----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 20:58:33]------------------------- 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 5.395646869999999 5.395646869999999 b 5.395646869999999 0.000000000000000 5.395646869999999 c 5.395646869999999 5.395646869999999 0.000000000000000 Atomic positions (fractional): *1 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 2 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 *3 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 *4 Br 0.24309127721010 0.75690872278990 0.24309127721010 79.904 5 Br 0.75690872278990 0.24309127721010 0.75690872278990 79.904 6 Br 0.24309127721010 0.75690872278990 0.75690872278990 79.904 7 Br 0.24309127721010 0.24309127721010 0.75690872278990 79.904 8 Br 0.75690872278990 0.24309127721010 0.24309127721010 79.904 9 Br 0.75690872278990 0.75690872278990 0.24309127721010 79.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.791293739999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.791293739999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.791293739999999 Atomic positions (fractional): *1 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 1 2 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 2 3 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 1 4 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 2 5 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 1 6 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 2 7 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 1 8 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 2 *9 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 > 3 10 Sn 0.00000000000000 0.50000000000000 0.50000000000000 118.710 > 3 11 Sn 0.50000000000000 0.00000000000000 0.50000000000000 118.710 > 3 12 Sn 0.50000000000000 0.50000000000000 0.00000000000000 118.710 > 3 *13 Br 0.50000000000000 0.74309127721010 0.00000000000000 79.904 > 4 14 Br 0.50000000000000 0.25690872278990 0.00000000000000 79.904 > 5 15 Br 0.75690872278990 0.00000000000000 0.00000000000000 79.904 > 6 16 Br 0.50000000000000 0.00000000000000 0.74309127721010 79.904 > 7 17 Br 0.24309127721010 0.00000000000000 0.00000000000000 79.904 > 8 18 Br 0.00000000000000 0.00000000000000 0.75690872278990 79.904 > 9 19 Br 0.50000000000000 0.24309127721010 0.50000000000000 79.904 > 4 20 Br 0.50000000000000 0.75690872278990 0.50000000000000 79.904 > 5 21 Br 0.75690872278990 0.50000000000000 0.50000000000000 79.904 > 6 22 Br 0.50000000000000 0.50000000000000 0.24309127721010 79.904 > 7 23 Br 0.24309127721010 0.50000000000000 0.50000000000000 79.904 > 8 24 Br 0.00000000000000 0.50000000000000 0.25690872278990 79.904 > 9 25 Br 0.00000000000000 0.74309127721010 0.50000000000000 79.904 > 4 26 Br 0.00000000000000 0.25690872278990 0.50000000000000 79.904 > 5 27 Br 0.25690872278990 0.00000000000000 0.50000000000000 79.904 > 6 28 Br 0.00000000000000 0.00000000000000 0.24309127721010 79.904 > 7 29 Br 0.74309127721010 0.00000000000000 0.50000000000000 79.904 > 8 30 Br 0.50000000000000 0.00000000000000 0.25690872278990 79.904 > 9 31 Br 0.00000000000000 0.24309127721010 0.00000000000000 79.904 > 4 32 Br 0.00000000000000 0.75690872278990 0.00000000000000 79.904 > 5 33 Br 0.25690872278990 0.50000000000000 0.00000000000000 79.904 > 6 34 Br 0.00000000000000 0.50000000000000 0.74309127721010 79.904 > 7 35 Br 0.74309127721010 0.50000000000000 0.00000000000000 79.904 > 8 36 Br 0.50000000000000 0.50000000000000 0.75690872278990 79.904 > 9 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.791293739999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.791293739999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.791293739999999 Atomic positions (fractional): *1 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 1 2 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 2 3 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 1 4 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 2 5 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 1 6 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 2 7 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 1 8 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 2 *9 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 > 3 10 Sn 0.00000000000000 0.50000000000000 0.50000000000000 118.710 > 3 11 Sn 0.50000000000000 0.00000000000000 0.50000000000000 118.710 > 3 12 Sn 0.50000000000000 0.50000000000000 0.00000000000000 118.710 > 3 *13 Br 0.50000000000000 0.74309127721010 0.00000000000000 79.904 > 4 14 Br 0.50000000000000 0.25690872278990 0.00000000000000 79.904 > 5 15 Br 0.75690872278990 0.00000000000000 0.00000000000000 79.904 > 6 16 Br 0.50000000000000 0.00000000000000 0.74309127721010 79.904 > 7 17 Br 0.24309127721010 0.00000000000000 0.00000000000000 79.904 > 8 18 Br 0.00000000000000 0.00000000000000 0.75690872278990 79.904 > 9 19 Br 0.50000000000000 0.24309127721010 0.50000000000000 79.904 > 4 20 Br 0.50000000000000 0.75690872278990 0.50000000000000 79.904 > 5 21 Br 0.75690872278990 0.50000000000000 0.50000000000000 79.904 > 6 22 Br 0.50000000000000 0.50000000000000 0.24309127721010 79.904 > 7 23 Br 0.24309127721010 0.50000000000000 0.50000000000000 79.904 > 8 24 Br 0.00000000000000 0.50000000000000 0.25690872278990 79.904 > 9 25 Br 0.00000000000000 0.74309127721010 0.50000000000000 79.904 > 4 26 Br 0.00000000000000 0.25690872278990 0.50000000000000 79.904 > 5 27 Br 0.25690872278990 0.00000000000000 0.50000000000000 79.904 > 6 28 Br 0.00000000000000 0.00000000000000 0.24309127721010 79.904 > 7 29 Br 0.74309127721010 0.00000000000000 0.50000000000000 79.904 > 8 30 Br 0.50000000000000 0.00000000000000 0.25690872278990 79.904 > 9 31 Br 0.00000000000000 0.24309127721010 0.00000000000000 79.904 > 4 32 Br 0.00000000000000 0.75690872278990 0.00000000000000 79.904 > 5 33 Br 0.25690872278990 0.50000000000000 0.00000000000000 79.904 > 6 34 Br 0.00000000000000 0.50000000000000 0.74309127721010 79.904 > 7 35 Br 0.74309127721010 0.50000000000000 0.00000000000000 79.904 > 8 36 Br 0.50000000000000 0.50000000000000 0.75690872278990 79.904 > 9 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6555711 0.0000000 0.0000000 0.0000000 3.6555711 0.0000000 0.0000000 0.0000000 3.6555711 -------------------------- Born effective charges -------------------------- 1 Cs 1.3571446 0.0000000 0.0000000 0.0000000 1.3571446 0.0000000 0.0000000 0.0000000 1.3571446 2 Cs 1.3571446 0.0000000 0.0000000 0.0000000 1.3571446 0.0000000 0.0000000 0.0000000 1.3571446 3 Sn 3.4388121 0.0000000 0.0000000 0.0000000 3.4388121 0.0000000 0.0000000 0.0000000 3.4388121 4 Br -0.7426178 0.0000000 0.0000000 0.0000000 -1.5913150 0.0000000 0.0000000 0.0000000 -0.7426178 5 Br -0.7426178 0.0000000 0.0000000 0.0000000 -1.5913150 0.0000000 0.0000000 0.0000000 -0.7426178 6 Br -1.5913150 0.0000000 0.0000000 0.0000000 -0.7426178 0.0000000 0.0000000 0.0000000 -0.7426178 7 Br -0.7426178 0.0000000 0.0000000 0.0000000 -0.7426178 0.0000000 0.0000000 0.0000000 -1.5913150 8 Br -1.5913150 0.0000000 0.0000000 0.0000000 -0.7426178 0.0000000 0.0000000 0.0000000 -0.7426178 9 Br -0.7426178 0.0000000 0.0000000 0.0000000 -0.7426178 0.0000000 0.0000000 0.0000000 -1.5913150 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 108/108 Permutation basis: 1998/1998 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 55 Number of blocks in projector: 55 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 42 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 13 Use standard eigh solver. Tree of FC basis block matrices: - (55, 51), data: False |-- (13, 13), data: True |-- (42, 38), data: True ----- Solver_atoms: 1 -- 36 / 36 Time (Solver_compr_matrix_reshape): 0.000 Solver_block: 80 / 80 - Time: 0.005 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.006 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 108/108 Permutation basis: 1998/1998 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 55 Number of blocks in projector: 55 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 42 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 13 Use standard eigh solver. Tree of FC basis block matrices: - (55, 51), data: False |-- (13, 13), data: True |-- (42, 38), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 20:58:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:58:35]------------------------- 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 5.395646869999999 5.395646869999999 b 5.395646869999999 0.000000000000000 5.395646869999999 c 5.395646869999999 5.395646869999999 0.000000000000000 Atomic positions (fractional): 1 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 2 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 3 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 4 Br 0.24309127721010 0.75690872278990 0.24309127721010 79.904 5 Br 0.75690872278990 0.24309127721010 0.75690872278990 79.904 6 Br 0.24309127721010 0.75690872278990 0.75690872278990 79.904 7 Br 0.24309127721010 0.24309127721010 0.75690872278990 79.904 8 Br 0.75690872278990 0.24309127721010 0.24309127721010 79.904 9 Br 0.75690872278990 0.75690872278990 0.24309127721010 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.791293739999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.791293739999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.791293739999999 Atomic positions (fractional): 1 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 1 2 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 2 3 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 1 4 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 2 5 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 1 6 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 2 7 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 1 8 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 2 9 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 > 9 10 Sn 0.00000000000000 0.50000000000000 0.50000000000000 118.710 > 9 11 Sn 0.50000000000000 0.00000000000000 0.50000000000000 118.710 > 9 12 Sn 0.50000000000000 0.50000000000000 0.00000000000000 118.710 > 9 13 Br 0.50000000000000 0.74309127721010 0.00000000000000 79.904 > 13 14 Br 0.50000000000000 0.25690872278990 0.00000000000000 79.904 > 14 15 Br 0.75690872278990 0.00000000000000 0.00000000000000 79.904 > 15 16 Br 0.50000000000000 0.00000000000000 0.74309127721010 79.904 > 16 17 Br 0.24309127721010 0.00000000000000 0.00000000000000 79.904 > 17 18 Br 0.00000000000000 0.00000000000000 0.75690872278990 79.904 > 18 19 Br 0.50000000000000 0.24309127721010 0.50000000000000 79.904 > 13 20 Br 0.50000000000000 0.75690872278990 0.50000000000000 79.904 > 14 21 Br 0.75690872278990 0.50000000000000 0.50000000000000 79.904 > 15 22 Br 0.50000000000000 0.50000000000000 0.24309127721010 79.904 > 16 23 Br 0.24309127721010 0.50000000000000 0.50000000000000 79.904 > 17 24 Br 0.00000000000000 0.50000000000000 0.25690872278990 79.904 > 18 25 Br 0.00000000000000 0.74309127721010 0.50000000000000 79.904 > 13 26 Br 0.00000000000000 0.25690872278990 0.50000000000000 79.904 > 14 27 Br 0.25690872278990 0.00000000000000 0.50000000000000 79.904 > 15 28 Br 0.00000000000000 0.00000000000000 0.24309127721010 79.904 > 16 29 Br 0.74309127721010 0.00000000000000 0.50000000000000 79.904 > 17 30 Br 0.50000000000000 0.00000000000000 0.25690872278990 79.904 > 18 31 Br 0.00000000000000 0.24309127721010 0.00000000000000 79.904 > 13 32 Br 0.00000000000000 0.75690872278990 0.00000000000000 79.904 > 14 33 Br 0.25690872278990 0.50000000000000 0.00000000000000 79.904 > 15 34 Br 0.00000000000000 0.50000000000000 0.74309127721010 79.904 > 16 35 Br 0.74309127721010 0.50000000000000 0.00000000000000 79.904 > 17 36 Br 0.50000000000000 0.50000000000000 0.75690872278990 79.904 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6555711 0.0000000 0.0000000 0.0000000 3.6555711 0.0000000 0.0000000 0.0000000 3.6555711 -------------------------- Born effective charges -------------------------- 1 Cs 1.3571446 0.0000000 0.0000000 0.0000000 1.3571446 0.0000000 0.0000000 0.0000000 1.3571446 2 Cs 1.3571446 0.0000000 0.0000000 0.0000000 1.3571446 0.0000000 0.0000000 0.0000000 1.3571446 3 Sn 3.4388121 0.0000000 0.0000000 0.0000000 3.4388121 0.0000000 0.0000000 0.0000000 3.4388121 4 Br -0.7426178 0.0000000 0.0000000 0.0000000 -1.5913150 0.0000000 0.0000000 0.0000000 -0.7426178 5 Br -0.7426178 0.0000000 0.0000000 0.0000000 -1.5913150 0.0000000 0.0000000 0.0000000 -0.7426178 6 Br -1.5913150 0.0000000 0.0000000 0.0000000 -0.7426178 0.0000000 0.0000000 0.0000000 -0.7426178 7 Br -0.7426178 0.0000000 0.0000000 0.0000000 -0.7426178 0.0000000 0.0000000 0.0000000 -1.5913150 8 Br -1.5913150 0.0000000 0.0000000 0.0000000 -0.7426178 0.0000000 0.0000000 0.0000000 -0.7426178 9 Br -0.7426178 0.0000000 0.0000000 0.0000000 -0.7426178 0.0000000 0.0000000 0.0000000 -1.5913150 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000192 (xyz) -0.00000192 (xyz) -0.00000192 (xzy) 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 20:58:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:58:37]------------------------- 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 5.395646869999999 5.395646869999999 b 5.395646869999999 0.000000000000000 5.395646869999999 c 5.395646869999999 5.395646869999999 0.000000000000000 Atomic positions (fractional): 1 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 2 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 3 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 4 Br 0.24309127721010 0.75690872278990 0.24309127721010 79.904 5 Br 0.75690872278990 0.24309127721010 0.75690872278990 79.904 6 Br 0.24309127721010 0.75690872278990 0.75690872278990 79.904 7 Br 0.24309127721010 0.24309127721010 0.75690872278990 79.904 8 Br 0.75690872278990 0.24309127721010 0.24309127721010 79.904 9 Br 0.75690872278990 0.75690872278990 0.24309127721010 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.791293739999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.791293739999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.791293739999999 Atomic positions (fractional): 1 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 1 2 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 2 3 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 1 4 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 2 5 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 1 6 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 2 7 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 1 8 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 2 9 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 > 9 10 Sn 0.00000000000000 0.50000000000000 0.50000000000000 118.710 > 9 11 Sn 0.50000000000000 0.00000000000000 0.50000000000000 118.710 > 9 12 Sn 0.50000000000000 0.50000000000000 0.00000000000000 118.710 > 9 13 Br 0.50000000000000 0.74309127721010 0.00000000000000 79.904 > 13 14 Br 0.50000000000000 0.25690872278990 0.00000000000000 79.904 > 14 15 Br 0.75690872278990 0.00000000000000 0.00000000000000 79.904 > 15 16 Br 0.50000000000000 0.00000000000000 0.74309127721010 79.904 > 16 17 Br 0.24309127721010 0.00000000000000 0.00000000000000 79.904 > 17 18 Br 0.00000000000000 0.00000000000000 0.75690872278990 79.904 > 18 19 Br 0.50000000000000 0.24309127721010 0.50000000000000 79.904 > 13 20 Br 0.50000000000000 0.75690872278990 0.50000000000000 79.904 > 14 21 Br 0.75690872278990 0.50000000000000 0.50000000000000 79.904 > 15 22 Br 0.50000000000000 0.50000000000000 0.24309127721010 79.904 > 16 23 Br 0.24309127721010 0.50000000000000 0.50000000000000 79.904 > 17 24 Br 0.00000000000000 0.50000000000000 0.25690872278990 79.904 > 18 25 Br 0.00000000000000 0.74309127721010 0.50000000000000 79.904 > 13 26 Br 0.00000000000000 0.25690872278990 0.50000000000000 79.904 > 14 27 Br 0.25690872278990 0.00000000000000 0.50000000000000 79.904 > 15 28 Br 0.00000000000000 0.00000000000000 0.24309127721010 79.904 > 16 29 Br 0.74309127721010 0.00000000000000 0.50000000000000 79.904 > 17 30 Br 0.50000000000000 0.00000000000000 0.25690872278990 79.904 > 18 31 Br 0.00000000000000 0.24309127721010 0.00000000000000 79.904 > 13 32 Br 0.00000000000000 0.75690872278990 0.00000000000000 79.904 > 14 33 Br 0.25690872278990 0.50000000000000 0.00000000000000 79.904 > 15 34 Br 0.00000000000000 0.50000000000000 0.74309127721010 79.904 > 16 35 Br 0.74309127721010 0.50000000000000 0.00000000000000 79.904 > 17 36 Br 0.50000000000000 0.50000000000000 0.75690872278990 79.904 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.6555711 0.0000000 0.0000000 0.0000000 3.6555711 0.0000000 0.0000000 0.0000000 3.6555711 -------------------------- Born effective charges -------------------------- 1 Cs 1.3571446 0.0000000 0.0000000 0.0000000 1.3571446 0.0000000 0.0000000 0.0000000 1.3571446 2 Cs 1.3571446 0.0000000 0.0000000 0.0000000 1.3571446 0.0000000 0.0000000 0.0000000 1.3571446 3 Sn 3.4388121 0.0000000 0.0000000 0.0000000 3.4388121 0.0000000 0.0000000 0.0000000 3.4388121 4 Br -0.7426178 0.0000000 0.0000000 0.0000000 -1.5913150 0.0000000 0.0000000 0.0000000 -0.7426178 5 Br -0.7426178 0.0000000 0.0000000 0.0000000 -1.5913150 0.0000000 0.0000000 0.0000000 -0.7426178 6 Br -1.5913150 0.0000000 0.0000000 0.0000000 -0.7426178 0.0000000 0.0000000 0.0000000 -0.7426178 7 Br -0.7426178 0.0000000 0.0000000 0.0000000 -0.7426178 0.0000000 0.0000000 0.0000000 -1.5913150 8 Br -1.5913150 0.0000000 0.0000000 0.0000000 -0.7426178 0.0000000 0.0000000 0.0000000 -0.7426178 9 Br -0.7426178 0.0000000 0.0000000 0.0000000 -0.7426178 0.0000000 0.0000000 0.0000000 -1.5913150 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000192 (xyz) -0.00000192 (xyz) -0.00000192 (xzy) 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: 0.61, 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: 0.00e+00 0.00e+00 3.34e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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 0.934 ( 0.000 0.000 0.000) 0.000 0.934 ( 0.000 0.000 0.000) 0.000 0.934 ( 0.000 0.000 0.000) 0.000 1.197 ( 0.000 0.000 0.000) 0.000 1.197 ( 0.000 0.000 0.000) 0.000 1.197 ( 0.000 0.000 0.000) 0.000 1.410 ( 0.000 0.000 0.000) 0.000 1.410 ( 0.000 0.000 0.000) 0.000 1.410 ( 0.000 0.000 0.000) 0.000 2.017 ( 0.000 0.000 0.000) 0.000 2.017 ( 0.000 0.000 0.000) 0.000 2.017 ( 0.000 0.000 0.000) 0.000 2.872 ( 0.000 0.000 0.000) 0.000 2.872 ( 0.000 0.000 0.000) 0.000 2.872 ( 0.000 0.000 0.000) 0.000 3.147 ( 0.000 0.000 0.000) 0.000 3.147 ( 0.000 0.000 0.000) 0.000 3.147 ( 0.000 0.000 0.000) 0.000 4.077 ( 0.000 0.000 0.000) 0.000 4.077 ( 0.000 0.000 0.000) 0.000 5.234 ( 0.000 0.000 0.000) 0.000 6.193 ( 0.000 0.000 0.000) 0.000 6.193 ( 0.000 0.000 0.000) 0.000 6.193 ( 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.237 ( -6.664 6.664 6.664) 11.543 0.237 ( -6.664 6.664 6.664) 11.543 0.402 ( -11.281 11.281 11.281) 19.539 0.965 ( -1.548 1.548 1.548) 2.681 0.965 ( -1.548 1.548 1.548) 2.681 0.970 ( -1.965 1.965 1.965) 3.404 1.197 ( -0.162 0.162 0.162) 0.281 1.197 ( -0.162 0.162 0.162) 0.281 1.214 ( -0.893 0.893 0.893) 1.546 1.420 ( -0.527 0.527 0.527) 0.913 1.420 ( -0.527 0.527 0.527) 0.913 1.723 ( 0.766 -0.766 -0.766) 1.327 2.008 ( 0.471 -0.471 -0.471) 0.815 2.030 ( -0.740 0.740 0.740) 1.282 2.030 ( -0.740 0.740 0.740) 1.282 2.864 ( 0.444 -0.444 -0.444) 0.769 2.864 ( 0.444 -0.444 -0.444) 0.769 2.871 ( 0.038 -0.038 -0.038) 0.066 3.128 ( 1.069 -1.069 -1.069) 1.851 3.128 ( 1.069 -1.069 -1.069) 1.851 3.270 ( -0.051 0.051 0.051) 0.088 4.096 ( -1.038 1.038 1.038) 1.798 4.096 ( -1.038 1.038 1.038) 1.798 5.227 ( 0.381 -0.381 -0.381) 0.659 6.180 ( 0.705 -0.705 -0.705) 1.222 6.180 ( 0.705 -0.705 -0.705) 1.222 6.693 ( 0.600 -0.600 -0.600) 1.039 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.457 ( -5.871 5.871 5.871) 10.168 0.457 ( -5.871 5.871 5.871) 10.168 0.774 ( -9.995 9.995 9.995) 17.312 1.008 ( -0.382 0.382 0.382) 0.662 1.008 ( -0.382 0.382 0.382) 0.662 1.056 ( -2.728 2.728 2.728) 4.725 1.227 ( -1.775 1.775 1.775) 3.074 1.227 ( -1.775 1.775 1.775) 3.074 1.251 ( -1.167 1.167 1.167) 2.021 1.438 ( -0.349 0.349 0.349) 0.604 1.438 ( -0.349 0.349 0.349) 0.604 1.675 ( 2.087 -2.087 -2.087) 3.616 1.986 ( 0.766 -0.766 -0.766) 1.327 2.064 ( -1.119 1.119 1.119) 1.939 2.064 ( -1.119 1.119 1.119) 1.939 2.843 ( 0.719 -0.719 -0.719) 1.245 2.843 ( 0.719 -0.719 -0.719) 1.245 2.873 ( -0.156 0.156 0.156) 0.271 3.080 ( 1.523 -1.523 -1.523) 2.638 3.080 ( 1.523 -1.523 -1.523) 2.638 3.272 ( -0.017 0.017 0.017) 0.030 4.142 ( -1.452 1.452 1.452) 2.515 4.142 ( -1.452 1.452 1.452) 2.515 5.209 ( 0.610 -0.610 -0.610) 1.057 6.148 ( 1.009 -1.009 -1.009) 1.748 6.148 ( 1.009 -1.009 -1.009) 1.748 6.668 ( 0.803 -0.803 -0.803) 1.391 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( -4.243 4.243 4.243) 7.349 0.636 ( -4.243 4.243 4.243) 7.349 0.986 ( 1.322 -1.322 -1.322) 2.291 0.986 ( 1.322 -1.322 -1.322) 2.291 1.084 ( -7.431 7.431 7.431) 12.870 1.141 ( -1.938 1.938 1.938) 3.357 1.293 ( -1.414 1.414 1.414) 2.449 1.311 ( -2.710 2.710 2.710) 4.694 1.311 ( -2.710 2.710 2.710) 4.694 1.436 ( 0.572 -0.572 -0.572) 0.991 1.436 ( 0.572 -0.572 -0.572) 0.991 1.571 ( 3.914 -3.914 -3.914) 6.779 1.960 ( 0.638 -0.638 -0.638) 1.106 2.100 ( -0.849 0.849 0.849) 1.470 2.100 ( -0.849 0.849 0.849) 1.470 2.819 ( 0.589 -0.589 -0.589) 1.019 2.819 ( 0.589 -0.589 -0.589) 1.019 2.881 ( -0.289 0.289 0.289) 0.500 3.032 ( 1.091 -1.091 -1.091) 1.890 3.032 ( 1.091 -1.091 -1.091) 1.890 3.271 ( 0.042 -0.042 -0.042) 0.073 4.187 ( -1.022 1.022 1.022) 1.771 4.187 ( -1.022 1.022 1.022) 1.771 5.189 ( 0.485 -0.485 -0.485) 0.840 6.117 ( 0.724 -0.724 -0.724) 1.253 6.117 ( 0.724 -0.724 -0.724) 1.253 6.643 ( 0.534 -0.534 -0.534) 0.926 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( -0.000 0.000 0.000) 0.000 0.722 ( -0.000 0.000 0.000) 0.000 0.951 ( -0.000 0.000 0.000) 0.000 0.951 ( -0.000 0.000 0.000) 0.000 1.177 ( -0.000 0.000 0.000) 0.000 1.222 ( -0.000 0.000 0.000) 0.000 1.383 ( -0.000 0.000 0.000) 0.000 1.394 ( -0.000 0.000 0.000) 0.000 1.394 ( -0.000 0.000 0.000) 0.000 1.394 ( 0.000 -0.000 -0.000) 0.000 1.394 ( 0.000 -0.000 -0.000) 0.000 1.429 ( 0.000 -0.000 -0.000) 0.000 1.948 ( -0.000 0.000 0.000) 0.000 2.116 ( -0.000 0.000 0.000) 0.000 2.116 ( -0.000 0.000 0.000) 0.000 2.808 ( -0.000 0.000 0.000) 0.000 2.808 ( -0.000 0.000 0.000) 0.000 2.887 ( -0.000 0.000 0.000) 0.000 3.012 ( -0.000 0.000 0.000) 0.000 3.012 ( -0.000 0.000 0.000) 0.000 3.270 ( -0.000 0.000 0.000) 0.000 4.206 ( -0.000 0.000 0.000) 0.000 4.206 ( -0.000 0.000 0.000) 0.000 5.180 ( -0.000 0.000 0.000) 0.000 6.103 ( -0.000 0.000 0.000) 0.000 6.103 ( -0.000 0.000 0.000) 0.000 6.634 ( -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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.271 ( 0.000 -0.000 11.536) 11.536 0.271 ( 0.000 -0.000 11.536) 11.536 0.466 ( 0.000 -0.000 19.323) 19.323 0.943 ( 0.000 -0.000 0.721) 0.721 0.995 ( 0.000 -0.000 4.559) 4.559 0.995 ( 0.000 -0.000 4.559) 4.559 1.196 ( -0.000 0.000 -0.101) 0.101 1.205 ( 0.000 -0.000 0.813) 0.813 1.205 ( 0.000 -0.000 0.813) 0.813 1.414 ( 0.000 -0.000 0.386) 0.386 1.414 ( 0.000 -0.000 0.386) 0.386 1.727 ( -0.000 0.000 -0.699) 0.699 2.025 ( 0.000 -0.000 0.668) 0.668 2.025 ( 0.000 -0.000 0.668) 0.668 2.026 ( 0.000 -0.000 0.757) 0.757 2.855 ( -0.000 0.000 -1.471) 1.471 2.855 ( -0.000 0.000 -1.471) 1.471 2.878 ( 0.000 -0.000 0.459) 0.459 3.138 ( -0.000 0.000 -0.756) 0.756 3.138 ( -0.000 0.000 -0.756) 0.756 3.254 ( -0.000 0.000 -1.274) 1.274 4.078 ( 0.000 -0.000 0.072) 0.072 4.148 ( 0.000 -0.000 5.948) 5.948 5.225 ( -0.000 0.000 -0.724) 0.724 6.189 ( -0.000 0.000 -0.277) 0.277 6.189 ( -0.000 0.000 -0.277) 0.277 6.649 ( -0.000 0.000 -4.652) 4.652 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.438 ( -2.944 2.944 9.716) 10.571 0.454 ( -3.655 3.655 10.295) 11.519 0.738 ( -4.875 4.875 15.348) 16.825 0.974 ( -1.555 1.555 0.497) 2.254 1.048 ( 0.325 -0.325 3.678) 3.707 1.057 ( -0.824 0.824 3.803) 3.977 1.193 ( -0.637 0.637 -0.128) 0.909 1.230 ( -0.906 0.906 2.362) 2.687 1.240 ( -1.207 1.207 1.826) 2.500 1.421 ( -0.129 0.129 0.220) 0.286 1.440 ( -1.243 1.243 0.578) 1.850 1.695 ( 1.703 -1.703 -1.558) 2.868 2.007 ( 1.201 -1.201 0.377) 1.740 2.044 ( -0.828 0.828 0.865) 1.456 2.062 ( -1.085 1.085 1.447) 2.110 2.833 ( 0.150 -0.150 -1.936) 1.948 2.840 ( -0.397 0.397 -1.924) 2.004 2.876 ( 0.577 -0.577 0.549) 0.984 3.099 ( 1.897 -1.897 -0.841) 2.811 3.112 ( 1.296 -1.296 -0.893) 2.039 3.251 ( -0.875 0.875 -1.599) 2.022 4.097 ( -1.527 1.527 0.085) 2.161 4.212 ( 1.249 -1.249 7.550) 7.754 5.211 ( 0.330 -0.330 -0.910) 1.023 6.163 ( 1.461 -1.461 -0.297) 2.088 6.174 ( 0.947 -0.947 -0.319) 1.377 6.612 ( -1.767 1.767 -5.914) 6.420 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( -3.155 3.155 7.428) 8.665 0.647 ( -2.864 2.864 9.256) 10.103 0.989 ( -2.077 2.077 4.688) 5.532 0.992 ( 0.370 -0.370 -0.547) 0.758 1.068 ( -1.519 1.519 6.362) 6.715 1.120 ( -1.874 1.874 1.629) 3.111 1.239 ( -2.981 2.981 0.100) 4.217 1.291 ( -0.841 0.841 2.397) 2.676 1.304 ( -2.194 2.194 3.586) 4.742 1.418 ( 0.427 -0.427 -0.463) 0.761 1.465 ( -0.189 0.189 0.045) 0.271 1.611 ( 3.338 -3.338 -2.765) 5.470 1.983 ( 1.247 -1.247 0.576) 1.855 2.078 ( -1.151 1.151 0.729) 1.784 2.101 ( -0.754 0.754 1.118) 1.545 2.808 ( -0.000 0.000 -1.745) 1.745 2.827 ( -0.156 0.156 -1.523) 1.539 2.868 ( 0.266 -0.266 -0.108) 0.392 3.052 ( 1.510 -1.510 0.101) 2.137 3.065 ( 1.758 -1.758 -0.735) 2.592 3.251 ( -0.796 0.796 -1.725) 2.059 4.143 ( -2.129 2.129 0.068) 3.012 4.259 ( 2.096 -2.096 6.831) 7.446 5.192 ( 0.404 -0.404 -0.793) 0.978 6.130 ( 1.157 -1.157 0.249) 1.655 6.143 ( 1.325 -1.325 -0.251) 1.890 6.588 ( -2.000 2.000 -5.682) 6.347 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( -0.858 0.858 4.287) 4.455 0.781 ( 0.590 -0.590 7.363) 7.410 0.956 ( 1.502 -1.502 -1.349) 2.516 0.963 ( 0.898 -0.898 -0.100) 1.274 1.166 ( -1.150 1.150 -0.369) 1.668 1.244 ( -1.512 1.512 5.460) 5.864 1.318 ( -4.129 4.129 -0.201) 5.843 1.337 ( -1.896 1.896 1.047) 2.879 1.372 ( 0.348 -0.348 -1.368) 1.454 1.409 ( -1.036 1.036 2.680) 3.054 1.431 ( 1.897 -1.897 -2.797) 3.876 1.491 ( 4.132 -4.132 -0.845) 5.904 1.968 ( 0.927 -0.927 1.348) 1.880 2.108 ( -0.779 0.779 0.419) 1.179 2.115 ( 0.011 -0.011 -0.286) 0.286 2.798 ( -0.464 0.464 -0.801) 1.036 2.814 ( 0.207 -0.207 -0.416) 0.509 2.863 ( -0.531 0.531 -1.263) 1.470 3.023 ( 1.093 -1.093 -0.399) 1.597 3.037 ( 0.764 -0.764 1.884) 2.172 3.250 ( -0.828 0.828 -1.755) 2.110 4.188 ( -1.482 1.482 0.034) 2.096 4.267 ( 2.863 -2.863 4.486) 6.043 5.179 ( 0.084 -0.084 -0.349) 0.369 6.113 ( 0.891 -0.891 -0.118) 1.265 6.121 ( 0.579 -0.579 1.640) 1.833 6.576 ( -2.305 2.305 -4.903) 5.887 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( 4.193 -4.193 -0.446) 5.947 0.740 ( 6.172 -6.172 1.230) 8.814 0.966 ( -1.183 1.183 1.646) 2.347 0.985 ( -1.158 1.158 2.626) 3.094 1.158 ( 0.761 -0.761 -1.629) 1.952 1.187 ( 6.379 -6.379 -4.292) 9.990 1.306 ( 2.074 -2.074 -3.246) 4.375 1.308 ( 1.182 -1.182 -1.194) 2.055 1.378 ( 2.009 -2.009 -1.192) 3.082 1.390 ( -0.369 0.369 -0.269) 0.587 1.468 ( -0.513 0.513 2.330) 2.441 1.509 ( -4.395 4.395 2.934) 6.874 1.971 ( 0.394 -0.394 1.857) 1.939 2.095 ( 0.582 -0.582 -1.670) 1.861 2.117 ( 0.321 -0.321 0.099) 0.465 2.811 ( -0.874 0.874 0.172) 1.247 2.813 ( -0.163 0.163 0.416) 0.475 2.861 ( -0.684 0.684 -1.629) 1.894 3.012 ( -0.380 0.380 -0.048) 0.540 3.057 ( 0.061 -0.061 3.025) 3.026 3.251 ( -0.913 0.913 -1.523) 1.997 4.206 ( 0.035 -0.035 -0.001) 0.049 4.232 ( 3.182 -3.182 1.832) 4.859 5.182 ( -0.425 0.425 0.122) 0.613 6.103 ( -0.129 0.129 0.011) 0.182 6.139 ( 0.176 -0.176 2.796) 2.807 6.583 ( -2.663 2.663 -3.789) 5.343 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.571 ( 6.655 -6.655 -1.523) 9.534 0.579 ( 7.626 -7.626 -0.636) 10.803 0.918 ( 8.799 -8.799 -4.247) 13.148 1.017 ( 1.114 -1.114 0.255) 1.596 1.032 ( 0.144 -0.144 1.638) 1.651 1.103 ( 2.368 -2.368 -0.923) 3.474 1.221 ( 1.676 -1.676 -2.845) 3.703 1.266 ( 1.795 -1.795 -0.701) 2.633 1.288 ( 3.017 -3.017 -0.741) 4.331 1.411 ( -0.747 0.747 -0.544) 1.188 1.479 ( 1.133 -1.133 1.032) 1.906 1.628 ( -3.553 3.553 0.999) 5.123 1.989 ( -0.132 0.132 1.513) 1.524 2.058 ( 0.674 -0.674 -1.801) 2.038 2.097 ( 1.376 -1.376 -0.049) 1.947 2.829 ( -0.621 0.621 0.635) 1.084 2.836 ( -0.907 0.907 0.422) 1.351 2.858 ( -0.558 0.558 -1.171) 1.413 3.038 ( -1.745 1.745 0.133) 2.471 3.098 ( -0.518 0.518 2.634) 2.734 3.255 ( -0.747 0.747 -1.034) 1.478 4.172 ( 2.799 -2.799 0.193) 3.963 4.186 ( 1.540 -1.540 -0.015) 2.178 5.198 ( -0.731 0.731 0.244) 1.062 6.119 ( -1.111 1.111 0.063) 1.572 6.170 ( -0.026 0.026 2.389) 2.390 6.611 ( -2.689 2.689 -2.182) 4.384 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.386 ( 8.292 -8.292 0.000) 11.726 0.388 ( 7.970 -7.970 0.000) 11.272 0.634 ( 12.284 -12.284 0.000) 17.372 0.989 ( 1.650 -1.650 0.000) 2.333 1.002 ( 2.291 -2.291 0.000) 3.239 1.037 ( 3.166 -3.166 0.000) 4.477 1.187 ( -0.066 0.066 -0.000) 0.093 1.222 ( 1.263 -1.263 0.000) 1.786 1.231 ( 1.661 -1.661 0.000) 2.349 1.414 ( -0.004 0.004 -0.000) 0.006 1.450 ( 1.558 -1.558 0.000) 2.203 1.697 ( -1.996 1.996 -0.000) 2.822 2.006 ( -0.369 0.369 -0.000) 0.521 2.031 ( 0.560 -0.560 0.000) 0.792 2.060 ( 1.616 -1.616 0.000) 2.285 2.850 ( -0.759 0.759 -0.000) 1.073 2.858 ( -0.648 0.648 -0.000) 0.916 2.863 ( -0.420 0.420 -0.000) 0.594 3.087 ( -2.146 2.146 -0.000) 3.036 3.130 ( -0.655 0.655 -0.000) 0.926 3.262 ( -0.392 0.392 -0.000) 0.554 4.117 ( 1.843 -1.843 0.000) 2.607 4.141 ( 2.164 -2.164 0.000) 3.060 5.217 ( -0.677 0.677 -0.000) 0.957 6.151 ( -1.455 1.455 -0.000) 2.058 6.187 ( -0.152 0.152 -0.000) 0.215 6.655 ( -2.073 2.073 -0.000) 2.932 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.529 ( 0.000 -0.000 10.566) 10.566 0.529 ( 0.000 -0.000 10.566) 10.566 0.879 ( 0.000 -0.000 16.008) 16.008 0.964 ( 0.000 -0.000 0.997) 0.997 1.082 ( 0.000 -0.000 1.436) 1.436 1.082 ( 0.000 -0.000 1.436) 1.436 1.190 ( -0.000 0.000 -0.418) 0.418 1.253 ( 0.000 -0.000 3.804) 3.804 1.253 ( 0.000 -0.000 3.804) 3.804 1.429 ( 0.000 -0.000 0.964) 0.964 1.429 ( 0.000 -0.000 0.964) 0.964 1.701 ( -0.000 0.000 -1.630) 1.630 2.046 ( 0.000 -0.000 1.143) 1.143 2.046 ( 0.000 -0.000 1.143) 1.143 2.048 ( 0.000 -0.000 1.057) 1.057 2.808 ( -0.000 0.000 -2.429) 2.429 2.808 ( -0.000 0.000 -2.429) 2.429 2.892 ( 0.000 -0.000 0.737) 0.737 3.116 ( -0.000 0.000 -1.025) 1.025 3.116 ( -0.000 0.000 -1.025) 1.025 3.212 ( -0.000 0.000 -2.266) 2.266 4.080 ( 0.000 -0.000 0.101) 0.101 4.335 ( 0.000 -0.000 9.618) 9.618 5.204 ( -0.000 0.000 -1.021) 1.021 6.181 ( -0.000 0.000 -0.348) 0.348 6.181 ( -0.000 0.000 -0.348) 0.348 6.501 ( -0.000 0.000 -7.676) 7.676 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( -1.183 1.183 9.186) 9.337 0.686 ( -2.927 2.927 9.413) 10.283 0.987 ( -0.658 0.658 0.511) 1.061 1.058 ( 0.047 -0.047 10.541) 10.542 1.089 ( -0.855 0.855 -1.272) 1.755 1.090 ( -0.861 0.861 0.563) 1.342 1.187 ( -0.975 0.975 -0.196) 1.393 1.312 ( -0.606 0.606 3.868) 3.962 1.313 ( -0.956 0.956 4.121) 4.338 1.436 ( 0.614 -0.614 1.122) 1.418 1.450 ( -0.475 0.475 0.502) 0.838 1.653 ( 2.137 -2.137 -2.068) 3.662 2.026 ( 1.456 -1.456 1.272) 2.421 2.067 ( -0.613 0.613 1.043) 1.357 2.090 ( -1.104 1.104 0.765) 1.738 2.782 ( -0.192 0.192 -2.253) 2.269 2.787 ( -0.633 0.633 -2.430) 2.590 2.891 ( 0.815 -0.815 0.618) 1.308 3.087 ( 1.207 -1.207 -0.129) 1.711 3.091 ( 1.151 -1.151 -0.858) 1.841 3.201 ( -1.114 1.114 -2.543) 2.992 4.099 ( -1.509 1.509 0.085) 2.136 4.416 ( 2.620 -2.620 9.166) 9.887 5.189 ( 0.229 -0.229 -0.883) 0.941 6.163 ( 1.029 -1.029 0.350) 1.497 6.167 ( 0.900 -0.900 -0.279) 1.303 6.445 ( -2.659 2.659 -7.904) 8.753 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( -0.768 0.768 6.924) 7.009 0.855 ( -2.516 2.516 7.942) 8.703 0.982 ( 0.849 -0.849 -0.443) 1.280 1.023 ( 4.179 -4.179 0.896) 5.977 1.107 ( -2.288 2.288 -2.455) 4.061 1.195 ( -4.195 4.195 -1.184) 6.050 1.258 ( -2.542 2.542 3.969) 5.354 1.351 ( 0.608 -0.608 2.090) 2.261 1.382 ( -0.967 0.967 2.763) 3.083 1.421 ( 1.129 -1.129 0.477) 1.666 1.442 ( 1.173 -1.173 -0.371) 1.700 1.566 ( 3.198 -3.198 -1.534) 4.776 2.014 ( 1.196 -1.196 2.086) 2.685 2.095 ( -0.837 0.837 0.676) 1.363 2.107 ( -0.238 0.238 -0.665) 0.746 2.771 ( -0.727 0.727 -1.286) 1.647 2.783 ( -1.147 1.147 -1.841) 2.453 2.871 ( 1.180 -1.180 0.236) 1.685 3.050 ( 1.531 -1.531 -0.522) 2.228 3.076 ( 0.551 -0.551 1.775) 1.939 3.197 ( -1.217 1.217 -2.769) 3.260 4.144 ( -2.104 2.104 0.048) 2.977 4.422 ( 4.509 -4.509 6.272) 8.945 5.176 ( 0.141 -0.141 -0.504) 0.542 6.138 ( 1.245 -1.245 -0.156) 1.767 6.159 ( 0.559 -0.559 2.296) 2.428 6.431 ( -3.614 3.614 -7.211) 8.838 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.810 ( 3.258 -3.258 1.660) 4.897 0.912 ( 6.116 -6.116 0.674) 8.675 0.974 ( -0.973 0.973 5.491) 5.661 0.988 ( -1.165 1.165 1.967) 2.566 1.122 ( -1.476 1.476 -2.613) 3.344 1.219 ( 0.361 -0.361 -6.014) 6.035 1.328 ( 0.119 -0.119 1.892) 1.899 1.350 ( -1.327 1.327 -0.064) 1.878 1.350 ( 3.214 -3.214 -0.313) 4.556 1.422 ( 1.351 -1.351 0.946) 2.133 1.460 ( -1.831 1.831 1.174) 2.842 1.490 ( 1.292 -1.292 0.092) 1.830 2.016 ( 1.085 -1.085 2.437) 2.880 2.087 ( 0.471 -0.471 -1.888) 2.002 2.117 ( -0.486 0.486 0.234) 0.726 2.785 ( -1.192 1.192 -0.271) 1.707 2.798 ( -1.363 1.363 -0.659) 2.038 2.847 ( 0.837 -0.837 -0.185) 1.197 3.016 ( 0.857 -0.857 -0.181) 1.226 3.094 ( 0.279 -0.279 2.360) 2.392 3.199 ( -1.546 1.546 -2.162) 3.075 4.188 ( -1.458 1.458 0.014) 2.062 4.359 ( 5.102 -5.102 2.530) 7.646 5.174 ( -0.235 0.235 -0.095) 0.345 6.112 ( 0.807 -0.807 -0.043) 1.142 6.181 ( 0.472 -0.472 2.788) 2.867 6.451 ( -4.154 4.154 -4.582) 7.450 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.708 ( 5.579 -5.579 0.000) 7.890 0.757 ( 7.505 -7.505 0.000) 10.613 1.023 ( -0.233 0.233 -0.000) 0.330 1.036 ( -1.075 1.075 -0.000) 1.520 1.083 ( 6.519 -6.519 0.000) 9.219 1.121 ( 0.064 -0.064 0.000) 0.090 1.266 ( 3.417 -3.417 0.000) 4.832 1.314 ( 2.139 -2.139 0.000) 3.025 1.355 ( 3.167 -3.167 0.000) 4.478 1.386 ( -1.272 1.272 -0.000) 1.799 1.496 ( -0.454 0.454 -0.000) 0.642 1.543 ( -3.886 3.886 -0.000) 5.496 2.010 ( 0.838 -0.838 0.000) 1.185 2.060 ( 0.573 -0.573 0.000) 0.810 2.119 ( 0.458 -0.458 0.000) 0.648 2.813 ( -1.220 1.220 -0.000) 1.725 2.827 ( -1.241 1.241 -0.000) 1.755 2.831 ( 0.241 -0.241 0.000) 0.341 3.011 ( -0.539 0.539 -0.000) 0.762 3.107 ( -0.103 0.103 -0.000) 0.146 3.222 ( -1.414 1.414 -0.000) 2.000 4.206 ( 0.050 -0.050 0.000) 0.070 4.260 ( 4.367 -4.367 0.000) 6.176 5.184 ( -0.598 0.598 -0.000) 0.846 6.104 ( -0.182 0.182 -0.000) 0.257 6.189 ( 0.321 -0.321 0.000) 0.453 6.518 ( -3.800 3.800 -0.000) 5.374 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( 0.000 -0.000 8.829) 8.829 0.755 ( 0.000 -0.000 8.829) 8.829 0.984 ( 0.000 -0.000 0.690) 0.690 1.052 ( -0.000 0.000 -3.490) 3.490 1.052 ( -0.000 0.000 -3.490) 3.490 1.179 ( -0.000 0.000 -0.497) 0.497 1.194 ( 0.000 -0.000 10.783) 10.783 1.344 ( 0.000 -0.000 2.830) 2.830 1.344 ( 0.000 -0.000 2.830) 2.830 1.464 ( 0.000 -0.000 2.019) 2.019 1.464 ( 0.000 -0.000 2.019) 2.019 1.649 ( -0.000 0.000 -2.770) 2.770 2.070 ( 0.000 -0.000 0.738) 0.738 2.072 ( 0.000 -0.000 0.979) 0.979 2.072 ( 0.000 -0.000 0.979) 0.979 2.753 ( -0.000 0.000 -2.066) 2.066 2.753 ( -0.000 0.000 -2.066) 2.066 2.909 ( 0.000 -0.000 0.583) 0.583 3.095 ( -0.000 0.000 -0.686) 0.686 3.095 ( -0.000 0.000 -0.686) 0.686 3.159 ( -0.000 0.000 -2.007) 2.007 4.082 ( 0.000 -0.000 0.072) 0.072 4.554 ( 0.000 -0.000 8.203) 8.203 5.183 ( -0.000 0.000 -0.701) 0.701 6.175 ( -0.000 0.000 -0.215) 0.215 6.175 ( -0.000 0.000 -0.215) 0.215 6.324 ( -0.000 0.000 -6.763) 6.763 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( -0.311 0.311 7.440) 7.453 0.880 ( -2.122 2.122 6.965) 7.584 0.985 ( 0.497 -0.497 -2.099) 2.214 1.024 ( -1.801 1.801 -2.645) 3.672 1.030 ( -2.298 2.298 -3.967) 5.129 1.162 ( 1.328 -1.328 -0.218) 1.890 1.282 ( 0.472 -0.472 5.201) 5.244 1.371 ( -0.107 0.107 0.652) 0.669 1.379 ( -0.992 0.992 1.279) 1.898 1.469 ( 1.444 -1.444 1.213) 2.375 1.481 ( 0.554 -0.554 2.137) 2.276 1.597 ( 1.645 -1.645 -2.452) 3.380 2.062 ( 0.819 -0.819 1.631) 2.000 2.087 ( -0.454 0.454 0.527) 0.830 2.091 ( -0.332 0.332 -0.693) 0.837 2.740 ( -0.582 0.582 -1.055) 1.338 2.741 ( -0.703 0.703 -1.181) 1.544 2.902 ( 0.987 -0.987 0.258) 1.420 3.076 ( 1.069 -1.069 -0.343) 1.550 3.096 ( -0.395 0.395 0.821) 0.993 3.144 ( -0.438 0.438 -2.034) 2.126 4.101 ( -1.497 1.497 0.035) 2.117 4.587 ( 3.575 -3.575 4.489) 6.761 5.174 ( 0.144 -0.144 -0.353) 0.408 6.162 ( 0.871 -0.871 -0.104) 1.237 6.187 ( -0.731 0.731 2.023) 2.272 6.279 ( -1.955 1.955 -5.785) 6.412 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( 2.382 -2.382 0.000) 3.369 0.954 ( -0.607 0.607 -0.000) 0.859 0.965 ( -1.521 1.521 -0.000) 2.151 1.058 ( -2.186 2.186 -0.000) 3.092 1.090 ( 4.373 -4.373 0.000) 6.184 1.106 ( -5.037 5.037 -0.000) 7.123 1.311 ( -0.984 0.984 -0.000) 1.391 1.361 ( 0.907 -0.907 0.000) 1.283 1.420 ( -1.883 1.883 -0.000) 2.662 1.424 ( 2.849 -2.849 0.000) 4.029 1.479 ( 1.519 -1.519 0.000) 2.148 1.529 ( 2.390 -2.390 0.000) 3.381 2.063 ( 0.982 -0.982 0.000) 1.389 2.077 ( 0.158 -0.158 0.000) 0.224 2.104 ( -0.691 0.691 -0.000) 0.977 2.755 ( -1.118 1.118 -0.000) 1.581 2.759 ( -1.343 1.343 -0.000) 1.899 2.875 ( 1.333 -1.333 0.000) 1.886 3.043 ( 1.451 -1.451 0.000) 2.052 3.121 ( 0.480 -0.480 0.000) 0.678 3.140 ( -1.842 1.842 -0.000) 2.605 4.145 ( -2.094 2.094 -0.000) 2.962 4.503 ( 5.495 -5.495 0.000) 7.771 5.170 ( 0.012 -0.012 0.000) 0.017 6.136 ( 1.215 -1.215 0.000) 1.718 6.216 ( 0.702 -0.702 0.000) 0.992 6.311 ( -4.745 4.745 -0.000) 6.710 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( 0.000 -0.000 0.000) 0.000 0.925 ( 0.000 -0.000 0.000) 0.000 0.943 ( -0.000 0.000 -0.000) 0.000 0.943 ( -0.000 0.000 -0.000) 0.000 0.993 ( 0.000 -0.000 0.000) 0.000 1.172 ( 0.000 -0.000 0.000) 0.000 1.337 ( 0.000 -0.000 0.000) 0.000 1.374 ( 0.000 -0.000 0.000) 0.000 1.374 ( 0.000 -0.000 0.000) 0.000 1.495 ( 0.000 -0.000 0.000) 0.000 1.495 ( 0.000 -0.000 0.000) 0.000 1.601 ( -0.000 0.000 -0.000) 0.000 2.079 ( 0.000 -0.000 0.000) 0.000 2.085 ( 0.000 -0.000 0.000) 0.000 2.085 ( 0.000 -0.000 0.000) 0.000 2.726 ( 0.000 -0.000 0.000) 0.000 2.726 ( 0.000 -0.000 0.000) 0.000 2.916 ( 0.000 -0.000 0.000) 0.000 3.087 ( 0.000 -0.000 0.000) 0.000 3.087 ( 0.000 -0.000 0.000) 0.000 3.133 ( 0.000 -0.000 0.000) 0.000 4.083 ( 0.000 -0.000 0.000) 0.000 4.660 ( 0.000 -0.000 0.000) 0.000 5.174 ( 0.000 -0.000 0.000) 0.000 6.172 ( 0.000 -0.000 0.000) 0.000 6.172 ( 0.000 -0.000 0.000) 0.000 6.236 ( 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( 0.000 4.484 9.018) 10.071 0.598 ( 0.000 5.555 9.377) 10.899 0.938 ( 0.000 4.969 12.658) 13.598 0.997 ( 0.000 2.099 0.205) 2.109 1.070 ( 0.000 -1.198 1.470) 1.896 1.104 ( 0.000 1.313 1.549) 2.031 1.191 ( 0.000 1.478 0.029) 1.478 1.268 ( 0.000 1.374 3.025) 3.323 1.292 ( 0.000 2.468 3.734) 4.476 1.417 ( -0.000 -1.030 0.467) 1.131 1.464 ( 0.000 2.293 -0.277) 2.309 1.650 ( -0.000 -4.039 -1.931) 4.477 2.011 ( -0.000 -0.943 0.809) 1.242 2.050 ( 0.000 0.292 0.996) 1.038 2.093 ( 0.000 1.709 1.093) 2.028 2.812 ( -0.000 0.271 -2.506) 2.521 2.818 ( -0.000 0.717 -1.858) 1.991 2.873 ( -0.000 -1.606 0.599) 1.714 3.059 ( -0.000 -3.239 -0.423) 3.266 3.112 ( -0.000 -0.294 -0.765) 0.819 3.232 ( -0.000 0.563 -2.084) 2.159 4.120 ( 0.000 3.455 -0.098) 3.457 4.289 ( 0.000 -3.030 8.430) 8.958 5.197 ( -0.000 -0.513 -0.922) 1.055 6.135 ( -0.000 -2.432 -0.020) 2.432 6.183 ( 0.000 0.164 -0.160) 0.229 6.544 ( -0.000 1.526 -6.828) 6.997 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( 0.436 3.881 7.136) 8.134 0.775 ( -0.916 4.819 8.392) 9.721 0.996 ( 2.090 -0.354 -0.334) 2.146 1.027 ( 3.586 -1.907 0.306) 4.073 1.129 ( -1.753 1.363 0.016) 2.221 1.148 ( -4.819 3.718 6.073) 8.598 1.240 ( -2.386 3.850 -0.467) 4.554 1.319 ( 0.268 0.475 2.655) 2.710 1.367 ( -0.574 2.873 2.756) 4.022 1.408 ( 0.395 -1.827 1.404) 2.338 1.465 ( 0.710 0.580 -2.016) 2.214 1.564 ( 1.693 -5.043 -1.652) 5.570 2.004 ( 1.867 -0.200 1.431) 2.361 2.077 ( -1.676 0.395 0.838) 1.915 2.115 ( -0.001 0.673 0.086) 0.679 2.786 ( -0.366 0.211 -2.326) 2.364 2.814 ( -0.121 1.390 -1.193) 1.836 2.855 ( -0.069 -2.088 0.139) 2.094 3.030 ( -0.002 -1.981 0.746) 2.117 3.089 ( 2.307 0.082 -0.117) 2.312 3.218 ( -1.483 -0.006 -2.364) 2.790 4.163 ( -0.518 3.459 -0.437) 3.525 4.333 ( 1.968 -3.079 7.290) 8.154 5.181 ( 0.094 -0.395 -0.646) 0.763 6.118 ( 0.030 -1.338 0.998) 1.670 6.171 ( 2.387 0.365 0.162) 2.421 6.496 ( -3.317 0.489 -6.685) 7.479 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( 3.438 0.000 3.438) 4.862 0.898 ( 5.642 0.000 5.642) 7.980 0.941 ( -0.041 -0.000 -0.041) 0.058 0.978 ( 1.197 0.000 1.197) 1.692 1.146 ( -1.740 -0.000 -1.740) 2.460 1.270 ( -3.386 0.000 -3.386) 4.789 1.292 ( -2.523 0.000 -2.523) 3.568 1.320 ( 2.344 -0.000 2.344) 3.315 1.390 ( -0.448 0.000 -0.448) 0.633 1.405 ( 2.427 -0.000 2.427) 3.433 1.467 ( 0.978 0.000 0.978) 1.383 1.482 ( 0.763 -0.000 0.763) 1.079 2.000 ( 1.978 0.000 1.978) 2.798 2.104 ( -0.537 0.000 -0.537) 0.759 2.111 ( -0.239 0.000 -0.239) 0.338 2.776 ( -1.473 0.000 -1.473) 2.083 2.820 ( 0.286 -0.000 0.286) 0.405 2.840 ( -0.830 0.000 -0.830) 1.174 3.025 ( 0.741 0.000 0.741) 1.048 3.072 ( 1.525 0.000 1.525) 2.157 3.212 ( -2.216 0.000 -2.216) 3.134 4.187 ( -0.618 0.000 -0.618) 0.874 4.345 ( 4.702 -0.000 4.702) 6.650 5.174 ( -0.193 0.000 -0.193) 0.273 6.120 ( 0.933 0.000 0.933) 1.320 6.155 ( 1.643 0.000 1.643) 2.323 6.479 ( -5.614 0.000 -5.614) 7.940 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( 0.000 2.704 8.265) 8.696 0.802 ( 0.000 3.815 7.878) 8.753 1.001 ( 0.000 0.752 -0.065) 0.755 1.064 ( -0.000 0.369 -1.593) 1.636 1.083 ( -0.000 2.077 -3.213) 3.826 1.177 ( 0.000 1.099 -1.055) 1.523 1.182 ( 0.000 -0.729 7.814) 7.847 1.361 ( 0.000 0.745 4.230) 4.296 1.362 ( 0.000 1.276 1.384) 1.883 1.448 ( -0.000 -0.739 -0.681) 1.005 1.456 ( 0.000 -0.608 2.838) 2.903 1.604 ( -0.000 -3.720 -2.217) 4.331 2.042 ( 0.000 -0.660 1.724) 1.846 2.073 ( 0.000 0.046 0.900) 0.902 2.104 ( 0.000 0.974 -0.222) 0.999 2.754 ( -0.000 0.101 -2.162) 2.165 2.776 ( 0.000 1.860 -1.541) 2.415 2.885 ( -0.000 -1.960 0.364) 1.993 3.064 ( -0.000 -1.879 0.828) 2.054 3.098 ( -0.000 0.274 -0.374) 0.464 3.173 ( -0.000 0.538 -2.747) 2.799 4.119 ( 0.000 2.940 -0.014) 2.940 4.484 ( 0.000 -4.961 7.323) 8.845 5.178 ( -0.000 -0.296 -0.619) 0.686 6.151 ( 0.000 -1.330 1.577) 2.062 6.181 ( 0.000 0.502 -0.073) 0.507 6.369 ( -0.000 2.478 -7.617) 8.010 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( 2.870 1.614 5.681) 6.566 0.932 ( -1.447 1.862 3.778) 4.454 0.982 ( 1.441 -0.006 -0.725) 1.613 1.055 ( 3.125 -1.017 3.207) 4.591 1.082 ( -2.253 2.049 -3.024) 4.291 1.162 ( -0.977 2.471 -4.281) 5.039 1.249 ( -4.587 -2.339 0.884) 5.225 1.372 ( 1.439 0.345 0.231) 1.498 1.407 ( 0.507 -1.728 2.752) 3.289 1.437 ( -0.162 2.442 0.110) 2.450 1.473 ( 2.088 -0.115 2.169) 3.013 1.527 ( 0.937 -3.965 -1.762) 4.439 2.049 ( 1.524 -0.253 2.137) 2.637 2.090 ( -0.787 0.039 -0.239) 0.823 2.101 ( -0.222 0.237 -0.776) 0.841 2.742 ( -1.260 0.026 -1.192) 1.735 2.792 ( -0.053 2.837 -0.559) 2.892 2.858 ( 0.190 -2.602 0.070) 2.610 3.055 ( 1.804 -0.574 0.849) 2.075 3.100 ( 0.244 0.074 1.357) 1.380 3.155 ( -1.850 0.292 -2.808) 3.375 4.157 ( -0.778 2.530 -0.120) 2.649 4.472 ( 3.214 -4.463 3.641) 6.596 5.171 ( -0.036 -0.104 -0.237) 0.261 6.154 ( 2.444 -0.018 1.067) 2.667 6.189 ( 0.108 -0.224 2.206) 2.220 6.336 ( -4.474 1.877 -6.097) 7.792 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 6.594 -1.901 0.000) 6.863 0.909 ( 4.339 -4.579 0.000) 6.308 1.002 ( -0.770 0.696 -0.000) 1.038 1.043 ( 2.191 1.152 0.000) 2.476 1.103 ( -1.714 0.967 -0.000) 1.968 1.172 ( -0.349 0.585 -0.000) 0.681 1.259 ( -3.521 -4.682 0.000) 5.858 1.355 ( 2.272 0.598 0.000) 2.350 1.389 ( 1.055 -0.731 0.000) 1.284 1.449 ( 4.042 -0.484 0.000) 4.071 1.465 ( -0.016 -1.638 0.000) 1.638 1.501 ( -1.404 3.984 -0.000) 4.224 2.043 ( 1.775 -0.615 0.000) 1.879 2.074 ( 0.616 -0.075 0.000) 0.620 2.114 ( -0.850 0.090 -0.000) 0.855 2.756 ( -2.334 -0.069 -0.000) 2.336 2.824 ( 0.024 3.051 -0.000) 3.052 2.829 ( -0.299 -2.431 0.000) 2.449 3.032 ( 2.105 0.560 0.000) 2.178 3.108 ( 0.175 -0.532 0.000) 0.560 3.171 ( -2.798 0.749 -0.000) 2.896 4.180 ( -0.928 -0.663 0.000) 1.140 4.407 ( 5.991 -0.467 0.000) 6.009 5.172 ( -0.334 0.195 -0.000) 0.386 6.129 ( 2.460 0.456 0.000) 2.502 6.197 ( 0.293 -0.842 0.000) 0.892 6.388 ( -6.782 1.324 -0.000) 6.910 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( 0.000 0.663 0.000) 0.663 0.953 ( 0.000 2.017 0.000) 2.017 0.974 ( 0.000 1.999 -0.000) 1.999 0.980 ( 0.000 2.597 -0.000) 2.597 1.033 ( 0.000 3.469 0.000) 3.469 1.161 ( -0.000 -0.762 0.000) 0.762 1.278 ( -0.000 -4.680 0.000) 4.680 1.373 ( 0.000 0.258 0.000) 0.258 1.401 ( 0.000 2.254 -0.000) 2.254 1.467 ( -0.000 -2.393 0.000) 2.393 1.498 ( 0.000 0.174 0.000) 0.174 1.560 ( -0.000 -3.218 -0.000) 3.218 2.080 ( 0.000 0.089 -0.000) 0.089 2.085 ( 0.000 -0.028 0.000) 0.028 2.085 ( -0.000 -0.028 0.000) 0.028 2.726 ( 0.000 0.001 0.000) 0.001 2.756 ( 0.000 2.400 0.000) 2.400 2.889 ( -0.000 -2.175 0.000) 2.175 3.086 ( -0.000 -0.067 0.000) 0.067 3.094 ( 0.000 0.580 0.000) 0.580 3.127 ( -0.000 -0.541 0.000) 0.541 4.118 ( 0.000 2.785 0.000) 2.785 4.578 ( -0.000 -5.814 0.000) 5.814 5.171 ( -0.000 -0.193 0.000) 0.193 6.180 ( 0.000 0.648 0.000) 0.648 6.217 ( 0.000 2.952 0.000) 2.952 6.225 ( -0.000 -0.886 0.000) 0.886 ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( 0.000 -0.000 0.000) 0.000 0.993 ( -0.000 -0.783 0.000) 0.783 0.993 ( 0.000 0.783 0.000) 0.783 1.020 ( -0.000 -0.000 -0.000) 0.000 1.148 ( -0.000 -5.932 0.000) 5.932 1.148 ( 0.000 5.932 0.000) 5.932 1.149 ( -0.000 -0.000 -0.000) 0.000 1.403 ( -0.000 -2.424 0.000) 2.424 1.403 ( 0.000 2.424 0.000) 2.424 1.473 ( -0.000 -0.000 -0.000) 0.000 1.473 ( 0.000 0.000 -0.000) 0.000 1.500 ( 0.000 -0.000 0.000) 0.000 2.083 ( -0.000 -0.135 0.000) 0.135 2.083 ( 0.000 0.135 -0.000) 0.135 2.084 ( 0.000 -0.000 0.000) 0.000 2.726 ( 0.000 -0.000 0.000) 0.000 2.824 ( -0.000 -3.170 0.000) 3.170 2.824 ( 0.000 3.170 0.000) 3.170 3.085 ( 0.000 -0.000 0.000) 0.000 3.111 ( -0.000 -0.769 0.000) 0.769 3.111 ( 0.000 0.769 0.000) 0.769 4.169 ( -0.000 -0.000 0.000) 0.000 4.484 ( 0.000 0.000 0.000) 0.000 5.169 ( 0.000 -0.000 0.000) 0.000 6.200 ( -0.000 -1.073 0.000) 1.073 6.200 ( 0.000 1.073 0.000) 1.073 6.259 ( -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 17.863 17.863 17.863 -0.000 0.000 0.000 3/13824 20.0 5.033 5.033 5.033 -0.000 0.000 0.000 3/13824 30.0 2.772 2.772 2.772 -0.000 0.000 0.000 3/13824 40.0 1.929 1.929 1.929 -0.000 0.000 0.000 3/13824 50.0 1.499 1.499 1.499 -0.000 0.000 0.000 3/13824 60.0 1.237 1.237 1.237 -0.000 0.000 0.000 3/13824 70.0 1.059 1.059 1.059 -0.000 0.000 0.000 3/13824 80.0 0.929 0.929 0.929 -0.000 0.000 0.000 3/13824 90.0 0.829 0.829 0.829 -0.000 0.000 0.000 3/13824 100.0 0.750 0.750 0.750 -0.000 0.000 0.000 3/13824 110.0 0.685 0.685 0.685 -0.000 0.000 0.000 3/13824 120.0 0.630 0.630 0.630 -0.000 0.000 0.000 3/13824 130.0 0.584 0.584 0.584 -0.000 0.000 0.000 3/13824 140.0 0.544 0.544 0.544 -0.000 0.000 0.000 3/13824 150.0 0.509 0.509 0.509 -0.000 0.000 0.000 3/13824 160.0 0.479 0.479 0.479 -0.000 0.000 0.000 3/13824 170.0 0.452 0.452 0.452 -0.000 0.000 0.000 3/13824 180.0 0.428 0.428 0.428 -0.000 0.000 0.000 3/13824 190.0 0.406 0.406 0.406 -0.000 0.000 0.000 3/13824 200.0 0.386 0.386 0.386 -0.000 0.000 0.000 3/13824 210.0 0.368 0.368 0.368 -0.000 0.000 0.000 3/13824 220.0 0.352 0.352 0.352 -0.000 0.000 0.000 3/13824 230.0 0.337 0.337 0.337 -0.000 0.000 0.000 3/13824 240.0 0.324 0.324 0.324 -0.000 0.000 0.000 3/13824 250.0 0.311 0.311 0.311 -0.000 0.000 0.000 3/13824 260.0 0.299 0.299 0.299 -0.000 0.000 0.000 3/13824 270.0 0.289 0.289 0.289 -0.000 0.000 0.000 3/13824 280.0 0.279 0.279 0.279 -0.000 0.000 0.000 3/13824 290.0 0.269 0.269 0.269 -0.000 0.000 0.000 3/13824 300.0 0.260 0.260 0.260 -0.000 0.000 0.000 3/13824 310.0 0.252 0.252 0.252 -0.000 0.000 0.000 3/13824 320.0 0.244 0.244 0.244 -0.000 0.000 0.000 3/13824 330.0 0.237 0.237 0.237 -0.000 0.000 0.000 3/13824 340.0 0.230 0.230 0.230 -0.000 0.000 0.000 3/13824 350.0 0.224 0.224 0.224 -0.000 0.000 0.000 3/13824 360.0 0.218 0.218 0.218 -0.000 0.000 0.000 3/13824 370.0 0.212 0.212 0.212 -0.000 0.000 0.000 3/13824 380.0 0.207 0.207 0.207 -0.000 0.000 0.000 3/13824 390.0 0.201 0.201 0.201 -0.000 0.000 0.000 3/13824 400.0 0.196 0.196 0.196 -0.000 0.000 0.000 3/13824 410.0 0.192 0.192 0.192 -0.000 0.000 0.000 3/13824 420.0 0.187 0.187 0.187 -0.000 0.000 0.000 3/13824 430.0 0.183 0.183 0.183 -0.000 0.000 0.000 3/13824 440.0 0.179 0.179 0.179 -0.000 0.000 0.000 3/13824 450.0 0.175 0.175 0.175 -0.000 0.000 0.000 3/13824 460.0 0.171 0.171 0.171 -0.000 0.000 0.000 3/13824 470.0 0.167 0.167 0.167 -0.000 0.000 0.000 3/13824 480.0 0.164 0.164 0.164 -0.000 0.000 0.000 3/13824 490.0 0.161 0.161 0.161 -0.000 0.000 0.000 3/13824 500.0 0.158 0.158 0.158 -0.000 0.000 0.000 3/13824 510.0 0.155 0.155 0.155 -0.000 0.000 0.000 3/13824 520.0 0.152 0.152 0.152 -0.000 0.000 0.000 3/13824 530.0 0.149 0.149 0.149 -0.000 0.000 0.000 3/13824 540.0 0.146 0.146 0.146 -0.000 0.000 0.000 3/13824 550.0 0.143 0.143 0.143 -0.000 0.000 0.000 3/13824 560.0 0.141 0.141 0.141 -0.000 0.000 0.000 3/13824 570.0 0.138 0.138 0.138 -0.000 0.000 0.000 3/13824 580.0 0.136 0.136 0.136 -0.000 0.000 0.000 3/13824 590.0 0.134 0.134 0.134 -0.000 0.000 0.000 3/13824 600.0 0.132 0.132 0.132 -0.000 0.000 0.000 3/13824 610.0 0.129 0.129 0.129 -0.000 0.000 0.000 3/13824 620.0 0.127 0.127 0.127 -0.000 0.000 0.000 3/13824 630.0 0.125 0.125 0.125 -0.000 0.000 0.000 3/13824 640.0 0.123 0.123 0.123 -0.000 0.000 0.000 3/13824 650.0 0.122 0.122 0.122 -0.000 0.000 0.000 3/13824 660.0 0.120 0.120 0.120 -0.000 0.000 0.000 3/13824 670.0 0.118 0.118 0.118 -0.000 0.000 0.000 3/13824 680.0 0.116 0.116 0.116 -0.000 0.000 0.000 3/13824 690.0 0.115 0.115 0.115 -0.000 0.000 0.000 3/13824 700.0 0.113 0.113 0.113 -0.000 0.000 0.000 3/13824 710.0 0.111 0.111 0.111 -0.000 0.000 0.000 3/13824 720.0 0.110 0.110 0.110 -0.000 0.000 0.000 3/13824 730.0 0.108 0.108 0.108 -0.000 0.000 0.000 3/13824 740.0 0.107 0.107 0.107 -0.000 0.000 0.000 3/13824 750.0 0.105 0.105 0.105 -0.000 0.000 0.000 3/13824 760.0 0.104 0.104 0.104 -0.000 0.000 0.000 3/13824 770.0 0.103 0.103 0.103 -0.000 0.000 0.000 3/13824 780.0 0.101 0.101 0.101 -0.000 0.000 0.000 3/13824 790.0 0.100 0.100 0.100 -0.000 0.000 0.000 3/13824 800.0 0.099 0.099 0.099 -0.000 0.000 0.000 3/13824 810.0 0.098 0.098 0.098 -0.000 0.000 0.000 3/13824 820.0 0.097 0.097 0.097 -0.000 0.000 0.000 3/13824 830.0 0.095 0.095 0.095 -0.000 0.000 0.000 3/13824 840.0 0.094 0.094 0.094 -0.000 0.000 0.000 3/13824 850.0 0.093 0.093 0.093 -0.000 0.000 0.000 3/13824 860.0 0.092 0.092 0.092 -0.000 0.000 0.000 3/13824 870.0 0.091 0.091 0.091 -0.000 0.000 0.000 3/13824 880.0 0.090 0.090 0.090 -0.000 0.000 0.000 3/13824 890.0 0.089 0.089 0.089 -0.000 0.000 0.000 3/13824 900.0 0.088 0.088 0.088 -0.000 0.000 0.000 3/13824 910.0 0.087 0.087 0.087 -0.000 0.000 0.000 3/13824 920.0 0.086 0.086 0.086 -0.000 0.000 0.000 3/13824 930.0 0.085 0.085 0.085 -0.000 0.000 0.000 3/13824 940.0 0.084 0.084 0.084 -0.000 0.000 0.000 3/13824 950.0 0.083 0.083 0.083 -0.000 0.000 0.000 3/13824 960.0 0.083 0.083 0.083 -0.000 0.000 0.000 3/13824 970.0 0.082 0.082 0.082 -0.000 0.000 0.000 3/13824 980.0 0.081 0.081 0.081 -0.000 0.000 0.000 3/13824 990.0 0.080 0.080 0.080 -0.000 0.000 0.000 3/13824 1000.0 0.079 0.079 0.079 -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 20:58:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|