----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:18:04]------------------------- 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 5.635819774999999 5.635819774999999 b 5.635819774999999 0.000000000000000 5.635819774999999 c 5.635819774999999 5.635819774999999 0.000000000000000 Atomic positions (fractional): *1 I 0.76269546713026 0.23730453286974 0.23730453286974 126.904 2 I 0.23730453286974 0.76269546713026 0.23730453286974 126.904 3 I 0.76269546713026 0.76269546713026 0.23730453286974 126.904 4 I 0.23730453286974 0.76269546713026 0.76269546713026 126.904 5 I 0.23730453286974 0.23730453286974 0.76269546713026 126.904 6 I 0.76269546713026 0.23730453286974 0.76269546713026 126.904 *7 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 8 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 *9 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.271639549999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.271639549999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.271639549999998 Atomic positions (fractional): *1 I 0.23730453286974 0.00000000000000 0.00000000000000 126.904 > 1 2 I 0.50000000000000 0.73730453286974 0.00000000000000 126.904 > 2 3 I 0.00000000000000 0.00000000000000 0.76269546713026 126.904 > 3 4 I 0.76269546713026 0.00000000000000 0.00000000000000 126.904 > 4 5 I 0.50000000000000 0.00000000000000 0.73730453286974 126.904 > 5 6 I 0.50000000000000 0.26269546713026 0.00000000000000 126.904 > 6 7 I 0.23730453286974 0.50000000000000 0.50000000000000 126.904 > 1 8 I 0.50000000000000 0.23730453286974 0.50000000000000 126.904 > 2 9 I 0.00000000000000 0.50000000000000 0.26269546713026 126.904 > 3 10 I 0.76269546713026 0.50000000000000 0.50000000000000 126.904 > 4 11 I 0.50000000000000 0.50000000000000 0.23730453286974 126.904 > 5 12 I 0.50000000000000 0.76269546713026 0.50000000000000 126.904 > 6 13 I 0.73730453286974 0.00000000000000 0.50000000000000 126.904 > 1 14 I 0.00000000000000 0.73730453286974 0.50000000000000 126.904 > 2 15 I 0.50000000000000 0.00000000000000 0.26269546713026 126.904 > 3 16 I 0.26269546713026 0.00000000000000 0.50000000000000 126.904 > 4 17 I 0.00000000000000 0.00000000000000 0.23730453286974 126.904 > 5 18 I 0.00000000000000 0.26269546713026 0.50000000000000 126.904 > 6 19 I 0.73730453286974 0.50000000000000 0.00000000000000 126.904 > 1 20 I 0.00000000000000 0.23730453286974 0.00000000000000 126.904 > 2 21 I 0.50000000000000 0.50000000000000 0.76269546713026 126.904 > 3 22 I 0.26269546713026 0.50000000000000 0.00000000000000 126.904 > 4 23 I 0.00000000000000 0.50000000000000 0.73730453286974 126.904 > 5 24 I 0.00000000000000 0.76269546713026 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 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 9 34 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 9 35 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 9 36 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 9 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.271639549999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.271639549999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.271639549999998 Atomic positions (fractional): *1 I 0.23730453286974 0.00000000000000 0.00000000000000 126.904 > 1 2 I 0.50000000000000 0.73730453286974 0.00000000000000 126.904 > 2 3 I 0.00000000000000 0.00000000000000 0.76269546713026 126.904 > 3 4 I 0.76269546713026 0.00000000000000 0.00000000000000 126.904 > 4 5 I 0.50000000000000 0.00000000000000 0.73730453286974 126.904 > 5 6 I 0.50000000000000 0.26269546713026 0.00000000000000 126.904 > 6 7 I 0.23730453286974 0.50000000000000 0.50000000000000 126.904 > 1 8 I 0.50000000000000 0.23730453286974 0.50000000000000 126.904 > 2 9 I 0.00000000000000 0.50000000000000 0.26269546713026 126.904 > 3 10 I 0.76269546713026 0.50000000000000 0.50000000000000 126.904 > 4 11 I 0.50000000000000 0.50000000000000 0.23730453286974 126.904 > 5 12 I 0.50000000000000 0.76269546713026 0.50000000000000 126.904 > 6 13 I 0.73730453286974 0.00000000000000 0.50000000000000 126.904 > 1 14 I 0.00000000000000 0.73730453286974 0.50000000000000 126.904 > 2 15 I 0.50000000000000 0.00000000000000 0.26269546713026 126.904 > 3 16 I 0.26269546713026 0.00000000000000 0.50000000000000 126.904 > 4 17 I 0.00000000000000 0.00000000000000 0.23730453286974 126.904 > 5 18 I 0.00000000000000 0.26269546713026 0.50000000000000 126.904 > 6 19 I 0.73730453286974 0.50000000000000 0.00000000000000 126.904 > 1 20 I 0.00000000000000 0.23730453286974 0.00000000000000 126.904 > 2 21 I 0.50000000000000 0.50000000000000 0.76269546713026 126.904 > 3 22 I 0.26269546713026 0.50000000000000 0.00000000000000 126.904 > 4 23 I 0.00000000000000 0.50000000000000 0.73730453286974 126.904 > 5 24 I 0.00000000000000 0.76269546713026 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 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 9 34 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 9 35 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 9 36 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 9 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.0357942 0.0000000 0.0000000 0.0000000 6.0357942 0.0000000 0.0000000 0.0000000 6.0357942 -------------------------- Born effective charges -------------------------- 1 I -1.6020587 0.0000000 0.0000000 0.0000000 0.0670673 0.0000000 0.0000000 0.0000000 0.0670673 2 I 0.0670673 0.0000000 0.0000000 0.0000000 -1.6020587 0.0000000 0.0000000 0.0000000 0.0670673 3 I 0.0670673 0.0000000 0.0000000 0.0000000 0.0670673 0.0000000 0.0000000 0.0000000 -1.6020587 4 I -1.6020587 0.0000000 0.0000000 0.0000000 0.0670673 0.0000000 0.0000000 0.0000000 0.0670673 5 I 0.0670673 0.0000000 0.0000000 0.0000000 0.0670673 0.0000000 0.0000000 0.0000000 -1.6020587 6 I 0.0670673 0.0000000 0.0000000 0.0000000 -1.6020587 0.0000000 0.0000000 0.0000000 0.0670673 7 Cs 1.3501379 0.0000000 0.0000000 0.0000000 1.3501379 0.0000000 0.0000000 0.0000000 1.3501379 8 Cs 1.3501379 0.0000000 0.0000000 0.0000000 1.3501379 0.0000000 0.0000000 0.0000000 1.3501379 9 Pt 0.2355724 0.0000000 0.0000000 0.0000000 0.2355724 0.0000000 0.0000000 0.0000000 0.2355724 ---------------------------------------------------------------------------- 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: 0.005 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.006 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) 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 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:18:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:18:06]------------------------- 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 5.635819774999999 5.635819774999999 b 5.635819774999999 0.000000000000000 5.635819774999999 c 5.635819774999999 5.635819774999999 0.000000000000000 Atomic positions (fractional): 1 I 0.76269546713026 0.23730453286974 0.23730453286974 126.904 2 I 0.23730453286974 0.76269546713026 0.23730453286974 126.904 3 I 0.76269546713026 0.76269546713026 0.23730453286974 126.904 4 I 0.23730453286974 0.76269546713026 0.76269546713026 126.904 5 I 0.23730453286974 0.23730453286974 0.76269546713026 126.904 6 I 0.76269546713026 0.23730453286974 0.76269546713026 126.904 7 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 8 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 9 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.271639549999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.271639549999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.271639549999998 Atomic positions (fractional): 1 I 0.23730453286974 0.00000000000000 0.00000000000000 126.904 > 1 2 I 0.50000000000000 0.73730453286974 0.00000000000000 126.904 > 2 3 I 0.00000000000000 0.00000000000000 0.76269546713026 126.904 > 3 4 I 0.76269546713026 0.00000000000000 0.00000000000000 126.904 > 4 5 I 0.50000000000000 0.00000000000000 0.73730453286974 126.904 > 5 6 I 0.50000000000000 0.26269546713026 0.00000000000000 126.904 > 6 7 I 0.23730453286974 0.50000000000000 0.50000000000000 126.904 > 1 8 I 0.50000000000000 0.23730453286974 0.50000000000000 126.904 > 2 9 I 0.00000000000000 0.50000000000000 0.26269546713026 126.904 > 3 10 I 0.76269546713026 0.50000000000000 0.50000000000000 126.904 > 4 11 I 0.50000000000000 0.50000000000000 0.23730453286974 126.904 > 5 12 I 0.50000000000000 0.76269546713026 0.50000000000000 126.904 > 6 13 I 0.73730453286974 0.00000000000000 0.50000000000000 126.904 > 1 14 I 0.00000000000000 0.73730453286974 0.50000000000000 126.904 > 2 15 I 0.50000000000000 0.00000000000000 0.26269546713026 126.904 > 3 16 I 0.26269546713026 0.00000000000000 0.50000000000000 126.904 > 4 17 I 0.00000000000000 0.00000000000000 0.23730453286974 126.904 > 5 18 I 0.00000000000000 0.26269546713026 0.50000000000000 126.904 > 6 19 I 0.73730453286974 0.50000000000000 0.00000000000000 126.904 > 1 20 I 0.00000000000000 0.23730453286974 0.00000000000000 126.904 > 2 21 I 0.50000000000000 0.50000000000000 0.76269546713026 126.904 > 3 22 I 0.26269546713026 0.50000000000000 0.00000000000000 126.904 > 4 23 I 0.00000000000000 0.50000000000000 0.73730453286974 126.904 > 5 24 I 0.00000000000000 0.76269546713026 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 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 33 34 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 33 35 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 33 36 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.0357942 0.0000000 0.0000000 0.0000000 6.0357942 0.0000000 0.0000000 0.0000000 6.0357942 -------------------------- Born effective charges -------------------------- 1 I -1.6020587 0.0000000 0.0000000 0.0000000 0.0670673 0.0000000 0.0000000 0.0000000 0.0670673 2 I 0.0670673 0.0000000 0.0000000 0.0000000 -1.6020587 0.0000000 0.0000000 0.0000000 0.0670673 3 I 0.0670673 0.0000000 0.0000000 0.0000000 0.0670673 0.0000000 0.0000000 0.0000000 -1.6020587 4 I -1.6020587 0.0000000 0.0000000 0.0000000 0.0670673 0.0000000 0.0000000 0.0000000 0.0670673 5 I 0.0670673 0.0000000 0.0000000 0.0000000 0.0670673 0.0000000 0.0000000 0.0000000 -1.6020587 6 I 0.0670673 0.0000000 0.0000000 0.0000000 -1.6020587 0.0000000 0.0000000 0.0000000 0.0670673 7 Cs 1.3501379 0.0000000 0.0000000 0.0000000 1.3501379 0.0000000 0.0000000 0.0000000 1.3501379 8 Cs 1.3501379 0.0000000 0.0000000 0.0000000 1.3501379 0.0000000 0.0000000 0.0000000 1.3501379 9 Pt 0.2355724 0.0000000 0.0000000 0.0000000 0.2355724 0.0000000 0.0000000 0.0000000 0.2355724 ---------------------------------------------------------------------------- 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[ 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: -0.00000139 (xzy) -0.00000139 (xzy) -0.00000139 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:18:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:18:07]------------------------- 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 5.635819774999999 5.635819774999999 b 5.635819774999999 0.000000000000000 5.635819774999999 c 5.635819774999999 5.635819774999999 0.000000000000000 Atomic positions (fractional): 1 I 0.76269546713026 0.23730453286974 0.23730453286974 126.904 2 I 0.23730453286974 0.76269546713026 0.23730453286974 126.904 3 I 0.76269546713026 0.76269546713026 0.23730453286974 126.904 4 I 0.23730453286974 0.76269546713026 0.76269546713026 126.904 5 I 0.23730453286974 0.23730453286974 0.76269546713026 126.904 6 I 0.76269546713026 0.23730453286974 0.76269546713026 126.904 7 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 8 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 9 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.271639549999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.271639549999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.271639549999998 Atomic positions (fractional): 1 I 0.23730453286974 0.00000000000000 0.00000000000000 126.904 > 1 2 I 0.50000000000000 0.73730453286974 0.00000000000000 126.904 > 2 3 I 0.00000000000000 0.00000000000000 0.76269546713026 126.904 > 3 4 I 0.76269546713026 0.00000000000000 0.00000000000000 126.904 > 4 5 I 0.50000000000000 0.00000000000000 0.73730453286974 126.904 > 5 6 I 0.50000000000000 0.26269546713026 0.00000000000000 126.904 > 6 7 I 0.23730453286974 0.50000000000000 0.50000000000000 126.904 > 1 8 I 0.50000000000000 0.23730453286974 0.50000000000000 126.904 > 2 9 I 0.00000000000000 0.50000000000000 0.26269546713026 126.904 > 3 10 I 0.76269546713026 0.50000000000000 0.50000000000000 126.904 > 4 11 I 0.50000000000000 0.50000000000000 0.23730453286974 126.904 > 5 12 I 0.50000000000000 0.76269546713026 0.50000000000000 126.904 > 6 13 I 0.73730453286974 0.00000000000000 0.50000000000000 126.904 > 1 14 I 0.00000000000000 0.73730453286974 0.50000000000000 126.904 > 2 15 I 0.50000000000000 0.00000000000000 0.26269546713026 126.904 > 3 16 I 0.26269546713026 0.00000000000000 0.50000000000000 126.904 > 4 17 I 0.00000000000000 0.00000000000000 0.23730453286974 126.904 > 5 18 I 0.00000000000000 0.26269546713026 0.50000000000000 126.904 > 6 19 I 0.73730453286974 0.50000000000000 0.00000000000000 126.904 > 1 20 I 0.00000000000000 0.23730453286974 0.00000000000000 126.904 > 2 21 I 0.50000000000000 0.50000000000000 0.76269546713026 126.904 > 3 22 I 0.26269546713026 0.50000000000000 0.00000000000000 126.904 > 4 23 I 0.00000000000000 0.50000000000000 0.73730453286974 126.904 > 5 24 I 0.00000000000000 0.76269546713026 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 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 33 34 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 33 35 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 33 36 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.0357942 0.0000000 0.0000000 0.0000000 6.0357942 0.0000000 0.0000000 0.0000000 6.0357942 -------------------------- Born effective charges -------------------------- 1 I -1.6020587 0.0000000 0.0000000 0.0000000 0.0670673 0.0000000 0.0000000 0.0000000 0.0670673 2 I 0.0670673 0.0000000 0.0000000 0.0000000 -1.6020587 0.0000000 0.0000000 0.0000000 0.0670673 3 I 0.0670673 0.0000000 0.0000000 0.0000000 0.0670673 0.0000000 0.0000000 0.0000000 -1.6020587 4 I -1.6020587 0.0000000 0.0000000 0.0000000 0.0670673 0.0000000 0.0000000 0.0000000 0.0670673 5 I 0.0670673 0.0000000 0.0000000 0.0000000 0.0670673 0.0000000 0.0000000 0.0000000 -1.6020587 6 I 0.0670673 0.0000000 0.0000000 0.0000000 -1.6020587 0.0000000 0.0000000 0.0000000 0.0670673 7 Cs 1.3501379 0.0000000 0.0000000 0.0000000 1.3501379 0.0000000 0.0000000 0.0000000 1.3501379 8 Cs 1.3501379 0.0000000 0.0000000 0.0000000 1.3501379 0.0000000 0.0000000 0.0000000 1.3501379 9 Pt 0.2355724 0.0000000 0.0000000 0.0000000 0.2355724 0.0000000 0.0000000 0.0000000 0.2355724 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000139 (xzy) -0.00000139 (xzy) -0.00000139 (xyz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.58, Number of G-points: 307, Lambda: 0.15 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 3.39e-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 0.673 ( 0.000 0.000 0.000) 0.000 0.673 ( 0.000 0.000 0.000) 0.000 0.673 ( 0.000 0.000 0.000) 0.000 1.089 ( 0.000 0.000 0.000) 0.000 1.089 ( 0.000 0.000 0.000) 0.000 1.089 ( 0.000 0.000 0.000) 0.000 1.346 ( 0.000 0.000 0.000) 0.000 1.346 ( 0.000 0.000 0.000) 0.000 1.346 ( 0.000 0.000 0.000) 0.000 1.786 ( 0.000 0.000 0.000) 0.000 1.786 ( 0.000 0.000 0.000) 0.000 1.786 ( 0.000 0.000 0.000) 0.000 2.241 ( 0.000 0.000 0.000) 0.000 2.241 ( 0.000 0.000 0.000) 0.000 2.241 ( 0.000 0.000 0.000) 0.000 2.528 ( 0.000 0.000 0.000) 0.000 2.528 ( 0.000 0.000 0.000) 0.000 2.528 ( 0.000 0.000 0.000) 0.000 3.854 ( 0.000 0.000 0.000) 0.000 3.854 ( 0.000 0.000 0.000) 0.000 4.467 ( 0.000 0.000 0.000) 0.000 5.432 ( 0.000 0.000 0.000) 0.000 5.432 ( 0.000 0.000 0.000) 0.000 5.432 ( 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 3.39e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.227 ( -6.511 6.511 6.511) 11.277 0.227 ( -6.511 6.511 6.511) 11.277 0.338 ( -9.879 9.879 9.879) 17.110 0.691 ( -0.959 0.959 0.959) 1.662 0.691 ( -0.959 0.959 0.959) 1.662 0.703 ( -1.682 1.682 1.682) 2.913 1.097 ( -0.583 0.583 0.583) 1.009 1.097 ( -0.583 0.583 0.583) 1.009 1.125 ( -2.093 2.093 2.093) 3.625 1.363 ( -0.828 0.828 0.828) 1.434 1.363 ( -0.828 0.828 0.828) 1.434 1.624 ( 0.877 -0.877 -0.877) 1.520 1.774 ( 0.747 -0.747 -0.747) 1.293 1.794 ( -0.459 0.459 0.459) 0.795 1.794 ( -0.459 0.459 0.459) 0.795 2.221 ( 1.183 -1.183 -1.183) 2.048 2.230 ( 0.635 -0.635 -0.635) 1.100 2.230 ( 0.635 -0.635 -0.635) 1.100 2.530 ( -0.140 0.140 0.140) 0.243 2.530 ( -0.140 0.140 0.140) 0.243 2.567 ( -0.487 0.487 0.487) 0.843 3.850 ( 0.237 -0.237 -0.237) 0.410 3.850 ( 0.237 -0.237 -0.237) 0.410 4.460 ( 0.393 -0.393 -0.393) 0.681 5.412 ( 1.150 -1.150 -1.150) 1.992 5.412 ( 1.150 -1.150 -1.150) 1.992 5.445 ( 1.185 -1.185 -1.185) 2.053 ======================= 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 3.39e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.424 ( -5.177 5.177 5.177) 8.968 0.424 ( -5.177 5.177 5.177) 8.968 0.648 ( -8.607 8.607 8.607) 14.908 0.723 ( -0.697 0.697 0.697) 1.208 0.723 ( -0.697 0.697 0.697) 1.208 0.774 ( -2.371 2.371 2.371) 4.107 1.136 ( -1.811 1.811 1.811) 3.136 1.136 ( -1.811 1.811 1.811) 3.136 1.217 ( -3.194 3.194 3.194) 5.532 1.386 ( -0.348 0.348 0.348) 0.602 1.386 ( -0.348 0.348 0.348) 0.602 1.578 ( 1.943 -1.943 -1.943) 3.365 1.740 ( 1.170 -1.170 -1.170) 2.026 1.819 ( -1.043 1.043 1.043) 1.807 1.819 ( -1.043 1.043 1.043) 1.807 2.168 ( 1.838 -1.838 -1.838) 3.184 2.200 ( 1.111 -1.111 -1.111) 1.924 2.200 ( 1.111 -1.111 -1.111) 1.924 2.537 ( -0.264 0.264 0.264) 0.458 2.537 ( -0.264 0.264 0.264) 0.458 2.588 ( -0.696 0.696 0.696) 1.205 3.840 ( 0.332 -0.332 -0.332) 0.576 3.840 ( 0.332 -0.332 -0.332) 0.576 4.444 ( 0.534 -0.534 -0.534) 0.926 5.362 ( 1.674 -1.674 -1.674) 2.900 5.362 ( 1.674 -1.674 -1.674) 2.900 5.394 ( 1.736 -1.736 -1.736) 3.007 ======================= 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 3.39e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( -3.334 3.334 3.334) 5.774 0.567 ( -3.334 3.334 3.334) 5.774 0.728 ( 0.359 -0.359 -0.359) 0.622 0.728 ( 0.359 -0.359 -0.359) 0.622 0.845 ( -1.717 1.717 1.717) 2.974 0.895 ( -5.925 5.925 5.925) 10.262 1.215 ( -2.816 2.816 2.816) 4.877 1.215 ( -2.816 2.816 2.816) 4.877 1.322 ( -2.878 2.878 2.878) 4.985 1.373 ( 1.204 -1.204 -1.204) 2.085 1.373 ( 1.204 -1.204 -1.204) 2.085 1.497 ( 2.783 -2.783 -2.783) 4.820 1.703 ( 0.936 -0.936 -0.936) 1.621 1.859 ( -1.204 1.204 1.204) 2.085 1.859 ( -1.204 1.204 1.204) 2.085 2.109 ( 1.518 -1.518 -1.518) 2.629 2.162 ( 1.077 -1.077 -1.077) 1.865 2.162 ( 1.077 -1.077 -1.077) 1.865 2.546 ( -0.240 0.240 0.240) 0.415 2.546 ( -0.240 0.240 0.240) 0.415 2.609 ( -0.511 0.511 0.511) 0.885 3.830 ( 0.233 -0.233 -0.233) 0.403 3.830 ( 0.233 -0.233 -0.233) 0.403 4.428 ( 0.358 -0.358 -0.358) 0.621 5.311 ( 1.221 -1.221 -1.221) 2.115 5.311 ( 1.221 -1.221 -1.221) 2.115 5.341 ( 1.276 -1.276 -1.276) 2.209 ======================= 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 3.39e-05 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.631 ( 0.000 -0.000 -0.000) 0.000 0.631 ( 0.000 -0.000 -0.000) 0.000 0.713 ( -0.000 0.000 0.000) 0.000 0.713 ( -0.000 0.000 0.000) 0.000 0.876 ( -0.000 0.000 0.000) 0.000 1.005 ( -0.000 0.000 0.000) 0.000 1.306 ( -0.000 0.000 0.000) 0.000 1.306 ( -0.000 0.000 0.000) 0.000 1.312 ( 0.000 -0.000 -0.000) 0.000 1.312 ( 0.000 -0.000 -0.000) 0.000 1.403 ( -0.000 0.000 0.000) 0.000 1.411 ( 0.000 -0.000 -0.000) 0.000 1.686 ( -0.000 0.000 0.000) 0.000 1.882 ( -0.000 0.000 0.000) 0.000 1.882 ( -0.000 0.000 0.000) 0.000 2.081 ( -0.000 0.000 0.000) 0.000 2.141 ( -0.000 0.000 0.000) 0.000 2.141 ( -0.000 0.000 0.000) 0.000 2.550 ( -0.000 0.000 0.000) 0.000 2.550 ( -0.000 0.000 0.000) 0.000 2.618 ( -0.000 0.000 0.000) 0.000 3.826 ( -0.000 0.000 0.000) 0.000 3.826 ( -0.000 0.000 0.000) 0.000 4.422 ( -0.000 0.000 0.000) 0.000 5.290 ( -0.000 0.000 0.000) 0.000 5.290 ( -0.000 0.000 0.000) 0.000 5.319 ( -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 3.39e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.260 ( 0.000 -0.000 11.280) 11.280 0.260 ( 0.000 -0.000 11.280) 11.280 0.391 ( 0.000 -0.000 16.817) 16.817 0.681 ( 0.000 -0.000 0.710) 0.710 0.712 ( 0.000 -0.000 3.117) 3.117 0.712 ( 0.000 -0.000 3.117) 3.117 1.110 ( 0.000 -0.000 1.854) 1.854 1.110 ( 0.000 -0.000 1.854) 1.854 1.113 ( 0.000 -0.000 1.985) 1.985 1.356 ( 0.000 -0.000 0.744) 0.744 1.356 ( 0.000 -0.000 0.744) 0.744 1.642 ( 0.000 -0.000 0.261) 0.261 1.784 ( -0.000 0.000 -0.221) 0.221 1.789 ( 0.000 -0.000 0.285) 0.285 1.789 ( 0.000 -0.000 0.285) 0.285 2.217 ( -0.000 0.000 -2.102) 2.102 2.217 ( -0.000 0.000 -2.102) 2.102 2.233 ( -0.000 0.000 -0.674) 0.674 2.529 ( 0.000 -0.000 0.127) 0.127 2.529 ( 0.000 -0.000 0.127) 0.127 2.568 ( 0.000 -0.000 0.796) 0.796 3.851 ( -0.000 0.000 -0.211) 0.211 3.854 ( -0.000 0.000 -0.074) 0.074 4.458 ( -0.000 0.000 -0.776) 0.776 5.411 ( -0.000 0.000 -1.830) 1.830 5.411 ( -0.000 0.000 -1.830) 1.830 5.426 ( -0.000 0.000 -3.509) 3.509 ======================= 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 3.39e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.415 ( -2.827 2.827 9.050) 9.894 0.418 ( -2.773 2.773 9.204) 10.004 0.618 ( -4.341 4.341 13.140) 14.503 0.697 ( -0.562 0.562 0.384) 0.882 0.755 ( -0.276 0.276 3.550) 3.571 0.765 ( -1.358 1.358 3.381) 3.888 1.116 ( -0.119 0.119 1.596) 1.605 1.146 ( -0.940 0.940 3.053) 3.329 1.189 ( -2.772 2.772 3.445) 5.219 1.368 ( -0.248 0.248 0.198) 0.403 1.386 ( -1.436 1.436 0.596) 2.117 1.609 ( 2.574 -2.574 -0.502) 3.675 1.759 ( 1.274 -1.274 -0.467) 1.861 1.805 ( -0.805 0.805 0.898) 1.450 1.813 ( -1.073 1.073 0.965) 1.798 2.177 ( 1.063 -1.063 -2.728) 3.115 2.186 ( 0.280 -0.280 -2.826) 2.853 2.217 ( 0.710 -0.710 -0.937) 1.373 2.533 ( -0.188 0.188 0.137) 0.300 2.535 ( -0.314 0.314 0.257) 0.513 2.582 ( -0.402 0.402 0.829) 1.005 3.844 ( 0.409 -0.409 -0.044) 0.580 3.849 ( 0.320 -0.320 -0.085) 0.460 4.445 ( 0.272 -0.272 -0.902) 0.981 5.362 ( 1.059 -1.059 -3.438) 3.750 5.375 ( 1.025 -1.025 -2.238) 2.666 5.388 ( 0.349 -0.349 -3.223) 3.260 ======================= 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 3.39e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( -1.895 1.895 6.739) 7.252 0.562 ( -2.435 2.435 6.181) 7.076 0.707 ( -0.269 0.269 -0.283) 0.474 0.786 ( 1.243 -1.243 3.312) 3.750 0.835 ( -1.574 1.574 2.702) 3.501 0.846 ( -5.044 5.044 8.129) 10.815 1.161 ( -2.367 2.367 1.697) 3.753 1.219 ( -1.986 1.986 3.915) 4.818 1.292 ( -2.831 2.831 3.122) 5.076 1.358 ( 0.681 -0.681 -1.545) 1.820 1.410 ( 0.017 -0.017 0.184) 0.186 1.527 ( 3.386 -3.386 -1.877) 5.144 1.725 ( 1.364 -1.364 -0.022) 1.929 1.840 ( -1.149 1.149 1.364) 2.121 1.853 ( -1.169 1.169 1.164) 2.022 2.119 ( 1.254 -1.254 -2.523) 3.084 2.147 ( 0.204 -0.204 -2.768) 2.783 2.183 ( 1.235 -1.235 -1.075) 2.051 2.540 ( -0.324 0.324 0.102) 0.469 2.547 ( -0.276 0.276 0.519) 0.649 2.600 ( -0.535 0.535 0.314) 0.819 3.836 ( 0.411 -0.411 0.300) 0.654 3.839 ( 0.446 -0.446 -0.066) 0.634 4.429 ( 0.262 -0.262 -0.709) 0.800 5.304 ( 0.517 -0.517 -3.269) 3.350 5.325 ( 1.216 -1.216 -1.889) 2.555 5.342 ( 0.764 -0.764 -2.505) 2.728 ======================= 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 3.39e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( 0.067 -0.067 0.702) 0.708 0.649 ( -0.565 0.565 4.332) 4.405 0.721 ( -0.589 0.589 2.410) 2.550 0.767 ( 3.200 -3.200 2.248) 5.053 0.881 ( -0.342 0.342 1.307) 1.394 0.992 ( -2.119 2.119 2.092) 3.655 1.248 ( -3.295 3.295 1.725) 4.969 1.297 ( 0.760 -0.760 -2.517) 2.737 1.314 ( -1.179 1.179 2.789) 3.249 1.366 ( -1.235 1.235 0.322) 1.776 1.388 ( 1.801 -1.801 1.076) 2.765 1.431 ( 2.599 -2.599 -2.165) 4.265 1.705 ( 0.938 -0.938 1.225) 1.806 1.876 ( -0.287 0.287 -0.574) 0.703 1.879 ( -0.810 0.810 1.070) 1.568 2.079 ( 0.235 -0.235 -1.140) 1.187 2.127 ( -0.635 0.635 -1.126) 1.441 2.146 ( 0.873 -0.873 -0.905) 1.531 2.548 ( -0.230 0.230 -0.018) 0.326 2.555 ( 0.121 -0.121 0.508) 0.536 2.610 ( -0.405 0.405 -0.412) 0.705 3.830 ( 0.307 -0.307 -0.043) 0.437 3.834 ( 0.276 -0.276 0.685) 0.789 4.420 ( 0.005 -0.005 -0.342) 0.342 5.275 ( -0.537 0.537 -1.753) 1.910 5.289 ( 0.394 -0.394 -0.938) 1.091 5.310 ( 0.023 -0.023 -1.311) 1.311 ======================= 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 3.39e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 2.397 -2.397 -1.928) 3.899 0.665 ( 4.148 -4.148 2.724) 6.468 0.716 ( 1.051 -1.051 0.210) 1.502 0.764 ( 0.074 -0.074 2.942) 2.944 0.874 ( 1.574 -1.574 -0.054) 2.227 0.958 ( 4.076 -4.076 -3.647) 6.821 1.211 ( 2.199 -2.199 -3.959) 5.035 1.297 ( 4.210 -4.210 -0.237) 5.959 1.325 ( -1.729 1.729 0.210) 2.454 1.362 ( 2.068 -2.068 -0.781) 3.027 1.388 ( -1.330 1.330 2.574) 3.188 1.444 ( -3.364 3.364 0.547) 4.789 1.712 ( 0.230 -0.230 2.225) 2.249 1.851 ( 0.639 -0.639 -2.589) 2.742 1.888 ( 0.860 -0.860 0.462) 1.301 2.089 ( -1.343 1.343 0.641) 2.005 2.135 ( -0.757 0.757 -0.482) 1.175 2.151 ( -1.420 1.420 0.645) 2.109 2.549 ( 0.074 -0.074 -0.136) 0.172 2.552 ( 0.462 -0.462 0.139) 0.667 2.608 ( 0.026 -0.026 -0.738) 0.739 3.826 ( -0.030 0.030 -0.021) 0.047 3.838 ( 0.105 -0.105 0.845) 0.858 4.422 ( -0.349 0.349 0.001) 0.493 5.290 ( -1.589 1.589 -0.006) 2.247 5.290 ( -0.966 0.966 0.040) 1.366 5.316 ( -1.315 1.315 -0.191) 1.870 ======================= 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 3.39e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.494 ( 4.581 -4.581 -1.906) 6.753 0.545 ( 7.167 -7.167 0.250) 10.139 0.710 ( 0.240 -0.240 -0.359) 0.495 0.769 ( 1.523 -1.523 1.047) 2.395 0.771 ( 8.113 -8.113 -4.069) 12.174 0.819 ( 2.900 -2.900 -0.388) 4.119 1.132 ( 1.469 -1.469 -2.390) 3.166 1.203 ( 3.703 -3.703 -0.093) 5.237 1.266 ( 3.673 -3.673 -1.664) 5.455 1.365 ( -0.468 0.468 -0.237) 0.703 1.419 ( 0.477 -0.477 1.094) 1.285 1.531 ( -3.508 3.508 0.385) 4.976 1.738 ( -0.380 0.380 1.918) 1.992 1.808 ( 0.412 -0.412 -2.299) 2.372 1.859 ( 1.892 -1.892 0.341) 2.697 2.141 ( -2.078 2.078 1.242) 3.190 2.162 ( -1.833 1.833 -0.446) 2.630 2.192 ( -1.343 1.343 0.771) 2.050 2.541 ( 0.445 -0.445 -0.099) 0.637 2.542 ( 0.301 -0.301 -0.118) 0.441 2.594 ( 0.504 -0.504 -0.539) 0.893 3.831 ( -0.370 0.370 0.001) 0.523 3.846 ( -0.040 0.040 0.627) 0.629 4.434 ( -0.626 0.626 0.153) 0.899 5.328 ( -1.994 1.994 0.418) 2.851 5.338 ( -2.111 2.111 0.836) 3.100 5.357 ( -2.227 2.227 0.172) 3.155 ======================= 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 3.39e-05 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.354 ( 6.751 -6.751 0.000) 9.548 0.371 ( 8.155 -8.155 0.000) 11.533 0.533 ( 10.753 -10.753 0.000) 15.208 0.696 ( 0.625 -0.625 0.000) 0.884 0.730 ( 2.106 -2.106 0.000) 2.979 0.749 ( 2.960 -2.960 0.000) 4.186 1.098 ( 0.533 -0.533 0.000) 0.754 1.137 ( 2.286 -2.286 0.000) 3.233 1.172 ( 3.498 -3.498 0.000) 4.947 1.361 ( 0.359 -0.359 0.000) 0.508 1.397 ( 1.690 -1.690 0.000) 2.390 1.598 ( -2.225 2.225 0.000) 3.146 1.764 ( -0.764 0.764 0.000) 1.080 1.789 ( 0.111 -0.111 0.000) 0.158 1.820 ( 1.631 -1.631 0.000) 2.307 2.197 ( -1.743 1.743 0.000) 2.465 2.197 ( -1.837 1.837 0.000) 2.599 2.221 ( -0.904 0.904 0.000) 1.279 2.533 ( 0.252 -0.252 0.000) 0.357 2.535 ( 0.296 -0.296 0.000) 0.419 2.577 ( 0.680 -0.680 0.000) 0.962 3.841 ( -0.496 0.496 0.000) 0.702 3.852 ( -0.101 0.101 0.000) 0.142 4.450 ( -0.655 0.655 0.000) 0.926 5.378 ( -2.090 2.090 0.000) 2.956 5.390 ( -1.798 1.798 0.000) 2.543 5.409 ( -2.219 2.219 0.000) 3.138 ======================= 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 3.39e-05 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.491 ( 0.000 -0.000 9.364) 9.364 0.491 ( 0.000 -0.000 9.364) 9.364 0.701 ( 0.000 -0.000 0.976) 0.976 0.729 ( 0.000 -0.000 13.327) 13.327 0.785 ( 0.000 -0.000 2.862) 2.862 0.785 ( 0.000 -0.000 2.862) 2.862 1.168 ( 0.000 -0.000 2.733) 2.733 1.170 ( 0.000 -0.000 3.400) 3.400 1.170 ( 0.000 -0.000 3.400) 3.400 1.373 ( 0.000 -0.000 0.654) 0.654 1.373 ( 0.000 -0.000 0.654) 0.654 1.645 ( -0.000 0.000 -0.137) 0.137 1.778 ( -0.000 0.000 -0.314) 0.314 1.803 ( 0.000 -0.000 1.080) 1.080 1.803 ( 0.000 -0.000 1.080) 1.080 2.153 ( -0.000 0.000 -3.551) 3.551 2.153 ( -0.000 0.000 -3.551) 3.551 2.214 ( -0.000 0.000 -1.022) 1.022 2.532 ( 0.000 -0.000 0.090) 0.090 2.532 ( 0.000 -0.000 0.090) 0.090 2.590 ( 0.000 -0.000 1.041) 1.041 3.851 ( 0.000 -0.000 0.278) 0.278 3.852 ( -0.000 0.000 -0.104) 0.104 4.437 ( -0.000 0.000 -1.009) 1.009 5.322 ( -0.000 0.000 -5.443) 5.443 5.359 ( -0.000 0.000 -2.614) 2.614 5.359 ( -0.000 0.000 -2.614) 2.614 ======================= 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 3.39e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.599 ( -0.931 0.931 7.111) 7.231 0.607 ( -1.352 1.352 7.516) 7.755 0.709 ( 0.121 -0.121 0.775) 0.794 0.819 ( -0.937 0.937 2.525) 2.852 0.828 ( -1.397 1.397 1.864) 2.717 0.881 ( -1.155 1.155 9.255) 9.398 1.164 ( 0.664 -0.664 2.545) 2.713 1.222 ( -1.198 1.198 3.519) 3.905 1.263 ( -2.719 2.719 2.721) 4.711 1.368 ( 0.918 -0.918 -0.178) 1.310 1.391 ( -0.958 0.958 0.061) 1.357 1.600 ( 3.302 -3.302 -0.333) 4.682 1.757 ( 1.168 -1.168 0.342) 1.686 1.832 ( -1.026 1.026 1.499) 2.086 1.836 ( -1.214 1.214 1.040) 2.007 2.105 ( 0.537 -0.537 -3.540) 3.620 2.112 ( -0.104 0.104 -3.576) 3.579 2.193 ( 0.773 -0.773 -1.038) 1.508 2.535 ( -0.199 0.199 0.050) 0.285 2.540 ( -0.595 0.595 0.190) 0.863 2.600 ( 0.030 -0.030 0.643) 0.645 3.847 ( 0.300 -0.300 -0.088) 0.433 3.851 ( 0.373 -0.373 0.688) 0.866 4.425 ( 0.123 -0.123 -0.804) 0.823 5.262 ( -0.082 0.082 -4.822) 4.823 5.322 ( 0.668 -0.668 -2.253) 2.443 5.326 ( 0.360 -0.360 -2.383) 2.437 ======================= 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 3.39e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( 0.700 -0.700 1.423) 1.734 0.694 ( -0.171 0.171 4.697) 4.703 0.736 ( -0.902 0.902 3.296) 3.534 0.863 ( 0.750 -0.750 3.493) 3.650 0.877 ( -1.357 1.357 0.869) 2.107 0.971 ( -0.955 0.955 2.646) 2.971 1.207 ( -2.067 2.067 2.316) 3.730 1.290 ( -1.190 1.190 1.950) 2.576 1.326 ( -1.689 1.689 -0.441) 2.429 1.327 ( 1.488 -1.488 -0.790) 2.248 1.411 ( -0.382 0.382 0.653) 0.848 1.509 ( 4.460 -4.460 -0.120) 6.308 1.745 ( 0.890 -0.890 1.815) 2.209 1.860 ( -0.359 0.359 -0.688) 0.856 1.872 ( -0.998 0.998 1.383) 1.976 2.062 ( 0.049 -0.049 -2.334) 2.335 2.090 ( -1.037 1.037 -2.011) 2.489 2.159 ( 1.207 -1.207 -0.886) 1.923 2.541 ( -0.294 0.294 -0.012) 0.417 2.559 ( -0.581 0.581 0.545) 0.986 2.600 ( 0.123 -0.123 -0.281) 0.331 3.838 ( 0.423 -0.423 -0.057) 0.600 3.851 ( 0.427 -0.427 0.868) 1.057 4.416 ( 0.031 -0.031 -0.445) 0.447 5.229 ( -1.008 1.008 -2.958) 3.284 5.287 ( 0.563 -0.563 -1.326) 1.547 5.297 ( 0.218 -0.218 -1.465) 1.497 ======================= 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 3.39e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( 1.807 -1.807 -0.413) 2.588 0.723 ( 0.512 -0.512 1.718) 1.864 0.790 ( -0.531 0.531 2.339) 2.456 0.835 ( 5.360 -5.360 3.588) 8.387 0.898 ( 0.133 -0.133 0.203) 0.277 0.978 ( 0.591 -0.591 -2.562) 2.695 1.236 ( 3.004 -3.004 -1.777) 4.605 1.284 ( -2.449 2.449 1.167) 3.655 1.359 ( -2.436 2.436 -0.255) 3.454 1.370 ( -2.139 2.139 1.299) 3.292 1.402 ( 4.122 -4.122 0.214) 5.833 1.412 ( 1.741 -1.741 -0.342) 2.486 1.757 ( 0.715 -0.715 3.200) 3.356 1.832 ( 0.679 -0.679 -3.063) 3.210 1.900 ( -0.322 0.322 0.635) 0.781 2.061 ( -1.291 1.291 -0.438) 1.878 2.115 ( -1.955 1.955 -0.140) 2.768 2.128 ( 0.676 -0.676 -0.490) 1.074 2.546 ( -0.166 0.166 -0.057) 0.242 2.569 ( 0.560 -0.560 0.669) 1.037 2.594 ( -0.414 0.414 -0.834) 1.019 3.829 ( 0.290 -0.290 -0.026) 0.411 3.851 ( 0.300 -0.300 0.599) 0.734 4.414 ( -0.218 0.218 -0.129) 0.334 5.242 ( -2.009 2.009 -0.922) 2.987 5.274 ( -0.291 0.291 -0.375) 0.557 5.290 ( -0.624 0.624 -0.452) 0.991 ======================= 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 3.39e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.570 ( 3.083 -3.083 0.000) 4.360 0.712 ( 6.827 -6.827 0.000) 9.654 0.719 ( 0.822 -0.822 0.000) 1.162 0.802 ( 0.625 -0.625 0.000) 0.884 0.875 ( 1.962 -1.962 0.000) 2.775 0.897 ( 4.993 -4.993 0.000) 7.061 1.160 ( 2.499 -2.499 0.000) 3.534 1.295 ( 4.634 -4.634 0.000) 6.554 1.319 ( 0.511 -0.511 0.000) 0.723 1.367 ( 1.409 -1.409 0.000) 1.992 1.417 ( -1.264 1.264 0.000) 1.788 1.443 ( -4.232 4.232 0.000) 5.986 1.766 ( 1.199 -1.199 0.000) 1.695 1.792 ( -0.038 0.038 0.000) 0.053 1.895 ( 1.038 -1.038 0.000) 1.469 2.101 ( -2.173 2.173 0.000) 3.073 2.126 ( -0.792 0.792 0.000) 1.120 2.159 ( -1.869 1.869 0.000) 2.644 2.547 ( 0.107 -0.107 0.000) 0.152 2.555 ( 0.764 -0.764 0.000) 1.081 2.597 ( -0.044 0.044 0.000) 0.062 3.826 ( -0.043 0.043 0.000) 0.060 3.850 ( 0.102 -0.102 0.000) 0.144 4.422 ( -0.491 0.491 0.000) 0.694 5.290 ( -2.456 2.456 0.000) 3.474 5.291 ( -1.365 1.365 0.000) 1.930 5.313 ( -1.642 1.642 0.000) 2.322 ======================= 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 3.39e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.669 ( 0.000 -0.000 6.536) 6.536 0.669 ( 0.000 -0.000 6.536) 6.536 0.720 ( 0.000 -0.000 0.672) 0.672 0.820 ( 0.000 -0.000 0.132) 0.132 0.820 ( 0.000 -0.000 0.132) 0.132 0.966 ( 0.000 -0.000 7.714) 7.714 1.222 ( 0.000 -0.000 1.895) 1.895 1.246 ( 0.000 -0.000 3.025) 3.025 1.246 ( 0.000 -0.000 3.025) 3.025 1.382 ( 0.000 -0.000 0.144) 0.144 1.382 ( 0.000 -0.000 0.144) 0.144 1.635 ( -0.000 0.000 -0.660) 0.660 1.771 ( -0.000 0.000 -0.223) 0.223 1.838 ( 0.000 -0.000 1.950) 1.950 1.838 ( 0.000 -0.000 1.950) 1.950 2.069 ( -0.000 0.000 -3.693) 3.693 2.069 ( -0.000 0.000 -3.693) 3.693 2.192 ( -0.000 0.000 -0.779) 0.779 2.533 ( 0.000 -0.000 0.024) 0.024 2.533 ( 0.000 -0.000 0.024) 0.024 2.609 ( 0.000 -0.000 0.624) 0.624 3.849 ( -0.000 0.000 -0.074) 0.074 3.864 ( 0.000 -0.000 0.768) 0.768 4.418 ( -0.000 0.000 -0.610) 0.610 5.207 ( -0.000 0.000 -4.332) 4.332 5.306 ( -0.000 0.000 -1.867) 1.867 5.306 ( -0.000 0.000 -1.867) 1.867 ======================= 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 3.39e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( 1.567 -1.567 1.147) 2.496 0.738 ( -0.188 0.188 3.810) 3.819 0.752 ( -0.891 0.891 3.035) 3.286 0.840 ( -1.936 1.936 -0.648) 2.813 0.841 ( -2.500 2.500 -0.242) 3.544 1.026 ( 0.930 -0.930 3.452) 3.694 1.217 ( 0.725 -0.725 1.785) 2.059 1.285 ( -1.057 1.057 1.766) 2.314 1.291 ( -1.049 1.049 -0.020) 1.483 1.361 ( 1.827 -1.827 -0.369) 2.610 1.400 ( -1.195 1.195 0.548) 1.776 1.593 ( 2.944 -2.944 -0.248) 4.171 1.770 ( -0.027 0.027 0.569) 0.570 1.857 ( 0.236 -0.236 0.659) 0.739 1.868 ( -0.712 0.712 1.379) 1.707 2.034 ( -0.123 0.123 -2.308) 2.315 2.043 ( -0.951 0.951 -2.083) 2.480 2.176 ( 0.845 -0.845 -0.456) 1.279 2.536 ( -0.185 0.185 0.002) 0.261 2.543 ( -0.828 0.828 0.072) 1.173 2.609 ( 0.450 -0.450 0.189) 0.663 3.845 ( 0.290 -0.290 -0.038) 0.413 3.868 ( 0.307 -0.307 0.554) 0.704 4.412 ( 0.039 -0.039 -0.284) 0.290 5.177 ( -0.792 0.792 -2.247) 2.511 5.285 ( 0.402 -0.402 -0.938) 1.096 5.287 ( 0.192 -0.192 -0.956) 0.994 ======================= 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 3.39e-05 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( 1.629 -1.629 0.000) 2.303 0.748 ( 0.676 -0.676 0.000) 0.955 0.788 ( -0.804 0.804 0.000) 1.137 0.880 ( -1.646 1.646 0.000) 2.328 0.919 ( -3.420 3.420 0.000) 4.836 0.981 ( 4.449 -4.449 0.000) 6.292 1.242 ( -1.815 1.815 0.000) 2.567 1.299 ( 3.163 -3.163 0.000) 4.473 1.310 ( -1.321 1.321 0.000) 1.868 1.330 ( -1.929 1.929 0.000) 2.728 1.423 ( -0.250 0.250 0.000) 0.353 1.509 ( 4.426 -4.426 0.000) 6.259 1.783 ( -0.389 0.389 0.000) 0.550 1.836 ( 1.424 -1.424 0.000) 2.015 1.891 ( -0.702 0.702 0.000) 0.993 2.032 ( -0.825 0.825 0.000) 1.167 2.068 ( -1.978 1.978 0.000) 2.798 2.149 ( 1.226 -1.226 0.000) 1.733 2.541 ( -0.268 0.268 0.000) 0.378 2.567 ( -1.112 1.112 0.000) 1.572 2.594 ( 0.862 -0.862 0.000) 1.219 3.837 ( 0.416 -0.416 0.000) 0.589 3.863 ( 0.406 -0.406 0.000) 0.574 4.411 ( -0.048 0.048 0.000) 0.068 5.193 ( -1.671 1.671 0.000) 2.363 5.271 ( 0.283 -0.283 0.000) 0.401 5.280 ( -0.030 0.030 0.000) 0.043 ======================= 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 3.39e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( 0.000 -0.000 0.000) 0.000 0.765 ( 0.000 -0.000 0.000) 0.000 0.765 ( 0.000 -0.000 0.000) 0.000 0.799 ( -0.000 0.000 -0.000) 0.000 0.799 ( -0.000 0.000 -0.000) 0.000 1.055 ( 0.000 -0.000 0.000) 0.000 1.244 ( 0.000 -0.000 0.000) 0.000 1.283 ( 0.000 -0.000 0.000) 0.000 1.283 ( 0.000 -0.000 0.000) 0.000 1.382 ( 0.000 -0.000 0.000) 0.000 1.382 ( 0.000 -0.000 0.000) 0.000 1.625 ( 0.000 -0.000 0.000) 0.000 1.769 ( 0.000 -0.000 0.000) 0.000 1.869 ( -0.000 0.000 -0.000) 0.000 1.869 ( -0.000 0.000 -0.000) 0.000 2.017 ( 0.000 -0.000 0.000) 0.000 2.017 ( 0.000 -0.000 0.000) 0.000 2.183 ( 0.000 -0.000 0.000) 0.000 2.533 ( 0.000 -0.000 0.000) 0.000 2.533 ( 0.000 -0.000 0.000) 0.000 2.616 ( 0.000 -0.000 0.000) 0.000 3.849 ( 0.000 -0.000 0.000) 0.000 3.875 ( 0.000 -0.000 0.000) 0.000 4.411 ( 0.000 -0.000 0.000) 0.000 5.155 ( 0.000 -0.000 0.000) 0.000 5.284 ( 0.000 -0.000 0.000) 0.000 5.284 ( 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 3.39e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.517 ( 0.000 1.884 7.400) 7.636 0.560 ( 0.000 5.706 8.109) 9.915 0.705 ( 0.000 0.459 0.357) 0.581 0.776 ( 0.000 4.387 9.240) 10.229 0.796 ( 0.000 0.513 3.299) 3.339 0.824 ( 0.000 2.728 4.096) 4.921 1.128 ( 0.000 -0.122 1.950) 1.954 1.205 ( 0.000 3.079 3.587) 4.727 1.253 ( 0.000 4.017 3.419) 5.275 1.368 ( -0.000 -0.427 0.361) 0.559 1.401 ( 0.000 1.739 -1.036) 2.025 1.569 ( -0.000 -5.569 -0.574) 5.599 1.757 ( -0.000 -0.515 0.209) 0.556 1.798 ( 0.000 -0.360 0.798) 0.875 1.853 ( 0.000 2.610 1.288) 2.910 2.139 ( -0.000 -1.219 -3.266) 3.486 2.144 ( -0.000 -0.704 -2.867) 2.952 2.197 ( -0.000 -1.367 -1.188) 1.811 2.539 ( 0.000 0.575 0.288) 0.643 2.540 ( 0.000 0.487 0.181) 0.520 2.593 ( 0.000 0.263 0.626) 0.679 3.837 ( -0.000 -0.886 0.181) 0.904 3.850 ( -0.000 -0.060 0.049) 0.077 4.432 ( -0.000 -0.379 -0.857) 0.937 5.311 ( -0.000 -0.752 -4.124) 4.192 5.339 ( -0.000 -1.721 -2.568) 3.091 5.349 ( -0.000 -1.068 -2.500) 2.719 ======================= 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 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( -0.999 0.302 5.187) 5.291 0.683 ( 1.909 3.998 2.750) 5.215 0.721 ( 0.212 2.004 2.757) 3.415 0.827 ( 1.448 -1.038 3.628) 4.042 0.870 ( -0.707 2.198 1.508) 2.758 0.933 ( -1.800 3.004 5.503) 6.522 1.172 ( -2.468 1.866 1.841) 3.600 1.288 ( -0.143 4.404 3.389) 5.559 1.317 ( -0.741 0.594 -0.152) 0.962 1.358 ( 1.668 0.857 0.124) 1.880 1.399 ( -1.090 -0.357 -0.779) 1.387 1.487 ( 1.634 -6.012 -0.465) 6.247 1.746 ( 2.539 0.174 1.061) 2.757 1.825 ( -2.904 -0.178 0.952) 3.061 1.887 ( 0.411 1.618 0.565) 1.762 2.087 ( 0.367 -1.047 -2.720) 2.938 2.116 ( -0.377 0.334 -1.953) 2.017 2.162 ( 0.447 -1.955 -1.255) 2.365 2.545 ( 0.095 0.455 0.092) 0.474 2.554 ( -0.253 0.561 0.556) 0.830 2.599 ( -0.370 -0.034 -0.113) 0.389 3.831 ( 0.005 -0.608 0.276) 0.668 3.849 ( 0.596 -0.005 0.372) 0.702 4.420 ( 0.009 -0.262 -0.569) 0.626 5.267 ( -0.174 0.352 -3.191) 3.215 5.290 ( -0.163 -1.993 -2.139) 2.928 5.313 ( 0.204 -0.938 -1.442) 1.732 ======================= 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 3.39e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( 1.364 0.000 1.364) 1.929 0.688 ( 1.070 0.000 1.070) 1.513 0.771 ( 1.553 0.000 1.553) 2.196 0.824 ( 4.954 -0.000 4.954) 7.007 0.895 ( 0.209 -0.000 0.209) 0.295 0.998 ( -0.469 0.000 -0.469) 0.663 1.235 ( -1.783 0.000 -1.783) 2.522 1.284 ( 0.511 -0.000 0.511) 0.723 1.341 ( -0.780 0.000 -0.780) 1.103 1.382 ( 0.010 0.000 0.010) 0.014 1.399 ( 1.944 -0.000 1.944) 2.749 1.416 ( 0.743 -0.000 0.743) 1.051 1.737 ( 2.103 0.000 2.103) 2.974 1.854 ( -1.160 0.000 -1.160) 1.641 1.892 ( 0.220 0.000 0.220) 0.311 2.061 ( -1.097 0.000 -1.097) 1.551 2.120 ( -0.530 -0.000 -0.530) 0.749 2.128 ( -0.534 0.000 -0.534) 0.755 2.548 ( 0.008 -0.000 0.008) 0.011 2.563 ( 0.451 0.000 0.451) 0.638 2.600 ( -0.691 0.000 -0.691) 0.978 3.830 ( 0.125 0.000 0.125) 0.177 3.847 ( 0.700 0.000 0.700) 0.990 4.415 ( -0.223 0.000 -0.223) 0.315 5.256 ( -1.240 0.000 -1.240) 1.753 5.262 ( -1.389 -0.000 -1.389) 1.964 5.298 ( -0.325 0.000 -0.325) 0.460 ======================= 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 3.39e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( 0.000 -0.458 5.863) 5.881 0.688 ( 0.000 1.172 1.937) 2.264 0.734 ( 0.000 2.135 3.390) 4.006 0.846 ( 0.000 2.217 0.218) 2.228 0.859 ( 0.000 2.275 2.085) 3.086 0.977 ( 0.000 0.630 5.957) 5.990 1.175 ( 0.000 -1.285 2.046) 2.416 1.281 ( 0.000 3.038 2.899) 4.199 1.296 ( 0.000 1.757 0.154) 1.764 1.371 ( -0.000 -0.909 -1.286) 1.575 1.387 ( 0.000 0.645 1.435) 1.573 1.563 ( -0.000 -5.509 -0.049) 5.509 1.769 ( 0.000 0.528 0.744) 0.912 1.827 ( 0.000 -0.949 1.652) 1.906 1.875 ( 0.000 1.974 0.606) 2.065 2.062 ( -0.000 -0.554 -3.337) 3.383 2.080 ( -0.000 1.063 -2.567) 2.778 2.173 ( -0.000 -1.656 -0.878) 1.874 2.543 ( 0.000 0.627 0.078) 0.632 2.544 ( 0.000 0.926 0.178) 0.943 2.602 ( -0.000 -0.541 0.221) 0.584 3.842 ( -0.000 -0.676 0.061) 0.679 3.859 ( 0.000 -0.212 0.708) 0.739 4.416 ( -0.000 -0.143 -0.526) 0.545 5.218 ( -0.000 0.948 -3.630) 3.751 5.287 ( -0.000 -1.641 -1.834) 2.462 5.305 ( -0.000 -0.184 -1.457) 1.468 ======================= 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 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( 2.526 0.427 0.430) 2.597 0.716 ( -0.725 -1.391 2.599) 3.036 0.789 ( 0.373 1.522 1.693) 2.307 0.877 ( -1.665 1.380 -0.611) 2.247 0.920 ( 0.722 2.477 3.750) 4.552 0.997 ( 2.495 -1.120 0.357) 2.758 1.198 ( -3.107 -0.666 0.359) 3.198 1.302 ( -0.253 -0.169 -0.241) 0.388 1.320 ( 1.300 -0.151 -0.503) 1.402 1.354 ( -0.129 3.378 0.487) 3.415 1.418 ( -0.296 0.438 0.918) 1.059 1.491 ( 2.314 -5.179 0.427) 5.689 1.781 ( 1.372 0.801 1.761) 2.372 1.835 ( -0.754 -1.106 -0.426) 1.405 1.890 ( -0.143 0.641 0.071) 0.661 2.033 ( -0.931 -0.070 -1.665) 1.909 2.086 ( -0.603 2.506 -0.673) 2.664 2.141 ( 0.334 -2.183 -0.531) 2.272 2.547 ( 0.311 0.563 0.048) 0.645 2.565 ( -0.745 0.938 0.391) 1.260 2.592 ( 0.158 -0.949 -0.398) 1.041 3.835 ( 0.143 -0.441 0.044) 0.466 3.861 ( 0.432 -0.156 0.511) 0.687 4.411 ( -0.071 -0.036 -0.207) 0.221 5.209 ( -0.833 1.918 -1.566) 2.612 5.254 ( -0.707 -1.920 -0.902) 2.236 5.292 ( 0.222 0.194 -0.483) 0.567 ======================= 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 3.39e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( 4.014 0.464 -0.000) 4.040 0.718 ( -0.394 -1.608 0.000) 1.655 0.794 ( 1.032 -1.644 0.000) 1.942 0.890 ( -0.606 -0.937 0.000) 1.116 0.897 ( 6.506 -2.142 -0.000) 6.849 0.976 ( 1.743 1.152 -0.000) 2.089 1.197 ( -0.344 -3.100 0.000) 3.119 1.302 ( -0.282 1.064 -0.000) 1.101 1.333 ( -2.345 0.731 0.000) 2.457 1.379 ( 0.987 -2.608 0.000) 2.789 1.411 ( 1.553 -1.166 -0.000) 1.942 1.438 ( 1.966 3.654 -0.000) 4.149 1.798 ( 1.346 -1.775 0.000) 2.227 1.801 ( 0.804 1.169 -0.000) 1.419 1.899 ( -0.493 -0.217 0.000) 0.538 2.047 ( -2.366 0.694 0.000) 2.466 2.114 ( -0.319 -1.763 0.000) 1.791 2.124 ( -1.178 2.644 -0.000) 2.894 2.549 ( 0.197 0.196 -0.000) 0.278 2.570 ( 0.531 -1.244 0.000) 1.353 2.588 ( -0.695 0.747 -0.000) 1.020 3.831 ( 0.264 0.078 -0.000) 0.275 3.857 ( 0.547 -0.066 -0.000) 0.551 4.413 ( -0.301 0.137 0.000) 0.331 5.240 ( -1.754 2.342 -0.000) 2.926 5.245 ( -2.072 -1.416 0.000) 2.510 5.295 ( -0.327 0.702 -0.000) 0.774 ======================= 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 3.39e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( -0.000 -0.645 0.000) 0.645 0.749 ( -0.000 -1.417 0.000) 1.417 0.784 ( 0.000 1.420 0.000) 1.420 0.834 ( 0.000 2.481 -0.000) 2.481 0.882 ( 0.000 5.257 0.000) 5.257 1.045 ( -0.000 -1.162 0.000) 1.162 1.203 ( -0.000 -2.624 0.000) 2.624 1.288 ( 0.000 0.478 -0.000) 0.478 1.317 ( 0.000 2.962 0.000) 2.962 1.354 ( -0.000 -2.166 0.000) 2.166 1.408 ( 0.000 1.518 0.000) 1.518 1.564 ( -0.000 -4.805 0.000) 4.805 1.781 ( 0.000 1.096 0.000) 1.096 1.853 ( -0.000 -1.380 0.000) 1.380 1.881 ( 0.000 0.711 0.000) 0.711 2.016 ( -0.000 -0.047 0.000) 0.047 2.048 ( 0.000 2.488 0.000) 2.488 2.163 ( -0.000 -1.752 0.000) 1.752 2.544 ( 0.000 0.722 0.000) 0.722 2.546 ( 0.000 1.080 0.000) 1.080 2.604 ( -0.000 -0.993 0.000) 0.993 3.842 ( -0.000 -0.544 0.000) 0.544 3.869 ( -0.000 -0.295 0.000) 0.295 4.410 ( -0.000 -0.063 0.000) 0.063 5.174 ( 0.000 1.636 0.000) 1.636 5.265 ( -0.000 -1.608 0.000) 1.608 5.288 ( 0.000 0.269 0.000) 0.269 ======================= 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 3.39e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( -0.000 -1.479 0.000) 1.479 0.712 ( 0.000 1.479 0.000) 1.479 0.806 ( 0.000 0.000 0.000) 0.000 0.869 ( 0.000 -0.000 0.000) 0.000 0.990 ( -0.000 -3.928 0.000) 3.928 0.990 ( 0.000 3.928 0.000) 3.928 1.168 ( -0.000 -0.000 0.000) 0.000 1.309 ( -0.000 -1.543 0.000) 1.543 1.309 ( 0.000 1.543 -0.000) 1.543 1.383 ( -0.000 -0.000 0.000) 0.000 1.427 ( 0.000 -0.000 0.000) 0.000 1.473 ( 0.000 0.000 0.000) 0.000 1.815 ( -0.000 -1.836 0.000) 1.836 1.815 ( 0.000 1.836 0.000) 1.836 1.890 ( 0.000 -0.000 0.000) 0.000 2.016 ( 0.000 -0.000 0.000) 0.000 2.111 ( -0.000 -2.814 0.000) 2.814 2.111 ( 0.000 2.814 0.000) 2.814 2.554 ( 0.000 -0.000 0.000) 0.000 2.576 ( -0.000 -1.444 0.000) 1.444 2.576 ( 0.000 1.444 0.000) 1.444 3.833 ( -0.000 -0.000 0.000) 0.000 3.866 ( 0.000 -0.000 0.000) 0.000 4.409 ( 0.000 -0.000 0.000) 0.000 5.220 ( -0.000 -2.294 0.000) 2.294 5.220 ( 0.000 2.294 0.000) 2.294 5.292 ( 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 9.312 9.312 9.312 -0.000 -0.000 0.000 3/13824 20.0 2.414 2.414 2.414 -0.000 -0.000 0.000 3/13824 30.0 1.320 1.320 1.320 -0.000 -0.000 0.000 3/13824 40.0 0.919 0.919 0.919 -0.000 -0.000 0.000 3/13824 50.0 0.715 0.715 0.715 -0.000 -0.000 0.000 3/13824 60.0 0.591 0.591 0.591 -0.000 -0.000 0.000 3/13824 70.0 0.508 0.508 0.508 -0.000 -0.000 0.000 3/13824 80.0 0.448 0.448 0.448 -0.000 -0.000 0.000 3/13824 90.0 0.401 0.401 0.401 -0.000 -0.000 0.000 3/13824 100.0 0.364 0.364 0.364 -0.000 -0.000 0.000 3/13824 110.0 0.333 0.333 0.333 -0.000 -0.000 0.000 3/13824 120.0 0.308 0.308 0.308 -0.000 -0.000 0.000 3/13824 130.0 0.286 0.286 0.286 -0.000 -0.000 0.000 3/13824 140.0 0.267 0.267 0.267 -0.000 -0.000 0.000 3/13824 150.0 0.251 0.251 0.251 -0.000 -0.000 0.000 3/13824 160.0 0.236 0.236 0.236 -0.000 -0.000 0.000 3/13824 170.0 0.223 0.223 0.223 -0.000 -0.000 0.000 3/13824 180.0 0.212 0.212 0.212 -0.000 -0.000 0.000 3/13824 190.0 0.201 0.201 0.201 -0.000 -0.000 0.000 3/13824 200.0 0.192 0.192 0.192 -0.000 -0.000 0.000 3/13824 210.0 0.183 0.183 0.183 -0.000 -0.000 0.000 3/13824 220.0 0.175 0.175 0.175 -0.000 -0.000 0.000 3/13824 230.0 0.168 0.168 0.168 -0.000 -0.000 0.000 3/13824 240.0 0.161 0.161 0.161 -0.000 -0.000 0.000 3/13824 250.0 0.155 0.155 0.155 -0.000 -0.000 0.000 3/13824 260.0 0.149 0.149 0.149 -0.000 -0.000 0.000 3/13824 270.0 0.144 0.144 0.144 -0.000 -0.000 0.000 3/13824 280.0 0.139 0.139 0.139 -0.000 -0.000 0.000 3/13824 290.0 0.135 0.135 0.135 -0.000 -0.000 0.000 3/13824 300.0 0.130 0.130 0.130 -0.000 -0.000 0.000 3/13824 310.0 0.126 0.126 0.126 -0.000 -0.000 0.000 3/13824 320.0 0.122 0.122 0.122 -0.000 -0.000 0.000 3/13824 330.0 0.119 0.119 0.119 -0.000 -0.000 0.000 3/13824 340.0 0.115 0.115 0.115 -0.000 -0.000 0.000 3/13824 350.0 0.112 0.112 0.112 -0.000 -0.000 0.000 3/13824 360.0 0.109 0.109 0.109 -0.000 -0.000 0.000 3/13824 370.0 0.106 0.106 0.106 -0.000 -0.000 0.000 3/13824 380.0 0.104 0.104 0.104 -0.000 -0.000 0.000 3/13824 390.0 0.101 0.101 0.101 -0.000 -0.000 0.000 3/13824 400.0 0.099 0.099 0.099 -0.000 -0.000 0.000 3/13824 410.0 0.096 0.096 0.096 -0.000 -0.000 0.000 3/13824 420.0 0.094 0.094 0.094 -0.000 -0.000 0.000 3/13824 430.0 0.092 0.092 0.092 -0.000 -0.000 0.000 3/13824 440.0 0.090 0.090 0.090 -0.000 -0.000 0.000 3/13824 450.0 0.088 0.088 0.088 -0.000 -0.000 0.000 3/13824 460.0 0.086 0.086 0.086 -0.000 -0.000 0.000 3/13824 470.0 0.084 0.084 0.084 -0.000 -0.000 0.000 3/13824 480.0 0.083 0.083 0.083 -0.000 -0.000 0.000 3/13824 490.0 0.081 0.081 0.081 -0.000 -0.000 0.000 3/13824 500.0 0.079 0.079 0.079 -0.000 -0.000 0.000 3/13824 510.0 0.078 0.078 0.078 -0.000 -0.000 0.000 3/13824 520.0 0.076 0.076 0.076 -0.000 -0.000 0.000 3/13824 530.0 0.075 0.075 0.075 -0.000 -0.000 0.000 3/13824 540.0 0.074 0.074 0.074 -0.000 -0.000 0.000 3/13824 550.0 0.072 0.072 0.072 -0.000 -0.000 0.000 3/13824 560.0 0.071 0.071 0.071 -0.000 -0.000 0.000 3/13824 570.0 0.070 0.070 0.070 -0.000 -0.000 0.000 3/13824 580.0 0.069 0.069 0.069 -0.000 -0.000 0.000 3/13824 590.0 0.067 0.067 0.067 -0.000 -0.000 0.000 3/13824 600.0 0.066 0.066 0.066 -0.000 -0.000 0.000 3/13824 610.0 0.065 0.065 0.065 -0.000 -0.000 0.000 3/13824 620.0 0.064 0.064 0.064 -0.000 -0.000 0.000 3/13824 630.0 0.063 0.063 0.063 -0.000 -0.000 0.000 3/13824 640.0 0.062 0.062 0.062 -0.000 -0.000 0.000 3/13824 650.0 0.061 0.061 0.061 -0.000 -0.000 0.000 3/13824 660.0 0.060 0.060 0.060 -0.000 -0.000 0.000 3/13824 670.0 0.060 0.060 0.060 -0.000 -0.000 0.000 3/13824 680.0 0.059 0.059 0.059 -0.000 -0.000 0.000 3/13824 690.0 0.058 0.058 0.058 -0.000 -0.000 0.000 3/13824 700.0 0.057 0.057 0.057 -0.000 -0.000 0.000 3/13824 710.0 0.056 0.056 0.056 -0.000 -0.000 0.000 3/13824 720.0 0.055 0.055 0.055 -0.000 -0.000 0.000 3/13824 730.0 0.055 0.055 0.055 -0.000 -0.000 0.000 3/13824 740.0 0.054 0.054 0.054 -0.000 -0.000 0.000 3/13824 750.0 0.053 0.053 0.053 -0.000 -0.000 0.000 3/13824 760.0 0.053 0.053 0.053 -0.000 -0.000 0.000 3/13824 770.0 0.052 0.052 0.052 -0.000 -0.000 0.000 3/13824 780.0 0.051 0.051 0.051 -0.000 -0.000 0.000 3/13824 790.0 0.051 0.051 0.051 -0.000 -0.000 0.000 3/13824 800.0 0.050 0.050 0.050 -0.000 -0.000 0.000 3/13824 810.0 0.049 0.049 0.049 -0.000 -0.000 0.000 3/13824 820.0 0.049 0.049 0.049 -0.000 -0.000 0.000 3/13824 830.0 0.048 0.048 0.048 -0.000 -0.000 0.000 3/13824 840.0 0.048 0.048 0.048 -0.000 -0.000 0.000 3/13824 850.0 0.047 0.047 0.047 -0.000 -0.000 0.000 3/13824 860.0 0.047 0.047 0.047 -0.000 -0.000 0.000 3/13824 870.0 0.046 0.046 0.046 -0.000 -0.000 0.000 3/13824 880.0 0.046 0.046 0.046 -0.000 -0.000 0.000 3/13824 890.0 0.045 0.045 0.045 -0.000 -0.000 0.000 3/13824 900.0 0.045 0.045 0.045 -0.000 -0.000 0.000 3/13824 910.0 0.044 0.044 0.044 -0.000 -0.000 0.000 3/13824 920.0 0.044 0.044 0.044 -0.000 -0.000 0.000 3/13824 930.0 0.043 0.043 0.043 -0.000 -0.000 0.000 3/13824 940.0 0.043 0.043 0.043 -0.000 -0.000 0.000 3/13824 950.0 0.042 0.042 0.042 -0.000 -0.000 0.000 3/13824 960.0 0.042 0.042 0.042 -0.000 -0.000 0.000 3/13824 970.0 0.041 0.041 0.041 -0.000 -0.000 0.000 3/13824 980.0 0.041 0.041 0.041 -0.000 -0.000 0.000 3/13824 990.0 0.041 0.041 0.041 -0.000 -0.000 0.000 3/13824 1000.0 0.040 0.040 0.040 -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 05:18:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|