----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:45:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.376898444999999 5.376898444999999 b 5.376898444999999 0.000000000000000 5.376898444999999 c 5.376898444999999 5.376898444999999 0.000000000000000 Atomic positions (fractional): *1 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 2 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 3 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 4 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 5 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 6 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 *7 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 *8 O 0.79940325861434 0.20059674138566 0.20059674138566 15.999 *9 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 10 O 0.20059674138566 0.20059674138566 0.79940325861434 15.999 11 O 0.79940325861434 0.20059674138566 0.79940325861434 15.999 12 O 0.20059674138566 0.79940325861434 0.20059674138566 15.999 13 O 0.79940325861434 0.79940325861434 0.20059674138566 15.999 14 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 15 O 0.20059674138566 0.79940325861434 0.79940325861434 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.753796889999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.753796889999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.753796889999998 Atomic positions (fractional): *1 Ba 0.00000000000000 0.25000000000000 0.75000000000000 137.327 > 1 2 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 2 3 Ba 0.75000000000000 0.00000000000000 0.75000000000000 137.327 > 3 4 Ba 0.25000000000000 0.00000000000000 0.75000000000000 137.327 > 4 5 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 5 6 Ba 0.00000000000000 0.75000000000000 0.75000000000000 137.327 > 6 7 Ba 0.00000000000000 0.75000000000000 0.25000000000000 137.327 > 1 8 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 2 9 Ba 0.75000000000000 0.50000000000000 0.25000000000000 137.327 > 3 10 Ba 0.25000000000000 0.50000000000000 0.25000000000000 137.327 > 4 11 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 5 12 Ba 0.00000000000000 0.25000000000000 0.25000000000000 137.327 > 6 13 Ba 0.50000000000000 0.25000000000000 0.25000000000000 137.327 > 1 14 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 2 15 Ba 0.25000000000000 0.00000000000000 0.25000000000000 137.327 > 3 16 Ba 0.75000000000000 0.00000000000000 0.25000000000000 137.327 > 4 17 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 5 18 Ba 0.50000000000000 0.75000000000000 0.25000000000000 137.327 > 6 19 Ba 0.50000000000000 0.75000000000000 0.75000000000000 137.327 > 1 20 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 2 21 Ba 0.25000000000000 0.50000000000000 0.75000000000000 137.327 > 3 22 Ba 0.75000000000000 0.50000000000000 0.75000000000000 137.327 > 4 23 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 5 24 Ba 0.50000000000000 0.25000000000000 0.75000000000000 137.327 > 6 *25 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 > 7 26 Zr 0.00000000000000 0.50000000000000 0.50000000000000 91.224 > 7 27 Zr 0.50000000000000 0.00000000000000 0.50000000000000 91.224 > 7 28 Zr 0.50000000000000 0.50000000000000 0.00000000000000 91.224 > 7 *29 O 0.20059674138566 0.00000000000000 0.00000000000000 15.999 > 8 *30 O 0.25000000000000 0.25000000000000 0.75000000000000 15.999 > 9 31 O 0.50000000000000 0.00000000000000 0.70059674138566 15.999 > 10 32 O 0.50000000000000 0.29940325861434 0.00000000000000 15.999 > 11 33 O 0.50000000000000 0.70059674138566 0.00000000000000 15.999 > 12 34 O 0.00000000000000 0.00000000000000 0.79940325861434 15.999 > 13 35 O 0.25000000000000 0.75000000000000 0.75000000000000 15.999 > 14 36 O 0.79940325861434 0.00000000000000 0.00000000000000 15.999 > 15 37 O 0.20059674138566 0.50000000000000 0.50000000000000 15.999 > 8 38 O 0.25000000000000 0.75000000000000 0.25000000000000 15.999 > 9 39 O 0.50000000000000 0.50000000000000 0.20059674138566 15.999 > 10 40 O 0.50000000000000 0.79940325861434 0.50000000000000 15.999 > 11 41 O 0.50000000000000 0.20059674138566 0.50000000000000 15.999 > 12 42 O 0.00000000000000 0.50000000000000 0.29940325861434 15.999 > 13 43 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 > 14 44 O 0.79940325861434 0.50000000000000 0.50000000000000 15.999 > 15 45 O 0.70059674138566 0.00000000000000 0.50000000000000 15.999 > 8 46 O 0.75000000000000 0.25000000000000 0.25000000000000 15.999 > 9 47 O 0.00000000000000 0.00000000000000 0.20059674138566 15.999 > 10 48 O 0.00000000000000 0.29940325861434 0.50000000000000 15.999 > 11 49 O 0.00000000000000 0.70059674138566 0.50000000000000 15.999 > 12 50 O 0.50000000000000 0.00000000000000 0.29940325861434 15.999 > 13 51 O 0.75000000000000 0.75000000000000 0.25000000000000 15.999 > 14 52 O 0.29940325861434 0.00000000000000 0.50000000000000 15.999 > 15 53 O 0.70059674138566 0.50000000000000 0.00000000000000 15.999 > 8 54 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 > 9 55 O 0.00000000000000 0.50000000000000 0.70059674138566 15.999 > 10 56 O 0.00000000000000 0.79940325861434 0.00000000000000 15.999 > 11 57 O 0.00000000000000 0.20059674138566 0.00000000000000 15.999 > 12 58 O 0.50000000000000 0.50000000000000 0.79940325861434 15.999 > 13 59 O 0.75000000000000 0.25000000000000 0.75000000000000 15.999 > 14 60 O 0.29940325861434 0.50000000000000 0.00000000000000 15.999 > 15 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.753796889999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.753796889999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.753796889999998 Atomic positions (fractional): *1 Ba 0.00000000000000 0.25000000000000 0.75000000000000 137.327 > 1 2 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 2 3 Ba 0.75000000000000 0.00000000000000 0.75000000000000 137.327 > 3 4 Ba 0.25000000000000 0.00000000000000 0.75000000000000 137.327 > 4 5 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 5 6 Ba 0.00000000000000 0.75000000000000 0.75000000000000 137.327 > 6 7 Ba 0.00000000000000 0.75000000000000 0.25000000000000 137.327 > 1 8 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 2 9 Ba 0.75000000000000 0.50000000000000 0.25000000000000 137.327 > 3 10 Ba 0.25000000000000 0.50000000000000 0.25000000000000 137.327 > 4 11 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 5 12 Ba 0.00000000000000 0.25000000000000 0.25000000000000 137.327 > 6 13 Ba 0.50000000000000 0.25000000000000 0.25000000000000 137.327 > 1 14 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 2 15 Ba 0.25000000000000 0.00000000000000 0.25000000000000 137.327 > 3 16 Ba 0.75000000000000 0.00000000000000 0.25000000000000 137.327 > 4 17 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 5 18 Ba 0.50000000000000 0.75000000000000 0.25000000000000 137.327 > 6 19 Ba 0.50000000000000 0.75000000000000 0.75000000000000 137.327 > 1 20 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 2 21 Ba 0.25000000000000 0.50000000000000 0.75000000000000 137.327 > 3 22 Ba 0.75000000000000 0.50000000000000 0.75000000000000 137.327 > 4 23 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 5 24 Ba 0.50000000000000 0.25000000000000 0.75000000000000 137.327 > 6 *25 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 > 7 26 Zr 0.00000000000000 0.50000000000000 0.50000000000000 91.224 > 7 27 Zr 0.50000000000000 0.00000000000000 0.50000000000000 91.224 > 7 28 Zr 0.50000000000000 0.50000000000000 0.00000000000000 91.224 > 7 *29 O 0.20059674138566 0.00000000000000 0.00000000000000 15.999 > 8 *30 O 0.25000000000000 0.25000000000000 0.75000000000000 15.999 > 9 31 O 0.50000000000000 0.00000000000000 0.70059674138566 15.999 > 10 32 O 0.50000000000000 0.29940325861434 0.00000000000000 15.999 > 11 33 O 0.50000000000000 0.70059674138566 0.00000000000000 15.999 > 12 34 O 0.00000000000000 0.00000000000000 0.79940325861434 15.999 > 13 35 O 0.25000000000000 0.75000000000000 0.75000000000000 15.999 > 14 36 O 0.79940325861434 0.00000000000000 0.00000000000000 15.999 > 15 37 O 0.20059674138566 0.50000000000000 0.50000000000000 15.999 > 8 38 O 0.25000000000000 0.75000000000000 0.25000000000000 15.999 > 9 39 O 0.50000000000000 0.50000000000000 0.20059674138566 15.999 > 10 40 O 0.50000000000000 0.79940325861434 0.50000000000000 15.999 > 11 41 O 0.50000000000000 0.20059674138566 0.50000000000000 15.999 > 12 42 O 0.00000000000000 0.50000000000000 0.29940325861434 15.999 > 13 43 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 > 14 44 O 0.79940325861434 0.50000000000000 0.50000000000000 15.999 > 15 45 O 0.70059674138566 0.00000000000000 0.50000000000000 15.999 > 8 46 O 0.75000000000000 0.25000000000000 0.25000000000000 15.999 > 9 47 O 0.00000000000000 0.00000000000000 0.20059674138566 15.999 > 10 48 O 0.00000000000000 0.29940325861434 0.50000000000000 15.999 > 11 49 O 0.00000000000000 0.70059674138566 0.50000000000000 15.999 > 12 50 O 0.50000000000000 0.00000000000000 0.29940325861434 15.999 > 13 51 O 0.75000000000000 0.75000000000000 0.25000000000000 15.999 > 14 52 O 0.29940325861434 0.00000000000000 0.50000000000000 15.999 > 15 53 O 0.70059674138566 0.50000000000000 0.00000000000000 15.999 > 8 54 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 > 9 55 O 0.00000000000000 0.50000000000000 0.70059674138566 15.999 > 10 56 O 0.00000000000000 0.79940325861434 0.00000000000000 15.999 > 11 57 O 0.00000000000000 0.20059674138566 0.00000000000000 15.999 > 12 58 O 0.50000000000000 0.50000000000000 0.79940325861434 15.999 > 13 59 O 0.75000000000000 0.25000000000000 0.75000000000000 15.999 > 14 60 O 0.29940325861434 0.50000000000000 0.00000000000000 15.999 > 15 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0577574 0.0000000 0.0000000 0.0000000 4.0577574 0.0000000 0.0000000 0.0000000 4.0577574 -------------------------- Born effective charges -------------------------- 1 Ba 2.8600344 0.0000000 0.0000000 0.0000000 2.6990375 -0.9096521 0.0000000 -0.9096521 2.6990375 2 Ba 2.6990375 0.9096521 0.0000000 0.9096521 2.6990375 0.0000000 0.0000000 0.0000000 2.8600344 3 Ba 2.6990375 0.0000000 0.9096521 0.0000000 2.8600344 0.0000000 0.9096521 0.0000000 2.6990375 4 Ba 2.6990375 0.0000000 -0.9096521 0.0000000 2.8600344 0.0000000 -0.9096521 0.0000000 2.6990375 5 Ba 2.6990375 -0.9096521 0.0000000 -0.9096521 2.6990375 0.0000000 0.0000000 0.0000000 2.8600344 6 Ba 2.8600344 0.0000000 0.0000000 0.0000000 2.6990375 0.9096521 0.0000000 0.9096521 2.6990375 7 Zr 4.6225338 0.0000000 0.0000000 0.0000000 4.6225338 0.0000000 0.0000000 0.0000000 4.6225338 8 O -2.9843446 0.0000000 0.0000000 0.0000000 -2.4057923 0.0000000 0.0000000 0.0000000 -2.4057923 9 O -2.7734470 0.0000000 0.0000000 0.0000000 -2.7734470 0.0000000 0.0000000 0.0000000 -2.7734470 10 O -2.4057923 0.0000000 0.0000000 0.0000000 -2.4057923 0.0000000 0.0000000 0.0000000 -2.9843446 11 O -2.4057923 0.0000000 0.0000000 0.0000000 -2.9843446 0.0000000 0.0000000 0.0000000 -2.4057923 12 O -2.4057923 0.0000000 0.0000000 0.0000000 -2.9843446 0.0000000 0.0000000 0.0000000 -2.4057923 13 O -2.4057923 0.0000000 0.0000000 0.0000000 -2.4057923 0.0000000 0.0000000 0.0000000 -2.9843446 14 O -2.7734470 0.0000000 0.0000000 0.0000000 -2.7734470 0.0000000 0.0000000 0.0000000 -2.7734470 15 O -2.9843446 0.0000000 0.0000000 0.0000000 -2.4057923 0.0000000 0.0000000 0.0000000 -2.4057923 ---------------------------------------------------------------------------- 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: 180/180 Permutation basis: 5391/5391 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 132 Number of blocks in projector: 132 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: 87 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 45 Use standard eigh solver. Tree of FC basis block matrices: - (132, 125), data: False |-- (45, 44), data: True |-- (87, 81), data: True ----- Solver_atoms: 1 -- 60 / 60 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.034 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.036 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 180/180 Permutation basis: 5391/5391 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 132 Number of blocks in projector: 132 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: 87 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 45 Use standard eigh solver. Tree of FC basis block matrices: - (132, 125), data: False |-- (45, 44), data: True |-- (87, 81), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 23:45:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:45:22]------------------------- 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: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.376898444999999 5.376898444999999 b 5.376898444999999 0.000000000000000 5.376898444999999 c 5.376898444999999 5.376898444999999 0.000000000000000 Atomic positions (fractional): 1 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 2 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 3 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 4 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 5 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 6 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 7 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 8 O 0.79940325861434 0.20059674138566 0.20059674138566 15.999 9 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 10 O 0.20059674138566 0.20059674138566 0.79940325861434 15.999 11 O 0.79940325861434 0.20059674138566 0.79940325861434 15.999 12 O 0.20059674138566 0.79940325861434 0.20059674138566 15.999 13 O 0.79940325861434 0.79940325861434 0.20059674138566 15.999 14 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 15 O 0.20059674138566 0.79940325861434 0.79940325861434 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.753796889999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.753796889999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.753796889999998 Atomic positions (fractional): 1 Ba 0.00000000000000 0.25000000000000 0.75000000000000 137.327 > 1 2 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 2 3 Ba 0.75000000000000 0.00000000000000 0.75000000000000 137.327 > 3 4 Ba 0.25000000000000 0.00000000000000 0.75000000000000 137.327 > 4 5 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 5 6 Ba 0.00000000000000 0.75000000000000 0.75000000000000 137.327 > 6 7 Ba 0.00000000000000 0.75000000000000 0.25000000000000 137.327 > 1 8 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 2 9 Ba 0.75000000000000 0.50000000000000 0.25000000000000 137.327 > 3 10 Ba 0.25000000000000 0.50000000000000 0.25000000000000 137.327 > 4 11 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 5 12 Ba 0.00000000000000 0.25000000000000 0.25000000000000 137.327 > 6 13 Ba 0.50000000000000 0.25000000000000 0.25000000000000 137.327 > 1 14 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 2 15 Ba 0.25000000000000 0.00000000000000 0.25000000000000 137.327 > 3 16 Ba 0.75000000000000 0.00000000000000 0.25000000000000 137.327 > 4 17 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 5 18 Ba 0.50000000000000 0.75000000000000 0.25000000000000 137.327 > 6 19 Ba 0.50000000000000 0.75000000000000 0.75000000000000 137.327 > 1 20 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 2 21 Ba 0.25000000000000 0.50000000000000 0.75000000000000 137.327 > 3 22 Ba 0.75000000000000 0.50000000000000 0.75000000000000 137.327 > 4 23 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 5 24 Ba 0.50000000000000 0.25000000000000 0.75000000000000 137.327 > 6 25 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 > 25 26 Zr 0.00000000000000 0.50000000000000 0.50000000000000 91.224 > 25 27 Zr 0.50000000000000 0.00000000000000 0.50000000000000 91.224 > 25 28 Zr 0.50000000000000 0.50000000000000 0.00000000000000 91.224 > 25 29 O 0.20059674138566 0.00000000000000 0.00000000000000 15.999 > 29 30 O 0.25000000000000 0.25000000000000 0.75000000000000 15.999 > 30 31 O 0.50000000000000 0.00000000000000 0.70059674138566 15.999 > 31 32 O 0.50000000000000 0.29940325861434 0.00000000000000 15.999 > 32 33 O 0.50000000000000 0.70059674138566 0.00000000000000 15.999 > 33 34 O 0.00000000000000 0.00000000000000 0.79940325861434 15.999 > 34 35 O 0.25000000000000 0.75000000000000 0.75000000000000 15.999 > 35 36 O 0.79940325861434 0.00000000000000 0.00000000000000 15.999 > 36 37 O 0.20059674138566 0.50000000000000 0.50000000000000 15.999 > 29 38 O 0.25000000000000 0.75000000000000 0.25000000000000 15.999 > 30 39 O 0.50000000000000 0.50000000000000 0.20059674138566 15.999 > 31 40 O 0.50000000000000 0.79940325861434 0.50000000000000 15.999 > 32 41 O 0.50000000000000 0.20059674138566 0.50000000000000 15.999 > 33 42 O 0.00000000000000 0.50000000000000 0.29940325861434 15.999 > 34 43 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 > 35 44 O 0.79940325861434 0.50000000000000 0.50000000000000 15.999 > 36 45 O 0.70059674138566 0.00000000000000 0.50000000000000 15.999 > 29 46 O 0.75000000000000 0.25000000000000 0.25000000000000 15.999 > 30 47 O 0.00000000000000 0.00000000000000 0.20059674138566 15.999 > 31 48 O 0.00000000000000 0.29940325861434 0.50000000000000 15.999 > 32 49 O 0.00000000000000 0.70059674138566 0.50000000000000 15.999 > 33 50 O 0.50000000000000 0.00000000000000 0.29940325861434 15.999 > 34 51 O 0.75000000000000 0.75000000000000 0.25000000000000 15.999 > 35 52 O 0.29940325861434 0.00000000000000 0.50000000000000 15.999 > 36 53 O 0.70059674138566 0.50000000000000 0.00000000000000 15.999 > 29 54 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 > 30 55 O 0.00000000000000 0.50000000000000 0.70059674138566 15.999 > 31 56 O 0.00000000000000 0.79940325861434 0.00000000000000 15.999 > 32 57 O 0.00000000000000 0.20059674138566 0.00000000000000 15.999 > 33 58 O 0.50000000000000 0.50000000000000 0.79940325861434 15.999 > 34 59 O 0.75000000000000 0.25000000000000 0.75000000000000 15.999 > 35 60 O 0.29940325861434 0.50000000000000 0.00000000000000 15.999 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0577574 0.0000000 0.0000000 0.0000000 4.0577574 0.0000000 0.0000000 0.0000000 4.0577574 -------------------------- Born effective charges -------------------------- 1 Ba 2.8600344 0.0000000 0.0000000 0.0000000 2.6990375 -0.9096521 0.0000000 -0.9096521 2.6990375 2 Ba 2.6990375 0.9096521 0.0000000 0.9096521 2.6990375 0.0000000 0.0000000 0.0000000 2.8600344 3 Ba 2.6990375 0.0000000 0.9096521 0.0000000 2.8600344 0.0000000 0.9096521 0.0000000 2.6990375 4 Ba 2.6990375 0.0000000 -0.9096521 0.0000000 2.8600344 0.0000000 -0.9096521 0.0000000 2.6990375 5 Ba 2.6990375 -0.9096521 0.0000000 -0.9096521 2.6990375 0.0000000 0.0000000 0.0000000 2.8600344 6 Ba 2.8600344 0.0000000 0.0000000 0.0000000 2.6990375 0.9096521 0.0000000 0.9096521 2.6990375 7 Zr 4.6225338 0.0000000 0.0000000 0.0000000 4.6225338 0.0000000 0.0000000 0.0000000 4.6225338 8 O -2.9843446 0.0000000 0.0000000 0.0000000 -2.4057923 0.0000000 0.0000000 0.0000000 -2.4057923 9 O -2.7734470 0.0000000 0.0000000 0.0000000 -2.7734470 0.0000000 0.0000000 0.0000000 -2.7734470 10 O -2.4057923 0.0000000 0.0000000 0.0000000 -2.4057923 0.0000000 0.0000000 0.0000000 -2.9843446 11 O -2.4057923 0.0000000 0.0000000 0.0000000 -2.9843446 0.0000000 0.0000000 0.0000000 -2.4057923 12 O -2.4057923 0.0000000 0.0000000 0.0000000 -2.9843446 0.0000000 0.0000000 0.0000000 -2.4057923 13 O -2.4057923 0.0000000 0.0000000 0.0000000 -2.4057923 0.0000000 0.0000000 0.0000000 -2.9843446 14 O -2.7734470 0.0000000 0.0000000 0.0000000 -2.7734470 0.0000000 0.0000000 0.0000000 -2.7734470 15 O -2.9843446 0.0000000 0.0000000 0.0000000 -2.4057923 0.0000000 0.0000000 0.0000000 -2.4057923 ---------------------------------------------------------------------------- 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): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 29, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 30, 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: -0.00000004 (zzz) -0.00000004 (zzz) -0.00000004 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:45:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:45:25]------------------------- 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: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.376898444999999 5.376898444999999 b 5.376898444999999 0.000000000000000 5.376898444999999 c 5.376898444999999 5.376898444999999 0.000000000000000 Atomic positions (fractional): 1 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 2 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 3 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 4 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 5 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 6 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 7 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 8 O 0.79940325861434 0.20059674138566 0.20059674138566 15.999 9 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 10 O 0.20059674138566 0.20059674138566 0.79940325861434 15.999 11 O 0.79940325861434 0.20059674138566 0.79940325861434 15.999 12 O 0.20059674138566 0.79940325861434 0.20059674138566 15.999 13 O 0.79940325861434 0.79940325861434 0.20059674138566 15.999 14 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 15 O 0.20059674138566 0.79940325861434 0.79940325861434 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.753796889999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.753796889999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.753796889999998 Atomic positions (fractional): 1 Ba 0.00000000000000 0.25000000000000 0.75000000000000 137.327 > 1 2 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 2 3 Ba 0.75000000000000 0.00000000000000 0.75000000000000 137.327 > 3 4 Ba 0.25000000000000 0.00000000000000 0.75000000000000 137.327 > 4 5 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 5 6 Ba 0.00000000000000 0.75000000000000 0.75000000000000 137.327 > 6 7 Ba 0.00000000000000 0.75000000000000 0.25000000000000 137.327 > 1 8 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 2 9 Ba 0.75000000000000 0.50000000000000 0.25000000000000 137.327 > 3 10 Ba 0.25000000000000 0.50000000000000 0.25000000000000 137.327 > 4 11 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 5 12 Ba 0.00000000000000 0.25000000000000 0.25000000000000 137.327 > 6 13 Ba 0.50000000000000 0.25000000000000 0.25000000000000 137.327 > 1 14 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 2 15 Ba 0.25000000000000 0.00000000000000 0.25000000000000 137.327 > 3 16 Ba 0.75000000000000 0.00000000000000 0.25000000000000 137.327 > 4 17 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 5 18 Ba 0.50000000000000 0.75000000000000 0.25000000000000 137.327 > 6 19 Ba 0.50000000000000 0.75000000000000 0.75000000000000 137.327 > 1 20 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 2 21 Ba 0.25000000000000 0.50000000000000 0.75000000000000 137.327 > 3 22 Ba 0.75000000000000 0.50000000000000 0.75000000000000 137.327 > 4 23 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 5 24 Ba 0.50000000000000 0.25000000000000 0.75000000000000 137.327 > 6 25 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 > 25 26 Zr 0.00000000000000 0.50000000000000 0.50000000000000 91.224 > 25 27 Zr 0.50000000000000 0.00000000000000 0.50000000000000 91.224 > 25 28 Zr 0.50000000000000 0.50000000000000 0.00000000000000 91.224 > 25 29 O 0.20059674138566 0.00000000000000 0.00000000000000 15.999 > 29 30 O 0.25000000000000 0.25000000000000 0.75000000000000 15.999 > 30 31 O 0.50000000000000 0.00000000000000 0.70059674138566 15.999 > 31 32 O 0.50000000000000 0.29940325861434 0.00000000000000 15.999 > 32 33 O 0.50000000000000 0.70059674138566 0.00000000000000 15.999 > 33 34 O 0.00000000000000 0.00000000000000 0.79940325861434 15.999 > 34 35 O 0.25000000000000 0.75000000000000 0.75000000000000 15.999 > 35 36 O 0.79940325861434 0.00000000000000 0.00000000000000 15.999 > 36 37 O 0.20059674138566 0.50000000000000 0.50000000000000 15.999 > 29 38 O 0.25000000000000 0.75000000000000 0.25000000000000 15.999 > 30 39 O 0.50000000000000 0.50000000000000 0.20059674138566 15.999 > 31 40 O 0.50000000000000 0.79940325861434 0.50000000000000 15.999 > 32 41 O 0.50000000000000 0.20059674138566 0.50000000000000 15.999 > 33 42 O 0.00000000000000 0.50000000000000 0.29940325861434 15.999 > 34 43 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 > 35 44 O 0.79940325861434 0.50000000000000 0.50000000000000 15.999 > 36 45 O 0.70059674138566 0.00000000000000 0.50000000000000 15.999 > 29 46 O 0.75000000000000 0.25000000000000 0.25000000000000 15.999 > 30 47 O 0.00000000000000 0.00000000000000 0.20059674138566 15.999 > 31 48 O 0.00000000000000 0.29940325861434 0.50000000000000 15.999 > 32 49 O 0.00000000000000 0.70059674138566 0.50000000000000 15.999 > 33 50 O 0.50000000000000 0.00000000000000 0.29940325861434 15.999 > 34 51 O 0.75000000000000 0.75000000000000 0.25000000000000 15.999 > 35 52 O 0.29940325861434 0.00000000000000 0.50000000000000 15.999 > 36 53 O 0.70059674138566 0.50000000000000 0.00000000000000 15.999 > 29 54 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 > 30 55 O 0.00000000000000 0.50000000000000 0.70059674138566 15.999 > 31 56 O 0.00000000000000 0.79940325861434 0.00000000000000 15.999 > 32 57 O 0.00000000000000 0.20059674138566 0.00000000000000 15.999 > 33 58 O 0.50000000000000 0.50000000000000 0.79940325861434 15.999 > 34 59 O 0.75000000000000 0.25000000000000 0.75000000000000 15.999 > 35 60 O 0.29940325861434 0.50000000000000 0.00000000000000 15.999 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.0577574 0.0000000 0.0000000 0.0000000 4.0577574 0.0000000 0.0000000 0.0000000 4.0577574 -------------------------- Born effective charges -------------------------- 1 Ba 2.8600344 0.0000000 0.0000000 0.0000000 2.6990375 -0.9096521 0.0000000 -0.9096521 2.6990375 2 Ba 2.6990375 0.9096521 0.0000000 0.9096521 2.6990375 0.0000000 0.0000000 0.0000000 2.8600344 3 Ba 2.6990375 0.0000000 0.9096521 0.0000000 2.8600344 0.0000000 0.9096521 0.0000000 2.6990375 4 Ba 2.6990375 0.0000000 -0.9096521 0.0000000 2.8600344 0.0000000 -0.9096521 0.0000000 2.6990375 5 Ba 2.6990375 -0.9096521 0.0000000 -0.9096521 2.6990375 0.0000000 0.0000000 0.0000000 2.8600344 6 Ba 2.8600344 0.0000000 0.0000000 0.0000000 2.6990375 0.9096521 0.0000000 0.9096521 2.6990375 7 Zr 4.6225338 0.0000000 0.0000000 0.0000000 4.6225338 0.0000000 0.0000000 0.0000000 4.6225338 8 O -2.9843446 0.0000000 0.0000000 0.0000000 -2.4057923 0.0000000 0.0000000 0.0000000 -2.4057923 9 O -2.7734470 0.0000000 0.0000000 0.0000000 -2.7734470 0.0000000 0.0000000 0.0000000 -2.7734470 10 O -2.4057923 0.0000000 0.0000000 0.0000000 -2.4057923 0.0000000 0.0000000 0.0000000 -2.9843446 11 O -2.4057923 0.0000000 0.0000000 0.0000000 -2.9843446 0.0000000 0.0000000 0.0000000 -2.4057923 12 O -2.4057923 0.0000000 0.0000000 0.0000000 -2.9843446 0.0000000 0.0000000 0.0000000 -2.4057923 13 O -2.4057923 0.0000000 0.0000000 0.0000000 -2.4057923 0.0000000 0.0000000 0.0000000 -2.9843446 14 O -2.7734470 0.0000000 0.0000000 0.0000000 -2.7734470 0.0000000 0.0000000 0.0000000 -2.7734470 15 O -2.9843446 0.0000000 0.0000000 0.0000000 -2.4057923 0.0000000 0.0000000 0.0000000 -2.4057923 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000004 (zzz) -0.00000004 (zzz) -0.00000004 (zzz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- 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: 0.61, Number of G-points: 307, Lambda: 0.13 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: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.814 ( 0.000 0.000 0.000) 0.000 0.814 ( 0.000 0.000 0.000) 0.000 0.814 ( 0.000 0.000 0.000) 0.000 2.358 ( 0.000 0.000 0.000) 0.000 2.358 ( 0.000 0.000 0.000) 0.000 2.358 ( 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 2.991 ( 0.000 0.000 0.000) 0.000 2.991 ( 0.000 0.000 0.000) 0.000 2.991 ( 0.000 0.000 0.000) 0.000 3.336 ( 0.000 0.000 0.000) 0.000 3.336 ( 0.000 0.000 0.000) 0.000 3.336 ( 0.000 0.000 0.000) 0.000 4.342 ( 0.000 0.000 0.000) 0.000 4.342 ( 0.000 0.000 0.000) 0.000 4.342 ( 0.000 0.000 0.000) 0.000 5.376 ( 0.000 0.000 0.000) 0.000 5.628 ( 0.000 0.000 0.000) 0.000 5.628 ( 0.000 0.000 0.000) 0.000 5.628 ( 0.000 0.000 0.000) 0.000 6.327 ( 0.000 0.000 0.000) 0.000 6.327 ( 0.000 0.000 0.000) 0.000 6.327 ( 0.000 0.000 0.000) 0.000 7.296 ( 0.000 0.000 0.000) 0.000 7.296 ( 0.000 0.000 0.000) 0.000 7.296 ( 0.000 0.000 0.000) 0.000 8.377 ( 0.000 0.000 0.000) 0.000 8.377 ( 0.000 0.000 0.000) 0.000 8.377 ( 0.000 0.000 0.000) 0.000 8.955 ( 0.000 0.000 0.000) 0.000 8.955 ( 0.000 0.000 0.000) 0.000 8.955 ( 0.000 0.000 0.000) 0.000 9.905 ( 0.000 0.000 0.000) 0.000 9.905 ( 0.000 0.000 0.000) 0.000 9.905 ( 0.000 0.000 0.000) 0.000 10.782 ( 0.000 0.000 0.000) 0.000 10.782 ( 0.000 0.000 0.000) 0.000 12.507 ( 0.000 0.000 0.000) 0.000 12.507 ( 0.000 0.000 0.000) 0.000 12.507 ( 0.000 0.000 0.000) 0.000 15.920 ( 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: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( -14.541 14.541 14.541) 25.186 0.561 ( -14.541 14.541 14.541) 25.186 0.858 ( -2.393 2.393 2.393) 4.145 0.961 ( -7.816 7.816 7.816) 13.537 0.961 ( -7.816 7.816 7.816) 13.537 0.998 ( -27.548 27.548 27.548) 47.714 2.346 ( 0.682 -0.682 -0.682) 1.181 2.411 ( -2.655 2.655 2.655) 4.598 2.411 ( -2.655 2.655 2.655) 4.598 2.626 ( -2.103 2.103 2.103) 3.642 2.626 ( -2.103 2.103 2.103) 3.642 3.018 ( -1.202 1.202 1.202) 2.082 3.018 ( -1.202 1.202 1.202) 2.082 3.113 ( -5.517 5.517 5.517) 9.556 3.400 ( -3.016 3.016 3.016) 5.223 3.400 ( -3.016 3.016 3.016) 5.223 3.435 ( -5.135 5.135 5.135) 8.894 4.377 ( -2.167 2.167 2.167) 3.754 4.377 ( -2.167 2.167 2.167) 3.754 5.143 ( 0.374 -0.374 -0.374) 0.648 5.315 ( 3.392 -3.392 -3.392) 5.875 5.785 ( -8.720 8.720 8.720) 15.103 5.785 ( -8.720 8.720 8.720) 15.103 6.342 ( -0.944 0.944 0.944) 1.634 6.480 ( -8.064 8.064 8.064) 13.967 6.480 ( -8.064 8.064 8.064) 13.967 7.057 ( -0.338 0.338 0.338) 0.585 7.188 ( 4.808 -4.808 -4.808) 8.328 7.188 ( 4.808 -4.808 -4.808) 8.328 7.335 ( -2.057 2.057 2.057) 3.563 8.460 ( -4.026 4.026 4.026) 6.973 8.460 ( -4.026 4.026 4.026) 6.973 8.871 ( 4.692 -4.692 -4.692) 8.127 8.888 ( 3.319 -3.319 -3.319) 5.749 8.888 ( 3.319 -3.319 -3.319) 5.749 9.918 ( -2.453 2.453 2.453) 4.249 9.934 ( -1.557 1.557 1.557) 2.697 9.934 ( -1.557 1.557 1.557) 2.697 10.759 ( 1.371 -1.371 -1.371) 2.375 10.759 ( 1.371 -1.371 -1.371) 2.375 12.360 ( 8.402 -8.402 -8.402) 14.553 12.360 ( 8.402 -8.402 -8.402) 14.553 12.430 ( 4.265 -4.265 -4.265) 7.387 13.754 ( -0.297 0.297 0.297) 0.514 15.915 ( 0.306 -0.306 -0.306) 0.531 ======================= Grid point 2 (3/29) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( -3.295 3.295 3.295) 5.708 0.964 ( -8.481 8.481 8.481) 14.690 0.964 ( -8.481 8.481 8.481) 14.690 1.308 ( -11.080 11.080 11.080) 19.191 1.308 ( -11.080 11.080 11.080) 19.191 1.872 ( -21.692 21.692 21.692) 37.572 2.314 ( 1.049 -1.049 -1.049) 1.818 2.497 ( -1.626 1.626 1.626) 2.817 2.497 ( -1.626 1.626 1.626) 2.817 2.745 ( -4.713 4.713 4.713) 8.163 2.745 ( -4.713 4.713 4.713) 8.163 3.062 ( -1.315 1.315 1.315) 2.278 3.062 ( -1.315 1.315 1.315) 2.278 3.338 ( -7.420 7.420 7.420) 12.852 3.479 ( -0.706 0.706 0.706) 1.223 3.479 ( -0.706 0.706 0.706) 1.223 3.733 ( -11.563 11.563 11.563) 20.028 4.508 ( -5.444 5.444 5.444) 9.429 4.508 ( -5.444 5.444 5.444) 9.429 5.069 ( 5.118 -5.118 -5.118) 8.865 5.164 ( 4.508 -4.508 -4.508) 7.808 6.193 ( -13.911 13.911 13.911) 24.094 6.193 ( -13.911 13.911 13.911) 24.094 6.394 ( -1.956 1.956 1.956) 3.387 6.621 ( 4.855 -4.855 -4.855) 8.410 6.621 ( 4.855 -4.855 -4.855) 8.410 7.096 ( -2.292 2.292 2.292) 3.969 7.251 ( -12.637 12.637 12.637) 21.888 7.251 ( -12.637 12.637 12.637) 21.888 7.417 ( -2.318 2.318 2.318) 4.016 8.492 ( 5.106 -5.106 -5.106) 8.843 8.492 ( 5.106 -5.106 -5.106) 8.843 8.640 ( 8.262 -8.262 -8.262) 14.310 8.882 ( -6.276 6.276 6.276) 10.871 8.882 ( -6.276 6.276 6.276) 10.871 10.004 ( -2.329 2.329 2.329) 4.033 10.004 ( -2.329 2.329 2.329) 4.033 10.039 ( -4.317 4.317 4.317) 7.477 10.680 ( 3.240 -3.240 -3.240) 5.611 10.680 ( 3.240 -3.240 -3.240) 5.611 11.932 ( 15.790 -15.790 -15.790) 27.349 11.932 ( 15.790 -15.790 -15.790) 27.349 12.231 ( 6.668 -6.668 -6.668) 11.550 13.765 ( -0.304 0.304 0.304) 0.526 15.900 ( 0.468 -0.468 -0.468) 0.810 ======================= Grid point 3 (4/29) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( -2.328 2.328 2.328) 4.033 1.173 ( -3.779 3.779 3.779) 6.546 1.173 ( -3.779 3.779 3.779) 6.546 1.654 ( -7.810 7.810 7.810) 13.528 1.654 ( -7.810 7.810 7.810) 13.528 2.280 ( 0.828 -0.828 -0.828) 1.435 2.442 ( -10.408 10.408 10.408) 18.026 2.512 ( 0.517 -0.517 -0.517) 0.896 2.512 ( 0.517 -0.517 -0.517) 0.896 2.928 ( -4.924 4.924 4.924) 8.529 2.928 ( -4.924 4.924 4.924) 8.529 3.120 ( -2.380 2.380 2.380) 4.122 3.120 ( -2.380 2.380 2.380) 4.122 3.428 ( 3.461 -3.461 -3.461) 5.994 3.428 ( 3.461 -3.461 -3.461) 5.994 3.665 ( -11.214 11.214 11.214) 19.424 4.181 ( -13.325 13.325 13.325) 23.079 4.735 ( -6.731 6.731 6.731) 11.658 4.735 ( -6.731 6.731 6.731) 11.658 4.796 ( 9.427 -9.427 -9.427) 16.328 4.970 ( 7.526 -7.526 -7.526) 13.036 6.331 ( 8.519 -8.519 -8.519) 14.755 6.331 ( 8.519 -8.519 -8.519) 14.755 6.464 ( -1.782 1.782 1.782) 3.087 6.713 ( -14.887 14.887 14.887) 25.784 6.713 ( -14.887 14.887 14.887) 25.784 7.230 ( -5.026 5.026 5.026) 8.706 7.481 ( -1.258 1.258 1.258) 2.179 7.700 ( -5.121 5.121 5.121) 8.869 7.700 ( -5.121 5.121 5.121) 8.869 8.279 ( 2.039 -2.039 -2.039) 3.532 8.279 ( 2.039 -2.039 -2.039) 3.532 8.328 ( 8.828 -8.828 -8.828) 15.291 9.267 ( -14.568 14.568 14.568) 25.233 9.267 ( -14.568 14.568 14.568) 25.233 10.086 ( -2.163 2.163 2.163) 3.746 10.086 ( -2.163 2.163 2.163) 3.746 10.195 ( -4.025 4.025 4.025) 6.972 10.529 ( 5.546 -5.546 -5.546) 9.606 10.529 ( 5.546 -5.546 -5.546) 9.606 11.313 ( 18.065 -18.065 -18.065) 31.289 11.313 ( 18.065 -18.065 -18.065) 31.289 12.006 ( 5.527 -5.527 -5.527) 9.573 13.773 ( -0.161 0.161 0.161) 0.279 15.885 ( 0.358 -0.358 -0.358) 0.620 ======================= Grid point 4 (5/29) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( -0.000 0.000 0.000) 0.000 1.238 ( -0.000 0.000 0.000) 0.000 1.238 ( -0.000 0.000 0.000) 0.000 1.800 ( -0.000 0.000 0.000) 0.000 1.800 ( -0.000 0.000 0.000) 0.000 2.264 ( -0.000 0.000 0.000) 0.000 2.495 ( -0.000 0.000 0.000) 0.000 2.495 ( -0.000 0.000 0.000) 0.000 2.615 ( 0.000 -0.000 -0.000) 0.000 3.018 ( -0.000 0.000 0.000) 0.000 3.018 ( -0.000 0.000 0.000) 0.000 3.238 ( 0.000 -0.000 -0.000) 0.000 3.238 ( 0.000 -0.000 -0.000) 0.000 3.287 ( -0.000 0.000 0.000) 0.000 3.287 ( -0.000 0.000 0.000) 0.000 3.954 ( -0.000 0.000 0.000) 0.000 4.531 ( -0.000 0.000 0.000) 0.000 4.625 ( 0.000 -0.000 -0.000) 0.000 4.650 ( -0.000 0.000 0.000) 0.000 4.878 ( 0.000 -0.000 -0.000) 0.000 4.878 ( 0.000 -0.000 -0.000) 0.000 6.156 ( -0.000 0.000 0.000) 0.000 6.156 ( -0.000 0.000 0.000) 0.000 6.499 ( -0.000 0.000 0.000) 0.000 7.079 ( 0.000 -0.000 -0.000) 0.000 7.079 ( 0.000 -0.000 -0.000) 0.000 7.353 ( -0.000 0.000 0.000) 0.000 7.503 ( -0.000 0.000 0.000) 0.000 7.601 ( -0.000 0.000 0.000) 0.000 7.601 ( -0.000 0.000 0.000) 0.000 8.136 ( -0.000 0.000 0.000) 0.000 8.343 ( -0.000 0.000 0.000) 0.000 8.343 ( -0.000 0.000 0.000) 0.000 9.679 ( -0.000 0.000 0.000) 0.000 9.679 ( -0.000 0.000 0.000) 0.000 10.122 ( 0.000 -0.000 -0.000) 0.000 10.122 ( 0.000 -0.000 -0.000) 0.000 10.274 ( -0.000 0.000 0.000) 0.000 10.346 ( -0.000 0.000 0.000) 0.000 10.346 ( -0.000 0.000 0.000) 0.000 10.924 ( 0.000 -0.000 -0.000) 0.000 10.924 ( 0.000 -0.000 -0.000) 0.000 11.900 ( -0.000 0.000 0.000) 0.000 13.776 ( -0.000 0.000 0.000) 0.000 15.878 ( -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: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( -0.000 0.000 23.674) 23.674 0.593 ( -0.000 0.000 23.674) 23.674 0.880 ( -0.000 0.000 4.481) 4.481 0.994 ( -0.000 0.000 13.848) 13.848 0.994 ( -0.000 0.000 13.848) 13.848 1.209 ( -0.000 0.000 49.329) 49.329 2.387 ( -0.000 0.000 2.040) 2.040 2.387 ( -0.000 0.000 2.040) 2.040 2.425 ( -0.000 0.000 5.285) 5.285 2.591 ( -0.000 0.000 0.068) 0.068 2.679 ( -0.000 0.000 7.174) 7.174 3.013 ( -0.000 0.000 1.127) 1.127 3.013 ( -0.000 0.000 1.127) 1.127 3.164 ( -0.000 0.000 11.844) 11.844 3.325 ( 0.000 -0.000 -0.489) 0.489 3.325 ( 0.000 -0.000 -0.489) 0.489 3.615 ( -0.000 0.000 17.078) 17.078 4.367 ( -0.000 0.000 2.054) 2.054 4.367 ( -0.000 0.000 2.054) 2.054 5.287 ( -0.000 0.000 9.722) 9.722 5.295 ( 0.000 -0.000 -6.761) 6.761 5.697 ( -0.000 0.000 5.630) 5.630 5.697 ( -0.000 0.000 5.630) 5.630 6.305 ( 0.000 -0.000 -3.278) 3.278 6.305 ( 0.000 -0.000 -3.278) 3.278 6.751 ( -0.000 0.000 33.660) 33.660 7.207 ( 0.000 -0.000 -5.127) 5.127 7.207 ( 0.000 -0.000 -5.127) 5.127 7.254 ( 0.000 -0.000 -3.366) 3.366 7.297 ( -0.000 0.000 23.105) 23.105 8.416 ( -0.000 0.000 1.672) 1.672 8.416 ( -0.000 0.000 1.672) 1.672 8.711 ( 0.000 -0.000 -21.091) 21.091 8.977 ( -0.000 0.000 2.346) 2.346 8.977 ( -0.000 0.000 2.346) 2.346 9.921 ( -0.000 0.000 1.213) 1.213 9.921 ( -0.000 0.000 1.213) 1.213 9.963 ( -0.000 0.000 6.886) 6.886 10.713 ( 0.000 -0.000 -5.688) 5.688 10.787 ( -0.000 0.000 1.132) 1.132 12.353 ( 0.000 -0.000 -11.947) 11.947 12.394 ( 0.000 -0.000 -8.945) 8.945 12.394 ( 0.000 -0.000 -8.945) 8.945 13.667 ( 0.000 -0.000 -7.112) 7.112 15.913 ( 0.000 -0.000 -0.587) 0.587 ======================= Grid point 11 (7/29) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( -3.443 3.443 11.307) 12.312 0.987 ( -3.454 3.454 9.026) 10.263 1.013 ( -9.713 9.713 19.028) 23.468 1.197 ( -3.560 3.560 13.442) 14.354 1.258 ( -6.844 6.844 15.987) 18.688 1.862 ( -8.871 8.871 38.091) 40.104 2.365 ( 2.617 -2.617 1.665) 4.058 2.453 ( -3.007 3.007 2.327) 4.847 2.519 ( -0.693 0.693 4.058) 4.175 2.637 ( -4.027 4.027 1.244) 5.829 2.790 ( -1.382 1.382 8.673) 8.890 3.025 ( -0.992 0.992 -0.976) 1.709 3.036 ( -1.608 1.608 -0.579) 2.346 3.330 ( -2.328 2.328 8.442) 9.061 3.381 ( -3.753 3.753 0.114) 5.309 3.423 ( -5.562 5.562 5.480) 9.586 3.793 ( -0.646 0.646 14.332) 14.361 4.433 ( -3.342 3.342 3.228) 5.723 4.454 ( -4.663 4.663 3.386) 7.412 5.158 ( 3.990 -3.990 -8.791) 10.446 5.240 ( 7.114 -7.114 4.161) 10.887 5.899 ( -10.680 10.680 6.489) 16.439 6.046 ( -16.949 16.949 6.827) 24.923 6.285 ( -3.908 3.908 -7.407) 9.241 6.309 ( -5.677 5.677 -13.140) 15.399 6.933 ( 12.166 -12.166 -2.084) 17.330 7.130 ( 2.437 -2.437 2.102) 4.037 7.264 ( -5.824 5.824 33.851) 34.839 7.361 ( -5.407 5.407 2.064) 7.921 7.553 ( 5.293 -5.293 36.247) 37.012 8.344 ( 2.419 -2.419 -25.979) 26.203 8.445 ( -1.281 1.281 -2.878) 3.401 8.598 ( -9.174 9.174 -5.275) 14.006 8.930 ( 5.792 -5.792 7.782) 11.298 8.994 ( 0.966 -0.966 6.762) 6.898 9.954 ( -1.539 1.539 1.045) 2.414 9.966 ( -2.460 2.460 1.670) 3.859 10.066 ( -1.294 1.294 7.131) 7.362 10.626 ( 0.847 -0.847 -7.727) 7.820 10.787 ( 2.657 -2.657 3.544) 5.165 11.984 ( 12.686 -12.686 -17.663) 25.177 12.152 ( 10.628 -10.628 -11.166) 18.724 12.300 ( 2.744 -2.744 -7.013) 8.015 13.627 ( -4.645 4.645 -10.822) 12.659 15.902 ( 0.249 -0.249 -0.708) 0.790 ======================= Grid point 12 (8/29) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( -2.848 2.848 3.457) 5.308 1.181 ( -2.321 2.321 9.190) 9.759 1.309 ( 2.078 -2.078 17.146) 17.396 1.517 ( -11.288 11.288 8.510) 18.090 1.608 ( -7.075 7.075 12.721) 16.184 2.321 ( 2.308 -2.308 0.940) 3.397 2.367 ( -5.723 5.723 14.362) 16.485 2.523 ( 1.319 -1.319 -0.537) 1.942 2.553 ( -0.866 0.866 5.600) 5.733 2.797 ( -6.577 6.577 2.904) 9.744 2.921 ( -3.521 3.521 3.655) 6.177 3.078 ( -3.028 3.028 -1.118) 4.425 3.085 ( -3.338 3.338 4.617) 6.603 3.425 ( -0.242 0.242 -1.990) 2.019 3.432 ( -0.103 0.103 -0.980) 0.991 3.627 ( -4.688 4.688 13.009) 14.600 4.070 ( -9.451 9.451 13.494) 18.993 4.605 ( -7.239 7.239 4.639) 11.240 4.629 ( -5.997 5.997 0.920) 8.531 4.923 ( 6.519 -6.519 -8.297) 12.403 5.082 ( 7.869 -7.869 -1.832) 11.278 6.188 ( -1.461 1.461 -19.254) 19.365 6.198 ( -9.312 9.312 -10.646) 16.933 6.419 ( -14.021 14.021 5.288) 20.521 6.532 ( -17.786 17.786 7.062) 26.125 6.602 ( 11.130 -11.130 -2.324) 15.911 7.190 ( -2.188 2.188 5.774) 6.551 7.480 ( -2.284 2.284 3.555) 4.803 7.757 ( -1.301 1.301 22.973) 23.047 7.861 ( 0.221 -0.221 15.711) 15.714 7.907 ( 4.172 -4.172 -28.728) 29.327 8.377 ( 2.083 -2.083 -2.030) 3.577 8.669 ( 4.936 -4.936 11.484) 13.439 9.128 ( -11.224 11.224 16.541) 22.925 9.199 ( -8.695 8.695 15.366) 19.680 10.011 ( -2.652 2.652 0.162) 3.753 10.065 ( -3.892 3.892 2.064) 5.878 10.165 ( -1.577 1.577 2.999) 3.738 10.489 ( 2.597 -2.597 -9.137) 9.847 10.731 ( 7.410 -7.410 5.055) 11.636 11.416 ( 16.354 -16.354 -18.023) 29.322 11.662 ( 19.202 -19.202 -11.322) 29.422 12.125 ( 6.635 -6.635 -2.345) 9.672 13.615 ( -6.175 6.175 -13.000) 15.661 15.887 ( 0.296 -0.296 -0.576) 0.712 ======================= Grid point 13 (9/29) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( -0.907 0.907 1.163) 1.732 1.291 ( 0.467 -0.467 5.962) 5.999 1.388 ( 5.450 -5.450 12.311) 14.525 1.799 ( -4.103 4.103 6.002) 8.349 1.810 ( -0.760 0.760 3.817) 3.966 2.289 ( 1.166 -1.166 0.868) 1.864 2.482 ( -0.579 0.579 -1.674) 1.864 2.488 ( 0.276 -0.276 -0.496) 0.631 2.591 ( -0.242 0.242 -0.302) 0.457 2.961 ( -4.512 4.512 0.562) 6.405 3.019 ( -0.653 0.653 1.190) 1.506 3.168 ( -5.519 5.519 0.866) 7.853 3.248 ( -3.608 3.608 7.040) 8.694 3.317 ( 4.708 -4.708 -3.587) 7.563 3.352 ( 5.035 -5.035 -2.311) 7.486 3.931 ( -5.602 5.602 8.925) 11.934 4.461 ( -9.599 9.599 6.825) 15.195 4.571 ( 1.757 -1.757 -4.125) 4.816 4.731 ( 6.940 -6.940 -9.692) 13.794 4.825 ( -5.788 5.788 3.162) 8.775 4.915 ( 3.029 -3.029 0.543) 4.318 6.059 ( -3.968 3.968 -8.132) 9.880 6.148 ( -0.795 0.795 -11.561) 11.615 6.380 ( 1.276 -1.276 -4.791) 5.119 6.965 ( -17.907 17.907 10.642) 27.470 7.010 ( -10.905 10.905 4.871) 16.173 7.142 ( -0.330 0.330 -21.282) 21.287 7.502 ( 3.225 -3.225 -1.499) 4.801 7.631 ( -7.121 7.121 -8.679) 13.294 7.740 ( 9.186 -9.186 4.089) 13.619 7.859 ( 5.198 -5.198 -2.965) 7.927 8.380 ( 1.325 -1.325 0.652) 1.985 8.759 ( 6.407 -6.407 22.359) 24.126 9.654 ( -10.262 10.262 17.455) 22.700 9.682 ( -8.819 8.819 16.532) 20.709 10.079 ( -3.811 3.811 0.658) 5.430 10.152 ( -0.332 0.332 0.596) 0.758 10.229 ( -4.544 4.544 0.889) 6.487 10.317 ( 1.508 -1.508 -5.942) 6.313 10.401 ( 16.395 -16.395 -15.083) 27.660 11.059 ( 5.529 -5.529 9.533) 12.330 11.096 ( 16.732 -16.732 -6.749) 24.606 11.993 ( 4.705 -4.705 4.673) 8.130 13.611 ( -6.840 6.840 -13.663) 16.740 15.878 ( 0.070 -0.070 -0.232) 0.252 ======================= Grid point 14 (10/29) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.089 ( 1.882 -1.882 -1.037) 2.857 1.300 ( 3.934 -3.934 4.477) 7.141 1.345 ( 8.619 -8.619 8.282) 14.737 1.721 ( 6.472 -6.472 -5.924) 10.902 1.782 ( 7.165 -7.165 -3.067) 10.587 2.293 ( -0.113 0.113 1.855) 1.862 2.464 ( 0.606 -0.606 -3.031) 3.150 2.499 ( -0.428 0.428 0.306) 0.678 2.567 ( 0.502 -0.502 -1.713) 1.854 2.940 ( 5.529 -5.529 -3.343) 8.504 3.009 ( -0.347 0.347 -0.676) 0.835 3.169 ( 4.181 -4.181 -4.033) 7.158 3.169 ( 7.026 -7.026 -3.129) 10.417 3.346 ( -6.767 6.767 2.465) 9.883 3.376 ( -2.230 2.230 1.523) 3.502 3.841 ( 11.223 -11.223 -5.527) 16.806 4.356 ( 12.051 -12.051 -8.984) 19.266 4.602 ( -5.323 5.323 -2.052) 7.802 4.783 ( -3.346 3.346 0.820) 4.802 4.857 ( 4.413 -4.413 -1.436) 6.404 4.894 ( -5.154 5.154 6.880) 10.023 6.137 ( -6.661 6.661 -2.931) 9.865 6.216 ( -9.989 9.989 2.653) 14.373 6.338 ( -3.323 3.323 -8.113) 9.376 6.597 ( 7.046 -7.046 -29.935) 31.550 7.092 ( 15.702 -15.702 -0.337) 22.209 7.313 ( 2.493 -2.493 2.448) 4.293 7.510 ( -3.594 3.594 2.742) 5.775 7.739 ( -5.141 5.141 8.214) 10.969 7.774 ( -0.507 0.507 6.181) 6.222 7.841 ( -15.009 15.009 -8.631) 22.914 8.201 ( 7.709 -7.709 -10.357) 15.037 8.798 ( 11.248 -11.248 19.487) 25.155 9.501 ( 17.991 -17.991 -9.065) 27.009 9.512 ( 19.141 -19.141 -11.728) 29.502 10.034 ( 1.316 -1.316 -6.588) 6.846 10.156 ( 1.530 -1.530 0.995) 2.382 10.204 ( -0.833 0.833 -1.672) 2.046 10.411 ( -6.092 6.092 5.285) 10.107 10.566 ( -6.489 6.489 13.199) 16.076 10.955 ( -13.133 13.133 1.916) 18.672 11.298 ( -8.970 8.970 20.104) 23.772 12.044 ( -0.403 0.403 12.144) 12.157 13.617 ( -6.759 6.759 -12.390) 15.649 15.880 ( -0.299 0.299 0.093) 0.433 ======================= Grid point 15 (11/29) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( 4.003 -4.003 -2.146) 6.054 1.173 ( 12.634 -12.634 4.025) 18.315 1.214 ( 8.367 -8.367 5.420) 13.015 1.419 ( 10.593 -10.593 -9.996) 18.010 1.466 ( 11.747 -11.747 -9.135) 18.958 2.213 ( 17.210 -17.210 -5.632) 24.982 2.329 ( -0.471 0.471 2.715) 2.795 2.480 ( 1.092 -1.092 -2.508) 2.945 2.584 ( 1.053 -1.053 4.081) 4.345 2.737 ( 5.935 -5.935 -6.068) 10.357 2.915 ( 8.275 -8.275 0.312) 11.707 3.050 ( -0.185 0.185 -2.259) 2.274 3.051 ( 0.769 -0.769 -4.244) 4.381 3.372 ( 0.442 -0.442 -4.668) 4.710 3.494 ( -3.209 3.209 1.674) 4.838 3.523 ( 10.734 -10.734 -2.666) 15.412 3.977 ( 13.837 -13.837 -2.808) 19.769 4.500 ( 3.188 -3.188 -6.965) 8.297 4.658 ( 8.853 -8.853 -1.982) 12.676 5.002 ( -8.360 8.360 5.518) 13.048 5.106 ( -4.522 4.522 4.202) 7.652 6.060 ( 6.950 -6.950 -21.304) 23.462 6.259 ( -5.588 5.588 -7.501) 10.895 6.400 ( -6.554 6.554 0.545) 9.284 6.610 ( -12.334 12.334 6.642) 18.664 6.656 ( 19.752 -19.752 -0.362) 27.936 7.150 ( 8.377 -8.377 -1.949) 12.006 7.478 ( 4.650 -4.650 0.599) 6.603 7.576 ( 19.381 -19.381 -4.262) 27.738 7.638 ( 17.059 -17.059 1.791) 24.192 8.162 ( -15.079 15.079 -4.615) 21.819 8.284 ( -16.131 16.131 1.942) 22.896 8.776 ( 4.786 -4.786 13.359) 14.975 9.000 ( 15.170 -15.170 -6.487) 22.413 9.053 ( 8.906 -8.906 -6.392) 14.124 9.957 ( 0.252 -0.252 -4.133) 4.149 10.090 ( 3.881 -3.881 0.084) 5.490 10.131 ( 4.775 -4.775 -1.085) 6.840 10.574 ( -4.804 4.804 1.498) 6.957 10.704 ( -1.356 1.356 4.181) 4.600 11.530 ( -23.680 23.680 5.753) 33.979 11.785 ( -14.892 14.892 10.196) 23.399 12.245 ( -3.143 3.143 12.382) 13.156 13.642 ( -5.588 5.588 -7.897) 11.173 15.892 ( -0.547 0.547 0.176) 0.794 ======================= Grid point 16 (12/29) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( 16.871 -16.871 0.000) 23.859 0.853 ( 8.741 -8.741 0.000) 12.361 1.003 ( 12.694 -12.694 0.000) 17.952 1.098 ( 8.522 -8.522 0.000) 12.052 1.129 ( 11.208 -11.208 0.000) 15.851 1.603 ( 29.787 -29.787 0.000) 42.126 2.361 ( -0.182 0.182 0.000) 0.258 2.415 ( 1.963 -1.963 0.000) 2.776 2.521 ( 5.933 -5.933 0.000) 8.390 2.623 ( 0.738 -0.738 0.000) 1.043 2.738 ( 6.441 -6.441 0.000) 9.110 3.023 ( 0.413 -0.413 0.000) 0.584 3.038 ( 0.591 -0.591 0.000) 0.836 3.270 ( 9.285 -9.285 0.000) 13.131 3.322 ( 0.126 -0.126 0.000) 0.178 3.510 ( 2.747 -2.747 0.000) 3.885 3.658 ( 12.143 -12.143 0.000) 17.172 4.395 ( 2.237 -2.237 0.000) 3.164 4.466 ( 6.054 -6.054 0.000) 8.561 5.182 ( -0.233 0.233 0.000) 0.330 5.217 ( -6.610 6.610 0.000) 9.347 5.768 ( 5.810 -5.810 0.000) 8.216 6.168 ( 20.520 -20.520 0.000) 29.020 6.296 ( -2.173 2.173 0.000) 3.072 6.483 ( 1.392 -1.392 0.000) 1.968 6.856 ( 15.725 -15.725 0.000) 22.239 6.964 ( -12.307 12.307 0.000) 17.404 7.235 ( 5.410 -5.410 0.000) 7.651 7.245 ( 12.808 -12.808 0.000) 18.114 7.372 ( 3.678 -3.678 0.000) 5.201 8.367 ( -5.406 5.406 0.000) 7.646 8.652 ( -12.700 12.700 0.000) 17.960 8.656 ( 10.878 -10.878 0.000) 15.384 8.858 ( -2.742 2.742 0.000) 3.877 8.908 ( 1.609 -1.609 0.000) 2.275 9.925 ( 0.428 -0.428 0.000) 0.605 10.000 ( 3.639 -3.639 0.000) 5.146 10.002 ( 5.028 -5.028 0.000) 7.111 10.682 ( -3.886 3.886 0.000) 5.496 10.760 ( -1.184 1.184 0.000) 1.674 12.060 ( -18.250 18.250 0.000) 25.810 12.171 ( -12.987 12.987 0.000) 18.366 12.408 ( -3.549 3.549 0.000) 5.018 13.697 ( -3.063 3.063 0.000) 4.331 15.906 ( -0.532 0.532 0.000) 0.752 ======================= Grid point 19 (13/29) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( -0.000 0.000 3.291) 3.291 1.055 ( -0.000 0.000 15.404) 15.404 1.055 ( -0.000 0.000 15.404) 15.404 1.388 ( -0.000 0.000 18.956) 18.956 1.388 ( -0.000 0.000 18.956) 18.956 2.242 ( -0.000 0.000 38.523) 38.523 2.427 ( -0.000 0.000 1.063) 1.063 2.427 ( -0.000 0.000 1.063) 1.063 2.573 ( -0.000 0.000 6.679) 6.679 2.593 ( -0.000 0.000 0.095) 0.095 2.886 ( -0.000 0.000 9.552) 9.552 2.977 ( 0.000 -0.000 -5.391) 5.391 2.977 ( 0.000 -0.000 -5.391) 5.391 3.359 ( -0.000 0.000 4.000) 4.000 3.359 ( -0.000 0.000 4.000) 4.000 3.508 ( -0.000 0.000 16.673) 16.673 3.921 ( -0.000 0.000 8.533) 8.533 4.429 ( -0.000 0.000 3.074) 3.074 4.429 ( -0.000 0.000 3.074) 3.074 5.079 ( 0.000 -0.000 -11.232) 11.232 5.410 ( 0.000 -0.000 -1.538) 1.538 5.849 ( -0.000 0.000 5.142) 5.142 5.849 ( -0.000 0.000 5.142) 5.142 6.104 ( 0.000 -0.000 -12.622) 12.622 6.104 ( 0.000 -0.000 -12.622) 12.622 7.154 ( 0.000 -0.000 -4.827) 4.827 7.189 ( -0.000 0.000 4.523) 4.523 7.189 ( -0.000 0.000 4.523) 4.523 7.688 ( -0.000 0.000 42.217) 42.217 7.993 ( 0.000 -0.000 -38.959) 38.959 8.153 ( -0.000 0.000 46.597) 46.597 8.400 ( 0.000 -0.000 -2.786) 2.786 8.400 ( 0.000 -0.000 -2.786) 2.786 9.052 ( -0.000 0.000 2.775) 2.775 9.052 ( -0.000 0.000 2.775) 2.775 9.954 ( -0.000 0.000 1.574) 1.574 9.954 ( -0.000 0.000 1.574) 1.574 10.130 ( -0.000 0.000 5.759) 5.759 10.543 ( 0.000 -0.000 -8.180) 8.180 10.898 ( -0.000 0.000 10.149) 10.149 12.044 ( 0.000 -0.000 -12.650) 12.650 12.154 ( 0.000 -0.000 -10.065) 10.065 12.154 ( 0.000 -0.000 -10.065) 10.065 13.406 ( 0.000 -0.000 -15.584) 15.584 15.896 ( 0.000 -0.000 -0.773) 0.773 ======================= Grid point 20 (14/29) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( -1.342 1.342 3.184) 3.707 1.237 ( -2.082 2.082 9.288) 9.743 1.344 ( -10.481 10.481 9.379) 17.541 1.587 ( 2.100 -2.100 18.585) 18.821 1.654 ( -3.547 3.547 16.882) 17.611 2.388 ( 2.917 -2.917 -0.015) 4.125 2.449 ( -0.630 0.630 3.199) 3.321 2.581 ( 2.737 -2.737 1.332) 4.093 2.644 ( 0.259 -0.259 18.328) 18.331 2.691 ( -5.001 5.001 2.867) 7.631 2.887 ( -0.843 0.843 -0.553) 1.315 2.948 ( -4.032 4.032 -6.537) 8.675 3.054 ( -4.410 4.410 5.809) 8.523 3.427 ( -0.495 0.495 3.815) 3.879 3.431 ( -0.932 0.932 3.649) 3.880 3.710 ( -1.525 1.525 12.913) 13.092 4.050 ( -4.021 4.021 9.708) 11.250 4.517 ( -4.347 4.347 3.868) 7.263 4.521 ( -4.169 4.169 2.165) 6.281 4.911 ( 2.907 -2.907 -10.929) 11.676 5.243 ( 7.512 -7.512 -5.161) 11.811 5.881 ( -5.026 5.026 -14.644) 16.278 5.889 ( -3.993 3.993 -18.282) 19.134 6.151 ( -10.778 10.778 4.118) 15.788 6.197 ( -14.049 14.049 4.656) 20.406 6.872 ( 12.921 -12.921 -1.740) 18.356 7.253 ( 0.889 -0.889 5.493) 5.636 7.422 ( -7.070 7.070 4.920) 11.143 7.502 ( 1.284 -1.284 -37.925) 37.968 8.107 ( 4.021 -4.021 28.308) 28.873 8.214 ( 8.641 -8.641 6.693) 13.933 8.365 ( -0.264 0.264 -1.704) 1.745 8.842 ( -6.258 6.258 28.144) 29.503 9.105 ( -5.047 5.047 8.562) 11.147 9.153 ( -7.096 7.096 6.600) 12.010 9.980 ( -0.672 0.672 1.189) 1.522 10.003 ( -2.540 2.540 1.576) 3.923 10.178 ( 0.071 -0.071 1.843) 1.846 10.435 ( 1.314 -1.314 -7.830) 8.048 10.995 ( 5.531 -5.531 14.319) 16.316 11.635 ( 15.778 -15.778 -10.505) 24.663 11.914 ( 11.457 -11.457 -8.043) 18.089 12.163 ( -2.081 2.081 -3.507) 4.578 13.263 ( -5.410 5.410 -20.379) 21.767 15.886 ( 0.154 -0.154 -0.621) 0.658 ======================= Grid point 21 (15/29) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( -1.550 1.550 2.161) 3.078 1.357 ( -0.913 0.913 5.473) 5.623 1.650 ( -3.248 3.248 7.065) 8.427 1.745 ( -1.899 1.899 14.808) 15.050 1.870 ( -0.382 0.382 8.999) 9.015 2.318 ( 2.013 -2.013 -1.477) 3.207 2.459 ( 1.315 -1.315 -3.504) 3.967 2.522 ( 2.112 -2.112 0.944) 3.133 2.611 ( 2.766 -2.766 -2.951) 4.900 2.847 ( -5.560 5.560 0.872) 7.911 3.010 ( -6.490 6.490 -3.525) 9.832 3.027 ( -1.899 1.899 7.494) 7.960 3.220 ( -3.873 3.873 3.134) 6.311 3.404 ( 3.780 -3.780 0.161) 5.348 3.440 ( 2.901 -2.901 1.035) 4.232 3.936 ( -5.141 5.141 12.889) 14.798 4.314 ( -7.923 7.923 5.372) 12.426 4.564 ( 1.172 -1.172 -3.317) 3.708 4.708 ( -7.241 7.241 3.821) 10.930 4.744 ( 2.278 -2.278 -5.247) 6.157 5.001 ( 6.358 -6.358 -6.436) 11.058 5.813 ( -6.551 6.551 -11.250) 14.574 5.839 ( -7.422 7.422 -15.303) 18.556 6.541 ( 6.379 -6.379 0.660) 9.046 6.598 ( -13.912 13.912 3.870) 20.052 6.656 ( -19.989 19.989 4.169) 28.575 6.922 ( 5.960 -5.960 -31.806) 32.904 7.428 ( -4.186 4.186 2.836) 6.565 7.567 ( 0.097 -0.097 2.916) 2.919 8.052 ( 8.596 -8.596 0.481) 12.167 8.065 ( 11.301 -11.301 7.268) 17.557 8.391 ( 0.663 -0.663 -0.956) 1.340 9.025 ( 0.604 -0.604 9.044) 9.084 9.592 ( -16.560 16.560 16.783) 28.812 9.620 ( -12.909 12.909 22.991) 29.358 10.008 ( -1.230 1.230 -0.605) 1.842 10.103 ( -4.392 4.392 1.177) 6.322 10.160 ( 0.918 -0.918 -2.247) 2.595 10.300 ( 2.971 -2.971 -6.272) 7.550 10.756 ( 22.265 -22.265 -4.648) 31.828 11.340 ( 7.171 -7.171 11.340) 15.213 11.464 ( 19.274 -19.274 -5.330) 27.774 12.163 ( 2.738 -2.738 6.793) 7.819 13.187 ( -9.976 9.976 -22.867) 26.868 15.877 ( 0.105 -0.105 -0.318) 0.351 ======================= Grid point 22 (16/29) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( 0.771 -0.771 0.633) 1.261 1.408 ( 0.907 -0.907 3.326) 3.564 1.677 ( 7.697 -7.697 10.532) 15.146 1.836 ( 6.777 -6.777 -0.585) 9.602 1.886 ( 3.084 -3.084 0.105) 4.362 2.288 ( -0.725 0.725 -0.524) 1.151 2.374 ( -3.720 3.720 -5.114) 7.337 2.519 ( 0.639 -0.639 2.059) 2.248 2.552 ( 1.724 -1.724 -1.519) 2.872 2.939 ( -3.411 3.411 -1.597) 5.081 3.068 ( 3.581 -3.581 3.908) 6.397 3.179 ( -8.707 8.707 0.377) 12.319 3.205 ( 3.497 -3.497 -5.557) 7.439 3.325 ( 6.927 -6.927 -0.398) 9.804 3.378 ( 0.012 -0.012 2.197) 2.197 4.043 ( 8.235 -8.235 1.678) 11.766 4.433 ( -6.393 6.393 -0.884) 9.084 4.505 ( 4.376 -4.376 -5.627) 8.364 4.720 ( -1.481 1.481 4.686) 5.132 4.858 ( -1.154 1.154 -2.591) 3.062 4.874 ( -2.977 2.977 1.019) 4.331 5.892 ( -8.701 8.701 -7.385) 14.351 5.966 ( -11.726 11.726 -1.192) 16.626 6.307 ( 6.230 -6.230 -1.515) 8.941 6.455 ( 7.145 -7.145 -19.944) 22.357 7.148 ( -21.507 21.507 4.459) 30.741 7.189 ( -20.318 20.318 4.975) 29.161 7.432 ( 10.499 -10.499 -2.600) 15.073 7.524 ( -1.997 1.997 -3.505) 4.501 7.881 ( 5.105 -5.105 2.187) 7.544 7.924 ( 8.917 -8.917 9.361) 15.706 8.266 ( 5.089 -5.089 -8.226) 10.930 9.109 ( 0.969 -0.969 7.344) 7.471 9.817 ( 12.151 -12.151 -1.180) 17.225 9.915 ( 14.406 -14.406 3.564) 20.683 10.061 ( 10.970 -10.970 -8.173) 17.534 10.140 ( -2.387 2.387 -0.210) 3.382 10.175 ( -1.484 1.484 2.384) 3.177 10.319 ( -5.167 5.167 3.514) 8.109 10.336 ( -21.051 21.051 6.491) 30.470 10.990 ( 15.049 -15.049 -2.711) 21.454 11.386 ( 1.075 -1.075 10.431) 10.542 12.223 ( 2.372 -2.372 12.717) 13.152 13.213 ( -12.431 12.431 -16.489) 24.103 15.875 ( -0.138 0.138 -0.054) 0.202 ======================= Grid point 23 (17/29) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( 3.193 -3.193 0.000) 4.516 1.385 ( 3.247 -3.247 0.000) 4.591 1.528 ( 12.213 -12.213 0.000) 17.272 1.612 ( 10.656 -10.656 0.000) 15.071 1.658 ( 10.574 -10.574 0.000) 14.955 2.319 ( -1.542 1.542 0.000) 2.181 2.450 ( 6.246 -6.246 0.000) 8.833 2.504 ( 1.593 -1.593 0.000) 2.253 2.514 ( -6.730 6.730 0.000) 9.518 2.962 ( 11.278 -11.278 0.000) 15.950 2.997 ( -2.369 2.369 0.000) 3.350 3.043 ( 2.105 -2.105 0.000) 2.976 3.130 ( 9.053 -9.053 0.000) 12.803 3.375 ( 1.164 -1.164 0.000) 1.646 3.376 ( -7.365 7.365 0.000) 10.415 3.777 ( 12.120 -12.120 0.000) 17.140 4.258 ( 11.290 -11.290 0.000) 15.967 4.522 ( 1.636 -1.636 0.000) 2.314 4.820 ( -8.449 8.449 0.000) 11.948 4.836 ( 6.067 -6.067 0.000) 8.580 5.002 ( -6.922 6.922 0.000) 9.789 6.055 ( -8.104 8.104 0.000) 11.460 6.101 ( 5.876 -5.876 0.000) 8.310 6.266 ( -3.477 3.477 0.000) 4.917 6.328 ( -11.991 11.991 0.000) 16.958 7.079 ( 16.651 -16.651 0.000) 23.548 7.364 ( 9.040 -9.040 0.000) 12.784 7.564 ( -4.173 4.173 0.000) 5.902 7.724 ( -20.091 20.091 0.000) 28.413 7.863 ( 1.650 -1.650 0.000) 2.334 7.920 ( -9.327 9.327 0.000) 13.190 7.977 ( 14.844 -14.844 0.000) 20.992 9.118 ( 3.697 -3.697 0.000) 5.229 9.264 ( 25.998 -25.998 0.000) 36.767 9.387 ( 20.163 -20.163 0.000) 28.515 9.951 ( 1.684 -1.684 0.000) 2.382 10.166 ( 2.124 -2.124 0.000) 3.004 10.193 ( 0.282 -0.282 0.000) 0.398 10.481 ( -4.736 4.736 0.000) 6.698 10.748 ( 4.027 -4.027 0.000) 5.694 10.978 ( -25.955 25.955 0.000) 36.706 11.546 ( -9.492 9.492 0.000) 13.424 12.286 ( -0.443 0.443 0.000) 0.627 13.390 ( -10.506 10.506 0.000) 14.858 15.881 ( -0.417 0.417 0.000) 0.589 ======================= Grid point 28 (18/29) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( -0.000 0.000 1.449) 1.449 1.307 ( -0.000 0.000 6.607) 6.607 1.307 ( -0.000 0.000 6.607) 6.607 1.816 ( -0.000 0.000 16.459) 16.459 1.816 ( -0.000 0.000 16.459) 16.459 2.442 ( -0.000 0.000 0.826) 0.826 2.442 ( -0.000 0.000 0.826) 0.826 2.595 ( -0.000 0.000 0.066) 0.066 2.706 ( -0.000 0.000 4.347) 4.347 2.773 ( 0.000 -0.000 -11.176) 11.176 2.773 ( 0.000 -0.000 -11.176) 11.176 2.962 ( -0.000 0.000 22.828) 22.828 3.061 ( -0.000 0.000 4.344) 4.344 3.473 ( -0.000 0.000 4.534) 4.534 3.473 ( -0.000 0.000 4.534) 4.534 3.805 ( -0.000 0.000 4.725) 4.725 4.132 ( -0.000 0.000 13.391) 13.391 4.506 ( -0.000 0.000 3.429) 3.429 4.506 ( -0.000 0.000 3.429) 3.429 4.825 ( 0.000 -0.000 -9.022) 9.022 5.238 ( 0.000 -0.000 -11.412) 11.412 5.638 ( 0.000 -0.000 -15.823) 15.823 5.638 ( 0.000 -0.000 -15.823) 15.823 6.076 ( -0.000 0.000 5.013) 5.013 6.076 ( -0.000 0.000 5.013) 5.013 7.052 ( 0.000 -0.000 -3.462) 3.462 7.077 ( 0.000 -0.000 -34.383) 34.383 7.355 ( -0.000 0.000 7.613) 7.613 7.355 ( -0.000 0.000 7.613) 7.613 8.328 ( 0.000 -0.000 -2.580) 2.580 8.328 ( 0.000 -0.000 -2.580) 2.580 8.528 ( -0.000 0.000 27.054) 27.054 9.055 ( 0.000 -0.000 -2.340) 2.340 9.055 ( 0.000 -0.000 -2.340) 2.340 9.164 ( -0.000 0.000 34.391) 34.391 9.993 ( -0.000 0.000 1.684) 1.684 9.993 ( -0.000 0.000 1.684) 1.684 10.196 ( -0.000 0.000 0.410) 0.410 10.370 ( 0.000 -0.000 -5.899) 5.899 11.291 ( -0.000 0.000 22.491) 22.491 11.818 ( 0.000 -0.000 -6.440) 6.440 11.979 ( 0.000 -0.000 -4.651) 4.651 11.979 ( 0.000 -0.000 -4.651) 4.651 12.948 ( 0.000 -0.000 -22.881) 22.881 15.881 ( 0.000 -0.000 -0.478) 0.478 ======================= Grid point 29 (19/29) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( -2.003 2.003 0.930) 2.982 1.378 ( -1.170 1.170 2.891) 3.331 1.479 ( -9.037 9.037 2.618) 13.046 1.971 ( 1.121 -1.121 12.270) 12.372 1.982 ( 0.059 -0.059 9.386) 9.386 2.386 ( 4.724 -4.724 0.643) 6.712 2.457 ( 1.441 -1.441 -0.822) 2.198 2.559 ( 1.401 -1.401 -3.496) 4.018 2.604 ( 1.808 -1.808 -7.958) 8.359 2.738 ( -5.145 5.145 0.710) 7.310 2.813 ( -5.501 5.501 -2.859) 8.288 3.117 ( -0.605 0.605 4.396) 4.479 3.176 ( -1.603 1.603 7.417) 7.756 3.479 ( 2.853 -2.853 -0.121) 4.037 3.505 ( 1.104 -1.104 1.956) 2.503 3.907 ( -6.714 6.714 3.889) 10.261 4.299 ( -0.483 0.483 9.184) 9.209 4.557 ( -0.640 0.640 1.275) 1.564 4.600 ( -4.802 4.802 2.617) 7.278 4.729 ( 0.889 -0.889 -3.393) 3.619 5.040 ( 4.966 -4.966 -9.320) 11.670 5.540 ( -4.782 4.782 -9.846) 11.945 5.545 ( -5.261 5.261 -8.723) 11.465 6.262 ( -11.624 11.624 3.039) 16.717 6.290 ( -13.366 13.366 2.482) 19.064 6.717 ( 3.216 -3.216 -19.739) 20.257 6.838 ( 12.288 -12.288 -0.987) 17.405 7.433 ( -0.517 0.517 4.228) 4.291 7.538 ( -5.694 5.694 3.483) 8.774 8.227 ( 6.091 -6.091 -0.643) 8.638 8.282 ( 2.208 -2.208 -0.111) 3.125 8.540 ( 11.909 -11.909 4.920) 17.545 9.043 ( -1.550 1.550 -0.724) 2.308 9.316 ( -17.547 17.547 5.997) 25.529 9.592 ( -9.222 9.222 16.816) 21.281 10.005 ( 0.305 -0.305 0.764) 0.878 10.036 ( -2.264 2.264 1.003) 3.355 10.176 ( 1.515 -1.515 -1.114) 2.415 10.299 ( 1.603 -1.603 -3.293) 3.997 11.269 ( 21.300 -21.300 3.568) 30.334 11.610 ( 5.266 -5.266 8.138) 11.031 11.798 ( 11.946 -11.946 -2.203) 17.038 12.200 ( -9.931 9.931 8.821) 16.585 12.713 ( -3.650 3.650 -24.714) 25.247 15.876 ( 0.077 -0.077 -0.221) 0.246 ======================= Grid point 30 (20/29) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( -1.416 1.416 0.000) 2.003 1.422 ( -0.971 0.971 0.000) 1.373 1.717 ( -8.042 8.042 0.000) 11.374 1.984 ( 4.500 -4.500 0.000) 6.364 2.012 ( 3.629 -3.629 0.000) 5.132 2.290 ( 2.192 -2.192 0.000) 3.099 2.317 ( 4.191 -4.191 0.000) 5.926 2.541 ( -0.139 0.139 0.000) 0.196 2.574 ( 0.154 -0.154 0.000) 0.218 2.843 ( -3.742 3.742 0.000) 5.292 2.970 ( -8.865 8.865 0.000) 12.538 3.163 ( 0.543 -0.543 0.000) 0.768 3.208 ( 0.955 -0.955 0.000) 1.350 3.406 ( 1.719 -1.719 0.000) 2.431 3.455 ( 4.113 -4.113 0.000) 5.816 4.172 ( -11.530 11.530 0.000) 16.306 4.261 ( 6.591 -6.591 0.000) 9.321 4.554 ( 1.650 -1.650 0.000) 2.334 4.742 ( -2.621 2.621 0.000) 3.706 4.759 ( -6.687 6.687 0.000) 9.456 4.853 ( 5.412 -5.412 0.000) 7.654 5.637 ( -8.295 8.295 0.000) 11.730 5.687 ( -10.365 10.365 0.000) 14.658 6.491 ( 5.882 -5.882 0.000) 8.319 6.533 ( 12.533 -12.533 0.000) 17.725 6.661 ( -20.295 20.295 0.000) 28.702 6.710 ( -20.592 20.592 0.000) 29.122 7.479 ( -1.593 1.593 0.000) 2.253 7.597 ( 3.096 -3.096 0.000) 4.378 8.055 ( 8.006 -8.006 0.000) 11.322 8.256 ( 12.414 -12.414 0.000) 17.556 8.257 ( 1.039 -1.039 0.000) 1.469 9.102 ( -2.963 2.963 0.000) 4.190 9.832 ( -22.180 22.180 0.000) 31.367 9.933 ( -10.589 10.589 0.000) 14.975 9.984 ( 2.631 -2.631 0.000) 3.721 10.105 ( 3.501 -3.501 0.000) 4.951 10.121 ( -4.489 4.489 0.000) 6.348 10.223 ( 2.774 -2.774 0.000) 3.924 10.685 ( 27.126 -27.126 0.000) 38.362 11.406 ( 19.377 -19.377 0.000) 27.403 11.543 ( 5.814 -5.814 0.000) 8.222 12.405 ( 4.617 -4.617 0.000) 6.530 12.732 ( -17.207 17.207 0.000) 24.335 15.873 ( 0.022 -0.022 0.000) 0.031 ======================= Grid point 40 (21/29) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( -0.000 0.000 0.000) 0.000 1.380 ( -0.000 0.000 0.000) 0.000 1.380 ( -0.000 0.000 0.000) 0.000 2.047 ( 0.000 -0.000 -0.000) 0.000 2.047 ( 0.000 -0.000 -0.000) 0.000 2.521 ( -0.000 0.000 0.000) 0.000 2.521 ( -0.000 0.000 0.000) 0.000 2.530 ( 0.000 -0.000 -0.000) 0.000 2.530 ( 0.000 -0.000 -0.000) 0.000 2.596 ( -0.000 0.000 0.000) 0.000 2.759 ( -0.000 0.000 0.000) 0.000 3.096 ( -0.000 0.000 0.000) 0.000 3.250 ( 0.000 -0.000 -0.000) 0.000 3.531 ( -0.000 0.000 0.000) 0.000 3.531 ( -0.000 0.000 0.000) 0.000 3.813 ( -0.000 0.000 0.000) 0.000 4.377 ( -0.000 0.000 0.000) 0.000 4.558 ( -0.000 0.000 0.000) 0.000 4.558 ( -0.000 0.000 0.000) 0.000 4.716 ( -0.000 0.000 0.000) 0.000 5.038 ( -0.000 0.000 0.000) 0.000 5.422 ( -0.000 0.000 0.000) 0.000 5.422 ( -0.000 0.000 0.000) 0.000 6.142 ( -0.000 0.000 0.000) 0.000 6.142 ( -0.000 0.000 0.000) 0.000 6.638 ( -0.000 0.000 0.000) 0.000 7.010 ( -0.000 0.000 0.000) 0.000 7.457 ( -0.000 0.000 0.000) 0.000 7.457 ( -0.000 0.000 0.000) 0.000 8.298 ( -0.000 0.000 0.000) 0.000 8.298 ( -0.000 0.000 0.000) 0.000 8.854 ( -0.000 0.000 0.000) 0.000 9.009 ( -0.000 0.000 0.000) 0.000 9.009 ( -0.000 0.000 0.000) 0.000 9.583 ( -0.000 0.000 0.000) 0.000 10.017 ( -0.000 0.000 0.000) 0.000 10.017 ( -0.000 0.000 0.000) 0.000 10.189 ( -0.000 0.000 0.000) 0.000 10.297 ( -0.000 0.000 0.000) 0.000 11.698 ( -0.000 0.000 0.000) 0.000 11.745 ( -0.000 0.000 0.000) 0.000 11.929 ( -0.000 0.000 0.000) 0.000 11.929 ( -0.000 0.000 0.000) 0.000 12.548 ( -0.000 0.000 0.000) 0.000 15.875 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 90 (22/29) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( -0.000 3.036 4.795) 5.676 1.194 ( -0.000 10.507 11.374) 15.485 1.296 ( -0.000 14.912 11.025) 18.545 1.394 ( -0.000 0.857 16.889) 16.911 1.471 ( -0.000 5.992 16.598) 17.646 2.295 ( -0.000 4.879 22.118) 22.650 2.397 ( -0.000 -3.312 5.191) 6.158 2.442 ( -0.000 1.944 -0.385) 1.982 2.627 ( 0.000 -0.838 -0.123) 0.847 2.674 ( -0.000 10.322 7.857) 12.973 2.907 ( -0.000 4.902 3.424) 5.979 3.021 ( -0.000 2.483 2.010) 3.195 3.021 ( 0.000 1.282 -2.384) 2.707 3.361 ( -0.000 0.224 3.592) 3.599 3.447 ( -0.000 3.830 -0.230) 3.837 3.579 ( -0.000 4.156 12.430) 13.106 3.983 ( -0.000 8.604 11.613) 14.454 4.461 ( -0.000 2.535 3.204) 4.086 4.589 ( -0.000 11.654 3.928) 12.298 5.005 ( 0.000 -6.119 -10.887) 12.489 5.208 ( 0.000 -10.081 -0.323) 10.086 5.924 ( -0.000 6.045 4.503) 7.538 6.114 ( 0.000 0.514 -11.918) 11.929 6.209 ( 0.000 10.095 -17.416) 20.131 6.443 ( -0.000 33.358 6.295) 33.947 6.761 ( 0.000 -19.831 -4.149) 20.261 7.182 ( -0.000 1.865 7.477) 7.706 7.450 ( -0.000 9.092 3.658) 9.800 7.733 ( -0.000 3.971 33.283) 33.519 7.917 ( 0.000 -5.521 -35.508) 35.935 7.932 ( -0.000 -6.745 29.387) 30.151 8.338 ( 0.000 -9.771 -7.158) 12.112 8.761 ( -0.000 19.560 11.704) 22.795 9.035 ( -0.000 0.826 5.108) 5.174 9.079 ( -0.000 4.936 14.413) 15.235 9.942 ( -0.000 -0.584 1.067) 1.217 10.048 ( -0.000 7.008 1.699) 7.211 10.149 ( -0.000 1.616 4.283) 4.578 10.524 ( 0.000 -1.238 -8.392) 8.483 10.824 ( -0.000 -5.868 7.860) 9.808 11.613 ( 0.000 -25.987 -18.040) 31.634 11.899 ( 0.000 -17.233 -8.887) 19.390 12.283 ( 0.000 2.191 -5.628) 6.040 13.480 ( 0.000 2.202 -15.156) 15.315 15.891 ( 0.000 -0.377 -0.679) 0.777 ======================= Grid point 91 (23/29) ======================= q-point: ( 0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( -0.057 2.888 3.436) 4.489 1.350 ( 4.051 5.500 5.848) 8.992 1.548 ( 6.644 0.891 14.696) 16.153 1.634 ( -7.282 11.369 9.076) 16.268 1.753 ( -4.754 5.360 11.200) 13.295 2.338 ( 2.901 -2.315 0.756) 3.788 2.463 ( -2.287 -0.858 -2.454) 3.463 2.485 ( 1.377 -0.311 4.574) 4.787 2.578 ( -2.102 -5.083 -1.380) 5.671 2.900 ( 1.960 10.032 5.340) 11.532 2.990 ( -0.395 2.377 0.610) 2.485 3.047 ( -6.145 6.930 -0.419) 9.272 3.163 ( -3.452 4.964 6.703) 9.027 3.383 ( 1.496 -6.286 -3.201) 7.211 3.408 ( -0.170 -1.889 2.239) 2.935 3.822 ( -2.205 8.651 13.570) 16.243 4.262 ( -4.500 12.116 9.506) 16.044 4.551 ( -4.278 -0.011 -0.181) 4.282 4.753 ( 0.445 8.779 -0.291) 8.795 4.800 ( 0.807 -4.342 -7.182) 8.431 5.030 ( 4.799 -9.433 -3.238) 11.067 5.910 ( -6.005 0.920 -18.214) 19.201 6.120 ( -0.411 9.373 -11.641) 14.951 6.270 ( -20.151 4.920 6.266) 21.669 6.463 ( 1.773 -19.114 -2.273) 19.330 6.933 ( -1.755 32.964 7.687) 33.894 7.262 ( 6.373 0.997 -12.855) 14.382 7.418 ( -6.212 -0.787 -17.236) 18.338 7.628 ( 2.618 5.944 -0.262) 6.501 7.940 ( 5.105 -8.700 8.616) 13.266 8.001 ( 7.783 -12.577 3.213) 15.136 8.227 ( -10.601 -7.337 8.467) 15.424 9.014 ( 11.232 6.556 9.038) 15.837 9.374 ( -12.446 20.323 23.202) 33.261 9.466 ( -5.301 16.441 21.444) 27.536 9.975 ( -3.153 0.709 1.318) 3.490 10.143 ( 0.217 4.922 0.999) 5.027 10.182 ( -0.015 0.641 -1.041) 1.222 10.406 ( 2.789 0.353 -7.376) 7.893 10.769 ( 10.946 -12.089 0.678) 16.322 11.075 ( -0.697 -26.924 -10.287) 28.831 11.578 ( 13.053 -13.621 0.234) 18.867 12.193 ( 10.253 0.533 -0.440) 10.276 13.358 ( -11.159 0.003 -18.368) 21.492 15.880 ( 0.067 -0.283 -0.433) 0.522 ======================= Grid point 92 (24/29) ======================= q-point: (-0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.127 ( 1.547 0.000 1.547) 2.188 1.391 ( 4.215 -0.000 4.215) 5.961 1.601 ( 11.099 0.000 11.099) 15.696 1.842 ( 2.316 -0.000 2.316) 3.276 1.873 ( 1.152 0.000 1.152) 1.629 2.299 ( 0.012 0.000 0.012) 0.017 2.453 ( -1.738 0.000 -1.738) 2.457 2.463 ( -1.053 -0.000 -1.053) 1.489 2.563 ( -0.914 -0.000 -0.914) 1.293 2.980 ( -1.419 0.000 -1.419) 2.006 3.008 ( 1.109 -0.000 1.109) 1.569 3.189 ( -2.490 -0.000 -2.490) 3.521 3.248 ( -0.351 0.000 -0.351) 0.496 3.286 ( -0.416 -0.000 -0.416) 0.589 3.390 ( 3.909 0.000 3.909) 5.528 4.033 ( 4.322 -0.000 4.322) 6.112 4.441 ( -3.234 0.000 -3.234) 4.573 4.550 ( -3.623 -0.000 -3.623) 5.124 4.674 ( 2.358 0.000 2.358) 3.335 4.858 ( -0.739 0.000 -0.739) 1.045 4.887 ( -1.075 0.000 -1.075) 1.520 5.834 ( -12.921 0.000 -12.921) 18.273 6.143 ( 0.157 -0.000 0.157) 0.222 6.249 ( -3.684 0.000 -3.684) 5.210 6.760 ( -13.215 -0.000 -13.215) 18.688 6.770 ( -13.659 0.000 -13.659) 19.317 7.357 ( 4.863 -0.000 4.863) 6.877 7.394 ( -1.388 0.000 -1.388) 1.963 7.593 ( -4.817 0.000 -4.817) 6.812 7.849 ( 8.507 0.000 8.507) 12.031 7.862 ( 6.114 0.000 6.114) 8.646 8.331 ( -2.357 0.000 -2.357) 3.333 9.033 ( 6.996 0.000 6.996) 9.894 9.848 ( 5.496 -0.000 5.496) 7.773 9.871 ( 6.977 0.000 6.977) 9.867 10.130 ( -0.654 -0.000 -0.654) 0.924 10.142 ( -1.112 -0.000 -1.112) 1.572 10.155 ( -1.116 0.000 -1.116) 1.579 10.260 ( 2.175 0.000 2.175) 3.076 10.365 ( 1.156 0.000 1.156) 1.635 10.919 ( -2.578 0.000 -2.578) 3.646 11.400 ( 17.237 0.000 17.237) 24.377 12.119 ( 7.125 0.000 7.125) 10.076 13.316 ( -17.782 0.000 -17.782) 25.147 15.875 ( -0.112 0.000 -0.112) 0.159 ======================= Grid point 100 (25/29) ======================= q-point: ( 0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( -0.000 4.025 2.320) 4.646 1.381 ( -0.000 5.160 5.168) 7.303 1.494 ( -0.000 13.099 5.672) 14.275 1.797 ( -0.000 -1.411 16.219) 16.280 1.837 ( -0.000 1.036 13.699) 13.738 2.400 ( 0.000 -0.897 -2.436) 2.596 2.428 ( -0.000 -1.957 2.358) 3.064 2.571 ( 0.000 -5.553 -6.016) 8.187 2.592 ( 0.000 -5.624 1.134) 5.737 2.859 ( -0.000 9.397 -2.354) 9.687 2.876 ( -0.000 6.918 -2.332) 7.300 3.019 ( -0.000 2.479 11.640) 11.901 3.138 ( -0.000 5.023 3.732) 6.257 3.442 ( 0.000 -5.220 -0.553) 5.249 3.462 ( -0.000 -0.937 3.967) 4.076 3.879 ( -0.000 6.828 11.219) 13.134 4.216 ( -0.000 7.634 9.098) 11.877 4.528 ( -0.000 0.893 1.817) 2.025 4.645 ( -0.000 9.621 1.475) 9.734 4.772 ( 0.000 -3.728 -7.012) 7.942 5.102 ( 0.000 -8.660 -8.447) 12.098 5.651 ( 0.000 0.908 -16.488) 16.513 5.820 ( -0.000 13.791 -13.598) 19.367 6.143 ( -0.000 5.509 5.514) 7.795 6.566 ( -0.000 35.694 4.359) 35.959 6.710 ( 0.000 -20.988 -1.425) 21.036 7.008 ( 0.000 -5.578 -33.981) 34.436 7.350 ( -0.000 0.521 6.241) 6.262 7.585 ( -0.000 10.868 4.845) 11.899 8.174 ( 0.000 -10.485 2.691) 10.825 8.232 ( 0.000 -9.970 -2.216) 10.213 8.342 ( -0.000 -9.873 12.625) 16.027 9.063 ( 0.000 1.096 -2.515) 2.744 9.332 ( -0.000 21.235 21.783) 30.420 9.465 ( -0.000 18.943 21.097) 28.354 9.977 ( -0.000 -0.537 1.780) 1.859 10.075 ( -0.000 6.896 0.656) 6.927 10.177 ( 0.000 -1.472 -1.030) 1.797 10.345 ( 0.000 -1.461 -6.153) 6.324 11.091 ( 0.000 -15.426 11.747) 19.389 11.291 ( 0.000 -31.499 -9.067) 32.778 11.861 ( -0.000 -8.312 8.443) 11.848 12.190 ( -0.000 6.553 -2.177) 6.905 13.008 ( 0.000 2.999 -24.862) 25.042 15.878 ( 0.000 -0.195 -0.399) 0.444 ======================= Grid point 101 (26/29) ======================= q-point: ( 0.62 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( 1.062 3.294 1.503) 3.774 1.452 ( 2.724 3.316 2.508) 4.971 1.731 ( -3.972 9.768 2.874) 10.929 1.909 ( 1.897 -3.767 10.368) 11.194 1.943 ( 1.798 -2.925 4.588) 5.731 2.315 ( 3.725 -2.064 -1.187) 4.421 2.397 ( 3.054 -0.527 -6.902) 7.566 2.476 ( -4.374 -4.394 1.056) 6.289 2.558 ( -1.103 -1.337 -0.436) 1.787 2.895 ( -0.824 4.847 -2.995) 5.757 3.002 ( -3.116 9.289 0.619) 9.818 3.135 ( 1.470 0.916 5.992) 6.238 3.229 ( -1.419 1.834 -0.975) 2.516 3.327 ( -1.057 -8.722 -2.029) 9.017 3.470 ( 2.215 -1.306 1.698) 3.082 4.122 ( -0.841 7.600 11.538) 13.842 4.338 ( 0.640 3.323 -4.486) 5.619 4.502 ( -3.137 -5.018 -1.407) 6.083 4.729 ( 1.287 1.361 1.975) 2.722 4.774 ( -3.430 6.829 1.746) 7.839 4.900 ( 2.998 -5.680 -6.872) 9.406 5.555 ( -9.589 0.438 -9.530) 13.526 5.920 ( -0.329 20.689 -4.260) 21.126 6.395 ( -16.826 1.959 3.139) 17.228 6.430 ( -1.431 -15.524 -0.785) 15.610 6.587 ( 3.301 -7.578 -20.145) 21.775 7.064 ( -2.639 37.970 3.270) 38.201 7.415 ( -2.516 -0.761 1.078) 2.841 7.656 ( 5.033 -3.380 0.130) 6.064 8.035 ( 6.875 -7.789 1.590) 10.510 8.120 ( 3.651 -8.851 8.282) 12.660 8.292 ( -0.953 -6.934 -3.864) 7.995 9.058 ( -3.752 0.294 -1.500) 4.051 9.888 ( -4.804 20.051 12.736) 24.235 9.901 ( -5.486 18.525 14.440) 24.120 10.004 ( -0.449 2.600 0.542) 2.693 10.119 ( 1.085 -1.887 -2.838) 3.577 10.139 ( -0.107 0.887 -1.483) 1.731 10.294 ( 2.072 7.706 -2.345) 8.317 10.648 ( 20.182 -30.504 -4.560) 36.859 11.021 ( -8.536 -26.767 -0.385) 28.098 11.834 ( 25.474 1.911 14.380) 29.315 12.268 ( -0.306 -0.683 9.314) 9.344 12.831 ( -16.860 3.974 -24.623) 30.105 15.873 ( -0.014 -0.080 -0.138) 0.160 ======================= Grid point 102 (27/29) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( 2.943 -0.417 0.000) 2.972 1.456 ( 3.227 0.111 0.000) 3.228 1.790 ( 8.102 -0.800 0.000) 8.141 1.799 ( 5.644 -11.586 -0.000) 12.888 1.886 ( 7.192 -4.342 0.000) 8.401 2.335 ( 2.751 4.778 0.000) 5.514 2.343 ( -5.057 5.414 0.000) 7.409 2.499 ( -3.478 -1.894 -0.000) 3.960 2.542 ( 1.278 -1.037 0.000) 1.646 2.944 ( -2.757 2.875 0.000) 3.983 3.090 ( 2.775 -7.588 -0.000) 8.080 3.094 ( 0.956 -3.251 -0.000) 3.388 3.250 ( -2.230 8.701 0.000) 8.982 3.262 ( 0.703 -6.308 -0.000) 6.347 3.438 ( 3.799 0.756 0.000) 3.874 4.073 ( 12.524 -8.928 0.000) 15.381 4.428 ( 2.231 -8.511 -0.000) 8.798 4.442 ( -7.413 9.342 0.000) 11.925 4.748 ( 2.634 -2.754 -0.000) 3.810 4.804 ( -3.471 -1.094 -0.000) 3.639 4.909 ( -4.451 6.947 0.000) 8.251 5.665 ( -17.244 -0.082 -0.000) 17.245 6.169 ( -0.237 22.235 0.000) 22.236 6.185 ( -2.080 -16.248 -0.000) 16.380 6.322 ( 4.879 -6.832 -0.000) 8.395 6.844 ( -34.749 7.754 -0.000) 35.603 7.335 ( 6.551 -17.979 -0.000) 19.135 7.458 ( 1.036 -12.164 -0.000) 12.208 7.530 ( -4.234 26.955 0.000) 27.285 7.950 ( 6.424 4.880 0.000) 8.067 8.022 ( 9.023 -3.981 0.000) 9.862 8.216 ( 2.326 0.525 0.000) 2.385 9.106 ( -4.884 -1.783 -0.000) 5.199 9.836 ( 15.719 -11.543 0.000) 19.502 9.935 ( 25.570 -26.258 -0.000) 36.651 10.010 ( 2.691 -3.486 -0.000) 4.404 10.137 ( -3.513 2.816 -0.000) 4.502 10.167 ( -1.228 -1.287 -0.000) 1.779 10.383 ( -0.829 3.153 0.000) 3.260 10.507 ( -13.359 33.507 0.000) 36.071 10.838 ( -1.864 -8.177 -0.000) 8.387 11.670 ( 21.815 7.290 0.000) 23.001 12.298 ( 1.293 -4.087 -0.000) 4.287 12.994 ( -23.196 5.413 -0.000) 23.819 15.874 ( -0.195 0.124 -0.000) 0.231 ======================= Grid point 109 (28/29) ======================= q-point: (-0.38 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( -0.000 4.822 0.000) 4.822 1.440 ( -0.000 4.237 0.000) 4.237 1.558 ( -0.000 12.795 0.000) 12.795 2.023 ( 0.000 -2.634 -0.000) 2.634 2.043 ( 0.000 -2.429 -0.000) 2.429 2.367 ( 0.000 -4.345 0.000) 4.345 2.432 ( 0.000 -5.835 0.000) 5.835 2.487 ( 0.000 -3.169 0.000) 3.169 2.539 ( -0.000 0.531 -0.000) 0.531 2.818 ( -0.000 4.158 0.000) 4.158 2.841 ( -0.000 12.722 0.000) 12.722 3.168 ( -0.000 4.668 0.000) 4.668 3.218 ( 0.000 -1.736 -0.000) 1.736 3.407 ( 0.000 -9.123 0.000) 9.123 3.511 ( 0.000 -1.539 0.000) 1.539 4.023 ( -0.000 14.207 -0.000) 14.207 4.351 ( 0.000 -1.719 0.000) 1.719 4.531 ( 0.000 -4.104 0.000) 4.104 4.680 ( -0.000 8.148 0.000) 8.148 4.719 ( -0.000 1.722 0.000) 1.722 4.940 ( 0.000 -6.056 0.000) 6.056 5.430 ( -0.000 0.523 0.000) 0.523 5.654 ( -0.000 18.136 0.000) 18.136 6.213 ( -0.000 5.798 0.000) 5.798 6.564 ( 0.000 -5.959 0.000) 5.959 6.622 ( -0.000 35.949 0.000) 35.949 6.695 ( 0.000 -20.638 0.000) 20.638 7.428 ( 0.000 -1.967 0.000) 1.967 7.651 ( -0.000 8.896 0.000) 8.896 8.195 ( 0.000 -6.786 0.000) 6.786 8.217 ( 0.000 -7.430 0.000) 7.430 8.462 ( 0.000 -16.282 0.000) 16.282 9.007 ( 0.000 -0.125 0.000) 0.125 9.570 ( -0.000 30.464 0.000) 30.464 9.788 ( -0.000 14.812 0.000) 14.812 10.003 ( 0.000 -0.240 0.000) 0.240 10.081 ( -0.000 5.423 0.000) 5.423 10.148 ( 0.000 -3.347 0.000) 3.347 10.269 ( 0.000 -1.585 0.000) 1.585 11.188 ( 0.000 -33.210 0.000) 33.210 11.228 ( 0.000 -26.024 0.000) 26.024 12.169 ( -0.000 8.246 0.000) 8.246 12.229 ( -0.000 11.787 0.000) 11.787 12.468 ( 0.000 -6.060 -0.000) 6.060 15.874 ( 0.000 -0.113 0.000) 0.113 ======================= Grid point 180 (29/29) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( 0.000 -0.000 0.000) 0.000 1.506 ( -0.000 0.000 0.000) 0.000 1.863 ( 0.000 -11.900 -0.000) 11.900 1.863 ( -0.000 11.900 -0.000) 11.900 1.970 ( -0.000 -0.000 0.000) 0.000 2.345 ( 0.000 -0.000 -0.000) 0.000 2.389 ( 0.000 -4.300 0.000) 4.300 2.389 ( -0.000 4.300 0.000) 4.300 2.545 ( -0.000 -0.000 0.000) 0.000 2.879 ( -0.000 -0.000 0.000) 0.000 3.144 ( 0.000 -12.841 -0.000) 12.841 3.144 ( -0.000 12.841 -0.000) 12.841 3.200 ( -0.000 0.000 0.000) 0.000 3.238 ( -0.000 -0.000 0.000) 0.000 3.483 ( -0.000 -0.000 0.000) 0.000 4.325 ( 0.000 -0.000 -0.000) 0.000 4.341 ( 0.000 -11.696 0.000) 11.696 4.341 ( -0.000 11.696 0.000) 11.696 4.801 ( -0.000 0.000 0.000) 0.000 4.808 ( 0.000 -5.137 -0.000) 5.137 4.808 ( -0.000 5.137 0.000) 5.137 5.438 ( -0.000 -0.000 0.000) 0.000 6.165 ( 0.000 -23.873 0.000) 23.873 6.165 ( -0.000 23.873 0.000) 23.873 6.373 ( -0.000 0.000 0.000) 0.000 6.401 ( 0.000 -0.000 0.000) 0.000 7.399 ( 0.000 -0.000 0.000) 0.000 7.476 ( 0.000 -29.145 0.000) 29.145 7.476 ( -0.000 29.145 0.000) 29.145 8.096 ( 0.000 -0.000 -0.000) 0.000 8.163 ( 0.000 -8.086 0.000) 8.086 8.163 ( -0.000 8.086 0.000) 8.086 9.006 ( -0.000 -0.000 0.000) 0.000 10.045 ( 0.000 -3.578 -0.000) 3.578 10.045 ( -0.000 3.578 0.000) 3.578 10.059 ( -0.000 0.000 0.000) 0.000 10.089 ( -0.000 -0.000 0.000) 0.000 10.359 ( 0.000 -35.748 0.000) 35.748 10.359 ( -0.000 35.748 0.000) 35.748 10.390 ( -0.000 0.000 0.000) 0.000 10.748 ( 0.000 -0.000 0.000) 0.000 12.319 ( 0.000 -6.020 0.000) 6.020 12.319 ( -0.000 6.020 0.000) 6.020 12.371 ( 0.000 -0.000 -0.000) 0.000 15.872 ( 0.000 -0.000 0.000) 0.000 =================== 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 3/23040 10.0 246.589 246.589 246.589 -0.000 0.000 -0.000 3/23040 20.0 54.282 54.282 54.282 -0.000 0.000 -0.000 3/23040 30.0 27.271 27.271 27.271 -0.000 0.000 -0.000 3/23040 40.0 17.224 17.224 17.224 0.000 0.000 -0.000 3/23040 50.0 12.058 12.058 12.058 0.000 0.000 -0.000 3/23040 60.0 9.042 9.042 9.042 0.000 0.000 -0.000 3/23040 70.0 7.143 7.143 7.143 0.000 0.000 -0.000 3/23040 80.0 5.877 5.877 5.877 0.000 0.000 -0.000 3/23040 90.0 4.988 4.988 4.988 0.000 0.000 -0.000 3/23040 100.0 4.338 4.338 4.338 0.000 0.000 -0.000 3/23040 110.0 3.845 3.845 3.845 0.000 0.000 -0.000 3/23040 120.0 3.458 3.458 3.458 0.000 0.000 -0.000 3/23040 130.0 3.147 3.147 3.147 0.000 0.000 -0.000 3/23040 140.0 2.892 2.892 2.892 0.000 0.000 -0.000 3/23040 150.0 2.678 2.678 2.678 0.000 0.000 -0.000 3/23040 160.0 2.496 2.496 2.496 0.000 0.000 -0.000 3/23040 170.0 2.339 2.339 2.339 0.000 0.000 -0.000 3/23040 180.0 2.202 2.202 2.202 0.000 0.000 -0.000 3/23040 190.0 2.081 2.081 2.081 0.000 0.000 -0.000 3/23040 200.0 1.973 1.973 1.973 0.000 0.000 -0.000 3/23040 210.0 1.876 1.876 1.876 0.000 0.000 -0.000 3/23040 220.0 1.789 1.789 1.789 0.000 0.000 -0.000 3/23040 230.0 1.710 1.710 1.710 0.000 0.000 -0.000 3/23040 240.0 1.638 1.638 1.638 0.000 0.000 -0.000 3/23040 250.0 1.572 1.572 1.572 0.000 0.000 -0.000 3/23040 260.0 1.511 1.511 1.511 0.000 0.000 -0.000 3/23040 270.0 1.455 1.455 1.455 0.000 0.000 -0.000 3/23040 280.0 1.403 1.403 1.403 0.000 0.000 -0.000 3/23040 290.0 1.354 1.354 1.354 0.000 0.000 -0.000 3/23040 300.0 1.309 1.309 1.309 0.000 0.000 -0.000 3/23040 310.0 1.267 1.267 1.267 0.000 0.000 -0.000 3/23040 320.0 1.227 1.227 1.227 0.000 0.000 -0.000 3/23040 330.0 1.190 1.190 1.190 0.000 0.000 -0.000 3/23040 340.0 1.155 1.155 1.155 0.000 0.000 -0.000 3/23040 350.0 1.122 1.122 1.122 0.000 0.000 -0.000 3/23040 360.0 1.091 1.091 1.091 0.000 0.000 -0.000 3/23040 370.0 1.062 1.062 1.062 0.000 0.000 -0.000 3/23040 380.0 1.034 1.034 1.034 0.000 0.000 -0.000 3/23040 390.0 1.008 1.008 1.008 0.000 0.000 -0.000 3/23040 400.0 0.983 0.983 0.983 0.000 0.000 -0.000 3/23040 410.0 0.959 0.959 0.959 0.000 0.000 -0.000 3/23040 420.0 0.936 0.936 0.936 0.000 0.000 -0.000 3/23040 430.0 0.914 0.914 0.914 0.000 0.000 -0.000 3/23040 440.0 0.894 0.894 0.894 0.000 0.000 -0.000 3/23040 450.0 0.874 0.874 0.874 0.000 0.000 -0.000 3/23040 460.0 0.855 0.855 0.855 0.000 0.000 -0.000 3/23040 470.0 0.837 0.837 0.837 0.000 0.000 -0.000 3/23040 480.0 0.820 0.820 0.820 0.000 0.000 -0.000 3/23040 490.0 0.803 0.803 0.803 0.000 0.000 -0.000 3/23040 500.0 0.787 0.787 0.787 0.000 0.000 -0.000 3/23040 510.0 0.772 0.772 0.772 0.000 0.000 -0.000 3/23040 520.0 0.757 0.757 0.757 0.000 0.000 -0.000 3/23040 530.0 0.743 0.743 0.743 0.000 0.000 -0.000 3/23040 540.0 0.729 0.729 0.729 0.000 0.000 -0.000 3/23040 550.0 0.716 0.716 0.716 0.000 0.000 -0.000 3/23040 560.0 0.703 0.703 0.703 0.000 0.000 -0.000 3/23040 570.0 0.691 0.691 0.691 0.000 0.000 -0.000 3/23040 580.0 0.679 0.679 0.679 0.000 0.000 -0.000 3/23040 590.0 0.667 0.667 0.667 0.000 0.000 -0.000 3/23040 600.0 0.656 0.656 0.656 0.000 0.000 -0.000 3/23040 610.0 0.646 0.646 0.646 0.000 0.000 -0.000 3/23040 620.0 0.635 0.635 0.635 0.000 0.000 -0.000 3/23040 630.0 0.625 0.625 0.625 0.000 0.000 -0.000 3/23040 640.0 0.615 0.615 0.615 0.000 0.000 -0.000 3/23040 650.0 0.606 0.606 0.606 0.000 0.000 -0.000 3/23040 660.0 0.597 0.597 0.597 0.000 0.000 -0.000 3/23040 670.0 0.588 0.588 0.588 0.000 0.000 -0.000 3/23040 680.0 0.579 0.579 0.579 0.000 0.000 -0.000 3/23040 690.0 0.571 0.571 0.571 0.000 0.000 -0.000 3/23040 700.0 0.563 0.563 0.563 0.000 0.000 -0.000 3/23040 710.0 0.555 0.555 0.555 0.000 0.000 -0.000 3/23040 720.0 0.547 0.547 0.547 0.000 0.000 -0.000 3/23040 730.0 0.540 0.540 0.540 0.000 0.000 -0.000 3/23040 740.0 0.533 0.533 0.533 0.000 0.000 -0.000 3/23040 750.0 0.525 0.525 0.525 0.000 0.000 -0.000 3/23040 760.0 0.519 0.519 0.519 0.000 0.000 -0.000 3/23040 770.0 0.512 0.512 0.512 0.000 0.000 -0.000 3/23040 780.0 0.505 0.505 0.505 0.000 0.000 -0.000 3/23040 790.0 0.499 0.499 0.499 0.000 0.000 -0.000 3/23040 800.0 0.493 0.493 0.493 0.000 0.000 -0.000 3/23040 810.0 0.487 0.487 0.487 0.000 0.000 -0.000 3/23040 820.0 0.481 0.481 0.481 0.000 0.000 -0.000 3/23040 830.0 0.475 0.475 0.475 0.000 0.000 -0.000 3/23040 840.0 0.469 0.469 0.469 0.000 0.000 -0.000 3/23040 850.0 0.464 0.464 0.464 0.000 0.000 -0.000 3/23040 860.0 0.458 0.458 0.458 0.000 0.000 -0.000 3/23040 870.0 0.453 0.453 0.453 0.000 0.000 -0.000 3/23040 880.0 0.448 0.448 0.448 0.000 0.000 -0.000 3/23040 890.0 0.443 0.443 0.443 0.000 0.000 -0.000 3/23040 900.0 0.438 0.438 0.438 0.000 0.000 -0.000 3/23040 910.0 0.433 0.433 0.433 0.000 0.000 -0.000 3/23040 920.0 0.429 0.429 0.429 0.000 0.000 -0.000 3/23040 930.0 0.424 0.424 0.424 0.000 0.000 -0.000 3/23040 940.0 0.420 0.420 0.420 0.000 0.000 -0.000 3/23040 950.0 0.415 0.415 0.415 0.000 0.000 -0.000 3/23040 960.0 0.411 0.411 0.411 0.000 0.000 -0.000 3/23040 970.0 0.407 0.407 0.407 0.000 0.000 -0.000 3/23040 980.0 0.402 0.402 0.402 0.000 0.000 -0.000 3/23040 990.0 0.398 0.398 0.398 0.000 0.000 -0.000 3/23040 1000.0 0.394 0.394 0.394 0.000 0.000 -0.000 3/23040 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:45:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|