----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:03:19]------------------------- 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 5.753787530000000 5.753787530000000 b 5.753787530000000 0.000000000000000 5.753787530000000 c 5.753787530000000 5.753787530000000 0.000000000000000 Atomic positions (fractional): *1 I 0.75446536829844 0.24553463170156 0.75446536829844 126.904 2 I 0.75446536829844 0.75446536829844 0.24553463170156 126.904 3 I 0.24553463170156 0.24553463170156 0.75446536829844 126.904 4 I 0.24553463170156 0.75446536829844 0.24553463170156 126.904 5 I 0.75446536829844 0.24553463170156 0.24553463170156 126.904 6 I 0.24553463170156 0.75446536829844 0.75446536829844 126.904 *7 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 8 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 *9 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.507575060000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.507575060000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.507575060000001 Atomic positions (fractional): *1 I 0.50000000000000 0.25446536829844 0.00000000000000 126.904 > 1 2 I 0.00000000000000 0.00000000000000 0.75446536829844 126.904 > 2 3 I 0.50000000000000 0.00000000000000 0.74553463170156 126.904 > 3 4 I 0.50000000000000 0.74553463170156 0.00000000000000 126.904 > 4 5 I 0.24553463170156 0.00000000000000 0.00000000000000 126.904 > 5 6 I 0.75446536829844 0.00000000000000 0.00000000000000 126.904 > 6 7 I 0.50000000000000 0.75446536829844 0.50000000000000 126.904 > 1 8 I 0.00000000000000 0.50000000000000 0.25446536829844 126.904 > 2 9 I 0.50000000000000 0.50000000000000 0.24553463170156 126.904 > 3 10 I 0.50000000000000 0.24553463170156 0.50000000000000 126.904 > 4 11 I 0.24553463170156 0.50000000000000 0.50000000000000 126.904 > 5 12 I 0.75446536829844 0.50000000000000 0.50000000000000 126.904 > 6 13 I 0.00000000000000 0.25446536829844 0.50000000000000 126.904 > 1 14 I 0.50000000000000 0.00000000000000 0.25446536829844 126.904 > 2 15 I 0.00000000000000 0.00000000000000 0.24553463170156 126.904 > 3 16 I 0.00000000000000 0.74553463170156 0.50000000000000 126.904 > 4 17 I 0.74553463170156 0.00000000000000 0.50000000000000 126.904 > 5 18 I 0.25446536829844 0.00000000000000 0.50000000000000 126.904 > 6 19 I 0.00000000000000 0.75446536829844 0.00000000000000 126.904 > 1 20 I 0.50000000000000 0.50000000000000 0.75446536829844 126.904 > 2 21 I 0.00000000000000 0.50000000000000 0.74553463170156 126.904 > 3 22 I 0.00000000000000 0.24553463170156 0.00000000000000 126.904 > 4 23 I 0.74553463170156 0.50000000000000 0.00000000000000 126.904 > 5 24 I 0.25446536829844 0.50000000000000 0.00000000000000 126.904 > 6 *25 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 7 26 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 8 27 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 7 28 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 8 29 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 7 30 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 8 31 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 7 32 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 8 *33 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 > 9 34 Hf 0.00000000000000 0.50000000000000 0.50000000000000 178.490 > 9 35 Hf 0.50000000000000 0.00000000000000 0.50000000000000 178.490 > 9 36 Hf 0.50000000000000 0.50000000000000 0.00000000000000 178.490 > 9 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.507575060000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.507575060000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.507575060000001 Atomic positions (fractional): *1 I 0.50000000000000 0.25446536829844 0.00000000000000 126.904 > 1 2 I 0.00000000000000 0.00000000000000 0.75446536829844 126.904 > 2 3 I 0.50000000000000 0.00000000000000 0.74553463170156 126.904 > 3 4 I 0.50000000000000 0.74553463170156 0.00000000000000 126.904 > 4 5 I 0.24553463170156 0.00000000000000 0.00000000000000 126.904 > 5 6 I 0.75446536829844 0.00000000000000 0.00000000000000 126.904 > 6 7 I 0.50000000000000 0.75446536829844 0.50000000000000 126.904 > 1 8 I 0.00000000000000 0.50000000000000 0.25446536829844 126.904 > 2 9 I 0.50000000000000 0.50000000000000 0.24553463170156 126.904 > 3 10 I 0.50000000000000 0.24553463170156 0.50000000000000 126.904 > 4 11 I 0.24553463170156 0.50000000000000 0.50000000000000 126.904 > 5 12 I 0.75446536829844 0.50000000000000 0.50000000000000 126.904 > 6 13 I 0.00000000000000 0.25446536829844 0.50000000000000 126.904 > 1 14 I 0.50000000000000 0.00000000000000 0.25446536829844 126.904 > 2 15 I 0.00000000000000 0.00000000000000 0.24553463170156 126.904 > 3 16 I 0.00000000000000 0.74553463170156 0.50000000000000 126.904 > 4 17 I 0.74553463170156 0.00000000000000 0.50000000000000 126.904 > 5 18 I 0.25446536829844 0.00000000000000 0.50000000000000 126.904 > 6 19 I 0.00000000000000 0.75446536829844 0.00000000000000 126.904 > 1 20 I 0.50000000000000 0.50000000000000 0.75446536829844 126.904 > 2 21 I 0.00000000000000 0.50000000000000 0.74553463170156 126.904 > 3 22 I 0.00000000000000 0.24553463170156 0.00000000000000 126.904 > 4 23 I 0.74553463170156 0.50000000000000 0.00000000000000 126.904 > 5 24 I 0.25446536829844 0.50000000000000 0.00000000000000 126.904 > 6 *25 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 7 26 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 8 27 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 7 28 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 8 29 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 7 30 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 8 31 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 7 32 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 8 *33 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 > 9 34 Hf 0.00000000000000 0.50000000000000 0.50000000000000 178.490 > 9 35 Hf 0.50000000000000 0.00000000000000 0.50000000000000 178.490 > 9 36 Hf 0.50000000000000 0.50000000000000 0.00000000000000 178.490 > 9 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5286263 0.0000000 0.0000000 0.0000000 4.5286263 0.0000000 0.0000000 0.0000000 4.5286263 -------------------------- Born effective charges -------------------------- 1 I -0.8332751 0.0000000 0.0000000 0.0000000 -2.1574715 0.0000000 0.0000000 0.0000000 -0.8332751 2 I -0.8332751 0.0000000 0.0000000 0.0000000 -0.8332751 0.0000000 0.0000000 0.0000000 -2.1574715 3 I -0.8332751 0.0000000 0.0000000 0.0000000 -0.8332751 0.0000000 0.0000000 0.0000000 -2.1574715 4 I -0.8332751 0.0000000 0.0000000 0.0000000 -2.1574715 0.0000000 0.0000000 0.0000000 -0.8332751 5 I -2.1574715 0.0000000 0.0000000 0.0000000 -0.8332751 0.0000000 0.0000000 0.0000000 -0.8332751 6 I -2.1574715 0.0000000 0.0000000 0.0000000 -0.8332751 0.0000000 0.0000000 0.0000000 -0.8332751 7 Cs 1.3950270 0.0000000 0.0000000 0.0000000 1.3950270 0.0000000 0.0000000 0.0000000 1.3950270 8 Cs 1.3950270 0.0000000 0.0000000 0.0000000 1.3950270 0.0000000 0.0000000 0.0000000 1.3950270 9 Hf 4.8579894 0.0000000 0.0000000 0.0000000 4.8579894 0.0000000 0.0000000 0.0000000 4.8579894 ---------------------------------------------------------------------------- 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: 108/108 Permutation basis: 1998/1998 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 55 Number of blocks in projector: 55 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: 42 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 13 Use standard eigh solver. Tree of FC basis block matrices: - (55, 51), data: False |-- (13, 13), data: True |-- (42, 38), data: True ----- Solver_atoms: 1 -- 36 / 36 Time (Solver_compr_matrix_reshape): 0.000 Solver_block: 80 / 80 - Time: 0.006 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.007 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 108/108 Permutation basis: 1998/1998 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 55 Number of blocks in projector: 55 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: 42 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 13 Use standard eigh solver. Tree of FC basis block matrices: - (55, 51), data: False |-- (13, 13), data: True |-- (42, 38), 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 08:03:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:03:21]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.753787530000000 5.753787530000000 b 5.753787530000000 0.000000000000000 5.753787530000000 c 5.753787530000000 5.753787530000000 0.000000000000000 Atomic positions (fractional): 1 I 0.75446536829844 0.24553463170156 0.75446536829844 126.904 2 I 0.75446536829844 0.75446536829844 0.24553463170156 126.904 3 I 0.24553463170156 0.24553463170156 0.75446536829844 126.904 4 I 0.24553463170156 0.75446536829844 0.24553463170156 126.904 5 I 0.75446536829844 0.24553463170156 0.24553463170156 126.904 6 I 0.24553463170156 0.75446536829844 0.75446536829844 126.904 7 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 8 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 9 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.507575060000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.507575060000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.507575060000001 Atomic positions (fractional): 1 I 0.50000000000000 0.25446536829844 0.00000000000000 126.904 > 1 2 I 0.00000000000000 0.00000000000000 0.75446536829844 126.904 > 2 3 I 0.50000000000000 0.00000000000000 0.74553463170156 126.904 > 3 4 I 0.50000000000000 0.74553463170156 0.00000000000000 126.904 > 4 5 I 0.24553463170156 0.00000000000000 0.00000000000000 126.904 > 5 6 I 0.75446536829844 0.00000000000000 0.00000000000000 126.904 > 6 7 I 0.50000000000000 0.75446536829844 0.50000000000000 126.904 > 1 8 I 0.00000000000000 0.50000000000000 0.25446536829844 126.904 > 2 9 I 0.50000000000000 0.50000000000000 0.24553463170156 126.904 > 3 10 I 0.50000000000000 0.24553463170156 0.50000000000000 126.904 > 4 11 I 0.24553463170156 0.50000000000000 0.50000000000000 126.904 > 5 12 I 0.75446536829844 0.50000000000000 0.50000000000000 126.904 > 6 13 I 0.00000000000000 0.25446536829844 0.50000000000000 126.904 > 1 14 I 0.50000000000000 0.00000000000000 0.25446536829844 126.904 > 2 15 I 0.00000000000000 0.00000000000000 0.24553463170156 126.904 > 3 16 I 0.00000000000000 0.74553463170156 0.50000000000000 126.904 > 4 17 I 0.74553463170156 0.00000000000000 0.50000000000000 126.904 > 5 18 I 0.25446536829844 0.00000000000000 0.50000000000000 126.904 > 6 19 I 0.00000000000000 0.75446536829844 0.00000000000000 126.904 > 1 20 I 0.50000000000000 0.50000000000000 0.75446536829844 126.904 > 2 21 I 0.00000000000000 0.50000000000000 0.74553463170156 126.904 > 3 22 I 0.00000000000000 0.24553463170156 0.00000000000000 126.904 > 4 23 I 0.74553463170156 0.50000000000000 0.00000000000000 126.904 > 5 24 I 0.25446536829844 0.50000000000000 0.00000000000000 126.904 > 6 25 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 25 26 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 26 27 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 25 28 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 26 29 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 25 30 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 26 31 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 25 32 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 26 33 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 > 33 34 Hf 0.00000000000000 0.50000000000000 0.50000000000000 178.490 > 33 35 Hf 0.50000000000000 0.00000000000000 0.50000000000000 178.490 > 33 36 Hf 0.50000000000000 0.50000000000000 0.00000000000000 178.490 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5286263 0.0000000 0.0000000 0.0000000 4.5286263 0.0000000 0.0000000 0.0000000 4.5286263 -------------------------- Born effective charges -------------------------- 1 I -0.8332751 0.0000000 0.0000000 0.0000000 -2.1574715 0.0000000 0.0000000 0.0000000 -0.8332751 2 I -0.8332751 0.0000000 0.0000000 0.0000000 -0.8332751 0.0000000 0.0000000 0.0000000 -2.1574715 3 I -0.8332751 0.0000000 0.0000000 0.0000000 -0.8332751 0.0000000 0.0000000 0.0000000 -2.1574715 4 I -0.8332751 0.0000000 0.0000000 0.0000000 -2.1574715 0.0000000 0.0000000 0.0000000 -0.8332751 5 I -2.1574715 0.0000000 0.0000000 0.0000000 -0.8332751 0.0000000 0.0000000 0.0000000 -0.8332751 6 I -2.1574715 0.0000000 0.0000000 0.0000000 -0.8332751 0.0000000 0.0000000 0.0000000 -0.8332751 7 Cs 1.3950270 0.0000000 0.0000000 0.0000000 1.3950270 0.0000000 0.0000000 0.0000000 1.3950270 8 Cs 1.3950270 0.0000000 0.0000000 0.0000000 1.3950270 0.0000000 0.0000000 0.0000000 1.3950270 9 Hf 4.8579894 0.0000000 0.0000000 0.0000000 4.8579894 0.0000000 0.0000000 0.0000000 4.8579894 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 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[ 33, 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: 0.00000054 (xyz) 0.00000054 (xyz) 0.00000054 (xzy) 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 08:03:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:03:22]------------------------- 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: 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 5.753787530000000 5.753787530000000 b 5.753787530000000 0.000000000000000 5.753787530000000 c 5.753787530000000 5.753787530000000 0.000000000000000 Atomic positions (fractional): 1 I 0.75446536829844 0.24553463170156 0.75446536829844 126.904 2 I 0.75446536829844 0.75446536829844 0.24553463170156 126.904 3 I 0.24553463170156 0.24553463170156 0.75446536829844 126.904 4 I 0.24553463170156 0.75446536829844 0.24553463170156 126.904 5 I 0.75446536829844 0.24553463170156 0.24553463170156 126.904 6 I 0.24553463170156 0.75446536829844 0.75446536829844 126.904 7 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 8 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 9 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.507575060000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.507575060000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.507575060000001 Atomic positions (fractional): 1 I 0.50000000000000 0.25446536829844 0.00000000000000 126.904 > 1 2 I 0.00000000000000 0.00000000000000 0.75446536829844 126.904 > 2 3 I 0.50000000000000 0.00000000000000 0.74553463170156 126.904 > 3 4 I 0.50000000000000 0.74553463170156 0.00000000000000 126.904 > 4 5 I 0.24553463170156 0.00000000000000 0.00000000000000 126.904 > 5 6 I 0.75446536829844 0.00000000000000 0.00000000000000 126.904 > 6 7 I 0.50000000000000 0.75446536829844 0.50000000000000 126.904 > 1 8 I 0.00000000000000 0.50000000000000 0.25446536829844 126.904 > 2 9 I 0.50000000000000 0.50000000000000 0.24553463170156 126.904 > 3 10 I 0.50000000000000 0.24553463170156 0.50000000000000 126.904 > 4 11 I 0.24553463170156 0.50000000000000 0.50000000000000 126.904 > 5 12 I 0.75446536829844 0.50000000000000 0.50000000000000 126.904 > 6 13 I 0.00000000000000 0.25446536829844 0.50000000000000 126.904 > 1 14 I 0.50000000000000 0.00000000000000 0.25446536829844 126.904 > 2 15 I 0.00000000000000 0.00000000000000 0.24553463170156 126.904 > 3 16 I 0.00000000000000 0.74553463170156 0.50000000000000 126.904 > 4 17 I 0.74553463170156 0.00000000000000 0.50000000000000 126.904 > 5 18 I 0.25446536829844 0.00000000000000 0.50000000000000 126.904 > 6 19 I 0.00000000000000 0.75446536829844 0.00000000000000 126.904 > 1 20 I 0.50000000000000 0.50000000000000 0.75446536829844 126.904 > 2 21 I 0.00000000000000 0.50000000000000 0.74553463170156 126.904 > 3 22 I 0.00000000000000 0.24553463170156 0.00000000000000 126.904 > 4 23 I 0.74553463170156 0.50000000000000 0.00000000000000 126.904 > 5 24 I 0.25446536829844 0.50000000000000 0.00000000000000 126.904 > 6 25 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 25 26 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 26 27 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 25 28 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 26 29 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 25 30 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 26 31 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 25 32 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 26 33 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 > 33 34 Hf 0.00000000000000 0.50000000000000 0.50000000000000 178.490 > 33 35 Hf 0.50000000000000 0.00000000000000 0.50000000000000 178.490 > 33 36 Hf 0.50000000000000 0.50000000000000 0.00000000000000 178.490 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.5286263 0.0000000 0.0000000 0.0000000 4.5286263 0.0000000 0.0000000 0.0000000 4.5286263 -------------------------- Born effective charges -------------------------- 1 I -0.8332751 0.0000000 0.0000000 0.0000000 -2.1574715 0.0000000 0.0000000 0.0000000 -0.8332751 2 I -0.8332751 0.0000000 0.0000000 0.0000000 -0.8332751 0.0000000 0.0000000 0.0000000 -2.1574715 3 I -0.8332751 0.0000000 0.0000000 0.0000000 -0.8332751 0.0000000 0.0000000 0.0000000 -2.1574715 4 I -0.8332751 0.0000000 0.0000000 0.0000000 -2.1574715 0.0000000 0.0000000 0.0000000 -0.8332751 5 I -2.1574715 0.0000000 0.0000000 0.0000000 -0.8332751 0.0000000 0.0000000 0.0000000 -0.8332751 6 I -2.1574715 0.0000000 0.0000000 0.0000000 -0.8332751 0.0000000 0.0000000 0.0000000 -0.8332751 7 Cs 1.3950270 0.0000000 0.0000000 0.0000000 1.3950270 0.0000000 0.0000000 0.0000000 1.3950270 8 Cs 1.3950270 0.0000000 0.0000000 0.0000000 1.3950270 0.0000000 0.0000000 0.0000000 1.3950270 9 Hf 4.8579894 0.0000000 0.0000000 0.0000000 4.8579894 0.0000000 0.0000000 0.0000000 4.8579894 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000054 (xyz) 0.00000054 (xyz) 0.00000054 (xzy) 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: 0.57, 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: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-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 0.472 ( 0.000 0.000 0.000) 0.000 0.472 ( 0.000 0.000 0.000) 0.000 0.472 ( 0.000 0.000 0.000) 0.000 0.852 ( 0.000 0.000 0.000) 0.000 0.852 ( 0.000 0.000 0.000) 0.000 0.852 ( 0.000 0.000 0.000) 0.000 0.997 ( 0.000 0.000 0.000) 0.000 0.997 ( 0.000 0.000 0.000) 0.000 0.997 ( 0.000 0.000 0.000) 0.000 1.334 ( 0.000 0.000 0.000) 0.000 1.334 ( 0.000 0.000 0.000) 0.000 1.334 ( 0.000 0.000 0.000) 0.000 2.214 ( 0.000 0.000 0.000) 0.000 2.214 ( 0.000 0.000 0.000) 0.000 2.214 ( 0.000 0.000 0.000) 0.000 2.278 ( 0.000 0.000 0.000) 0.000 2.278 ( 0.000 0.000 0.000) 0.000 2.278 ( 0.000 0.000 0.000) 0.000 3.276 ( 0.000 0.000 0.000) 0.000 3.276 ( 0.000 0.000 0.000) 0.000 4.334 ( 0.000 0.000 0.000) 0.000 4.547 ( 0.000 0.000 0.000) 0.000 4.547 ( 0.000 0.000 0.000) 0.000 4.547 ( 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: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.201 ( -6.071 6.071 6.071) 10.516 0.201 ( -6.071 6.071 6.071) 10.516 0.330 ( -9.813 9.813 9.813) 16.996 0.538 ( -3.632 3.632 3.632) 6.292 0.540 ( -3.577 3.577 3.577) 6.196 0.540 ( -3.577 3.577 3.577) 6.196 0.855 ( -0.248 0.248 0.248) 0.430 0.855 ( -0.248 0.248 0.248) 0.430 0.863 ( -0.612 0.612 0.612) 1.061 1.011 ( -0.761 0.761 0.761) 1.317 1.011 ( -0.761 0.761 0.761) 1.317 1.219 ( 0.109 -0.109 -0.109) 0.188 1.325 ( 0.546 -0.546 -0.546) 0.945 1.355 ( -1.219 1.219 1.219) 2.112 1.355 ( -1.219 1.219 1.219) 2.112 2.191 ( 1.342 -1.342 -1.342) 2.324 2.191 ( 1.342 -1.342 -1.342) 2.324 2.268 ( 0.585 -0.585 -0.585) 1.013 2.268 ( 0.585 -0.585 -0.585) 1.013 2.270 ( 0.433 -0.433 -0.433) 0.750 2.386 ( 0.232 -0.232 -0.232) 0.403 3.289 ( -0.782 0.782 0.782) 1.354 3.289 ( -0.782 0.782 0.782) 1.354 4.321 ( 0.765 -0.765 -0.765) 1.325 4.538 ( 0.540 -0.540 -0.540) 0.935 4.538 ( 0.540 -0.540 -0.540) 0.935 5.086 ( 0.490 -0.490 -0.490) 0.849 ======================= Grid point 2 (3/29) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.388 ( -5.209 5.209 5.209) 9.021 0.388 ( -5.209 5.209 5.209) 9.021 0.630 ( -8.471 8.471 8.471) 14.672 0.657 ( -2.898 2.898 2.898) 5.020 0.657 ( -2.898 2.898 2.898) 5.020 0.679 ( -4.612 4.612 4.612) 7.988 0.878 ( -1.430 1.430 1.430) 2.477 0.878 ( -1.430 1.430 1.430) 2.477 0.887 ( -0.786 0.786 0.786) 1.362 1.038 ( -0.753 0.753 0.753) 1.305 1.038 ( -0.753 0.753 0.753) 1.305 1.208 ( 0.666 -0.666 -0.666) 1.154 1.298 ( 1.072 -1.072 -1.072) 1.856 1.406 ( -1.776 1.776 1.776) 3.077 1.406 ( -1.776 1.776 1.776) 3.077 2.136 ( 1.841 -1.841 -1.841) 3.188 2.136 ( 1.841 -1.841 -1.841) 3.188 2.241 ( 1.008 -1.008 -1.008) 1.746 2.241 ( 1.008 -1.008 -1.008) 1.746 2.255 ( 0.387 -0.387 -0.387) 0.671 2.373 ( 0.573 -0.573 -0.573) 0.992 3.321 ( -1.088 1.088 1.088) 1.884 3.321 ( -1.088 1.088 1.088) 1.884 4.288 ( 1.123 -1.123 -1.123) 1.945 4.515 ( 0.789 -0.789 -0.789) 1.366 4.515 ( 0.789 -0.789 -0.789) 1.366 5.066 ( 0.675 -0.675 -0.675) 1.168 ======================= Grid point 3 (4/29) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( -3.496 3.496 3.496) 6.056 0.532 ( -3.496 3.496 3.496) 6.056 0.705 ( -0.200 0.200 0.200) 0.346 0.705 ( -0.200 0.200 0.200) 0.346 0.814 ( -3.358 3.358 3.358) 5.816 0.872 ( -6.168 6.168 6.168) 10.684 0.909 ( -0.597 0.597 0.597) 1.034 0.949 ( -2.489 2.489 2.489) 4.311 0.949 ( -2.489 2.489 2.489) 4.311 1.052 ( 0.001 -0.001 -0.001) 0.001 1.052 ( 0.001 -0.001 -0.001) 0.001 1.168 ( 1.852 -1.852 -1.852) 3.208 1.259 ( 1.195 -1.195 -1.195) 2.069 1.458 ( -1.246 1.246 1.246) 2.158 1.458 ( -1.246 1.246 1.246) 2.158 2.084 ( 1.197 -1.197 -1.197) 2.073 2.084 ( 1.197 -1.197 -1.197) 2.073 2.208 ( 0.911 -0.911 -0.911) 1.578 2.208 ( 0.911 -0.911 -0.911) 1.578 2.249 ( 0.013 -0.013 -0.013) 0.023 2.351 ( 0.674 -0.674 -0.674) 1.167 3.353 ( -0.764 0.764 0.764) 1.324 3.353 ( -0.764 0.764 0.764) 1.324 4.255 ( 0.823 -0.823 -0.823) 1.425 4.491 ( 0.578 -0.578 -0.578) 1.000 4.491 ( 0.578 -0.578 -0.578) 1.000 5.046 ( 0.465 -0.465 -0.465) 0.805 ======================= Grid point 4 (5/29) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.597 ( -0.000 0.000 0.000) 0.000 0.597 ( -0.000 0.000 0.000) 0.000 0.699 ( -0.000 0.000 0.000) 0.000 0.699 ( -0.000 0.000 0.000) 0.000 0.874 ( -0.000 0.000 0.000) 0.000 0.916 ( -0.000 0.000 0.000) 0.000 1.004 ( -0.000 0.000 0.000) 0.000 1.004 ( -0.000 0.000 0.000) 0.000 1.006 ( -0.000 0.000 0.000) 0.000 1.041 ( 0.000 -0.000 -0.000) 0.000 1.041 ( 0.000 -0.000 -0.000) 0.000 1.109 ( 0.000 -0.000 -0.000) 0.000 1.236 ( -0.000 0.000 0.000) 0.000 1.479 ( -0.000 0.000 0.000) 0.000 1.479 ( -0.000 0.000 0.000) 0.000 2.064 ( -0.000 0.000 0.000) 0.000 2.064 ( -0.000 0.000 0.000) 0.000 2.191 ( -0.000 0.000 0.000) 0.000 2.191 ( -0.000 0.000 0.000) 0.000 2.250 ( -0.000 0.000 0.000) 0.000 2.338 ( -0.000 0.000 0.000) 0.000 3.366 ( -0.000 0.000 0.000) 0.000 3.366 ( -0.000 0.000 0.000) 0.000 4.241 ( -0.000 0.000 0.000) 0.000 4.481 ( -0.000 0.000 0.000) 0.000 4.481 ( -0.000 0.000 0.000) 0.000 5.039 ( -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: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.223 ( -0.000 0.000 10.312) 10.312 0.223 ( -0.000 0.000 10.312) 10.312 0.394 ( -0.000 0.000 17.307) 17.307 0.481 ( -0.000 0.000 0.750) 0.750 0.594 ( -0.000 0.000 9.240) 9.240 0.594 ( -0.000 0.000 9.240) 9.240 0.857 ( -0.000 0.000 0.585) 0.585 0.857 ( -0.000 0.000 0.585) 0.585 0.861 ( -0.000 0.000 0.718) 0.718 1.001 ( -0.000 0.000 0.304) 0.304 1.001 ( -0.000 0.000 0.304) 0.304 1.232 ( -0.000 0.000 1.028) 1.028 1.348 ( -0.000 0.000 1.241) 1.241 1.349 ( -0.000 0.000 1.424) 1.424 1.349 ( -0.000 0.000 1.424) 1.424 2.206 ( 0.000 -0.000 -0.741) 0.741 2.206 ( 0.000 -0.000 -0.741) 0.741 2.259 ( 0.000 -0.000 -1.665) 1.665 2.259 ( 0.000 -0.000 -1.665) 1.665 2.278 ( -0.000 0.000 0.043) 0.043 2.361 ( 0.000 -0.000 -2.587) 2.587 3.282 ( -0.000 0.000 0.560) 0.560 3.320 ( -0.000 0.000 3.982) 3.982 4.317 ( 0.000 -0.000 -1.491) 1.491 4.548 ( -0.000 0.000 0.128) 0.128 4.548 ( -0.000 0.000 0.128) 0.128 5.044 ( 0.000 -0.000 -4.585) 4.585 ======================= Grid point 11 (7/29) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.360 ( -2.649 2.649 8.184) 9.001 0.382 ( -3.677 3.677 8.707) 10.142 0.552 ( -4.849 4.849 0.831) 6.907 0.612 ( -3.605 3.605 13.650) 14.571 0.704 ( -0.593 0.593 8.095) 8.138 0.708 ( -1.045 1.045 8.069) 8.203 0.861 ( -0.246 0.246 0.531) 0.635 0.878 ( -0.872 0.872 2.081) 2.419 0.886 ( -0.754 0.754 1.937) 2.211 1.010 ( -0.531 0.531 0.086) 0.756 1.034 ( -2.059 2.059 0.495) 2.953 1.227 ( 1.359 -1.359 0.989) 2.162 1.327 ( 1.751 -1.751 0.751) 2.587 1.382 ( -1.163 1.163 1.760) 2.409 1.404 ( -1.660 1.660 2.546) 3.463 2.154 ( 2.745 -2.745 -1.305) 4.095 2.178 ( 1.629 -1.629 -0.852) 2.456 2.234 ( 0.357 -0.357 -2.253) 2.309 2.236 ( 0.094 -0.094 -2.124) 2.128 2.271 ( 0.702 -0.702 0.132) 1.002 2.348 ( -1.105 1.105 -3.011) 3.392 3.300 ( -0.942 0.942 0.665) 1.489 3.362 ( 0.751 -0.751 5.215) 5.322 4.291 ( 0.586 -0.586 -1.803) 1.984 4.530 ( 1.405 -1.405 0.208) 1.998 4.540 ( 0.867 -0.867 0.161) 1.237 5.011 ( -1.919 1.919 -5.949) 6.539 ======================= Grid point 12 (8/29) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.501 ( -3.060 3.060 5.777) 7.218 0.539 ( -2.538 2.538 7.099) 7.955 0.659 ( -3.548 3.548 0.062) 5.018 0.751 ( 1.510 -1.510 3.442) 4.051 0.799 ( -1.741 1.741 3.729) 4.469 0.830 ( -4.501 4.501 7.666) 9.965 0.894 ( -1.812 1.812 1.244) 2.848 0.932 ( -0.512 0.512 3.762) 3.831 0.945 ( -1.903 1.903 3.886) 4.727 1.020 ( -0.241 0.241 -0.196) 0.393 1.078 ( -1.128 1.128 0.432) 1.653 1.195 ( 2.313 -2.313 0.314) 3.286 1.292 ( 1.998 -1.998 0.740) 2.921 1.429 ( -1.501 1.501 1.169) 2.424 1.463 ( -1.058 1.058 2.067) 2.551 2.089 ( 1.708 -1.708 -1.038) 2.629 2.126 ( 2.182 -2.182 -0.609) 3.146 2.200 ( 0.318 -0.318 -2.147) 2.194 2.212 ( 0.126 -0.126 -1.809) 1.818 2.256 ( 0.725 -0.725 0.218) 1.049 2.334 ( -0.583 0.583 -2.755) 2.876 3.332 ( -1.240 1.240 0.534) 1.833 3.396 ( 1.307 -1.307 4.844) 5.185 4.258 ( 0.637 -0.637 -1.503) 1.752 4.506 ( 1.115 -1.115 0.731) 1.738 4.517 ( 1.279 -1.279 0.133) 1.814 4.992 ( -2.188 2.188 -5.857) 6.624 ======================= Grid point 13 (9/29) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.602 ( -1.053 1.053 3.240) 3.565 0.635 ( 0.234 -0.234 5.022) 5.033 0.699 ( -0.613 0.613 0.392) 0.951 0.723 ( 2.116 -2.116 0.392) 3.018 0.864 ( -1.609 1.609 0.289) 2.294 0.925 ( -0.847 0.847 0.598) 1.338 0.979 ( -1.594 1.594 1.682) 2.812 0.990 ( -1.774 1.774 3.555) 4.351 1.003 ( 0.933 -0.933 -0.793) 1.539 1.026 ( -1.834 1.834 2.012) 3.282 1.078 ( 0.964 -0.964 -0.615) 1.495 1.134 ( 3.055 -3.055 0.002) 4.320 1.268 ( 1.520 -1.520 2.356) 3.189 1.468 ( -1.140 1.140 0.510) 1.691 1.484 ( 0.244 -0.244 -0.017) 0.346 2.067 ( 0.060 -0.060 0.762) 0.767 2.078 ( 1.482 -1.482 -0.530) 2.162 2.183 ( -0.372 0.372 -0.840) 0.992 2.194 ( 0.199 -0.199 -0.751) 0.802 2.247 ( 0.109 -0.109 -0.208) 0.259 2.320 ( -0.663 0.663 -1.940) 2.154 3.359 ( -0.748 0.748 0.257) 1.089 3.406 ( 1.883 -1.883 3.273) 4.219 4.237 ( 0.067 -0.067 -0.710) 0.717 4.493 ( 0.956 -0.956 0.069) 1.354 4.501 ( 0.660 -0.660 2.044) 2.247 4.982 ( -2.465 2.465 -5.161) 6.228 ======================= Grid point 14 (10/29) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( 3.002 -3.002 -0.302) 4.256 0.600 ( 4.869 -4.869 0.181) 6.889 0.712 ( 0.407 -0.407 1.279) 1.402 0.726 ( -0.128 0.128 2.233) 2.241 0.853 ( 1.933 -1.933 -1.763) 3.253 0.922 ( 1.611 -1.611 -1.710) 2.849 0.944 ( 1.896 -1.896 -3.089) 4.090 0.947 ( 4.206 -4.206 -1.355) 6.101 1.012 ( 0.089 -0.089 0.643) 0.655 1.021 ( 2.990 -2.990 -1.629) 4.531 1.083 ( -0.906 0.906 1.675) 2.110 1.137 ( -2.070 2.070 1.112) 3.132 1.276 ( 0.743 -0.743 3.201) 3.369 1.456 ( 1.073 -1.073 -2.055) 2.554 1.481 ( 0.359 -0.359 0.129) 0.524 2.058 ( -0.261 0.261 -0.424) 0.562 2.098 ( -0.909 0.909 2.682) 2.974 2.192 ( -0.509 0.509 0.014) 0.719 2.198 ( -1.085 1.085 0.466) 1.604 2.244 ( -0.197 0.197 -0.496) 0.569 2.326 ( -1.280 1.280 -0.966) 2.052 3.366 ( 0.259 -0.259 -0.007) 0.367 3.386 ( 2.203 -2.203 1.423) 3.425 4.242 ( -0.772 0.772 0.096) 1.095 4.482 ( 0.056 -0.056 0.013) 0.080 4.519 ( 0.435 -0.435 3.081) 3.141 4.988 ( -2.757 2.757 -4.042) 5.616 ======================= Grid point 15 (11/29) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.468 ( 6.267 -6.267 -1.510) 8.990 0.489 ( 5.565 -5.565 -1.030) 7.937 0.689 ( 2.797 -2.797 0.019) 3.956 0.707 ( 3.595 -3.595 -0.793) 5.146 0.753 ( 7.895 -7.895 -3.977) 11.852 0.771 ( 3.773 -3.773 0.062) 5.337 0.875 ( 1.113 -1.113 -2.415) 2.883 0.906 ( 1.707 -1.707 0.316) 2.435 0.925 ( 3.095 -3.095 -1.129) 4.520 1.018 ( 0.069 -0.069 -0.573) 0.582 1.089 ( 1.602 -1.602 0.952) 2.457 1.185 ( -1.700 1.700 -0.095) 2.405 1.301 ( -0.272 0.272 2.031) 2.067 1.404 ( 1.261 -1.261 -2.317) 2.924 1.454 ( 2.094 -2.094 -0.079) 2.963 2.083 ( -2.160 2.160 -0.066) 3.055 2.154 ( -1.127 1.127 3.051) 3.442 2.213 ( -1.309 1.309 -0.049) 1.851 2.231 ( -1.199 1.199 0.611) 1.803 2.249 ( -0.526 0.526 0.020) 0.744 2.347 ( -1.363 1.363 -0.734) 2.063 3.347 ( 2.063 -2.063 0.236) 2.927 3.349 ( 1.200 -1.200 -0.113) 1.701 4.269 ( -1.337 1.337 0.380) 1.929 4.491 ( -0.847 0.847 -0.014) 1.198 4.542 ( 0.361 -0.361 2.511) 2.562 5.013 ( -2.673 2.673 -2.346) 4.449 ======================= Grid point 16 (12/29) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.310 ( 7.028 -7.028 -0.000) 9.939 0.339 ( 7.324 -7.324 -0.000) 10.358 0.522 ( 10.652 -10.652 -0.000) 15.064 0.596 ( 4.770 -4.770 -0.000) 6.746 0.602 ( 4.568 -4.568 -0.000) 6.461 0.667 ( 5.927 -5.927 -0.000) 8.382 0.854 ( 0.110 -0.110 -0.000) 0.155 0.871 ( 1.205 -1.205 -0.000) 1.704 0.877 ( 1.191 -1.191 -0.000) 1.684 1.006 ( 0.398 -0.398 -0.000) 0.563 1.049 ( 2.135 -2.135 -0.000) 3.019 1.211 ( -0.811 0.811 0.000) 1.147 1.323 ( -0.500 0.500 0.000) 0.707 1.362 ( 1.151 -1.151 -0.000) 1.628 1.399 ( 2.587 -2.587 -0.000) 3.658 2.140 ( -2.801 2.801 0.000) 3.962 2.196 ( -0.842 0.842 0.000) 1.190 2.244 ( -1.389 1.389 0.000) 1.964 2.258 ( -0.898 0.898 0.000) 1.270 2.263 ( -0.603 0.603 0.000) 0.853 2.368 ( -0.990 0.990 0.000) 1.400 3.308 ( 1.481 -1.481 -0.000) 2.094 3.317 ( 1.524 -1.524 -0.000) 2.155 4.302 ( -1.314 1.314 0.000) 1.859 4.514 ( -1.198 1.198 0.000) 1.694 4.551 ( 0.214 -0.214 -0.000) 0.303 5.051 ( -1.965 1.965 0.000) 2.779 ======================= Grid point 19 (13/29) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.435 ( -0.000 0.000 8.916) 8.916 0.435 ( -0.000 0.000 8.916) 8.916 0.501 ( -0.000 0.000 1.018) 1.018 0.735 ( -0.000 0.000 13.747) 13.747 0.771 ( -0.000 0.000 4.290) 4.290 0.771 ( -0.000 0.000 4.290) 4.290 0.878 ( -0.000 0.000 0.796) 0.796 0.902 ( -0.000 0.000 4.518) 4.518 0.902 ( -0.000 0.000 4.518) 4.518 1.013 ( -0.000 0.000 1.423) 1.423 1.013 ( -0.000 0.000 1.423) 1.423 1.261 ( -0.000 0.000 1.576) 1.576 1.382 ( -0.000 0.000 1.710) 1.710 1.393 ( -0.000 0.000 2.359) 2.359 1.393 ( -0.000 0.000 2.359) 2.359 2.184 ( 0.000 -0.000 -1.239) 1.239 2.184 ( 0.000 -0.000 -1.239) 1.239 2.210 ( 0.000 -0.000 -2.689) 2.689 2.210 ( 0.000 -0.000 -2.689) 2.689 2.280 ( -0.000 0.000 0.112) 0.112 2.283 ( 0.000 -0.000 -4.295) 4.295 3.298 ( -0.000 0.000 0.788) 0.788 3.443 ( -0.000 0.000 7.147) 7.147 4.276 ( 0.000 -0.000 -2.046) 2.046 4.552 ( -0.000 0.000 0.215) 0.215 4.552 ( -0.000 0.000 0.215) 0.215 4.904 ( 0.000 -0.000 -7.935) 7.935 ======================= Grid point 20 (14/29) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.523 ( -1.379 1.379 5.907) 6.221 0.559 ( -2.592 2.592 7.294) 8.163 0.577 ( -3.803 3.803 1.956) 5.723 0.798 ( -0.531 0.531 0.336) 0.823 0.802 ( -0.619 0.619 0.605) 1.064 0.858 ( 1.250 -1.250 5.210) 5.502 0.892 ( -1.231 1.231 5.297) 5.576 0.956 ( -0.844 0.844 2.510) 2.779 0.969 ( -1.335 1.335 3.472) 3.952 1.044 ( 0.401 -0.401 4.598) 4.633 1.053 ( -0.631 0.631 3.211) 3.333 1.259 ( 1.774 -1.774 1.671) 3.015 1.357 ( 2.348 -2.348 1.972) 3.862 1.423 ( -0.518 0.518 1.851) 1.991 1.453 ( -1.641 1.641 1.625) 2.833 2.127 ( 2.535 -2.535 -1.208) 3.784 2.157 ( 1.221 -1.221 -1.049) 2.020 2.178 ( 0.170 -0.170 -2.594) 2.605 2.185 ( -0.297 0.297 -2.286) 2.324 2.267 ( -1.276 1.276 -3.439) 3.884 2.276 ( 0.001 -0.001 -0.342) 0.342 3.315 ( -0.811 0.811 0.662) 1.324 3.502 ( 1.941 -1.941 7.163) 7.670 4.251 ( 0.327 -0.327 -1.733) 1.793 4.542 ( 0.992 -0.992 0.904) 1.669 4.544 ( 0.911 -0.911 0.193) 1.303 4.849 ( -2.862 2.862 -8.424) 9.346 ======================= Grid point 21 (15/29) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( -1.413 1.413 5.277) 5.643 0.663 ( -2.981 2.981 0.189) 4.220 0.678 ( -1.573 1.573 5.253) 5.705 0.796 ( 2.510 -2.510 1.271) 3.770 0.812 ( -1.599 1.599 -1.849) 2.922 0.873 ( -2.097 2.097 -0.812) 3.074 0.977 ( -0.879 0.879 3.541) 3.753 0.996 ( -1.608 1.608 0.785) 2.405 1.020 ( -0.822 0.822 1.015) 1.543 1.063 ( 2.339 -2.339 3.000) 4.466 1.087 ( 0.902 -0.902 3.306) 3.543 1.218 ( 3.369 -3.369 0.834) 4.837 1.340 ( 1.793 -1.793 3.649) 4.444 1.453 ( -0.791 0.791 0.952) 1.468 1.481 ( -0.255 0.255 -0.624) 0.721 2.084 ( 0.761 -0.761 0.438) 1.162 2.111 ( 1.978 -1.978 -0.682) 2.879 2.159 ( -0.626 0.626 -1.456) 1.704 2.176 ( -0.607 0.607 -1.116) 1.408 2.248 ( 0.023 -0.023 -2.102) 2.102 2.277 ( -0.740 0.740 -1.090) 1.511 3.342 ( -1.036 1.036 0.374) 1.513 3.510 ( 3.324 -3.324 4.952) 6.828 4.230 ( 0.126 -0.126 -1.008) 1.023 4.520 ( 1.344 -1.344 0.113) 1.903 4.545 ( 0.599 -0.599 2.864) 2.987 4.836 ( -3.945 3.945 -7.786) 9.579 ======================= Grid point 22 (16/29) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( 1.738 -1.738 0.781) 2.579 0.723 ( 4.673 -4.673 0.388) 6.620 0.735 ( 0.364 -0.364 2.938) 2.983 0.740 ( -1.664 1.664 3.378) 4.117 0.821 ( -1.719 1.719 -3.495) 4.258 0.912 ( -1.507 1.507 -1.590) 2.659 0.999 ( 4.108 -4.108 0.200) 5.813 1.008 ( -0.039 0.039 0.833) 0.834 1.015 ( 1.501 -1.501 0.103) 2.125 1.054 ( -2.314 2.314 0.472) 3.306 1.080 ( 2.460 -2.460 0.487) 3.513 1.147 ( 2.513 -2.513 0.558) 3.598 1.349 ( 1.804 -1.804 4.100) 4.829 1.454 ( 0.854 -0.854 -2.479) 2.757 1.477 ( -0.750 0.750 0.274) 1.095 2.066 ( 1.369 -1.369 -0.395) 1.975 2.101 ( -0.956 0.956 1.604) 2.097 2.173 ( -1.334 1.334 -0.160) 1.893 2.182 ( -0.363 0.363 -0.157) 0.536 2.230 ( -0.332 0.332 -1.337) 1.417 2.287 ( -1.104 1.104 -0.701) 1.712 3.363 ( -0.559 0.559 0.104) 0.797 3.470 ( 3.630 -3.630 1.965) 5.497 4.227 ( -0.490 0.490 -0.257) 0.738 4.494 ( 1.005 -1.005 0.035) 1.422 4.567 ( 0.708 -0.708 3.152) 3.307 4.856 ( -4.469 4.469 -4.909) 8.003 ======================= Grid point 23 (17/29) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( 3.874 -3.874 -0.000) 5.479 0.602 ( 6.275 -6.275 -0.000) 8.874 0.738 ( 1.087 -1.087 -0.000) 1.538 0.770 ( 1.386 -1.386 -0.000) 1.960 0.816 ( 0.246 -0.246 -0.000) 0.347 0.867 ( 4.369 -4.369 -0.000) 6.179 0.906 ( 3.592 -3.592 -0.000) 5.080 0.971 ( 2.880 -2.880 -0.000) 4.073 0.985 ( 3.387 -3.387 -0.000) 4.790 1.023 ( 0.666 -0.666 -0.000) 0.942 1.101 ( -1.162 1.162 0.000) 1.644 1.146 ( -1.421 1.421 0.000) 2.010 1.331 ( 1.746 -1.746 -0.000) 2.470 1.415 ( 1.081 -1.081 -0.000) 1.529 1.483 ( 0.518 -0.518 -0.000) 0.733 2.052 ( -0.420 0.420 0.000) 0.594 2.142 ( -1.525 1.525 0.000) 2.157 2.189 ( -0.679 0.679 0.000) 0.960 2.204 ( -1.471 1.471 0.000) 2.080 2.235 ( -0.626 0.626 0.000) 0.885 2.311 ( -1.446 1.446 0.000) 2.046 3.366 ( 0.367 -0.367 -0.000) 0.519 3.406 ( 3.058 -3.058 -0.000) 4.325 4.243 ( -1.091 1.091 0.000) 1.543 4.482 ( 0.079 -0.079 -0.000) 0.111 4.570 ( 0.693 -0.693 -0.000) 0.980 4.923 ( -3.959 3.959 0.000) 5.599 ======================= Grid point 28 (18/29) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.521 ( -0.000 0.000 0.693) 0.693 0.603 ( -0.000 0.000 6.483) 6.483 0.603 ( -0.000 0.000 6.483) 6.483 0.786 ( 0.000 -0.000 -1.424) 1.424 0.786 ( 0.000 -0.000 -1.424) 1.424 0.892 ( -0.000 0.000 0.408) 0.408 0.958 ( -0.000 0.000 0.227) 0.227 0.958 ( -0.000 0.000 0.227) 0.227 0.974 ( -0.000 0.000 7.831) 7.831 1.117 ( -0.000 0.000 6.396) 6.396 1.117 ( -0.000 0.000 6.396) 6.396 1.295 ( -0.000 0.000 1.376) 1.376 1.415 ( -0.000 0.000 1.180) 1.180 1.439 ( -0.000 0.000 1.624) 1.624 1.439 ( -0.000 0.000 1.624) 1.624 2.143 ( 0.000 -0.000 -2.327) 2.327 2.143 ( 0.000 -0.000 -2.327) 2.327 2.166 ( 0.000 -0.000 -1.034) 1.034 2.166 ( 0.000 -0.000 -1.034) 1.034 2.190 ( 0.000 -0.000 -3.736) 3.736 2.283 ( -0.000 0.000 0.118) 0.118 3.313 ( -0.000 0.000 0.555) 0.555 3.607 ( -0.000 0.000 7.075) 7.075 4.237 ( 0.000 -0.000 -1.367) 1.367 4.557 ( -0.000 0.000 0.177) 0.177 4.557 ( -0.000 0.000 0.177) 0.177 4.725 ( 0.000 -0.000 -7.613) 7.613 ======================= Grid point 29 (19/29) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.574 ( -3.908 3.908 0.508) 5.550 0.669 ( -0.251 0.251 4.464) 4.478 0.693 ( -1.969 1.969 5.026) 5.746 0.769 ( -0.432 0.432 -2.448) 2.523 0.776 ( -1.357 1.357 -2.572) 3.209 0.885 ( 1.084 -1.084 0.375) 1.579 0.970 ( -1.062 1.062 0.006) 1.502 0.980 ( -1.765 1.765 -0.379) 2.525 1.023 ( 1.126 -1.126 3.330) 3.691 1.151 ( 2.106 -2.106 3.133) 4.323 1.165 ( 0.987 -0.987 4.086) 4.318 1.284 ( 2.111 -2.111 0.365) 3.007 1.411 ( 1.041 -1.041 2.762) 3.130 1.454 ( -0.150 0.150 0.776) 0.805 1.461 ( -0.478 0.478 -1.050) 1.249 2.102 ( 1.072 -1.072 -0.868) 1.746 2.128 ( -0.540 0.540 -1.177) 1.403 2.143 ( 1.306 -1.306 -0.553) 1.928 2.157 ( -0.492 0.492 0.019) 0.696 2.190 ( -1.628 1.628 -2.757) 3.592 2.279 ( 0.378 -0.378 0.106) 0.545 3.326 ( -0.718 0.718 0.273) 1.051 3.636 ( 3.057 -3.057 3.976) 5.874 4.223 ( 0.167 -0.167 -0.689) 0.728 4.548 ( 0.945 -0.945 0.090) 1.340 4.576 ( -0.926 0.926 2.567) 2.882 4.677 ( -2.279 2.279 -6.652) 7.392 ======================= Grid point 30 (20/29) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( -2.122 2.122 0.000) 3.001 0.709 ( -2.177 2.177 0.000) 3.079 0.741 ( -0.012 0.012 0.000) 0.017 0.762 ( -0.713 0.713 0.000) 1.008 0.830 ( -4.324 4.324 0.000) 6.115 0.837 ( 3.584 -3.584 -0.000) 5.069 1.005 ( -2.056 2.056 0.000) 2.908 1.014 ( -1.173 1.173 0.000) 1.659 1.017 ( 0.548 -0.548 -0.000) 0.775 1.096 ( 4.004 -4.004 -0.000) 5.662 1.152 ( 2.509 -2.509 -0.000) 3.549 1.218 ( 3.482 -3.482 -0.000) 4.924 1.421 ( 1.618 -1.618 -0.000) 2.289 1.439 ( -0.045 0.045 0.000) 0.064 1.464 ( -0.498 0.498 0.000) 0.705 2.092 ( -0.343 0.343 0.000) 0.485 2.102 ( 1.967 -1.967 -0.000) 2.781 2.142 ( -1.204 1.204 0.000) 1.702 2.175 ( -0.527 0.527 0.000) 0.745 2.200 ( -1.172 1.172 0.000) 1.657 2.273 ( 0.046 -0.046 -0.000) 0.065 3.347 ( -0.951 0.951 0.000) 1.346 3.572 ( 4.309 -4.309 -0.000) 6.094 4.218 ( -0.096 0.096 0.000) 0.135 4.522 ( 1.372 -1.372 -0.000) 1.940 4.607 ( 0.867 -0.867 -0.000) 1.226 4.713 ( -5.351 5.351 0.000) 7.567 ======================= Grid point 40 (21/29) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.529 ( -0.000 0.000 0.000) 0.000 0.701 ( -0.000 0.000 0.000) 0.000 0.701 ( -0.000 0.000 0.000) 0.000 0.743 ( 0.000 -0.000 -0.000) 0.000 0.743 ( 0.000 -0.000 -0.000) 0.000 0.896 ( -0.000 0.000 0.000) 0.000 0.957 ( -0.000 0.000 0.000) 0.000 0.957 ( -0.000 0.000 0.000) 0.000 1.061 ( -0.000 0.000 0.000) 0.000 1.196 ( -0.000 0.000 0.000) 0.000 1.196 ( -0.000 0.000 0.000) 0.000 1.312 ( 0.000 -0.000 -0.000) 0.000 1.429 ( -0.000 0.000 0.000) 0.000 1.456 ( -0.000 0.000 0.000) 0.000 1.456 ( -0.000 0.000 0.000) 0.000 2.114 ( -0.000 0.000 0.000) 0.000 2.114 ( -0.000 0.000 0.000) 0.000 2.145 ( -0.000 0.000 0.000) 0.000 2.155 ( -0.000 0.000 0.000) 0.000 2.155 ( -0.000 0.000 0.000) 0.000 2.284 ( -0.000 0.000 0.000) 0.000 3.319 ( -0.000 0.000 0.000) 0.000 3.697 ( -0.000 0.000 0.000) 0.000 4.222 ( -0.000 0.000 0.000) 0.000 4.559 ( -0.000 0.000 0.000) 0.000 4.559 ( -0.000 0.000 0.000) 0.000 4.629 ( -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: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.477 ( -0.000 4.438 7.550) 8.758 0.496 ( -0.000 4.456 6.939) 8.246 0.613 ( -0.000 7.900 0.854) 7.946 0.768 ( -0.000 -0.300 4.421) 4.431 0.770 ( -0.000 3.384 10.430) 10.965 0.795 ( -0.000 1.580 4.186) 4.474 0.861 ( -0.000 -0.110 0.553) 0.564 0.919 ( -0.000 1.597 3.936) 4.247 0.937 ( -0.000 1.997 5.109) 5.485 1.015 ( -0.000 0.207 0.729) 0.758 1.060 ( -0.000 3.449 -0.536) 3.490 1.219 ( 0.000 -3.563 1.286) 3.788 1.332 ( 0.000 -1.611 1.378) 2.120 1.398 ( -0.000 0.510 2.027) 2.091 1.451 ( -0.000 2.387 1.917) 3.061 2.105 ( 0.000 -4.267 -0.780) 4.338 2.172 ( 0.000 -1.072 -1.349) 1.723 2.203 ( 0.000 -0.543 -2.127) 2.196 2.211 ( 0.000 0.114 -2.674) 2.676 2.265 ( 0.000 -1.316 0.248) 1.339 2.317 ( 0.000 1.026 -3.311) 3.467 3.319 ( -0.000 2.026 0.542) 2.097 3.415 ( -0.000 -1.897 6.081) 6.370 4.266 ( 0.000 -0.862 -1.789) 1.985 4.508 ( 0.000 -2.412 0.491) 2.461 4.557 ( -0.000 0.435 0.347) 0.557 4.947 ( 0.000 1.696 -7.050) 7.251 ======================= Grid point 91 (23/29) ======================= q-point: ( 0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 0.522 4.005 5.229) 6.607 0.620 ( -1.405 3.347 5.984) 6.999 0.694 ( 0.218 4.632 0.052) 4.638 0.780 ( 2.148 -1.814 1.526) 3.199 0.832 ( -0.604 1.591 0.713) 1.845 0.878 ( -1.675 2.931 0.752) 3.459 0.911 ( -3.449 1.081 3.380) 4.948 0.982 ( 0.398 0.911 4.852) 4.953 1.008 ( 0.194 2.529 0.812) 2.663 1.036 ( 0.875 -0.115 5.018) 5.095 1.080 ( -0.518 1.482 -0.900) 1.810 1.178 ( 0.819 -4.933 0.574) 5.033 1.327 ( 2.965 -0.045 2.574) 3.926 1.435 ( -1.719 0.717 1.398) 2.329 1.482 ( -0.207 0.541 0.330) 0.666 2.068 ( -0.001 -1.739 0.537) 1.820 2.128 ( 2.283 -1.392 -1.159) 2.914 2.178 ( 0.060 0.075 -2.163) 2.165 2.190 ( -0.622 0.080 -1.596) 1.715 2.251 ( 0.192 -1.332 0.238) 1.366 2.297 ( -1.041 0.353 -2.873) 3.076 3.348 ( -0.233 1.930 0.190) 1.954 3.449 ( 1.432 -1.872 5.355) 5.851 4.239 ( 0.076 -0.630 -1.251) 1.402 4.498 ( 0.040 -1.328 1.458) 1.972 4.552 ( 2.599 0.603 0.563) 2.727 4.901 ( -3.545 0.581 -7.077) 7.937 ======================= Grid point 92 (24/29) ======================= q-point: (-0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.647 ( 2.074 0.000 2.074) 2.932 0.705 ( 2.551 0.000 2.551) 3.608 0.724 ( 1.971 0.000 1.971) 2.788 0.727 ( 0.998 -0.000 0.998) 1.411 0.853 ( -1.529 -0.000 -1.529) 2.163 0.917 ( -1.541 0.000 -1.541) 2.179 0.952 ( -1.777 -0.000 -1.777) 2.513 1.012 ( 0.813 0.000 0.813) 1.150 1.041 ( -0.391 0.000 -0.391) 0.553 1.042 ( 3.367 -0.000 3.367) 4.761 1.109 ( 2.103 0.000 2.103) 2.974 1.127 ( 0.778 -0.000 0.778) 1.100 1.324 ( 3.404 0.000 3.404) 4.815 1.469 ( -0.425 -0.000 -0.425) 0.601 1.475 ( -0.428 0.000 -0.428) 0.606 2.077 ( 0.694 0.000 0.694) 0.982 2.085 ( 0.732 0.000 0.732) 1.035 2.164 ( -1.294 0.000 -1.294) 1.829 2.187 ( -0.458 0.000 -0.458) 0.648 2.243 ( -0.102 0.000 -0.102) 0.144 2.288 ( -1.807 0.000 -1.807) 2.556 3.362 ( -0.113 0.000 -0.113) 0.159 3.460 ( 3.449 -0.000 3.449) 4.877 4.228 ( -0.459 0.000 -0.459) 0.649 4.503 ( 1.188 0.000 1.188) 1.680 4.539 ( 1.969 0.000 1.969) 2.784 4.885 ( -6.017 0.000 -6.017) 8.510 ======================= Grid point 100 (25/29) ======================= q-point: ( 0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.601 ( -0.000 6.125 2.497) 6.615 0.635 ( -0.000 2.174 5.757) 6.153 0.652 ( -0.000 4.082 3.775) 5.560 0.791 ( 0.000 0.480 -1.063) 1.166 0.809 ( -0.000 1.911 -1.667) 2.536 0.876 ( 0.000 -0.729 0.682) 0.998 0.948 ( -0.000 -2.265 5.390) 5.846 0.984 ( -0.000 1.964 -0.508) 2.029 1.006 ( -0.000 3.636 1.435) 3.909 1.079 ( -0.000 -2.664 3.617) 4.492 1.118 ( -0.000 0.085 6.583) 6.583 1.247 ( 0.000 -4.617 1.014) 4.727 1.380 ( -0.000 -0.748 2.832) 2.929 1.439 ( -0.000 -0.015 1.463) 1.463 1.472 ( -0.000 0.964 -0.166) 0.979 2.097 ( 0.000 -2.368 0.021) 2.369 2.139 ( 0.000 -0.629 -1.740) 1.850 2.158 ( 0.000 -0.477 -1.717) 1.782 2.162 ( 0.000 0.411 -1.334) 1.396 2.239 ( 0.000 2.097 -3.514) 4.092 2.271 ( 0.000 -1.081 0.242) 1.108 3.331 ( -0.000 1.540 0.427) 1.598 3.555 ( -0.000 -3.822 5.972) 7.090 4.232 ( 0.000 -0.401 -1.215) 1.280 4.535 ( -0.000 -1.329 2.145) 2.524 4.564 ( -0.000 0.677 0.279) 0.732 4.772 ( 0.000 2.779 -8.364) 8.814 ======================= Grid point 101 (26/29) ======================= q-point: ( 0.62 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.685 ( 1.250 2.122 0.954) 2.642 0.705 ( -0.638 3.811 3.622) 5.297 0.730 ( -0.163 1.933 2.863) 3.458 0.787 ( -0.110 1.199 -1.876) 2.229 0.816 ( -0.623 0.646 -0.092) 0.902 0.862 ( 0.783 0.482 -1.575) 1.823 0.955 ( -2.747 -5.082 0.840) 5.838 1.005 ( -0.623 2.224 -0.326) 2.332 1.059 ( 0.840 4.582 0.613) 4.698 1.069 ( 0.889 -3.348 1.448) 3.755 1.158 ( 3.234 -0.346 3.574) 4.832 1.194 ( 0.877 -5.232 0.424) 5.321 1.396 ( 2.147 -0.297 3.374) 4.010 1.457 ( -1.025 0.218 0.515) 1.167 1.464 ( -0.005 -0.269 -1.985) 2.003 2.091 ( 0.140 0.206 1.089) 1.117 2.110 ( 1.949 -1.303 -0.325) 2.367 2.135 ( -1.225 0.034 -1.257) 1.755 2.168 ( -1.210 0.343 -0.537) 1.367 2.229 ( 0.036 1.665 -2.003) 2.605 2.263 ( -0.698 -1.029 0.011) 1.243 3.352 ( -0.276 1.307 0.124) 1.341 3.549 ( 2.466 -3.375 2.919) 5.098 4.220 ( -0.150 -0.099 -0.493) 0.524 4.541 ( 2.865 0.069 1.303) 3.148 4.578 ( 0.118 -0.282 2.670) 2.687 4.739 ( -4.942 2.144 -6.715) 8.609 ======================= Grid point 102 (27/29) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.669 ( 3.574 -0.741 -0.000) 3.650 0.723 ( 3.214 -3.740 -0.000) 4.931 0.734 ( 0.617 -2.804 -0.000) 2.871 0.796 ( 1.386 0.384 -0.000) 1.438 0.811 ( -0.576 3.890 0.000) 3.933 0.891 ( -2.254 1.666 0.000) 2.803 0.921 ( -1.553 -5.852 -0.000) 6.054 1.022 ( 1.521 1.117 0.000) 1.887 1.031 ( 0.492 -2.143 -0.000) 2.199 1.095 ( 1.747 0.998 0.000) 2.012 1.122 ( 6.418 -0.501 -0.000) 6.438 1.140 ( 0.145 0.331 0.000) 0.362 1.387 ( 2.725 -1.188 -0.000) 2.973 1.439 ( 0.899 -0.038 -0.000) 0.900 1.475 ( -1.082 0.412 0.000) 1.157 2.074 ( 2.015 -0.303 -0.000) 2.037 2.114 ( -0.874 1.370 0.000) 1.625 2.154 ( -2.515 0.103 0.000) 2.517 2.174 ( -0.893 -0.489 -0.000) 1.019 2.237 ( 0.322 1.896 0.000) 1.924 2.268 ( -2.076 -0.629 0.000) 2.169 3.361 ( -0.174 -0.394 -0.000) 0.430 3.503 ( 4.451 -0.490 -0.000) 4.478 4.223 ( -0.695 0.336 0.000) 0.772 4.514 ( 2.973 0.475 -0.000) 3.010 4.584 ( 0.551 -1.081 -0.000) 1.214 4.793 ( -7.381 1.422 0.000) 7.517 ======================= Grid point 109 (28/29) ======================= q-point: (-0.38 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( -0.000 7.038 0.000) 7.038 0.729 ( -0.000 2.485 0.000) 2.485 0.740 ( 0.000 -0.272 0.000) 0.272 0.747 ( -0.000 3.395 -0.000) 3.395 0.753 ( -0.000 0.781 -0.000) 0.781 0.885 ( 0.000 -0.863 0.000) 0.863 0.974 ( -0.000 1.714 0.000) 1.714 1.009 ( 0.000 -5.012 0.000) 5.012 1.010 ( -0.000 4.510 -0.000) 4.510 1.135 ( 0.000 -4.653 0.000) 4.653 1.198 ( -0.000 0.143 0.000) 0.143 1.259 ( 0.000 -4.599 -0.000) 4.599 1.438 ( -0.000 0.617 -0.000) 0.617 1.445 ( 0.000 -0.923 0.000) 0.923 1.455 ( 0.000 -0.171 0.000) 0.171 2.099 ( 0.000 -0.191 0.000) 0.191 2.114 ( -0.000 0.001 0.000) 0.001 2.141 ( 0.000 -1.187 0.000) 1.187 2.154 ( 0.000 -0.099 0.000) 0.099 2.189 ( -0.000 2.660 0.000) 2.660 2.274 ( 0.000 -0.967 0.000) 0.967 3.336 ( -0.000 1.387 0.000) 1.387 3.629 ( 0.000 -4.916 0.000) 4.916 4.218 ( 0.000 -0.220 0.000) 0.220 4.568 ( -0.000 0.784 0.000) 0.784 4.613 ( -0.000 3.657 -0.000) 3.657 4.617 ( 0.000 -1.014 0.000) 1.014 ======================= Grid point 180 (29/29) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 0.000 -1.619 0.000) 1.619 0.725 ( -0.000 1.619 0.000) 1.619 0.765 ( -0.000 -0.000 0.000) 0.000 0.795 ( 0.000 -0.000 0.000) 0.000 0.850 ( 0.000 -8.516 -0.000) 8.516 0.850 ( -0.000 8.516 0.000) 8.516 0.872 ( 0.000 -0.000 -0.000) 0.000 1.037 ( 0.000 -3.951 0.000) 3.951 1.037 ( -0.000 3.951 0.000) 3.951 1.123 ( 0.000 -0.000 0.000) 0.000 1.144 ( -0.000 0.000 0.000) 0.000 1.200 ( -0.000 -0.000 0.000) 0.000 1.431 ( 0.000 -0.000 -0.000) 0.000 1.449 ( 0.000 -0.366 0.000) 0.366 1.449 ( -0.000 0.366 0.000) 0.366 2.112 ( 0.000 -1.226 0.000) 1.226 2.112 ( -0.000 1.226 0.000) 1.226 2.114 ( 0.000 -0.000 -0.000) 0.000 2.152 ( 0.000 -0.000 -0.000) 0.000 2.242 ( 0.000 -1.997 0.000) 1.997 2.242 ( -0.000 1.997 0.000) 1.997 3.360 ( 0.000 -0.000 0.000) 0.000 3.558 ( -0.000 0.000 0.000) 0.000 4.215 ( -0.000 -0.000 0.000) 0.000 4.591 ( 0.000 -1.257 0.000) 1.257 4.591 ( -0.000 1.257 0.000) 1.257 4.661 ( 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 3/13824 10.0 4.013 4.013 4.013 0.000 -0.000 -0.000 3/13824 20.0 1.702 1.702 1.702 0.000 -0.000 -0.000 3/13824 30.0 1.074 1.074 1.074 0.000 -0.000 -0.000 3/13824 40.0 0.793 0.793 0.793 0.000 -0.000 -0.000 3/13824 50.0 0.634 0.634 0.634 0.000 -0.000 -0.000 3/13824 60.0 0.531 0.531 0.531 0.000 -0.000 -0.000 3/13824 70.0 0.459 0.459 0.459 0.000 -0.000 -0.000 3/13824 80.0 0.404 0.404 0.404 0.000 -0.000 -0.000 3/13824 90.0 0.362 0.362 0.362 0.000 -0.000 -0.000 3/13824 100.0 0.327 0.327 0.327 0.000 -0.000 -0.000 3/13824 110.0 0.299 0.299 0.299 0.000 -0.000 -0.000 3/13824 120.0 0.275 0.275 0.275 0.000 -0.000 -0.000 3/13824 130.0 0.254 0.254 0.254 0.000 -0.000 -0.000 3/13824 140.0 0.237 0.237 0.237 0.000 -0.000 -0.000 3/13824 150.0 0.222 0.222 0.222 0.000 -0.000 -0.000 3/13824 160.0 0.208 0.208 0.208 0.000 -0.000 -0.000 3/13824 170.0 0.196 0.196 0.196 0.000 -0.000 -0.000 3/13824 180.0 0.186 0.186 0.186 0.000 -0.000 -0.000 3/13824 190.0 0.176 0.176 0.176 0.000 -0.000 -0.000 3/13824 200.0 0.167 0.167 0.167 0.000 -0.000 -0.000 3/13824 210.0 0.160 0.160 0.160 0.000 -0.000 -0.000 3/13824 220.0 0.152 0.152 0.152 0.000 -0.000 -0.000 3/13824 230.0 0.146 0.146 0.146 0.000 -0.000 -0.000 3/13824 240.0 0.140 0.140 0.140 0.000 -0.000 -0.000 3/13824 250.0 0.134 0.134 0.134 0.000 -0.000 -0.000 3/13824 260.0 0.129 0.129 0.129 0.000 -0.000 -0.000 3/13824 270.0 0.125 0.125 0.125 0.000 -0.000 -0.000 3/13824 280.0 0.120 0.120 0.120 0.000 -0.000 -0.000 3/13824 290.0 0.116 0.116 0.116 0.000 -0.000 -0.000 3/13824 300.0 0.112 0.112 0.112 0.000 -0.000 -0.000 3/13824 310.0 0.109 0.109 0.109 0.000 -0.000 -0.000 3/13824 320.0 0.105 0.105 0.105 0.000 -0.000 -0.000 3/13824 330.0 0.102 0.102 0.102 0.000 -0.000 -0.000 3/13824 340.0 0.099 0.099 0.099 0.000 -0.000 -0.000 3/13824 350.0 0.096 0.096 0.096 0.000 -0.000 -0.000 3/13824 360.0 0.094 0.094 0.094 0.000 -0.000 -0.000 3/13824 370.0 0.091 0.091 0.091 0.000 -0.000 -0.000 3/13824 380.0 0.089 0.089 0.089 0.000 -0.000 -0.000 3/13824 390.0 0.086 0.086 0.086 0.000 -0.000 -0.000 3/13824 400.0 0.084 0.084 0.084 0.000 -0.000 -0.000 3/13824 410.0 0.082 0.082 0.082 0.000 -0.000 -0.000 3/13824 420.0 0.080 0.080 0.080 0.000 -0.000 -0.000 3/13824 430.0 0.078 0.078 0.078 0.000 -0.000 -0.000 3/13824 440.0 0.077 0.077 0.077 0.000 -0.000 -0.000 3/13824 450.0 0.075 0.075 0.075 0.000 -0.000 -0.000 3/13824 460.0 0.073 0.073 0.073 0.000 -0.000 -0.000 3/13824 470.0 0.072 0.072 0.072 0.000 -0.000 -0.000 3/13824 480.0 0.070 0.070 0.070 0.000 -0.000 -0.000 3/13824 490.0 0.069 0.069 0.069 0.000 -0.000 -0.000 3/13824 500.0 0.068 0.068 0.068 0.000 -0.000 -0.000 3/13824 510.0 0.066 0.066 0.066 0.000 -0.000 -0.000 3/13824 520.0 0.065 0.065 0.065 0.000 -0.000 -0.000 3/13824 530.0 0.064 0.064 0.064 0.000 -0.000 -0.000 3/13824 540.0 0.063 0.063 0.063 0.000 -0.000 -0.000 3/13824 550.0 0.061 0.061 0.061 0.000 -0.000 -0.000 3/13824 560.0 0.060 0.060 0.060 0.000 -0.000 -0.000 3/13824 570.0 0.059 0.059 0.059 0.000 -0.000 -0.000 3/13824 580.0 0.058 0.058 0.058 0.000 -0.000 -0.000 3/13824 590.0 0.057 0.057 0.057 0.000 -0.000 -0.000 3/13824 600.0 0.056 0.056 0.056 0.000 -0.000 -0.000 3/13824 610.0 0.055 0.055 0.055 0.000 -0.000 -0.000 3/13824 620.0 0.055 0.055 0.055 0.000 -0.000 -0.000 3/13824 630.0 0.054 0.054 0.054 0.000 -0.000 -0.000 3/13824 640.0 0.053 0.053 0.053 0.000 -0.000 -0.000 3/13824 650.0 0.052 0.052 0.052 0.000 -0.000 -0.000 3/13824 660.0 0.051 0.051 0.051 0.000 -0.000 -0.000 3/13824 670.0 0.050 0.050 0.050 0.000 -0.000 -0.000 3/13824 680.0 0.050 0.050 0.050 0.000 -0.000 -0.000 3/13824 690.0 0.049 0.049 0.049 0.000 -0.000 -0.000 3/13824 700.0 0.048 0.048 0.048 0.000 -0.000 -0.000 3/13824 710.0 0.048 0.048 0.048 0.000 -0.000 -0.000 3/13824 720.0 0.047 0.047 0.047 0.000 -0.000 -0.000 3/13824 730.0 0.046 0.046 0.046 0.000 -0.000 -0.000 3/13824 740.0 0.046 0.046 0.046 0.000 -0.000 -0.000 3/13824 750.0 0.045 0.045 0.045 0.000 -0.000 -0.000 3/13824 760.0 0.044 0.044 0.044 0.000 -0.000 -0.000 3/13824 770.0 0.044 0.044 0.044 0.000 -0.000 -0.000 3/13824 780.0 0.043 0.043 0.043 0.000 -0.000 -0.000 3/13824 790.0 0.043 0.043 0.043 0.000 -0.000 -0.000 3/13824 800.0 0.042 0.042 0.042 0.000 -0.000 -0.000 3/13824 810.0 0.042 0.042 0.042 0.000 -0.000 -0.000 3/13824 820.0 0.041 0.041 0.041 0.000 -0.000 -0.000 3/13824 830.0 0.041 0.041 0.041 0.000 -0.000 -0.000 3/13824 840.0 0.040 0.040 0.040 0.000 -0.000 -0.000 3/13824 850.0 0.040 0.040 0.040 0.000 -0.000 -0.000 3/13824 860.0 0.039 0.039 0.039 0.000 -0.000 -0.000 3/13824 870.0 0.039 0.039 0.039 0.000 -0.000 -0.000 3/13824 880.0 0.038 0.038 0.038 0.000 -0.000 -0.000 3/13824 890.0 0.038 0.038 0.038 0.000 -0.000 -0.000 3/13824 900.0 0.038 0.038 0.038 0.000 -0.000 -0.000 3/13824 910.0 0.037 0.037 0.037 0.000 -0.000 -0.000 3/13824 920.0 0.037 0.037 0.037 0.000 -0.000 -0.000 3/13824 930.0 0.036 0.036 0.036 0.000 -0.000 -0.000 3/13824 940.0 0.036 0.036 0.036 0.000 -0.000 -0.000 3/13824 950.0 0.036 0.036 0.036 0.000 -0.000 -0.000 3/13824 960.0 0.035 0.035 0.035 0.000 -0.000 -0.000 3/13824 970.0 0.035 0.035 0.035 0.000 -0.000 -0.000 3/13824 980.0 0.035 0.035 0.035 0.000 -0.000 -0.000 3/13824 990.0 0.034 0.034 0.034 0.000 -0.000 -0.000 3/13824 1000.0 0.034 0.034 0.034 0.000 -0.000 -0.000 3/13824 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:03:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|