----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:50:48]------------------------- 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 5.400246579999998 5.400246579999998 b 5.400246579999998 0.000000000000000 5.400246579999998 c 5.400246579999998 5.400246579999998 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 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 *4 In 0.50000000000000 0.50000000000000 0.50000000000000 114.818 *5 Br 0.25201240775187 0.74798759224813 0.74798759224813 79.904 6 Br 0.25201240775187 0.25201240775187 0.74798759224813 79.904 7 Br 0.74798759224813 0.74798759224813 0.25201240775187 79.904 8 Br 0.25201240775187 0.74798759224813 0.25201240775187 79.904 9 Br 0.74798759224813 0.25201240775187 0.74798759224813 79.904 10 Br 0.74798759224813 0.25201240775187 0.25201240775187 79.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.800493159999997 0.000000000000000 0.000000000000000 b 0.000000000000000 10.800493159999997 0.000000000000000 c 0.000000000000000 0.000000000000000 10.800493159999997 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 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 3 10 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 3 11 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 3 12 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 3 *13 In 0.50000000000000 0.00000000000000 0.00000000000000 114.818 > 4 14 In 0.50000000000000 0.50000000000000 0.50000000000000 114.818 > 4 15 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 > 4 16 In 0.00000000000000 0.50000000000000 0.00000000000000 114.818 > 4 *17 Br 0.74798759224813 0.00000000000000 0.00000000000000 79.904 > 5 18 Br 0.50000000000000 0.00000000000000 0.75201240775187 79.904 > 6 19 Br 0.00000000000000 0.00000000000000 0.74798759224813 79.904 > 7 20 Br 0.50000000000000 0.75201240775187 0.00000000000000 79.904 > 8 21 Br 0.50000000000000 0.24798759224813 0.00000000000000 79.904 > 9 22 Br 0.25201240775187 0.00000000000000 0.00000000000000 79.904 > 10 23 Br 0.74798759224813 0.50000000000000 0.50000000000000 79.904 > 5 24 Br 0.50000000000000 0.50000000000000 0.25201240775187 79.904 > 6 25 Br 0.00000000000000 0.50000000000000 0.24798759224813 79.904 > 7 26 Br 0.50000000000000 0.25201240775187 0.50000000000000 79.904 > 8 27 Br 0.50000000000000 0.74798759224813 0.50000000000000 79.904 > 9 28 Br 0.25201240775187 0.50000000000000 0.50000000000000 79.904 > 10 29 Br 0.24798759224813 0.00000000000000 0.50000000000000 79.904 > 5 30 Br 0.00000000000000 0.00000000000000 0.25201240775187 79.904 > 6 31 Br 0.50000000000000 0.00000000000000 0.24798759224813 79.904 > 7 32 Br 0.00000000000000 0.75201240775187 0.50000000000000 79.904 > 8 33 Br 0.00000000000000 0.24798759224813 0.50000000000000 79.904 > 9 34 Br 0.75201240775187 0.00000000000000 0.50000000000000 79.904 > 10 35 Br 0.24798759224813 0.50000000000000 0.00000000000000 79.904 > 5 36 Br 0.00000000000000 0.50000000000000 0.75201240775187 79.904 > 6 37 Br 0.50000000000000 0.50000000000000 0.74798759224813 79.904 > 7 38 Br 0.00000000000000 0.25201240775187 0.00000000000000 79.904 > 8 39 Br 0.00000000000000 0.74798759224813 0.00000000000000 79.904 > 9 40 Br 0.75201240775187 0.50000000000000 0.00000000000000 79.904 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.800493159999997 0.000000000000000 0.000000000000000 b 0.000000000000000 10.800493159999997 0.000000000000000 c 0.000000000000000 0.000000000000000 10.800493159999997 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 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 3 10 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 3 11 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 3 12 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 3 *13 In 0.50000000000000 0.00000000000000 0.00000000000000 114.818 > 4 14 In 0.50000000000000 0.50000000000000 0.50000000000000 114.818 > 4 15 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 > 4 16 In 0.00000000000000 0.50000000000000 0.00000000000000 114.818 > 4 *17 Br 0.74798759224813 0.00000000000000 0.00000000000000 79.904 > 5 18 Br 0.50000000000000 0.00000000000000 0.75201240775187 79.904 > 6 19 Br 0.00000000000000 0.00000000000000 0.74798759224813 79.904 > 7 20 Br 0.50000000000000 0.75201240775187 0.00000000000000 79.904 > 8 21 Br 0.50000000000000 0.24798759224813 0.00000000000000 79.904 > 9 22 Br 0.25201240775187 0.00000000000000 0.00000000000000 79.904 > 10 23 Br 0.74798759224813 0.50000000000000 0.50000000000000 79.904 > 5 24 Br 0.50000000000000 0.50000000000000 0.25201240775187 79.904 > 6 25 Br 0.00000000000000 0.50000000000000 0.24798759224813 79.904 > 7 26 Br 0.50000000000000 0.25201240775187 0.50000000000000 79.904 > 8 27 Br 0.50000000000000 0.74798759224813 0.50000000000000 79.904 > 9 28 Br 0.25201240775187 0.50000000000000 0.50000000000000 79.904 > 10 29 Br 0.24798759224813 0.00000000000000 0.50000000000000 79.904 > 5 30 Br 0.00000000000000 0.00000000000000 0.25201240775187 79.904 > 6 31 Br 0.50000000000000 0.00000000000000 0.24798759224813 79.904 > 7 32 Br 0.00000000000000 0.75201240775187 0.50000000000000 79.904 > 8 33 Br 0.00000000000000 0.24798759224813 0.50000000000000 79.904 > 9 34 Br 0.75201240775187 0.00000000000000 0.50000000000000 79.904 > 10 35 Br 0.24798759224813 0.50000000000000 0.00000000000000 79.904 > 5 36 Br 0.00000000000000 0.50000000000000 0.75201240775187 79.904 > 6 37 Br 0.50000000000000 0.50000000000000 0.74798759224813 79.904 > 7 38 Br 0.00000000000000 0.25201240775187 0.00000000000000 79.904 > 8 39 Br 0.00000000000000 0.74798759224813 0.00000000000000 79.904 > 9 40 Br 0.75201240775187 0.50000000000000 0.00000000000000 79.904 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7686503 0.0000000 0.0000000 0.0000000 3.7686503 0.0000000 0.0000000 0.0000000 3.7686503 -------------------------- Born effective charges -------------------------- 1 Cs 1.3600907 0.0000000 0.0000000 0.0000000 1.3600907 0.0000000 0.0000000 0.0000000 1.3600907 2 Cs 1.3600907 0.0000000 0.0000000 0.0000000 1.3600907 0.0000000 0.0000000 0.0000000 1.3600907 3 Li 1.6001613 0.0000000 0.0000000 0.0000000 1.6001613 0.0000000 0.0000000 0.0000000 1.6001613 4 In 3.2620435 0.0000000 0.0000000 0.0000000 3.2620435 0.0000000 0.0000000 0.0000000 3.2620435 5 Br -2.1553384 0.0000000 0.0000000 0.0000000 -0.8179273 0.0000000 0.0000000 0.0000000 -0.8179273 6 Br -0.8179273 0.0000000 0.0000000 0.0000000 -0.8179273 0.0000000 0.0000000 0.0000000 -2.1553384 7 Br -0.8179273 0.0000000 0.0000000 0.0000000 -0.8179273 0.0000000 0.0000000 0.0000000 -2.1553384 8 Br -0.8179273 0.0000000 0.0000000 0.0000000 -2.1553384 0.0000000 0.0000000 0.0000000 -0.8179273 9 Br -0.8179273 0.0000000 0.0000000 0.0000000 -2.1553384 0.0000000 0.0000000 0.0000000 -0.8179273 10 Br -2.1553384 0.0000000 0.0000000 0.0000000 -0.8179273 0.0000000 0.0000000 0.0000000 -0.8179273 ---------------------------------------------------------------------------- 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: 120/120 Permutation basis: 2352/2352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 70 Number of blocks in projector: 70 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: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 14 Use standard eigh solver. Tree of FC basis block matrices: - (70, 65), data: False |-- (14, 14), data: True |-- (56, 51), data: True ----- Solver_atoms: 1 -- 40 / 40 Time (Solver_compr_matrix_reshape): 0.000 Solver_block: 80 / 80 - Time: 0.012 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.012 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 120/120 Permutation basis: 2352/2352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 70 Number of blocks in projector: 70 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: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 14 Use standard eigh solver. Tree of FC basis block matrices: - (70, 65), data: False |-- (14, 14), data: True |-- (56, 51), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 04:50:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:50:51]------------------------- 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 5.400246579999998 5.400246579999998 b 5.400246579999998 0.000000000000000 5.400246579999998 c 5.400246579999998 5.400246579999998 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 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 4 In 0.50000000000000 0.50000000000000 0.50000000000000 114.818 5 Br 0.25201240775187 0.74798759224813 0.74798759224813 79.904 6 Br 0.25201240775187 0.25201240775187 0.74798759224813 79.904 7 Br 0.74798759224813 0.74798759224813 0.25201240775187 79.904 8 Br 0.25201240775187 0.74798759224813 0.25201240775187 79.904 9 Br 0.74798759224813 0.25201240775187 0.74798759224813 79.904 10 Br 0.74798759224813 0.25201240775187 0.25201240775187 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.800493159999997 0.000000000000000 0.000000000000000 b 0.000000000000000 10.800493159999997 0.000000000000000 c 0.000000000000000 0.000000000000000 10.800493159999997 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 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 9 10 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 9 11 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 9 12 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 9 13 In 0.50000000000000 0.00000000000000 0.00000000000000 114.818 > 13 14 In 0.50000000000000 0.50000000000000 0.50000000000000 114.818 > 13 15 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 > 13 16 In 0.00000000000000 0.50000000000000 0.00000000000000 114.818 > 13 17 Br 0.74798759224813 0.00000000000000 0.00000000000000 79.904 > 17 18 Br 0.50000000000000 0.00000000000000 0.75201240775187 79.904 > 18 19 Br 0.00000000000000 0.00000000000000 0.74798759224813 79.904 > 19 20 Br 0.50000000000000 0.75201240775187 0.00000000000000 79.904 > 20 21 Br 0.50000000000000 0.24798759224813 0.00000000000000 79.904 > 21 22 Br 0.25201240775187 0.00000000000000 0.00000000000000 79.904 > 22 23 Br 0.74798759224813 0.50000000000000 0.50000000000000 79.904 > 17 24 Br 0.50000000000000 0.50000000000000 0.25201240775187 79.904 > 18 25 Br 0.00000000000000 0.50000000000000 0.24798759224813 79.904 > 19 26 Br 0.50000000000000 0.25201240775187 0.50000000000000 79.904 > 20 27 Br 0.50000000000000 0.74798759224813 0.50000000000000 79.904 > 21 28 Br 0.25201240775187 0.50000000000000 0.50000000000000 79.904 > 22 29 Br 0.24798759224813 0.00000000000000 0.50000000000000 79.904 > 17 30 Br 0.00000000000000 0.00000000000000 0.25201240775187 79.904 > 18 31 Br 0.50000000000000 0.00000000000000 0.24798759224813 79.904 > 19 32 Br 0.00000000000000 0.75201240775187 0.50000000000000 79.904 > 20 33 Br 0.00000000000000 0.24798759224813 0.50000000000000 79.904 > 21 34 Br 0.75201240775187 0.00000000000000 0.50000000000000 79.904 > 22 35 Br 0.24798759224813 0.50000000000000 0.00000000000000 79.904 > 17 36 Br 0.00000000000000 0.50000000000000 0.75201240775187 79.904 > 18 37 Br 0.50000000000000 0.50000000000000 0.74798759224813 79.904 > 19 38 Br 0.00000000000000 0.25201240775187 0.00000000000000 79.904 > 20 39 Br 0.00000000000000 0.74798759224813 0.00000000000000 79.904 > 21 40 Br 0.75201240775187 0.50000000000000 0.00000000000000 79.904 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7686503 0.0000000 0.0000000 0.0000000 3.7686503 0.0000000 0.0000000 0.0000000 3.7686503 -------------------------- Born effective charges -------------------------- 1 Cs 1.3600907 0.0000000 0.0000000 0.0000000 1.3600907 0.0000000 0.0000000 0.0000000 1.3600907 2 Cs 1.3600907 0.0000000 0.0000000 0.0000000 1.3600907 0.0000000 0.0000000 0.0000000 1.3600907 3 Li 1.6001613 0.0000000 0.0000000 0.0000000 1.6001613 0.0000000 0.0000000 0.0000000 1.6001613 4 In 3.2620435 0.0000000 0.0000000 0.0000000 3.2620435 0.0000000 0.0000000 0.0000000 3.2620435 5 Br -2.1553384 0.0000000 0.0000000 0.0000000 -0.8179273 0.0000000 0.0000000 0.0000000 -0.8179273 6 Br -0.8179273 0.0000000 0.0000000 0.0000000 -0.8179273 0.0000000 0.0000000 0.0000000 -2.1553384 7 Br -0.8179273 0.0000000 0.0000000 0.0000000 -0.8179273 0.0000000 0.0000000 0.0000000 -2.1553384 8 Br -0.8179273 0.0000000 0.0000000 0.0000000 -2.1553384 0.0000000 0.0000000 0.0000000 -0.8179273 9 Br -0.8179273 0.0000000 0.0000000 0.0000000 -2.1553384 0.0000000 0.0000000 0.0000000 -0.8179273 10 Br -2.1553384 0.0000000 0.0000000 0.0000000 -0.8179273 0.0000000 0.0000000 0.0000000 -0.8179273 ---------------------------------------------------------------------------- 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] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000036 (zyy) 0.00000036 (zyy) 0.00000036 (zyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) 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 2026-01-09 04:50:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:50:52]------------------------- 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 5.400246579999998 5.400246579999998 b 5.400246579999998 0.000000000000000 5.400246579999998 c 5.400246579999998 5.400246579999998 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 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 4 In 0.50000000000000 0.50000000000000 0.50000000000000 114.818 5 Br 0.25201240775187 0.74798759224813 0.74798759224813 79.904 6 Br 0.25201240775187 0.25201240775187 0.74798759224813 79.904 7 Br 0.74798759224813 0.74798759224813 0.25201240775187 79.904 8 Br 0.25201240775187 0.74798759224813 0.25201240775187 79.904 9 Br 0.74798759224813 0.25201240775187 0.74798759224813 79.904 10 Br 0.74798759224813 0.25201240775187 0.25201240775187 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.800493159999997 0.000000000000000 0.000000000000000 b 0.000000000000000 10.800493159999997 0.000000000000000 c 0.000000000000000 0.000000000000000 10.800493159999997 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 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 9 10 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 9 11 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 9 12 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 9 13 In 0.50000000000000 0.00000000000000 0.00000000000000 114.818 > 13 14 In 0.50000000000000 0.50000000000000 0.50000000000000 114.818 > 13 15 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 > 13 16 In 0.00000000000000 0.50000000000000 0.00000000000000 114.818 > 13 17 Br 0.74798759224813 0.00000000000000 0.00000000000000 79.904 > 17 18 Br 0.50000000000000 0.00000000000000 0.75201240775187 79.904 > 18 19 Br 0.00000000000000 0.00000000000000 0.74798759224813 79.904 > 19 20 Br 0.50000000000000 0.75201240775187 0.00000000000000 79.904 > 20 21 Br 0.50000000000000 0.24798759224813 0.00000000000000 79.904 > 21 22 Br 0.25201240775187 0.00000000000000 0.00000000000000 79.904 > 22 23 Br 0.74798759224813 0.50000000000000 0.50000000000000 79.904 > 17 24 Br 0.50000000000000 0.50000000000000 0.25201240775187 79.904 > 18 25 Br 0.00000000000000 0.50000000000000 0.24798759224813 79.904 > 19 26 Br 0.50000000000000 0.25201240775187 0.50000000000000 79.904 > 20 27 Br 0.50000000000000 0.74798759224813 0.50000000000000 79.904 > 21 28 Br 0.25201240775187 0.50000000000000 0.50000000000000 79.904 > 22 29 Br 0.24798759224813 0.00000000000000 0.50000000000000 79.904 > 17 30 Br 0.00000000000000 0.00000000000000 0.25201240775187 79.904 > 18 31 Br 0.50000000000000 0.00000000000000 0.24798759224813 79.904 > 19 32 Br 0.00000000000000 0.75201240775187 0.50000000000000 79.904 > 20 33 Br 0.00000000000000 0.24798759224813 0.50000000000000 79.904 > 21 34 Br 0.75201240775187 0.00000000000000 0.50000000000000 79.904 > 22 35 Br 0.24798759224813 0.50000000000000 0.00000000000000 79.904 > 17 36 Br 0.00000000000000 0.50000000000000 0.75201240775187 79.904 > 18 37 Br 0.50000000000000 0.50000000000000 0.74798759224813 79.904 > 19 38 Br 0.00000000000000 0.25201240775187 0.00000000000000 79.904 > 20 39 Br 0.00000000000000 0.74798759224813 0.00000000000000 79.904 > 21 40 Br 0.75201240775187 0.50000000000000 0.00000000000000 79.904 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.7686503 0.0000000 0.0000000 0.0000000 3.7686503 0.0000000 0.0000000 0.0000000 3.7686503 -------------------------- Born effective charges -------------------------- 1 Cs 1.3600907 0.0000000 0.0000000 0.0000000 1.3600907 0.0000000 0.0000000 0.0000000 1.3600907 2 Cs 1.3600907 0.0000000 0.0000000 0.0000000 1.3600907 0.0000000 0.0000000 0.0000000 1.3600907 3 Li 1.6001613 0.0000000 0.0000000 0.0000000 1.6001613 0.0000000 0.0000000 0.0000000 1.6001613 4 In 3.2620435 0.0000000 0.0000000 0.0000000 3.2620435 0.0000000 0.0000000 0.0000000 3.2620435 5 Br -2.1553384 0.0000000 0.0000000 0.0000000 -0.8179273 0.0000000 0.0000000 0.0000000 -0.8179273 6 Br -0.8179273 0.0000000 0.0000000 0.0000000 -0.8179273 0.0000000 0.0000000 0.0000000 -2.1553384 7 Br -0.8179273 0.0000000 0.0000000 0.0000000 -0.8179273 0.0000000 0.0000000 0.0000000 -2.1553384 8 Br -0.8179273 0.0000000 0.0000000 0.0000000 -2.1553384 0.0000000 0.0000000 0.0000000 -0.8179273 9 Br -0.8179273 0.0000000 0.0000000 0.0000000 -2.1553384 0.0000000 0.0000000 0.0000000 -0.8179273 10 Br -2.1553384 0.0000000 0.0000000 0.0000000 -0.8179273 0.0000000 0.0000000 0.0000000 -0.8179273 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000036 (zyy) 0.00000036 (zyy) 0.00000036 (zyy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.61, 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 1.46e-03 1.25e-05 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 0.561 ( 0.000 0.000 0.000) 0.000 0.561 ( 0.000 0.000 0.000) 0.000 0.561 ( 0.000 0.000 0.000) 0.000 1.251 ( 0.000 0.000 0.000) 0.000 1.251 ( 0.000 0.000 0.000) 0.000 1.251 ( 0.000 0.000 0.000) 0.000 1.399 ( 0.000 0.000 0.000) 0.000 1.399 ( 0.000 0.000 0.000) 0.000 1.399 ( 0.000 0.000 0.000) 0.000 1.644 ( 0.000 0.000 0.000) 0.000 1.644 ( 0.000 0.000 0.000) 0.000 1.644 ( 0.000 0.000 0.000) 0.000 1.951 ( 0.000 0.000 0.000) 0.000 1.951 ( 0.000 0.000 0.000) 0.000 1.951 ( 0.000 0.000 0.000) 0.000 2.439 ( 0.000 0.000 0.000) 0.000 2.439 ( 0.000 0.000 0.000) 0.000 2.439 ( 0.000 0.000 0.000) 0.000 2.926 ( 0.000 0.000 0.000) 0.000 2.926 ( 0.000 0.000 0.000) 0.000 4.806 ( 0.000 0.000 0.000) 0.000 4.806 ( 0.000 0.000 0.000) 0.000 4.806 ( 0.000 0.000 0.000) 0.000 5.168 ( 0.000 0.000 0.000) 0.000 6.164 ( 0.000 0.000 0.000) 0.000 6.164 ( 0.000 0.000 0.000) 0.000 6.164 ( 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 1.46e-03 1.25e-05 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| 0.316 ( -8.629 8.629 8.629) 14.946 0.316 ( -8.629 8.629 8.629) 14.946 0.538 ( -14.257 14.257 14.257) 24.694 0.638 ( -3.925 3.925 3.925) 6.798 0.638 ( -3.925 3.925 3.925) 6.798 0.644 ( -4.354 4.354 4.354) 7.541 1.250 ( 0.044 -0.044 -0.044) 0.077 1.250 ( 0.044 -0.044 -0.044) 0.077 1.266 ( -0.886 0.886 0.886) 1.535 1.437 ( -1.888 1.888 1.888) 3.270 1.437 ( -1.888 1.888 1.888) 3.270 1.479 ( -3.376 3.376 3.376) 5.847 1.629 ( 0.870 -0.870 -0.870) 1.506 1.666 ( -1.179 1.179 1.179) 2.042 1.666 ( -1.179 1.179 1.179) 2.042 1.985 ( -2.257 2.257 2.257) 3.908 1.985 ( -2.257 2.257 2.257) 3.908 2.426 ( 0.758 -0.758 -0.758) 1.312 2.426 ( 0.758 -0.758 -0.758) 1.312 2.431 ( 0.444 -0.444 -0.444) 0.769 2.736 ( -0.978 0.978 0.978) 1.694 2.992 ( -3.559 3.559 3.559) 6.164 2.992 ( -3.559 3.559 3.559) 6.164 4.798 ( 0.385 -0.385 -0.385) 0.667 4.798 ( 0.385 -0.385 -0.385) 0.667 5.121 ( 2.672 -2.672 -2.672) 4.628 5.836 ( -0.681 0.681 0.681) 1.180 6.066 ( 5.514 -5.514 -5.514) 9.551 6.066 ( 5.514 -5.514 -5.514) 9.551 6.810 ( 3.870 -3.870 -3.870) 6.703 ======================= 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 1.46e-03 1.25e-05 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| 0.585 ( -6.738 6.738 6.738) 11.670 0.585 ( -6.738 6.738 6.738) 11.670 0.788 ( -4.122 4.122 4.122) 7.140 0.788 ( -4.122 4.122 4.122) 7.140 0.825 ( -5.583 5.583 5.583) 9.670 0.954 ( -9.378 9.378 9.378) 16.242 1.251 ( -0.236 0.236 0.236) 0.409 1.251 ( -0.236 0.236 0.236) 0.409 1.307 ( -1.311 1.311 1.311) 2.270 1.488 ( -0.407 0.407 0.407) 0.705 1.488 ( -0.407 0.407 0.407) 0.705 1.584 ( 1.669 -1.669 -1.669) 2.891 1.633 ( -4.975 4.975 4.975) 8.617 1.727 ( -2.455 2.455 2.455) 4.252 1.727 ( -2.455 2.455 2.455) 4.252 2.127 ( -5.724 5.724 5.724) 9.914 2.127 ( -5.724 5.724 5.724) 9.914 2.390 ( 1.177 -1.177 -1.177) 2.039 2.390 ( 1.177 -1.177 -1.177) 2.039 2.415 ( 0.336 -0.336 -0.336) 0.582 2.793 ( -2.424 2.424 2.424) 4.198 3.147 ( -4.910 4.910 4.910) 8.504 3.147 ( -4.910 4.910 4.910) 8.504 4.793 ( -0.379 0.379 0.379) 0.657 4.793 ( -0.379 0.379 0.379) 0.657 4.991 ( 4.614 -4.614 -4.614) 7.991 5.796 ( 9.692 -9.692 -9.692) 16.787 5.796 ( 9.692 -9.692 -9.692) 16.787 5.868 ( -1.084 1.084 1.084) 1.878 6.637 ( 5.615 -5.615 -5.615) 9.726 ======================= 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 1.46e-03 1.25e-05 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| 0.778 ( -4.336 4.336 4.336) 7.510 0.778 ( -4.336 4.336 4.336) 7.510 0.893 ( -1.573 1.573 1.573) 2.724 0.893 ( -1.573 1.573 1.573) 2.724 1.003 ( -4.257 4.257 4.257) 7.373 1.194 ( -4.709 4.709 4.709) 8.156 1.277 ( -1.318 1.318 1.318) 2.283 1.277 ( -1.318 1.318 1.318) 2.283 1.343 ( -0.567 0.567 0.567) 0.982 1.460 ( 1.680 -1.680 -1.680) 2.910 1.460 ( 1.680 -1.680 -1.680) 2.910 1.519 ( 1.897 -1.897 -1.897) 3.286 1.779 ( -2.903 2.903 2.903) 5.028 1.821 ( -2.477 2.477 2.477) 4.291 1.821 ( -2.477 2.477 2.477) 4.291 2.288 ( -0.853 0.853 0.853) 1.477 2.288 ( -0.853 0.853 0.853) 1.477 2.403 ( -3.766 3.766 3.766) 6.522 2.403 ( -3.766 3.766 3.766) 6.522 2.411 ( -0.076 0.076 0.076) 0.131 2.898 ( -3.208 3.208 3.208) 5.556 3.297 ( -3.221 3.221 3.221) 5.579 3.297 ( -3.221 3.221 3.221) 5.579 4.826 ( 4.267 -4.267 -4.267) 7.391 4.853 ( -3.553 3.553 3.553) 6.155 4.853 ( -3.553 3.553 3.553) 6.155 5.427 ( 10.977 -10.977 -10.977) 19.013 5.427 ( 10.977 -10.977 -10.977) 19.013 5.906 ( -0.977 0.977 0.977) 1.692 6.458 ( 4.151 -4.151 -4.151) 7.190 ======================= 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 1.46e-03 1.25e-05 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| 0.876 ( 0.000 -0.000 -0.000) 0.000 0.876 ( 0.000 -0.000 -0.000) 0.000 0.896 ( -0.000 0.000 0.000) 0.000 0.896 ( -0.000 0.000 0.000) 0.000 1.086 ( -0.000 0.000 0.000) 0.000 1.284 ( 0.000 -0.000 -0.000) 0.000 1.319 ( -0.000 0.000 0.000) 0.000 1.319 ( -0.000 0.000 0.000) 0.000 1.346 ( -0.000 0.000 0.000) 0.000 1.411 ( 0.000 -0.000 -0.000) 0.000 1.411 ( 0.000 -0.000 -0.000) 0.000 1.478 ( -0.000 0.000 0.000) 0.000 1.827 ( -0.000 0.000 0.000) 0.000 1.869 ( -0.000 0.000 0.000) 0.000 1.869 ( -0.000 0.000 0.000) 0.000 2.279 ( -0.000 0.000 0.000) 0.000 2.279 ( -0.000 0.000 0.000) 0.000 2.414 ( -0.000 0.000 0.000) 0.000 2.501 ( -0.000 0.000 0.000) 0.000 2.501 ( -0.000 0.000 0.000) 0.000 2.965 ( -0.000 0.000 0.000) 0.000 3.353 ( -0.000 0.000 0.000) 0.000 3.353 ( -0.000 0.000 0.000) 0.000 4.743 ( -0.000 0.000 0.000) 0.000 5.020 ( 0.000 -0.000 -0.000) 0.000 5.020 ( 0.000 -0.000 -0.000) 0.000 5.120 ( -0.000 0.000 0.000) 0.000 5.120 ( -0.000 0.000 0.000) 0.000 5.925 ( -0.000 0.000 0.000) 0.000 6.381 ( -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 1.46e-03 1.25e-05 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| 0.355 ( 0.000 -0.000 14.621) 14.621 0.355 ( 0.000 -0.000 14.621) 14.621 0.576 ( 0.000 -0.000 1.206) 1.206 0.612 ( 0.000 -0.000 23.028) 23.028 0.708 ( 0.000 -0.000 11.099) 11.099 0.708 ( 0.000 -0.000 11.099) 11.099 1.250 ( -0.000 0.000 -0.102) 0.102 1.259 ( 0.000 -0.000 0.659) 0.659 1.259 ( 0.000 -0.000 0.659) 0.659 1.412 ( 0.000 -0.000 0.836) 0.836 1.412 ( 0.000 -0.000 0.836) 0.836 1.586 ( 0.000 -0.000 12.242) 12.242 1.657 ( 0.000 -0.000 1.207) 1.207 1.657 ( 0.000 -0.000 1.207) 1.207 1.659 ( 0.000 -0.000 1.221) 1.221 1.973 ( 0.000 -0.000 1.823) 1.823 1.973 ( 0.000 -0.000 1.823) 1.823 2.412 ( -0.000 0.000 -2.358) 2.358 2.412 ( -0.000 0.000 -2.358) 2.358 2.447 ( 0.000 -0.000 0.622) 0.622 2.732 ( 0.000 -0.000 1.076) 1.076 2.931 ( 0.000 -0.000 0.384) 0.384 3.102 ( 0.000 -0.000 14.705) 14.705 4.798 ( -0.000 0.000 -0.673) 0.673 4.798 ( -0.000 0.000 -0.673) 0.673 5.102 ( -0.000 0.000 -5.915) 5.915 5.733 ( -0.000 0.000 -8.029) 8.029 6.129 ( -0.000 0.000 -2.796) 2.796 6.129 ( -0.000 0.000 -2.796) 2.796 6.715 ( -0.000 0.000 -13.031) 13.031 ======================= 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 1.46e-03 1.25e-05 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| 0.563 ( -3.700 3.700 11.163) 12.328 0.574 ( -4.062 4.062 11.753) 13.081 0.663 ( -5.445 5.445 1.561) 7.857 0.854 ( -0.605 0.605 11.687) 11.718 0.864 ( -1.364 1.364 11.634) 11.792 0.924 ( -5.212 5.212 15.977) 17.595 1.241 ( 0.199 -0.199 -0.299) 0.410 1.267 ( 0.098 -0.098 1.037) 1.046 1.288 ( -1.322 1.322 0.929) 2.088 1.442 ( -1.569 1.569 -0.142) 2.224 1.462 ( -3.222 3.222 0.405) 4.575 1.622 ( 2.355 -2.355 0.318) 3.346 1.660 ( 1.857 -1.857 4.051) 4.828 1.722 ( -1.206 1.206 6.959) 7.165 1.722 ( -1.897 1.897 2.827) 3.897 2.039 ( -3.631 3.631 3.068) 5.982 2.079 ( -5.791 5.791 4.633) 9.409 2.373 ( 0.389 -0.389 -3.311) 3.357 2.378 ( 0.003 -0.003 -3.167) 3.167 2.444 ( 0.947 -0.947 0.960) 1.648 2.764 ( -1.587 1.587 1.089) 2.495 3.001 ( -5.234 5.234 0.510) 7.420 3.295 ( 0.766 -0.766 18.453) 18.485 4.785 ( 0.232 -0.232 -0.802) 0.866 4.795 ( -0.522 0.522 0.251) 0.781 4.991 ( 1.963 -1.963 -8.613) 9.049 5.624 ( 0.017 -0.017 -15.415) 15.415 5.995 ( 6.073 -6.073 -0.134) 8.589 6.003 ( 7.515 -7.515 -3.578) 11.215 6.572 ( -0.629 0.629 -14.356) 14.384 ======================= 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 1.46e-03 1.25e-05 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| 0.754 ( -3.675 3.675 6.642) 8.434 0.778 ( -2.852 2.852 9.000) 9.862 0.817 ( -4.977 4.977 2.048) 7.331 0.973 ( 1.311 -1.311 8.771) 8.964 1.014 ( -1.127 1.127 8.384) 8.534 1.172 ( -3.396 3.396 8.819) 10.042 1.250 ( -1.142 1.142 0.761) 1.785 1.284 ( -0.352 0.352 1.765) 1.833 1.330 ( -1.222 1.222 0.670) 1.853 1.449 ( 0.195 -0.195 -1.902) 1.922 1.520 ( 0.623 -0.623 1.367) 1.626 1.562 ( 2.699 -2.699 0.039) 3.817 1.670 ( -2.620 2.620 -1.057) 3.853 1.807 ( -2.215 2.215 2.824) 4.217 1.818 ( -1.449 1.449 3.155) 3.762 2.200 ( -5.715 5.715 2.565) 8.480 2.293 ( -5.187 5.187 4.855) 8.797 2.338 ( -1.332 1.332 -2.021) 2.763 2.348 ( -1.198 1.198 -2.784) 3.258 2.437 ( 0.358 -0.358 1.873) 1.940 2.818 ( -3.246 3.246 -2.273) 5.122 3.157 ( -7.016 7.016 0.426) 9.932 3.452 ( 3.361 -3.361 15.569) 16.278 4.785 ( -1.377 1.377 -0.386) 1.986 4.818 ( 1.362 -1.362 -6.589) 6.865 4.879 ( -2.182 2.182 3.910) 4.981 5.350 ( 5.299 -5.299 -18.169) 19.654 5.717 ( 12.998 -12.998 -3.710) 18.753 5.928 ( 1.278 -1.278 1.728) 2.501 6.415 ( 0.384 -0.384 -11.989) 12.002 ======================= 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 1.46e-03 1.25e-05 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| 0.875 ( -1.598 1.598 1.927) 2.970 0.907 ( -0.357 0.357 6.177) 6.198 0.908 ( -0.692 0.692 3.097) 3.248 0.981 ( 3.896 -3.896 4.089) 6.861 1.097 ( -0.188 0.188 2.814) 2.826 1.284 ( -0.521 0.521 2.821) 2.916 1.311 ( 0.001 -0.001 -0.032) 0.032 1.313 ( -1.922 1.922 2.668) 3.809 1.348 ( 0.209 -0.209 0.120) 0.319 1.411 ( 0.381 -0.381 -0.925) 1.070 1.473 ( 3.617 -3.617 1.786) 5.419 1.517 ( 1.844 -1.844 2.312) 3.485 1.742 ( -4.542 4.542 -3.974) 7.554 1.850 ( -0.653 0.653 -1.083) 1.424 1.859 ( -0.573 0.573 -0.634) 1.029 2.263 ( -1.175 1.175 -0.524) 1.742 2.307 ( 1.016 -1.016 -0.361) 1.482 2.387 ( -0.823 0.823 -1.721) 2.078 2.451 ( -4.930 4.930 1.672) 7.170 2.494 ( -0.658 0.658 -0.032) 0.931 2.855 ( -4.838 4.838 -6.881) 9.704 3.300 ( -4.487 4.487 0.128) 6.347 3.487 ( 5.806 -5.806 9.134) 12.282 4.715 ( 0.039 -0.039 -4.061) 4.061 4.870 ( -6.339 6.339 0.731) 8.994 5.020 ( 4.773 -4.773 -10.030) 12.089 5.112 ( -5.905 5.905 10.413) 13.348 5.353 ( 14.136 -14.136 -2.915) 20.202 5.934 ( 0.118 -0.118 0.833) 0.850 6.310 ( -1.887 1.887 -7.914) 8.352 ======================= 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 1.46e-03 1.25e-05 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| 0.841 ( 3.620 -3.620 -1.392) 5.306 0.876 ( 5.419 -5.419 0.119) 7.665 0.946 ( 1.518 -1.518 2.563) 3.344 0.955 ( 3.336 -3.336 4.055) 6.221 1.068 ( 3.374 -3.374 -1.220) 4.925 1.259 ( 3.596 -3.596 -1.065) 5.196 1.268 ( 1.080 -1.080 -2.833) 3.219 1.318 ( 1.823 -1.823 -0.496) 2.625 1.348 ( 0.489 -0.489 -0.097) 0.698 1.440 ( -2.161 2.161 1.018) 3.221 1.456 ( 0.117 -0.117 2.444) 2.449 1.541 ( 0.247 -0.247 5.105) 5.117 1.736 ( -0.499 0.499 -6.208) 6.248 1.816 ( 1.363 -1.363 -4.191) 4.613 1.856 ( -0.342 0.342 -0.548) 0.730 2.263 ( 1.429 -1.429 -5.555) 5.911 2.304 ( -1.543 1.543 1.701) 2.767 2.357 ( 0.361 -0.361 -3.942) 3.975 2.431 ( 1.402 -1.402 -2.179) 2.946 2.483 ( 2.902 -2.902 -1.273) 4.298 2.867 ( -1.361 1.361 -4.930) 5.292 3.353 ( 0.083 -0.083 0.007) 0.118 3.400 ( 7.819 -7.819 2.933) 11.440 4.741 ( -3.818 3.818 -0.098) 5.401 4.833 ( 1.492 -1.492 -5.314) 5.717 5.005 ( 6.911 -6.911 -0.905) 9.815 5.140 ( -9.388 9.388 1.197) 13.330 5.451 ( -7.711 7.711 15.161) 18.676 5.932 ( 0.567 -0.567 0.869) 1.182 6.334 ( -5.977 5.977 -3.857) 9.291 ======================= 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 1.46e-03 1.25e-05 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| 0.700 ( 6.698 -6.698 -1.947) 9.670 0.714 ( 7.772 -7.772 -1.438) 11.086 0.867 ( 6.064 -6.064 0.256) 8.580 0.868 ( 5.352 -5.352 -1.333) 7.685 0.949 ( 5.660 -5.660 -0.522) 8.022 1.096 ( 8.393 -8.393 -3.081) 12.263 1.233 ( -0.197 0.197 -1.159) 1.192 1.283 ( 1.141 -1.141 0.746) 1.778 1.316 ( 1.074 -1.074 -1.645) 2.239 1.459 ( 0.314 -0.314 -1.923) 1.973 1.503 ( -1.656 1.656 0.840) 2.489 1.594 ( 0.167 -0.167 3.952) 3.959 1.673 ( 1.700 -1.700 -1.518) 2.843 1.725 ( 1.693 -1.693 -4.234) 4.864 1.816 ( 3.620 -3.620 0.056) 5.120 2.100 ( 2.783 -2.783 -8.684) 9.534 2.293 ( 8.198 -8.198 -0.447) 11.602 2.350 ( -1.290 1.290 -0.188) 1.833 2.379 ( -0.877 0.877 -0.093) 1.244 2.416 ( -0.212 0.212 0.113) 0.320 2.813 ( 1.679 -1.679 -2.354) 3.344 3.213 ( 8.144 -8.144 -1.445) 11.608 3.293 ( 4.963 -4.963 -0.089) 7.019 4.774 ( -0.749 0.749 -0.998) 1.456 4.843 ( 4.169 -4.169 -0.237) 5.900 4.898 ( -6.024 6.024 1.524) 8.654 5.482 ( -15.425 15.425 1.361) 21.857 5.733 ( -4.860 4.860 4.055) 7.980 5.972 ( -1.183 1.183 7.613) 7.795 6.476 ( -8.682 8.682 -2.104) 12.457 ======================= 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 1.46e-03 1.25e-05 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| 0.495 ( 9.844 -9.844 0.000) 13.921 0.499 ( 9.258 -9.258 0.000) 13.093 0.718 ( 5.933 -5.933 0.000) 8.391 0.720 ( 5.767 -5.767 0.000) 8.155 0.795 ( 7.110 -7.110 0.000) 10.056 0.814 ( 13.612 -13.612 0.000) 19.251 1.238 ( -0.512 0.512 -0.000) 0.724 1.273 ( 1.020 -1.020 0.000) 1.443 1.275 ( 0.767 -0.767 0.000) 1.085 1.425 ( 0.866 -0.866 0.000) 1.225 1.504 ( 2.218 -2.218 0.000) 3.137 1.591 ( 5.083 -5.083 0.000) 7.189 1.621 ( -0.677 0.677 -0.000) 0.957 1.668 ( 0.943 -0.943 0.000) 1.334 1.723 ( 3.565 -3.565 0.000) 5.041 1.995 ( 1.833 -1.833 0.000) 2.592 2.088 ( 7.160 -7.160 0.000) 10.126 2.389 ( -1.893 1.893 -0.000) 2.677 2.413 ( -1.150 1.150 -0.000) 1.627 2.426 ( -0.458 0.458 -0.000) 0.648 2.758 ( 1.663 -1.663 0.000) 2.352 3.038 ( 5.349 -5.349 0.000) 7.564 3.143 ( 7.258 -7.258 0.000) 10.264 4.790 ( -0.721 0.721 -0.000) 1.019 4.795 ( 0.429 -0.429 0.000) 0.607 5.043 ( -5.174 5.174 -0.000) 7.317 5.800 ( -1.321 1.321 -0.000) 1.868 5.831 ( -13.215 13.215 -0.000) 18.689 6.096 ( -2.674 2.674 -0.000) 3.781 6.666 ( -8.301 8.301 -0.000) 11.740 ======================= 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 1.46e-03 1.25e-05 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| 0.610 ( 0.000 -0.000 1.609) 1.609 0.665 ( 0.000 -0.000 12.001) 12.001 0.665 ( 0.000 -0.000 12.001) 12.001 0.993 ( 0.000 -0.000 11.921) 11.921 0.993 ( 0.000 -0.000 11.921) 11.921 1.064 ( 0.000 -0.000 16.572) 16.572 1.243 ( -0.000 0.000 -0.527) 0.527 1.282 ( 0.000 -0.000 1.493) 1.493 1.282 ( 0.000 -0.000 1.493) 1.493 1.423 ( 0.000 -0.000 0.055) 0.055 1.423 ( 0.000 -0.000 0.055) 0.055 1.694 ( 0.000 -0.000 1.687) 1.687 1.700 ( 0.000 -0.000 2.327) 2.327 1.700 ( 0.000 -0.000 2.327) 2.327 1.831 ( 0.000 -0.000 6.209) 6.209 2.029 ( 0.000 -0.000 2.720) 2.720 2.029 ( 0.000 -0.000 2.720) 2.720 2.333 ( -0.000 0.000 -4.389) 4.389 2.333 ( -0.000 0.000 -4.389) 4.389 2.467 ( 0.000 -0.000 1.045) 1.045 2.749 ( -0.000 0.000 -1.084) 1.084 2.942 ( 0.000 -0.000 0.542) 0.542 3.563 ( 0.000 -0.000 23.578) 23.578 4.777 ( -0.000 0.000 -1.076) 1.076 4.777 ( -0.000 0.000 -1.076) 1.076 4.892 ( -0.000 0.000 -11.446) 11.446 5.464 ( -0.000 0.000 -13.993) 13.993 6.049 ( -0.000 0.000 -3.715) 3.715 6.049 ( -0.000 0.000 -3.715) 3.715 6.370 ( -0.000 0.000 -14.932) 14.932 ======================= 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 1.46e-03 1.25e-05 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| 0.687 ( -4.546 4.546 1.347) 6.569 0.816 ( -1.747 1.747 9.384) 9.703 0.827 ( -2.342 2.342 9.693) 10.243 1.107 ( 0.375 -0.375 7.292) 7.311 1.110 ( 0.692 -0.692 8.417) 8.474 1.235 ( -0.406 0.406 -0.013) 0.575 1.251 ( -0.728 0.728 12.025) 12.069 1.307 ( -0.013 0.013 3.068) 3.068 1.316 ( -0.694 0.694 2.117) 2.334 1.430 ( -0.284 0.284 -0.540) 0.673 1.462 ( -3.193 3.193 0.006) 4.516 1.644 ( 3.326 -3.326 1.648) 4.984 1.714 ( 2.261 -2.261 1.843) 3.690 1.783 ( -2.341 2.341 1.943) 3.839 1.825 ( 1.033 -1.033 0.025) 1.461 2.111 ( -4.202 4.202 2.766) 6.555 2.169 ( -7.517 7.517 2.535) 10.928 2.281 ( -0.460 0.460 -4.272) 4.322 2.287 ( -0.792 0.792 -4.370) 4.511 2.470 ( 0.716 -0.716 1.159) 1.539 2.716 ( -0.843 0.843 -7.322) 7.419 3.013 ( -5.203 5.203 0.478) 7.373 3.773 ( 5.197 -5.197 20.641) 21.911 4.750 ( 0.686 -0.686 -8.355) 8.411 4.764 ( -0.071 0.071 -0.919) 0.924 4.832 ( -4.629 4.629 1.928) 6.825 5.264 ( 3.278 -3.278 -14.300) 15.033 5.919 ( 7.552 -7.552 -3.332) 11.188 5.975 ( 2.030 -2.030 -1.464) 3.223 6.235 ( -1.856 1.856 -13.652) 13.902 ======================= 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 1.46e-03 1.25e-05 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| 0.815 ( -4.695 4.695 0.738) 6.680 0.944 ( -1.093 1.093 6.457) 6.640 0.968 ( -1.223 1.223 6.623) 6.845 1.123 ( 3.454 -3.454 3.709) 6.133 1.137 ( 0.996 -0.996 1.333) 1.939 1.294 ( -2.594 2.594 2.162) 4.258 1.342 ( 0.959 -0.959 2.928) 3.227 1.347 ( 0.278 -0.278 1.858) 1.899 1.353 ( 0.706 -0.706 6.022) 6.104 1.407 ( 0.886 -0.886 -1.451) 1.917 1.551 ( -2.588 2.588 1.128) 3.830 1.605 ( 2.375 -2.375 3.998) 5.222 1.629 ( 3.011 -3.011 -2.743) 5.064 1.814 ( -0.681 0.681 -2.394) 2.581 1.829 ( -0.893 0.893 -1.476) 1.943 2.214 ( -2.276 2.276 -0.750) 3.305 2.254 ( -1.656 1.656 -5.495) 5.974 2.330 ( -6.328 6.328 0.988) 9.004 2.361 ( -3.233 3.233 1.567) 4.833 2.476 ( -0.381 0.381 0.283) 0.609 2.637 ( -4.048 4.048 -10.435) 11.902 3.165 ( -6.827 6.827 0.253) 9.657 3.789 ( 8.975 -8.975 11.901) 17.400 4.672 ( 0.014 -0.014 -2.624) 2.624 4.777 ( -2.168 2.168 -0.306) 3.082 5.002 ( 4.189 -4.189 -11.581) 13.008 5.075 ( -7.886 7.886 10.019) 14.992 5.642 ( 12.858 -12.858 -2.449) 18.348 5.941 ( 0.325 -0.325 -0.639) 0.788 6.140 ( -2.614 2.614 -10.596) 11.222 ======================= 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 1.46e-03 1.25e-05 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| 0.883 ( -0.104 0.104 -0.028) 0.149 0.994 ( 3.530 -3.530 1.093) 5.111 1.013 ( 0.525 -0.525 4.359) 4.422 1.094 ( 2.999 -2.999 4.939) 6.511 1.107 ( 1.292 -1.292 -1.785) 2.554 1.290 ( 3.342 -3.342 -0.840) 4.801 1.334 ( 2.228 -2.228 1.348) 3.427 1.344 ( 1.023 -1.023 0.773) 1.640 1.368 ( 1.058 -1.058 0.141) 1.503 1.405 ( -1.246 1.246 -0.045) 1.763 1.501 ( 2.598 -2.598 -1.566) 3.994 1.628 ( 1.225 -1.225 6.200) 6.438 1.633 ( -3.108 3.108 -2.643) 5.129 1.787 ( 0.789 -0.789 -4.992) 5.115 1.822 ( -1.653 1.653 -0.097) 2.339 2.190 ( 0.495 -0.495 -8.202) 8.231 2.267 ( -2.589 2.589 0.449) 3.688 2.370 ( 1.445 -1.445 0.607) 2.132 2.427 ( 0.848 -0.848 -2.714) 2.967 2.473 ( -3.525 3.525 0.384) 5.000 2.738 ( -6.456 6.456 -1.714) 9.289 3.302 ( -4.351 4.351 0.042) 6.154 3.663 ( 10.016 -10.016 4.686) 14.920 4.686 ( -1.335 1.335 1.773) 2.590 4.800 ( 2.118 -2.118 -7.018) 7.631 4.883 ( -7.366 7.366 0.335) 10.422 5.304 ( 13.595 -13.595 -1.136) 19.260 5.413 ( -8.907 8.907 10.084) 16.135 5.929 ( -0.572 0.572 -1.300) 1.532 6.138 ( -5.236 5.236 -5.174) 9.033 ======================= 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 1.46e-03 1.25e-05 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| 0.824 ( 4.514 -4.514 0.000) 6.384 0.876 ( 6.483 -6.483 0.000) 9.169 0.986 ( 4.409 -4.409 0.000) 6.236 1.025 ( 6.025 -6.025 0.000) 8.521 1.047 ( 2.928 -2.928 0.000) 4.140 1.228 ( 0.942 -0.942 0.000) 1.333 1.247 ( 5.661 -5.661 0.000) 8.006 1.308 ( 1.108 -1.108 0.000) 1.567 1.337 ( 1.470 -1.470 0.000) 2.079 1.451 ( -2.562 2.562 -0.000) 3.623 1.458 ( 0.668 -0.668 0.000) 0.945 1.652 ( 1.220 -1.220 0.000) 1.726 1.673 ( -1.201 1.201 -0.000) 1.698 1.719 ( 1.089 -1.089 0.000) 1.540 1.856 ( -0.326 0.326 -0.000) 0.461 2.097 ( 2.091 -2.091 0.000) 2.957 2.331 ( -2.407 2.407 -0.000) 3.404 2.343 ( 0.791 -0.791 0.000) 1.119 2.410 ( -0.147 0.147 -0.000) 0.207 2.462 ( 4.573 -4.573 0.000) 6.467 2.812 ( -1.006 1.006 -0.000) 1.422 3.353 ( 0.124 -0.124 0.000) 0.176 3.441 ( 10.883 -10.883 0.000) 15.390 4.742 ( -1.271 1.271 -0.000) 1.798 4.778 ( -4.107 4.107 -0.000) 5.808 4.993 ( 7.815 -7.815 0.000) 11.053 5.156 ( -11.308 11.308 -0.000) 15.992 5.650 ( -5.864 5.864 -0.000) 8.293 5.962 ( -2.494 2.494 -0.000) 3.527 6.258 ( -7.743 7.743 -0.000) 10.950 ======================= 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 1.46e-03 1.25e-05 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| 0.643 ( 0.000 -0.000 1.080) 1.080 0.904 ( 0.000 -0.000 8.508) 8.508 0.904 ( 0.000 -0.000 8.508) 8.508 1.165 ( 0.000 -0.000 1.614) 1.614 1.165 ( 0.000 -0.000 1.614) 1.614 1.228 ( -0.000 0.000 -0.642) 0.642 1.347 ( 0.000 -0.000 2.795) 2.795 1.347 ( 0.000 -0.000 2.795) 2.795 1.394 ( 0.000 -0.000 11.950) 11.950 1.442 ( 0.000 -0.000 3.432) 3.432 1.442 ( 0.000 -0.000 3.432) 3.432 1.729 ( 0.000 -0.000 1.167) 1.167 1.750 ( 0.000 -0.000 1.569) 1.569 1.750 ( 0.000 -0.000 1.569) 1.569 1.832 ( -0.000 0.000 -5.722) 5.722 2.088 ( 0.000 -0.000 2.187) 2.187 2.088 ( 0.000 -0.000 2.187) 2.187 2.220 ( -0.000 0.000 -4.873) 4.873 2.220 ( -0.000 0.000 -4.873) 4.873 2.490 ( 0.000 -0.000 0.849) 0.849 2.600 ( -0.000 0.000 -11.145) 11.145 2.954 ( 0.000 -0.000 0.381) 0.381 4.100 ( 0.000 -0.000 20.542) 20.542 4.688 ( -0.000 0.000 -3.709) 3.709 4.753 ( -0.000 0.000 -0.858) 0.858 4.753 ( -0.000 0.000 -0.858) 0.858 5.152 ( -0.000 0.000 -11.999) 11.999 5.975 ( -0.000 0.000 -2.437) 2.437 5.975 ( -0.000 0.000 -2.437) 2.437 6.064 ( -0.000 0.000 -11.028) 11.028 ======================= 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 1.46e-03 1.25e-05 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| 0.708 ( -4.361 4.361 0.496) 6.187 0.996 ( -0.611 0.611 5.550) 5.616 1.005 ( -1.161 1.161 4.955) 5.220 1.156 ( 0.618 -0.618 -1.349) 1.607 1.193 ( -0.606 0.606 0.935) 1.269 1.225 ( -1.863 1.863 -1.396) 2.981 1.367 ( -0.378 0.378 0.460) 0.706 1.369 ( -0.304 0.304 1.137) 1.215 1.464 ( 2.577 -2.577 2.904) 4.660 1.471 ( 1.882 -1.882 5.287) 5.919 1.520 ( -0.515 0.515 5.985) 6.029 1.692 ( 3.837 -3.837 -6.640) 8.575 1.704 ( 1.913 -1.913 3.700) 4.584 1.774 ( -0.769 0.769 -0.458) 1.180 1.786 ( -0.933 0.933 -2.113) 2.491 2.150 ( -2.564 2.564 0.318) 3.641 2.157 ( -1.661 1.661 -3.051) 3.851 2.205 ( -3.756 3.756 -1.486) 5.516 2.236 ( -6.909 6.909 0.493) 9.783 2.474 ( 0.447 -0.447 -7.644) 7.670 2.493 ( 0.043 -0.043 -0.339) 0.345 3.021 ( -5.151 5.151 0.189) 7.287 4.145 ( 10.308 -10.308 9.485) 17.392 4.663 ( -0.021 0.021 0.759) 0.760 4.747 ( -0.308 0.308 -0.418) 0.604 4.900 ( -8.035 8.035 0.187) 11.365 5.006 ( 0.512 -0.512 -4.946) 4.998 5.863 ( 7.586 -7.586 -1.300) 10.807 5.935 ( 0.719 -0.719 -2.555) 2.750 5.987 ( -1.723 1.723 -5.529) 6.042 ======================= 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 1.46e-03 1.25e-05 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| 0.823 ( -4.532 4.532 -0.000) 6.409 1.046 ( 0.238 -0.238 0.000) 0.337 1.047 ( -0.546 0.546 -0.000) 0.772 1.118 ( 1.414 -1.414 0.000) 1.999 1.176 ( 1.862 -1.862 0.000) 2.634 1.308 ( -3.960 3.960 -0.000) 5.601 1.381 ( 0.495 -0.495 0.000) 0.700 1.382 ( -0.715 0.715 -0.000) 1.011 1.388 ( 4.595 -4.595 0.000) 6.498 1.443 ( 3.200 -3.200 0.000) 4.526 1.538 ( 3.364 -3.364 0.000) 4.757 1.578 ( -0.699 0.699 -0.000) 0.988 1.716 ( 1.555 -1.555 0.000) 2.199 1.752 ( 0.202 -0.202 0.000) 0.285 1.790 ( -0.974 0.974 -0.000) 1.377 2.146 ( -0.112 0.112 -0.000) 0.158 2.204 ( -2.718 2.718 -0.000) 3.843 2.345 ( -6.979 6.979 -0.000) 9.870 2.393 ( -1.796 1.796 -0.000) 2.539 2.417 ( 0.350 -0.350 0.000) 0.495 2.547 ( -7.177 7.177 -0.000) 10.150 3.168 ( -6.743 6.743 -0.000) 9.536 3.939 ( 11.032 -11.032 0.000) 15.602 4.688 ( -0.845 0.845 -0.000) 1.194 4.773 ( -2.530 2.530 -0.000) 3.578 4.820 ( 4.404 -4.404 0.000) 6.228 5.236 ( -11.388 11.388 -0.000) 16.105 5.612 ( 12.804 -12.804 0.000) 18.107 5.905 ( -0.003 0.003 -0.000) 0.004 6.012 ( -3.080 3.080 -0.000) 4.356 ======================= 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 1.46e-03 1.25e-05 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| 0.656 ( 0.000 -0.000 0.000) 0.000 1.026 ( 0.000 -0.000 0.000) 0.000 1.026 ( 0.000 -0.000 0.000) 0.000 1.149 ( 0.000 -0.000 0.000) 0.000 1.149 ( 0.000 -0.000 0.000) 0.000 1.220 ( 0.000 -0.000 0.000) 0.000 1.364 ( 0.000 -0.000 0.000) 0.000 1.364 ( 0.000 -0.000 0.000) 0.000 1.524 ( 0.000 -0.000 0.000) 0.000 1.524 ( 0.000 -0.000 0.000) 0.000 1.613 ( 0.000 -0.000 0.000) 0.000 1.649 ( -0.000 0.000 -0.000) 0.000 1.743 ( 0.000 -0.000 0.000) 0.000 1.765 ( -0.000 0.000 -0.000) 0.000 1.765 ( -0.000 0.000 -0.000) 0.000 2.129 ( 0.000 -0.000 0.000) 0.000 2.129 ( 0.000 -0.000 0.000) 0.000 2.138 ( -0.000 0.000 -0.000) 0.000 2.138 ( -0.000 0.000 -0.000) 0.000 2.427 ( 0.000 -0.000 0.000) 0.000 2.501 ( 0.000 -0.000 0.000) 0.000 2.958 ( 0.000 -0.000 0.000) 0.000 4.384 ( 0.000 -0.000 0.000) 0.000 4.669 ( -0.000 0.000 -0.000) 0.000 4.743 ( 0.000 -0.000 0.000) 0.000 4.743 ( 0.000 -0.000 0.000) 0.000 4.983 ( 0.000 -0.000 0.000) 0.000 5.917 ( 0.000 -0.000 0.000) 0.000 5.946 ( 0.000 -0.000 0.000) 0.000 5.946 ( 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 1.46e-03 1.25e-05 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| 0.712 ( 0.000 6.999 5.317) 8.789 0.724 ( 0.000 3.985 9.683) 10.470 0.766 ( 0.000 8.627 5.904) 10.454 0.997 ( 0.000 0.300 11.634) 11.638 1.002 ( 0.000 1.040 9.709) 9.765 1.124 ( 0.000 4.409 12.315) 13.080 1.230 ( -0.000 -0.673 -0.206) 0.704 1.294 ( 0.000 0.605 1.217) 1.359 1.300 ( 0.000 1.383 1.280) 1.885 1.436 ( 0.000 0.984 -0.059) 0.985 1.494 ( 0.000 2.816 -1.162) 3.047 1.600 ( -0.000 -2.550 -0.157) 2.555 1.703 ( 0.000 0.320 2.043) 2.067 1.742 ( 0.000 -2.468 4.041) 4.735 1.813 ( 0.000 3.179 2.944) 4.333 2.050 ( 0.000 1.714 2.610) 3.123 2.243 ( 0.000 12.701 5.178) 13.716 2.331 ( -0.000 0.299 -2.714) 2.730 2.340 ( -0.000 0.504 -4.334) 4.364 2.445 ( -0.000 -1.770 1.198) 2.137 2.776 ( 0.000 2.131 -1.669) 2.707 3.078 ( 0.000 11.322 0.338) 11.328 3.497 ( 0.000 -4.742 19.400) 19.971 4.767 ( -0.000 -0.835 -1.143) 1.415 4.826 ( 0.000 3.372 0.139) 3.375 4.868 ( -0.000 -1.178 -6.871) 6.971 5.405 ( -0.000 -6.455 -17.028) 18.210 5.847 ( -0.000 -11.616 -0.046) 11.616 6.021 ( -0.000 -2.240 -3.431) 4.098 6.384 ( -0.000 -2.144 -13.945) 14.109 ======================= 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 1.46e-03 1.25e-05 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| 0.849 ( -0.350 6.862 3.350) 7.644 0.868 ( -1.364 2.896 5.911) 6.722 0.925 ( 0.498 5.960 5.646) 8.225 1.075 ( 3.314 -1.673 6.197) 7.224 1.102 ( 0.644 -0.232 5.695) 5.736 1.245 ( -2.287 0.391 1.386) 2.703 1.278 ( -0.225 1.942 6.499) 6.787 1.324 ( 0.208 0.965 3.154) 3.305 1.337 ( -0.988 1.362 0.869) 1.894 1.441 ( 1.040 0.744 -1.188) 1.746 1.495 ( -1.674 -3.250 1.300) 3.880 1.589 ( 0.154 1.959 -0.550) 2.041 1.675 ( 3.941 -1.019 -0.244) 4.078 1.787 ( -4.465 -0.926 1.465) 4.790 1.845 ( -0.000 0.347 -1.128) 1.180 2.160 ( -9.025 1.802 1.914) 9.400 2.291 ( -0.422 0.535 -3.509) 3.574 2.317 ( -0.462 2.276 -2.366) 3.315 2.420 ( 1.124 3.156 1.677) 3.746 2.457 ( -1.914 2.902 2.417) 4.234 2.761 ( -1.868 2.842 -7.603) 8.329 3.224 ( -1.623 10.820 -1.156) 11.002 3.612 ( 3.526 -6.035 15.100) 16.639 4.723 ( 0.908 -1.564 -5.318) 5.617 4.766 ( -2.840 0.505 -1.651) 3.323 5.008 ( -1.789 8.777 9.578) 13.114 5.115 ( 1.686 -8.060 -13.306) 15.648 5.658 ( 8.956 -11.992 -2.814) 15.229 5.948 ( 1.332 -0.989 -0.974) 1.924 6.230 ( -3.978 -2.475 -11.407) 12.332 ======================= 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 1.46e-03 1.25e-05 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| 0.922 ( 1.708 0.000 1.708) 2.416 0.934 ( 1.504 -0.000 1.504) 2.127 0.997 ( 2.855 0.000 2.855) 4.038 1.062 ( 4.960 0.000 4.960) 7.015 1.124 ( 1.082 -0.000 1.082) 1.531 1.283 ( -0.964 0.000 -0.964) 1.364 1.320 ( 0.582 -0.000 0.582) 0.823 1.342 ( 0.549 0.000 0.549) 0.776 1.372 ( 3.126 0.000 3.126) 4.421 1.440 ( 1.242 0.000 1.242) 1.756 1.481 ( 1.362 -0.000 1.362) 1.927 1.594 ( 4.347 0.000 4.347) 6.148 1.651 ( -5.409 -0.000 -5.409) 7.649 1.813 ( -1.854 -0.000 -1.854) 2.622 1.835 ( -1.479 0.000 -1.479) 2.092 2.234 ( -2.801 0.000 -2.801) 3.962 2.306 ( -1.014 -0.000 -1.014) 1.434 2.323 ( -3.394 0.000 -3.394) 4.801 2.457 ( -1.475 0.000 -1.475) 2.085 2.465 ( -0.977 0.000 -0.977) 1.381 2.743 ( -5.598 0.000 -5.598) 7.916 3.295 ( -1.966 0.000 -1.966) 2.780 3.642 ( 9.288 -0.000 9.288) 13.135 4.675 ( -0.996 0.000 -0.996) 1.409 4.834 ( -4.380 -0.000 -4.380) 6.194 4.895 ( -2.621 0.000 -2.621) 3.707 5.300 ( 4.161 -0.000 4.161) 5.884 5.357 ( 6.046 0.000 6.046) 8.550 5.937 ( -0.298 0.000 -0.298) 0.421 6.169 ( -7.607 0.000 -7.607) 10.758 ======================= 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 1.46e-03 1.25e-05 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| 0.756 ( 0.000 8.678 0.858) 8.721 0.929 ( 0.000 1.387 7.635) 7.760 0.949 ( 0.000 3.466 6.963) 7.778 1.166 ( 0.000 -0.576 2.380) 2.449 1.175 ( 0.000 -0.151 3.494) 3.498 1.227 ( 0.000 0.526 -0.386) 0.652 1.342 ( 0.000 -0.520 2.907) 2.953 1.356 ( 0.000 0.986 2.514) 2.700 1.359 ( 0.000 -2.210 6.833) 7.182 1.448 ( 0.000 0.441 3.128) 3.159 1.479 ( 0.000 2.578 1.076) 2.793 1.622 ( -0.000 -5.566 1.911) 5.885 1.749 ( 0.000 -0.012 1.564) 1.564 1.763 ( -0.000 -2.997 -3.136) 4.338 1.819 ( 0.000 1.537 -1.440) 2.106 2.104 ( 0.000 1.240 1.849) 2.226 2.229 ( -0.000 0.691 -4.751) 4.801 2.237 ( 0.000 3.860 -3.764) 5.392 2.347 ( 0.000 12.877 2.474) 13.112 2.472 ( -0.000 -1.492 0.995) 1.793 2.607 ( -0.000 1.516 -11.724) 11.821 3.081 ( 0.000 9.967 0.077) 9.967 3.918 ( 0.000 -11.144 14.918) 18.621 4.678 ( -0.000 0.099 -3.327) 3.329 4.742 ( -0.000 -0.932 -0.898) 1.294 4.957 ( 0.000 13.101 6.135) 14.466 5.071 ( -0.000 -6.584 -11.139) 12.939 5.827 ( -0.000 -10.474 -1.079) 10.529 5.953 ( -0.000 -1.598 -2.152) 2.681 6.077 ( -0.000 -0.265 -11.828) 11.831 ======================= 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 1.46e-03 1.25e-05 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| 0.874 ( -0.337 8.473 0.321) 8.486 1.005 ( -0.188 -1.487 4.300) 4.553 1.037 ( 0.241 1.353 2.649) 2.984 1.158 ( 3.300 0.087 0.123) 3.304 1.165 ( 2.538 -1.408 2.026) 3.539 1.275 ( -4.380 -0.235 0.862) 4.470 1.321 ( -0.194 -4.421 -0.599) 4.465 1.372 ( 1.487 0.496 1.785) 2.376 1.416 ( -0.561 3.441 0.997) 3.626 1.471 ( 4.361 0.103 4.377) 6.180 1.542 ( -2.600 0.691 -1.984) 3.343 1.549 ( 0.528 -5.928 -0.568) 5.979 1.687 ( 3.368 -0.632 2.483) 4.232 1.780 ( -1.548 -0.049 -0.478) 1.621 1.795 ( -0.490 -0.058 -3.133) 3.171 2.157 ( -3.293 0.087 -2.397) 4.074 2.227 ( -0.498 2.271 -4.221) 4.819 2.240 ( -8.036 0.894 -0.471) 8.099 2.436 ( 0.971 1.252 -1.013) 1.881 2.457 ( 0.870 -0.948 -0.757) 1.492 2.594 ( -3.434 8.973 -2.587) 9.950 3.206 ( -2.411 7.670 -0.377) 8.048 3.887 ( 6.667 -8.058 7.124) 12.655 4.673 ( 0.294 0.670 1.450) 1.624 4.745 ( -3.563 -0.201 -0.983) 3.702 4.865 ( 1.525 -4.688 -7.343) 8.844 5.253 ( -3.919 14.658 8.354) 17.321 5.611 ( 10.529 -13.061 -0.926) 16.802 5.921 ( -0.225 -0.361 -1.837) 1.886 5.997 ( -6.105 -0.237 -6.518) 8.934 ======================= 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 1.46e-03 1.25e-05 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| 0.925 ( 3.876 2.666 0.000) 4.705 0.968 ( 1.154 -7.434 0.000) 7.523 1.034 ( 2.297 -2.802 0.000) 3.623 1.128 ( 3.842 2.496 0.000) 4.582 1.146 ( 2.509 0.071 0.000) 2.510 1.258 ( 0.375 -2.861 0.000) 2.886 1.322 ( -1.847 -0.662 -0.000) 1.962 1.364 ( 3.027 -0.782 0.000) 3.126 1.403 ( 5.991 -2.503 0.000) 6.493 1.458 ( 2.677 4.300 -0.000) 5.065 1.467 ( 0.962 -1.693 0.000) 1.947 1.581 ( -3.725 -1.248 -0.000) 3.928 1.703 ( 0.243 1.449 -0.000) 1.470 1.750 ( 1.357 -0.055 0.000) 1.358 1.817 ( -2.299 1.158 -0.000) 2.574 2.133 ( 0.702 -1.040 0.000) 1.255 2.242 ( -4.040 0.070 -0.000) 4.041 2.321 ( -4.796 -3.267 -0.000) 5.803 2.430 ( 1.156 1.661 -0.000) 2.024 2.470 ( -2.523 1.093 -0.000) 2.749 2.689 ( -6.347 -0.493 -0.000) 6.367 3.273 ( -2.980 -1.973 -0.000) 3.574 3.763 ( 12.268 -0.792 0.000) 12.294 4.707 ( -1.289 -3.043 0.000) 3.304 4.714 ( -0.933 1.310 -0.000) 1.608 4.890 ( -7.369 7.127 -0.000) 10.252 5.281 ( 11.737 -14.077 0.000) 18.328 5.543 ( -2.929 13.061 -0.000) 13.385 5.917 ( -1.248 1.182 -0.000) 1.719 6.057 ( -9.176 1.233 -0.000) 9.259 ======================= 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 1.46e-03 1.25e-05 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| 0.766 ( 0.000 8.512 0.000) 8.512 1.038 ( 0.000 0.429 0.000) 0.429 1.041 ( 0.000 1.067 0.000) 1.067 1.185 ( 0.000 1.985 0.000) 1.985 1.195 ( 0.000 3.099 0.000) 3.099 1.203 ( -0.000 -1.247 -0.000) 1.247 1.364 ( 0.000 0.671 0.000) 0.671 1.401 ( 0.000 2.798 0.000) 2.798 1.409 ( -0.000 -8.130 -0.000) 8.130 1.527 ( 0.000 0.253 0.000) 0.253 1.572 ( -0.000 -2.430 0.000) 2.430 1.579 ( -0.000 -5.479 -0.000) 5.479 1.747 ( -0.000 -1.700 -0.000) 1.700 1.758 ( 0.000 0.830 0.000) 0.830 1.766 ( 0.000 0.089 -0.000) 0.089 2.129 ( 0.000 0.001 0.000) 0.001 2.160 ( 0.000 1.629 0.000) 1.629 2.172 ( 0.000 2.446 0.000) 2.446 2.393 ( 0.000 16.466 -0.000) 16.466 2.424 ( 0.000 0.102 0.000) 0.102 2.485 ( -0.000 -1.346 0.000) 1.346 3.082 ( 0.000 9.414 0.000) 9.414 4.107 ( -0.000 -13.954 0.000) 13.954 4.678 ( 0.000 0.762 -0.000) 0.762 4.731 ( -0.000 -0.962 0.000) 0.962 4.882 ( -0.000 -4.220 0.000) 4.220 5.084 ( 0.000 16.457 -0.000) 16.457 5.819 ( -0.000 -10.356 0.000) 10.356 5.907 ( -0.000 -0.627 0.000) 0.627 5.928 ( -0.000 -1.270 0.000) 1.270 ======================= 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 1.46e-03 1.25e-05 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| 0.976 ( -0.000 -7.338 0.000) 7.338 0.976 ( 0.000 7.338 0.000) 7.338 1.059 ( 0.000 -0.000 0.000) 0.000 1.182 ( 0.000 -0.000 0.000) 0.000 1.211 ( 0.000 -0.000 0.000) 0.000 1.255 ( -0.000 -3.284 -0.000) 3.284 1.255 ( 0.000 3.284 0.000) 3.284 1.439 ( -0.000 -5.675 0.000) 5.675 1.439 ( 0.000 5.675 0.000) 5.675 1.454 ( -0.000 -0.000 -0.000) 0.000 1.529 ( 0.000 0.000 0.000) 0.000 1.531 ( -0.000 -0.000 -0.000) 0.000 1.719 ( -0.000 -0.000 -0.000) 0.000 1.768 ( -0.000 -0.033 -0.000) 0.033 1.768 ( 0.000 0.033 0.000) 0.033 2.129 ( 0.000 -0.000 0.000) 0.000 2.194 ( -0.000 -0.730 0.000) 0.730 2.194 ( 0.000 0.730 0.000) 0.730 2.446 ( -0.000 -1.685 0.000) 1.685 2.446 ( 0.000 1.685 0.000) 1.685 2.625 ( 0.000 0.000 0.000) 0.000 3.239 ( -0.000 -0.000 0.000) 0.000 3.924 ( 0.000 0.000 0.000) 0.000 4.703 ( -0.000 -1.285 0.000) 1.285 4.703 ( 0.000 1.285 -0.000) 1.285 4.793 ( 0.000 -0.000 0.000) 0.000 5.421 ( -0.000 0.000 -0.000) 0.000 5.559 ( 0.000 -0.000 0.000) 0.000 5.904 ( -0.000 -0.523 0.000) 0.523 5.904 ( 0.000 0.523 0.000) 0.523 =================== 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 3/15360 10.0 12.074 12.074 12.074 -0.000 0.000 0.000 3/15360 20.0 3.416 3.416 3.416 -0.000 0.000 0.000 3/15360 30.0 1.947 1.947 1.947 -0.000 0.000 0.000 3/15360 40.0 1.393 1.393 1.393 -0.000 0.000 0.000 3/15360 50.0 1.094 1.094 1.094 -0.000 0.000 0.000 3/15360 60.0 0.904 0.904 0.904 -0.000 0.000 0.000 3/15360 70.0 0.771 0.771 0.771 -0.000 0.000 0.000 3/15360 80.0 0.673 0.673 0.673 -0.000 0.000 0.000 3/15360 90.0 0.597 0.597 0.597 -0.000 0.000 0.000 3/15360 100.0 0.537 0.537 0.537 -0.000 0.000 0.000 3/15360 110.0 0.489 0.489 0.489 -0.000 0.000 0.000 3/15360 120.0 0.448 0.448 0.448 -0.000 0.000 0.000 3/15360 130.0 0.414 0.414 0.414 -0.000 0.000 0.000 3/15360 140.0 0.384 0.384 0.384 -0.000 0.000 0.000 3/15360 150.0 0.359 0.359 0.359 -0.000 0.000 0.000 3/15360 160.0 0.336 0.336 0.336 -0.000 0.000 0.000 3/15360 170.0 0.317 0.317 0.317 -0.000 0.000 0.000 3/15360 180.0 0.299 0.299 0.299 -0.000 0.000 0.000 3/15360 190.0 0.284 0.284 0.284 -0.000 0.000 0.000 3/15360 200.0 0.269 0.269 0.269 -0.000 0.000 0.000 3/15360 210.0 0.257 0.257 0.257 -0.000 0.000 0.000 3/15360 220.0 0.245 0.245 0.245 -0.000 0.000 0.000 3/15360 230.0 0.234 0.234 0.234 -0.000 0.000 0.000 3/15360 240.0 0.225 0.225 0.225 -0.000 0.000 0.000 3/15360 250.0 0.216 0.216 0.216 -0.000 0.000 0.000 3/15360 260.0 0.208 0.208 0.208 -0.000 0.000 0.000 3/15360 270.0 0.200 0.200 0.200 -0.000 0.000 0.000 3/15360 280.0 0.193 0.193 0.193 -0.000 0.000 0.000 3/15360 290.0 0.186 0.186 0.186 -0.000 0.000 0.000 3/15360 300.0 0.180 0.180 0.180 -0.000 0.000 0.000 3/15360 310.0 0.174 0.174 0.174 -0.000 0.000 0.000 3/15360 320.0 0.169 0.169 0.169 -0.000 0.000 0.000 3/15360 330.0 0.164 0.164 0.164 -0.000 0.000 0.000 3/15360 340.0 0.159 0.159 0.159 -0.000 0.000 0.000 3/15360 350.0 0.154 0.154 0.154 -0.000 0.000 0.000 3/15360 360.0 0.150 0.150 0.150 -0.000 0.000 0.000 3/15360 370.0 0.146 0.146 0.146 -0.000 0.000 0.000 3/15360 380.0 0.142 0.142 0.142 -0.000 0.000 0.000 3/15360 390.0 0.139 0.139 0.139 -0.000 0.000 0.000 3/15360 400.0 0.135 0.135 0.135 -0.000 0.000 0.000 3/15360 410.0 0.132 0.132 0.132 -0.000 0.000 0.000 3/15360 420.0 0.129 0.129 0.129 -0.000 0.000 0.000 3/15360 430.0 0.126 0.126 0.126 -0.000 0.000 0.000 3/15360 440.0 0.123 0.123 0.123 -0.000 0.000 0.000 3/15360 450.0 0.120 0.120 0.120 -0.000 0.000 0.000 3/15360 460.0 0.118 0.118 0.118 -0.000 0.000 0.000 3/15360 470.0 0.115 0.115 0.115 -0.000 0.000 0.000 3/15360 480.0 0.113 0.113 0.113 -0.000 0.000 0.000 3/15360 490.0 0.110 0.110 0.110 -0.000 0.000 0.000 3/15360 500.0 0.108 0.108 0.108 -0.000 0.000 0.000 3/15360 510.0 0.106 0.106 0.106 -0.000 0.000 0.000 3/15360 520.0 0.104 0.104 0.104 -0.000 0.000 0.000 3/15360 530.0 0.102 0.102 0.102 -0.000 0.000 0.000 3/15360 540.0 0.100 0.100 0.100 -0.000 0.000 0.000 3/15360 550.0 0.098 0.098 0.098 -0.000 0.000 0.000 3/15360 560.0 0.097 0.097 0.097 -0.000 0.000 0.000 3/15360 570.0 0.095 0.095 0.095 -0.000 0.000 0.000 3/15360 580.0 0.093 0.093 0.093 -0.000 0.000 0.000 3/15360 590.0 0.092 0.092 0.092 -0.000 0.000 0.000 3/15360 600.0 0.090 0.090 0.090 -0.000 0.000 0.000 3/15360 610.0 0.089 0.089 0.089 -0.000 0.000 0.000 3/15360 620.0 0.087 0.087 0.087 -0.000 0.000 0.000 3/15360 630.0 0.086 0.086 0.086 -0.000 0.000 0.000 3/15360 640.0 0.085 0.085 0.085 -0.000 0.000 0.000 3/15360 650.0 0.083 0.083 0.083 -0.000 0.000 0.000 3/15360 660.0 0.082 0.082 0.082 -0.000 0.000 0.000 3/15360 670.0 0.081 0.081 0.081 -0.000 0.000 0.000 3/15360 680.0 0.080 0.080 0.080 -0.000 0.000 0.000 3/15360 690.0 0.078 0.078 0.078 -0.000 0.000 0.000 3/15360 700.0 0.077 0.077 0.077 -0.000 0.000 0.000 3/15360 710.0 0.076 0.076 0.076 -0.000 0.000 0.000 3/15360 720.0 0.075 0.075 0.075 -0.000 0.000 0.000 3/15360 730.0 0.074 0.074 0.074 -0.000 0.000 0.000 3/15360 740.0 0.073 0.073 0.073 -0.000 0.000 0.000 3/15360 750.0 0.072 0.072 0.072 -0.000 0.000 0.000 3/15360 760.0 0.071 0.071 0.071 -0.000 0.000 0.000 3/15360 770.0 0.070 0.070 0.070 -0.000 0.000 0.000 3/15360 780.0 0.069 0.069 0.069 -0.000 0.000 0.000 3/15360 790.0 0.068 0.068 0.068 -0.000 0.000 0.000 3/15360 800.0 0.068 0.068 0.068 -0.000 0.000 0.000 3/15360 810.0 0.067 0.067 0.067 -0.000 0.000 0.000 3/15360 820.0 0.066 0.066 0.066 -0.000 0.000 0.000 3/15360 830.0 0.065 0.065 0.065 -0.000 0.000 0.000 3/15360 840.0 0.064 0.064 0.064 -0.000 0.000 0.000 3/15360 850.0 0.064 0.064 0.064 -0.000 0.000 0.000 3/15360 860.0 0.063 0.063 0.063 -0.000 0.000 0.000 3/15360 870.0 0.062 0.062 0.062 -0.000 0.000 0.000 3/15360 880.0 0.061 0.061 0.061 -0.000 0.000 0.000 3/15360 890.0 0.061 0.061 0.061 -0.000 0.000 0.000 3/15360 900.0 0.060 0.060 0.060 -0.000 0.000 0.000 3/15360 910.0 0.059 0.059 0.059 -0.000 0.000 0.000 3/15360 920.0 0.059 0.059 0.059 -0.000 0.000 0.000 3/15360 930.0 0.058 0.058 0.058 -0.000 0.000 0.000 3/15360 940.0 0.058 0.058 0.058 -0.000 0.000 0.000 3/15360 950.0 0.057 0.057 0.057 -0.000 0.000 0.000 3/15360 960.0 0.056 0.056 0.056 -0.000 0.000 0.000 3/15360 970.0 0.056 0.056 0.056 -0.000 0.000 0.000 3/15360 980.0 0.055 0.055 0.055 -0.000 0.000 0.000 3/15360 990.0 0.055 0.055 0.055 -0.000 0.000 0.000 3/15360 1000.0 0.054 0.054 0.054 -0.000 0.000 0.000 3/15360 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:51:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|