10.178 8.456 ( -0.759 0.759 -0.985) 1.457 8.490 ( -0.326 0.326 -0.898) 1.010 8.562 ( 1.538 -1.538 -1.337) 2.553 8.580 ( 2.096 -2.096 -3.017) 4.230 9.025 ( -3.267 3.267 9.372) 10.449 9.516 ( 4.921 -4.921 -4.978) 8.556 9.740 ( 0.474 -0.474 -4.998) 5.042 10.127 ( -2.878 2.878 -4.792) 6.287 ======================= Grid point 13 (9/29) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.233 ( 0.378 -0.378 6.892) 6.912 1.327 ( 3.044 -3.044 16.238) 16.799 1.597 ( 1.666 -1.666 -0.385) 2.388 1.649 ( 1.523 -1.523 3.113) 3.786 1.738 ( 6.270 -6.270 6.708) 11.119 2.205 ( -0.127 0.127 -1.085) 1.099 2.424 ( -2.175 2.175 -4.863) 5.754 2.490 ( -0.399 0.399 0.881) 1.046 2.708 ( -4.995 4.995 -1.999) 7.341 2.863 ( 0.442 -0.442 -3.074) 3.136 2.926 ( 1.891 -1.891 9.696) 10.058 3.675 ( -18.713 18.713 22.946) 35.027 3.799 ( -5.226 5.226 7.429) 10.479 3.828 ( 1.960 -1.960 -2.821) 3.955 4.194 ( 18.826 -18.826 -17.921) 32.093 4.784 ( -1.589 1.589 -9.943) 10.194 4.868 ( 2.579 -2.579 -3.527) 5.074 5.752 ( -2.547 2.547 -6.643) 7.556 5.831 ( 2.813 -2.813 -0.342) 3.993 5.933 ( 1.418 -1.418 5.346) 5.710 6.098 ( -1.309 1.309 -0.904) 2.060 6.276 ( -0.128 0.128 1.681) 1.690 6.310 ( 2.635 -2.635 3.839) 5.350 6.404 ( 0.384 -0.384 0.198) 0.578 6.411 ( 0.924 -0.924 2.317) 2.660 6.417 ( 0.127 -0.127 3.393) 3.397 6.651 ( -1.962 1.962 -0.173) 2.780 6.668 ( -1.662 1.662 2.287) 3.279 6.878 ( -0.473 0.473 -2.848) 2.926 6.901 ( 1.223 -1.223 -2.514) 3.052 7.600 ( -0.048 0.048 3.242) 3.243 7.605 ( -0.538 0.538 4.650) 4.712 7.637 ( 1.635 -1.635 3.348) 4.069 7.963 ( -2.165 2.165 0.723) 3.145 8.471 ( -1.037 1.037 -0.467) 1.540 8.492 ( -0.615 0.615 -0.013) 0.870 8.508 ( 0.956 -0.956 -2.099) 2.497 8.523 ( 1.449 -1.449 0.444) 2.097 9.212 ( -4.193 4.193 8.767) 10.584 9.333 ( 6.395 -6.395 -4.347) 10.034 9.694 ( -0.524 0.524 -2.933) 3.025 10.134 ( -3.117 3.117 -5.859) 7.332 ======================= Grid point 14 (10/29) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( 7.670 -7.670 -1.132) 10.906 1.301 ( 10.739 -10.739 8.785) 17.545 1.589 ( -0.813 0.813 0.734) 1.364 1.707 ( 3.301 -3.301 6.019) 7.617 1.727 ( -0.842 0.842 9.056) 9.134 2.202 ( -0.742 0.742 -1.326) 1.691 2.399 ( -1.887 1.887 -7.170) 7.651 2.499 ( 0.577 -0.577 1.080) 1.354 2.729 ( 0.736 -0.736 -3.341) 3.499 2.757 ( 2.427 -2.427 -8.727) 9.377 2.957 ( 5.166 -5.166 7.583) 10.529 3.446 ( 21.296 -21.296 -14.895) 33.599 3.687 ( 5.423 -5.423 -10.203) 12.764 3.890 ( 3.532 -3.532 4.776) 6.911 4.399 ( -19.559 19.559 16.096) 32.003 4.840 ( -8.734 8.734 -1.455) 12.438 4.896 ( -4.993 4.993 3.122) 7.721 5.770 ( 1.110 -1.110 -1.924) 2.482 5.787 ( -5.821 5.821 -3.616) 8.991 5.982 ( 1.641 -1.641 8.906) 9.203 6.100 ( 0.087 -0.087 -1.350) 1.356 6.283 ( 2.726 -2.726 2.309) 4.494 6.293 ( 0.585 -0.585 1.942) 2.111 6.372 ( 1.248 -1.248 -2.800) 3.310 6.408 ( 1.383 -1.383 1.827) 2.677 6.421 ( 1.877 -1.877 1.677) 3.140 6.612 ( 1.886 -1.886 -4.805) 5.496 6.656 ( 3.015 -3.015 -1.565) 4.542 6.900 ( -2.390 2.390 -0.024) 3.380 6.915 ( -2.821 2.821 0.913) 4.093 7.573 ( 3.457 -3.457 -0.627) 4.930 7.582 ( 3.868 -3.868 -0.214) 5.475 7.632 ( 2.626 -2.626 2.934) 4.733 7.927 ( 3.022 -3.022 -4.723) 6.370 8.471 ( -0.471 0.471 -0.773) 1.021 8.501 ( 1.338 -1.338 1.246) 2.266 8.522 ( -1.897 1.897 0.722) 2.779 8.529 ( -1.865 1.865 1.165) 2.884 9.139 ( 6.747 -6.747 -3.300) 10.096 9.406 ( -4.552 4.552 7.632) 9.985 9.704 ( -2.438 2.438 -1.343) 3.700 10.137 ( -2.670 2.670 -5.263) 6.478 ======================= Grid point 15 (11/29) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( 10.955 -10.955 -3.532) 15.890 1.092 ( 14.403 -14.403 5.046) 20.985 1.611 ( 0.128 -0.128 1.228) 1.241 1.695 ( 2.104 -2.104 1.049) 3.155 1.793 ( 2.848 -2.848 3.158) 5.118 2.145 ( 9.054 -9.054 -2.692) 13.084 2.374 ( -4.130 4.130 -6.378) 8.649 2.496 ( 0.980 -0.980 2.047) 2.472 2.603 ( 1.948 -1.948 -7.689) 8.168 2.616 ( 8.510 -8.510 -1.530) 12.132 2.674 ( 10.746 -10.746 -7.492) 16.943 3.099 ( 9.550 -9.550 11.738) 17.894 3.448 ( 2.397 -2.397 -14.405) 14.798 3.786 ( 8.034 -8.034 1.684) 11.485 4.916 ( -15.923 15.923 3.456) 22.782 5.074 ( -10.124 10.124 2.274) 14.497 5.128 ( -9.306 9.306 6.977) 14.896 5.754 ( -1.702 1.702 -1.537) 2.856 5.936 ( -7.580 7.580 2.949) 11.118 6.057 ( 0.371 -0.371 9.029) 9.045 6.068 ( 1.213 -1.213 -1.300) 2.153 6.236 ( 2.965 -2.965 0.357) 4.208 6.275 ( 3.096 -3.096 1.087) 4.511 6.282 ( 1.853 -1.853 -6.919) 7.398 6.379 ( 2.106 -2.106 0.244) 2.989 6.395 ( 1.506 -1.506 1.228) 2.459 6.506 ( 2.659 -2.659 -3.717) 5.287 6.540 ( 4.721 -4.721 -2.280) 7.055 6.968 ( -2.838 2.838 0.436) 4.037 6.988 ( -2.418 2.418 0.966) 3.553 7.461 ( 4.607 -4.607 -1.503) 6.687 7.470 ( 4.809 -4.809 -1.241) 6.914 7.569 ( 4.756 -4.756 1.246) 6.841 7.751 ( 7.003 -7.003 -4.910) 11.054 8.485 ( -0.800 0.800 0.315) 1.174 8.493 ( 0.731 -0.731 1.585) 1.892 8.578 ( -2.171 2.171 0.380) 3.093 8.583 ( -2.148 2.148 -0.403) 3.064 8.962 ( 6.549 -6.549 -1.290) 9.352 9.575 ( -4.164 4.164 4.479) 7.398 9.766 ( -3.926 3.926 -0.655) 5.591 10.135 ( -1.363 1.363 -3.137) 3.682 ======================= Grid point 16 (12/29) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.626 ( 12.891 -12.891 -0.000) 18.231 0.773 ( 16.379 -16.379 -0.000) 23.164 1.526 ( 26.344 -26.344 -0.000) 37.256 1.613 ( 1.000 -1.000 -0.000) 1.414 1.629 ( 2.750 -2.750 -0.000) 3.889 1.773 ( 10.130 -10.130 -0.000) 14.326 2.425 ( -0.649 0.649 0.000) 0.918 2.467 ( 1.617 -1.617 -0.000) 2.286 2.469 ( 2.721 -2.721 -0.000) 3.848 2.575 ( -3.871 3.871 0.000) 5.475 2.606 ( -3.848 3.848 0.000) 5.442 2.976 ( 8.671 -8.671 -0.000) 12.263 3.322 ( 1.073 -1.073 -0.000) 1.518 3.591 ( 9.780 -9.780 -0.000) 13.831 5.231 ( -11.375 11.375 0.000) 16.087 5.300 ( -8.218 8.218 0.000) 11.622 5.378 ( -8.177 8.177 0.000) 11.564 5.818 ( -4.607 4.607 0.000) 6.515 6.028 ( 1.434 -1.434 -0.000) 2.028 6.099 ( 1.356 -1.356 -0.000) 1.918 6.144 ( 3.387 -3.387 -0.000) 4.791 6.145 ( 0.413 -0.413 -0.000) 0.584 6.176 ( 5.592 -5.592 -0.000) 7.908 6.242 ( -9.523 9.523 0.000) 13.468 6.337 ( 2.348 -2.348 -0.000) 3.320 6.374 ( 1.134 -1.134 -0.000) 1.604 6.416 ( 4.308 -4.308 -0.000) 6.093 6.424 ( 2.677 -2.677 -0.000) 3.785 7.026 ( -2.055 2.055 0.000) 2.907 7.039 ( -1.581 1.581 0.000) 2.235 7.357 ( 3.652 -3.652 -0.000) 5.165 7.361 ( 3.961 -3.961 -0.000) 5.602 7.467 ( 4.400 -4.400 -0.000) 6.222 7.541 ( 8.469 -8.469 -0.000) 11.977 8.496 ( -0.009 0.009 0.000) 0.013 8.506 ( -0.721 0.721 0.000) 1.020 8.617 ( -1.591 1.591 0.000) 2.250 8.621 ( -1.541 1.541 0.000) 2.180 8.820 ( 5.602 -5.602 -0.000) 7.923 9.683 ( -3.208 3.208 0.000) 4.537 9.858 ( -4.231 4.231 0.000) 5.984 10.127 ( 0.454 -0.454 -0.000) 0.642 ======================= Grid point 19 (13/29) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( -0.000 0.000 17.583) 17.583 0.996 ( -0.000 0.000 17.583) 17.583 1.676 ( -0.000 0.000 2.493) 2.493 1.676 ( -0.000 0.000 2.493) 2.493 1.956 ( -0.000 0.000 14.486) 14.486 2.064 ( -0.000 0.000 36.974) 36.974 2.279 ( 0.000 -0.000 -6.128) 6.128 2.467 ( -0.000 0.000 1.992) 1.992 2.467 ( -0.000 0.000 1.992) 1.992 2.590 ( -0.000 0.000 7.866) 7.866 3.034 ( -0.000 0.000 12.947) 12.947 3.034 ( -0.000 0.000 12.947) 12.947 3.089 ( 0.000 -0.000 -7.170) 7.170 3.749 ( -0.000 0.000 7.526) 7.526 5.024 ( 0.000 -0.000 -18.208) 18.208 5.024 ( 0.000 -0.000 -18.208) 18.208 5.256 ( 0.000 -0.000 -10.642) 10.642 5.949 ( 0.000 -0.000 -20.842) 20.842 5.999 ( -0.000 0.000 0.498) 0.498 6.094 ( 0.000 -0.000 -1.328) 1.328 6.134 ( -0.000 0.000 2.060) 2.060 6.134 ( -0.000 0.000 2.060) 2.060 6.290 ( -0.000 0.000 7.755) 7.755 6.290 ( -0.000 0.000 7.755) 7.755 6.317 ( -0.000 0.000 6.609) 6.609 6.420 ( -0.000 0.000 3.835) 3.835 6.420 ( -0.000 0.000 3.835) 3.835 6.518 ( -0.000 0.000 6.250) 6.250 6.963 ( 0.000 -0.000 -4.891) 4.891 7.015 ( 0.000 -0.000 -2.796) 2.796 7.446 ( -0.000 0.000 7.472) 7.472 7.446 ( -0.000 0.000 7.472) 7.472 7.593 ( -0.000 0.000 9.129) 9.129 7.701 ( -0.000 0.000 11.514) 11.514 8.435 ( 0.000 -0.000 -1.716) 1.716 8.435 ( 0.000 -0.000 -1.716) 1.716 8.636 ( 0.000 -0.000 -3.184) 3.184 8.636 ( 0.000 -0.000 -3.184) 3.184 8.951 ( -0.000 0.000 11.707) 11.707 9.619 ( 0.000 -0.000 -5.063) 5.063 9.742 ( 0.000 -0.000 -7.662) 7.662 10.048 ( 0.000 -0.000 -4.574) 4.574 ======================= Grid point 20 (14/29) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.191 ( -0.991 0.991 14.149) 14.218 1.257 ( -5.428 5.428 16.435) 18.139 1.678 ( 1.246 -1.246 0.585) 1.857 1.700 ( -0.285 0.285 2.106) 2.144 2.065 ( 5.213 -5.213 13.216) 15.133 2.250 ( -0.101 0.101 -0.165) 0.218 2.302 ( 2.540 -2.540 5.799) 6.821 2.480 ( 0.270 -0.270 1.016) 1.085 2.547 ( -2.398 2.398 1.570) 3.736 2.825 ( -6.328 6.328 25.300) 26.836 2.916 ( 3.672 -3.672 -2.122) 5.609 3.205 ( -0.647 0.647 17.858) 17.881 3.375 ( -10.960 10.960 11.191) 19.117 3.826 ( -1.353 1.353 2.530) 3.172 4.745 ( 5.439 -5.439 -20.461) 21.859 4.796 ( 0.845 -0.845 -19.483) 19.519 5.101 ( 3.995 -3.995 -8.307) 10.047 5.703 ( 0.419 -0.419 -19.469) 19.478 5.997 ( 2.891 -2.891 -0.215) 4.095 6.035 ( 0.055 -0.055 0.841) 0.845 6.083 ( 4.926 -4.926 5.583) 8.928 6.208 ( -2.921 2.921 -0.135) 4.132 6.353 ( -0.283 0.283 3.599) 3.622 6.377 ( -0.994 0.994 5.479) 5.657 6.455 ( 1.218 -1.218 4.546) 4.862 6.461 ( 0.850 -0.850 5.046) 5.187 6.475 ( -4.496 4.496 5.453) 8.376 6.598 ( -0.668 0.668 5.980) 6.054 6.895 ( 0.538 -0.538 -5.923) 5.972 6.968 ( 0.995 -0.995 -3.626) 3.890 7.548 ( -1.013 1.013 8.033) 8.159 7.551 ( -1.202 1.202 7.853) 8.035 7.696 ( 0.504 -0.504 8.862) 8.891 7.835 ( -1.640 1.640 8.096) 8.422 8.426 ( -0.664 0.664 -1.241) 1.556 8.441 ( -1.681 1.681 -1.628) 2.881 8.577 ( 1.273 -1.273 -4.334) 4.693 8.578 ( 1.073 -1.073 -3.095) 3.447 9.102 ( -0.985 0.985 12.290) 12.369 9.547 ( 2.159 -2.159 -4.106) 5.116 9.664 ( -0.840 0.840 -7.014) 7.114 9.999 ( -1.679 1.679 -7.581) 7.944 ======================= Grid point 21 (15/29) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( 0.399 -0.399 9.557) 9.573 1.557 ( -3.400 3.400 17.107) 17.770 1.635 ( 2.015 -2.015 -1.309) 3.136 1.723 ( 1.522 -1.522 3.549) 4.150 2.014 ( 9.473 -9.473 9.164) 16.231 2.216 ( 2.936 -2.936 -0.504) 4.183 2.315 ( -2.703 2.703 -1.937) 4.285 2.500 ( -0.332 0.332 2.697) 2.738 2.573 ( -2.542 2.542 -3.814) 5.241 2.825 ( 0.981 -0.981 -6.534) 6.680 3.131 ( 2.238 -2.238 17.107) 17.397 3.585 ( -11.609 11.609 22.526) 27.874 3.762 ( -8.963 8.963 15.117) 19.728 3.825 ( 1.227 -1.227 -4.991) 5.284 4.342 ( 10.738 -10.738 -17.030) 22.818 4.584 ( -1.786 1.786 -17.936) 18.112 4.914 ( 5.524 -5.524 -3.803) 8.688 5.545 ( -4.098 4.098 -14.782) 15.877 5.906 ( 4.109 -4.109 -0.551) 5.837 6.066 ( -1.275 1.275 0.450) 1.859 6.078 ( 2.845 -2.845 8.989) 9.848 6.257 ( -1.888 1.888 -0.230) 2.679 6.376 ( 0.161 -0.161 -0.209) 0.309 6.445 ( -0.538 0.538 2.845) 2.945 6.455 ( 2.894 -2.894 3.710) 5.525 6.493 ( 1.441 -1.441 5.033) 5.430 6.607 ( -2.514 2.514 2.336) 4.254 6.675 ( -0.744 0.744 4.608) 4.727 6.822 ( -0.416 0.416 -5.155) 5.189 6.894 ( 1.411 -1.411 -4.152) 4.606 7.648 ( -0.100 0.100 5.417) 5.418 7.658 ( -0.773 0.773 7.148) 7.231 7.742 ( 2.888 -2.888 5.466) 6.824 7.931 ( -1.434 1.434 1.533) 2.542 8.434 ( -1.187 1.187 -1.483) 2.239 8.464 ( -1.564 1.564 -0.546) 2.278 8.503 ( 1.058 -1.058 -2.833) 3.204 8.541 ( 0.108 -0.108 -1.284) 1.293 9.260 ( -1.288 1.288 10.424) 10.582 9.428 ( 4.849 -4.849 -1.692) 7.064 9.629 ( -1.480 1.480 -4.472) 4.938 9.962 ( -3.870 3.870 -9.375) 10.855 ======================= Grid point 22 (16/29) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.341 ( 6.169 -6.169 2.413) 9.052 1.591 ( 0.412 -0.412 0.023) 0.584 1.646 ( 9.065 -9.065 8.302) 15.274 1.808 ( -2.280 2.280 9.845) 10.360 1.899 ( 7.376 -7.376 5.304) 11.703 2.152 ( -0.353 0.353 -4.371) 4.400 2.312 ( 0.479 -0.479 -3.454) 3.519 2.540 ( 0.622 -0.622 4.321) 4.410 2.625 ( -5.464 5.464 -3.914) 8.663 2.707 ( 1.718 -1.718 -8.705) 9.038 3.212 ( 5.753 -5.753 15.275) 17.307 3.580 ( 7.830 -7.830 -16.450) 19.830 3.855 ( 13.040 -13.040 -3.373) 18.747 4.012 ( 1.000 -1.000 8.561) 8.677 4.181 ( -13.057 13.057 10.258) 21.123 4.560 ( -11.055 11.055 -8.213) 17.660 4.833 ( -1.207 1.207 0.030) 1.707 5.558 ( -7.815 7.815 -7.149) 13.162 5.809 ( 3.538 -3.538 -0.891) 5.083 6.089 ( -0.418 0.418 -0.042) 0.593 6.142 ( 1.827 -1.827 10.736) 11.043 6.293 ( -1.304 1.304 0.170) 1.851 6.336 ( 0.792 -0.792 -4.931) 5.056 6.409 ( 4.071 -4.071 1.933) 6.073 6.463 ( 1.030 -1.030 1.666) 2.214 6.496 ( 2.303 -2.303 2.470) 4.088 6.606 ( 1.649 -1.649 -2.427) 3.365 6.708 ( 1.933 -1.933 1.195) 2.984 6.843 ( -3.678 3.678 -0.397) 5.217 6.845 ( -1.398 1.398 -1.907) 2.747 7.653 ( 3.041 -3.041 1.304) 4.494 7.686 ( 4.428 -4.428 1.425) 6.423 7.729 ( 1.646 -1.646 4.933) 5.455 7.923 ( 0.928 -0.928 -3.348) 3.596 8.440 ( -1.132 1.132 -1.337) 2.086 8.491 ( -1.142 1.142 0.032) 1.615 8.503 ( -1.306 1.306 1.339) 2.282 8.531 ( 0.013 -0.013 -0.548) 0.549 9.252 ( 5.577 -5.577 -1.666) 8.061 9.439 ( -1.020 1.020 9.429) 9.539 9.619 ( -2.152 2.152 -4.162) 5.156 9.978 ( -5.321 5.321 -5.993) 9.620 ======================= Grid point 23 (17/29) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( 10.340 -10.340 -0.000) 14.623 1.442 ( 12.969 -12.969 -0.000) 18.341 1.602 ( -0.785 0.785 0.000) 1.110 1.796 ( 4.839 -4.839 -0.000) 6.843 1.879 ( 1.689 -1.689 -0.000) 2.388 2.188 ( -5.318 5.318 0.000) 7.521 2.254 ( 2.028 -2.028 -0.000) 2.868 2.553 ( 1.646 -1.646 -0.000) 2.328 2.591 ( 2.183 -2.183 -0.000) 3.087 2.667 ( 0.440 -0.440 -0.000) 0.622 3.078 ( 19.487 -19.487 -0.000) 27.559 3.315 ( 0.712 -0.712 -0.000) 1.007 3.499 ( 14.089 -14.089 -0.000) 19.925 3.956 ( 5.997 -5.997 -0.000) 8.481 4.582 ( -15.871 15.871 0.000) 22.444 4.819 ( -13.052 13.052 0.000) 18.459 4.958 ( -8.320 8.320 0.000) 11.766 5.719 ( -9.583 9.583 0.000) 13.553 5.744 ( 1.464 -1.464 -0.000) 2.070 6.084 ( 0.690 -0.690 -0.000) 0.976 6.196 ( 2.039 -2.039 -0.000) 2.883 6.251 ( 1.320 -1.320 -0.000) 1.867 6.313 ( -0.058 0.058 0.000) 0.082 6.322 ( 4.229 -4.229 -0.000) 5.981 6.441 ( 1.691 -1.691 -0.000) 2.392 6.445 ( 3.200 -3.200 -0.000) 4.525 6.539 ( 2.387 -2.387 -0.000) 3.376 6.631 ( 4.298 -4.298 -0.000) 6.079 6.900 ( -3.250 3.250 0.000) 4.596 6.927 ( -3.441 3.441 0.000) 4.866 7.563 ( 4.853 -4.853 -0.000) 6.864 7.579 ( 5.222 -5.222 -0.000) 7.385 7.692 ( 4.355 -4.355 -0.000) 6.158 7.844 ( 3.857 -3.857 -0.000) 5.454 8.462 ( -1.232 1.232 0.000) 1.743 8.521 ( 0.591 -0.591 -0.000) 0.835 8.531 ( -2.113 2.113 0.000) 2.989 8.542 ( -1.327 1.327 0.000) 1.877 9.102 ( 6.541 -6.541 -0.000) 9.250 9.535 ( -2.294 2.294 0.000) 3.244 9.662 ( -4.130 4.130 0.000) 5.840 10.053 ( -3.962 3.962 0.000) 5.604 ======================= Grid point 28 (18/29) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( -0.000 0.000 12.356) 12.356 1.333 ( -0.000 0.000 12.356) 12.356 1.685 ( 0.000 -0.000 -1.825) 1.825 1.685 ( 0.000 -0.000 -1.825) 1.825 2.270 ( -0.000 0.000 4.463) 4.463 2.295 ( -0.000 0.000 15.174) 15.174 2.469 ( -0.000 0.000 2.282) 2.282 2.492 ( -0.000 0.000 0.264) 0.264 2.492 ( -0.000 0.000 0.264) 0.264 2.890 ( 0.000 -0.000 -10.532) 10.532 3.061 ( -0.000 0.000 29.147) 29.147 3.420 ( -0.000 0.000 20.374) 20.374 3.420 ( -0.000 0.000 20.374) 20.374 3.808 ( 0.000 -0.000 -2.774) 2.774 4.569 ( 0.000 -0.000 -21.618) 21.618 4.569 ( 0.000 -0.000 -21.618) 21.618 5.066 ( 0.000 -0.000 -4.542) 4.542 5.479 ( 0.000 -0.000 -19.977) 19.977 6.015 ( -0.000 0.000 0.872) 0.872 6.065 ( 0.000 -0.000 -1.252) 1.252 6.165 ( -0.000 0.000 0.779) 0.779 6.165 ( -0.000 0.000 0.779) 0.779 6.414 ( -0.000 0.000 3.264) 3.264 6.414 ( -0.000 0.000 3.264) 3.264 6.481 ( -0.000 0.000 7.798) 7.798 6.529 ( -0.000 0.000 4.870) 4.870 6.529 ( -0.000 0.000 4.870) 4.870 6.667 ( -0.000 0.000 6.779) 6.779 6.829 ( 0.000 -0.000 -6.923) 6.923 6.933 ( 0.000 -0.000 -4.541) 4.541 7.629 ( -0.000 0.000 7.892) 7.892 7.629 ( -0.000 0.000 7.892) 7.892 7.804 ( -0.000 0.000 8.799) 8.799 7.909 ( -0.000 0.000 6.094) 6.094 8.402 ( 0.000 -0.000 -1.635) 1.635 8.402 ( 0.000 -0.000 -1.635) 1.635 8.541 ( 0.000 -0.000 -4.296) 4.296 8.541 ( 0.000 -0.000 -4.296) 4.296 9.237 ( -0.000 0.000 12.829) 12.829 9.530 ( 0.000 -0.000 -1.616) 1.616 9.574 ( 0.000 -0.000 -6.958) 6.958 9.886 ( 0.000 -0.000 -9.668) 9.668 ======================= Grid point 29 (19/29) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( 0.363 -0.363 8.443) 8.459 1.548 ( -7.290 7.290 9.130) 13.771 1.643 ( 0.926 -0.926 -3.320) 3.570 1.706 ( -3.939 3.939 -2.116) 5.959 2.317 ( 1.977 -1.977 4.821) 5.573 2.324 ( 9.021 -9.021 7.031) 14.567 2.358 ( 6.017 -6.017 1.737) 8.685 2.504 ( 0.182 -0.182 -4.790) 4.797 2.534 ( -1.136 1.136 6.056) 6.265 2.753 ( 0.698 -0.698 -10.315) 10.362 3.382 ( -0.043 0.043 21.665) 21.665 3.663 ( -2.443 2.443 18.403) 18.724 3.754 ( -0.718 0.718 -9.042) 9.099 3.757 ( -8.414 8.414 19.193) 22.583 4.294 ( 3.323 -3.323 -17.585) 18.202 4.334 ( -0.393 0.393 -20.156) 20.163 5.017 ( 3.899 -3.899 1.913) 5.837 5.288 ( -2.498 2.498 -15.310) 15.713 5.991 ( 3.460 -3.460 -0.184) 4.896 6.048 ( -0.778 0.778 0.294) 1.139 6.179 ( -0.413 0.413 2.301) 2.374 6.205 ( -2.257 2.257 -0.100) 3.193 6.404 ( 2.516 -2.516 1.320) 3.795 6.452 ( -0.833 0.833 1.545) 1.943 6.551 ( 1.733 -1.733 2.993) 3.868 6.565 ( 0.746 -0.746 2.906) 3.092 6.601 ( -1.822 1.822 5.536) 6.106 6.737 ( 0.417 -0.417 6.201) 6.229 6.748 ( -0.204 0.204 -6.789) 6.795 6.867 ( 0.849 -0.849 -5.259) 5.395 7.707 ( -0.061 0.061 4.723) 4.723 7.715 ( -0.804 0.804 5.401) 5.519 7.867 ( 2.281 -2.281 5.551) 6.420 7.939 ( 0.797 -0.797 0.690) 1.322 8.390 ( -0.775 0.775 -1.871) 2.168 8.410 ( -2.251 2.251 -1.068) 3.358 8.494 ( 0.660 -0.660 -1.922) 2.136 8.511 ( -0.561 0.561 -1.975) 2.128 9.364 ( 0.266 -0.266 8.562) 8.571 9.494 ( 1.332 -1.332 -2.658) 3.258 9.555 ( -1.304 1.304 2.097) 2.793 9.781 ( -1.652 1.652 -11.148) 11.390 ======================= Grid point 30 (20/29) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.468 ( 3.109 -3.109 -0.000) 4.397 1.599 ( 0.638 -0.638 -0.000) 0.902 1.759 ( -3.244 3.244 0.000) 4.588 1.802 ( -4.986 4.986 0.000) 7.051 2.132 ( 10.237 -10.237 -0.000) 14.478 2.180 ( 6.452 -6.452 -0.000) 9.124 2.340 ( 2.323 -2.323 -0.000) 3.285 2.477 ( -3.511 3.511 0.000) 4.965 2.614 ( 0.597 -0.597 -0.000) 0.844 2.649 ( 0.375 -0.375 -0.000) 0.531 3.526 ( 6.257 -6.257 -0.000) 8.848 3.532 ( 3.466 -3.466 -0.000) 4.901 3.967 ( -10.497 10.497 0.000) 14.846 4.079 ( 6.969 -6.969 -0.000) 9.856 4.137 ( 2.423 -2.423 -0.000) 3.427 4.185 ( -13.962 13.962 0.000) 19.745 4.892 ( 6.244 -6.244 -0.000) 8.830 5.328 ( -7.722 7.722 0.000) 10.921 5.897 ( 4.390 -4.390 -0.000) 6.208 6.074 ( -1.015 1.015 0.000) 1.435 6.230 ( -1.667 1.667 0.000) 2.357 6.253 ( -2.086 2.086 0.000) 2.950 6.331 ( 3.732 -3.732 -0.000) 5.277 6.478 ( -0.491 0.491 0.000) 0.695 6.510 ( 3.357 -3.357 -0.000) 4.747 6.556 ( 1.572 -1.572 -0.000) 2.223 6.633 ( 1.524 -1.524 -0.000) 2.155 6.753 ( -3.671 3.671 0.000) 5.191 6.772 ( 1.933 -1.933 -0.000) 2.734 6.802 ( -0.415 0.415 0.000) 0.587 7.718 ( 1.527 -1.527 -0.000) 2.160 7.763 ( 0.153 -0.153 -0.000) 0.216 7.818 ( 4.099 -4.099 -0.000) 5.797 7.916 ( 0.665 -0.665 -0.000) 0.940 8.402 ( -1.269 1.269 0.000) 1.795 8.472 ( -2.920 2.920 0.000) 4.129 8.477 ( -0.030 0.030 0.000) 0.042 8.511 ( -0.412 0.412 0.000) 0.583 9.352 ( 3.952 -3.952 -0.000) 5.589 9.512 ( -2.494 2.494 0.000) 3.528 9.552 ( 2.650 -2.650 -0.000) 3.747 9.799 ( -6.261 6.261 0.000) 8.854 ======================= Grid point 40 (21/29) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.515 ( 0.000 -0.000 -0.000) 0.000 1.515 ( 0.000 -0.000 -0.000) 0.000 1.623 ( -0.000 0.000 0.000) 0.000 1.623 ( -0.000 0.000 0.000) 0.000 2.409 ( 0.000 -0.000 -6.045) 6.045 2.409 ( -0.000 0.000 6.045) 6.045 2.492 ( -0.000 0.000 0.000) 0.000 2.492 ( -0.000 0.000 0.000) 0.000 2.620 ( 0.000 -0.000 -13.425) 13.425 2.620 ( -0.000 0.000 13.425) 13.425 3.597 ( 0.000 -0.000 -16.745) 16.745 3.597 ( -0.000 0.000 16.745) 16.745 3.787 ( 0.000 -0.000 -0.000) 0.000 3.787 ( 0.000 -0.000 -0.000) 0.000 4.191 ( -0.000 0.000 0.000) 0.000 4.191 ( -0.000 0.000 0.000) 0.000 5.121 ( 0.000 -0.000 -10.064) 10.064 5.121 ( -0.000 0.000 10.064) 10.064 6.038 ( 0.000 -0.000 -1.138) 1.138 6.038 ( -0.000 0.000 1.138) 1.138 6.173 ( -0.000 0.000 0.000) 0.000 6.173 ( -0.000 0.000 0.000) 0.000 6.450 ( -0.000 0.000 0.000) 0.000 6.450 ( -0.000 0.000 0.000) 0.000 6.590 ( -0.000 0.000 0.000) 0.000 6.590 ( -0.000 0.000 0.000) 0.000 6.660 ( 0.000 -0.000 -7.952) 7.952 6.660 ( -0.000 0.000 7.952) 7.952 6.813 ( 0.000 -0.000 -6.062) 6.062 6.813 ( -0.000 0.000 6.062) 6.062 7.736 ( -0.000 0.000 0.000) 0.000 7.736 ( -0.000 0.000 0.000) 0.000 7.946 ( 0.000 -0.000 -2.886) 2.886 7.946 ( -0.000 0.000 2.886) 2.886 8.369 ( -0.000 0.000 0.000) 0.000 8.369 ( -0.000 0.000 0.000) 0.000 8.491 ( -0.000 0.000 0.000) 0.000 8.491 ( -0.000 0.000 0.000) 0.000 9.441 ( 0.000 -0.000 -5.235) 5.235 9.441 ( -0.000 0.000 5.235) 5.235 9.638 ( 0.000 -0.000 -10.998) 10.998 9.638 ( -0.000 0.000 10.998) 10.998 ======================= Grid point 90 (22/29) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( -0.000 2.133 19.237) 19.355 1.143 ( -0.000 11.685 15.068) 19.068 1.652 ( -0.000 -2.156 2.667) 3.430 1.689 ( -0.000 3.371 2.646) 4.286 1.898 ( -0.000 -3.410 11.044) 11.558 2.181 ( -0.000 5.656 14.427) 15.496 2.296 ( 0.000 -0.867 -6.676) 6.732 2.458 ( 0.000 1.004 -1.760) 2.026 2.542 ( -0.000 2.989 3.811) 4.843 2.664 ( -0.000 12.291 18.971) 22.605 2.774 ( 0.000 -9.247 8.735) 12.720 3.205 ( -0.000 12.186 12.520) 17.472 3.291 ( -0.000 4.637 -0.465) 4.660 3.806 ( -0.000 5.503 7.059) 8.951 4.896 ( 0.000 -10.828 -17.648) 20.705 4.992 ( 0.000 -3.511 -17.794) 18.137 5.166 ( 0.000 -7.708 -9.629) 12.334 5.856 ( 0.000 -11.376 5.013) 12.432 5.884 ( 0.000 -5.297 -16.710) 17.530 6.033 ( -0.000 2.661 -0.517) 2.711 6.152 ( -0.000 1.378 0.505) 1.467 6.188 ( -0.000 4.237 2.458) 4.899 6.282 ( -0.000 -0.646 6.128) 6.162 6.318 ( -0.000 1.564 6.422) 6.609 6.395 ( -0.000 -0.529 2.526) 2.581 6.424 ( -0.000 0.323 3.593) 3.608 6.463 ( -0.000 5.851 3.314) 6.724 6.545 ( -0.000 2.448 5.539) 6.056 6.948 ( 0.000 -1.327 -4.786) 4.966 6.992 ( 0.000 -2.048 -2.786) 3.458 7.477 ( -0.000 2.686 6.908) 7.412 7.484 ( -0.000 3.142 6.766) 7.460 7.614 ( -0.000 2.162 8.015) 8.301 7.750 ( -0.000 3.874 8.946) 9.749 8.464 ( 0.000 1.463 -1.722) 2.260 8.466 ( -0.000 2.454 -2.046) 3.195 8.587 ( 0.000 -3.070 -2.375) 3.882 8.602 ( 0.000 -2.712 -1.353) 3.031 8.992 ( -0.000 3.411 9.857) 10.431 9.592 ( 0.000 -2.238 -4.357) 4.898 9.730 ( 0.000 -1.655 -6.638) 6.841 10.076 ( 0.000 1.353 -5.060) 5.238 ======================= Grid point 91 (23/29) ======================= q-point: ( 0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.252 ( 0.898 2.572 15.495) 15.733 1.406 ( 2.340 9.017 12.675) 15.730 1.648 ( 2.569 -2.581 4.031) 5.433 1.735 ( 3.814 4.312 0.446) 5.774 1.916 ( 6.895 -5.618 8.114) 12.039 2.201 ( 0.183 -3.137 -0.477) 3.178 2.315 ( -5.770 -0.204 -0.417) 5.789 2.470 ( -1.926 3.219 -2.217) 4.358 2.600 ( -2.436 2.823 -0.441) 3.755 2.788 ( -3.960 -5.864 1.992) 7.351 3.066 ( 6.567 10.244 15.168) 19.446 3.370 ( -5.494 10.587 17.674) 21.323 3.581 ( -10.410 8.592 11.423) 17.683 3.913 ( 2.988 5.917 1.883) 6.891 4.516 ( 7.757 -14.068 -18.109) 24.208 4.741 ( -1.707 -4.708 -17.668) 18.364 4.956 ( 4.035 -7.781 -5.655) 10.431 5.673 ( -3.401 -2.649 -14.094) 14.739 5.829 ( -1.278 -6.069 5.301) 8.159 6.040 ( 2.541 2.031 -1.420) 3.550 6.122 ( 6.528 2.444 3.345) 7.732 6.284 ( -0.172 4.528 0.627) 4.575 6.333 ( -1.349 -2.006 3.294) 4.086 6.380 ( -1.433 -3.203 4.680) 5.850 6.429 ( 0.336 3.044 1.814) 3.559 6.460 ( 1.971 0.013 4.129) 4.575 6.568 ( -3.104 2.288 3.284) 5.065 6.642 ( -0.782 3.315 4.181) 5.393 6.873 ( -0.065 -1.305 -5.265) 5.425 6.924 ( 0.637 -2.825 -3.385) 4.455 7.590 ( -0.380 2.465 6.452) 6.917 7.599 ( -0.177 3.106 6.379) 7.097 7.698 ( 3.094 0.908 5.912) 6.734 7.885 ( -3.676 2.261 4.200) 6.022 8.458 ( 0.103 1.091 -1.118) 1.566 8.473 ( -0.912 0.811 -1.880) 2.242 8.527 ( 0.397 -1.350 -3.216) 3.510 8.557 ( 1.172 -1.489 -0.309) 1.920 9.149 ( -1.356 3.356 9.929) 10.568 9.486 ( 6.366 -2.772 -3.161) 7.629 9.661 ( -2.584 -1.240 -4.949) 5.719 10.034 ( -3.948 0.242 -7.452) 8.437 ======================= Grid point 92 (24/29) ======================= q-point: (-0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.360 ( 7.231 0.000 7.231) 10.226 1.539 ( 7.467 -0.000 7.467) 10.560 1.637 ( 5.621 0.000 5.621) 7.950 1.719 ( 2.841 0.000 2.841) 4.017 1.872 ( 8.521 0.000 8.521) 12.051 2.183 ( -0.922 0.000 -0.922) 1.304 2.349 ( -3.089 0.000 -3.089) 4.368 2.490 ( -0.434 -0.000 -0.434) 0.614 2.644 ( -5.417 0.000 -5.417) 7.661 2.770 ( -4.594 0.000 -4.594) 6.497 3.125 ( 11.768 0.000 11.768) 16.642 3.769 ( -1.243 0.000 -1.243) 1.757 3.860 ( 0.343 -0.000 0.343) 0.485 3.886 ( 2.800 0.000 2.800) 3.960 4.110 ( 3.818 0.000 3.818) 5.399 4.603 ( -11.059 0.000 -11.059) 15.640 4.845 ( 0.587 0.000 0.587) 0.831 5.598 ( -9.936 0.000 -9.936) 14.051 5.841 ( 2.145 0.000 2.145) 3.034 6.017 ( 2.177 0.000 2.177) 3.079 6.125 ( 3.642 0.000 3.642) 5.150 6.318 ( 1.440 -0.000 1.440) 2.037 6.336 ( 1.090 0.000 1.090) 1.542 6.398 ( -0.049 0.000 -0.049) 0.070 6.463 ( 1.910 -0.000 1.910) 2.702 6.470 ( 3.396 0.000 3.396) 4.803 6.631 ( -0.717 -0.000 -0.717) 1.014 6.695 ( 1.064 0.000 1.064) 1.504 6.836 ( -2.707 0.000 -2.707) 3.829 6.866 ( -1.403 0.000 -1.403) 1.985 7.649 ( 2.762 0.000 2.762) 3.906 7.678 ( 3.449 0.000 3.449) 4.878 7.697 ( 3.884 -0.000 3.884) 5.493 7.947 ( -1.361 0.000 -1.361) 1.925 8.457 ( -1.261 0.000 -1.261) 1.784 8.475 ( -1.316 -0.000 -1.316) 1.861 8.488 ( -0.395 0.000 -0.395) 0.559 8.543 ( 0.681 0.000 0.681) 0.963 9.291 ( 1.978 0.000 1.978) 2.798 9.356 ( 4.835 -0.000 4.835) 6.837 9.642 ( -2.994 0.000 -2.994) 4.234 10.014 ( -7.376 0.000 -7.376) 10.431 ======================= Grid point 100 (25/29) ======================= q-point: ( 0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.417 ( -0.000 4.702 14.915) 15.638 1.423 ( -0.000 7.144 9.896) 12.205 1.700 ( -0.000 2.414 -1.922) 3.086 1.719 ( -0.000 1.820 2.013) 2.713 2.151 ( -0.000 -9.427 10.202) 13.891 2.248 ( 0.000 -2.889 2.297) 3.691 2.355 ( -0.000 -3.523 6.143) 7.082 2.407 ( 0.000 -3.593 -2.437) 4.342 2.567 ( 0.000 0.950 -2.106) 2.310 2.812 ( 0.000 -5.679 -6.363) 8.529 3.202 ( -0.000 11.053 23.433) 25.909 3.473 ( -0.000 1.894 16.909) 17.015 3.567 ( -0.000 10.927 19.089) 21.996 3.862 ( -0.000 5.194 -2.752) 5.878 4.478 ( 0.000 -7.760 -18.531) 20.091 4.542 ( 0.000 -2.656 -21.554) 21.716 5.008 ( 0.000 -4.886 -2.665) 5.565 5.475 ( 0.000 -0.417 -18.755) 18.760 5.961 ( 0.000 -7.056 3.343) 7.808 6.019 ( -0.000 0.626 -0.614) 0.877 6.182 ( -0.000 1.364 2.144) 2.541 6.226 ( -0.000 5.066 0.856) 5.137 6.391 ( -0.000 -2.367 3.206) 3.986 6.408 ( -0.000 1.827 1.431) 2.320 6.478 ( -0.000 -3.900 5.086) 6.409 6.523 ( -0.000 -0.409 4.160) 4.180 6.567 ( -0.000 3.608 5.032) 6.192 6.671 ( -0.000 0.847 5.685) 5.748 6.818 ( 0.000 -0.885 -6.515) 6.575 6.911 ( 0.000 -1.870 -4.381) 4.764 7.646 ( -0.000 1.377 7.324) 7.453 7.649 ( -0.000 1.776 7.265) 7.479 7.791 ( -0.000 -0.715 6.951) 6.988 7.901 ( -0.000 -0.419 3.767) 3.790 8.417 ( 0.000 1.215 -2.176) 2.492 8.443 ( -0.000 2.706 -0.630) 2.779 8.507 ( 0.000 -2.409 -3.750) 4.457 8.551 ( 0.000 0.496 -2.700) 2.745 9.246 ( -0.000 0.849 11.792) 11.823 9.525 ( 0.000 -0.344 -0.353) 0.493 9.577 ( 0.000 -0.097 -6.606) 6.607 9.903 ( 0.000 1.042 -10.092) 10.145 ======================= Grid point 101 (26/29) ======================= q-point: ( 0.62 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( 7.923 3.932 7.138) 11.366 1.632 ( 1.710 -0.475 2.672) 3.208 1.718 ( -3.611 5.692 4.002) 7.839 1.777 ( 0.653 1.331 2.825) 3.190 2.094 ( 7.031 -7.622 5.666) 11.817 2.196 ( 2.663 -4.311 -1.368) 5.248 2.330 ( 2.629 0.430 3.350) 4.280 2.485 ( -6.678 -1.817 5.388) 8.771 2.515 ( -0.561 0.653 -6.717) 6.772 2.677 ( -3.951 -5.024 -9.096) 11.117 3.421 ( 12.079 2.180 16.928) 20.909 3.751 ( 0.866 -0.094 -3.335) 3.447 3.807 ( -5.359 7.771 11.833) 15.137 3.948 ( -4.658 4.649 10.699) 12.561 4.187 ( 5.396 -4.641 -9.622) 11.968 4.320 ( -7.966 -1.218 -18.648) 20.314 4.926 ( 7.651 -2.732 2.995) 8.659 5.341 ( -9.776 1.437 -12.733) 16.117 5.916 ( 4.289 -2.370 1.473) 5.116 6.028 ( -2.860 -1.229 0.297) 3.127 6.217 ( 2.586 1.567 4.772) 5.650 6.286 ( 0.508 4.946 -0.783) 5.033 6.373 ( 1.784 -0.630 -0.199) 1.902 6.427 ( -0.594 -3.273 0.505) 3.364 6.500 ( -0.242 -1.340 3.702) 3.944 6.536 ( 1.551 -1.250 1.324) 2.392 6.639 ( 0.835 0.741 2.307) 2.562 6.728 ( 0.615 -0.231 2.855) 2.930 6.762 ( -2.551 1.026 -2.765) 3.899 6.838 ( 0.095 -1.343 -4.083) 4.299 7.713 ( 1.994 0.326 3.588) 4.118 7.739 ( 0.170 1.134 4.730) 4.867 7.805 ( 4.307 -2.346 3.491) 6.020 7.917 ( -1.506 -0.706 -1.299) 2.111 8.417 ( -0.997 1.286 -1.087) 1.957 8.450 ( -1.057 -0.467 -2.777) 3.007 8.482 ( -0.646 0.788 1.808) 2.076 8.532 ( -0.143 0.780 -2.027) 2.177 9.356 ( 2.138 -0.249 5.385) 5.799 9.472 ( 4.295 -0.451 2.776) 5.135 9.575 ( -1.762 0.342 -1.329) 2.233 9.828 ( -6.213 1.629 -9.385) 11.373 ======================= Grid point 102 (27/29) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( 14.389 0.515 -0.000) 14.398 1.578 ( 2.982 -4.028 -0.000) 5.012 1.742 ( 7.784 -1.611 -0.000) 7.949 1.816 ( -3.089 -5.242 -0.000) 6.085 2.004 ( 8.270 1.797 0.000) 8.463 2.141 ( 1.291 3.307 0.000) 3.550 2.314 ( 4.160 0.102 -0.000) 4.162 2.466 ( -5.473 -6.130 -0.000) 8.218 2.596 ( -3.128 -2.443 -0.000) 3.969 2.659 ( -5.341 7.154 0.000) 8.928 3.434 ( 13.155 -7.321 -0.000) 15.055 3.474 ( 14.206 0.439 -0.000) 14.212 3.841 ( 14.349 -12.702 -0.000) 19.163 4.006 ( -3.457 -6.134 -0.000) 7.041 4.252 ( -11.058 11.331 0.000) 15.833 4.433 ( -19.694 7.583 0.000) 21.103 4.883 ( 2.832 4.615 0.000) 5.414 5.445 ( -14.722 2.821 0.000) 14.990 5.852 ( 6.332 1.354 0.000) 6.475 6.050 ( -2.886 -1.952 -0.000) 3.484 6.229 ( 1.605 -2.805 -0.000) 3.231 6.309 ( 2.489 4.412 0.000) 5.066 6.364 ( 3.621 4.941 0.000) 6.126 6.367 ( 0.367 -6.832 -0.000) 6.842 6.488 ( 0.892 -3.973 -0.000) 4.072 6.512 ( 3.200 0.695 0.000) 3.275 6.610 ( 3.695 -0.839 -0.000) 3.789 6.717 ( 3.314 -2.720 -0.000) 4.287 6.796 ( -5.415 0.955 0.000) 5.499 6.853 ( -3.177 3.170 0.000) 4.488 7.682 ( 5.144 -1.647 -0.000) 5.402 7.708 ( 5.618 -3.381 -0.000) 6.557 7.783 ( 3.431 -0.019 -0.000) 3.431 7.900 ( 0.769 -0.424 -0.000) 0.878 8.442 ( -0.617 2.163 0.000) 2.249 8.448 ( -3.068 -1.392 -0.000) 3.369 8.503 ( -1.689 -1.299 -0.000) 2.131 8.541 ( -0.650 1.711 0.000) 1.830 9.281 ( 8.714 -2.333 -0.000) 9.021 9.522 ( 2.072 -0.334 -0.000) 2.099 9.558 ( -4.916 1.567 0.000) 5.160 9.898 ( -9.472 2.173 0.000) 9.718 ======================= Grid point 109 (28/29) ======================= q-point: (-0.38 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.596 ( -0.000 5.230 -4.512) 6.907 1.596 ( 0.000 5.230 4.512) 6.907 1.678 ( -0.000 4.751 -5.475) 7.249 1.678 ( -0.000 4.751 5.475) 7.249 2.285 ( 0.000 -9.661 -2.177) 9.904 2.285 ( 0.000 -9.661 2.177) 9.904 2.432 ( 0.000 -0.806 -5.149) 5.211 2.432 ( -0.000 -0.806 5.149) 5.211 2.592 ( 0.000 -4.788 -10.773) 11.789 2.592 ( -0.000 -4.788 10.773) 11.789 3.643 ( 0.000 4.017 -14.849) 15.383 3.643 ( -0.000 4.017 14.849) 15.383 3.869 ( -0.000 5.070 -4.397) 6.711 3.869 ( 0.000 5.070 4.397) 6.711 4.162 ( 0.000 -2.336 -0.518) 2.393 4.162 ( 0.000 -2.336 0.518) 2.393 5.109 ( 0.000 -0.870 -11.271) 11.304 5.109 ( -0.000 -0.870 11.271) 11.304 6.003 ( -0.000 -2.221 -0.512) 2.279 6.003 ( 0.000 -2.221 0.512) 2.279 6.224 ( -0.000 3.815 -1.072) 3.963 6.224 ( -0.000 3.815 1.072) 3.963 6.426 ( -0.000 -1.643 -0.002) 1.643 6.426 ( 0.000 -1.643 0.002) 1.643 6.562 ( 0.000 -2.218 -1.320) 2.581 6.562 ( 0.000 -2.218 1.320) 2.581 6.678 ( 0.000 1.062 -5.356) 5.461 6.678 ( -0.000 1.062 5.356) 5.461 6.798 ( 0.000 -1.007 -5.533) 5.624 6.798 ( -0.000 -1.007 5.533) 5.624 7.748 ( -0.000 0.952 -0.059) 0.954 7.748 ( 0.000 0.952 0.059) 0.954 7.903 ( 0.000 -2.745 -2.932) 4.016 7.903 ( 0.000 -2.745 2.932) 4.016 8.400 ( -0.000 1.692 -1.333) 2.154 8.400 ( 0.000 1.692 1.333) 2.154 8.496 ( 0.000 0.573 -1.897) 1.982 8.496 ( -0.000 0.573 1.897) 1.982 9.443 ( 0.000 0.090 -5.594) 5.595 9.443 ( -0.000 0.090 5.594) 5.595 9.650 ( 0.000 0.919 -10.844) 10.883 9.650 ( -0.000 0.919 10.844) 10.883 ======================= Grid point 180 (29/29) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.661 ( 0.000 0.000 -1.401) 1.401 1.661 ( -0.000 -0.000 1.401) 1.401 1.767 ( -0.000 0.000 -3.253) 3.253 1.767 ( 0.000 -0.000 3.253) 3.253 2.149 ( -0.000 -0.000 -3.295) 3.295 2.149 ( 0.000 -0.000 3.295) 3.295 2.457 ( -0.000 -0.000 -3.175) 3.175 2.457 ( 0.000 0.000 3.175) 3.175 2.474 ( -0.000 -0.000 -6.049) 6.049 2.474 ( 0.000 0.000 6.049) 6.049 3.709 ( -0.000 0.000 -7.751) 7.751 3.709 ( 0.000 -0.000 7.751) 7.751 3.936 ( 0.000 -0.000 -10.703) 10.703 3.936 ( -0.000 0.000 10.703) 10.703 4.123 ( -0.000 -0.000 -1.733) 1.733 4.123 ( 0.000 0.000 1.733) 1.733 5.096 ( -0.000 -0.000 -13.903) 13.903 5.096 ( 0.000 -0.000 13.903) 13.903 5.973 ( -0.000 -0.000 -3.932) 3.932 5.973 ( 0.000 -0.000 3.932) 3.932 6.289 ( -0.000 0.000 -3.006) 3.006 6.289 ( 0.000 -0.000 3.006) 3.006 6.399 ( 0.000 -0.000 -1.083) 1.083 6.399 ( -0.000 -0.000 1.083) 1.083 6.524 ( -0.000 0.000 -1.888) 1.888 6.524 ( 0.000 -0.000 1.888) 1.888 6.690 ( -0.000 0.000 -3.487) 3.487 6.690 ( 0.000 -0.000 3.487) 3.487 6.785 ( 0.000 -0.000 -2.764) 2.764 6.785 ( -0.000 -0.000 2.764) 2.764 7.764 ( 0.000 -0.000 -1.286) 1.286 7.764 ( -0.000 -0.000 1.286) 1.286 7.865 ( -0.000 -0.000 -3.486) 3.486 7.865 ( 0.000 -0.000 3.486) 3.486 8.418 ( 0.000 -0.000 -0.578) 0.578 8.418 ( -0.000 -0.000 0.578) 0.578 8.508 ( -0.000 -0.000 -1.631) 1.631 8.508 ( 0.000 0.000 1.631) 1.631 9.444 ( 0.000 -0.000 -5.263) 5.263 9.444 ( -0.000 -0.000 5.263) 5.263 9.664 ( 0.000 -0.000 -9.525) 9.525 9.664 ( -0.000 -0.000 9.525) 9.525 =================== 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 3/21504 10.0 561.472 561.472 561.472 0.000 -0.000 -0.000 3/21504 20.0 146.546 146.546 146.546 0.000 -0.000 -0.000 3/21504 30.0 71.470 71.470 71.470 0.000 -0.000 -0.000 3/21504 40.0 44.535 44.535 44.535 0.000 -0.000 -0.000 3/21504 50.0 31.385 31.385 31.385 0.000 -0.000 -0.000 3/21504 60.0 23.793 23.793 23.793 0.000 -0.000 -0.000 3/21504 70.0 18.956 18.956 18.956 0.000 -0.000 -0.000 3/21504 80.0 15.661 15.661 15.661 0.000 -0.000 -0.000 3/21504 90.0 13.304 13.304 13.304 0.000 -0.000 -0.000 3/21504 100.0 11.548 11.548 11.548 0.000 -0.000 -0.000 3/21504 110.0 10.198 10.198 10.198 0.000 -0.000 -0.000 3/21504 120.0 9.131 9.131 9.131 0.000 -0.000 -0.000 3/21504 130.0 8.269 8.269 8.269 0.000 -0.000 -0.000 3/21504 140.0 7.558 7.558 7.558 0.000 -0.000 -0.000 3/21504 150.0 6.962 6.962 6.962 0.000 -0.000 -0.000 3/21504 160.0 6.455 6.455 6.455 0.000 -0.000 -0.000 3/21504 170.0 6.020 6.020 6.020 0.000 -0.000 -0.000 3/21504 180.0 5.640 5.640 5.640 0.000 -0.000 -0.000 3/21504 190.0 5.308 5.308 5.308 0.000 -0.000 -0.000 3/21504 200.0 5.013 5.013 5.013 0.000 -0.000 -0.000 3/21504 210.0 4.750 4.750 4.750 0.000 -0.000 -0.000 3/21504 220.0 4.514 4.514 4.514 0.000 -0.000 -0.000 3/21504 230.0 4.302 4.302 4.302 0.000 -0.000 -0.000 3/21504 240.0 4.108 4.108 4.108 0.000 -0.000 -0.000 3/21504 250.0 3.932 3.932 3.932 0.000 -0.000 -0.000 3/21504 260.0 3.771 3.771 3.771 0.000 -0.000 -0.000 3/21504 270.0 3.623 3.623 3.623 0.000 -0.000 -0.000 3/21504 280.0 3.486 3.486 3.486 0.000 -0.000 -0.000 3/21504 290.0 3.359 3.359 3.359 0.000 -0.000 -0.000 3/21504 300.0 3.242 3.242 3.242 0.000 -0.000 -0.000 3/21504 310.0 3.132 3.132 3.132 0.000 -0.000 -0.000 3/21504 320.0 3.030 3.030 3.030 0.000 -0.000 -0.000 3/21504 330.0 2.935 2.935 2.935 0.000 -0.000 -0.000 3/21504 340.0 2.845 2.845 2.845 0.000 -0.000 -0.000 3/21504 350.0 2.761 2.761 2.761 0.000 -0.000 -0.000 3/21504 360.0 2.681 2.681 2.681 0.000 -0.000 -0.000 3/21504 370.0 2.607 2.607 2.607 0.000 -0.000 -0.000 3/21504 380.0 2.536 2.536 2.536 0.000 -0.000 -0.000 3/21504 390.0 2.469 2.469 2.469 0.000 -0.000 -0.000 3/21504 400.0 2.406 2.406 2.406 0.000 -0.000 -0.000 3/21504 410.0 2.345 2.345 2.345 0.000 -0.000 -0.000 3/21504 420.0 2.288 2.288 2.288 0.000 -0.000 -0.000 3/21504 430.0 2.234 2.234 2.234 0.000 -0.000 -0.000 3/21504 440.0 2.182 2.182 2.182 0.000 -0.000 -0.000 3/21504 450.0 2.132 2.132 2.132 0.000 -0.000 -0.000 3/21504 460.0 2.085 2.085 2.085 0.000 -0.000 -0.000 3/21504 470.0 2.040 2.040 2.040 0.000 -0.000 -0.000 3/21504 480.0 1.996 1.996 1.996 0.000 -0.000 -0.000 3/21504 490.0 1.955 1.955 1.955 0.000 -0.000 -0.000 3/21504 500.0 1.915 1.915 1.915 0.000 -0.000 -0.000 3/21504 510.0 1.877 1.877 1.877 0.000 -0.000 -0.000 3/21504 520.0 1.840 1.840 1.840 0.000 -0.000 -0.000 3/21504 530.0 1.805 1.805 1.805 0.000 -0.000 -0.000 3/21504 540.0 1.771 1.771 1.771 0.000 -0.000 -0.000 3/21504 550.0 1.739 1.739 1.739 0.000 -0.000 -0.000 3/21504 560.0 1.707 1.707 1.707 0.000 -0.000 -0.000 3/21504 570.0 1.677 1.677 1.677 0.000 -0.000 -0.000 3/21504 580.0 1.648 1.648 1.648 0.000 -0.000 -0.000 3/21504 590.0 1.619 1.619 1.619 0.000 -0.000 -0.000 3/21504 600.0 1.592 1.592 1.592 0.000 -0.000 -0.000 3/21504 610.0 1.566 1.566 1.566 0.000 -0.000 -0.000 3/21504 620.0 1.540 1.540 1.540 0.000 -0.000 -0.000 3/21504 630.0 1.515 1.515 1.515 0.000 -0.000 -0.000 3/21504 640.0 1.492 1.492 1.492 0.000 -0.000 -0.000 3/21504 650.0 1.468 1.468 1.468 0.000 -0.000 -0.000 3/21504 660.0 1.446 1.446 1.446 0.000 -0.000 -0.000 3/21504 670.0 1.424 1.424 1.424 0.000 -0.000 -0.000 3/21504 680.0 1.403 1.403 1.403 0.000 -0.000 -0.000 3/21504 690.0 1.383 1.383 1.383 0.000 -0.000 -0.000 3/21504 700.0 1.363 1.363 1.363 0.000 -0.000 -0.000 3/21504 710.0 1.343 1.343 1.343 0.000 -0.000 -0.000 3/21504 720.0 1.324 1.324 1.324 0.000 -0.000 -0.000 3/21504 730.0 1.306 1.306 1.306 0.000 -0.000 -0.000 3/21504 740.0 1.288 1.288 1.288 0.000 -0.000 -0.000 3/21504 750.0 1.271 1.271 1.271 0.000 -0.000 -0.000 3/21504 760.0 1.254 1.254 1.254 0.000 -0.000 -0.000 3/21504 770.0 1.238 1.238 1.238 0.000 -0.000 -0.000 3/21504 780.0 1.222 1.222 1.222 0.000 -0.000 -0.000 3/21504 790.0 1.206 1.206 1.206 0.000 -0.000 -0.000 3/21504 800.0 1.191 1.191 1.191 0.000 -0.000 -0.000 3/21504 810.0 1.176 1.176 1.176 0.000 -0.000 -0.000 3/21504 820.0 1.162 1.162 1.162 0.000 -0.000 -0.000 3/21504 830.0 1.148 1.148 1.148 0.000 -0.000 -0.000 3/21504 840.0 1.134 1.134 1.134 0.000 -0.000 -0.000 3/21504 850.0 1.121 1.121 1.121 0.000 -0.000 -0.000 3/21504 860.0 1.108 1.108 1.108 0.000 -0.000 -0.000 3/21504 870.0 1.095 1.095 1.095 0.000 -0.000 -0.000 3/21504 880.0 1.082 1.082 1.082 0.000 -0.000 -0.000 3/21504 890.0 1.070 1.070 1.070 0.000 -0.000 -0.000 3/21504 900.0 1.058 1.058 1.058 0.000 -0.000 -0.000 3/21504 910.0 1.047 1.047 1.047 0.000 -0.000 -0.000 3/21504 920.0 1.035 1.035 1.035 0.000 -0.000 -0.000 3/21504 930.0 1.024 1.024 1.024 0.000 -0.000 -0.000 3/21504 940.0 1.013 1.013 1.013 0.000 -0.000 -0.000 3/21504 950.0 1.002 1.002 1.002 0.000 -0.000 -0.000 3/21504 960.0 0.992 0.992 0.992 0.000 -0.000 -0.000 3/21504 970.0 0.982 0.982 0.982 0.000 -0.000 -0.000 3/21504 980.0 0.972 0.972 0.972 0.000 -0.000 -0.000 3/21504 990.0 0.962 0.962 0.962 0.000 -0.000 -0.000 3/21504 1000.0 0.952 0.952 0.952 0.000 -0.000 -0.000 3/21504 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:27:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|