----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 20:14:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.170228370000000 5.170228370000000 b 5.170228370000000 0.000000000000000 5.170228370000000 c 5.170228370000000 5.170228370000000 0.000000000000000 Atomic positions (fractional): *1 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 2 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 *3 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 *4 Cl 0.26302002585704 0.26302002585704 0.73697997414296 35.453 5 Cl 0.73697997414296 0.26302002585704 0.26302002585704 35.453 6 Cl 0.73697997414296 0.26302002585704 0.73697997414296 35.453 7 Cl 0.73697997414296 0.73697997414296 0.26302002585704 35.453 8 Cl 0.26302002585704 0.73697997414296 0.73697997414296 35.453 9 Cl 0.26302002585704 0.73697997414296 0.26302002585704 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.340456740000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.340456740000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.340456740000000 Atomic positions (fractional): *1 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 1 2 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 2 3 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 1 4 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 2 5 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 1 6 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 2 7 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 1 8 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 2 *9 Sn 0.50000000000000 0.00000000000000 0.00000000000000 118.710 > 3 10 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 > 3 11 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 > 3 12 Sn 0.00000000000000 0.50000000000000 0.00000000000000 118.710 > 3 *13 Cl 0.50000000000000 0.00000000000000 0.76302002585704 35.453 > 4 14 Cl 0.26302002585704 0.00000000000000 0.00000000000000 35.453 > 5 15 Cl 0.50000000000000 0.23697997414296 0.00000000000000 35.453 > 6 16 Cl 0.00000000000000 0.00000000000000 0.73697997414296 35.453 > 7 17 Cl 0.73697997414296 0.00000000000000 0.00000000000000 35.453 > 8 18 Cl 0.50000000000000 0.76302002585704 0.00000000000000 35.453 > 9 19 Cl 0.50000000000000 0.50000000000000 0.26302002585704 35.453 > 4 20 Cl 0.26302002585704 0.50000000000000 0.50000000000000 35.453 > 5 21 Cl 0.50000000000000 0.73697997414296 0.50000000000000 35.453 > 6 22 Cl 0.00000000000000 0.50000000000000 0.23697997414296 35.453 > 7 23 Cl 0.73697997414296 0.50000000000000 0.50000000000000 35.453 > 8 24 Cl 0.50000000000000 0.26302002585704 0.50000000000000 35.453 > 9 25 Cl 0.00000000000000 0.00000000000000 0.26302002585704 35.453 > 4 26 Cl 0.76302002585704 0.00000000000000 0.50000000000000 35.453 > 5 27 Cl 0.00000000000000 0.23697997414296 0.50000000000000 35.453 > 6 28 Cl 0.50000000000000 0.00000000000000 0.23697997414296 35.453 > 7 29 Cl 0.23697997414296 0.00000000000000 0.50000000000000 35.453 > 8 30 Cl 0.00000000000000 0.76302002585704 0.50000000000000 35.453 > 9 31 Cl 0.00000000000000 0.50000000000000 0.76302002585704 35.453 > 4 32 Cl 0.76302002585704 0.50000000000000 0.00000000000000 35.453 > 5 33 Cl 0.00000000000000 0.73697997414296 0.00000000000000 35.453 > 6 34 Cl 0.50000000000000 0.50000000000000 0.73697997414296 35.453 > 7 35 Cl 0.23697997414296 0.50000000000000 0.00000000000000 35.453 > 8 36 Cl 0.00000000000000 0.26302002585704 0.00000000000000 35.453 > 9 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.340456740000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.340456740000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.340456740000000 Atomic positions (fractional): *1 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 1 2 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 2 3 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 1 4 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 2 5 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 1 6 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 2 7 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 1 8 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 2 *9 Sn 0.50000000000000 0.00000000000000 0.00000000000000 118.710 > 3 10 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 > 3 11 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 > 3 12 Sn 0.00000000000000 0.50000000000000 0.00000000000000 118.710 > 3 *13 Cl 0.50000000000000 0.00000000000000 0.76302002585704 35.453 > 4 14 Cl 0.26302002585704 0.00000000000000 0.00000000000000 35.453 > 5 15 Cl 0.50000000000000 0.23697997414296 0.00000000000000 35.453 > 6 16 Cl 0.00000000000000 0.00000000000000 0.73697997414296 35.453 > 7 17 Cl 0.73697997414296 0.00000000000000 0.00000000000000 35.453 > 8 18 Cl 0.50000000000000 0.76302002585704 0.00000000000000 35.453 > 9 19 Cl 0.50000000000000 0.50000000000000 0.26302002585704 35.453 > 4 20 Cl 0.26302002585704 0.50000000000000 0.50000000000000 35.453 > 5 21 Cl 0.50000000000000 0.73697997414296 0.50000000000000 35.453 > 6 22 Cl 0.00000000000000 0.50000000000000 0.23697997414296 35.453 > 7 23 Cl 0.73697997414296 0.50000000000000 0.50000000000000 35.453 > 8 24 Cl 0.50000000000000 0.26302002585704 0.50000000000000 35.453 > 9 25 Cl 0.00000000000000 0.00000000000000 0.26302002585704 35.453 > 4 26 Cl 0.76302002585704 0.00000000000000 0.50000000000000 35.453 > 5 27 Cl 0.00000000000000 0.23697997414296 0.50000000000000 35.453 > 6 28 Cl 0.50000000000000 0.00000000000000 0.23697997414296 35.453 > 7 29 Cl 0.23697997414296 0.00000000000000 0.50000000000000 35.453 > 8 30 Cl 0.00000000000000 0.76302002585704 0.50000000000000 35.453 > 9 31 Cl 0.00000000000000 0.50000000000000 0.76302002585704 35.453 > 4 32 Cl 0.76302002585704 0.50000000000000 0.00000000000000 35.453 > 5 33 Cl 0.00000000000000 0.73697997414296 0.00000000000000 35.453 > 6 34 Cl 0.50000000000000 0.50000000000000 0.73697997414296 35.453 > 7 35 Cl 0.23697997414296 0.50000000000000 0.00000000000000 35.453 > 8 36 Cl 0.00000000000000 0.26302002585704 0.00000000000000 35.453 > 9 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9785539 0.0000000 0.0000000 0.0000000 2.9785539 0.0000000 0.0000000 0.0000000 2.9785539 -------------------------- Born effective charges -------------------------- 1 Cs 1.3408685 0.0000000 0.0000000 0.0000000 1.3408685 0.0000000 0.0000000 0.0000000 1.3408685 2 Cs 1.3408685 0.0000000 0.0000000 0.0000000 1.3408685 0.0000000 0.0000000 0.0000000 1.3408685 3 Sn 3.3426059 0.0000000 0.0000000 0.0000000 3.3426059 0.0000000 0.0000000 0.0000000 3.3426059 4 Cl -0.7926775 0.0000000 0.0000000 0.0000000 -0.7926775 0.0000000 0.0000000 0.0000000 -1.4268166 5 Cl -1.4268166 0.0000000 0.0000000 0.0000000 -0.7926775 0.0000000 0.0000000 0.0000000 -0.7926775 6 Cl -0.7926775 0.0000000 0.0000000 0.0000000 -1.4268166 0.0000000 0.0000000 0.0000000 -0.7926775 7 Cl -0.7926775 0.0000000 0.0000000 0.0000000 -0.7926775 0.0000000 0.0000000 0.0000000 -1.4268166 8 Cl -1.4268166 0.0000000 0.0000000 0.0000000 -0.7926775 0.0000000 0.0000000 0.0000000 -0.7926775 9 Cl -0.7926775 0.0000000 0.0000000 0.0000000 -1.4268166 0.0000000 0.0000000 0.0000000 -0.7926775 ---------------------------------------------------------------------------- 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 (zz) -0.00000000 (zz) 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 (zz) -0.00000000 (zz) 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 20:14:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:14:21]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.170228370000000 5.170228370000000 b 5.170228370000000 0.000000000000000 5.170228370000000 c 5.170228370000000 5.170228370000000 0.000000000000000 Atomic positions (fractional): 1 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 2 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 3 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 4 Cl 0.26302002585704 0.26302002585704 0.73697997414296 35.453 5 Cl 0.73697997414296 0.26302002585704 0.26302002585704 35.453 6 Cl 0.73697997414296 0.26302002585704 0.73697997414296 35.453 7 Cl 0.73697997414296 0.73697997414296 0.26302002585704 35.453 8 Cl 0.26302002585704 0.73697997414296 0.73697997414296 35.453 9 Cl 0.26302002585704 0.73697997414296 0.26302002585704 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.340456740000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.340456740000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.340456740000000 Atomic positions (fractional): 1 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 1 2 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 2 3 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 1 4 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 2 5 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 1 6 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 2 7 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 1 8 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 2 9 Sn 0.50000000000000 0.00000000000000 0.00000000000000 118.710 > 9 10 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 > 9 11 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 > 9 12 Sn 0.00000000000000 0.50000000000000 0.00000000000000 118.710 > 9 13 Cl 0.50000000000000 0.00000000000000 0.76302002585704 35.453 > 13 14 Cl 0.26302002585704 0.00000000000000 0.00000000000000 35.453 > 14 15 Cl 0.50000000000000 0.23697997414296 0.00000000000000 35.453 > 15 16 Cl 0.00000000000000 0.00000000000000 0.73697997414296 35.453 > 16 17 Cl 0.73697997414296 0.00000000000000 0.00000000000000 35.453 > 17 18 Cl 0.50000000000000 0.76302002585704 0.00000000000000 35.453 > 18 19 Cl 0.50000000000000 0.50000000000000 0.26302002585704 35.453 > 13 20 Cl 0.26302002585704 0.50000000000000 0.50000000000000 35.453 > 14 21 Cl 0.50000000000000 0.73697997414296 0.50000000000000 35.453 > 15 22 Cl 0.00000000000000 0.50000000000000 0.23697997414296 35.453 > 16 23 Cl 0.73697997414296 0.50000000000000 0.50000000000000 35.453 > 17 24 Cl 0.50000000000000 0.26302002585704 0.50000000000000 35.453 > 18 25 Cl 0.00000000000000 0.00000000000000 0.26302002585704 35.453 > 13 26 Cl 0.76302002585704 0.00000000000000 0.50000000000000 35.453 > 14 27 Cl 0.00000000000000 0.23697997414296 0.50000000000000 35.453 > 15 28 Cl 0.50000000000000 0.00000000000000 0.23697997414296 35.453 > 16 29 Cl 0.23697997414296 0.00000000000000 0.50000000000000 35.453 > 17 30 Cl 0.00000000000000 0.76302002585704 0.50000000000000 35.453 > 18 31 Cl 0.00000000000000 0.50000000000000 0.76302002585704 35.453 > 13 32 Cl 0.76302002585704 0.50000000000000 0.00000000000000 35.453 > 14 33 Cl 0.00000000000000 0.73697997414296 0.00000000000000 35.453 > 15 34 Cl 0.50000000000000 0.50000000000000 0.73697997414296 35.453 > 16 35 Cl 0.23697997414296 0.50000000000000 0.00000000000000 35.453 > 17 36 Cl 0.00000000000000 0.26302002585704 0.00000000000000 35.453 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9785539 0.0000000 0.0000000 0.0000000 2.9785539 0.0000000 0.0000000 0.0000000 2.9785539 -------------------------- Born effective charges -------------------------- 1 Cs 1.3408685 0.0000000 0.0000000 0.0000000 1.3408685 0.0000000 0.0000000 0.0000000 1.3408685 2 Cs 1.3408685 0.0000000 0.0000000 0.0000000 1.3408685 0.0000000 0.0000000 0.0000000 1.3408685 3 Sn 3.3426059 0.0000000 0.0000000 0.0000000 3.3426059 0.0000000 0.0000000 0.0000000 3.3426059 4 Cl -0.7926775 0.0000000 0.0000000 0.0000000 -0.7926775 0.0000000 0.0000000 0.0000000 -1.4268166 5 Cl -1.4268166 0.0000000 0.0000000 0.0000000 -0.7926775 0.0000000 0.0000000 0.0000000 -0.7926775 6 Cl -0.7926775 0.0000000 0.0000000 0.0000000 -1.4268166 0.0000000 0.0000000 0.0000000 -0.7926775 7 Cl -0.7926775 0.0000000 0.0000000 0.0000000 -0.7926775 0.0000000 0.0000000 0.0000000 -1.4268166 8 Cl -1.4268166 0.0000000 0.0000000 0.0000000 -0.7926775 0.0000000 0.0000000 0.0000000 -0.7926775 9 Cl -0.7926775 0.0000000 0.0000000 0.0000000 -1.4268166 0.0000000 0.0000000 0.0000000 -0.7926775 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000212 (xzy) -0.00000212 (xzy) -0.00000212 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 20:14:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:14:22]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.170228370000000 5.170228370000000 b 5.170228370000000 0.000000000000000 5.170228370000000 c 5.170228370000000 5.170228370000000 0.000000000000000 Atomic positions (fractional): 1 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 2 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 3 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 4 Cl 0.26302002585704 0.26302002585704 0.73697997414296 35.453 5 Cl 0.73697997414296 0.26302002585704 0.26302002585704 35.453 6 Cl 0.73697997414296 0.26302002585704 0.73697997414296 35.453 7 Cl 0.73697997414296 0.73697997414296 0.26302002585704 35.453 8 Cl 0.26302002585704 0.73697997414296 0.73697997414296 35.453 9 Cl 0.26302002585704 0.73697997414296 0.26302002585704 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.340456740000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.340456740000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.340456740000000 Atomic positions (fractional): 1 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 1 2 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 2 3 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 1 4 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 2 5 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 1 6 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 2 7 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 1 8 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 2 9 Sn 0.50000000000000 0.00000000000000 0.00000000000000 118.710 > 9 10 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 > 9 11 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 > 9 12 Sn 0.00000000000000 0.50000000000000 0.00000000000000 118.710 > 9 13 Cl 0.50000000000000 0.00000000000000 0.76302002585704 35.453 > 13 14 Cl 0.26302002585704 0.00000000000000 0.00000000000000 35.453 > 14 15 Cl 0.50000000000000 0.23697997414296 0.00000000000000 35.453 > 15 16 Cl 0.00000000000000 0.00000000000000 0.73697997414296 35.453 > 16 17 Cl 0.73697997414296 0.00000000000000 0.00000000000000 35.453 > 17 18 Cl 0.50000000000000 0.76302002585704 0.00000000000000 35.453 > 18 19 Cl 0.50000000000000 0.50000000000000 0.26302002585704 35.453 > 13 20 Cl 0.26302002585704 0.50000000000000 0.50000000000000 35.453 > 14 21 Cl 0.50000000000000 0.73697997414296 0.50000000000000 35.453 > 15 22 Cl 0.00000000000000 0.50000000000000 0.23697997414296 35.453 > 16 23 Cl 0.73697997414296 0.50000000000000 0.50000000000000 35.453 > 17 24 Cl 0.50000000000000 0.26302002585704 0.50000000000000 35.453 > 18 25 Cl 0.00000000000000 0.00000000000000 0.26302002585704 35.453 > 13 26 Cl 0.76302002585704 0.00000000000000 0.50000000000000 35.453 > 14 27 Cl 0.00000000000000 0.23697997414296 0.50000000000000 35.453 > 15 28 Cl 0.50000000000000 0.00000000000000 0.23697997414296 35.453 > 16 29 Cl 0.23697997414296 0.00000000000000 0.50000000000000 35.453 > 17 30 Cl 0.00000000000000 0.76302002585704 0.50000000000000 35.453 > 18 31 Cl 0.00000000000000 0.50000000000000 0.76302002585704 35.453 > 13 32 Cl 0.76302002585704 0.50000000000000 0.00000000000000 35.453 > 14 33 Cl 0.00000000000000 0.73697997414296 0.00000000000000 35.453 > 15 34 Cl 0.50000000000000 0.50000000000000 0.73697997414296 35.453 > 16 35 Cl 0.23697997414296 0.50000000000000 0.00000000000000 35.453 > 17 36 Cl 0.00000000000000 0.26302002585704 0.00000000000000 35.453 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.9785539 0.0000000 0.0000000 0.0000000 2.9785539 0.0000000 0.0000000 0.0000000 2.9785539 -------------------------- Born effective charges -------------------------- 1 Cs 1.3408685 0.0000000 0.0000000 0.0000000 1.3408685 0.0000000 0.0000000 0.0000000 1.3408685 2 Cs 1.3408685 0.0000000 0.0000000 0.0000000 1.3408685 0.0000000 0.0000000 0.0000000 1.3408685 3 Sn 3.3426059 0.0000000 0.0000000 0.0000000 3.3426059 0.0000000 0.0000000 0.0000000 3.3426059 4 Cl -0.7926775 0.0000000 0.0000000 0.0000000 -0.7926775 0.0000000 0.0000000 0.0000000 -1.4268166 5 Cl -1.4268166 0.0000000 0.0000000 0.0000000 -0.7926775 0.0000000 0.0000000 0.0000000 -0.7926775 6 Cl -0.7926775 0.0000000 0.0000000 0.0000000 -1.4268166 0.0000000 0.0000000 0.0000000 -0.7926775 7 Cl -0.7926775 0.0000000 0.0000000 0.0000000 -0.7926775 0.0000000 0.0000000 0.0000000 -1.4268166 8 Cl -1.4268166 0.0000000 0.0000000 0.0000000 -0.7926775 0.0000000 0.0000000 0.0000000 -0.7926775 9 Cl -0.7926775 0.0000000 0.0000000 0.0000000 -1.4268166 0.0000000 0.0000000 0.0000000 -0.7926775 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000212 (xzy) -0.00000212 (xzy) -0.00000212 (xyz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.64, Number of G-points: 307, Lambda: 0.11 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 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 29 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.345 ( 0.000 0.000 0.000) 0.000 1.345 ( 0.000 0.000 0.000) 0.000 1.345 ( 0.000 0.000 0.000) 0.000 1.593 ( 0.000 0.000 0.000) 0.000 1.593 ( 0.000 0.000 0.000) 0.000 1.593 ( 0.000 0.000 0.000) 0.000 1.684 ( 0.000 0.000 0.000) 0.000 1.684 ( 0.000 0.000 0.000) 0.000 1.684 ( 0.000 0.000 0.000) 0.000 3.227 ( 0.000 0.000 0.000) 0.000 3.227 ( 0.000 0.000 0.000) 0.000 3.227 ( 0.000 0.000 0.000) 0.000 4.584 ( 0.000 0.000 0.000) 0.000 4.584 ( 0.000 0.000 0.000) 0.000 4.584 ( 0.000 0.000 0.000) 0.000 4.646 ( 0.000 0.000 0.000) 0.000 4.646 ( 0.000 0.000 0.000) 0.000 4.646 ( 0.000 0.000 0.000) 0.000 6.855 ( 0.000 0.000 0.000) 0.000 6.855 ( 0.000 0.000 0.000) 0.000 8.719 ( 0.000 0.000 0.000) 0.000 8.768 ( 0.000 0.000 0.000) 0.000 8.768 ( 0.000 0.000 0.000) 0.000 8.768 ( 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 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.283 ( -7.610 7.610 7.610) 13.180 0.283 ( -7.610 7.610 7.610) 13.180 0.454 ( -12.289 12.289 12.289) 21.284 1.338 ( 0.447 -0.447 -0.447) 0.773 1.338 ( 0.447 -0.447 -0.447) 0.773 1.356 ( -0.585 0.585 0.585) 1.014 1.613 ( -1.084 1.084 1.084) 1.877 1.613 ( -1.084 1.084 1.084) 1.877 1.632 ( -2.016 2.016 2.016) 3.491 1.713 ( -1.522 1.522 1.522) 2.636 1.713 ( -1.522 1.522 1.522) 2.636 2.065 ( 1.261 -1.261 -1.261) 2.185 3.222 ( 0.277 -0.277 -0.277) 0.479 3.239 ( -0.631 0.631 0.631) 1.093 3.239 ( -0.631 0.631 0.631) 1.093 4.578 ( 0.338 -0.338 -0.338) 0.586 4.578 ( 0.338 -0.338 -0.338) 0.586 4.598 ( -0.778 0.778 0.778) 1.347 4.630 ( 0.790 -0.790 -0.790) 1.369 4.630 ( 0.790 -0.790 -0.790) 1.369 5.049 ( 0.489 -0.489 -0.489) 0.847 6.875 ( -1.040 1.040 1.040) 1.801 6.875 ( -1.040 1.040 1.040) 1.801 8.712 ( 0.411 -0.411 -0.411) 0.711 8.761 ( 0.369 -0.369 -0.369) 0.639 8.761 ( 0.369 -0.369 -0.369) 0.639 9.377 ( -0.202 0.202 0.202) 0.350 ======================= 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 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( -6.634 6.634 6.634) 11.491 0.544 ( -6.634 6.634 6.634) 11.491 0.883 ( -11.264 11.264 11.264) 19.509 1.307 ( 1.276 -1.276 -1.276) 2.211 1.307 ( 1.276 -1.276 -1.276) 2.211 1.382 ( -0.755 0.755 0.755) 1.308 1.662 ( -1.458 1.458 1.458) 2.525 1.662 ( -1.458 1.458 1.458) 2.525 1.724 ( -2.790 2.790 2.790) 4.833 1.785 ( -2.268 2.268 2.268) 3.928 1.785 ( -2.268 2.268 2.268) 3.928 1.989 ( 3.013 -3.013 -3.013) 5.219 3.208 ( 0.442 -0.442 -0.442) 0.766 3.268 ( -0.857 0.857 0.857) 1.484 3.268 ( -0.857 0.857 0.857) 1.484 4.560 ( 0.586 -0.586 -0.586) 1.015 4.560 ( 0.586 -0.586 -0.586) 1.015 4.596 ( 0.990 -0.990 -0.990) 1.714 4.596 ( 0.990 -0.990 -0.990) 1.714 4.640 ( -1.482 1.482 1.482) 2.567 5.022 ( 1.012 -1.012 -1.012) 1.753 6.923 ( -1.476 1.476 1.476) 2.557 6.923 ( -1.476 1.476 1.476) 2.557 8.693 ( 0.561 -0.561 -0.561) 0.972 8.744 ( 0.547 -0.547 -0.547) 0.947 8.744 ( 0.547 -0.547 -0.547) 0.947 9.386 ( -0.275 0.275 0.275) 0.476 ======================= 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 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.751 ( -4.543 4.543 4.543) 7.869 0.751 ( -4.543 4.543 4.543) 7.869 1.251 ( 1.658 -1.658 -1.658) 2.872 1.251 ( 1.658 -1.658 -1.658) 2.872 1.255 ( -8.682 8.682 8.682) 15.037 1.413 ( -1.389 1.389 1.389) 2.406 1.707 ( -0.890 0.890 0.890) 1.542 1.707 ( -0.890 0.890 0.890) 1.542 1.814 ( -1.948 1.948 1.948) 3.373 1.841 ( 5.194 -5.194 -5.194) 8.997 1.861 ( -1.683 1.683 1.683) 2.916 1.861 ( -1.683 1.683 1.683) 2.916 3.193 ( 0.356 -0.356 -0.356) 0.616 3.295 ( -0.571 0.571 0.571) 0.988 3.295 ( -0.571 0.571 0.571) 0.988 4.542 ( 0.340 -0.340 -0.340) 0.590 4.542 ( 0.340 -0.340 -0.340) 0.590 4.564 ( 0.754 -0.754 -0.754) 1.307 4.564 ( 0.754 -0.754 -0.754) 1.307 4.698 ( -1.572 1.572 1.572) 2.722 4.980 ( 1.196 -1.196 -1.196) 2.071 6.971 ( -1.052 1.052 1.052) 1.822 6.971 ( -1.052 1.052 1.052) 1.822 8.675 ( 0.382 -0.382 -0.382) 0.661 8.726 ( 0.406 -0.406 -0.406) 0.703 8.726 ( 0.406 -0.406 -0.406) 0.703 9.395 ( -0.187 0.187 0.187) 0.323 ======================= 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 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.843 ( -0.000 0.000 0.000) 0.000 0.843 ( -0.000 0.000 0.000) 0.000 1.212 ( -0.000 0.000 0.000) 0.000 1.212 ( -0.000 0.000 0.000) 0.000 1.383 ( -0.000 0.000 0.000) 0.000 1.571 ( -0.000 0.000 0.000) 0.000 1.645 ( 0.000 -0.000 -0.000) 0.000 1.723 ( -0.000 0.000 0.000) 0.000 1.723 ( -0.000 0.000 0.000) 0.000 1.851 ( -0.000 0.000 0.000) 0.000 1.893 ( -0.000 0.000 0.000) 0.000 1.893 ( -0.000 0.000 0.000) 0.000 3.186 ( -0.000 0.000 0.000) 0.000 3.306 ( -0.000 0.000 0.000) 0.000 3.306 ( -0.000 0.000 0.000) 0.000 4.538 ( -0.000 0.000 0.000) 0.000 4.538 ( -0.000 0.000 0.000) 0.000 4.547 ( 0.000 -0.000 -0.000) 0.000 4.547 ( 0.000 -0.000 -0.000) 0.000 4.733 ( -0.000 0.000 0.000) 0.000 4.953 ( -0.000 0.000 0.000) 0.000 6.991 ( -0.000 0.000 0.000) 0.000 6.991 ( -0.000 0.000 0.000) 0.000 8.668 ( -0.000 0.000 0.000) 0.000 8.718 ( -0.000 0.000 0.000) 0.000 8.718 ( -0.000 0.000 0.000) 0.000 9.398 ( -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 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.299 ( -0.000 0.000 12.364) 12.364 0.299 ( -0.000 0.000 12.364) 12.364 0.554 ( -0.000 0.000 22.054) 22.054 1.333 ( 0.000 -0.000 -0.925) 0.925 1.346 ( 0.000 -0.000 -0.099) 0.099 1.346 ( 0.000 -0.000 -0.099) 0.099 1.604 ( -0.000 0.000 0.896) 0.896 1.624 ( -0.000 0.000 1.513) 1.513 1.624 ( -0.000 0.000 1.513) 1.513 1.723 ( -0.000 0.000 3.963) 3.963 1.723 ( -0.000 0.000 3.963) 3.963 2.071 ( 0.000 -0.000 -1.384) 1.384 3.233 ( -0.000 0.000 0.491) 0.491 3.233 ( -0.000 0.000 0.491) 0.491 3.242 ( -0.000 0.000 1.148) 1.148 4.568 ( 0.000 -0.000 -1.241) 1.241 4.568 ( 0.000 -0.000 -1.241) 1.241 4.603 ( -0.000 0.000 1.490) 1.490 4.646 ( 0.000 -0.000 -0.042) 0.042 4.646 ( 0.000 -0.000 -0.042) 0.042 5.035 ( 0.000 -0.000 -1.827) 1.827 6.854 ( 0.000 -0.000 -0.059) 0.059 6.936 ( -0.000 0.000 6.573) 6.573 8.709 ( 0.000 -0.000 -0.771) 0.771 8.771 ( -0.000 0.000 0.201) 0.201 8.771 ( -0.000 0.000 0.201) 0.201 9.332 ( 0.000 -0.000 -3.458) 3.458 ======================= 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 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.497 ( -3.868 3.868 10.364) 11.719 0.530 ( -5.397 5.397 10.864) 13.277 0.862 ( -4.409 4.409 18.082) 19.126 1.310 ( 0.763 -0.763 -1.567) 1.903 1.327 ( 1.048 -1.048 -0.930) 1.750 1.361 ( -1.340 1.340 -0.309) 1.921 1.648 ( -0.718 0.718 0.853) 1.326 1.651 ( -1.001 1.001 0.818) 1.635 1.657 ( -3.086 3.086 1.046) 4.487 1.791 ( -0.501 0.501 5.716) 5.760 1.803 ( -1.245 1.245 5.090) 5.386 2.022 ( 2.117 -2.117 -2.256) 3.748 3.225 ( 0.832 -0.832 0.568) 1.307 3.250 ( -0.714 0.714 0.657) 1.204 3.271 ( -0.681 0.681 1.462) 1.751 4.550 ( 0.065 -0.065 -1.500) 1.502 4.557 ( -0.438 0.438 -2.085) 2.175 4.595 ( 1.682 -1.682 0.663) 2.470 4.631 ( 1.107 -1.107 -0.079) 1.568 4.653 ( -0.375 0.375 1.898) 1.971 5.011 ( -0.021 0.021 -2.491) 2.491 6.873 ( -1.580 1.580 -0.074) 2.235 7.008 ( 1.597 -1.597 8.481) 8.776 8.695 ( 0.307 -0.307 -0.856) 0.959 8.758 ( 1.017 -1.017 0.383) 1.488 8.766 ( 0.635 -0.635 0.246) 0.932 9.318 ( -2.517 2.517 -4.821) 5.993 ======================= 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 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( -3.958 3.958 7.876) 9.662 0.771 ( -3.526 3.526 9.989) 11.164 1.166 ( -4.703 4.703 8.558) 10.839 1.275 ( -0.521 0.521 1.393) 1.576 1.277 ( 1.693 -1.693 -1.641) 2.902 1.397 ( -1.427 1.427 0.360) 2.050 1.673 ( -0.991 0.991 -0.487) 1.483 1.676 ( -1.486 1.486 -1.500) 2.582 1.767 ( -3.620 3.620 2.366) 5.640 1.857 ( 1.315 -1.315 -1.062) 2.141 1.867 ( -0.118 0.118 4.818) 4.821 1.936 ( 2.473 -2.473 1.393) 3.765 3.211 ( 0.910 -0.910 0.713) 1.472 3.279 ( -0.895 0.895 0.682) 1.438 3.300 ( -0.335 0.335 1.047) 1.149 4.533 ( -0.110 0.110 -1.142) 1.153 4.534 ( -0.040 0.040 -2.113) 2.114 4.568 ( 0.984 -0.984 0.481) 1.472 4.596 ( 1.544 -1.544 -0.170) 2.191 4.700 ( -0.935 0.935 2.753) 3.054 4.974 ( 0.394 -0.394 -2.803) 2.858 6.921 ( -2.257 2.257 -0.064) 3.193 7.058 ( 2.563 -2.563 7.722) 8.531 8.677 ( 0.323 -0.323 -0.640) 0.786 8.742 ( 0.893 -0.893 1.054) 1.645 8.748 ( 0.964 -0.964 0.206) 1.379 9.324 ( -2.919 2.919 -5.291) 6.711 ======================= 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 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( -1.244 1.244 4.840) 5.150 0.913 ( 1.323 -1.323 7.190) 7.430 1.175 ( -0.331 0.331 -2.964) 3.001 1.219 ( 1.053 -1.053 -1.287) 1.968 1.423 ( 0.299 -0.299 2.891) 2.922 1.500 ( -6.797 6.797 6.018) 11.341 1.652 ( 2.044 -2.044 -5.888) 6.559 1.685 ( -1.307 1.307 -2.600) 3.190 1.734 ( 2.324 -2.324 -1.569) 3.642 1.866 ( -1.567 1.567 2.448) 3.303 1.901 ( 0.719 -0.719 2.047) 2.286 1.936 ( 1.686 -1.686 2.511) 3.463 3.202 ( 0.713 -0.713 1.060) 1.463 3.304 ( -0.470 0.470 0.639) 0.921 3.309 ( 0.196 -0.196 -0.010) 0.278 4.520 ( -0.560 0.560 -1.220) 1.454 4.531 ( -0.451 0.451 -0.391) 0.748 4.556 ( 0.494 -0.494 0.603) 0.923 4.559 ( 1.136 -1.136 -0.270) 1.629 4.748 ( -0.104 0.104 2.179) 2.184 4.936 ( -0.207 0.207 -2.254) 2.273 6.970 ( -1.629 1.629 -0.030) 2.304 7.065 ( 3.314 -3.314 5.085) 6.916 8.667 ( 0.061 -0.061 -0.255) 0.269 8.728 ( 0.759 -0.759 0.108) 1.078 8.742 ( 0.745 -0.745 2.272) 2.504 9.329 ( -2.854 2.854 -5.318) 6.677 ======================= 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 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 4.283 -4.283 0.505) 6.078 0.854 ( 6.544 -6.544 0.741) 9.284 1.199 ( -2.123 2.123 -0.079) 3.004 1.223 ( -1.517 1.517 0.759) 2.276 1.396 ( 7.485 -7.485 -4.101) 11.353 1.438 ( 1.788 -1.788 -1.239) 2.816 1.677 ( -0.706 0.706 -2.685) 2.864 1.681 ( -2.089 2.089 -1.349) 3.248 1.778 ( -4.518 4.518 4.133) 7.610 1.857 ( 2.728 -2.728 0.011) 3.858 1.893 ( 2.930 -2.930 -0.150) 4.147 1.914 ( 0.693 -0.693 1.327) 1.650 3.203 ( 0.347 -0.347 1.295) 1.385 3.293 ( 0.526 -0.526 -1.035) 1.274 3.313 ( 0.366 -0.366 0.446) 0.684 4.529 ( -0.845 0.845 -0.358) 1.248 4.538 ( -0.026 0.026 -0.006) 0.038 4.546 ( -0.599 0.599 -0.024) 0.847 4.562 ( -0.257 0.257 0.660) 0.754 4.740 ( 1.961 -1.961 0.629) 2.843 4.946 ( -1.844 1.844 -0.519) 2.659 6.991 ( -0.034 0.034 0.005) 0.048 7.024 ( 3.514 -3.514 2.146) 5.413 8.669 ( -0.317 0.317 0.090) 0.457 8.718 ( 0.100 -0.100 0.010) 0.142 8.758 ( 0.725 -0.725 3.005) 3.175 9.334 ( -2.514 2.514 -4.652) 5.855 ======================= 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 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( 8.391 -8.391 -1.698) 11.988 0.695 ( 7.601 -7.601 -1.158) 10.811 1.062 ( 10.844 -10.844 -5.101) 16.162 1.279 ( -1.788 1.788 0.799) 2.652 1.286 ( -1.711 1.711 0.333) 2.443 1.406 ( 1.714 -1.714 0.401) 2.457 1.657 ( 0.084 -0.084 -1.588) 1.593 1.679 ( 0.266 -0.266 -1.195) 1.253 1.769 ( 3.567 -3.567 -1.201) 5.186 1.799 ( 3.285 -3.285 -1.410) 4.854 1.877 ( 3.194 -3.194 0.697) 4.570 1.936 ( -4.254 4.254 2.078) 6.365 3.214 ( 0.042 -0.042 1.164) 1.166 3.263 ( 0.589 -0.589 -1.370) 1.603 3.297 ( 1.145 -1.145 0.130) 1.624 4.551 ( -0.794 0.794 0.615) 1.280 4.552 ( -1.028 1.028 0.287) 1.482 4.564 ( -0.762 0.762 -0.048) 1.078 4.577 ( -0.729 0.729 -0.557) 1.172 4.694 ( 2.163 -2.163 0.909) 3.191 4.991 ( -1.865 1.865 -0.071) 2.638 6.957 ( 2.983 -2.983 0.346) 4.233 6.972 ( 1.574 -1.574 0.017) 2.226 8.683 ( -0.617 0.617 0.201) 0.896 8.724 ( -0.583 0.583 -0.035) 0.826 8.774 ( 0.658 -0.658 2.243) 2.428 9.340 ( -1.838 1.838 -2.905) 3.898 ======================= 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 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( 9.130 -9.130 -0.000) 12.912 0.478 ( 9.309 -9.309 -0.000) 13.166 0.726 ( 13.647 -13.647 -0.000) 19.300 1.319 ( -1.135 1.135 0.000) 1.605 1.328 ( -1.221 1.221 0.000) 1.727 1.370 ( 1.213 -1.213 -0.000) 1.715 1.638 ( 0.772 -0.772 -0.000) 1.092 1.643 ( 1.960 -1.960 -0.000) 2.772 1.675 ( 3.172 -3.172 -0.000) 4.486 1.725 ( 1.666 -1.666 -0.000) 2.356 1.790 ( 3.989 -3.989 -0.000) 5.641 2.031 ( -2.552 2.552 0.000) 3.609 3.225 ( -0.084 0.084 0.000) 0.119 3.239 ( 0.465 -0.465 -0.000) 0.658 3.266 ( 1.342 -1.342 -0.000) 1.899 4.576 ( -0.366 0.366 0.000) 0.518 4.576 ( -0.253 0.253 0.000) 0.358 4.580 ( -0.641 0.641 0.000) 0.906 4.592 ( -1.755 1.755 0.000) 2.483 4.663 ( 1.151 -1.151 -0.000) 1.628 5.028 ( -1.253 1.253 0.000) 1.772 6.898 ( 1.915 -1.915 -0.000) 2.708 6.923 ( 2.232 -2.232 -0.000) 3.156 8.700 ( -0.666 0.666 0.000) 0.942 8.742 ( -0.856 0.856 0.000) 1.210 8.776 ( 0.385 -0.385 -0.000) 0.544 9.355 ( -0.940 0.940 0.000) 1.330 ======================= 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 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( -0.000 0.000 11.831) 11.831 0.593 ( -0.000 0.000 11.831) 11.831 1.048 ( -0.000 0.000 18.497) 18.497 1.301 ( 0.000 -0.000 -1.625) 1.625 1.325 ( 0.000 -0.000 -1.956) 1.956 1.325 ( 0.000 -0.000 -1.956) 1.956 1.632 ( -0.000 0.000 1.246) 1.246 1.647 ( -0.000 0.000 0.685) 0.685 1.647 ( -0.000 0.000 0.685) 0.685 1.865 ( -0.000 0.000 6.719) 6.719 1.865 ( -0.000 0.000 6.719) 6.719 2.016 ( 0.000 -0.000 -3.183) 3.183 3.251 ( -0.000 0.000 0.935) 0.935 3.251 ( -0.000 0.000 0.935) 0.935 3.277 ( -0.000 0.000 1.602) 1.602 4.530 ( 0.000 -0.000 -1.748) 1.748 4.530 ( 0.000 -0.000 -1.748) 1.748 4.643 ( 0.000 -0.000 -0.197) 0.197 4.643 ( 0.000 -0.000 -0.197) 0.197 4.649 ( -0.000 0.000 2.176) 2.176 4.976 ( 0.000 -0.000 -2.900) 2.900 6.852 ( 0.000 -0.000 -0.084) 0.084 7.158 ( -0.000 0.000 11.210) 11.210 8.688 ( 0.000 -0.000 -0.884) 0.884 8.777 ( -0.000 0.000 0.298) 0.298 8.777 ( -0.000 0.000 0.298) 0.298 9.206 ( 0.000 -0.000 -6.750) 6.750 ======================= 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 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( -1.619 1.619 10.408) 10.657 0.791 ( -4.192 4.192 10.441) 12.007 1.247 ( 1.232 -1.232 7.882) 8.072 1.272 ( -0.788 0.788 2.030) 2.316 1.282 ( 0.855 -0.855 -3.072) 3.301 1.340 ( -2.803 2.803 0.410) 3.985 1.633 ( -0.165 0.165 -0.901) 0.930 1.658 ( -0.150 0.150 0.195) 0.288 1.713 ( -3.267 3.267 2.187) 5.112 1.902 ( 2.650 -2.650 -0.167) 3.751 1.938 ( 0.410 -0.410 5.582) 5.612 1.981 ( -0.098 0.098 1.352) 1.359 3.248 ( 0.961 -0.961 1.215) 1.823 3.270 ( -0.589 0.589 0.980) 1.286 3.304 ( -0.416 0.416 1.090) 1.239 4.509 ( -0.005 0.005 -1.718) 1.718 4.512 ( -0.233 0.233 -1.466) 1.503 4.609 ( 1.642 -1.642 0.449) 2.365 4.626 ( 1.079 -1.079 -0.241) 1.545 4.702 ( -1.386 1.386 2.020) 2.815 4.940 ( 0.040 -0.040 -3.069) 3.069 6.872 ( -1.589 1.589 -0.073) 2.248 7.253 ( 3.371 -3.371 10.926) 11.920 8.675 ( 0.191 -0.191 -0.676) 0.728 8.772 ( 0.683 -0.683 0.260) 1.000 8.776 ( 0.401 -0.401 1.201) 1.329 9.159 ( -3.066 3.066 -7.931) 9.039 ======================= 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 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( -1.164 1.164 8.010) 8.178 1.002 ( -2.983 2.983 8.629) 9.605 1.183 ( 3.273 -3.273 -1.325) 4.815 1.218 ( 0.883 -0.883 -3.486) 3.703 1.367 ( -4.536 4.536 -1.717) 6.641 1.477 ( -2.337 2.337 7.954) 8.613 1.626 ( -0.760 0.760 -1.936) 2.214 1.642 ( 1.345 -1.345 -1.682) 2.539 1.782 ( 3.662 -3.662 -3.300) 6.140 1.826 ( -3.534 3.534 1.962) 5.369 1.968 ( 1.575 -1.575 3.123) 3.837 2.006 ( 1.173 -1.173 2.520) 3.017 3.240 ( 1.001 -1.001 1.498) 2.061 3.298 ( -0.728 0.728 0.826) 1.321 3.313 ( 0.206 -0.206 -0.007) 0.292 4.494 ( -0.302 0.302 -1.197) 1.271 4.509 ( -0.658 0.658 -0.753) 1.197 4.584 ( 1.033 -1.033 0.702) 1.620 4.590 ( 1.562 -1.562 -0.241) 2.222 4.763 ( -1.281 1.281 2.375) 2.987 4.899 ( 0.176 -0.176 -3.119) 3.129 6.920 ( -2.279 2.279 -0.042) 3.223 7.255 ( 5.581 -5.581 7.426) 10.837 8.665 ( 0.106 -0.106 -0.351) 0.382 8.753 ( 1.040 -1.040 0.155) 1.480 8.796 ( 0.449 -0.449 3.495) 3.552 9.152 ( -4.404 4.404 -8.228) 10.320 ======================= 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 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 2.908 -2.908 2.996) 5.088 1.043 ( 6.719 -6.719 1.844) 9.679 1.156 ( -2.540 2.540 2.390) 4.315 1.188 ( -1.434 1.434 -1.092) 2.303 1.434 ( -1.039 1.039 -2.752) 3.120 1.508 ( 4.569 -4.569 -1.844) 6.720 1.617 ( -2.273 2.273 1.618) 3.599 1.625 ( -1.034 1.034 -1.624) 2.185 1.728 ( -1.455 1.455 0.525) 2.123 1.912 ( -1.758 1.758 1.109) 2.723 1.936 ( 2.838 -2.838 0.747) 4.083 1.974 ( 2.982 -2.982 0.706) 4.276 3.236 ( 0.826 -0.826 1.387) 1.813 3.296 ( 0.693 -0.693 -0.837) 1.289 3.320 ( -0.284 0.284 0.454) 0.606 4.498 ( -0.938 0.938 -0.519) 1.424 4.524 ( -0.925 0.925 -0.141) 1.316 4.553 ( 1.134 -1.134 -0.149) 1.611 4.574 ( 0.502 -0.502 0.556) 0.902 4.794 ( 1.367 -1.367 1.417) 2.397 4.883 ( -2.089 2.089 -1.681) 3.399 6.970 ( -1.653 1.653 -0.010) 2.337 7.174 ( 5.947 -5.947 2.956) 8.915 8.663 ( -0.160 0.160 -0.065) 0.235 8.730 ( 0.831 -0.831 0.049) 1.176 8.823 ( 1.180 -1.180 3.473) 3.853 9.179 ( -4.815 4.815 -5.437) 8.714 ======================= 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 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( 6.063 -6.063 -0.000) 8.575 0.865 ( 8.449 -8.449 -0.000) 11.949 1.234 ( -2.356 2.356 0.000) 3.331 1.236 ( -2.189 2.189 0.000) 3.096 1.271 ( 8.518 -8.518 -0.000) 12.046 1.459 ( 1.869 -1.869 -0.000) 2.644 1.638 ( -0.760 0.760 0.000) 1.075 1.657 ( -1.125 1.125 0.000) 1.591 1.832 ( -5.112 5.112 0.000) 7.230 1.856 ( 3.793 -3.793 -0.000) 5.364 1.889 ( 4.097 -4.097 -0.000) 5.795 1.933 ( 0.811 -0.811 -0.000) 1.147 3.230 ( 0.467 -0.467 -0.000) 0.660 3.270 ( 0.781 -0.781 -0.000) 1.104 3.320 ( 0.529 -0.529 -0.000) 0.748 4.524 ( -1.344 1.344 0.000) 1.901 4.538 ( -0.023 0.023 0.000) 0.032 4.546 ( -0.863 0.863 0.000) 1.220 4.570 ( 0.108 -0.108 -0.000) 0.153 4.752 ( 2.206 -2.206 -0.000) 3.120 4.936 ( -2.486 2.486 0.000) 3.516 6.992 ( -0.048 0.048 0.000) 0.067 7.057 ( 4.826 -4.826 -0.000) 6.825 8.670 ( -0.449 0.449 0.000) 0.635 8.718 ( 0.142 -0.142 -0.000) 0.201 8.814 ( 1.225 -1.225 -0.000) 1.733 9.251 ( -3.661 3.661 0.000) 5.178 ======================= 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 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( -0.000 0.000 10.299) 10.299 0.863 ( -0.000 0.000 10.299) 10.299 1.242 ( 0.000 -0.000 -4.959) 4.959 1.242 ( 0.000 -0.000 -4.959) 4.959 1.262 ( 0.000 -0.000 -1.389) 1.389 1.438 ( -0.000 0.000 13.608) 13.608 1.658 ( -0.000 0.000 0.867) 0.867 1.663 ( -0.000 0.000 0.579) 0.579 1.663 ( -0.000 0.000 0.579) 0.579 1.912 ( 0.000 -0.000 -5.483) 5.483 2.007 ( -0.000 0.000 4.444) 4.444 2.007 ( -0.000 0.000 4.444) 4.444 3.275 ( -0.000 0.000 0.909) 0.909 3.275 ( -0.000 0.000 0.909) 0.909 3.312 ( -0.000 0.000 1.118) 1.118 4.491 ( 0.000 -0.000 -1.273) 1.273 4.491 ( 0.000 -0.000 -1.273) 1.273 4.637 ( 0.000 -0.000 -0.226) 0.226 4.637 ( 0.000 -0.000 -0.226) 0.226 4.698 ( -0.000 0.000 1.585) 1.585 4.909 ( 0.000 -0.000 -2.308) 2.308 6.850 ( 0.000 -0.000 -0.059) 0.059 7.435 ( -0.000 0.000 10.385) 10.385 8.671 ( 0.000 -0.000 -0.453) 0.453 8.784 ( -0.000 0.000 0.221) 0.221 8.784 ( -0.000 0.000 0.221) 0.221 9.027 ( 0.000 -0.000 -7.218) 7.218 ======================= 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 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.988 ( -0.504 0.504 8.822) 8.851 1.020 ( -2.787 2.787 8.066) 8.978 1.171 ( 0.154 -0.154 -6.163) 6.167 1.204 ( -2.009 2.009 -4.096) 4.985 1.248 ( -0.335 0.335 -1.955) 2.011 1.571 ( 0.898 -0.898 9.225) 9.312 1.618 ( 1.228 -1.228 -0.305) 1.763 1.661 ( 0.756 -0.756 -0.006) 1.070 1.751 ( -3.871 3.871 0.860) 5.542 1.808 ( 2.362 -2.362 -5.289) 6.256 2.035 ( 1.062 -1.062 2.159) 2.629 2.048 ( 0.202 -0.202 1.886) 1.907 3.276 ( 0.594 -0.594 0.829) 1.180 3.291 ( -0.546 0.546 0.539) 0.941 3.320 ( 0.225 -0.225 0.239) 0.398 4.479 ( 0.004 -0.004 -0.694) 0.694 4.486 ( -0.500 0.500 -0.615) 0.937 4.617 ( 1.118 -1.118 0.199) 1.594 4.621 ( 1.085 -1.085 -0.140) 1.540 4.740 ( -1.901 1.901 0.937) 2.846 4.880 ( 0.535 -0.535 -1.538) 1.714 6.870 ( -1.597 1.597 -0.030) 2.258 7.474 ( 4.918 -4.918 5.720) 9.004 8.664 ( 0.151 -0.151 -0.228) 0.313 8.777 ( 0.716 -0.716 0.112) 1.018 8.824 ( -2.169 2.169 2.948) 4.255 8.967 ( -1.717 1.717 -6.893) 7.309 ======================= 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 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( 2.084 -2.084 -0.000) 2.947 1.119 ( -1.432 1.432 0.000) 2.025 1.128 ( -1.968 1.968 0.000) 2.783 1.190 ( 3.323 -3.323 -0.000) 4.700 1.308 ( -6.426 6.426 0.000) 9.087 1.599 ( 3.551 -3.551 -0.000) 5.021 1.601 ( -0.108 0.108 0.000) 0.153 1.615 ( 0.414 -0.414 -0.000) 0.586 1.726 ( 1.185 -1.185 -0.000) 1.676 1.851 ( -3.604 3.604 0.000) 5.097 2.007 ( 2.250 -2.250 -0.000) 3.182 2.037 ( 1.642 -1.642 -0.000) 2.322 3.266 ( 0.783 -0.783 -0.000) 1.107 3.308 ( 0.682 -0.682 -0.000) 0.965 3.310 ( -0.689 0.689 0.000) 0.974 4.479 ( -0.389 0.389 0.000) 0.550 4.500 ( -0.899 0.899 0.000) 1.272 4.587 ( 1.569 -1.569 -0.000) 2.219 4.594 ( 0.889 -0.889 -0.000) 1.258 4.805 ( -2.696 2.696 0.000) 3.812 4.845 ( 1.396 -1.396 -0.000) 1.975 6.920 ( -2.288 2.288 0.000) 3.236 7.356 ( 6.943 -6.943 -0.000) 9.819 8.661 ( 0.017 -0.017 -0.000) 0.024 8.755 ( 1.072 -1.072 -0.000) 1.516 8.884 ( 1.414 -1.414 -0.000) 2.000 8.998 ( -6.332 6.332 0.000) 8.954 ======================= 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 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( -0.000 0.000 0.000) 0.000 1.075 ( -0.000 0.000 0.000) 0.000 1.095 ( 0.000 -0.000 -0.000) 0.000 1.095 ( 0.000 -0.000 -0.000) 0.000 1.244 ( -0.000 0.000 0.000) 0.000 1.667 ( -0.000 0.000 0.000) 0.000 1.669 ( -0.000 0.000 0.000) 0.000 1.671 ( -0.000 0.000 0.000) 0.000 1.671 ( -0.000 0.000 0.000) 0.000 1.783 ( 0.000 -0.000 -0.000) 0.000 2.062 ( -0.000 0.000 0.000) 0.000 2.062 ( -0.000 0.000 0.000) 0.000 3.287 ( -0.000 0.000 0.000) 0.000 3.287 ( -0.000 0.000 0.000) 0.000 3.326 ( -0.000 0.000 0.000) 0.000 4.475 ( -0.000 0.000 0.000) 0.000 4.475 ( -0.000 0.000 0.000) 0.000 4.634 ( -0.000 0.000 0.000) 0.000 4.634 ( -0.000 0.000 0.000) 0.000 4.718 ( -0.000 0.000 0.000) 0.000 4.879 ( -0.000 0.000 0.000) 0.000 6.850 ( -0.000 0.000 0.000) 0.000 7.578 ( -0.000 0.000 0.000) 0.000 8.666 ( -0.000 0.000 0.000) 0.000 8.787 ( -0.000 0.000 0.000) 0.000 8.787 ( -0.000 0.000 0.000) 0.000 8.923 ( -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 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( -0.000 6.362 10.525) 12.298 0.700 ( -0.000 6.911 9.415) 11.679 1.098 ( -0.000 4.658 15.119) 15.820 1.276 ( 0.000 -1.676 -2.274) 2.825 1.299 ( 0.000 -2.071 -1.235) 2.411 1.379 ( -0.000 3.681 -0.852) 3.778 1.651 ( 0.000 1.171 -1.574) 1.962 1.656 ( -0.000 0.030 0.841) 0.842 1.717 ( -0.000 5.285 2.331) 5.777 1.862 ( -0.000 -0.064 6.950) 6.950 1.876 ( -0.000 0.861 1.934) 2.117 1.972 ( 0.000 -3.371 -1.334) 3.626 3.234 ( -0.000 -0.698 0.871) 1.116 3.255 ( -0.000 0.397 0.898) 0.982 3.298 ( -0.000 1.122 1.187) 1.633 4.533 ( 0.000 0.212 -1.722) 1.735 4.533 ( 0.000 0.136 -1.937) 1.941 4.591 ( 0.000 -2.312 0.277) 2.328 4.602 ( 0.000 -2.338 0.809) 2.474 4.699 ( -0.000 2.177 1.803) 2.826 4.974 ( 0.000 -0.577 -2.962) 3.018 6.896 ( -0.000 3.668 -0.287) 3.679 7.097 ( -0.000 -3.775 9.649) 10.361 8.682 ( 0.000 -0.432 -0.771) 0.884 8.741 ( 0.000 -1.838 0.659) 1.953 8.788 ( -0.000 0.837 0.565) 1.009 9.263 ( 0.000 2.393 -6.266) 6.708 ======================= 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 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( 1.371 5.905 7.719) 9.815 0.905 ( -1.967 4.424 9.103) 10.310 1.201 ( 2.451 -1.883 -1.858) 3.607 1.249 ( 1.060 -2.359 -1.298) 2.894 1.341 ( -5.298 4.880 7.430) 10.349 1.421 ( -0.462 3.538 0.219) 3.575 1.640 ( -1.043 0.206 -2.918) 3.105 1.665 ( -0.243 -0.560 0.748) 0.965 1.805 ( 1.930 -3.745 -4.442) 6.122 1.824 ( -1.184 4.648 1.876) 5.150 1.935 ( 1.307 0.176 4.682) 4.865 1.961 ( 0.231 -1.492 2.904) 3.273 3.230 ( 1.311 -0.344 1.204) 1.813 3.282 ( -1.145 0.466 0.903) 1.530 3.317 ( 0.283 0.467 0.361) 0.655 4.511 ( -0.165 -0.042 -1.709) 1.718 4.523 ( -0.212 0.798 -0.879) 1.206 4.562 ( 0.170 -2.055 -0.058) 2.063 4.588 ( 0.730 -1.339 1.005) 1.827 4.749 ( 0.162 2.128 2.198) 3.063 4.927 ( -0.349 -1.234 -3.137) 3.389 6.943 ( -0.557 3.731 -0.598) 3.820 7.146 ( 2.364 -3.781 8.388) 9.500 8.669 ( 0.066 -0.292 -0.477) 0.563 8.736 ( 0.100 -1.138 1.599) 1.965 8.793 ( 2.411 1.106 0.936) 2.813 9.227 ( -3.972 1.018 -7.059) 8.163 ======================= 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 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( 3.943 0.000 3.943) 5.577 1.027 ( 5.576 0.000 5.576) 7.885 1.133 ( -1.519 -0.000 -1.519) 2.149 1.210 ( -0.067 -0.000 -0.067) 0.095 1.433 ( -1.919 0.000 -1.919) 2.714 1.542 ( -0.402 0.000 -0.402) 0.568 1.584 ( -1.065 -0.000 -1.065) 1.506 1.667 ( 0.124 -0.000 0.124) 0.175 1.706 ( -0.962 -0.000 -0.962) 1.361 1.911 ( 1.146 0.000 1.146) 1.621 1.918 ( 0.608 -0.000 0.608) 0.860 1.979 ( 2.677 -0.000 2.677) 3.785 3.227 ( 1.445 0.000 1.445) 2.044 3.305 ( -0.064 0.000 -0.064) 0.091 3.313 ( 0.109 0.000 0.109) 0.153 4.500 ( -0.953 0.000 -0.953) 1.347 4.534 ( -0.164 -0.000 -0.164) 0.232 4.538 ( -0.341 0.000 -0.341) 0.482 4.581 ( 1.297 0.000 1.297) 1.834 4.782 ( 1.365 0.000 1.365) 1.931 4.895 ( -2.064 0.000 -2.064) 2.919 6.968 ( -0.718 0.000 -0.718) 1.015 7.158 ( 5.458 -0.000 5.458) 7.719 8.663 ( -0.131 0.000 -0.131) 0.186 8.742 ( 1.265 0.000 1.265) 1.788 8.788 ( 2.187 0.000 2.187) 3.092 9.214 ( -6.536 0.000 -6.536) 9.244 ======================= 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 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( -0.000 4.239 9.034) 9.979 0.929 ( -0.000 4.367 9.227) 10.208 1.213 ( 0.000 -1.647 -3.027) 3.446 1.264 ( 0.000 -0.796 -1.650) 1.832 1.291 ( 0.000 3.605 -3.850) 5.274 1.440 ( -0.000 0.557 10.301) 10.316 1.606 ( 0.000 -1.146 -1.773) 2.111 1.678 ( -0.000 0.920 0.806) 1.223 1.769 ( -0.000 5.443 1.665) 5.692 1.831 ( 0.000 -5.475 -4.102) 6.841 2.003 ( -0.000 -1.239 2.103) 2.441 2.006 ( -0.000 0.022 4.489) 4.489 3.263 ( -0.000 -0.634 1.402) 1.539 3.279 ( -0.000 0.333 0.891) 0.951 3.317 ( -0.000 0.293 0.317) 0.431 4.492 ( 0.000 -0.009 -1.310) 1.310 4.500 ( 0.000 0.737 -0.977) 1.224 4.591 ( 0.000 -2.586 -0.140) 2.589 4.622 ( 0.000 -1.006 0.798) 1.285 4.741 ( -0.000 2.466 1.475) 2.873 4.901 ( 0.000 -0.802 -2.751) 2.866 6.891 ( -0.000 3.143 -0.129) 3.145 7.337 ( -0.000 -6.479 8.881) 10.994 8.667 ( 0.000 -0.241 -0.435) 0.498 8.778 ( -0.000 -0.666 2.608) 2.692 8.800 ( -0.000 1.302 0.414) 1.366 9.076 ( 0.000 2.878 -8.562) 9.033 ======================= 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 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( 2.745 2.333 6.441) 7.380 1.092 ( -1.962 2.408 4.761) 5.685 1.154 ( 1.965 -1.667 -1.346) 2.907 1.215 ( 2.962 -0.065 -1.036) 3.139 1.319 ( -5.583 3.393 -4.209) 7.772 1.546 ( -1.295 -0.608 4.726) 4.937 1.571 ( -0.683 -1.465 -1.616) 2.285 1.673 ( 2.970 0.740 -1.625) 3.466 1.722 ( 0.313 -3.526 -0.911) 3.655 1.866 ( -1.660 5.191 0.996) 5.540 1.980 ( 1.009 -3.747 0.449) 3.906 2.039 ( 1.525 -0.242 2.042) 2.560 3.264 ( 1.310 -0.292 1.303) 1.871 3.301 ( -0.901 0.272 0.560) 1.095 3.313 ( 0.309 -0.235 -0.583) 0.701 4.481 ( -0.337 0.101 -0.652) 0.741 4.508 ( -0.405 1.482 -0.317) 1.569 4.558 ( -0.050 -2.517 -0.164) 2.523 4.615 ( 1.676 -0.130 0.890) 1.902 4.794 ( -1.111 2.025 1.461) 2.733 4.856 ( -0.028 -1.296 -2.326) 2.663 6.934 ( -0.857 2.771 -0.173) 2.906 7.315 ( 3.932 -5.650 4.355) 8.145 8.661 ( -0.024 -0.071 -0.155) 0.172 8.783 ( 3.358 0.746 1.144) 3.625 8.839 ( -0.310 -0.519 3.706) 3.755 9.035 ( -5.369 2.426 -7.584) 9.603 ======================= 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 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( 6.978 -2.038 -0.000) 7.270 1.045 ( 5.190 -5.629 -0.000) 7.656 1.173 ( -1.496 1.482 0.000) 2.105 1.212 ( 0.014 3.284 0.000) 3.284 1.376 ( -4.076 -1.812 -0.000) 4.461 1.488 ( 4.190 -3.593 -0.000) 5.520 1.601 ( -3.036 -0.507 0.000) 3.078 1.664 ( 2.147 3.648 0.000) 4.233 1.719 ( -3.116 1.277 0.000) 3.367 1.908 ( 1.615 -5.487 -0.000) 5.719 1.941 ( -0.394 3.555 0.000) 3.576 2.012 ( 4.085 -0.509 -0.000) 4.117 3.255 ( 1.455 -0.047 -0.000) 1.456 3.290 ( 0.810 -0.636 -0.000) 1.030 3.320 ( -0.515 0.129 0.000) 0.531 4.489 ( -1.126 0.294 0.000) 1.164 4.531 ( -0.301 -1.916 -0.000) 1.939 4.534 ( -0.438 1.982 0.000) 2.030 4.601 ( 1.938 0.611 0.000) 2.032 4.800 ( 1.541 -2.252 -0.000) 2.728 4.865 ( -3.023 2.099 0.000) 3.680 6.960 ( -1.070 -0.693 -0.000) 1.275 7.233 ( 7.022 -0.481 -0.000) 7.039 8.662 ( -0.221 0.129 0.000) 0.256 8.756 ( 3.234 0.811 0.000) 3.334 8.841 ( 0.899 -1.914 -0.000) 2.115 9.101 ( -8.015 1.577 0.000) 8.169 ======================= 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 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( -0.000 0.424 0.000) 0.424 1.115 ( -0.000 2.758 0.000) 2.758 1.129 ( -0.000 2.357 -0.000) 2.357 1.163 ( -0.000 4.699 -0.000) 4.699 1.238 ( 0.000 -0.374 0.000) 0.374 1.582 ( 0.000 -2.960 0.000) 2.960 1.619 ( 0.000 -3.396 0.000) 3.396 1.676 ( -0.000 0.026 -0.000) 0.026 1.747 ( 0.000 -2.292 -0.000) 2.292 1.790 ( -0.000 5.638 0.000) 5.638 2.030 ( 0.000 -2.772 0.000) 2.772 2.063 ( -0.000 0.006 0.000) 0.006 3.286 ( 0.000 -0.036 0.000) 0.036 3.291 ( -0.000 0.312 0.000) 0.312 3.317 ( 0.000 -0.619 -0.000) 0.619 4.475 ( 0.000 -0.003 0.000) 0.003 4.487 ( -0.000 1.052 0.000) 1.052 4.589 ( 0.000 -2.689 0.000) 2.689 4.634 ( 0.000 -0.023 0.000) 0.023 4.761 ( -0.000 2.514 0.000) 2.514 4.863 ( 0.000 -1.277 0.000) 1.277 6.889 ( -0.000 3.000 0.000) 3.000 7.458 ( 0.000 -7.905 0.000) 7.905 8.661 ( 0.000 -0.170 0.000) 0.170 8.806 ( -0.000 1.499 0.000) 1.499 8.868 ( -0.000 4.818 -0.000) 4.818 8.902 ( 0.000 -1.639 0.000) 1.639 ======================= 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 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( -0.000 -0.000 0.000) 0.000 1.165 ( 0.000 -0.371 0.000) 0.371 1.165 ( -0.000 0.371 0.000) 0.371 1.232 ( -0.000 -0.000 0.000) 0.000 1.242 ( 0.000 -0.000 -0.000) 0.000 1.551 ( 0.000 -1.075 0.000) 1.075 1.551 ( -0.000 1.075 0.000) 1.075 1.661 ( 0.000 0.000 -0.000) 0.000 1.721 ( -0.000 0.000 0.000) 0.000 1.929 ( 0.000 -5.376 0.000) 5.376 1.929 ( -0.000 5.376 0.000) 5.376 2.063 ( -0.000 -0.000 0.000) 0.000 3.286 ( -0.000 -0.000 0.000) 0.000 3.302 ( 0.000 -0.574 -0.000) 0.574 3.302 ( -0.000 0.574 0.000) 0.574 4.475 ( -0.000 -0.000 0.000) 0.000 4.527 ( 0.000 -2.208 0.000) 2.208 4.527 ( -0.000 2.208 0.000) 2.208 4.633 ( 0.000 -0.000 0.000) 0.000 4.820 ( 0.000 -2.217 0.000) 2.217 4.820 ( -0.000 2.217 0.000) 2.217 6.947 ( 0.000 -0.000 0.000) 0.000 7.329 ( -0.000 0.000 0.000) 0.000 8.660 ( -0.000 -0.000 0.000) 0.000 8.853 ( 0.000 -2.209 0.000) 2.209 8.853 ( -0.000 2.209 0.000) 2.209 8.937 ( -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 29.134 29.134 29.134 0.000 -0.000 -0.000 3/13824 20.0 7.186 7.186 7.186 0.000 -0.000 -0.000 3/13824 30.0 4.160 4.160 4.160 0.000 -0.000 -0.000 3/13824 40.0 2.941 2.941 2.941 0.000 -0.000 -0.000 3/13824 50.0 2.286 2.286 2.286 0.000 -0.000 -0.000 3/13824 60.0 1.879 1.879 1.879 0.000 -0.000 -0.000 3/13824 70.0 1.603 1.603 1.603 0.000 -0.000 -0.000 3/13824 80.0 1.402 1.402 1.402 0.000 -0.000 -0.000 3/13824 90.0 1.250 1.250 1.250 0.000 -0.000 -0.000 3/13824 100.0 1.130 1.130 1.130 0.000 -0.000 -0.000 3/13824 110.0 1.033 1.033 1.033 0.000 -0.000 -0.000 3/13824 120.0 0.952 0.952 0.952 0.000 -0.000 -0.000 3/13824 130.0 0.884 0.884 0.884 0.000 -0.000 -0.000 3/13824 140.0 0.825 0.825 0.825 0.000 -0.000 -0.000 3/13824 150.0 0.775 0.775 0.775 0.000 -0.000 -0.000 3/13824 160.0 0.730 0.730 0.730 0.000 -0.000 -0.000 3/13824 170.0 0.690 0.690 0.690 0.000 -0.000 -0.000 3/13824 180.0 0.655 0.655 0.655 0.000 -0.000 -0.000 3/13824 190.0 0.623 0.623 0.623 0.000 -0.000 -0.000 3/13824 200.0 0.594 0.594 0.594 0.000 -0.000 -0.000 3/13824 210.0 0.568 0.568 0.568 0.000 -0.000 -0.000 3/13824 220.0 0.544 0.544 0.544 0.000 -0.000 -0.000 3/13824 230.0 0.522 0.522 0.522 0.000 -0.000 -0.000 3/13824 240.0 0.502 0.502 0.502 0.000 -0.000 -0.000 3/13824 250.0 0.483 0.483 0.483 0.000 -0.000 -0.000 3/13824 260.0 0.466 0.466 0.466 0.000 -0.000 -0.000 3/13824 270.0 0.449 0.449 0.449 0.000 -0.000 -0.000 3/13824 280.0 0.434 0.434 0.434 0.000 -0.000 -0.000 3/13824 290.0 0.420 0.420 0.420 0.000 -0.000 -0.000 3/13824 300.0 0.407 0.407 0.407 0.000 -0.000 -0.000 3/13824 310.0 0.395 0.395 0.395 0.000 -0.000 -0.000 3/13824 320.0 0.383 0.383 0.383 0.000 -0.000 -0.000 3/13824 330.0 0.372 0.372 0.372 0.000 -0.000 -0.000 3/13824 340.0 0.362 0.362 0.362 0.000 -0.000 -0.000 3/13824 350.0 0.352 0.352 0.352 0.000 -0.000 -0.000 3/13824 360.0 0.342 0.342 0.342 0.000 -0.000 -0.000 3/13824 370.0 0.334 0.334 0.334 0.000 -0.000 -0.000 3/13824 380.0 0.325 0.325 0.325 0.000 -0.000 -0.000 3/13824 390.0 0.317 0.317 0.317 0.000 -0.000 -0.000 3/13824 400.0 0.310 0.310 0.310 0.000 -0.000 -0.000 3/13824 410.0 0.303 0.303 0.303 0.000 -0.000 -0.000 3/13824 420.0 0.296 0.296 0.296 0.000 -0.000 -0.000 3/13824 430.0 0.289 0.289 0.289 0.000 -0.000 -0.000 3/13824 440.0 0.283 0.283 0.283 0.000 -0.000 -0.000 3/13824 450.0 0.277 0.277 0.277 0.000 -0.000 -0.000 3/13824 460.0 0.271 0.271 0.271 0.000 -0.000 -0.000 3/13824 470.0 0.265 0.265 0.265 0.000 -0.000 -0.000 3/13824 480.0 0.260 0.260 0.260 0.000 -0.000 -0.000 3/13824 490.0 0.255 0.255 0.255 0.000 -0.000 -0.000 3/13824 500.0 0.250 0.250 0.250 0.000 -0.000 -0.000 3/13824 510.0 0.245 0.245 0.245 0.000 -0.000 -0.000 3/13824 520.0 0.241 0.241 0.241 0.000 -0.000 -0.000 3/13824 530.0 0.236 0.236 0.236 0.000 -0.000 -0.000 3/13824 540.0 0.232 0.232 0.232 0.000 -0.000 -0.000 3/13824 550.0 0.228 0.228 0.228 0.000 -0.000 -0.000 3/13824 560.0 0.224 0.224 0.224 0.000 -0.000 -0.000 3/13824 570.0 0.220 0.220 0.220 0.000 -0.000 -0.000 3/13824 580.0 0.217 0.217 0.217 0.000 -0.000 -0.000 3/13824 590.0 0.213 0.213 0.213 0.000 -0.000 -0.000 3/13824 600.0 0.210 0.210 0.210 0.000 -0.000 -0.000 3/13824 610.0 0.206 0.206 0.206 0.000 -0.000 -0.000 3/13824 620.0 0.203 0.203 0.203 0.000 -0.000 -0.000 3/13824 630.0 0.200 0.200 0.200 0.000 -0.000 -0.000 3/13824 640.0 0.197 0.197 0.197 0.000 -0.000 -0.000 3/13824 650.0 0.194 0.194 0.194 0.000 -0.000 -0.000 3/13824 660.0 0.191 0.191 0.191 0.000 -0.000 -0.000 3/13824 670.0 0.188 0.188 0.188 0.000 -0.000 -0.000 3/13824 680.0 0.186 0.186 0.186 0.000 -0.000 -0.000 3/13824 690.0 0.183 0.183 0.183 0.000 -0.000 -0.000 3/13824 700.0 0.180 0.180 0.180 0.000 -0.000 -0.000 3/13824 710.0 0.178 0.178 0.178 0.000 -0.000 -0.000 3/13824 720.0 0.176 0.176 0.176 0.000 -0.000 -0.000 3/13824 730.0 0.173 0.173 0.173 0.000 -0.000 -0.000 3/13824 740.0 0.171 0.171 0.171 0.000 -0.000 -0.000 3/13824 750.0 0.169 0.169 0.169 0.000 -0.000 -0.000 3/13824 760.0 0.167 0.167 0.167 0.000 -0.000 -0.000 3/13824 770.0 0.164 0.164 0.164 0.000 -0.000 -0.000 3/13824 780.0 0.162 0.162 0.162 0.000 -0.000 -0.000 3/13824 790.0 0.160 0.160 0.160 0.000 -0.000 -0.000 3/13824 800.0 0.158 0.158 0.158 0.000 -0.000 -0.000 3/13824 810.0 0.156 0.156 0.156 0.000 -0.000 -0.000 3/13824 820.0 0.155 0.155 0.155 0.000 -0.000 -0.000 3/13824 830.0 0.153 0.153 0.153 0.000 -0.000 -0.000 3/13824 840.0 0.151 0.151 0.151 0.000 -0.000 -0.000 3/13824 850.0 0.149 0.149 0.149 0.000 -0.000 -0.000 3/13824 860.0 0.148 0.148 0.148 0.000 -0.000 -0.000 3/13824 870.0 0.146 0.146 0.146 0.000 -0.000 -0.000 3/13824 880.0 0.144 0.144 0.144 0.000 -0.000 -0.000 3/13824 890.0 0.143 0.143 0.143 0.000 -0.000 -0.000 3/13824 900.0 0.141 0.141 0.141 0.000 -0.000 -0.000 3/13824 910.0 0.140 0.140 0.140 0.000 -0.000 -0.000 3/13824 920.0 0.138 0.138 0.138 0.000 -0.000 -0.000 3/13824 930.0 0.137 0.137 0.137 0.000 -0.000 -0.000 3/13824 940.0 0.135 0.135 0.135 0.000 -0.000 -0.000 3/13824 950.0 0.134 0.134 0.134 0.000 -0.000 -0.000 3/13824 960.0 0.133 0.133 0.133 0.000 -0.000 -0.000 3/13824 970.0 0.131 0.131 0.131 0.000 -0.000 -0.000 3/13824 980.0 0.130 0.130 0.130 0.000 -0.000 -0.000 3/13824 990.0 0.129 0.129 0.129 0.000 -0.000 -0.000 3/13824 1000.0 0.127 0.127 0.127 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 20:14:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|