----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:36:48]------------------------- Compiled with OpenMP support (max 48 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 5.101004470000000 5.101004470000000 b 5.101004470000000 0.000000000000000 5.101004470000000 c 5.101004470000000 5.101004470000000 0.000000000000000 Atomic positions (fractional): *1 Cl 0.77345803797303 0.22654196202697 0.77345803797303 35.453 2 Cl 0.22654196202697 0.22654196202697 0.77345803797303 35.453 3 Cl 0.77345803797303 0.77345803797303 0.22654196202697 35.453 4 Cl 0.22654196202697 0.77345803797303 0.22654196202697 35.453 5 Cl 0.22654196202697 0.77345803797303 0.77345803797303 35.453 6 Cl 0.77345803797303 0.22654196202697 0.22654196202697 35.453 *7 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 *8 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 9 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.202008940000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.202008940000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.202008940000001 Atomic positions (fractional): *1 Cl 0.50000000000000 0.27345803797303 0.00000000000000 35.453 > 1 2 Cl 0.50000000000000 0.00000000000000 0.72654196202697 35.453 > 2 3 Cl 0.00000000000000 0.00000000000000 0.77345803797303 35.453 > 3 4 Cl 0.50000000000000 0.72654196202697 0.00000000000000 35.453 > 4 5 Cl 0.77345803797303 0.00000000000000 0.00000000000000 35.453 > 5 6 Cl 0.22654196202697 0.00000000000000 0.00000000000000 35.453 > 6 7 Cl 0.50000000000000 0.77345803797303 0.50000000000000 35.453 > 1 8 Cl 0.50000000000000 0.50000000000000 0.22654196202697 35.453 > 2 9 Cl 0.00000000000000 0.50000000000000 0.27345803797303 35.453 > 3 10 Cl 0.50000000000000 0.22654196202697 0.50000000000000 35.453 > 4 11 Cl 0.77345803797303 0.50000000000000 0.50000000000000 35.453 > 5 12 Cl 0.22654196202697 0.50000000000000 0.50000000000000 35.453 > 6 13 Cl 0.00000000000000 0.27345803797303 0.50000000000000 35.453 > 1 14 Cl 0.00000000000000 0.00000000000000 0.22654196202697 35.453 > 2 15 Cl 0.50000000000000 0.00000000000000 0.27345803797303 35.453 > 3 16 Cl 0.00000000000000 0.72654196202697 0.50000000000000 35.453 > 4 17 Cl 0.27345803797303 0.00000000000000 0.50000000000000 35.453 > 5 18 Cl 0.72654196202697 0.00000000000000 0.50000000000000 35.453 > 6 19 Cl 0.00000000000000 0.77345803797303 0.00000000000000 35.453 > 1 20 Cl 0.00000000000000 0.50000000000000 0.72654196202697 35.453 > 2 21 Cl 0.50000000000000 0.50000000000000 0.77345803797303 35.453 > 3 22 Cl 0.00000000000000 0.22654196202697 0.00000000000000 35.453 > 4 23 Cl 0.27345803797303 0.50000000000000 0.00000000000000 35.453 > 5 24 Cl 0.72654196202697 0.50000000000000 0.00000000000000 35.453 > 6 *25 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 7 26 Ge 0.00000000000000 0.50000000000000 0.50000000000000 72.640 > 7 27 Ge 0.50000000000000 0.00000000000000 0.50000000000000 72.640 > 7 28 Ge 0.50000000000000 0.50000000000000 0.00000000000000 72.640 > 7 *29 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 8 30 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 9 31 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 8 32 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 9 33 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 8 34 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 9 35 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 8 36 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 9 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.202008940000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.202008940000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.202008940000001 Atomic positions (fractional): *1 Cl 0.50000000000000 0.27345803797303 0.00000000000000 35.453 > 1 2 Cl 0.50000000000000 0.00000000000000 0.72654196202697 35.453 > 2 3 Cl 0.00000000000000 0.00000000000000 0.77345803797303 35.453 > 3 4 Cl 0.50000000000000 0.72654196202697 0.00000000000000 35.453 > 4 5 Cl 0.77345803797303 0.00000000000000 0.00000000000000 35.453 > 5 6 Cl 0.22654196202697 0.00000000000000 0.00000000000000 35.453 > 6 7 Cl 0.50000000000000 0.77345803797303 0.50000000000000 35.453 > 1 8 Cl 0.50000000000000 0.50000000000000 0.22654196202697 35.453 > 2 9 Cl 0.00000000000000 0.50000000000000 0.27345803797303 35.453 > 3 10 Cl 0.50000000000000 0.22654196202697 0.50000000000000 35.453 > 4 11 Cl 0.77345803797303 0.50000000000000 0.50000000000000 35.453 > 5 12 Cl 0.22654196202697 0.50000000000000 0.50000000000000 35.453 > 6 13 Cl 0.00000000000000 0.27345803797303 0.50000000000000 35.453 > 1 14 Cl 0.00000000000000 0.00000000000000 0.22654196202697 35.453 > 2 15 Cl 0.50000000000000 0.00000000000000 0.27345803797303 35.453 > 3 16 Cl 0.00000000000000 0.72654196202697 0.50000000000000 35.453 > 4 17 Cl 0.27345803797303 0.00000000000000 0.50000000000000 35.453 > 5 18 Cl 0.72654196202697 0.00000000000000 0.50000000000000 35.453 > 6 19 Cl 0.00000000000000 0.77345803797303 0.00000000000000 35.453 > 1 20 Cl 0.00000000000000 0.50000000000000 0.72654196202697 35.453 > 2 21 Cl 0.50000000000000 0.50000000000000 0.77345803797303 35.453 > 3 22 Cl 0.00000000000000 0.22654196202697 0.00000000000000 35.453 > 4 23 Cl 0.27345803797303 0.50000000000000 0.00000000000000 35.453 > 5 24 Cl 0.72654196202697 0.50000000000000 0.00000000000000 35.453 > 6 *25 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 7 26 Ge 0.00000000000000 0.50000000000000 0.50000000000000 72.640 > 7 27 Ge 0.50000000000000 0.00000000000000 0.50000000000000 72.640 > 7 28 Ge 0.50000000000000 0.50000000000000 0.00000000000000 72.640 > 7 *29 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 8 30 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 9 31 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 8 32 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 9 33 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 8 34 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 9 35 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 8 36 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 9 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9989545 0.0000000 0.0000000 0.0000000 2.9989545 0.0000000 0.0000000 0.0000000 2.9989545 -------------------------- Born effective charges -------------------------- 1 Cl -0.7519072 0.0000000 0.0000000 0.0000000 -1.4819509 0.0000000 0.0000000 0.0000000 -0.7519072 2 Cl -0.7519072 0.0000000 0.0000000 0.0000000 -0.7519072 0.0000000 0.0000000 0.0000000 -1.4819509 3 Cl -0.7519072 0.0000000 0.0000000 0.0000000 -0.7519072 0.0000000 0.0000000 0.0000000 -1.4819509 4 Cl -0.7519072 0.0000000 0.0000000 0.0000000 -1.4819509 0.0000000 0.0000000 0.0000000 -0.7519072 5 Cl -1.4819509 0.0000000 0.0000000 0.0000000 -0.7519072 0.0000000 0.0000000 0.0000000 -0.7519072 6 Cl -1.4819509 0.0000000 0.0000000 0.0000000 -0.7519072 0.0000000 0.0000000 0.0000000 -0.7519072 7 Ge 3.2848011 0.0000000 0.0000000 0.0000000 3.2848011 0.0000000 0.0000000 0.0000000 3.2848011 8 Cs 1.3433649 0.0000000 0.0000000 0.0000000 1.3433649 0.0000000 0.0000000 0.0000000 1.3433649 9 Cs 1.3433649 0.0000000 0.0000000 0.0000000 1.3433649 0.0000000 0.0000000 0.0000000 1.3433649 ---------------------------------------------------------------------------- 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): 0.001 Solver_block: 80 / 80 - Time: 0.004 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.005 --------------------------------- 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 06:36:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:36:50]------------------------- Compiled with OpenMP support (max 48 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 5.101004470000000 5.101004470000000 b 5.101004470000000 0.000000000000000 5.101004470000000 c 5.101004470000000 5.101004470000000 0.000000000000000 Atomic positions (fractional): 1 Cl 0.77345803797303 0.22654196202697 0.77345803797303 35.453 2 Cl 0.22654196202697 0.22654196202697 0.77345803797303 35.453 3 Cl 0.77345803797303 0.77345803797303 0.22654196202697 35.453 4 Cl 0.22654196202697 0.77345803797303 0.22654196202697 35.453 5 Cl 0.22654196202697 0.77345803797303 0.77345803797303 35.453 6 Cl 0.77345803797303 0.22654196202697 0.22654196202697 35.453 7 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 8 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 9 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.202008940000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.202008940000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.202008940000001 Atomic positions (fractional): 1 Cl 0.50000000000000 0.27345803797303 0.00000000000000 35.453 > 1 2 Cl 0.50000000000000 0.00000000000000 0.72654196202697 35.453 > 2 3 Cl 0.00000000000000 0.00000000000000 0.77345803797303 35.453 > 3 4 Cl 0.50000000000000 0.72654196202697 0.00000000000000 35.453 > 4 5 Cl 0.77345803797303 0.00000000000000 0.00000000000000 35.453 > 5 6 Cl 0.22654196202697 0.00000000000000 0.00000000000000 35.453 > 6 7 Cl 0.50000000000000 0.77345803797303 0.50000000000000 35.453 > 1 8 Cl 0.50000000000000 0.50000000000000 0.22654196202697 35.453 > 2 9 Cl 0.00000000000000 0.50000000000000 0.27345803797303 35.453 > 3 10 Cl 0.50000000000000 0.22654196202697 0.50000000000000 35.453 > 4 11 Cl 0.77345803797303 0.50000000000000 0.50000000000000 35.453 > 5 12 Cl 0.22654196202697 0.50000000000000 0.50000000000000 35.453 > 6 13 Cl 0.00000000000000 0.27345803797303 0.50000000000000 35.453 > 1 14 Cl 0.00000000000000 0.00000000000000 0.22654196202697 35.453 > 2 15 Cl 0.50000000000000 0.00000000000000 0.27345803797303 35.453 > 3 16 Cl 0.00000000000000 0.72654196202697 0.50000000000000 35.453 > 4 17 Cl 0.27345803797303 0.00000000000000 0.50000000000000 35.453 > 5 18 Cl 0.72654196202697 0.00000000000000 0.50000000000000 35.453 > 6 19 Cl 0.00000000000000 0.77345803797303 0.00000000000000 35.453 > 1 20 Cl 0.00000000000000 0.50000000000000 0.72654196202697 35.453 > 2 21 Cl 0.50000000000000 0.50000000000000 0.77345803797303 35.453 > 3 22 Cl 0.00000000000000 0.22654196202697 0.00000000000000 35.453 > 4 23 Cl 0.27345803797303 0.50000000000000 0.00000000000000 35.453 > 5 24 Cl 0.72654196202697 0.50000000000000 0.00000000000000 35.453 > 6 25 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 25 26 Ge 0.00000000000000 0.50000000000000 0.50000000000000 72.640 > 25 27 Ge 0.50000000000000 0.00000000000000 0.50000000000000 72.640 > 25 28 Ge 0.50000000000000 0.50000000000000 0.00000000000000 72.640 > 25 29 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 29 30 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 30 31 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 29 32 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 30 33 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 29 34 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 30 35 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 29 36 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9989545 0.0000000 0.0000000 0.0000000 2.9989545 0.0000000 0.0000000 0.0000000 2.9989545 -------------------------- Born effective charges -------------------------- 1 Cl -0.7519072 0.0000000 0.0000000 0.0000000 -1.4819509 0.0000000 0.0000000 0.0000000 -0.7519072 2 Cl -0.7519072 0.0000000 0.0000000 0.0000000 -0.7519072 0.0000000 0.0000000 0.0000000 -1.4819509 3 Cl -0.7519072 0.0000000 0.0000000 0.0000000 -0.7519072 0.0000000 0.0000000 0.0000000 -1.4819509 4 Cl -0.7519072 0.0000000 0.0000000 0.0000000 -1.4819509 0.0000000 0.0000000 0.0000000 -0.7519072 5 Cl -1.4819509 0.0000000 0.0000000 0.0000000 -0.7519072 0.0000000 0.0000000 0.0000000 -0.7519072 6 Cl -1.4819509 0.0000000 0.0000000 0.0000000 -0.7519072 0.0000000 0.0000000 0.0000000 -0.7519072 7 Ge 3.2848011 0.0000000 0.0000000 0.0000000 3.2848011 0.0000000 0.0000000 0.0000000 3.2848011 8 Cs 1.3433649 0.0000000 0.0000000 0.0000000 1.3433649 0.0000000 0.0000000 0.0000000 1.3433649 9 Cs 1.3433649 0.0000000 0.0000000 0.0000000 1.3433649 0.0000000 0.0000000 0.0000000 1.3433649 ---------------------------------------------------------------------------- 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[ 29, 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: -0.00000165 (xzy) -0.00000165 (xzy) -0.00000165 (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 06:36:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:36:52]------------------------- Compiled with OpenMP support (max 48 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 5.101004470000000 5.101004470000000 b 5.101004470000000 0.000000000000000 5.101004470000000 c 5.101004470000000 5.101004470000000 0.000000000000000 Atomic positions (fractional): 1 Cl 0.77345803797303 0.22654196202697 0.77345803797303 35.453 2 Cl 0.22654196202697 0.22654196202697 0.77345803797303 35.453 3 Cl 0.77345803797303 0.77345803797303 0.22654196202697 35.453 4 Cl 0.22654196202697 0.77345803797303 0.22654196202697 35.453 5 Cl 0.22654196202697 0.77345803797303 0.77345803797303 35.453 6 Cl 0.77345803797303 0.22654196202697 0.22654196202697 35.453 7 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 8 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 9 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.202008940000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.202008940000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.202008940000001 Atomic positions (fractional): 1 Cl 0.50000000000000 0.27345803797303 0.00000000000000 35.453 > 1 2 Cl 0.50000000000000 0.00000000000000 0.72654196202697 35.453 > 2 3 Cl 0.00000000000000 0.00000000000000 0.77345803797303 35.453 > 3 4 Cl 0.50000000000000 0.72654196202697 0.00000000000000 35.453 > 4 5 Cl 0.77345803797303 0.00000000000000 0.00000000000000 35.453 > 5 6 Cl 0.22654196202697 0.00000000000000 0.00000000000000 35.453 > 6 7 Cl 0.50000000000000 0.77345803797303 0.50000000000000 35.453 > 1 8 Cl 0.50000000000000 0.50000000000000 0.22654196202697 35.453 > 2 9 Cl 0.00000000000000 0.50000000000000 0.27345803797303 35.453 > 3 10 Cl 0.50000000000000 0.22654196202697 0.50000000000000 35.453 > 4 11 Cl 0.77345803797303 0.50000000000000 0.50000000000000 35.453 > 5 12 Cl 0.22654196202697 0.50000000000000 0.50000000000000 35.453 > 6 13 Cl 0.00000000000000 0.27345803797303 0.50000000000000 35.453 > 1 14 Cl 0.00000000000000 0.00000000000000 0.22654196202697 35.453 > 2 15 Cl 0.50000000000000 0.00000000000000 0.27345803797303 35.453 > 3 16 Cl 0.00000000000000 0.72654196202697 0.50000000000000 35.453 > 4 17 Cl 0.27345803797303 0.00000000000000 0.50000000000000 35.453 > 5 18 Cl 0.72654196202697 0.00000000000000 0.50000000000000 35.453 > 6 19 Cl 0.00000000000000 0.77345803797303 0.00000000000000 35.453 > 1 20 Cl 0.00000000000000 0.50000000000000 0.72654196202697 35.453 > 2 21 Cl 0.50000000000000 0.50000000000000 0.77345803797303 35.453 > 3 22 Cl 0.00000000000000 0.22654196202697 0.00000000000000 35.453 > 4 23 Cl 0.27345803797303 0.50000000000000 0.00000000000000 35.453 > 5 24 Cl 0.72654196202697 0.50000000000000 0.00000000000000 35.453 > 6 25 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 25 26 Ge 0.00000000000000 0.50000000000000 0.50000000000000 72.640 > 25 27 Ge 0.50000000000000 0.00000000000000 0.50000000000000 72.640 > 25 28 Ge 0.50000000000000 0.50000000000000 0.00000000000000 72.640 > 25 29 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 29 30 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 30 31 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 29 32 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 30 33 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 29 34 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 30 35 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 29 36 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.9989545 0.0000000 0.0000000 0.0000000 2.9989545 0.0000000 0.0000000 0.0000000 2.9989545 -------------------------- Born effective charges -------------------------- 1 Cl -0.7519072 0.0000000 0.0000000 0.0000000 -1.4819509 0.0000000 0.0000000 0.0000000 -0.7519072 2 Cl -0.7519072 0.0000000 0.0000000 0.0000000 -0.7519072 0.0000000 0.0000000 0.0000000 -1.4819509 3 Cl -0.7519072 0.0000000 0.0000000 0.0000000 -0.7519072 0.0000000 0.0000000 0.0000000 -1.4819509 4 Cl -0.7519072 0.0000000 0.0000000 0.0000000 -1.4819509 0.0000000 0.0000000 0.0000000 -0.7519072 5 Cl -1.4819509 0.0000000 0.0000000 0.0000000 -0.7519072 0.0000000 0.0000000 0.0000000 -0.7519072 6 Cl -1.4819509 0.0000000 0.0000000 0.0000000 -0.7519072 0.0000000 0.0000000 0.0000000 -0.7519072 7 Ge 3.2848011 0.0000000 0.0000000 0.0000000 3.2848011 0.0000000 0.0000000 0.0000000 3.2848011 8 Cs 1.3433649 0.0000000 0.0000000 0.0000000 1.3433649 0.0000000 0.0000000 0.0000000 1.3433649 9 Cs 1.3433649 0.0000000 0.0000000 0.0000000 1.3433649 0.0000000 0.0000000 0.0000000 1.3433649 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000165 (xzy) -0.00000165 (xzy) -0.00000165 (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: 0.65, Number of G-points: 307, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/29) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 29 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.481 ( 0.000 0.000 0.000) 0.000 1.481 ( 0.000 0.000 0.000) 0.000 1.481 ( 0.000 0.000 0.000) 0.000 1.921 ( 0.000 0.000 0.000) 0.000 1.921 ( 0.000 0.000 0.000) 0.000 1.921 ( 0.000 0.000 0.000) 0.000 1.953 ( 0.000 0.000 0.000) 0.000 1.953 ( 0.000 0.000 0.000) 0.000 1.953 ( 0.000 0.000 0.000) 0.000 3.944 ( 0.000 0.000 0.000) 0.000 3.944 ( 0.000 0.000 0.000) 0.000 3.944 ( 0.000 0.000 0.000) 0.000 5.517 ( 0.000 0.000 0.000) 0.000 5.517 ( 0.000 0.000 0.000) 0.000 5.517 ( 0.000 0.000 0.000) 0.000 5.932 ( 0.000 0.000 0.000) 0.000 5.932 ( 0.000 0.000 0.000) 0.000 5.932 ( 0.000 0.000 0.000) 0.000 6.391 ( 0.000 0.000 0.000) 0.000 6.391 ( 0.000 0.000 0.000) 0.000 8.760 ( 0.000 0.000 0.000) 0.000 8.760 ( 0.000 0.000 0.000) 0.000 8.760 ( 0.000 0.000 0.000) 0.000 8.832 ( 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: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.300 ( -7.939 7.939 7.939) 13.750 0.300 ( -7.939 7.939 7.939) 13.750 0.480 ( -12.915 12.915 12.915) 22.370 1.475 ( 0.399 -0.399 -0.399) 0.690 1.475 ( 0.399 -0.399 -0.399) 0.690 1.495 ( -0.709 0.709 0.709) 1.229 1.900 ( 0.292 -0.292 -0.292) 0.505 1.900 ( 0.292 -0.292 -0.292) 0.505 1.945 ( -1.207 1.207 1.207) 2.090 2.004 ( -1.873 1.873 1.873) 3.245 2.004 ( -1.873 1.873 1.873) 3.245 2.353 ( 1.925 -1.925 -1.925) 3.334 3.944 ( 0.004 -0.004 -0.004) 0.007 3.951 ( -0.390 0.390 0.390) 0.675 3.951 ( -0.390 0.390 0.390) 0.675 5.515 ( 0.101 -0.101 -0.101) 0.174 5.515 ( 0.101 -0.101 -0.101) 0.174 5.529 ( -0.658 0.658 0.658) 1.140 5.914 ( 0.901 -0.901 -0.901) 1.561 5.914 ( 0.901 -0.901 -0.901) 1.561 6.166 ( 0.301 -0.301 -0.301) 0.521 6.411 ( -1.055 1.055 1.055) 1.828 6.411 ( -1.055 1.055 1.055) 1.828 8.749 ( 0.572 -0.572 -0.572) 0.991 8.749 ( 0.572 -0.572 -0.572) 0.991 8.829 ( 0.175 -0.175 -0.175) 0.302 9.586 ( 0.664 -0.664 -0.664) 1.151 ======================= Grid point 2 (3/29) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( -6.911 6.911 6.911) 11.971 0.575 ( -6.911 6.911 6.911) 11.971 0.943 ( -12.135 12.135 12.135) 21.018 1.443 ( 1.385 -1.385 -1.385) 2.399 1.443 ( 1.385 -1.385 -1.385) 2.399 1.526 ( -0.931 0.931 0.931) 1.612 1.910 ( -0.761 0.761 0.761) 1.318 1.910 ( -0.761 0.761 0.761) 1.318 2.001 ( -1.675 1.675 1.675) 2.902 2.072 ( -1.761 1.761 1.761) 3.050 2.072 ( -1.761 1.761 1.761) 3.050 2.243 ( 4.148 -4.148 -4.148) 7.185 3.943 ( 0.014 -0.014 -0.014) 0.024 3.969 ( -0.543 0.543 0.543) 0.940 3.969 ( -0.543 0.543 0.543) 0.940 5.510 ( 0.169 -0.169 -0.169) 0.292 5.510 ( 0.169 -0.169 -0.169) 0.292 5.564 ( -1.149 1.149 1.149) 1.991 5.873 ( 1.217 -1.217 -1.217) 2.108 5.873 ( 1.217 -1.217 -1.217) 2.108 6.149 ( 0.621 -0.621 -0.621) 1.075 6.460 ( -1.453 1.453 1.453) 2.517 6.460 ( -1.453 1.453 1.453) 2.517 8.722 ( 0.818 -0.818 -0.818) 1.417 8.722 ( 0.818 -0.818 -0.818) 1.417 8.820 ( 0.280 -0.280 -0.280) 0.485 9.556 ( 0.886 -0.886 -0.886) 1.534 ======================= Grid point 3 (4/29) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( -4.763 4.763 4.763) 8.250 0.795 ( -4.763 4.763 4.763) 8.250 1.359 ( -10.023 10.023 10.023) 17.361 1.379 ( 1.908 -1.908 -1.908) 3.306 1.379 ( 1.908 -1.908 -1.908) 3.306 1.562 ( -1.307 1.307 1.307) 2.264 1.943 ( -0.831 0.831 0.831) 1.439 1.943 ( -0.831 0.831 0.831) 1.439 2.046 ( 6.534 -6.534 -6.534) 11.317 2.056 ( -1.165 1.165 1.165) 2.017 2.126 ( -1.059 1.059 1.059) 1.834 2.126 ( -1.059 1.059 1.059) 1.834 3.943 ( 0.016 -0.016 -0.016) 0.027 3.987 ( -0.376 0.376 0.376) 0.652 3.987 ( -0.376 0.376 0.376) 0.652 5.504 ( 0.134 -0.134 -0.134) 0.233 5.504 ( 0.134 -0.134 -0.134) 0.233 5.606 ( -1.028 1.028 1.028) 1.781 5.833 ( 0.842 -0.842 -0.842) 1.458 5.833 ( 0.842 -0.842 -0.842) 1.458 6.124 ( 0.640 -0.640 -0.640) 1.109 6.508 ( -1.019 1.019 1.019) 1.765 6.508 ( -1.019 1.019 1.019) 1.765 8.695 ( 0.586 -0.586 -0.586) 1.015 8.695 ( 0.586 -0.586 -0.586) 1.015 8.810 ( 0.218 -0.218 -0.218) 0.378 9.527 ( 0.589 -0.589 -0.589) 1.020 ======================= Grid point 4 (5/29) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( -0.000 0.000 0.000) 0.000 0.892 ( -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 1.531 ( -0.000 0.000 0.000) 0.000 1.726 ( -0.000 0.000 0.000) 0.000 1.800 ( 0.000 -0.000 -0.000) 0.000 1.960 ( -0.000 0.000 0.000) 0.000 1.960 ( -0.000 0.000 0.000) 0.000 2.078 ( -0.000 0.000 0.000) 0.000 2.146 ( -0.000 0.000 0.000) 0.000 2.146 ( -0.000 0.000 0.000) 0.000 3.942 ( -0.000 0.000 0.000) 0.000 3.994 ( -0.000 0.000 0.000) 0.000 3.994 ( -0.000 0.000 0.000) 0.000 5.502 ( -0.000 0.000 0.000) 0.000 5.502 ( -0.000 0.000 0.000) 0.000 5.628 ( -0.000 0.000 0.000) 0.000 5.817 ( -0.000 0.000 0.000) 0.000 5.817 ( -0.000 0.000 0.000) 0.000 6.111 ( -0.000 0.000 0.000) 0.000 6.528 ( -0.000 0.000 0.000) 0.000 6.528 ( -0.000 0.000 0.000) 0.000 8.684 ( -0.000 0.000 0.000) 0.000 8.684 ( -0.000 0.000 0.000) 0.000 8.806 ( -0.000 0.000 0.000) 0.000 9.516 ( -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: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.324 ( -0.000 0.000 13.144) 13.144 0.324 ( -0.000 0.000 13.144) 13.144 0.578 ( -0.000 0.000 22.789) 22.789 1.474 ( 0.000 -0.000 -0.590) 0.590 1.484 ( -0.000 0.000 0.033) 0.033 1.484 ( -0.000 0.000 0.033) 0.033 1.890 ( 0.000 -0.000 -1.331) 1.331 1.890 ( 0.000 -0.000 -1.331) 1.331 1.933 ( -0.000 0.000 0.905) 0.905 2.016 ( -0.000 0.000 3.846) 3.846 2.016 ( -0.000 0.000 3.846) 3.846 2.358 ( 0.000 -0.000 -2.495) 2.495 3.948 ( -0.000 0.000 0.376) 0.376 3.948 ( -0.000 0.000 0.376) 0.376 3.955 ( -0.000 0.000 0.881) 0.881 5.512 ( 0.000 -0.000 -0.414) 0.414 5.512 ( 0.000 -0.000 -0.414) 0.414 5.529 ( -0.000 0.000 0.926) 0.926 5.924 ( 0.000 -0.000 -0.597) 0.597 5.924 ( 0.000 -0.000 -0.597) 0.597 6.154 ( 0.000 -0.000 -1.279) 1.279 6.390 ( 0.000 -0.000 -0.098) 0.098 6.480 ( -0.000 0.000 7.015) 7.015 8.761 ( -0.000 0.000 0.038) 0.038 8.761 ( -0.000 0.000 0.038) 0.038 8.828 ( 0.000 -0.000 -0.312) 0.312 9.527 ( 0.000 -0.000 -5.726) 5.726 ======================= Grid point 11 (7/29) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.536 ( -3.928 3.928 11.106) 12.417 0.567 ( -5.291 5.291 11.774) 13.951 0.907 ( -5.119 5.119 18.755) 20.104 1.453 ( 0.920 -0.920 -1.145) 1.733 1.466 ( 1.130 -1.130 -0.915) 1.842 1.502 ( -1.461 1.461 -0.247) 2.081 1.885 ( -0.700 0.700 -0.978) 1.391 1.888 ( -0.961 0.961 -0.819) 1.587 1.971 ( -1.840 1.840 1.210) 2.869 2.071 ( -0.313 0.313 3.913) 3.938 2.082 ( -1.066 1.066 3.517) 3.827 2.284 ( 2.757 -2.757 -3.703) 5.377 3.950 ( 0.233 -0.233 0.508) 0.606 3.960 ( -0.425 0.425 0.504) 0.784 3.972 ( -0.307 0.307 1.052) 1.138 5.506 ( 0.006 -0.006 -0.588) 0.588 5.514 ( -0.333 0.333 -0.452) 0.653 5.544 ( -0.452 0.452 0.879) 1.087 5.894 ( 1.495 -1.495 -0.296) 2.135 5.902 ( 1.074 -1.074 -0.633) 1.646 6.138 ( -0.102 0.102 -1.748) 1.754 6.409 ( -1.601 1.601 -0.136) 2.268 6.554 ( 1.891 -1.891 8.891) 9.284 8.741 ( 1.321 -1.321 0.284) 1.889 8.750 ( 0.873 -0.873 0.061) 1.236 8.822 ( 0.160 -0.160 -0.360) 0.426 9.478 ( -2.252 2.252 -7.542) 8.187 ======================= Grid point 12 (8/29) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( -3.932 3.932 8.579) 10.223 0.820 ( -3.359 3.359 11.089) 12.064 1.254 ( -6.595 6.595 10.653) 14.160 1.408 ( 1.985 -1.985 -1.903) 3.392 1.410 ( 0.569 -0.569 0.367) 0.884 1.542 ( -1.606 1.606 0.318) 2.293 1.894 ( -1.195 1.195 -1.963) 2.590 1.906 ( -1.512 1.512 -1.820) 2.808 2.045 ( -2.219 2.219 2.240) 3.856 2.095 ( 3.087 -3.087 -4.161) 6.032 2.118 ( -0.042 0.042 2.890) 2.890 2.176 ( 1.737 -1.737 1.622) 2.944 3.950 ( 0.284 -0.284 0.561) 0.690 3.978 ( -0.525 0.525 0.500) 0.895 3.991 ( -0.168 0.168 0.785) 0.820 5.499 ( -0.074 0.074 -0.561) 0.570 5.513 ( 0.148 -0.148 -0.034) 0.212 5.571 ( -1.272 1.272 -0.283) 1.822 5.861 ( 1.344 -1.344 1.036) 2.164 5.862 ( 1.440 -1.440 -0.456) 2.087 6.114 ( 0.062 -0.062 -2.087) 2.089 6.457 ( -2.260 2.260 -0.119) 3.198 6.602 ( 2.837 -2.837 8.084) 9.025 8.717 ( 1.190 -1.190 1.229) 2.083 8.723 ( 1.260 -1.260 0.065) 1.782 8.813 ( 0.214 -0.214 -0.262) 0.400 9.446 ( -2.754 2.754 -7.706) 8.634 ======================= Grid point 13 (9/29) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( -0.937 0.937 5.120) 5.289 0.974 ( 1.502 -1.502 8.417) 8.681 1.301 ( -0.102 0.102 -2.874) 2.877 1.342 ( 1.095 -1.095 -1.230) 1.978 1.569 ( 0.145 -0.145 3.416) 3.422 1.639 ( -8.106 8.106 6.735) 13.296 1.826 ( 4.322 -4.322 -8.639) 10.582 1.911 ( -1.435 1.435 -3.187) 3.778 1.952 ( 0.952 -0.952 -1.481) 2.002 2.110 ( 0.175 -0.175 2.711) 2.723 2.145 ( -0.466 0.466 1.237) 1.402 2.178 ( 1.290 -1.290 1.659) 2.466 3.950 ( 0.299 -0.299 0.585) 0.722 3.994 ( -0.245 0.245 0.386) 0.519 3.997 ( 0.134 -0.134 0.158) 0.247 5.497 ( -0.204 0.204 -0.308) 0.421 5.509 ( 0.261 -0.261 0.272) 0.458 5.591 ( -1.230 1.230 -1.703) 2.435 5.827 ( 0.929 -0.929 -0.230) 1.333 5.856 ( 1.066 -1.066 2.784) 3.166 6.092 ( -0.460 0.460 -1.870) 1.980 6.506 ( -1.633 1.633 -0.037) 2.310 6.607 ( 3.535 -3.535 5.446) 7.392 8.696 ( 0.920 -0.920 0.048) 1.302 8.716 ( 0.981 -0.981 2.842) 3.163 8.807 ( 0.088 -0.088 -0.055) 0.136 9.429 ( -3.304 3.304 -7.013) 8.427 ======================= Grid point 14 (10/29) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( 4.656 -4.656 0.278) 6.590 0.922 ( 7.207 -7.207 2.044) 10.395 1.321 ( -2.000 2.000 -0.299) 2.844 1.352 ( -1.641 1.641 1.234) 2.629 1.518 ( 8.721 -8.721 -5.927) 13.683 1.583 ( 1.392 -1.392 -0.811) 2.129 1.892 ( -4.426 4.426 0.125) 6.260 1.900 ( -1.033 1.033 -3.304) 3.612 1.982 ( -4.089 4.089 3.266) 6.641 2.095 ( 2.068 -2.068 0.473) 2.962 2.144 ( 2.098 -2.098 -0.180) 2.973 2.168 ( 0.536 -0.536 1.420) 1.610 3.950 ( 0.284 -0.284 0.566) 0.694 3.988 ( 0.388 -0.388 -0.465) 0.720 3.997 ( 0.264 -0.264 0.198) 0.423 5.501 ( -0.278 0.278 -0.025) 0.394 5.509 ( 0.164 -0.164 0.609) 0.651 5.586 ( -0.451 0.451 -2.451) 2.533 5.817 ( -0.222 0.222 -0.024) 0.314 5.871 ( 0.769 -0.769 3.301) 3.475 6.097 ( -1.328 1.328 -1.020) 2.137 6.528 ( -0.063 0.063 0.038) 0.096 6.565 ( 3.680 -3.680 2.476) 5.763 8.684 ( 0.032 -0.032 0.021) 0.050 8.735 ( 0.888 -0.888 3.823) 4.024 8.808 ( -0.141 0.141 0.113) 0.230 9.438 ( -3.755 3.755 -5.511) 7.654 ======================= Grid point 15 (11/29) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( 9.263 -9.263 -0.804) 13.125 0.727 ( 7.890 -7.890 -1.417) 11.247 1.133 ( 11.738 -11.738 -6.132) 17.697 1.416 ( -1.824 1.824 1.040) 2.781 1.425 ( -1.911 1.911 0.890) 2.845 1.547 ( 1.693 -1.693 -0.094) 2.396 1.888 ( -0.637 0.637 -1.805) 2.017 1.911 ( -0.166 0.166 -1.413) 1.433 2.036 ( 2.454 -2.454 -0.506) 3.508 2.079 ( 2.075 -2.075 -0.993) 3.098 2.144 ( 2.424 -2.424 0.713) 3.502 2.171 ( -5.543 5.543 2.716) 8.296 3.950 ( 0.253 -0.253 0.503) 0.618 3.970 ( 0.465 -0.465 -0.714) 0.971 3.986 ( 0.704 -0.704 0.024) 0.996 5.508 ( -0.247 0.247 0.087) 0.360 5.515 ( 0.127 -0.127 0.945) 0.962 5.558 ( 0.268 -0.268 -2.155) 2.188 5.837 ( -1.340 1.340 0.086) 1.898 5.897 ( 0.061 -0.061 2.372) 2.373 6.124 ( -1.393 1.393 -0.398) 2.010 6.498 ( 3.091 -3.091 0.582) 4.410 6.510 ( 1.533 -1.533 0.051) 2.169 8.695 ( -0.866 0.866 0.002) 1.224 8.759 ( 0.709 -0.709 2.880) 3.049 8.815 ( -0.307 0.307 0.125) 0.452 9.477 ( -3.597 3.597 -3.090) 5.952 ======================= Grid point 16 (12/29) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.471 ( 9.938 -9.938 -0.000) 14.055 0.499 ( 9.554 -9.554 -0.000) 13.511 0.767 ( 14.355 -14.355 -0.000) 20.301 1.457 ( -1.068 1.068 0.000) 1.510 1.472 ( -1.063 1.063 0.000) 1.503 1.506 ( 1.219 -1.219 -0.000) 1.723 1.891 ( -0.482 0.482 0.000) 0.681 1.896 ( 0.323 -0.323 -0.000) 0.457 1.975 ( 2.069 -2.069 -0.000) 2.926 2.024 ( 1.672 -1.672 -0.000) 2.364 2.075 ( 3.301 -3.301 -0.000) 4.668 2.301 ( -3.659 3.659 0.000) 5.174 3.949 ( 0.198 -0.198 -0.000) 0.280 3.953 ( 0.366 -0.366 -0.000) 0.518 3.967 ( 0.800 -0.800 -0.000) 1.132 5.514 ( -0.148 0.148 0.000) 0.210 5.521 ( 0.158 -0.158 -0.000) 0.224 5.532 ( 0.441 -0.441 -0.000) 0.623 5.878 ( -1.753 1.753 0.000) 2.480 5.918 ( -0.389 0.389 0.000) 0.550 6.150 ( -0.903 0.903 0.000) 1.278 6.438 ( 2.001 -2.001 -0.000) 2.829 6.462 ( 2.229 -2.229 -0.000) 3.153 8.722 ( -1.230 1.230 0.000) 1.739 8.765 ( 0.321 -0.321 -0.000) 0.454 8.824 ( -0.302 0.302 0.000) 0.427 9.535 ( -2.600 2.600 0.000) 3.678 ======================= Grid point 19 (13/29) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( -0.000 0.000 12.581) 12.581 0.641 ( -0.000 0.000 12.581) 12.581 1.100 ( -0.000 0.000 19.575) 19.575 1.452 ( 0.000 -0.000 -1.106) 1.106 1.465 ( 0.000 -0.000 -2.015) 2.015 1.465 ( 0.000 -0.000 -2.015) 2.015 1.865 ( 0.000 -0.000 -0.643) 0.643 1.865 ( 0.000 -0.000 -0.643) 0.643 1.961 ( -0.000 0.000 1.262) 1.262 2.122 ( -0.000 0.000 4.407) 4.407 2.122 ( -0.000 0.000 4.407) 4.407 2.264 ( 0.000 -0.000 -5.153) 5.153 3.962 ( -0.000 0.000 0.678) 0.678 3.962 ( -0.000 0.000 0.678) 0.678 3.982 ( -0.000 0.000 1.234) 1.234 5.497 ( 0.000 -0.000 -0.798) 0.798 5.497 ( 0.000 -0.000 -0.798) 0.798 5.559 ( -0.000 0.000 1.374) 1.374 5.907 ( 0.000 -0.000 -0.686) 0.686 5.907 ( 0.000 -0.000 -0.686) 0.686 6.113 ( 0.000 -0.000 -1.969) 1.969 6.386 ( 0.000 -0.000 -0.139) 0.139 6.715 ( -0.000 0.000 11.594) 11.594 8.762 ( -0.000 0.000 0.094) 0.094 8.762 ( -0.000 0.000 0.094) 0.094 8.819 ( 0.000 -0.000 -0.372) 0.372 9.332 ( 0.000 -0.000 -9.748) 9.748 ======================= Grid point 20 (14/29) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( -1.665 1.665 11.216) 11.461 0.855 ( -4.417 4.417 11.473) 13.064 1.330 ( -0.569 0.569 14.332) 14.354 1.416 ( 1.060 -1.060 -3.471) 3.781 1.417 ( 0.822 -0.822 -1.914) 2.239 1.479 ( -2.927 2.927 -0.725) 4.203 1.860 ( -0.235 0.235 -1.183) 1.229 1.861 ( -0.034 0.034 -0.849) 0.851 2.010 ( -2.376 2.376 1.718) 3.774 2.126 ( 2.965 -2.965 -3.188) 5.267 2.168 ( 0.406 -0.406 3.593) 3.639 2.207 ( -0.287 0.287 0.304) 0.507 3.966 ( 0.277 -0.277 0.760) 0.855 3.975 ( -0.338 0.338 0.677) 0.828 3.998 ( -0.066 0.066 0.948) 0.952 5.488 ( -0.113 0.113 -0.773) 0.789 5.495 ( -0.610 0.610 -0.935) 1.272 5.570 ( 0.326 -0.326 1.060) 1.156 5.887 ( 0.952 -0.952 -0.512) 1.441 5.895 ( 0.385 -0.385 0.346) 0.645 6.087 ( 0.105 -0.105 -2.320) 2.325 6.406 ( -1.606 1.606 -0.121) 2.274 6.813 ( 3.651 -3.651 11.299) 12.423 8.752 ( 0.887 -0.887 0.098) 1.259 8.759 ( 0.445 -0.445 1.231) 1.383 8.814 ( 0.093 -0.093 -0.225) 0.261 9.247 ( -3.001 3.001 -10.638) 11.453 ======================= Grid point 21 (15/29) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( -0.869 0.869 8.499) 8.587 1.089 ( -2.915 2.915 10.272) 11.068 1.320 ( 3.853 -3.853 -0.784) 5.505 1.342 ( 0.927 -0.927 -3.659) 3.887 1.497 ( -5.250 5.250 -1.434) 7.561 1.609 ( -3.112 3.112 8.206) 9.312 1.822 ( 2.162 -2.162 -3.240) 4.455 1.847 ( -0.545 0.545 -2.274) 2.401 1.973 ( 3.331 -3.331 -4.927) 6.816 2.100 ( -2.751 2.751 1.864) 4.314 2.183 ( 1.225 -1.225 2.050) 2.684 2.225 ( 0.669 -0.669 1.527) 1.796 3.968 ( 0.371 -0.371 0.755) 0.920 3.992 ( -0.383 0.383 0.512) 0.745 4.004 ( 0.227 -0.227 0.306) 0.443 5.485 ( -0.307 0.307 -0.479) 0.646 5.501 ( -0.736 0.736 -0.742) 1.278 5.568 ( 0.396 -0.396 0.110) 0.571 5.853 ( 1.298 -1.298 -0.292) 1.858 5.907 ( 0.050 -0.050 2.450) 2.451 6.053 ( -0.064 0.064 -2.790) 2.792 6.455 ( -2.302 2.302 -0.057) 3.256 6.812 ( 5.875 -5.875 7.801) 11.397 8.725 ( 1.285 -1.285 0.070) 1.818 8.781 ( 0.404 -0.404 3.744) 3.787 8.811 ( 0.198 -0.198 0.452) 0.532 9.211 ( -4.759 4.759 -10.585) 12.543 ======================= Grid point 22 (16/29) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( 3.489 -3.489 2.771) 5.658 1.152 ( 7.569 -7.569 3.841) 11.372 1.277 ( -2.547 2.547 2.303) 4.275 1.319 ( -1.640 1.640 -0.619) 2.400 1.561 ( -0.284 0.284 -5.074) 5.090 1.649 ( 4.618 -4.618 -1.728) 6.755 1.798 ( -3.991 3.991 3.873) 6.846 1.838 ( -0.983 0.983 -1.974) 2.414 1.913 ( -1.909 1.909 -1.484) 3.080 2.156 ( 2.014 -2.014 0.810) 2.961 2.174 ( -1.268 1.268 0.896) 2.005 2.202 ( 2.111 -2.111 0.420) 3.015 3.967 ( 0.392 -0.392 0.601) 0.817 3.995 ( 0.520 -0.520 -0.248) 0.777 4.003 ( -0.088 0.088 0.242) 0.272 5.491 ( -0.429 0.429 -0.144) 0.624 5.514 ( -0.622 0.622 0.089) 0.884 5.555 ( 0.263 -0.263 -0.867) 0.943 5.823 ( 0.795 -0.795 -0.099) 1.128 5.934 ( 1.027 -1.027 2.907) 3.250 6.038 ( -1.700 1.700 -2.257) 3.297 6.506 ( -1.680 1.680 -0.001) 2.377 6.727 ( 6.205 -6.205 3.203) 9.342 8.697 ( 0.945 -0.945 0.029) 1.336 8.803 ( 0.039 -0.039 0.614) 0.616 8.822 ( 1.453 -1.453 3.857) 4.370 9.234 ( -6.126 6.126 -6.895) 11.072 ======================= Grid point 23 (17/29) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( 6.503 -6.503 -0.000) 9.197 0.956 ( 9.465 -9.465 -0.000) 13.386 1.358 ( 9.298 -9.298 -0.000) 13.149 1.368 ( -2.702 2.702 0.000) 3.821 1.373 ( -2.256 2.256 0.000) 3.190 1.599 ( 2.010 -2.010 -0.000) 2.842 1.852 ( -1.136 1.136 0.000) 1.606 1.876 ( -1.753 1.753 0.000) 2.479 2.035 ( -6.516 6.516 0.000) 9.215 2.099 ( 2.673 -2.673 -0.000) 3.780 2.140 ( 2.895 -2.895 -0.000) 4.094 2.189 ( 0.677 -0.677 -0.000) 0.957 3.962 ( 0.341 -0.341 -0.000) 0.482 3.978 ( 0.613 -0.613 -0.000) 0.866 4.001 ( 0.374 -0.374 -0.000) 0.529 5.501 ( -0.394 0.394 0.000) 0.557 5.534 ( -0.558 0.558 0.000) 0.789 5.535 ( 0.473 -0.473 -0.000) 0.669 5.816 ( -0.314 0.314 0.000) 0.444 5.924 ( 0.905 -0.905 -0.000) 1.280 6.077 ( -2.090 2.090 0.000) 2.955 6.529 ( -0.088 0.088 0.000) 0.125 6.605 ( 5.008 -5.008 -0.000) 7.082 8.684 ( 0.046 -0.046 -0.000) 0.065 8.808 ( 1.542 -1.542 -0.000) 2.180 8.809 ( -0.229 0.229 0.000) 0.323 9.339 ( -5.485 5.485 0.000) 7.757 ======================= Grid point 28 (18/29) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( -0.000 0.000 11.278) 11.278 0.935 ( -0.000 0.000 11.278) 11.278 1.371 ( 0.000 -0.000 -5.718) 5.718 1.371 ( 0.000 -0.000 -5.718) 5.718 1.425 ( 0.000 -0.000 -0.987) 0.987 1.529 ( -0.000 0.000 15.286) 15.286 1.860 ( -0.000 0.000 0.080) 0.080 1.860 ( -0.000 0.000 0.080) 0.080 1.989 ( -0.000 0.000 0.880) 0.880 2.105 ( 0.000 -0.000 -7.879) 7.879 2.214 ( -0.000 0.000 2.842) 2.842 2.214 ( -0.000 0.000 2.842) 2.842 3.978 ( -0.000 0.000 0.608) 0.608 3.978 ( -0.000 0.000 0.608) 0.608 4.010 ( -0.000 0.000 0.864) 0.864 5.477 ( 0.000 -0.000 -0.716) 0.716 5.477 ( 0.000 -0.000 -0.716) 0.716 5.590 ( -0.000 0.000 1.018) 1.018 5.894 ( 0.000 -0.000 -0.375) 0.375 5.894 ( 0.000 -0.000 -0.375) 0.375 6.065 ( 0.000 -0.000 -1.720) 1.720 6.383 ( 0.000 -0.000 -0.098) 0.098 7.003 ( -0.000 0.000 10.511) 10.511 8.765 ( -0.000 0.000 0.094) 0.094 8.765 ( -0.000 0.000 0.094) 0.094 8.812 ( 0.000 -0.000 -0.198) 0.198 9.087 ( 0.000 -0.000 -9.031) 9.031 ======================= Grid point 29 (19/29) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( -0.267 0.267 9.520) 9.528 1.117 ( -3.451 3.451 9.632) 10.798 1.289 ( 0.041 -0.041 -6.753) 6.753 1.322 ( -2.645 2.645 -6.297) 7.324 1.408 ( 0.812 -0.812 -0.745) 1.369 1.692 ( 0.311 -0.311 11.201) 11.209 1.840 ( 1.117 -1.117 -0.421) 1.635 1.847 ( 1.292 -1.292 -0.471) 1.887 1.969 ( 2.273 -2.273 -7.686) 8.331 2.042 ( -2.985 2.985 0.754) 4.288 2.231 ( 0.793 -0.793 1.395) 1.789 2.246 ( -0.178 0.178 1.142) 1.169 3.982 ( 0.183 -0.183 0.403) 0.479 3.988 ( -0.291 0.291 0.342) 0.535 4.015 ( 0.234 -0.234 0.357) 0.487 5.473 ( -0.234 0.234 -0.374) 0.499 5.476 ( -0.494 0.494 -0.465) 0.840 5.590 ( 0.713 -0.713 0.446) 1.103 5.878 ( 0.909 -0.909 -0.179) 1.298 5.907 ( -1.227 1.227 0.445) 1.792 6.037 ( 0.781 -0.781 -1.318) 1.719 6.403 ( -1.625 1.625 -0.046) 2.298 7.042 ( 5.034 -5.034 5.810) 9.189 8.754 ( 0.899 -0.899 0.052) 1.272 8.799 ( -0.954 0.954 1.048) 1.709 8.821 ( -1.808 1.808 1.873) 3.169 9.004 ( -1.129 1.129 -7.915) 8.075 ======================= Grid point 30 (20/29) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( 2.458 -2.458 -0.000) 3.476 1.245 ( -1.668 1.668 0.000) 2.360 1.259 ( -2.072 2.072 0.000) 2.930 1.336 ( 4.605 -4.605 -0.000) 6.512 1.415 ( -7.145 7.145 0.000) 10.104 1.751 ( 4.489 -4.489 -0.000) 6.348 1.782 ( -0.800 0.800 0.000) 1.131 1.817 ( 0.228 -0.228 -0.000) 0.322 1.879 ( 0.629 -0.629 -0.000) 0.889 2.124 ( -2.934 2.934 0.000) 4.150 2.209 ( 1.640 -1.640 -0.000) 2.319 2.244 ( 0.927 -0.927 -0.000) 1.312 3.979 ( 0.292 -0.292 -0.000) 0.413 3.999 ( -0.334 0.334 0.000) 0.472 4.007 ( 0.509 -0.509 -0.000) 0.720 5.479 ( -0.421 0.421 0.000) 0.596 5.490 ( -0.888 0.888 0.000) 1.255 5.571 ( 0.932 -0.932 -0.000) 1.318 5.849 ( 1.258 -1.258 -0.000) 1.778 5.960 ( -2.379 2.379 0.000) 3.365 5.996 ( 1.606 -1.606 -0.000) 2.272 6.454 ( -2.324 2.324 0.000) 3.287 6.919 ( 7.179 -7.179 -0.000) 10.152 8.726 ( 1.296 -1.296 -0.000) 1.833 8.805 ( 0.014 -0.014 -0.000) 0.020 8.904 ( 2.002 -2.002 -0.000) 2.832 9.007 ( -7.453 7.453 0.000) 10.540 ======================= Grid point 40 (21/29) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( -0.000 0.000 0.000) 0.000 1.171 ( -0.000 0.000 0.000) 0.000 1.202 ( 0.000 -0.000 -0.000) 0.000 1.202 ( 0.000 -0.000 -0.000) 0.000 1.411 ( -0.000 0.000 0.000) 0.000 1.810 ( -0.000 0.000 0.000) 0.000 1.862 ( -0.000 0.000 0.000) 0.000 1.862 ( -0.000 0.000 0.000) 0.000 1.915 ( 0.000 -0.000 -0.000) 0.000 2.000 ( -0.000 0.000 0.000) 0.000 2.250 ( -0.000 0.000 0.000) 0.000 2.250 ( -0.000 0.000 0.000) 0.000 3.987 ( -0.000 0.000 0.000) 0.000 3.987 ( -0.000 0.000 0.000) 0.000 4.021 ( -0.000 0.000 0.000) 0.000 5.467 ( -0.000 0.000 0.000) 0.000 5.467 ( -0.000 0.000 0.000) 0.000 5.603 ( -0.000 0.000 0.000) 0.000 5.889 ( -0.000 0.000 0.000) 0.000 5.889 ( -0.000 0.000 0.000) 0.000 6.042 ( -0.000 0.000 0.000) 0.000 6.382 ( -0.000 0.000 0.000) 0.000 7.149 ( -0.000 0.000 0.000) 0.000 8.766 ( -0.000 0.000 0.000) 0.000 8.766 ( -0.000 0.000 0.000) 0.000 8.809 ( -0.000 0.000 0.000) 0.000 8.961 ( -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: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( -0.000 7.356 11.263) 13.452 0.743 ( -0.000 6.493 10.416) 12.274 1.161 ( -0.000 5.465 15.946) 16.857 1.422 ( 0.000 -2.005 -2.176) 2.959 1.438 ( 0.000 -2.155 -1.217) 2.475 1.518 ( -0.000 3.626 -0.731) 3.699 1.873 ( 0.000 -0.020 -0.605) 0.606 1.879 ( 0.000 0.873 -1.895) 2.087 2.012 ( -0.000 3.589 1.781) 4.007 2.115 ( -0.000 -0.231 4.541) 4.547 2.129 ( 0.000 0.086 -0.405) 0.414 2.211 ( 0.000 -3.554 -2.257) 4.210 3.959 ( -0.000 -0.074 0.634) 0.638 3.966 ( -0.000 0.338 0.663) 0.744 3.989 ( -0.000 0.466 0.923) 1.034 5.500 ( 0.000 0.209 -0.860) 0.885 5.513 ( -0.000 1.090 -0.695) 1.293 5.551 ( -0.000 -0.593 0.983) 1.149 5.860 ( 0.000 -2.807 0.096) 2.809 5.910 ( -0.000 0.283 -0.235) 0.368 6.110 ( 0.000 -0.586 -2.196) 2.273 6.432 ( -0.000 3.767 -0.385) 3.787 6.647 ( -0.000 -4.150 10.066) 10.888 8.716 ( 0.000 -2.376 0.610) 2.453 8.775 ( -0.000 1.021 0.507) 1.140 8.816 ( 0.000 -0.259 -0.321) 0.412 9.383 ( 0.000 1.696 -9.062) 9.219 ======================= Grid point 91 (23/29) ======================= q-point: ( 0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( 1.480 5.425 8.425) 10.129 0.978 ( -1.309 5.496 10.353) 11.794 1.327 ( 2.666 -1.605 -0.703) 3.190 1.383 ( 1.654 -2.351 -1.206) 3.117 1.448 ( -6.541 4.974 7.274) 10.975 1.565 ( -0.648 3.626 0.117) 3.685 1.853 ( -0.390 -0.546 -3.603) 3.665 1.872 ( -1.094 -0.319 -0.708) 1.342 2.011 ( 2.183 -5.596 -6.221) 8.648 2.090 ( -0.946 3.442 2.218) 4.203 2.164 ( 0.913 0.410 3.318) 3.466 2.200 ( 0.440 -0.728 1.540) 1.759 3.962 ( 0.579 -0.024 0.701) 0.910 3.983 ( -0.524 0.400 0.617) 0.903 4.001 ( 0.138 0.150 0.436) 0.481 5.492 ( -0.147 0.154 -0.856) 0.882 5.517 ( 0.396 0.825 -0.226) 0.942 5.556 ( -1.136 -0.643 -0.128) 1.312 5.838 ( 0.090 -1.864 0.980) 2.108 5.907 ( 1.934 0.933 0.801) 2.291 6.074 ( -0.781 -1.036 -2.569) 2.878 6.479 ( -0.533 3.770 -0.676) 3.867 6.697 ( 2.586 -3.950 8.807) 9.993 8.706 ( 0.131 -1.476 1.787) 2.321 8.780 ( 3.016 1.397 1.077) 3.494 8.809 ( 0.064 -0.183 -0.118) 0.227 9.308 ( -4.628 0.339 -9.452) 10.530 ======================= Grid point 92 (24/29) ======================= q-point: (-0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( 4.498 0.000 4.498) 6.362 1.114 ( 6.605 0.000 6.605) 9.341 1.258 ( -1.532 -0.000 -1.532) 2.166 1.340 ( 0.380 -0.000 0.380) 0.538 1.575 ( -2.525 0.000 -2.525) 3.572 1.696 ( -0.478 0.000 -0.478) 0.676 1.739 ( -0.335 -0.000 -0.335) 0.474 1.873 ( -0.931 0.000 -0.931) 1.317 1.910 ( -2.128 -0.000 -2.128) 3.010 2.151 ( 1.513 0.000 1.513) 2.140 2.167 ( 0.478 -0.000 0.478) 0.676 2.201 ( 1.471 -0.000 1.471) 2.080 3.963 ( 0.687 0.000 0.687) 0.971 3.998 ( 0.104 0.000 0.104) 0.147 4.000 ( 0.137 -0.000 0.137) 0.193 5.488 ( -0.560 0.000 -0.560) 0.792 5.518 ( 0.477 -0.000 0.477) 0.675 5.559 ( -1.326 0.000 -1.326) 1.876 5.833 ( 0.815 -0.000 0.815) 1.153 5.906 ( 2.107 0.000 2.107) 2.979 6.053 ( -2.098 0.000 -2.098) 2.967 6.504 ( -0.731 0.000 -0.731) 1.033 6.709 ( 5.816 -0.000 5.816) 8.225 8.711 ( 1.475 0.000 1.475) 2.086 8.773 ( 2.653 0.000 2.653) 3.752 8.807 ( 0.122 0.000 0.122) 0.173 9.280 ( -8.189 0.000 -8.189) 11.581 ======================= Grid point 100 (25/29) ======================= q-point: ( 0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( -0.000 4.254 10.487) 11.317 1.002 ( -0.000 5.133 9.863) 11.119 1.346 ( 0.000 -1.694 -4.111) 4.446 1.410 ( -0.000 2.923 -2.902) 4.119 1.416 ( 0.000 -1.219 -0.723) 1.417 1.549 ( -0.000 1.972 10.169) 10.359 1.821 ( 0.000 -1.762 -2.288) 2.888 1.871 ( -0.000 0.617 0.257) 0.668 2.020 ( 0.000 -5.696 -6.474) 8.623 2.056 ( -0.000 4.117 1.486) 4.377 2.212 ( -0.000 -0.072 2.993) 2.994 2.222 ( -0.000 -0.271 1.102) 1.135 3.977 ( -0.000 -0.103 0.698) 0.705 3.982 ( -0.000 0.309 0.598) 0.673 4.008 ( -0.000 -0.108 0.525) 0.536 5.478 ( 0.000 0.081 -0.799) 0.804 5.494 ( -0.000 1.339 -0.681) 1.503 5.573 ( 0.000 -1.336 0.669) 1.494 5.873 ( 0.000 -1.402 0.806) 1.618 5.908 ( -0.000 1.181 0.066) 1.183 6.051 ( 0.000 -1.088 -2.318) 2.560 6.425 ( -0.000 3.187 -0.167) 3.191 6.899 ( -0.000 -6.770 9.187) 11.412 8.755 ( -0.000 -0.814 2.784) 2.901 8.787 ( -0.000 1.748 0.397) 1.793 8.810 ( 0.000 -0.197 -0.045) 0.202 9.129 ( 0.000 2.323 -10.756) 11.004 ======================= Grid point 101 (26/29) ======================= q-point: ( 0.62 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( 4.364 2.422 7.034) 8.625 1.202 ( -2.720 2.909 6.642) 7.744 1.269 ( 1.635 -2.164 -2.609) 3.764 1.365 ( 4.022 -0.018 -0.077) 4.022 1.438 ( -6.141 3.349 -5.142) 8.681 1.691 ( -2.359 0.634 6.477) 6.923 1.758 ( 0.936 -3.170 -2.724) 4.283 1.853 ( 1.306 -0.414 -3.346) 3.616 1.894 ( 0.276 -2.145 -1.309) 2.528 2.132 ( -1.406 3.707 0.981) 4.084 2.204 ( 1.369 -1.858 0.257) 2.322 2.238 ( 0.567 -0.460 1.222) 1.424 3.979 ( 0.542 -0.052 0.530) 0.760 3.996 ( -0.387 0.346 0.332) 0.616 4.006 ( 0.278 -0.417 -0.022) 0.502 5.474 ( -0.548 0.008 -0.460) 0.716 5.508 ( -0.025 1.813 -0.321) 1.841 5.557 ( -0.037 -1.832 0.092) 1.835 5.863 ( 1.807 -0.333 0.677) 1.958 5.938 ( -0.797 1.187 1.720) 2.237 6.007 ( -0.480 -1.287 -2.546) 2.892 6.469 ( -0.875 2.788 -0.187) 2.928 6.877 ( 4.123 -5.814 4.573) 8.469 8.761 ( 4.092 0.917 1.443) 4.435 8.804 ( 0.071 0.004 0.139) 0.156 8.841 ( -0.650 -0.516 4.481) 4.557 9.059 ( -6.172 2.211 -9.651) 11.667 ======================= Grid point 102 (27/29) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.079 ( 8.228 -1.711 -0.000) 8.404 1.158 ( 5.749 -6.880 -0.000) 8.966 1.300 ( -2.261 1.820 0.000) 2.903 1.354 ( 1.138 3.524 0.000) 3.703 1.489 ( -3.179 -1.981 -0.000) 3.746 1.629 ( 4.227 -4.339 -0.000) 6.057 1.796 ( -4.160 0.498 0.000) 4.189 1.858 ( 0.676 3.335 0.000) 3.402 1.890 ( -3.839 2.030 0.000) 4.343 2.152 ( 1.768 -3.284 -0.000) 3.729 2.190 ( -0.629 2.178 0.000) 2.268 2.218 ( 2.572 -0.700 -0.000) 2.665 3.975 ( 0.663 -0.016 -0.000) 0.663 3.993 ( 0.562 -0.551 -0.000) 0.788 4.005 ( -0.059 0.164 0.000) 0.174 5.480 ( -0.942 -0.077 -0.000) 0.945 5.530 ( 0.055 1.950 0.000) 1.951 5.535 ( -0.259 -1.799 -0.000) 1.817 5.843 ( 2.092 0.723 0.000) 2.214 5.949 ( 0.931 -2.009 -0.000) 2.215 6.014 ( -2.877 1.933 0.000) 3.466 6.495 ( -1.118 -0.690 -0.000) 1.314 6.790 ( 7.362 -0.521 -0.000) 7.380 8.729 ( 3.868 1.030 0.000) 4.003 8.805 ( -0.064 0.120 0.000) 0.136 8.843 ( 1.167 -2.637 -0.000) 2.883 9.137 ( -10.096 2.479 0.000) 10.395 ======================= Grid point 109 (28/29) ======================= q-point: (-0.38 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( -0.000 0.414 0.000) 0.414 1.214 ( -0.000 2.955 -0.000) 2.955 1.239 ( -0.000 2.393 0.000) 2.393 1.247 ( -0.000 5.081 -0.000) 5.081 1.406 ( 0.000 -0.364 0.000) 0.364 1.767 ( 0.000 -2.815 0.000) 2.815 1.790 ( 0.000 -3.944 0.000) 3.944 1.842 ( 0.000 -2.283 -0.000) 2.283 1.901 ( 0.000 -0.184 -0.000) 0.184 2.076 ( -0.000 4.370 0.000) 4.370 2.236 ( 0.000 -1.380 0.000) 1.380 2.250 ( -0.000 0.007 0.000) 0.007 3.987 ( -0.000 0.019 0.000) 0.019 3.990 ( -0.000 0.299 0.000) 0.299 4.014 ( 0.000 -0.483 0.000) 0.483 5.467 ( 0.000 -0.002 0.000) 0.002 5.485 ( -0.000 1.402 0.000) 1.402 5.581 ( 0.000 -1.660 0.000) 1.660 5.887 ( 0.000 -0.096 0.000) 0.096 5.909 ( -0.000 1.610 0.000) 1.610 6.017 ( 0.000 -1.854 0.000) 1.854 6.423 ( -0.000 3.042 0.000) 3.042 7.026 ( 0.000 -8.047 0.000) 8.047 8.792 ( -0.000 2.059 0.000) 2.059 8.803 ( -0.000 0.265 -0.000) 0.265 8.851 ( -0.000 4.513 0.000) 4.513 8.930 ( 0.000 -2.373 0.000) 2.373 ======================= Grid point 180 (29/29) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( -0.000 -0.000 0.000) 0.000 1.271 ( 0.000 -0.679 0.000) 0.679 1.271 ( -0.000 0.679 0.000) 0.679 1.332 ( 0.000 -0.000 -0.000) 0.000 1.400 ( -0.000 -0.000 0.000) 0.000 1.726 ( 0.000 -0.443 0.000) 0.443 1.726 ( -0.000 0.443 0.000) 0.443 1.794 ( 0.000 0.000 -0.000) 0.000 1.903 ( -0.000 -0.000 0.000) 0.000 2.176 ( 0.000 -3.475 0.000) 3.475 2.176 ( -0.000 3.475 0.000) 3.475 2.251 ( -0.000 -0.000 0.000) 0.000 3.987 ( -0.000 -0.000 0.000) 0.000 4.001 ( 0.000 -0.525 -0.000) 0.525 4.001 ( -0.000 0.525 0.000) 0.525 5.467 ( -0.000 -0.000 0.000) 0.000 5.531 ( 0.000 -2.191 0.000) 2.191 5.531 ( -0.000 2.191 0.000) 2.191 5.886 ( -0.000 -0.000 0.000) 0.000 5.961 ( 0.000 -2.442 0.000) 2.442 5.961 ( -0.000 2.442 0.000) 2.442 6.482 ( 0.000 -0.000 0.000) 0.000 6.892 ( -0.000 0.000 0.000) 0.000 8.805 ( 0.000 -0.000 0.000) 0.000 8.859 ( 0.000 -3.112 0.000) 3.112 8.859 ( -0.000 3.112 0.000) 3.112 8.921 ( 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 50.372 50.372 50.372 0.000 -0.000 -0.000 3/13824 20.0 10.976 10.976 10.976 0.000 -0.000 -0.000 3/13824 30.0 6.411 6.411 6.411 0.000 -0.000 -0.000 3/13824 40.0 4.647 4.647 4.647 0.000 -0.000 -0.000 3/13824 50.0 3.668 3.668 3.668 0.000 -0.000 -0.000 3/13824 60.0 3.040 3.040 3.040 0.000 -0.000 -0.000 3/13824 70.0 2.603 2.603 2.603 0.000 -0.000 -0.000 3/13824 80.0 2.282 2.282 2.282 0.000 -0.000 -0.000 3/13824 90.0 2.037 2.037 2.037 0.000 -0.000 -0.000 3/13824 100.0 1.843 1.843 1.843 0.000 -0.000 -0.000 3/13824 110.0 1.685 1.685 1.685 0.000 -0.000 -0.000 3/13824 120.0 1.554 1.554 1.554 0.000 -0.000 -0.000 3/13824 130.0 1.443 1.443 1.443 0.000 -0.000 -0.000 3/13824 140.0 1.348 1.348 1.348 0.000 -0.000 -0.000 3/13824 150.0 1.266 1.266 1.266 0.000 -0.000 -0.000 3/13824 160.0 1.193 1.193 1.193 0.000 -0.000 -0.000 3/13824 170.0 1.129 1.129 1.129 0.000 -0.000 -0.000 3/13824 180.0 1.071 1.071 1.071 0.000 -0.000 -0.000 3/13824 190.0 1.020 1.020 1.020 0.000 -0.000 -0.000 3/13824 200.0 0.973 0.973 0.973 0.000 -0.000 -0.000 3/13824 210.0 0.931 0.931 0.931 0.000 -0.000 -0.000 3/13824 220.0 0.892 0.892 0.892 0.000 -0.000 -0.000 3/13824 230.0 0.856 0.856 0.856 0.000 -0.000 -0.000 3/13824 240.0 0.823 0.823 0.823 0.000 -0.000 -0.000 3/13824 250.0 0.793 0.793 0.793 0.000 -0.000 -0.000 3/13824 260.0 0.765 0.765 0.765 0.000 -0.000 -0.000 3/13824 270.0 0.739 0.739 0.739 0.000 -0.000 -0.000 3/13824 280.0 0.714 0.714 0.714 0.000 -0.000 -0.000 3/13824 290.0 0.691 0.691 0.691 0.000 -0.000 -0.000 3/13824 300.0 0.670 0.670 0.670 0.000 -0.000 -0.000 3/13824 310.0 0.650 0.650 0.650 0.000 -0.000 -0.000 3/13824 320.0 0.631 0.631 0.631 0.000 -0.000 -0.000 3/13824 330.0 0.613 0.613 0.613 0.000 -0.000 -0.000 3/13824 340.0 0.596 0.596 0.596 0.000 -0.000 -0.000 3/13824 350.0 0.580 0.580 0.580 0.000 -0.000 -0.000 3/13824 360.0 0.565 0.565 0.565 0.000 -0.000 -0.000 3/13824 370.0 0.551 0.551 0.551 0.000 -0.000 -0.000 3/13824 380.0 0.537 0.537 0.537 0.000 -0.000 -0.000 3/13824 390.0 0.524 0.524 0.524 0.000 -0.000 -0.000 3/13824 400.0 0.512 0.512 0.512 0.000 -0.000 -0.000 3/13824 410.0 0.500 0.500 0.500 0.000 -0.000 -0.000 3/13824 420.0 0.489 0.489 0.489 0.000 -0.000 -0.000 3/13824 430.0 0.478 0.478 0.478 0.000 -0.000 -0.000 3/13824 440.0 0.468 0.468 0.468 0.000 -0.000 -0.000 3/13824 450.0 0.458 0.458 0.458 0.000 -0.000 -0.000 3/13824 460.0 0.449 0.449 0.449 0.000 -0.000 -0.000 3/13824 470.0 0.440 0.440 0.440 0.000 -0.000 -0.000 3/13824 480.0 0.431 0.431 0.431 0.000 -0.000 -0.000 3/13824 490.0 0.423 0.423 0.423 0.000 -0.000 -0.000 3/13824 500.0 0.415 0.415 0.415 0.000 -0.000 -0.000 3/13824 510.0 0.407 0.407 0.407 0.000 -0.000 -0.000 3/13824 520.0 0.399 0.399 0.399 0.000 -0.000 -0.000 3/13824 530.0 0.392 0.392 0.392 0.000 -0.000 -0.000 3/13824 540.0 0.385 0.385 0.385 0.000 -0.000 -0.000 3/13824 550.0 0.379 0.379 0.379 0.000 -0.000 -0.000 3/13824 560.0 0.372 0.372 0.372 0.000 -0.000 -0.000 3/13824 570.0 0.366 0.366 0.366 0.000 -0.000 -0.000 3/13824 580.0 0.360 0.360 0.360 0.000 -0.000 -0.000 3/13824 590.0 0.354 0.354 0.354 0.000 -0.000 -0.000 3/13824 600.0 0.348 0.348 0.348 0.000 -0.000 -0.000 3/13824 610.0 0.343 0.343 0.343 0.000 -0.000 -0.000 3/13824 620.0 0.338 0.338 0.338 0.000 -0.000 -0.000 3/13824 630.0 0.333 0.333 0.333 0.000 -0.000 -0.000 3/13824 640.0 0.328 0.328 0.328 0.000 -0.000 -0.000 3/13824 650.0 0.323 0.323 0.323 0.000 -0.000 -0.000 3/13824 660.0 0.318 0.318 0.318 0.000 -0.000 -0.000 3/13824 670.0 0.313 0.313 0.313 0.000 -0.000 -0.000 3/13824 680.0 0.309 0.309 0.309 0.000 -0.000 -0.000 3/13824 690.0 0.305 0.305 0.305 0.000 -0.000 -0.000 3/13824 700.0 0.301 0.301 0.301 0.000 -0.000 -0.000 3/13824 710.0 0.296 0.296 0.296 0.000 -0.000 -0.000 3/13824 720.0 0.292 0.292 0.292 0.000 -0.000 -0.000 3/13824 730.0 0.289 0.289 0.289 0.000 -0.000 -0.000 3/13824 740.0 0.285 0.285 0.285 0.000 -0.000 -0.000 3/13824 750.0 0.281 0.281 0.281 0.000 -0.000 -0.000 3/13824 760.0 0.278 0.278 0.278 0.000 -0.000 -0.000 3/13824 770.0 0.274 0.274 0.274 0.000 -0.000 -0.000 3/13824 780.0 0.271 0.271 0.271 0.000 -0.000 -0.000 3/13824 790.0 0.267 0.267 0.267 0.000 -0.000 -0.000 3/13824 800.0 0.264 0.264 0.264 0.000 -0.000 -0.000 3/13824 810.0 0.261 0.261 0.261 0.000 -0.000 -0.000 3/13824 820.0 0.258 0.258 0.258 0.000 -0.000 -0.000 3/13824 830.0 0.255 0.255 0.255 0.000 -0.000 -0.000 3/13824 840.0 0.252 0.252 0.252 0.000 -0.000 -0.000 3/13824 850.0 0.249 0.249 0.249 0.000 -0.000 -0.000 3/13824 860.0 0.246 0.246 0.246 0.000 -0.000 -0.000 3/13824 870.0 0.244 0.244 0.244 0.000 -0.000 -0.000 3/13824 880.0 0.241 0.241 0.241 0.000 -0.000 -0.000 3/13824 890.0 0.238 0.238 0.238 0.000 -0.000 -0.000 3/13824 900.0 0.236 0.236 0.236 0.000 -0.000 -0.000 3/13824 910.0 0.233 0.233 0.233 0.000 -0.000 -0.000 3/13824 920.0 0.231 0.231 0.231 0.000 -0.000 -0.000 3/13824 930.0 0.228 0.228 0.228 0.000 -0.000 -0.000 3/13824 940.0 0.226 0.226 0.226 0.000 -0.000 -0.000 3/13824 950.0 0.224 0.224 0.224 0.000 -0.000 -0.000 3/13824 960.0 0.221 0.221 0.221 0.000 -0.000 -0.000 3/13824 970.0 0.219 0.219 0.219 0.000 -0.000 -0.000 3/13824 980.0 0.217 0.217 0.217 0.000 -0.000 -0.000 3/13824 990.0 0.215 0.215 0.215 0.000 -0.000 -0.000 3/13824 1000.0 0.213 0.213 0.213 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 06:37:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|