----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:14:33]------------------------- 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 5.115246429999999 5.115246429999999 b 5.115246429999999 0.000000000000000 5.115246429999999 c 5.115246429999999 5.115246429999999 0.000000000000000 Atomic positions (fractional): *1 Li 0.62500000000000 0.12500000000000 0.12500000000000 6.941 2 Li 0.12500000000000 0.12500000000000 0.12500000000000 6.941 3 Li 0.12500000000000 0.62500000000000 0.12500000000000 6.941 4 Li 0.12500000000000 0.12500000000000 0.62500000000000 6.941 *5 Cl 0.87848589595087 0.87848589595087 0.36454231214738 35.453 6 Cl 0.37151410404913 0.88545768785262 0.37151410404913 35.453 7 Cl 0.87848589595087 0.36454231214738 0.87848589595087 35.453 8 Cl 0.37151410404913 0.37151410404913 0.88545768785262 35.453 9 Cl 0.37151410404913 0.37151410404913 0.37151410404913 35.453 10 Cl 0.88545768785262 0.37151410404913 0.37151410404913 35.453 11 Cl 0.87848589595087 0.87848589595087 0.87848589595087 35.453 12 Cl 0.36454231214738 0.87848589595087 0.87848589595087 35.453 *13 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 14 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.230492859999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.230492859999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.230492859999998 Atomic positions (fractional): *1 Li 0.12500000000000 0.87500000000000 0.87500000000000 6.941 > 1 2 Li 0.12500000000000 0.62500000000000 0.62500000000000 6.941 > 2 3 Li 0.37500000000000 0.62500000000000 0.87500000000000 6.941 > 3 4 Li 0.37500000000000 0.87500000000000 0.62500000000000 6.941 > 4 5 Li 0.12500000000000 0.37500000000000 0.37500000000000 6.941 > 1 6 Li 0.12500000000000 0.12500000000000 0.12500000000000 6.941 > 2 7 Li 0.37500000000000 0.12500000000000 0.37500000000000 6.941 > 3 8 Li 0.37500000000000 0.37500000000000 0.12500000000000 6.941 > 4 9 Li 0.62500000000000 0.87500000000000 0.37500000000000 6.941 > 1 10 Li 0.62500000000000 0.62500000000000 0.12500000000000 6.941 > 2 11 Li 0.87500000000000 0.62500000000000 0.37500000000000 6.941 > 3 12 Li 0.87500000000000 0.87500000000000 0.12500000000000 6.941 > 4 13 Li 0.62500000000000 0.37500000000000 0.87500000000000 6.941 > 1 14 Li 0.62500000000000 0.12500000000000 0.62500000000000 6.941 > 2 15 Li 0.87500000000000 0.12500000000000 0.87500000000000 6.941 > 3 16 Li 0.87500000000000 0.37500000000000 0.62500000000000 6.941 > 4 *17 Cl 0.12151410404913 0.12151410404913 0.87848589595087 35.453 > 5 18 Cl 0.12848589595087 0.87151410404913 0.62848589595087 35.453 > 6 19 Cl 0.12151410404913 0.37848589595087 0.62151410404913 35.453 > 7 20 Cl 0.62848589595087 0.12848589595087 0.87151410404913 35.453 > 8 21 Cl 0.37151410404913 0.87151410404913 0.87151410404913 35.453 > 9 22 Cl 0.87151410404913 0.12848589595087 0.62848589595087 35.453 > 10 23 Cl 0.37848589595087 0.37848589595087 0.87848589595087 35.453 > 11 24 Cl 0.37848589595087 0.12151410404913 0.62151410404913 35.453 > 12 25 Cl 0.12151410404913 0.62151410404913 0.37848589595087 35.453 > 5 26 Cl 0.12848589595087 0.37151410404913 0.12848589595087 35.453 > 6 27 Cl 0.12151410404913 0.87848589595087 0.12151410404913 35.453 > 7 28 Cl 0.62848589595087 0.62848589595087 0.37151410404913 35.453 > 8 29 Cl 0.37151410404913 0.37151410404913 0.37151410404913 35.453 > 9 30 Cl 0.87151410404913 0.62848589595087 0.12848589595087 35.453 > 10 31 Cl 0.37848589595087 0.87848589595087 0.37848589595087 35.453 > 11 32 Cl 0.37848589595087 0.62151410404913 0.12151410404913 35.453 > 12 33 Cl 0.62151410404913 0.12151410404913 0.37848589595087 35.453 > 5 34 Cl 0.62848589595087 0.87151410404913 0.12848589595087 35.453 > 6 35 Cl 0.62151410404913 0.37848589595087 0.12151410404913 35.453 > 7 36 Cl 0.12848589595087 0.12848589595087 0.37151410404913 35.453 > 8 37 Cl 0.87151410404913 0.87151410404913 0.37151410404913 35.453 > 9 38 Cl 0.37151410404913 0.12848589595087 0.12848589595087 35.453 > 10 39 Cl 0.87848589595087 0.37848589595087 0.37848589595087 35.453 > 11 40 Cl 0.87848589595087 0.12151410404913 0.12151410404913 35.453 > 12 41 Cl 0.62151410404913 0.62151410404913 0.87848589595087 35.453 > 5 42 Cl 0.62848589595087 0.37151410404913 0.62848589595087 35.453 > 6 43 Cl 0.62151410404913 0.87848589595087 0.62151410404913 35.453 > 7 44 Cl 0.12848589595087 0.62848589595087 0.87151410404913 35.453 > 8 45 Cl 0.87151410404913 0.37151410404913 0.87151410404913 35.453 > 9 46 Cl 0.37151410404913 0.62848589595087 0.62848589595087 35.453 > 10 47 Cl 0.87848589595087 0.87848589595087 0.87848589595087 35.453 > 11 48 Cl 0.87848589595087 0.62151410404913 0.62151410404913 35.453 > 12 *49 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 13 50 Zn 0.25000000000000 0.25000000000000 0.75000000000000 65.380 > 14 51 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 13 52 Zn 0.25000000000000 0.75000000000000 0.25000000000000 65.380 > 14 53 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 13 54 Zn 0.75000000000000 0.25000000000000 0.25000000000000 65.380 > 14 55 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 13 56 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.230492859999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.230492859999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.230492859999998 Atomic positions (fractional): *1 Li 0.12500000000000 0.87500000000000 0.87500000000000 6.941 > 1 2 Li 0.12500000000000 0.62500000000000 0.62500000000000 6.941 > 2 3 Li 0.37500000000000 0.62500000000000 0.87500000000000 6.941 > 3 4 Li 0.37500000000000 0.87500000000000 0.62500000000000 6.941 > 4 5 Li 0.12500000000000 0.37500000000000 0.37500000000000 6.941 > 1 6 Li 0.12500000000000 0.12500000000000 0.12500000000000 6.941 > 2 7 Li 0.37500000000000 0.12500000000000 0.37500000000000 6.941 > 3 8 Li 0.37500000000000 0.37500000000000 0.12500000000000 6.941 > 4 9 Li 0.62500000000000 0.87500000000000 0.37500000000000 6.941 > 1 10 Li 0.62500000000000 0.62500000000000 0.12500000000000 6.941 > 2 11 Li 0.87500000000000 0.62500000000000 0.37500000000000 6.941 > 3 12 Li 0.87500000000000 0.87500000000000 0.12500000000000 6.941 > 4 13 Li 0.62500000000000 0.37500000000000 0.87500000000000 6.941 > 1 14 Li 0.62500000000000 0.12500000000000 0.62500000000000 6.941 > 2 15 Li 0.87500000000000 0.12500000000000 0.87500000000000 6.941 > 3 16 Li 0.87500000000000 0.37500000000000 0.62500000000000 6.941 > 4 *17 Cl 0.12151410404913 0.12151410404913 0.87848589595087 35.453 > 5 18 Cl 0.12848589595087 0.87151410404913 0.62848589595087 35.453 > 6 19 Cl 0.12151410404913 0.37848589595087 0.62151410404913 35.453 > 7 20 Cl 0.62848589595087 0.12848589595087 0.87151410404913 35.453 > 8 21 Cl 0.37151410404913 0.87151410404913 0.87151410404913 35.453 > 9 22 Cl 0.87151410404913 0.12848589595087 0.62848589595087 35.453 > 10 23 Cl 0.37848589595087 0.37848589595087 0.87848589595087 35.453 > 11 24 Cl 0.37848589595087 0.12151410404913 0.62151410404913 35.453 > 12 25 Cl 0.12151410404913 0.62151410404913 0.37848589595087 35.453 > 5 26 Cl 0.12848589595087 0.37151410404913 0.12848589595087 35.453 > 6 27 Cl 0.12151410404913 0.87848589595087 0.12151410404913 35.453 > 7 28 Cl 0.62848589595087 0.62848589595087 0.37151410404913 35.453 > 8 29 Cl 0.37151410404913 0.37151410404913 0.37151410404913 35.453 > 9 30 Cl 0.87151410404913 0.62848589595087 0.12848589595087 35.453 > 10 31 Cl 0.37848589595087 0.87848589595087 0.37848589595087 35.453 > 11 32 Cl 0.37848589595087 0.62151410404913 0.12151410404913 35.453 > 12 33 Cl 0.62151410404913 0.12151410404913 0.37848589595087 35.453 > 5 34 Cl 0.62848589595087 0.87151410404913 0.12848589595087 35.453 > 6 35 Cl 0.62151410404913 0.37848589595087 0.12151410404913 35.453 > 7 36 Cl 0.12848589595087 0.12848589595087 0.37151410404913 35.453 > 8 37 Cl 0.87151410404913 0.87151410404913 0.37151410404913 35.453 > 9 38 Cl 0.37151410404913 0.12848589595087 0.12848589595087 35.453 > 10 39 Cl 0.87848589595087 0.37848589595087 0.37848589595087 35.453 > 11 40 Cl 0.87848589595087 0.12151410404913 0.12151410404913 35.453 > 12 41 Cl 0.62151410404913 0.62151410404913 0.87848589595087 35.453 > 5 42 Cl 0.62848589595087 0.37151410404913 0.62848589595087 35.453 > 6 43 Cl 0.62151410404913 0.87848589595087 0.62151410404913 35.453 > 7 44 Cl 0.12848589595087 0.62848589595087 0.87151410404913 35.453 > 8 45 Cl 0.87151410404913 0.37151410404913 0.87151410404913 35.453 > 9 46 Cl 0.37151410404913 0.62848589595087 0.62848589595087 35.453 > 10 47 Cl 0.87848589595087 0.87848589595087 0.87848589595087 35.453 > 11 48 Cl 0.87848589595087 0.62151410404913 0.62151410404913 35.453 > 12 *49 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 13 50 Zn 0.25000000000000 0.25000000000000 0.75000000000000 65.380 > 14 51 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 13 52 Zn 0.25000000000000 0.75000000000000 0.25000000000000 65.380 > 14 53 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 13 54 Zn 0.75000000000000 0.25000000000000 0.25000000000000 65.380 > 14 55 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 13 56 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2330358 0.0000000 0.0000000 0.0000000 3.2330358 0.0000000 0.0000000 0.0000000 3.2330358 -------------------------- Born effective charges -------------------------- 1 Li 1.2294705 0.0698532 0.0698532 0.0698532 1.2294705 -0.0698532 0.0698532 -0.0698532 1.2294705 2 Li 1.2294705 -0.0698532 -0.0698532 -0.0698532 1.2294705 -0.0698532 -0.0698532 -0.0698532 1.2294705 3 Li 1.2294705 0.0698532 -0.0698532 0.0698532 1.2294705 0.0698532 -0.0698532 0.0698532 1.2294705 4 Li 1.2294705 -0.0698532 0.0698532 -0.0698532 1.2294705 0.0698532 0.0698532 0.0698532 1.2294705 5 Cl -1.1152976 -0.2877375 0.2877375 -0.2877375 -1.1152976 0.2877375 0.2877375 0.2877375 -1.1152976 6 Cl -1.1152976 0.2877375 -0.2877375 0.2877375 -1.1152976 0.2877375 -0.2877375 0.2877375 -1.1152976 7 Cl -1.1152976 0.2877375 -0.2877375 0.2877375 -1.1152976 0.2877375 -0.2877375 0.2877375 -1.1152976 8 Cl -1.1152976 -0.2877375 0.2877375 -0.2877375 -1.1152976 0.2877375 0.2877375 0.2877375 -1.1152976 9 Cl -1.1152976 -0.2877375 -0.2877375 -0.2877375 -1.1152976 -0.2877375 -0.2877375 -0.2877375 -1.1152976 10 Cl -1.1152976 0.2877375 0.2877375 0.2877375 -1.1152976 -0.2877375 0.2877375 -0.2877375 -1.1152976 11 Cl -1.1152976 -0.2877375 -0.2877375 -0.2877375 -1.1152976 -0.2877375 -0.2877375 -0.2877375 -1.1152976 12 Cl -1.1152976 0.2877375 0.2877375 0.2877375 -1.1152976 -0.2877375 0.2877375 -0.2877375 -1.1152976 13 Zn 2.0022492 0.0000000 0.0000000 0.0000000 2.0022492 0.0000000 0.0000000 0.0000000 2.0022492 14 Zn 2.0022492 0.0000000 0.0000000 0.0000000 2.0022492 0.0000000 0.0000000 0.0000000 2.0022492 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 168/168 Permutation basis: 4641/4641 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 103 Number of blocks in projector: 103 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 47 Use standard eigh solver. Tree of FC basis block matrices: - (103, 98), data: False |-- (47, 44), data: True |-- (56, 54), data: True ----- Solver_atoms: 1 -- 56 / 56 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.017 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.019 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 168/168 Permutation basis: 4641/4641 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 103 Number of blocks in projector: 103 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 47 Use standard eigh solver. Tree of FC basis block matrices: - (103, 98), data: False |-- (47, 44), data: True |-- (56, 54), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:14:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:14:36]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.115246429999999 5.115246429999999 b 5.115246429999999 0.000000000000000 5.115246429999999 c 5.115246429999999 5.115246429999999 0.000000000000000 Atomic positions (fractional): 1 Li 0.62500000000000 0.12500000000000 0.12500000000000 6.941 2 Li 0.12500000000000 0.12500000000000 0.12500000000000 6.941 3 Li 0.12500000000000 0.62500000000000 0.12500000000000 6.941 4 Li 0.12500000000000 0.12500000000000 0.62500000000000 6.941 5 Cl 0.87848589595087 0.87848589595087 0.36454231214738 35.453 6 Cl 0.37151410404913 0.88545768785262 0.37151410404913 35.453 7 Cl 0.87848589595087 0.36454231214738 0.87848589595087 35.453 8 Cl 0.37151410404913 0.37151410404913 0.88545768785262 35.453 9 Cl 0.37151410404913 0.37151410404913 0.37151410404913 35.453 10 Cl 0.88545768785262 0.37151410404913 0.37151410404913 35.453 11 Cl 0.87848589595087 0.87848589595087 0.87848589595087 35.453 12 Cl 0.36454231214738 0.87848589595087 0.87848589595087 35.453 13 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 14 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.230492859999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.230492859999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.230492859999998 Atomic positions (fractional): 1 Li 0.12500000000000 0.87500000000000 0.87500000000000 6.941 > 1 2 Li 0.12500000000000 0.62500000000000 0.62500000000000 6.941 > 2 3 Li 0.37500000000000 0.62500000000000 0.87500000000000 6.941 > 3 4 Li 0.37500000000000 0.87500000000000 0.62500000000000 6.941 > 4 5 Li 0.12500000000000 0.37500000000000 0.37500000000000 6.941 > 1 6 Li 0.12500000000000 0.12500000000000 0.12500000000000 6.941 > 2 7 Li 0.37500000000000 0.12500000000000 0.37500000000000 6.941 > 3 8 Li 0.37500000000000 0.37500000000000 0.12500000000000 6.941 > 4 9 Li 0.62500000000000 0.87500000000000 0.37500000000000 6.941 > 1 10 Li 0.62500000000000 0.62500000000000 0.12500000000000 6.941 > 2 11 Li 0.87500000000000 0.62500000000000 0.37500000000000 6.941 > 3 12 Li 0.87500000000000 0.87500000000000 0.12500000000000 6.941 > 4 13 Li 0.62500000000000 0.37500000000000 0.87500000000000 6.941 > 1 14 Li 0.62500000000000 0.12500000000000 0.62500000000000 6.941 > 2 15 Li 0.87500000000000 0.12500000000000 0.87500000000000 6.941 > 3 16 Li 0.87500000000000 0.37500000000000 0.62500000000000 6.941 > 4 17 Cl 0.12151410404913 0.12151410404913 0.87848589595087 35.453 > 17 18 Cl 0.12848589595087 0.87151410404913 0.62848589595087 35.453 > 18 19 Cl 0.12151410404913 0.37848589595087 0.62151410404913 35.453 > 19 20 Cl 0.62848589595087 0.12848589595087 0.87151410404913 35.453 > 20 21 Cl 0.37151410404913 0.87151410404913 0.87151410404913 35.453 > 21 22 Cl 0.87151410404913 0.12848589595087 0.62848589595087 35.453 > 22 23 Cl 0.37848589595087 0.37848589595087 0.87848589595087 35.453 > 23 24 Cl 0.37848589595087 0.12151410404913 0.62151410404913 35.453 > 24 25 Cl 0.12151410404913 0.62151410404913 0.37848589595087 35.453 > 17 26 Cl 0.12848589595087 0.37151410404913 0.12848589595087 35.453 > 18 27 Cl 0.12151410404913 0.87848589595087 0.12151410404913 35.453 > 19 28 Cl 0.62848589595087 0.62848589595087 0.37151410404913 35.453 > 20 29 Cl 0.37151410404913 0.37151410404913 0.37151410404913 35.453 > 21 30 Cl 0.87151410404913 0.62848589595087 0.12848589595087 35.453 > 22 31 Cl 0.37848589595087 0.87848589595087 0.37848589595087 35.453 > 23 32 Cl 0.37848589595087 0.62151410404913 0.12151410404913 35.453 > 24 33 Cl 0.62151410404913 0.12151410404913 0.37848589595087 35.453 > 17 34 Cl 0.62848589595087 0.87151410404913 0.12848589595087 35.453 > 18 35 Cl 0.62151410404913 0.37848589595087 0.12151410404913 35.453 > 19 36 Cl 0.12848589595087 0.12848589595087 0.37151410404913 35.453 > 20 37 Cl 0.87151410404913 0.87151410404913 0.37151410404913 35.453 > 21 38 Cl 0.37151410404913 0.12848589595087 0.12848589595087 35.453 > 22 39 Cl 0.87848589595087 0.37848589595087 0.37848589595087 35.453 > 23 40 Cl 0.87848589595087 0.12151410404913 0.12151410404913 35.453 > 24 41 Cl 0.62151410404913 0.62151410404913 0.87848589595087 35.453 > 17 42 Cl 0.62848589595087 0.37151410404913 0.62848589595087 35.453 > 18 43 Cl 0.62151410404913 0.87848589595087 0.62151410404913 35.453 > 19 44 Cl 0.12848589595087 0.62848589595087 0.87151410404913 35.453 > 20 45 Cl 0.87151410404913 0.37151410404913 0.87151410404913 35.453 > 21 46 Cl 0.37151410404913 0.62848589595087 0.62848589595087 35.453 > 22 47 Cl 0.87848589595087 0.87848589595087 0.87848589595087 35.453 > 23 48 Cl 0.87848589595087 0.62151410404913 0.62151410404913 35.453 > 24 49 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 49 50 Zn 0.25000000000000 0.25000000000000 0.75000000000000 65.380 > 50 51 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 49 52 Zn 0.25000000000000 0.75000000000000 0.25000000000000 65.380 > 50 53 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 49 54 Zn 0.75000000000000 0.25000000000000 0.25000000000000 65.380 > 50 55 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 49 56 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 > 50 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2330358 0.0000000 0.0000000 0.0000000 3.2330358 0.0000000 0.0000000 0.0000000 3.2330358 -------------------------- Born effective charges -------------------------- 1 Li 1.2294705 0.0698532 0.0698532 0.0698532 1.2294705 -0.0698532 0.0698532 -0.0698532 1.2294705 2 Li 1.2294705 -0.0698532 -0.0698532 -0.0698532 1.2294705 -0.0698532 -0.0698532 -0.0698532 1.2294705 3 Li 1.2294705 0.0698532 -0.0698532 0.0698532 1.2294705 0.0698532 -0.0698532 0.0698532 1.2294705 4 Li 1.2294705 -0.0698532 0.0698532 -0.0698532 1.2294705 0.0698532 0.0698532 0.0698532 1.2294705 5 Cl -1.1152976 -0.2877375 0.2877375 -0.2877375 -1.1152976 0.2877375 0.2877375 0.2877375 -1.1152976 6 Cl -1.1152976 0.2877375 -0.2877375 0.2877375 -1.1152976 0.2877375 -0.2877375 0.2877375 -1.1152976 7 Cl -1.1152976 0.2877375 -0.2877375 0.2877375 -1.1152976 0.2877375 -0.2877375 0.2877375 -1.1152976 8 Cl -1.1152976 -0.2877375 0.2877375 -0.2877375 -1.1152976 0.2877375 0.2877375 0.2877375 -1.1152976 9 Cl -1.1152976 -0.2877375 -0.2877375 -0.2877375 -1.1152976 -0.2877375 -0.2877375 -0.2877375 -1.1152976 10 Cl -1.1152976 0.2877375 0.2877375 0.2877375 -1.1152976 -0.2877375 0.2877375 -0.2877375 -1.1152976 11 Cl -1.1152976 -0.2877375 -0.2877375 -0.2877375 -1.1152976 -0.2877375 -0.2877375 -0.2877375 -1.1152976 12 Cl -1.1152976 0.2877375 0.2877375 0.2877375 -1.1152976 -0.2877375 0.2877375 -0.2877375 -1.1152976 13 Zn 2.0022492 0.0000000 0.0000000 0.0000000 2.0022492 0.0000000 0.0000000 0.0000000 2.0022492 14 Zn 2.0022492 0.0000000 0.0000000 0.0000000 2.0022492 0.0000000 0.0000000 0.0000000 2.0022492 ---------------------------------------------------------------------------- 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[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000003 (xzy) -0.00000003 (xzy) -0.00000003 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) 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 05:14:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:14:38]------------------------- 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 5.115246429999999 5.115246429999999 b 5.115246429999999 0.000000000000000 5.115246429999999 c 5.115246429999999 5.115246429999999 0.000000000000000 Atomic positions (fractional): 1 Li 0.62500000000000 0.12500000000000 0.12500000000000 6.941 2 Li 0.12500000000000 0.12500000000000 0.12500000000000 6.941 3 Li 0.12500000000000 0.62500000000000 0.12500000000000 6.941 4 Li 0.12500000000000 0.12500000000000 0.62500000000000 6.941 5 Cl 0.87848589595087 0.87848589595087 0.36454231214738 35.453 6 Cl 0.37151410404913 0.88545768785262 0.37151410404913 35.453 7 Cl 0.87848589595087 0.36454231214738 0.87848589595087 35.453 8 Cl 0.37151410404913 0.37151410404913 0.88545768785262 35.453 9 Cl 0.37151410404913 0.37151410404913 0.37151410404913 35.453 10 Cl 0.88545768785262 0.37151410404913 0.37151410404913 35.453 11 Cl 0.87848589595087 0.87848589595087 0.87848589595087 35.453 12 Cl 0.36454231214738 0.87848589595087 0.87848589595087 35.453 13 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 14 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.230492859999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.230492859999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.230492859999998 Atomic positions (fractional): 1 Li 0.12500000000000 0.87500000000000 0.87500000000000 6.941 > 1 2 Li 0.12500000000000 0.62500000000000 0.62500000000000 6.941 > 2 3 Li 0.37500000000000 0.62500000000000 0.87500000000000 6.941 > 3 4 Li 0.37500000000000 0.87500000000000 0.62500000000000 6.941 > 4 5 Li 0.12500000000000 0.37500000000000 0.37500000000000 6.941 > 1 6 Li 0.12500000000000 0.12500000000000 0.12500000000000 6.941 > 2 7 Li 0.37500000000000 0.12500000000000 0.37500000000000 6.941 > 3 8 Li 0.37500000000000 0.37500000000000 0.12500000000000 6.941 > 4 9 Li 0.62500000000000 0.87500000000000 0.37500000000000 6.941 > 1 10 Li 0.62500000000000 0.62500000000000 0.12500000000000 6.941 > 2 11 Li 0.87500000000000 0.62500000000000 0.37500000000000 6.941 > 3 12 Li 0.87500000000000 0.87500000000000 0.12500000000000 6.941 > 4 13 Li 0.62500000000000 0.37500000000000 0.87500000000000 6.941 > 1 14 Li 0.62500000000000 0.12500000000000 0.62500000000000 6.941 > 2 15 Li 0.87500000000000 0.12500000000000 0.87500000000000 6.941 > 3 16 Li 0.87500000000000 0.37500000000000 0.62500000000000 6.941 > 4 17 Cl 0.12151410404913 0.12151410404913 0.87848589595087 35.453 > 17 18 Cl 0.12848589595087 0.87151410404913 0.62848589595087 35.453 > 18 19 Cl 0.12151410404913 0.37848589595087 0.62151410404913 35.453 > 19 20 Cl 0.62848589595087 0.12848589595087 0.87151410404913 35.453 > 20 21 Cl 0.37151410404913 0.87151410404913 0.87151410404913 35.453 > 21 22 Cl 0.87151410404913 0.12848589595087 0.62848589595087 35.453 > 22 23 Cl 0.37848589595087 0.37848589595087 0.87848589595087 35.453 > 23 24 Cl 0.37848589595087 0.12151410404913 0.62151410404913 35.453 > 24 25 Cl 0.12151410404913 0.62151410404913 0.37848589595087 35.453 > 17 26 Cl 0.12848589595087 0.37151410404913 0.12848589595087 35.453 > 18 27 Cl 0.12151410404913 0.87848589595087 0.12151410404913 35.453 > 19 28 Cl 0.62848589595087 0.62848589595087 0.37151410404913 35.453 > 20 29 Cl 0.37151410404913 0.37151410404913 0.37151410404913 35.453 > 21 30 Cl 0.87151410404913 0.62848589595087 0.12848589595087 35.453 > 22 31 Cl 0.37848589595087 0.87848589595087 0.37848589595087 35.453 > 23 32 Cl 0.37848589595087 0.62151410404913 0.12151410404913 35.453 > 24 33 Cl 0.62151410404913 0.12151410404913 0.37848589595087 35.453 > 17 34 Cl 0.62848589595087 0.87151410404913 0.12848589595087 35.453 > 18 35 Cl 0.62151410404913 0.37848589595087 0.12151410404913 35.453 > 19 36 Cl 0.12848589595087 0.12848589595087 0.37151410404913 35.453 > 20 37 Cl 0.87151410404913 0.87151410404913 0.37151410404913 35.453 > 21 38 Cl 0.37151410404913 0.12848589595087 0.12848589595087 35.453 > 22 39 Cl 0.87848589595087 0.37848589595087 0.37848589595087 35.453 > 23 40 Cl 0.87848589595087 0.12151410404913 0.12151410404913 35.453 > 24 41 Cl 0.62151410404913 0.62151410404913 0.87848589595087 35.453 > 17 42 Cl 0.62848589595087 0.37151410404913 0.62848589595087 35.453 > 18 43 Cl 0.62151410404913 0.87848589595087 0.62151410404913 35.453 > 19 44 Cl 0.12848589595087 0.62848589595087 0.87151410404913 35.453 > 20 45 Cl 0.87151410404913 0.37151410404913 0.87151410404913 35.453 > 21 46 Cl 0.37151410404913 0.62848589595087 0.62848589595087 35.453 > 22 47 Cl 0.87848589595087 0.87848589595087 0.87848589595087 35.453 > 23 48 Cl 0.87848589595087 0.62151410404913 0.62151410404913 35.453 > 24 49 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 49 50 Zn 0.25000000000000 0.25000000000000 0.75000000000000 65.380 > 50 51 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 49 52 Zn 0.25000000000000 0.75000000000000 0.25000000000000 65.380 > 50 53 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 49 54 Zn 0.75000000000000 0.25000000000000 0.25000000000000 65.380 > 50 55 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 49 56 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 > 50 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.2330358 0.0000000 0.0000000 0.0000000 3.2330358 0.0000000 0.0000000 0.0000000 3.2330358 -------------------------- Born effective charges -------------------------- 1 Li 1.2294705 0.0698532 0.0698532 0.0698532 1.2294705 -0.0698532 0.0698532 -0.0698532 1.2294705 2 Li 1.2294705 -0.0698532 -0.0698532 -0.0698532 1.2294705 -0.0698532 -0.0698532 -0.0698532 1.2294705 3 Li 1.2294705 0.0698532 -0.0698532 0.0698532 1.2294705 0.0698532 -0.0698532 0.0698532 1.2294705 4 Li 1.2294705 -0.0698532 0.0698532 -0.0698532 1.2294705 0.0698532 0.0698532 0.0698532 1.2294705 5 Cl -1.1152976 -0.2877375 0.2877375 -0.2877375 -1.1152976 0.2877375 0.2877375 0.2877375 -1.1152976 6 Cl -1.1152976 0.2877375 -0.2877375 0.2877375 -1.1152976 0.2877375 -0.2877375 0.2877375 -1.1152976 7 Cl -1.1152976 0.2877375 -0.2877375 0.2877375 -1.1152976 0.2877375 -0.2877375 0.2877375 -1.1152976 8 Cl -1.1152976 -0.2877375 0.2877375 -0.2877375 -1.1152976 0.2877375 0.2877375 0.2877375 -1.1152976 9 Cl -1.1152976 -0.2877375 -0.2877375 -0.2877375 -1.1152976 -0.2877375 -0.2877375 -0.2877375 -1.1152976 10 Cl -1.1152976 0.2877375 0.2877375 0.2877375 -1.1152976 -0.2877375 0.2877375 -0.2877375 -1.1152976 11 Cl -1.1152976 -0.2877375 -0.2877375 -0.2877375 -1.1152976 -0.2877375 -0.2877375 -0.2877375 -1.1152976 12 Cl -1.1152976 0.2877375 0.2877375 0.2877375 -1.1152976 -0.2877375 0.2877375 -0.2877375 -1.1152976 13 Zn 2.0022492 0.0000000 0.0000000 0.0000000 2.0022492 0.0000000 0.0000000 0.0000000 2.0022492 14 Zn 2.0022492 0.0000000 0.0000000 0.0000000 2.0022492 0.0000000 0.0000000 0.0000000 2.0022492 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000003 (xzy) -0.00000003 (xzy) -0.00000003 (xyz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 0.64, Number of G-points: 307, Lambda: 0.12 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: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 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 2.419 ( -0.000 0.000 0.000) 0.000 2.419 ( -0.000 0.000 0.000) 0.000 2.419 ( -0.000 -0.000 -0.000) 0.000 2.859 ( 0.000 -0.000 -0.000) 0.000 2.859 ( -0.000 0.000 0.000) 0.000 2.859 ( 0.000 -0.000 0.000) 0.000 3.030 ( 0.000 0.000 0.000) 0.000 3.030 ( -0.000 0.000 0.000) 0.000 3.030 ( 0.000 0.000 -0.000) 0.000 3.224 ( 0.000 -0.000 -0.000) 0.000 3.224 ( -0.000 0.000 0.000) 0.000 3.224 ( 0.000 0.000 -0.000) 0.000 3.314 ( -0.000 0.000 0.000) 0.000 3.314 ( 0.000 -0.000 -0.000) 0.000 4.540 ( 0.000 0.000 -0.000) 0.000 4.540 ( 0.000 0.000 0.000) 0.000 5.257 ( 0.000 0.000 0.000) 0.000 5.257 ( -0.000 0.000 0.000) 0.000 5.257 ( -0.000 -0.000 0.000) 0.000 6.207 ( 0.000 0.000 0.000) 0.000 6.207 ( -0.000 0.000 0.000) 0.000 6.207 ( 0.000 0.000 0.000) 0.000 6.685 ( 0.000 -0.000 0.000) 0.000 6.685 ( 0.000 -0.000 -0.000) 0.000 7.502 ( 0.000 -0.000 0.000) 0.000 7.502 ( 0.000 0.000 0.000) 0.000 7.502 ( 0.000 0.000 0.000) 0.000 7.924 ( 0.000 0.000 0.000) 0.000 7.924 ( -0.000 -0.000 0.000) 0.000 7.924 ( 0.000 0.000 -0.000) 0.000 7.928 ( 0.000 0.000 0.000) 0.000 7.928 ( 0.000 -0.000 0.000) 0.000 7.928 ( 0.000 0.000 -0.000) 0.000 8.502 ( 0.000 -0.000 -0.000) 0.000 8.699 ( -0.000 0.000 0.000) 0.000 9.668 ( 0.000 0.000 0.000) 0.000 9.668 ( 0.000 -0.000 -0.000) 0.000 9.668 ( 0.000 0.000 0.000) 0.000 11.059 ( 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: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.463 ( -12.401 12.401 12.401) 21.479 0.463 ( -12.401 12.401 12.401) 21.479 0.974 ( -25.781 25.781 25.781) 44.654 2.368 ( 2.611 -2.611 -2.611) 4.522 2.368 ( 2.611 -2.611 -2.611) 4.522 2.464 ( -2.207 2.207 2.207) 3.822 2.774 ( 4.121 -4.121 -4.121) 7.138 2.774 ( 4.121 -4.121 -4.121) 7.138 2.922 ( 3.990 -3.990 -3.990) 6.911 3.119 ( -5.453 5.453 5.453) 9.446 3.119 ( -5.453 5.453 5.453) 9.446 3.153 ( -5.460 5.460 5.460) 9.456 3.339 ( -2.931 2.931 2.931) 5.077 3.339 ( -2.931 2.931 2.931) 5.077 3.341 ( -4.496 4.496 4.496) 7.787 3.364 ( -4.470 4.470 4.470) 7.742 3.364 ( -4.470 4.470 4.470) 7.742 4.575 ( -1.686 1.686 1.686) 2.921 4.575 ( -1.686 1.686 1.686) 2.921 5.189 ( 3.713 -3.713 -3.713) 6.431 5.219 ( 2.021 -2.021 -2.021) 3.500 5.219 ( 2.021 -2.021 -2.021) 3.500 6.212 ( -0.263 0.263 0.263) 0.456 6.241 ( -1.901 1.901 1.901) 3.293 6.241 ( -1.901 1.901 1.901) 3.293 6.677 ( 0.342 -0.342 -0.342) 0.593 6.677 ( 0.342 -0.342 -0.342) 0.593 7.469 ( 1.806 -1.806 -1.806) 3.127 7.469 ( 1.806 -1.806 -1.806) 3.127 7.864 ( 1.645 -1.645 -1.645) 2.849 7.898 ( 0.746 -0.746 -0.746) 1.293 7.898 ( 0.746 -0.746 -0.746) 1.293 7.949 ( 0.015 -0.015 -0.015) 0.026 7.950 ( -0.600 0.600 0.600) 1.039 7.950 ( -0.600 0.600 0.600) 1.039 8.557 ( -2.418 2.418 2.418) 4.189 8.585 ( 5.199 -5.199 -5.199) 9.005 9.577 ( 4.858 -4.858 -4.858) 8.414 9.577 ( 4.858 -4.858 -4.858) 8.414 9.730 ( -4.668 4.668 4.668) 8.085 10.961 ( 5.120 -5.120 -5.120) 8.869 11.032 ( 3.636 -3.636 -3.636) 6.297 ======================= Grid point 2 (3/29) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( -11.487 11.487 11.487) 19.897 0.902 ( -11.487 11.487 11.487) 19.897 1.857 ( -21.866 21.866 21.866) 37.873 2.226 ( 5.321 -5.321 -5.321) 9.215 2.226 ( 5.321 -5.321 -5.321) 9.215 2.553 ( -2.312 2.312 2.312) 4.004 2.627 ( 3.294 -3.294 -3.294) 5.706 2.627 ( 3.294 -3.294 -3.294) 5.706 2.789 ( 3.108 -3.108 -3.108) 5.383 3.379 ( -6.938 6.938 6.938) 12.016 3.379 ( -6.938 6.938 6.938) 12.016 3.422 ( -8.828 8.828 8.828) 15.291 3.431 ( -3.858 3.858 3.858) 6.681 3.431 ( -3.858 3.858 3.858) 6.681 3.499 ( -3.833 3.833 3.833) 6.639 3.589 ( -6.581 6.581 6.581) 11.398 3.589 ( -6.581 6.581 6.581) 11.398 4.632 ( -0.949 0.949 0.949) 1.644 4.632 ( -0.949 0.949 0.949) 1.644 4.983 ( 7.489 -7.489 -7.489) 12.971 5.115 ( 3.482 -3.482 -3.482) 6.030 5.115 ( 3.482 -3.482 -3.482) 6.030 6.224 ( -0.373 0.373 0.373) 0.646 6.336 ( -2.870 2.870 2.870) 4.971 6.336 ( -2.870 2.870 2.870) 4.971 6.681 ( -1.116 1.116 1.116) 1.933 6.681 ( -1.116 1.116 1.116) 1.933 7.372 ( 3.434 -3.434 -3.434) 5.947 7.372 ( 3.434 -3.434 -3.434) 5.947 7.822 ( 0.609 -0.609 -0.609) 1.055 7.876 ( 0.378 -0.378 -0.378) 0.655 7.876 ( 0.378 -0.378 -0.378) 0.655 7.928 ( 1.152 -1.152 -1.152) 1.995 7.973 ( -0.681 0.681 0.681) 1.180 7.973 ( -0.681 0.681 0.681) 1.180 8.394 ( 3.950 -3.950 -3.950) 6.841 8.644 ( -1.648 1.648 1.648) 2.855 9.334 ( 7.938 -7.938 -7.938) 13.750 9.334 ( 7.938 -7.938 -7.938) 13.750 9.922 ( -5.404 5.404 5.404) 9.359 10.715 ( 7.730 -7.730 -7.730) 13.388 10.855 ( 5.643 -5.643 -5.643) 9.775 ======================= Grid point 3 (4/29) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.303 ( -10.373 10.373 10.373) 17.966 1.303 ( -10.373 10.373 10.373) 17.966 1.980 ( 7.842 -7.842 -7.842) 13.583 1.980 ( 7.842 -7.842 -7.842) 13.583 2.523 ( -13.520 13.520 13.520) 23.418 2.546 ( 1.259 -1.259 -1.259) 2.180 2.546 ( 1.259 -1.259 -1.259) 2.180 2.617 ( -1.116 1.116 1.116) 1.934 2.701 ( 1.618 -1.618 -1.618) 2.803 3.484 ( -1.471 1.471 1.471) 2.548 3.484 ( -1.471 1.471 1.471) 2.548 3.610 ( -2.138 2.138 2.138) 3.703 3.699 ( -6.860 6.860 6.860) 11.883 3.699 ( -6.860 6.860 6.860) 11.883 3.780 ( -10.638 10.638 10.638) 18.426 3.817 ( -5.590 5.590 5.590) 9.682 3.817 ( -5.590 5.590 5.590) 9.682 4.620 ( 1.636 -1.636 -1.636) 2.833 4.620 ( 1.636 -1.636 -1.636) 2.833 4.645 ( 10.802 -10.802 -10.802) 18.710 4.989 ( 2.903 -2.903 -2.903) 5.029 4.989 ( 2.903 -2.903 -2.903) 5.029 6.236 ( -0.264 0.264 0.264) 0.458 6.409 ( -0.866 0.866 0.866) 1.500 6.409 ( -0.866 0.866 0.866) 1.500 6.798 ( -5.216 5.216 5.216) 9.034 6.798 ( -5.216 5.216 5.216) 9.034 7.221 ( 4.751 -4.751 -4.751) 8.228 7.221 ( 4.751 -4.751 -4.751) 8.228 7.810 ( 0.164 -0.164 -0.164) 0.284 7.866 ( 1.955 -1.955 -1.955) 3.387 7.870 ( -0.007 0.007 0.007) 0.012 7.870 ( -0.007 0.007 0.007) 0.012 8.002 ( -0.885 0.885 0.885) 1.533 8.002 ( -0.885 0.885 0.885) 1.533 8.353 ( -1.749 1.749 1.749) 3.030 8.648 ( 1.592 -1.592 -1.592) 2.757 9.044 ( 6.951 -6.951 -6.951) 12.040 9.044 ( 6.951 -6.951 -6.951) 12.040 10.111 ( -4.764 4.764 4.764) 8.252 10.447 ( 6.221 -6.221 -6.221) 10.775 10.650 ( 5.045 -5.045 -5.045) 8.738 ======================= Grid point 4 (5/29) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( 0.000 -0.000 -0.000) 0.000 1.648 ( 0.000 -0.000 -0.000) 0.000 1.680 ( -0.000 0.000 0.000) 0.000 1.680 ( -0.000 0.000 0.000) 0.000 2.525 ( -0.000 0.000 0.000) 0.000 2.525 ( -0.000 0.000 0.000) 0.000 2.637 ( -0.000 0.000 0.000) 0.000 2.671 ( -0.000 0.000 0.000) 0.000 2.781 ( -0.000 0.000 0.000) 0.000 3.511 ( -0.000 0.000 0.000) 0.000 3.511 ( -0.000 0.000 0.000) 0.000 3.650 ( -0.000 0.000 0.000) 0.000 3.831 ( -0.000 0.000 0.000) 0.000 3.831 ( -0.000 0.000 0.000) 0.000 3.946 ( -0.000 0.000 0.000) 0.000 3.946 ( -0.000 0.000 0.000) 0.000 4.155 ( 0.000 -0.000 -0.000) 0.000 4.262 ( -0.000 0.000 0.000) 0.000 4.567 ( -0.000 0.000 0.000) 0.000 4.567 ( -0.000 0.000 0.000) 0.000 4.932 ( -0.000 0.000 0.000) 0.000 4.932 ( -0.000 0.000 0.000) 0.000 6.241 ( -0.000 0.000 0.000) 0.000 6.420 ( -0.000 0.000 0.000) 0.000 6.420 ( -0.000 0.000 0.000) 0.000 6.994 ( -0.000 0.000 0.000) 0.000 6.994 ( -0.000 0.000 0.000) 0.000 7.045 ( 0.000 -0.000 -0.000) 0.000 7.045 ( 0.000 -0.000 -0.000) 0.000 7.814 ( -0.000 0.000 0.000) 0.000 7.816 ( 0.000 -0.000 -0.000) 0.000 7.872 ( -0.000 0.000 0.000) 0.000 7.872 ( -0.000 0.000 0.000) 0.000 8.024 ( -0.000 0.000 0.000) 0.000 8.024 ( -0.000 0.000 0.000) 0.000 8.438 ( -0.000 0.000 0.000) 0.000 8.574 ( -0.000 0.000 0.000) 0.000 8.901 ( -0.000 0.000 0.000) 0.000 8.901 ( -0.000 0.000 0.000) 0.000 10.253 ( -0.000 0.000 0.000) 0.000 10.286 ( -0.000 0.000 0.000) 0.000 10.540 ( -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: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( 0.000 -0.000 26.837) 26.837 0.675 ( 0.000 -0.000 26.837) 26.837 0.970 ( 0.000 -0.000 39.286) 39.286 2.394 ( -0.000 0.000 -1.084) 1.084 2.394 ( -0.000 0.000 -1.084) 1.084 2.427 ( 0.000 -0.000 1.251) 1.251 2.824 ( -0.000 0.000 -1.424) 1.424 2.824 ( -0.000 0.000 -1.424) 1.424 2.994 ( -0.000 0.000 -0.927) 0.927 2.994 ( -0.000 0.000 -0.927) 0.927 3.059 ( 0.000 -0.000 1.935) 1.935 3.117 ( 0.000 -0.000 6.793) 6.793 3.231 ( 0.000 -0.000 0.604) 0.604 3.318 ( 0.000 -0.000 0.336) 0.336 3.460 ( 0.000 -0.000 14.454) 14.454 3.460 ( 0.000 -0.000 14.454) 14.454 3.481 ( 0.000 -0.000 12.075) 12.075 4.505 ( -0.000 0.000 -2.894) 2.894 4.667 ( 0.000 -0.000 9.106) 9.106 5.183 ( -0.000 0.000 -6.035) 6.035 5.201 ( -0.000 0.000 -4.297) 4.297 5.201 ( -0.000 0.000 -4.297) 4.297 6.223 ( 0.000 -0.000 1.345) 1.345 6.247 ( 0.000 -0.000 3.257) 3.257 6.247 ( 0.000 -0.000 3.257) 3.257 6.663 ( -0.000 0.000 -1.753) 1.753 6.684 ( 0.000 -0.000 0.299) 0.299 7.485 ( -0.000 0.000 -1.094) 1.094 7.485 ( -0.000 0.000 -1.094) 1.094 7.881 ( -0.000 0.000 -1.468) 1.468 7.881 ( -0.000 0.000 -1.468) 1.468 7.889 ( -0.000 0.000 -3.185) 3.185 7.891 ( -0.000 0.000 -1.977) 1.977 7.990 ( 0.000 -0.000 2.857) 2.857 7.990 ( 0.000 -0.000 2.857) 2.857 8.550 ( -0.000 0.000 -10.144) 10.144 8.577 ( 0.000 -0.000 5.376) 5.376 9.566 ( -0.000 0.000 -8.294) 8.294 9.566 ( -0.000 0.000 -8.294) 8.294 9.736 ( 0.000 -0.000 6.687) 6.687 10.926 ( -0.000 0.000 -13.824) 13.824 10.930 ( -0.000 0.000 -10.080) 10.080 ======================= Grid point 11 (7/29) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( 0.582 -0.582 26.125) 26.138 1.031 ( -2.967 2.967 23.843) 24.209 1.692 ( -16.322 16.322 30.525) 38.270 2.310 ( 4.766 -4.766 0.443) 6.755 2.334 ( 4.473 -4.473 -1.008) 6.405 2.509 ( -2.790 2.790 1.819) 4.345 2.717 ( 5.500 -5.500 -0.872) 7.828 2.732 ( 6.172 -6.172 1.558) 8.867 2.896 ( 5.495 -5.495 1.038) 7.839 3.038 ( -8.667 8.667 -3.451) 12.734 3.289 ( -9.895 9.895 5.436) 15.013 3.339 ( -6.950 6.950 3.123) 10.312 3.344 ( -5.642 5.642 6.444) 10.256 3.361 ( -4.500 4.500 0.334) 6.373 3.561 ( 2.790 -2.790 11.972) 12.606 3.648 ( -0.806 0.806 14.027) 14.073 3.716 ( -2.309 2.309 16.951) 17.263 4.498 ( -2.778 2.778 -4.655) 6.092 4.765 ( 1.466 -1.466 8.519) 8.768 5.031 ( 4.564 -4.564 -9.045) 11.112 5.120 ( 1.619 -1.619 -5.327) 5.798 5.123 ( 1.667 -1.667 -5.810) 6.270 6.238 ( 0.272 -0.272 1.877) 1.916 6.320 ( -1.774 1.774 4.304) 4.982 6.322 ( -1.911 1.911 4.433) 5.192 6.638 ( -0.243 0.243 -2.221) 2.248 6.706 ( -0.842 0.842 2.973) 3.203 7.393 ( 4.916 -4.916 -2.890) 7.529 7.448 ( 2.099 -2.099 -0.649) 3.038 7.837 ( 0.218 -0.218 -3.031) 3.046 7.865 ( -0.276 0.276 -0.315) 0.502 7.866 ( -0.146 0.146 -1.156) 1.174 7.907 ( -1.992 1.992 -1.743) 3.313 7.992 ( 2.384 -2.384 2.788) 4.375 8.017 ( 0.650 -0.650 3.041) 3.177 8.394 ( 2.036 -2.036 -8.253) 8.741 8.657 ( -0.571 0.571 4.876) 4.942 9.368 ( 5.193 -5.193 -11.377) 13.541 9.383 ( 4.578 -4.578 -11.549) 13.240 9.870 ( -4.051 4.051 5.112) 7.679 10.735 ( 3.964 -3.964 -12.394) 13.602 10.751 ( -1.120 1.120 -17.799) 17.869 ======================= Grid point 12 (8/29) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( -3.481 3.481 22.766) 23.292 1.381 ( -3.654 3.654 19.756) 20.420 2.127 ( 9.706 -9.706 -3.974) 14.290 2.172 ( 8.571 -8.571 3.371) 12.581 2.376 ( -13.162 13.162 18.449) 26.208 2.568 ( -1.134 1.134 -0.450) 1.665 2.603 ( 3.304 -3.304 0.140) 4.675 2.639 ( 3.555 -3.555 4.602) 6.816 2.795 ( 4.764 -4.764 3.528) 7.605 3.283 ( -14.295 14.295 -4.335) 20.675 3.430 ( -2.820 2.820 0.853) 4.079 3.513 ( -6.364 6.364 -0.724) 9.029 3.558 ( -1.255 1.255 7.844) 8.042 3.633 ( -6.119 6.119 6.359) 10.739 3.679 ( -5.840 5.840 7.999) 11.498 3.842 ( -2.476 2.476 11.529) 12.049 3.970 ( -1.375 1.375 16.262) 16.378 4.506 ( -2.756 2.756 -5.288) 6.569 4.747 ( 8.303 -8.303 -10.898) 16.020 4.779 ( 4.199 -4.199 4.423) 7.404 4.985 ( 2.473 -2.473 -7.123) 7.935 5.007 ( 2.165 -2.165 -4.567) 5.498 6.255 ( 0.439 -0.439 2.136) 2.225 6.398 ( -0.858 0.858 2.140) 2.460 6.414 ( -0.913 0.913 2.798) 3.081 6.659 ( -3.927 3.927 -0.467) 5.573 6.837 ( -3.749 3.749 9.449) 10.835 7.205 ( 5.349 -5.349 -6.487) 9.965 7.368 ( 4.479 -4.479 0.594) 6.361 7.803 ( -0.767 0.767 -3.769) 3.922 7.860 ( -0.379 0.379 -1.005) 1.139 7.891 ( 0.179 -0.179 3.594) 3.602 7.932 ( 0.697 -0.697 0.825) 1.285 7.954 ( 0.888 -0.888 0.619) 1.400 8.038 ( 0.707 -0.707 3.232) 3.383 8.317 ( -1.370 1.370 -1.424) 2.404 8.687 ( 1.732 -1.732 1.307) 2.776 9.085 ( 5.682 -5.682 -10.911) 13.550 9.095 ( 5.984 -5.984 -12.349) 14.970 10.034 ( -5.384 5.384 2.444) 7.997 10.479 ( 4.603 -4.603 -10.390) 12.261 10.552 ( -0.740 0.740 -17.605) 17.636 ======================= Grid point 13 (9/29) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.649 ( -4.473 4.473 20.288) 21.252 1.685 ( -3.394 3.394 14.457) 15.233 1.797 ( 11.132 -11.132 -5.818) 16.784 1.969 ( 12.756 -12.756 6.384) 19.136 2.541 ( 1.415 -1.415 -1.280) 2.376 2.557 ( -0.190 0.190 0.902) 0.941 2.626 ( 0.896 -0.896 1.099) 1.677 2.758 ( 3.646 -3.646 7.341) 8.971 2.760 ( -3.645 3.645 4.701) 6.976 3.497 ( -1.622 1.622 0.754) 2.415 3.565 ( -11.081 11.081 -5.994) 16.778 3.586 ( 3.100 -3.100 4.954) 6.616 3.619 ( -2.819 2.819 -0.914) 4.090 3.734 ( -1.483 1.483 -5.464) 5.852 3.927 ( -4.532 4.532 1.952) 6.700 4.008 ( -0.465 0.465 5.634) 5.672 4.186 ( -3.806 3.806 12.037) 13.186 4.402 ( 9.872 -9.872 -5.265) 14.921 4.540 ( -3.197 3.197 1.544) 4.778 4.657 ( 6.941 -6.941 -0.671) 9.839 4.887 ( -1.135 1.135 -4.640) 4.910 4.925 ( 0.728 -0.728 -2.369) 2.583 6.266 ( 0.833 -0.833 2.068) 2.380 6.425 ( 0.555 -0.555 -0.135) 0.796 6.426 ( -0.147 0.147 1.312) 1.328 6.820 ( -7.739 7.739 1.272) 11.018 6.964 ( 3.818 -3.818 -8.425) 10.007 7.089 ( -2.855 2.855 9.947) 10.735 7.235 ( 7.638 -7.638 1.265) 10.875 7.788 ( -1.517 1.517 -2.748) 3.486 7.857 ( -0.468 0.468 -1.245) 1.410 7.882 ( 2.357 -2.357 1.709) 3.745 7.926 ( 2.622 -2.622 6.162) 7.192 7.997 ( -1.844 1.844 0.940) 2.772 8.051 ( 1.283 -1.283 1.967) 2.676 8.399 ( -3.256 3.256 1.234) 4.767 8.610 ( 3.020 -3.020 -1.327) 4.473 8.864 ( 0.997 -0.997 -7.833) 7.959 8.893 ( 1.177 -1.177 -3.800) 4.149 10.191 ( -5.774 5.774 0.817) 8.206 10.288 ( 2.714 -2.714 -6.813) 7.820 10.395 ( -3.323 3.323 -13.392) 14.192 ======================= Grid point 14 (10/29) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.407 ( 12.077 -12.077 -8.206) 18.949 1.694 ( 15.724 -15.724 7.522) 23.475 1.949 ( -4.186 4.186 10.528) 12.079 2.001 ( -3.781 3.781 18.401) 19.162 2.507 ( -0.851 0.851 -2.570) 2.838 2.579 ( 0.876 -0.876 0.622) 1.386 2.598 ( 0.814 -0.814 -2.937) 3.155 2.696 ( 7.617 -7.617 -2.835) 11.139 2.791 ( 2.773 -2.773 10.622) 11.323 3.495 ( 1.836 -1.836 -11.809) 12.091 3.519 ( 0.575 -0.575 -0.085) 0.817 3.571 ( 2.566 -2.566 -12.832) 13.335 3.589 ( 3.298 -3.298 -3.571) 5.874 3.641 ( 0.281 -0.281 -4.057) 4.076 3.872 ( 3.463 -3.463 -5.970) 7.721 3.977 ( 5.622 -5.622 1.262) 8.050 4.162 ( 12.335 -12.335 4.898) 18.119 4.501 ( -7.498 7.498 6.460) 12.417 4.545 ( -2.438 2.438 1.402) 3.721 4.681 ( -2.422 2.422 6.211) 7.093 4.919 ( -3.881 3.881 -1.090) 5.596 4.930 ( -2.708 2.708 -0.089) 3.830 6.263 ( 1.199 -1.199 1.583) 2.320 6.406 ( 0.430 -0.430 -1.051) 1.214 6.445 ( 0.682 -0.682 2.287) 2.482 6.743 ( 3.284 -3.284 -9.962) 10.992 7.007 ( 3.946 -3.946 0.943) 5.660 7.044 ( -1.990 1.990 -0.148) 2.818 7.270 ( -2.271 2.271 7.288) 7.965 7.817 ( -2.008 2.008 -0.069) 2.841 7.853 ( -0.538 0.538 -1.240) 1.455 7.867 ( 0.216 -0.216 1.380) 1.413 7.923 ( 2.899 -2.899 4.382) 6.001 8.017 ( 1.842 -1.842 -0.432) 2.641 8.025 ( 1.018 -1.018 1.819) 2.319 8.367 ( 2.366 -2.366 -3.948) 5.175 8.636 ( -2.228 2.228 3.123) 4.436 8.900 ( -7.252 7.252 -0.043) 10.256 8.970 ( -5.837 5.837 5.701) 10.031 10.139 ( 2.636 -2.636 -7.185) 8.094 10.341 ( -6.048 6.048 1.869) 8.755 10.446 ( -9.572 9.572 -5.839) 14.743 ======================= Grid point 15 (11/29) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( 12.575 -12.575 -7.268) 19.212 1.366 ( 18.218 -18.218 6.809) 26.649 2.147 ( -4.317 4.317 4.557) 7.618 2.175 ( 20.002 -20.002 -11.643) 30.589 2.272 ( -1.939 1.939 12.777) 13.068 2.537 ( -3.792 3.792 -1.340) 5.528 2.543 ( 0.191 -0.191 -5.147) 5.154 2.692 ( 0.468 -0.468 9.656) 9.679 2.877 ( 1.898 -1.898 12.652) 12.934 3.225 ( 1.664 -1.664 -19.537) 19.678 3.280 ( 3.474 -3.474 -17.623) 18.295 3.473 ( 4.901 -4.901 0.731) 6.969 3.494 ( 2.489 -2.489 0.608) 3.572 3.559 ( 3.540 -3.540 -2.141) 5.445 3.682 ( 6.800 -6.800 -3.944) 10.394 3.801 ( 8.849 -8.849 0.102) 12.515 3.854 ( 15.906 -15.906 3.054) 22.701 4.548 ( -1.624 1.624 -1.982) 3.034 4.744 ( 1.775 -1.775 2.821) 3.777 4.852 ( -9.461 9.461 5.180) 14.347 5.029 ( -5.039 5.039 0.249) 7.131 5.045 ( -4.915 4.915 1.510) 7.113 6.248 ( 1.219 -1.219 0.807) 1.903 6.367 ( 1.787 -1.787 -1.498) 2.938 6.404 ( 4.134 -4.134 -0.111) 5.848 6.627 ( -1.110 1.110 -3.645) 3.968 6.795 ( 7.103 -7.103 0.027) 10.045 7.226 ( -7.209 7.209 0.202) 10.197 7.384 ( -2.077 2.077 3.117) 4.283 7.846 ( -0.104 0.104 0.863) 0.876 7.859 ( -0.857 0.857 -0.468) 1.299 7.891 ( 1.929 -1.929 1.468) 3.098 7.920 ( -1.950 1.950 1.267) 3.034 7.972 ( 1.160 -1.160 -0.622) 1.754 8.009 ( 1.723 -1.723 1.516) 2.870 8.327 ( -2.370 2.370 -0.492) 3.388 8.680 ( 1.025 -1.025 0.814) 1.663 9.150 ( -10.625 10.625 2.233) 15.191 9.240 ( -8.260 8.260 6.843) 13.538 9.984 ( 4.139 -4.139 -4.514) 7.392 10.563 ( -9.305 9.305 2.689) 13.431 10.651 ( -10.709 10.709 -2.633) 15.371 ======================= Grid point 16 (12/29) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( 13.126 -13.126 0.000) 18.563 0.958 ( 19.200 -19.200 0.000) 27.153 1.489 ( 27.595 -27.595 0.000) 39.025 2.278 ( -4.437 4.437 0.000) 6.275 2.381 ( -0.639 0.639 0.000) 0.904 2.483 ( 1.364 -1.364 0.000) 1.928 2.654 ( -5.810 5.810 0.000) 8.217 2.794 ( -1.193 1.193 0.000) 1.687 2.982 ( 0.493 -0.493 0.000) 0.697 3.038 ( 2.244 -2.244 0.000) 3.174 3.046 ( 0.452 -0.452 0.000) 0.639 3.356 ( 5.480 -5.480 0.000) 7.750 3.424 ( 3.478 -3.478 0.000) 4.919 3.430 ( 5.333 -5.333 0.000) 7.543 3.473 ( 7.740 -7.740 0.000) 10.946 3.506 ( 12.763 -12.763 0.000) 18.049 3.573 ( 9.460 -9.460 0.000) 13.378 4.549 ( -0.000 0.000 0.000) 0.001 4.684 ( 4.057 -4.057 0.000) 5.738 5.085 ( -6.873 6.873 0.000) 9.720 5.147 ( -4.184 4.184 0.000) 5.918 5.165 ( -3.721 3.721 0.000) 5.262 6.226 ( 0.849 -0.849 0.000) 1.201 6.289 ( 3.097 -3.097 0.000) 4.379 6.298 ( 3.579 -3.579 0.000) 5.062 6.649 ( -1.481 1.481 0.000) 2.095 6.695 ( 1.670 -1.670 0.000) 2.361 7.381 ( -5.125 5.125 0.000) 7.248 7.454 ( -2.003 2.003 0.000) 2.833 7.863 ( -0.828 0.828 0.000) 1.171 7.866 ( 0.381 -0.381 0.000) 0.539 7.883 ( -1.257 1.257 0.000) 1.778 7.944 ( 0.784 -0.784 0.000) 1.109 7.963 ( -0.427 0.427 0.000) 0.604 7.981 ( 1.190 -1.190 0.000) 1.682 8.452 ( -6.768 6.768 0.000) 9.572 8.622 ( 3.341 -3.341 0.000) 4.725 9.418 ( -9.359 9.359 0.000) 13.235 9.479 ( -7.071 7.071 0.000) 10.000 9.833 ( 5.667 -5.667 0.000) 8.015 10.815 ( -8.945 8.945 0.000) 12.650 10.878 ( -8.659 8.659 0.000) 12.246 ======================= Grid point 19 (13/29) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.293 ( 0.000 -0.000 23.445) 23.445 1.293 ( 0.000 -0.000 23.445) 23.445 1.898 ( 0.000 -0.000 35.834) 35.834 2.394 ( 0.000 -0.000 0.842) 0.842 2.394 ( 0.000 -0.000 0.842) 0.842 2.513 ( 0.000 -0.000 6.106) 6.106 2.788 ( -0.000 0.000 -2.703) 2.703 2.788 ( -0.000 0.000 -2.703) 2.703 3.033 ( 0.000 -0.000 5.444) 5.444 3.033 ( 0.000 -0.000 5.444) 5.444 3.165 ( 0.000 -0.000 6.770) 6.770 3.252 ( 0.000 -0.000 1.007) 1.007 3.290 ( 0.000 -0.000 2.809) 2.809 3.380 ( 0.000 -0.000 8.778) 8.778 3.800 ( 0.000 -0.000 11.550) 11.550 3.800 ( 0.000 -0.000 11.550) 11.550 3.848 ( 0.000 -0.000 17.172) 17.172 4.397 ( -0.000 0.000 -5.904) 5.904 4.860 ( 0.000 -0.000 0.517) 0.517 4.983 ( -0.000 0.000 -6.594) 6.594 5.069 ( -0.000 0.000 -5.866) 5.866 5.069 ( -0.000 0.000 -5.866) 5.866 6.270 ( 0.000 -0.000 2.452) 2.452 6.362 ( 0.000 -0.000 6.056) 6.056 6.362 ( 0.000 -0.000 6.056) 6.056 6.603 ( -0.000 0.000 -3.078) 3.078 6.731 ( 0.000 -0.000 4.141) 4.141 7.468 ( 0.000 -0.000 0.093) 0.093 7.468 ( 0.000 -0.000 0.093) 0.093 7.750 ( -0.000 0.000 -8.746) 8.746 7.848 ( -0.000 0.000 -1.408) 1.408 7.848 ( -0.000 0.000 -1.408) 1.408 7.879 ( 0.000 -0.000 2.152) 2.152 8.067 ( 0.000 -0.000 3.642) 3.642 8.067 ( 0.000 -0.000 3.642) 3.642 8.314 ( -0.000 0.000 -7.174) 7.174 8.719 ( 0.000 -0.000 5.274) 5.274 9.274 ( -0.000 0.000 -15.152) 15.152 9.274 ( -0.000 0.000 -15.152) 15.152 9.849 ( -0.000 0.000 -0.248) 0.248 10.490 ( -0.000 0.000 -19.045) 19.045 10.616 ( -0.000 0.000 -14.110) 14.110 ======================= Grid point 20 (14/29) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( 0.141 -0.141 23.130) 23.131 1.577 ( -0.958 0.958 20.218) 20.263 2.317 ( 7.073 -7.073 -0.659) 10.024 2.368 ( -0.940 0.940 10.893) 10.974 2.401 ( -2.504 2.504 16.375) 16.753 2.570 ( 1.358 -1.358 4.277) 4.688 2.677 ( 3.933 -3.933 -3.655) 6.656 2.793 ( 0.036 -0.036 0.236) 0.242 3.017 ( 6.291 -6.291 9.508) 13.022 3.029 ( -1.269 1.269 6.423) 6.669 3.345 ( -5.395 5.395 0.240) 7.633 3.370 ( -3.502 3.502 0.441) 4.972 3.465 ( -10.264 10.264 9.387) 17.287 3.593 ( -5.148 5.148 10.240) 12.564 3.833 ( 4.796 -4.796 7.959) 10.457 3.914 ( -0.522 0.522 6.061) 6.106 4.111 ( -2.303 2.303 15.416) 15.756 4.361 ( -3.318 3.318 -5.970) 7.594 4.723 ( 2.260 -2.260 -14.637) 14.982 4.912 ( 3.571 -3.571 -0.021) 5.050 4.972 ( 2.714 -2.714 -5.033) 6.329 4.988 ( 1.034 -1.034 -4.756) 4.976 6.298 ( 0.367 -0.367 2.933) 2.979 6.432 ( 0.535 -0.535 4.648) 4.709 6.445 ( -0.133 0.133 4.733) 4.736 6.580 ( -1.690 1.690 -1.863) 3.031 6.851 ( -3.856 3.856 8.508) 10.105 7.328 ( 8.495 -8.495 -2.857) 12.349 7.456 ( 1.797 -1.797 1.630) 3.019 7.695 ( -2.850 2.850 -7.076) 8.144 7.833 ( -0.352 0.352 -1.677) 1.749 7.851 ( -2.065 2.065 -1.678) 3.367 7.952 ( -0.981 0.981 5.999) 6.158 8.079 ( 2.762 -2.762 4.652) 6.074 8.107 ( 0.808 -0.808 4.746) 4.882 8.266 ( -1.101 1.101 -1.241) 1.990 8.753 ( 1.664 -1.664 2.133) 3.176 9.031 ( 3.319 -3.319 -16.637) 17.287 9.037 ( 2.826 -2.826 -14.793) 15.323 9.855 ( -5.872 5.872 -11.258) 13.989 10.309 ( -0.899 0.899 -12.535) 12.599 10.424 ( 2.084 -2.084 -11.445) 11.818 ======================= Grid point 21 (15/29) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.821 ( -0.959 0.959 15.403) 15.463 1.860 ( -1.622 1.622 22.196) 22.315 2.045 ( 12.509 -12.509 -2.417) 17.855 2.347 ( 7.378 -7.378 8.535) 13.480 2.510 ( 0.518 -0.518 -2.587) 2.689 2.550 ( 2.306 -2.306 -4.726) 5.742 2.697 ( -1.043 1.043 5.391) 5.589 2.779 ( 1.331 -1.331 3.528) 3.998 3.009 ( 5.654 -5.654 13.185) 15.420 3.286 ( -9.560 9.560 7.190) 15.313 3.449 ( -2.958 2.958 0.693) 4.240 3.485 ( -5.473 5.473 -1.683) 7.921 3.691 ( 1.949 -1.949 -3.562) 4.504 3.753 ( 4.413 -4.413 5.044) 8.025 3.819 ( -6.278 6.278 3.884) 9.691 4.026 ( -3.214 3.214 4.744) 6.570 4.271 ( 1.497 -1.497 6.589) 6.921 4.433 ( -6.127 6.127 -0.730) 8.696 4.502 ( 2.453 -2.453 -5.909) 6.852 4.793 ( 3.146 -3.146 -7.787) 8.969 4.826 ( 4.302 -4.302 -0.679) 6.122 4.916 ( 1.017 -1.017 -2.451) 2.842 6.321 ( 0.877 -0.877 3.051) 3.293 6.444 ( 1.255 -1.255 -0.635) 1.886 6.453 ( 0.769 -0.769 2.586) 2.805 6.678 ( -5.287 5.287 1.885) 7.710 6.996 ( 3.990 -3.990 -3.285) 6.529 7.148 ( -0.253 0.253 7.070) 7.079 7.412 ( 4.531 -4.531 2.850) 7.013 7.684 ( -2.519 2.519 -5.022) 6.158 7.823 ( -0.618 0.618 -1.920) 2.110 7.912 ( -3.596 3.596 -0.488) 5.110 7.978 ( 3.256 -3.256 2.757) 5.368 8.122 ( 1.790 -1.790 10.549) 10.848 8.136 ( 2.244 -2.244 4.924) 5.858 8.340 ( -3.187 3.187 3.172) 5.511 8.659 ( 3.601 -3.601 -5.257) 7.319 8.763 ( 1.613 -1.613 -13.680) 13.868 8.867 ( 0.790 -0.790 -3.536) 3.708 9.860 ( -10.536 10.536 -19.945) 24.897 10.225 ( -0.325 0.325 -3.825) 3.852 10.273 ( 1.156 -1.156 -5.712) 5.942 ======================= Grid point 22 (16/29) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( 14.220 -14.220 -2.634) 20.281 2.011 ( -1.264 1.264 9.095) 9.268 2.130 ( 5.439 -5.439 14.189) 16.140 2.216 ( 6.462 -6.462 12.553) 15.527 2.456 ( 0.437 -0.437 -4.296) 4.340 2.487 ( -2.399 2.399 -6.821) 7.618 2.668 ( 3.334 -3.334 -0.905) 4.801 2.797 ( 0.988 -0.988 1.237) 1.866 3.057 ( 4.935 -4.935 15.662) 17.147 3.425 ( 4.700 -4.700 -4.929) 8.275 3.453 ( 2.814 -2.814 -14.705) 15.234 3.519 ( -1.529 1.529 0.073) 2.164 3.596 ( -1.412 1.412 -0.993) 2.230 3.695 ( -0.737 0.737 3.321) 3.481 3.851 ( 3.468 -3.468 -4.743) 6.823 4.091 ( 1.844 -1.844 1.804) 3.170 4.365 ( -3.563 3.563 6.505) 8.229 4.473 ( 0.468 -0.468 4.278) 4.329 4.574 ( 6.816 -6.816 -5.520) 11.107 4.621 ( -7.109 7.109 2.552) 10.372 4.800 ( -2.935 2.935 -1.971) 4.595 4.885 ( -0.214 0.214 -0.713) 0.775 6.324 ( 1.639 -1.639 2.174) 3.178 6.405 ( 0.667 -0.667 -1.227) 1.547 6.480 ( -0.565 0.565 2.767) 2.880 6.759 ( 6.834 -6.834 -6.408) 11.596 6.849 ( -7.096 7.096 0.780) 10.066 7.276 ( 9.119 -9.119 1.521) 12.985 7.294 ( -1.886 1.886 5.028) 5.691 7.717 ( -4.056 4.056 -2.331) 6.191 7.820 ( -0.804 0.804 -1.318) 1.741 7.922 ( 2.838 -2.838 1.281) 4.214 7.977 ( -1.019 1.019 0.399) 1.495 8.088 ( 4.075 -4.075 0.893) 5.832 8.163 ( 3.915 -3.915 6.736) 8.719 8.382 ( 2.294 -2.294 -2.207) 3.923 8.596 ( -2.911 2.911 0.112) 4.119 8.707 ( -6.075 6.075 -3.946) 9.455 8.916 ( -3.542 3.542 5.132) 7.171 9.908 ( -10.879 10.879 -14.648) 21.244 10.231 ( -2.116 2.116 -0.104) 2.995 10.243 ( -2.762 2.762 -1.575) 4.211 ======================= Grid point 23 (17/29) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( 14.161 -14.161 0.000) 20.026 1.845 ( 16.610 -16.610 0.000) 23.490 2.107 ( -2.084 2.084 0.000) 2.947 2.386 ( 0.371 -0.371 0.000) 0.524 2.438 ( -2.754 2.754 0.000) 3.895 2.448 ( -2.100 2.100 0.000) 2.970 2.496 ( 10.794 -10.794 0.000) 15.265 2.797 ( 0.756 -0.756 0.000) 1.070 3.116 ( 4.730 -4.730 0.000) 6.690 3.173 ( 6.868 -6.868 0.000) 9.713 3.186 ( 3.390 -3.390 0.000) 4.795 3.537 ( 0.465 -0.465 0.000) 0.658 3.603 ( 0.869 -0.869 0.000) 1.228 3.633 ( 7.083 -7.083 0.000) 10.016 3.770 ( 1.871 -1.871 0.000) 2.647 3.994 ( 6.448 -6.448 0.000) 9.118 4.241 ( 13.706 -13.706 0.000) 19.383 4.489 ( -2.137 2.137 0.000) 3.023 4.656 ( -8.995 8.995 0.000) 12.721 4.766 ( -2.138 2.138 0.000) 3.023 4.895 ( -5.343 5.343 0.000) 7.556 4.930 ( -4.222 4.222 0.000) 5.971 6.293 ( 1.824 -1.824 0.000) 2.580 6.385 ( 0.565 -0.565 0.000) 0.799 6.543 ( 6.376 -6.376 0.000) 9.017 6.547 ( -2.317 2.317 0.000) 3.276 7.025 ( 10.984 -10.984 0.000) 15.534 7.039 ( -7.932 7.932 0.000) 11.217 7.359 ( -1.470 1.470 0.000) 2.079 7.810 ( -3.891 3.891 0.000) 5.503 7.833 ( -0.902 0.902 0.000) 1.276 7.884 ( 0.539 -0.539 0.000) 0.762 7.963 ( 2.123 -2.123 0.000) 3.003 8.010 ( 2.351 -2.351 0.000) 3.325 8.102 ( 4.037 -4.037 0.000) 5.709 8.303 ( 1.200 -1.200 0.000) 1.696 8.678 ( -2.028 2.028 0.000) 2.868 8.899 ( -10.149 10.149 0.000) 14.353 9.094 ( -7.112 7.112 0.000) 10.057 9.991 ( -1.813 1.813 0.000) 2.564 10.363 ( -9.591 9.591 0.000) 13.564 10.365 ( -7.337 7.337 0.000) 10.376 ======================= Grid point 28 (18/29) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.801 ( 0.000 -0.000 17.520) 17.520 1.801 ( 0.000 -0.000 17.520) 17.520 2.404 ( -0.000 0.000 -0.645) 0.645 2.404 ( -0.000 0.000 -0.645) 0.645 2.625 ( 0.000 -0.000 20.420) 20.420 2.678 ( -0.000 0.000 -5.572) 5.572 2.678 ( -0.000 0.000 -5.572) 5.572 2.703 ( 0.000 -0.000 8.243) 8.243 3.260 ( 0.000 -0.000 11.495) 11.495 3.260 ( 0.000 -0.000 11.495) 11.495 3.277 ( 0.000 -0.000 1.012) 1.012 3.306 ( -0.000 0.000 -0.055) 0.055 3.426 ( 0.000 -0.000 16.468) 16.468 3.666 ( 0.000 -0.000 12.616) 12.616 3.958 ( 0.000 -0.000 0.860) 0.860 3.958 ( 0.000 -0.000 0.860) 0.860 4.216 ( -0.000 0.000 -8.929) 8.929 4.286 ( 0.000 -0.000 17.972) 17.972 4.530 ( -0.000 0.000 -19.874) 19.874 4.938 ( -0.000 0.000 -5.181) 5.181 4.950 ( -0.000 0.000 -3.275) 3.275 4.950 ( -0.000 0.000 -3.275) 3.275 6.341 ( 0.000 -0.000 3.250) 3.250 6.519 ( -0.000 0.000 -3.727) 3.727 6.520 ( 0.000 -0.000 5.906) 5.906 6.520 ( 0.000 -0.000 5.906) 5.906 6.894 ( 0.000 -0.000 8.862) 8.862 7.468 ( -0.000 0.000 -13.352) 13.352 7.504 ( 0.000 -0.000 2.822) 2.822 7.504 ( 0.000 -0.000 2.822) 2.822 7.806 ( -0.000 0.000 -2.078) 2.078 7.806 ( -0.000 0.000 -2.078) 2.078 8.033 ( 0.000 -0.000 10.115) 10.115 8.189 ( 0.000 -0.000 7.080) 7.080 8.189 ( 0.000 -0.000 7.080) 7.080 8.237 ( 0.000 -0.000 0.159) 0.159 8.810 ( 0.000 -0.000 2.875) 2.875 8.856 ( -0.000 0.000 -18.124) 18.124 8.856 ( -0.000 0.000 -18.124) 18.124 9.546 ( -0.000 0.000 -22.968) 22.968 10.219 ( -0.000 0.000 -2.950) 2.950 10.321 ( -0.000 0.000 -8.658) 8.658 ======================= Grid point 29 (19/29) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.984 ( 0.029 -0.029 11.674) 11.674 2.030 ( -3.188 3.188 13.905) 14.618 2.292 ( 8.016 -8.016 -1.501) 11.435 2.386 ( -0.235 0.235 -3.045) 3.063 2.553 ( 3.493 -3.493 -4.902) 6.959 2.610 ( 1.441 -1.441 -0.893) 2.225 2.764 ( 1.724 -1.724 5.437) 5.958 2.808 ( -0.246 0.246 2.798) 2.820 3.282 ( 2.656 -2.656 8.142) 8.966 3.350 ( 0.686 -0.686 14.020) 14.053 3.350 ( -4.025 4.025 0.117) 5.693 3.394 ( -1.509 1.509 2.592) 3.357 3.742 ( 5.199 -5.199 -1.006) 7.421 3.764 ( -4.542 4.542 12.312) 13.886 3.886 ( 3.143 -3.143 0.745) 4.506 3.983 ( -3.871 3.871 3.632) 6.570 4.224 ( -7.790 7.790 -5.119) 12.148 4.278 ( -0.254 0.254 -18.904) 18.908 4.497 ( -0.148 0.148 13.671) 13.672 4.792 ( 3.564 -3.564 -8.628) 9.992 4.895 ( 2.332 -2.332 -2.096) 3.908 4.914 ( 0.598 -0.598 -1.273) 1.528 6.377 ( 0.464 -0.464 3.359) 3.423 6.457 ( 1.102 -1.102 -2.825) 3.226 6.535 ( 2.687 -2.687 3.007) 4.845 6.610 ( -2.502 2.502 2.501) 4.333 7.047 ( -0.550 0.550 5.661) 5.714 7.235 ( 3.429 -3.429 -3.962) 6.262 7.522 ( 1.683 -1.683 2.747) 3.634 7.570 ( -1.907 1.907 -2.301) 3.545 7.786 ( -0.438 0.438 -1.777) 1.882 7.813 ( -2.858 2.858 -1.071) 4.181 8.113 ( 3.961 -3.961 4.838) 7.402 8.232 ( -1.191 1.191 5.671) 5.916 8.276 ( 1.765 -1.765 9.606) 9.925 8.345 ( -1.809 1.809 7.832) 8.239 8.616 ( 1.727 -1.727 -13.163) 13.388 8.616 ( 1.352 -1.352 -15.970) 16.084 8.883 ( -0.572 0.572 6.412) 6.463 9.344 ( -7.596 7.596 -23.341) 25.695 10.200 ( 0.127 -0.127 -0.593) 0.620 10.234 ( 0.526 -0.526 -3.912) 3.982 ======================= Grid point 30 (20/29) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.004 ( 13.604 -13.604 0.000) 19.238 2.062 ( -0.086 0.086 0.000) 0.122 2.265 ( -5.653 5.653 0.000) 7.994 2.341 ( 0.113 -0.113 0.000) 0.160 2.450 ( 1.883 -1.883 0.000) 2.662 2.507 ( 8.066 -8.066 0.000) 11.407 2.739 ( 3.261 -3.261 0.000) 4.612 2.800 ( -0.336 0.336 0.000) 0.476 3.343 ( 2.750 -2.750 0.000) 3.889 3.353 ( 1.610 -1.610 0.000) 2.277 3.459 ( -3.173 3.173 0.000) 4.487 3.546 ( -6.605 6.605 0.000) 9.341 3.577 ( 2.370 -2.370 0.000) 3.352 3.618 ( 8.518 -8.518 0.000) 12.046 3.974 ( 4.491 -4.491 0.000) 6.351 4.099 ( -2.218 2.218 0.000) 3.137 4.235 ( -7.881 7.881 0.000) 11.146 4.423 ( -9.456 9.456 0.000) 13.373 4.566 ( 3.779 -3.779 0.000) 5.344 4.638 ( 1.535 -1.535 0.000) 2.170 4.802 ( 3.478 -3.478 0.000) 4.919 4.890 ( 0.678 -0.678 0.000) 0.958 6.384 ( 1.586 -1.586 0.000) 2.243 6.408 ( 0.568 -0.568 0.000) 0.803 6.500 ( 1.169 -1.169 0.000) 1.654 6.710 ( -4.668 4.668 0.000) 6.602 6.911 ( 8.122 -8.122 0.000) 11.486 7.283 ( -2.387 2.387 0.000) 3.376 7.464 ( 4.948 -4.948 0.000) 6.997 7.603 ( -3.215 3.215 0.000) 4.547 7.790 ( -0.797 0.797 0.000) 1.127 7.906 ( -4.347 4.347 0.000) 6.147 8.024 ( 4.509 -4.509 0.000) 6.377 8.237 ( 6.602 -6.602 0.000) 9.337 8.283 ( 1.509 -1.509 0.000) 2.134 8.445 ( 2.859 -2.859 0.000) 4.043 8.495 ( -3.666 3.666 0.000) 5.185 8.540 ( -4.258 4.258 0.000) 6.022 8.929 ( 1.013 -1.013 0.000) 1.433 9.464 ( -14.583 14.583 0.000) 20.624 10.193 ( -0.362 0.362 0.000) 0.512 10.211 ( -0.269 0.269 0.000) 0.380 ======================= Grid point 40 (21/29) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.066 ( -0.000 0.000 -0.000) 0.000 2.066 ( -0.000 0.000 -0.000) 0.000 2.365 ( 0.000 -0.000 0.000) 0.000 2.365 ( 0.000 -0.000 0.000) 0.000 2.590 ( 0.000 -0.000 0.000) 0.000 2.590 ( 0.000 -0.000 0.000) 0.000 2.837 ( -0.000 0.000 -0.825) 0.825 2.837 ( 0.000 -0.000 0.825) 0.825 3.298 ( -0.000 0.000 -0.621) 0.621 3.298 ( 0.000 -0.000 0.621) 0.621 3.451 ( 0.000 -0.000 0.000) 0.000 3.451 ( 0.000 -0.000 0.000) 0.000 3.922 ( 0.000 -0.000 0.000) 0.000 3.922 ( 0.000 -0.000 0.000) 0.000 3.965 ( -0.000 0.000 -11.485) 11.485 3.965 ( 0.000 -0.000 11.485) 11.485 3.969 ( -0.000 0.000 -24.928) 24.928 3.969 ( 0.000 -0.000 24.928) 24.928 4.690 ( -0.000 0.000 -14.267) 14.267 4.690 ( 0.000 -0.000 14.267) 14.267 4.913 ( 0.000 -0.000 0.000) 0.000 4.913 ( 0.000 -0.000 0.000) 0.000 6.426 ( -0.000 0.000 -3.721) 3.721 6.426 ( 0.000 -0.000 3.721) 3.721 6.600 ( 0.000 -0.000 0.000) 0.000 6.600 ( 0.000 -0.000 0.000) 0.000 7.150 ( -0.000 0.000 -11.981) 11.981 7.150 ( 0.000 -0.000 11.982) 11.982 7.560 ( 0.000 -0.000 0.000) 0.000 7.560 ( 0.000 -0.000 0.000) 0.000 7.768 ( -0.000 0.000 -0.000) 0.000 7.768 ( -0.000 0.000 -0.000) 0.000 8.236 ( -0.000 0.000 -3.109) 3.109 8.236 ( 0.000 -0.000 3.109) 3.109 8.445 ( -0.000 0.000 -0.000) 0.000 8.445 ( -0.000 0.000 -0.000) 0.000 8.448 ( 0.000 -0.000 0.000) 0.000 8.448 ( 0.000 -0.000 0.000) 0.000 9.005 ( -0.000 0.000 -16.555) 16.555 9.005 ( 0.000 -0.000 16.555) 16.555 10.207 ( -0.000 0.000 -1.421) 1.421 10.207 ( 0.000 -0.000 1.421) 1.421 ======================= Grid point 90 (22/29) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( 0.000 -3.518 25.125) 25.370 1.466 ( 0.000 12.904 20.807) 24.484 2.155 ( 0.000 15.429 25.404) 29.722 2.243 ( -0.000 -8.238 1.546) 8.382 2.379 ( -0.000 -0.860 0.073) 0.863 2.507 ( -0.000 -1.902 1.240) 2.271 2.628 ( -0.000 -10.871 3.698) 11.482 2.774 ( -0.000 -0.032 -1.402) 1.402 2.959 ( 0.000 5.592 -2.610) 6.171 3.051 ( 0.000 1.476 6.095) 6.271 3.217 ( 0.000 -1.194 7.930) 8.019 3.410 ( 0.000 5.001 1.784) 5.310 3.425 ( 0.000 10.874 -0.809) 10.904 3.646 ( 0.000 7.357 11.683) 13.807 3.696 ( 0.000 6.351 7.607) 9.909 3.773 ( 0.000 -1.736 9.847) 9.999 3.980 ( 0.000 6.998 16.673) 18.082 4.461 ( -0.000 3.839 -5.501) 6.708 4.828 ( -0.000 -2.551 0.922) 2.712 4.866 ( -0.000 -7.852 -7.313) 10.730 5.017 ( -0.000 -4.010 -5.814) 7.062 5.033 ( -0.000 -3.320 -6.397) 7.207 6.268 ( 0.000 0.234 2.401) 2.412 6.371 ( 0.000 0.554 3.112) 3.161 6.415 ( 0.000 3.881 5.867) 7.034 6.596 ( -0.000 -1.211 -2.695) 2.955 6.802 ( 0.000 6.333 7.535) 9.843 7.280 ( -0.000 -11.144 -3.439) 11.663 7.420 ( -0.000 -3.060 -0.238) 3.069 7.798 ( -0.000 1.922 -5.046) 5.399 7.851 ( -0.000 0.347 -0.899) 0.964 7.890 ( 0.000 3.160 -0.370) 3.182 7.926 ( 0.000 3.219 1.652) 3.618 7.983 ( -0.000 -5.709 1.871) 6.008 8.069 ( 0.000 0.238 4.740) 4.746 8.301 ( -0.000 -0.691 -4.013) 4.072 8.710 ( 0.000 -0.728 3.041) 3.127 9.133 ( -0.000 -8.767 -13.752) 16.309 9.230 ( -0.000 -3.714 -12.865) 13.391 9.936 ( 0.000 4.455 0.642) 4.501 10.510 ( -0.000 -1.098 -18.617) 18.649 10.539 ( -0.000 -5.893 -12.225) 13.571 ======================= Grid point 91 (23/29) ======================= q-point: ( 0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.475 ( -4.321 0.803 22.220) 22.650 1.820 ( 6.635 13.399 17.857) 23.290 2.105 ( 9.776 -7.363 -0.927) 12.273 2.279 ( 10.835 -5.009 3.587) 12.464 2.491 ( -3.183 -2.950 -1.223) 4.509 2.558 ( -4.616 4.193 7.433) 9.703 2.606 ( -2.777 -5.932 6.091) 8.945 2.706 ( 5.631 3.655 0.805) 6.761 2.994 ( 12.231 1.696 7.356) 14.373 3.202 ( -13.306 9.262 2.304) 16.375 3.441 ( -9.807 2.191 3.987) 10.811 3.509 ( -5.200 1.031 4.750) 7.118 3.544 ( -2.490 6.976 -1.218) 7.506 3.714 ( 4.300 -3.545 7.584) 9.411 3.834 ( -2.639 0.088 1.677) 3.128 3.953 ( -1.730 9.001 6.313) 11.129 4.244 ( 3.776 8.391 11.941) 15.074 4.459 ( -2.813 3.295 -2.870) 5.197 4.594 ( 4.504 -7.306 -10.670) 13.694 4.803 ( 3.348 -6.226 0.941) 7.132 4.880 ( 1.115 -2.864 -6.696) 7.367 4.922 ( -1.156 -3.647 -4.255) 5.722 6.296 ( 1.222 0.466 2.609) 2.918 6.402 ( -1.038 -0.534 1.304) 1.750 6.484 ( 3.998 0.983 1.061) 4.252 6.624 ( -7.343 2.878 1.733) 8.075 7.021 ( 0.803 7.632 7.817) 10.955 7.083 ( 1.222 -8.246 -1.865) 8.542 7.369 ( 2.591 -4.046 0.912) 4.891 7.757 ( -0.776 1.114 -5.265) 5.437 7.855 ( 0.390 1.617 -0.324) 1.695 7.917 ( 0.746 -4.669 1.651) 5.008 7.943 ( -1.759 3.442 -0.854) 3.958 7.991 ( 0.900 0.512 4.431) 4.550 8.129 ( 3.943 1.169 7.192) 8.285 8.314 ( -2.609 2.691 1.518) 4.043 8.683 ( 1.977 -3.688 -1.458) 4.431 8.869 ( -0.198 -6.864 -11.925) 13.761 9.000 ( 5.865 -2.534 -10.007) 11.873 9.988 ( -8.693 2.844 -8.326) 12.368 10.306 ( -1.677 -2.265 -11.888) 12.218 10.338 ( 0.599 -4.361 -8.047) 9.173 ======================= Grid point 92 (24/29) ======================= q-point: (-0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.789 ( 6.201 -0.000 6.201) 8.769 1.840 ( 7.396 0.000 7.396) 10.459 2.049 ( 10.968 -0.000 10.968) 15.510 2.127 ( 11.855 0.000 11.855) 16.766 2.492 ( -3.641 0.000 -3.641) 5.149 2.575 ( 0.359 0.000 0.359) 0.507 2.636 ( 2.057 -0.000 2.057) 2.909 2.765 ( -1.084 -0.000 -1.084) 1.532 2.971 ( 10.930 0.000 10.930) 15.458 3.436 ( -4.968 -0.000 -4.968) 7.025 3.517 ( -0.130 0.000 -0.130) 0.183 3.590 ( -3.275 0.000 -3.275) 4.632 3.611 ( -2.241 -0.000 -2.241) 3.169 3.668 ( 2.149 0.000 2.149) 3.039 3.909 ( -1.862 -0.000 -1.862) 2.633 4.053 ( 2.126 0.000 2.126) 3.007 4.303 ( 0.830 -0.000 0.830) 1.174 4.432 ( 3.431 0.000 3.431) 4.852 4.592 ( -0.264 -0.000 -0.264) 0.373 4.634 ( 1.914 0.000 1.914) 2.707 4.823 ( -2.646 0.000 -2.646) 3.743 4.880 ( -1.947 0.000 -1.947) 2.753 6.308 ( 2.226 0.000 2.226) 3.148 6.419 ( -0.050 0.000 -0.050) 0.070 6.454 ( 1.128 0.000 1.128) 1.595 6.764 ( -5.386 0.000 -5.386) 7.617 6.906 ( 2.027 -0.000 2.027) 2.866 7.240 ( 2.920 0.000 2.920) 4.129 7.272 ( 5.102 -0.000 5.102) 7.215 7.732 ( -3.644 0.000 -3.644) 5.154 7.868 ( 0.686 0.000 0.686) 0.970 7.881 ( 0.859 -0.000 0.859) 1.215 7.996 ( -0.436 0.000 -0.436) 0.617 8.009 ( 1.882 0.000 1.882) 2.662 8.160 ( 7.908 0.000 7.908) 11.184 8.398 ( -0.475 0.000 -0.475) 0.671 8.597 ( -0.474 0.000 -0.474) 0.671 8.741 ( -5.638 0.000 -5.638) 7.974 8.868 ( -0.225 0.000 -0.225) 0.318 10.009 ( -16.363 0.000 -16.363) 23.141 10.227 ( -0.910 -0.000 -0.910) 1.287 10.254 ( -3.179 0.000 -3.179) 4.496 ======================= Grid point 100 (25/29) ======================= q-point: ( 0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.744 ( 0.000 -3.137 20.702) 20.938 1.927 ( 0.000 9.608 15.984) 18.650 2.291 ( -0.000 -7.815 0.870) 7.863 2.360 ( -0.000 -2.772 -1.376) 3.095 2.557 ( -0.000 -6.356 0.965) 6.429 2.586 ( 0.000 -0.261 4.473) 4.481 2.720 ( -0.000 0.166 -0.631) 0.653 2.741 ( 0.000 -2.165 4.314) 4.827 3.055 ( 0.000 -1.299 13.331) 13.395 3.279 ( 0.000 1.508 11.037) 11.140 3.372 ( 0.000 3.765 2.956) 4.787 3.410 ( 0.000 8.282 -0.464) 8.295 3.550 ( 0.000 1.009 12.140) 12.181 3.812 ( 0.000 6.851 2.149) 7.181 3.844 ( -0.000 -6.604 -4.444) 7.960 3.955 ( 0.000 3.039 11.194) 11.599 4.322 ( -0.000 5.090 -6.607) 8.341 4.340 ( 0.000 4.859 13.433) 14.285 4.513 ( -0.000 -1.793 -15.618) 15.721 4.853 ( -0.000 -3.551 -5.116) 6.228 4.901 ( -0.000 -3.720 -3.042) 4.805 4.908 ( -0.000 -5.031 -2.589) 5.659 6.337 ( 0.000 -0.057 3.109) 3.110 6.438 ( -0.000 -2.828 2.005) 3.466 6.533 ( -0.000 -1.085 -1.596) 1.930 6.555 ( 0.000 2.588 4.232) 4.961 7.023 ( 0.000 8.850 8.738) 12.437 7.206 ( -0.000 -11.556 -2.413) 11.805 7.450 ( -0.000 -3.800 2.518) 4.559 7.657 ( -0.000 3.709 -5.611) 6.726 7.826 ( 0.000 2.032 -1.090) 2.305 7.847 ( 0.000 3.880 -1.951) 4.343 8.049 ( 0.000 0.126 6.462) 6.463 8.055 ( -0.000 -7.982 4.109) 8.977 8.229 ( 0.000 2.843 8.989) 9.428 8.295 ( 0.000 2.688 3.474) 4.393 8.719 ( -0.000 -4.682 -4.946) 6.811 8.773 ( -0.000 -4.792 -14.778) 15.536 8.920 ( -0.000 2.332 -7.679) 8.026 9.666 ( -0.000 6.026 -22.927) 23.705 10.220 ( -0.000 -0.022 -3.340) 3.340 10.289 ( -0.000 -2.381 -7.120) 7.508 ======================= Grid point 101 (26/29) ======================= q-point: ( 0.62 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.963 ( -0.069 -0.718 14.853) 14.870 2.079 ( 14.018 -6.531 -0.158) 15.465 2.189 ( 2.561 8.615 10.425) 13.765 2.368 ( -4.768 -1.783 -0.938) 5.176 2.449 ( 4.262 -7.490 0.085) 8.618 2.547 ( 3.172 1.613 -4.346) 5.617 2.720 ( 0.755 -2.560 0.837) 2.797 2.744 ( -2.308 -3.619 1.708) 4.620 3.205 ( 3.687 -1.212 10.973) 11.639 3.420 ( -0.691 4.454 10.945) 11.837 3.474 ( -2.519 3.408 -0.924) 4.338 3.487 ( -0.663 4.938 -2.331) 5.501 3.598 ( 3.495 -5.337 -4.063) 7.564 3.718 ( 0.790 -4.681 -3.220) 5.736 3.883 ( -2.207 1.554 5.032) 5.710 4.133 ( 3.670 3.006 7.176) 8.602 4.240 ( -4.416 -0.005 -9.348) 10.339 4.420 ( -4.519 2.681 -3.735) 6.447 4.543 ( -0.031 5.558 7.732) 9.522 4.720 ( 4.491 -1.827 -6.035) 7.741 4.796 ( 1.703 -3.699 -1.160) 4.234 4.855 ( -2.494 -3.800 -1.064) 4.668 6.364 ( 1.339 -0.358 2.676) 3.013 6.422 ( 0.141 -1.016 -0.785) 1.291 6.489 ( 1.938 -1.037 1.341) 2.575 6.637 ( -6.528 -0.106 -1.921) 6.806 7.024 ( 10.301 -1.511 0.953) 10.455 7.237 ( -3.851 3.243 4.072) 6.475 7.430 ( 3.138 -4.181 4.059) 6.619 7.626 ( -2.648 1.456 -5.083) 5.913 7.839 ( 2.187 4.268 -0.677) 4.844 7.922 ( -3.345 5.604 -0.348) 6.536 7.987 ( 2.277 -6.679 3.048) 7.687 8.083 ( -1.836 -6.861 1.848) 7.339 8.343 ( 5.597 1.395 7.884) 9.769 8.399 ( -0.681 2.336 5.025) 5.583 8.567 ( 0.604 -1.545 -7.215) 7.404 8.600 ( -2.293 0.028 -9.090) 9.375 8.913 ( 4.631 1.156 5.779) 7.495 9.536 ( -15.249 5.198 -20.619) 26.167 10.199 ( -0.363 0.221 -1.053) 1.136 10.214 ( -0.545 -0.896 -2.055) 2.307 ======================= Grid point 102 (27/29) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.752 ( 19.979 -5.367 -0.000) 20.687 2.120 ( 1.909 4.808 -0.000) 5.173 2.219 ( 12.809 -12.828 0.000) 18.128 2.311 ( -3.373 0.415 0.000) 3.398 2.406 ( -0.320 4.876 -0.000) 4.887 2.548 ( 3.702 7.476 -0.000) 8.343 2.654 ( 3.585 -2.646 -0.000) 4.456 2.757 ( -3.419 -2.720 0.000) 4.369 3.197 ( 3.110 -8.262 0.000) 8.828 3.314 ( 10.499 -1.365 -0.000) 10.587 3.466 ( 8.092 -3.665 -0.000) 8.883 3.544 ( 4.720 1.706 -0.000) 5.019 3.564 ( -2.167 -2.227 0.000) 3.107 3.693 ( -8.714 5.376 0.000) 10.239 3.849 ( 6.244 -2.601 -0.000) 6.764 4.105 ( 5.339 -3.694 -0.000) 6.492 4.356 ( -12.035 2.620 0.000) 12.317 4.468 ( -4.085 -0.098 0.000) 4.086 4.521 ( 8.600 -8.370 -0.000) 12.000 4.714 ( -1.098 10.095 -0.000) 10.154 4.796 ( -2.157 3.685 -0.000) 4.270 4.845 ( -3.467 -2.177 0.000) 4.094 6.348 ( 2.471 -1.078 -0.000) 2.696 6.402 ( 0.915 0.302 -0.000) 0.963 6.500 ( -1.174 1.033 0.000) 1.564 6.645 ( -1.516 -5.061 0.000) 5.283 6.965 ( 4.896 7.968 -0.000) 9.352 7.254 ( 4.108 -8.435 0.000) 9.382 7.365 ( 3.573 1.913 -0.000) 4.053 7.675 ( -5.696 1.763 0.000) 5.963 7.866 ( 2.707 5.698 -0.000) 6.308 7.913 ( 1.496 -4.203 0.000) 4.461 7.981 ( -0.673 -3.369 0.000) 3.436 8.026 ( -0.488 -1.643 0.000) 1.714 8.289 ( 9.817 -1.346 -0.000) 9.909 8.366 ( 3.897 -3.192 -0.000) 5.037 8.604 ( -4.061 4.656 -0.000) 6.178 8.657 ( -9.120 4.874 0.000) 10.340 8.942 ( -2.293 0.556 0.000) 2.360 9.705 ( -20.652 4.079 0.000) 21.051 10.216 ( -2.018 0.230 0.000) 2.031 10.226 ( -3.497 2.278 0.000) 4.174 ======================= Grid point 109 (28/29) ======================= q-point: (-0.38 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.115 ( 0.000 2.532 -6.307) 6.796 2.115 ( 0.000 2.532 6.307) 6.796 2.301 ( 0.000 -3.221 -2.567) 4.118 2.301 ( 0.000 -3.221 2.567) 4.118 2.533 ( 0.000 -3.236 -1.305) 3.489 2.533 ( 0.000 -3.236 1.305) 3.489 2.788 ( -0.000 -3.769 -2.293) 4.412 2.788 ( -0.000 -3.769 2.293) 4.412 3.374 ( -0.000 3.021 -5.311) 6.110 3.374 ( 0.000 3.021 5.311) 6.110 3.421 ( -0.000 0.598 -2.951) 3.011 3.421 ( 0.000 0.598 2.951) 3.011 3.732 ( 0.000 -6.295 -0.652) 6.329 3.732 ( 0.000 -6.295 0.652) 6.329 3.997 ( -0.000 1.705 -18.056) 18.136 3.997 ( 0.000 1.705 18.056) 18.136 4.209 ( 0.000 8.798 -9.453) 12.914 4.209 ( 0.000 8.798 9.453) 12.914 4.650 ( -0.000 -1.409 -11.248) 11.336 4.650 ( 0.000 -1.409 11.248) 11.336 4.871 ( 0.000 -3.601 -0.098) 3.602 4.871 ( 0.000 -3.601 0.098) 3.602 6.413 ( -0.000 -0.800 -2.932) 3.039 6.413 ( 0.000 -0.800 2.932) 3.039 6.569 ( 0.000 -2.184 -2.167) 3.077 6.569 ( 0.000 -2.184 2.167) 3.077 7.160 ( 0.000 0.826 -1.588) 1.790 7.160 ( 0.000 0.826 1.588) 1.790 7.538 ( -0.000 -1.165 -4.323) 4.477 7.538 ( 0.000 -1.165 4.323) 4.477 7.814 ( 0.000 3.855 -0.202) 3.861 7.814 ( 0.000 3.855 0.202) 3.861 8.143 ( 0.000 -6.773 -0.273) 6.779 8.143 ( 0.000 -6.773 0.273) 6.779 8.462 ( 0.000 0.936 -1.305) 1.606 8.462 ( 0.000 0.936 1.305) 1.606 8.466 ( 0.000 1.265 -1.615) 2.051 8.466 ( 0.000 1.265 1.615) 2.051 9.089 ( -0.000 5.071 -18.943) 19.610 9.089 ( 0.000 5.071 18.943) 19.610 10.200 ( -0.000 -0.498 -0.867) 1.000 10.200 ( 0.000 -0.498 0.867) 1.000 ======================= Grid point 180 (29/29) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.98e-04 5.98e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.122 ( -0.000 0.000 -5.341) 5.341 2.122 ( 0.000 -0.000 5.341) 5.341 2.293 ( 0.000 -0.000 -4.271) 4.271 2.293 ( 0.000 -0.000 4.271) 4.271 2.486 ( 0.000 0.000 -6.512) 6.512 2.486 ( 0.000 0.000 6.512) 6.512 2.717 ( -0.000 -0.000 -0.371) 0.371 2.717 ( 0.000 -0.000 0.371) 0.371 3.362 ( 0.000 0.000 -8.826) 8.826 3.362 ( 0.000 -0.000 8.826) 8.826 3.518 ( -0.000 -0.000 -1.199) 1.199 3.518 ( 0.000 -0.000 1.199) 1.199 3.628 ( -0.000 0.000 -5.066) 5.066 3.628 ( 0.000 -0.000 5.066) 5.066 4.022 ( 0.000 0.000 -12.158) 12.158 4.022 ( 0.000 -0.000 12.158) 12.158 4.306 ( 0.000 -0.000 -8.517) 8.517 4.306 ( 0.000 -0.000 8.517) 8.517 4.685 ( 0.000 0.000 -4.285) 4.285 4.685 ( 0.000 0.000 4.285) 4.285 4.774 ( 0.000 -0.000 -0.282) 0.282 4.774 ( 0.000 -0.000 0.282) 0.282 6.401 ( -0.000 -0.000 -1.433) 1.433 6.401 ( 0.000 -0.000 1.433) 1.433 6.534 ( 0.000 -0.000 -4.191) 4.191 6.534 ( 0.000 -0.000 4.191) 4.191 7.174 ( 0.000 0.000 -7.758) 7.758 7.174 ( 0.000 -0.000 7.758) 7.758 7.523 ( 0.000 -0.000 -6.521) 6.521 7.523 ( 0.000 -0.000 6.521) 6.521 7.945 ( 0.000 0.000 -2.101) 2.101 7.945 ( 0.000 -0.000 2.101) 2.101 7.968 ( 0.000 -0.000 -3.525) 3.525 7.968 ( 0.000 0.000 3.525) 3.525 8.476 ( -0.000 -0.000 -5.460) 5.460 8.476 ( 0.000 -0.000 5.460) 5.460 8.484 ( -0.000 0.000 -5.014) 5.014 8.484 ( 0.000 0.000 5.014) 5.014 9.164 ( 0.000 -0.000 -18.736) 18.736 9.164 ( 0.000 -0.000 18.736) 18.736 10.192 ( -0.000 -0.000 -0.178) 0.178 10.192 ( 0.000 -0.000 0.178) 0.178 =================== 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 10.0 445.403 445.403 445.403 -0.000 -0.000 0.000 3/21504 20.0 143.306 143.306 143.306 -0.000 -0.000 0.000 3/21504 30.0 65.070 65.070 65.070 -0.000 -0.000 0.000 3/21504 40.0 38.054 38.054 38.054 -0.000 -0.000 0.000 3/21504 50.0 25.279 25.279 25.279 -0.000 -0.000 0.000 3/21504 60.0 18.076 18.076 18.076 -0.000 -0.000 0.000 3/21504 70.0 13.646 13.646 13.646 -0.000 -0.000 0.000 3/21504 80.0 10.760 10.760 10.760 -0.000 -0.000 0.000 3/21504 90.0 8.790 8.790 8.790 -0.000 -0.000 0.000 3/21504 100.0 7.387 7.387 7.387 -0.000 -0.000 0.000 3/21504 110.0 6.352 6.352 6.352 -0.000 -0.000 0.000 3/21504 120.0 5.564 5.564 5.564 -0.000 -0.000 0.000 3/21504 130.0 4.947 4.947 4.947 -0.000 -0.000 0.000 3/21504 140.0 4.454 4.454 4.454 -0.000 -0.000 0.000 3/21504 150.0 4.051 4.051 4.051 -0.000 -0.000 0.000 3/21504 160.0 3.716 3.716 3.716 -0.000 -0.000 0.000 3/21504 170.0 3.433 3.433 3.433 -0.000 -0.000 0.000 3/21504 180.0 3.192 3.192 3.192 -0.000 -0.000 0.000 3/21504 190.0 2.984 2.984 2.984 -0.000 -0.000 0.000 3/21504 200.0 2.802 2.802 2.802 -0.000 -0.000 0.000 3/21504 210.0 2.641 2.641 2.641 -0.000 -0.000 0.000 3/21504 220.0 2.499 2.499 2.499 -0.000 -0.000 0.000 3/21504 230.0 2.372 2.372 2.372 -0.000 -0.000 0.000 3/21504 240.0 2.258 2.258 2.258 -0.000 -0.000 0.000 3/21504 250.0 2.154 2.154 2.154 -0.000 -0.000 0.000 3/21504 260.0 2.061 2.061 2.061 -0.000 -0.000 0.000 3/21504 270.0 1.975 1.975 1.975 -0.000 -0.000 0.000 3/21504 280.0 1.896 1.896 1.896 -0.000 -0.000 0.000 3/21504 290.0 1.824 1.824 1.824 -0.000 -0.000 0.000 3/21504 300.0 1.757 1.757 1.757 -0.000 -0.000 0.000 3/21504 310.0 1.695 1.695 1.695 -0.000 -0.000 0.000 3/21504 320.0 1.637 1.637 1.637 -0.000 -0.000 0.000 3/21504 330.0 1.583 1.583 1.583 -0.000 -0.000 0.000 3/21504 340.0 1.533 1.533 1.533 -0.000 -0.000 0.000 3/21504 350.0 1.486 1.486 1.486 -0.000 -0.000 0.000 3/21504 360.0 1.442 1.442 1.442 -0.000 -0.000 0.000 3/21504 370.0 1.400 1.400 1.400 -0.000 -0.000 0.000 3/21504 380.0 1.361 1.361 1.361 -0.000 -0.000 0.000 3/21504 390.0 1.324 1.324 1.324 -0.000 -0.000 0.000 3/21504 400.0 1.289 1.289 1.289 -0.000 -0.000 0.000 3/21504 410.0 1.256 1.256 1.256 -0.000 -0.000 0.000 3/21504 420.0 1.225 1.225 1.225 -0.000 -0.000 0.000 3/21504 430.0 1.195 1.195 1.195 -0.000 -0.000 0.000 3/21504 440.0 1.167 1.167 1.167 -0.000 -0.000 0.000 3/21504 450.0 1.140 1.140 1.140 -0.000 -0.000 0.000 3/21504 460.0 1.114 1.114 1.114 -0.000 -0.000 0.000 3/21504 470.0 1.089 1.089 1.089 -0.000 -0.000 0.000 3/21504 480.0 1.066 1.066 1.066 -0.000 -0.000 0.000 3/21504 490.0 1.043 1.043 1.043 -0.000 -0.000 0.000 3/21504 500.0 1.022 1.022 1.022 -0.000 -0.000 0.000 3/21504 510.0 1.001 1.001 1.001 -0.000 -0.000 0.000 3/21504 520.0 0.981 0.981 0.981 -0.000 -0.000 0.000 3/21504 530.0 0.962 0.962 0.962 -0.000 -0.000 0.000 3/21504 540.0 0.944 0.944 0.944 -0.000 -0.000 0.000 3/21504 550.0 0.926 0.926 0.926 -0.000 -0.000 0.000 3/21504 560.0 0.909 0.909 0.909 -0.000 -0.000 0.000 3/21504 570.0 0.893 0.893 0.893 -0.000 -0.000 0.000 3/21504 580.0 0.877 0.877 0.877 -0.000 -0.000 0.000 3/21504 590.0 0.862 0.862 0.862 -0.000 -0.000 0.000 3/21504 600.0 0.847 0.847 0.847 -0.000 -0.000 0.000 3/21504 610.0 0.833 0.833 0.833 -0.000 -0.000 0.000 3/21504 620.0 0.819 0.819 0.819 -0.000 -0.000 0.000 3/21504 630.0 0.806 0.806 0.806 -0.000 -0.000 0.000 3/21504 640.0 0.793 0.793 0.793 -0.000 -0.000 0.000 3/21504 650.0 0.781 0.781 0.781 -0.000 -0.000 0.000 3/21504 660.0 0.769 0.769 0.769 -0.000 -0.000 0.000 3/21504 670.0 0.757 0.757 0.757 -0.000 -0.000 0.000 3/21504 680.0 0.746 0.746 0.746 -0.000 -0.000 0.000 3/21504 690.0 0.735 0.735 0.735 -0.000 -0.000 0.000 3/21504 700.0 0.724 0.724 0.724 -0.000 -0.000 0.000 3/21504 710.0 0.714 0.714 0.714 -0.000 -0.000 0.000 3/21504 720.0 0.704 0.704 0.704 -0.000 -0.000 0.000 3/21504 730.0 0.694 0.694 0.694 -0.000 -0.000 0.000 3/21504 740.0 0.684 0.684 0.684 -0.000 -0.000 0.000 3/21504 750.0 0.675 0.675 0.675 -0.000 -0.000 0.000 3/21504 760.0 0.666 0.666 0.666 -0.000 -0.000 0.000 3/21504 770.0 0.657 0.657 0.657 -0.000 -0.000 0.000 3/21504 780.0 0.649 0.649 0.649 -0.000 -0.000 0.000 3/21504 790.0 0.640 0.640 0.640 -0.000 -0.000 0.000 3/21504 800.0 0.632 0.632 0.632 -0.000 -0.000 0.000 3/21504 810.0 0.624 0.624 0.624 -0.000 -0.000 0.000 3/21504 820.0 0.617 0.617 0.617 -0.000 -0.000 0.000 3/21504 830.0 0.609 0.609 0.609 -0.000 -0.000 0.000 3/21504 840.0 0.602 0.602 0.602 -0.000 -0.000 0.000 3/21504 850.0 0.595 0.595 0.595 -0.000 -0.000 0.000 3/21504 860.0 0.588 0.588 0.588 -0.000 -0.000 0.000 3/21504 870.0 0.581 0.581 0.581 -0.000 -0.000 0.000 3/21504 880.0 0.574 0.574 0.574 -0.000 -0.000 0.000 3/21504 890.0 0.568 0.568 0.568 -0.000 -0.000 0.000 3/21504 900.0 0.561 0.561 0.561 -0.000 -0.000 0.000 3/21504 910.0 0.555 0.555 0.555 -0.000 -0.000 0.000 3/21504 920.0 0.549 0.549 0.549 -0.000 -0.000 0.000 3/21504 930.0 0.543 0.543 0.543 -0.000 -0.000 0.000 3/21504 940.0 0.537 0.537 0.537 -0.000 -0.000 0.000 3/21504 950.0 0.532 0.532 0.532 -0.000 -0.000 0.000 3/21504 960.0 0.526 0.526 0.526 -0.000 -0.000 0.000 3/21504 970.0 0.521 0.521 0.521 -0.000 -0.000 0.000 3/21504 980.0 0.515 0.515 0.515 -0.000 -0.000 0.000 3/21504 990.0 0.510 0.510 0.510 -0.000 -0.000 0.000 3/21504 1000.0 0.505 0.505 0.505 -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 05:14:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|