----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:46:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.417617765000000 5.417617765000000 b 5.417617765000000 0.000000000000000 5.417617765000000 c 5.417617765000000 5.417617765000000 0.000000000000000 Atomic positions (fractional): *1 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 2 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 3 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 4 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 5 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 6 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 *7 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 *8 Br 0.25000000000000 0.25000000000000 0.25000000000000 79.904 9 Br 0.75000000000000 0.75000000000000 0.75000000000000 79.904 *10 Br 0.24524679225559 0.75475320774441 0.24524679225559 79.904 11 Br 0.75475320774441 0.24524679225559 0.24524679225559 79.904 12 Br 0.24524679225559 0.75475320774441 0.75475320774441 79.904 13 Br 0.24524679225559 0.24524679225559 0.75475320774441 79.904 14 Br 0.75475320774441 0.75475320774441 0.24524679225559 79.904 15 Br 0.75475320774441 0.24524679225559 0.75475320774441 79.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.835235530000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.835235530000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.835235530000000 Atomic positions (fractional): *1 Li 0.75000000000000 0.00000000000000 0.75000000000000 6.941 > 1 2 Li 0.00000000000000 0.25000000000000 0.75000000000000 6.941 > 2 3 Li 0.00000000000000 0.75000000000000 0.75000000000000 6.941 > 3 4 Li 0.25000000000000 0.00000000000000 0.75000000000000 6.941 > 4 5 Li 0.25000000000000 0.75000000000000 0.00000000000000 6.941 > 5 6 Li 0.25000000000000 0.25000000000000 0.00000000000000 6.941 > 6 7 Li 0.75000000000000 0.50000000000000 0.25000000000000 6.941 > 1 8 Li 0.00000000000000 0.75000000000000 0.25000000000000 6.941 > 2 9 Li 0.00000000000000 0.25000000000000 0.25000000000000 6.941 > 3 10 Li 0.25000000000000 0.50000000000000 0.25000000000000 6.941 > 4 11 Li 0.25000000000000 0.25000000000000 0.50000000000000 6.941 > 5 12 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 > 6 13 Li 0.25000000000000 0.00000000000000 0.25000000000000 6.941 > 1 14 Li 0.50000000000000 0.25000000000000 0.25000000000000 6.941 > 2 15 Li 0.50000000000000 0.75000000000000 0.25000000000000 6.941 > 3 16 Li 0.75000000000000 0.00000000000000 0.25000000000000 6.941 > 4 17 Li 0.75000000000000 0.75000000000000 0.50000000000000 6.941 > 5 18 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 > 6 19 Li 0.25000000000000 0.50000000000000 0.75000000000000 6.941 > 1 20 Li 0.50000000000000 0.75000000000000 0.75000000000000 6.941 > 2 21 Li 0.50000000000000 0.25000000000000 0.75000000000000 6.941 > 3 22 Li 0.75000000000000 0.50000000000000 0.75000000000000 6.941 > 4 23 Li 0.75000000000000 0.25000000000000 0.00000000000000 6.941 > 5 24 Li 0.75000000000000 0.75000000000000 0.00000000000000 6.941 > 6 *25 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 7 26 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 7 27 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 7 28 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 7 *29 Br 0.25000000000000 0.75000000000000 0.75000000000000 79.904 > 8 30 Br 0.25000000000000 0.25000000000000 0.75000000000000 79.904 > 9 *31 Br 0.50000000000000 0.74524679225559 0.00000000000000 79.904 > 10 32 Br 0.24524679225559 0.00000000000000 0.00000000000000 79.904 > 11 33 Br 0.75475320774441 0.00000000000000 0.00000000000000 79.904 > 12 34 Br 0.50000000000000 0.00000000000000 0.74524679225559 79.904 > 13 35 Br 0.00000000000000 0.00000000000000 0.75475320774441 79.904 > 14 36 Br 0.50000000000000 0.25475320774441 0.00000000000000 79.904 > 15 37 Br 0.25000000000000 0.25000000000000 0.25000000000000 79.904 > 8 38 Br 0.25000000000000 0.75000000000000 0.25000000000000 79.904 > 9 39 Br 0.50000000000000 0.24524679225559 0.50000000000000 79.904 > 10 40 Br 0.24524679225559 0.50000000000000 0.50000000000000 79.904 > 11 41 Br 0.75475320774441 0.50000000000000 0.50000000000000 79.904 > 12 42 Br 0.50000000000000 0.50000000000000 0.24524679225559 79.904 > 13 43 Br 0.00000000000000 0.50000000000000 0.25475320774441 79.904 > 14 44 Br 0.50000000000000 0.75475320774441 0.50000000000000 79.904 > 15 45 Br 0.75000000000000 0.75000000000000 0.25000000000000 79.904 > 8 46 Br 0.75000000000000 0.25000000000000 0.25000000000000 79.904 > 9 47 Br 0.00000000000000 0.74524679225559 0.50000000000000 79.904 > 10 48 Br 0.74524679225559 0.00000000000000 0.50000000000000 79.904 > 11 49 Br 0.25475320774441 0.00000000000000 0.50000000000000 79.904 > 12 50 Br 0.00000000000000 0.00000000000000 0.24524679225559 79.904 > 13 51 Br 0.50000000000000 0.00000000000000 0.25475320774441 79.904 > 14 52 Br 0.00000000000000 0.25475320774441 0.50000000000000 79.904 > 15 53 Br 0.75000000000000 0.25000000000000 0.75000000000000 79.904 > 8 54 Br 0.75000000000000 0.75000000000000 0.75000000000000 79.904 > 9 55 Br 0.00000000000000 0.24524679225559 0.00000000000000 79.904 > 10 56 Br 0.74524679225559 0.50000000000000 0.00000000000000 79.904 > 11 57 Br 0.25475320774441 0.50000000000000 0.00000000000000 79.904 > 12 58 Br 0.00000000000000 0.50000000000000 0.74524679225559 79.904 > 13 59 Br 0.50000000000000 0.50000000000000 0.75475320774441 79.904 > 14 60 Br 0.00000000000000 0.75475320774441 0.00000000000000 79.904 > 15 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.835235530000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.835235530000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.835235530000000 Atomic positions (fractional): *1 Li 0.75000000000000 0.00000000000000 0.75000000000000 6.941 > 1 2 Li 0.00000000000000 0.25000000000000 0.75000000000000 6.941 > 2 3 Li 0.00000000000000 0.75000000000000 0.75000000000000 6.941 > 3 4 Li 0.25000000000000 0.00000000000000 0.75000000000000 6.941 > 4 5 Li 0.25000000000000 0.75000000000000 0.00000000000000 6.941 > 5 6 Li 0.25000000000000 0.25000000000000 0.00000000000000 6.941 > 6 7 Li 0.75000000000000 0.50000000000000 0.25000000000000 6.941 > 1 8 Li 0.00000000000000 0.75000000000000 0.25000000000000 6.941 > 2 9 Li 0.00000000000000 0.25000000000000 0.25000000000000 6.941 > 3 10 Li 0.25000000000000 0.50000000000000 0.25000000000000 6.941 > 4 11 Li 0.25000000000000 0.25000000000000 0.50000000000000 6.941 > 5 12 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 > 6 13 Li 0.25000000000000 0.00000000000000 0.25000000000000 6.941 > 1 14 Li 0.50000000000000 0.25000000000000 0.25000000000000 6.941 > 2 15 Li 0.50000000000000 0.75000000000000 0.25000000000000 6.941 > 3 16 Li 0.75000000000000 0.00000000000000 0.25000000000000 6.941 > 4 17 Li 0.75000000000000 0.75000000000000 0.50000000000000 6.941 > 5 18 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 > 6 19 Li 0.25000000000000 0.50000000000000 0.75000000000000 6.941 > 1 20 Li 0.50000000000000 0.75000000000000 0.75000000000000 6.941 > 2 21 Li 0.50000000000000 0.25000000000000 0.75000000000000 6.941 > 3 22 Li 0.75000000000000 0.50000000000000 0.75000000000000 6.941 > 4 23 Li 0.75000000000000 0.25000000000000 0.00000000000000 6.941 > 5 24 Li 0.75000000000000 0.75000000000000 0.00000000000000 6.941 > 6 *25 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 7 26 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 7 27 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 7 28 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 7 *29 Br 0.25000000000000 0.75000000000000 0.75000000000000 79.904 > 8 30 Br 0.25000000000000 0.25000000000000 0.75000000000000 79.904 > 9 *31 Br 0.50000000000000 0.74524679225559 0.00000000000000 79.904 > 10 32 Br 0.24524679225559 0.00000000000000 0.00000000000000 79.904 > 11 33 Br 0.75475320774441 0.00000000000000 0.00000000000000 79.904 > 12 34 Br 0.50000000000000 0.00000000000000 0.74524679225559 79.904 > 13 35 Br 0.00000000000000 0.00000000000000 0.75475320774441 79.904 > 14 36 Br 0.50000000000000 0.25475320774441 0.00000000000000 79.904 > 15 37 Br 0.25000000000000 0.25000000000000 0.25000000000000 79.904 > 8 38 Br 0.25000000000000 0.75000000000000 0.25000000000000 79.904 > 9 39 Br 0.50000000000000 0.24524679225559 0.50000000000000 79.904 > 10 40 Br 0.24524679225559 0.50000000000000 0.50000000000000 79.904 > 11 41 Br 0.75475320774441 0.50000000000000 0.50000000000000 79.904 > 12 42 Br 0.50000000000000 0.50000000000000 0.24524679225559 79.904 > 13 43 Br 0.00000000000000 0.50000000000000 0.25475320774441 79.904 > 14 44 Br 0.50000000000000 0.75475320774441 0.50000000000000 79.904 > 15 45 Br 0.75000000000000 0.75000000000000 0.25000000000000 79.904 > 8 46 Br 0.75000000000000 0.25000000000000 0.25000000000000 79.904 > 9 47 Br 0.00000000000000 0.74524679225559 0.50000000000000 79.904 > 10 48 Br 0.74524679225559 0.00000000000000 0.50000000000000 79.904 > 11 49 Br 0.25475320774441 0.00000000000000 0.50000000000000 79.904 > 12 50 Br 0.00000000000000 0.00000000000000 0.24524679225559 79.904 > 13 51 Br 0.50000000000000 0.00000000000000 0.25475320774441 79.904 > 14 52 Br 0.00000000000000 0.25475320774441 0.50000000000000 79.904 > 15 53 Br 0.75000000000000 0.25000000000000 0.75000000000000 79.904 > 8 54 Br 0.75000000000000 0.75000000000000 0.75000000000000 79.904 > 9 55 Br 0.00000000000000 0.24524679225559 0.00000000000000 79.904 > 10 56 Br 0.74524679225559 0.50000000000000 0.00000000000000 79.904 > 11 57 Br 0.25475320774441 0.50000000000000 0.00000000000000 79.904 > 12 58 Br 0.00000000000000 0.50000000000000 0.74524679225559 79.904 > 13 59 Br 0.50000000000000 0.50000000000000 0.75475320774441 79.904 > 14 60 Br 0.00000000000000 0.75475320774441 0.00000000000000 79.904 > 15 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.5291472 0.0000000 0.0000000 0.0000000 3.5291472 0.0000000 0.0000000 0.0000000 3.5291472 -------------------------- Born effective charges -------------------------- 1 Li 1.2226699 0.0000000 0.1544583 0.0000000 1.2241850 0.0000000 0.1544583 0.0000000 1.2226699 2 Li 1.2241850 0.0000000 0.0000000 0.0000000 1.2226699 -0.1544583 0.0000000 -0.1544583 1.2226699 3 Li 1.2241850 0.0000000 0.0000000 0.0000000 1.2226699 0.1544583 0.0000000 0.1544583 1.2226699 4 Li 1.2226699 0.0000000 -0.1544583 0.0000000 1.2241850 0.0000000 -0.1544583 0.0000000 1.2226699 5 Li 1.2226699 -0.1544583 0.0000000 -0.1544583 1.2226699 0.0000000 0.0000000 0.0000000 1.2241850 6 Li 1.2226699 0.1544583 0.0000000 0.1544583 1.2226699 0.0000000 0.0000000 0.0000000 1.2241850 7 Mg 2.0224100 0.0000000 0.0000000 0.0000000 2.0224100 0.0000000 0.0000000 0.0000000 2.0224100 8 Br -1.2195956 0.0000000 0.0000000 0.0000000 -1.2195956 0.0000000 0.0000000 0.0000000 -1.2195956 9 Br -1.2195956 0.0000000 0.0000000 0.0000000 -1.2195956 0.0000000 0.0000000 0.0000000 -1.2195956 10 Br -1.2037240 0.0000000 0.0000000 0.0000000 -1.0536861 0.0000000 0.0000000 0.0000000 -1.2037240 11 Br -1.0536861 0.0000000 0.0000000 0.0000000 -1.2037240 0.0000000 0.0000000 0.0000000 -1.2037240 12 Br -1.0536861 0.0000000 0.0000000 0.0000000 -1.2037240 0.0000000 0.0000000 0.0000000 -1.2037240 13 Br -1.2037240 0.0000000 0.0000000 0.0000000 -1.2037240 0.0000000 0.0000000 0.0000000 -1.0536861 14 Br -1.2037240 0.0000000 0.0000000 0.0000000 -1.2037240 0.0000000 0.0000000 0.0000000 -1.0536861 15 Br -1.2037240 0.0000000 0.0000000 0.0000000 -1.0536861 0.0000000 0.0000000 0.0000000 -1.2037240 ---------------------------------------------------------------------------- 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: 180/180 Permutation basis: 5391/5391 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 132 Number of blocks in projector: 132 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: 87 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 45 Use standard eigh solver. Tree of FC basis block matrices: - (132, 125), data: False |-- (45, 44), data: True |-- (87, 81), data: True ----- Solver_atoms: 1 -- 60 / 60 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.030 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.032 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 180/180 Permutation basis: 5391/5391 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 132 Number of blocks in projector: 132 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: 87 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 45 Use standard eigh solver. Tree of FC basis block matrices: - (132, 125), data: False |-- (45, 44), data: True |-- (87, 81), 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 07:46:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:46:22]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: 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 5.417617765000000 5.417617765000000 b 5.417617765000000 0.000000000000000 5.417617765000000 c 5.417617765000000 5.417617765000000 0.000000000000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 2 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 3 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 4 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 5 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 6 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 7 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 8 Br 0.25000000000000 0.25000000000000 0.25000000000000 79.904 9 Br 0.75000000000000 0.75000000000000 0.75000000000000 79.904 10 Br 0.24524679225559 0.75475320774441 0.24524679225559 79.904 11 Br 0.75475320774441 0.24524679225559 0.24524679225559 79.904 12 Br 0.24524679225559 0.75475320774441 0.75475320774441 79.904 13 Br 0.24524679225559 0.24524679225559 0.75475320774441 79.904 14 Br 0.75475320774441 0.75475320774441 0.24524679225559 79.904 15 Br 0.75475320774441 0.24524679225559 0.75475320774441 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.835235530000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.835235530000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.835235530000000 Atomic positions (fractional): 1 Li 0.75000000000000 0.00000000000000 0.75000000000000 6.941 > 1 2 Li 0.00000000000000 0.25000000000000 0.75000000000000 6.941 > 2 3 Li 0.00000000000000 0.75000000000000 0.75000000000000 6.941 > 3 4 Li 0.25000000000000 0.00000000000000 0.75000000000000 6.941 > 4 5 Li 0.25000000000000 0.75000000000000 0.00000000000000 6.941 > 5 6 Li 0.25000000000000 0.25000000000000 0.00000000000000 6.941 > 6 7 Li 0.75000000000000 0.50000000000000 0.25000000000000 6.941 > 1 8 Li 0.00000000000000 0.75000000000000 0.25000000000000 6.941 > 2 9 Li 0.00000000000000 0.25000000000000 0.25000000000000 6.941 > 3 10 Li 0.25000000000000 0.50000000000000 0.25000000000000 6.941 > 4 11 Li 0.25000000000000 0.25000000000000 0.50000000000000 6.941 > 5 12 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 > 6 13 Li 0.25000000000000 0.00000000000000 0.25000000000000 6.941 > 1 14 Li 0.50000000000000 0.25000000000000 0.25000000000000 6.941 > 2 15 Li 0.50000000000000 0.75000000000000 0.25000000000000 6.941 > 3 16 Li 0.75000000000000 0.00000000000000 0.25000000000000 6.941 > 4 17 Li 0.75000000000000 0.75000000000000 0.50000000000000 6.941 > 5 18 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 > 6 19 Li 0.25000000000000 0.50000000000000 0.75000000000000 6.941 > 1 20 Li 0.50000000000000 0.75000000000000 0.75000000000000 6.941 > 2 21 Li 0.50000000000000 0.25000000000000 0.75000000000000 6.941 > 3 22 Li 0.75000000000000 0.50000000000000 0.75000000000000 6.941 > 4 23 Li 0.75000000000000 0.25000000000000 0.00000000000000 6.941 > 5 24 Li 0.75000000000000 0.75000000000000 0.00000000000000 6.941 > 6 25 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 25 26 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 25 27 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 25 28 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 25 29 Br 0.25000000000000 0.75000000000000 0.75000000000000 79.904 > 29 30 Br 0.25000000000000 0.25000000000000 0.75000000000000 79.904 > 30 31 Br 0.50000000000000 0.74524679225559 0.00000000000000 79.904 > 31 32 Br 0.24524679225559 0.00000000000000 0.00000000000000 79.904 > 32 33 Br 0.75475320774441 0.00000000000000 0.00000000000000 79.904 > 33 34 Br 0.50000000000000 0.00000000000000 0.74524679225559 79.904 > 34 35 Br 0.00000000000000 0.00000000000000 0.75475320774441 79.904 > 35 36 Br 0.50000000000000 0.25475320774441 0.00000000000000 79.904 > 36 37 Br 0.25000000000000 0.25000000000000 0.25000000000000 79.904 > 29 38 Br 0.25000000000000 0.75000000000000 0.25000000000000 79.904 > 30 39 Br 0.50000000000000 0.24524679225559 0.50000000000000 79.904 > 31 40 Br 0.24524679225559 0.50000000000000 0.50000000000000 79.904 > 32 41 Br 0.75475320774441 0.50000000000000 0.50000000000000 79.904 > 33 42 Br 0.50000000000000 0.50000000000000 0.24524679225559 79.904 > 34 43 Br 0.00000000000000 0.50000000000000 0.25475320774441 79.904 > 35 44 Br 0.50000000000000 0.75475320774441 0.50000000000000 79.904 > 36 45 Br 0.75000000000000 0.75000000000000 0.25000000000000 79.904 > 29 46 Br 0.75000000000000 0.25000000000000 0.25000000000000 79.904 > 30 47 Br 0.00000000000000 0.74524679225559 0.50000000000000 79.904 > 31 48 Br 0.74524679225559 0.00000000000000 0.50000000000000 79.904 > 32 49 Br 0.25475320774441 0.00000000000000 0.50000000000000 79.904 > 33 50 Br 0.00000000000000 0.00000000000000 0.24524679225559 79.904 > 34 51 Br 0.50000000000000 0.00000000000000 0.25475320774441 79.904 > 35 52 Br 0.00000000000000 0.25475320774441 0.50000000000000 79.904 > 36 53 Br 0.75000000000000 0.25000000000000 0.75000000000000 79.904 > 29 54 Br 0.75000000000000 0.75000000000000 0.75000000000000 79.904 > 30 55 Br 0.00000000000000 0.24524679225559 0.00000000000000 79.904 > 31 56 Br 0.74524679225559 0.50000000000000 0.00000000000000 79.904 > 32 57 Br 0.25475320774441 0.50000000000000 0.00000000000000 79.904 > 33 58 Br 0.00000000000000 0.50000000000000 0.74524679225559 79.904 > 34 59 Br 0.50000000000000 0.50000000000000 0.75475320774441 79.904 > 35 60 Br 0.00000000000000 0.75475320774441 0.00000000000000 79.904 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.5291472 0.0000000 0.0000000 0.0000000 3.5291472 0.0000000 0.0000000 0.0000000 3.5291472 -------------------------- Born effective charges -------------------------- 1 Li 1.2226699 0.0000000 0.1544583 0.0000000 1.2241850 0.0000000 0.1544583 0.0000000 1.2226699 2 Li 1.2241850 0.0000000 0.0000000 0.0000000 1.2226699 -0.1544583 0.0000000 -0.1544583 1.2226699 3 Li 1.2241850 0.0000000 0.0000000 0.0000000 1.2226699 0.1544583 0.0000000 0.1544583 1.2226699 4 Li 1.2226699 0.0000000 -0.1544583 0.0000000 1.2241850 0.0000000 -0.1544583 0.0000000 1.2226699 5 Li 1.2226699 -0.1544583 0.0000000 -0.1544583 1.2226699 0.0000000 0.0000000 0.0000000 1.2241850 6 Li 1.2226699 0.1544583 0.0000000 0.1544583 1.2226699 0.0000000 0.0000000 0.0000000 1.2241850 7 Mg 2.0224100 0.0000000 0.0000000 0.0000000 2.0224100 0.0000000 0.0000000 0.0000000 2.0224100 8 Br -1.2195956 0.0000000 0.0000000 0.0000000 -1.2195956 0.0000000 0.0000000 0.0000000 -1.2195956 9 Br -1.2195956 0.0000000 0.0000000 0.0000000 -1.2195956 0.0000000 0.0000000 0.0000000 -1.2195956 10 Br -1.2037240 0.0000000 0.0000000 0.0000000 -1.0536861 0.0000000 0.0000000 0.0000000 -1.2037240 11 Br -1.0536861 0.0000000 0.0000000 0.0000000 -1.2037240 0.0000000 0.0000000 0.0000000 -1.2037240 12 Br -1.0536861 0.0000000 0.0000000 0.0000000 -1.2037240 0.0000000 0.0000000 0.0000000 -1.2037240 13 Br -1.2037240 0.0000000 0.0000000 0.0000000 -1.2037240 0.0000000 0.0000000 0.0000000 -1.0536861 14 Br -1.2037240 0.0000000 0.0000000 0.0000000 -1.2037240 0.0000000 0.0000000 0.0000000 -1.0536861 15 Br -1.2037240 0.0000000 0.0000000 0.0000000 -1.0536861 0.0000000 0.0000000 0.0000000 -1.2037240 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 29, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 31, 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: -0.00000001 (yzy) -0.00000001 (yzy) -0.00000001 (yyz) 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 07:46:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:46:25]------------------------- 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 5.417617765000000 5.417617765000000 b 5.417617765000000 0.000000000000000 5.417617765000000 c 5.417617765000000 5.417617765000000 0.000000000000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 2 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 3 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 4 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 5 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 6 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 7 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 8 Br 0.25000000000000 0.25000000000000 0.25000000000000 79.904 9 Br 0.75000000000000 0.75000000000000 0.75000000000000 79.904 10 Br 0.24524679225559 0.75475320774441 0.24524679225559 79.904 11 Br 0.75475320774441 0.24524679225559 0.24524679225559 79.904 12 Br 0.24524679225559 0.75475320774441 0.75475320774441 79.904 13 Br 0.24524679225559 0.24524679225559 0.75475320774441 79.904 14 Br 0.75475320774441 0.75475320774441 0.24524679225559 79.904 15 Br 0.75475320774441 0.24524679225559 0.75475320774441 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.835235530000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.835235530000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.835235530000000 Atomic positions (fractional): 1 Li 0.75000000000000 0.00000000000000 0.75000000000000 6.941 > 1 2 Li 0.00000000000000 0.25000000000000 0.75000000000000 6.941 > 2 3 Li 0.00000000000000 0.75000000000000 0.75000000000000 6.941 > 3 4 Li 0.25000000000000 0.00000000000000 0.75000000000000 6.941 > 4 5 Li 0.25000000000000 0.75000000000000 0.00000000000000 6.941 > 5 6 Li 0.25000000000000 0.25000000000000 0.00000000000000 6.941 > 6 7 Li 0.75000000000000 0.50000000000000 0.25000000000000 6.941 > 1 8 Li 0.00000000000000 0.75000000000000 0.25000000000000 6.941 > 2 9 Li 0.00000000000000 0.25000000000000 0.25000000000000 6.941 > 3 10 Li 0.25000000000000 0.50000000000000 0.25000000000000 6.941 > 4 11 Li 0.25000000000000 0.25000000000000 0.50000000000000 6.941 > 5 12 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 > 6 13 Li 0.25000000000000 0.00000000000000 0.25000000000000 6.941 > 1 14 Li 0.50000000000000 0.25000000000000 0.25000000000000 6.941 > 2 15 Li 0.50000000000000 0.75000000000000 0.25000000000000 6.941 > 3 16 Li 0.75000000000000 0.00000000000000 0.25000000000000 6.941 > 4 17 Li 0.75000000000000 0.75000000000000 0.50000000000000 6.941 > 5 18 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 > 6 19 Li 0.25000000000000 0.50000000000000 0.75000000000000 6.941 > 1 20 Li 0.50000000000000 0.75000000000000 0.75000000000000 6.941 > 2 21 Li 0.50000000000000 0.25000000000000 0.75000000000000 6.941 > 3 22 Li 0.75000000000000 0.50000000000000 0.75000000000000 6.941 > 4 23 Li 0.75000000000000 0.25000000000000 0.00000000000000 6.941 > 5 24 Li 0.75000000000000 0.75000000000000 0.00000000000000 6.941 > 6 25 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 25 26 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 25 27 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 25 28 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 25 29 Br 0.25000000000000 0.75000000000000 0.75000000000000 79.904 > 29 30 Br 0.25000000000000 0.25000000000000 0.75000000000000 79.904 > 30 31 Br 0.50000000000000 0.74524679225559 0.00000000000000 79.904 > 31 32 Br 0.24524679225559 0.00000000000000 0.00000000000000 79.904 > 32 33 Br 0.75475320774441 0.00000000000000 0.00000000000000 79.904 > 33 34 Br 0.50000000000000 0.00000000000000 0.74524679225559 79.904 > 34 35 Br 0.00000000000000 0.00000000000000 0.75475320774441 79.904 > 35 36 Br 0.50000000000000 0.25475320774441 0.00000000000000 79.904 > 36 37 Br 0.25000000000000 0.25000000000000 0.25000000000000 79.904 > 29 38 Br 0.25000000000000 0.75000000000000 0.25000000000000 79.904 > 30 39 Br 0.50000000000000 0.24524679225559 0.50000000000000 79.904 > 31 40 Br 0.24524679225559 0.50000000000000 0.50000000000000 79.904 > 32 41 Br 0.75475320774441 0.50000000000000 0.50000000000000 79.904 > 33 42 Br 0.50000000000000 0.50000000000000 0.24524679225559 79.904 > 34 43 Br 0.00000000000000 0.50000000000000 0.25475320774441 79.904 > 35 44 Br 0.50000000000000 0.75475320774441 0.50000000000000 79.904 > 36 45 Br 0.75000000000000 0.75000000000000 0.25000000000000 79.904 > 29 46 Br 0.75000000000000 0.25000000000000 0.25000000000000 79.904 > 30 47 Br 0.00000000000000 0.74524679225559 0.50000000000000 79.904 > 31 48 Br 0.74524679225559 0.00000000000000 0.50000000000000 79.904 > 32 49 Br 0.25475320774441 0.00000000000000 0.50000000000000 79.904 > 33 50 Br 0.00000000000000 0.00000000000000 0.24524679225559 79.904 > 34 51 Br 0.50000000000000 0.00000000000000 0.25475320774441 79.904 > 35 52 Br 0.00000000000000 0.25475320774441 0.50000000000000 79.904 > 36 53 Br 0.75000000000000 0.25000000000000 0.75000000000000 79.904 > 29 54 Br 0.75000000000000 0.75000000000000 0.75000000000000 79.904 > 30 55 Br 0.00000000000000 0.24524679225559 0.00000000000000 79.904 > 31 56 Br 0.74524679225559 0.50000000000000 0.00000000000000 79.904 > 32 57 Br 0.25475320774441 0.50000000000000 0.00000000000000 79.904 > 33 58 Br 0.00000000000000 0.50000000000000 0.74524679225559 79.904 > 34 59 Br 0.50000000000000 0.50000000000000 0.75475320774441 79.904 > 35 60 Br 0.00000000000000 0.75475320774441 0.00000000000000 79.904 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.5291472 0.0000000 0.0000000 0.0000000 3.5291472 0.0000000 0.0000000 0.0000000 3.5291472 -------------------------- Born effective charges -------------------------- 1 Li 1.2226699 0.0000000 0.1544583 0.0000000 1.2241850 0.0000000 0.1544583 0.0000000 1.2226699 2 Li 1.2241850 0.0000000 0.0000000 0.0000000 1.2226699 -0.1544583 0.0000000 -0.1544583 1.2226699 3 Li 1.2241850 0.0000000 0.0000000 0.0000000 1.2226699 0.1544583 0.0000000 0.1544583 1.2226699 4 Li 1.2226699 0.0000000 -0.1544583 0.0000000 1.2241850 0.0000000 -0.1544583 0.0000000 1.2226699 5 Li 1.2226699 -0.1544583 0.0000000 -0.1544583 1.2226699 0.0000000 0.0000000 0.0000000 1.2241850 6 Li 1.2226699 0.1544583 0.0000000 0.1544583 1.2226699 0.0000000 0.0000000 0.0000000 1.2241850 7 Mg 2.0224100 0.0000000 0.0000000 0.0000000 2.0224100 0.0000000 0.0000000 0.0000000 2.0224100 8 Br -1.2195956 0.0000000 0.0000000 0.0000000 -1.2195956 0.0000000 0.0000000 0.0000000 -1.2195956 9 Br -1.2195956 0.0000000 0.0000000 0.0000000 -1.2195956 0.0000000 0.0000000 0.0000000 -1.2195956 10 Br -1.2037240 0.0000000 0.0000000 0.0000000 -1.0536861 0.0000000 0.0000000 0.0000000 -1.2037240 11 Br -1.0536861 0.0000000 0.0000000 0.0000000 -1.2037240 0.0000000 0.0000000 0.0000000 -1.2037240 12 Br -1.0536861 0.0000000 0.0000000 0.0000000 -1.2037240 0.0000000 0.0000000 0.0000000 -1.2037240 13 Br -1.2037240 0.0000000 0.0000000 0.0000000 -1.2037240 0.0000000 0.0000000 0.0000000 -1.0536861 14 Br -1.2037240 0.0000000 0.0000000 0.0000000 -1.2037240 0.0000000 0.0000000 0.0000000 -1.0536861 15 Br -1.2037240 0.0000000 0.0000000 0.0000000 -1.0536861 0.0000000 0.0000000 0.0000000 -1.2037240 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (yzy) -0.00000001 (yzy) -0.00000001 (yyz) 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: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 1.56e-04 1.56e-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 2.133 ( 0.000 0.000 0.000) 0.000 2.133 ( 0.000 0.000 0.000) 0.000 2.133 ( 0.000 0.000 0.000) 0.000 2.184 ( 0.000 0.000 0.000) 0.000 2.184 ( 0.000 0.000 0.000) 0.000 2.184 ( 0.000 0.000 0.000) 0.000 2.285 ( 0.000 0.000 0.000) 0.000 2.285 ( 0.000 0.000 0.000) 0.000 2.285 ( 0.000 0.000 0.000) 0.000 2.288 ( 0.000 0.000 0.000) 0.000 2.288 ( 0.000 0.000 0.000) 0.000 2.288 ( 0.000 0.000 0.000) 0.000 2.875 ( 0.000 0.000 0.000) 0.000 2.875 ( 0.000 0.000 0.000) 0.000 3.385 ( 0.000 0.000 0.000) 0.000 3.385 ( 0.000 0.000 0.000) 0.000 3.385 ( 0.000 0.000 0.000) 0.000 3.798 ( 0.000 0.000 0.000) 0.000 3.798 ( 0.000 0.000 0.000) 0.000 3.798 ( 0.000 0.000 0.000) 0.000 4.184 ( 0.000 0.000 0.000) 0.000 5.421 ( 0.000 0.000 0.000) 0.000 5.421 ( 0.000 0.000 0.000) 0.000 5.421 ( 0.000 0.000 0.000) 0.000 5.436 ( 0.000 0.000 0.000) 0.000 5.436 ( 0.000 0.000 0.000) 0.000 5.436 ( 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 5.946 ( 0.000 0.000 0.000) 0.000 5.974 ( 0.000 0.000 0.000) 0.000 5.974 ( 0.000 0.000 0.000) 0.000 6.111 ( 0.000 0.000 0.000) 0.000 6.111 ( 0.000 0.000 0.000) 0.000 6.111 ( 0.000 0.000 0.000) 0.000 6.327 ( 0.000 0.000 0.000) 0.000 6.327 ( 0.000 0.000 0.000) 0.000 6.327 ( 0.000 0.000 0.000) 0.000 10.303 ( 0.000 0.000 0.000) 0.000 10.303 ( 0.000 0.000 0.000) 0.000 10.303 ( 0.000 0.000 0.000) 0.000 10.842 ( 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: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 1.56e-04 1.56e-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| 0.411 ( -11.624 11.624 11.624) 20.134 0.411 ( -11.624 11.624 11.624) 20.134 0.723 ( -20.442 20.442 20.442) 35.406 2.095 ( 2.355 -2.355 -2.355) 4.079 2.095 ( 2.355 -2.355 -2.355) 4.079 2.132 ( -0.093 0.093 0.093) 0.161 2.191 ( -1.106 1.106 1.106) 1.916 2.191 ( -1.106 1.106 1.106) 1.916 2.231 ( -2.695 2.695 2.695) 4.667 2.311 ( -1.532 1.532 1.532) 2.653 2.311 ( -1.532 1.532 1.532) 2.653 2.335 ( -2.452 2.452 2.452) 4.246 2.355 ( -3.691 3.691 3.691) 6.394 2.388 ( -4.773 4.773 4.773) 8.266 2.388 ( -4.773 4.773 4.773) 8.266 2.873 ( -0.106 0.106 0.106) 0.184 2.873 ( -0.106 0.106 0.106) 0.184 3.387 ( 0.040 -0.040 -0.040) 0.069 3.412 ( -1.207 1.207 1.207) 2.091 3.412 ( -1.207 1.207 1.207) 2.091 3.754 ( 2.573 -2.573 -2.573) 4.456 3.776 ( 1.263 -1.263 -1.263) 2.188 3.776 ( 1.263 -1.263 -1.263) 2.188 4.165 ( 1.076 -1.076 -1.076) 1.863 5.417 ( 0.228 -0.228 -0.228) 0.395 5.418 ( 0.827 -0.827 -0.827) 1.433 5.418 ( 0.827 -0.827 -0.827) 1.433 5.485 ( -3.049 3.049 3.049) 5.281 5.485 ( -3.049 3.049 3.049) 5.281 5.939 ( 0.453 -0.453 -0.453) 0.785 5.939 ( 0.453 -0.453 -0.453) 0.785 5.944 ( 1.747 -1.747 -1.747) 3.026 5.944 ( 1.747 -1.747 -1.747) 3.026 6.074 ( -9.180 9.180 9.180) 15.901 6.109 ( 0.129 -0.129 -0.129) 0.224 6.111 ( -0.268 0.268 0.268) 0.464 6.111 ( -0.268 0.268 0.268) 0.464 6.179 ( 0.674 -0.674 -0.674) 1.168 6.343 ( -1.507 1.507 1.507) 2.610 6.343 ( -1.507 1.507 1.507) 2.610 9.631 ( 2.087 -2.087 -2.087) 3.614 10.145 ( 8.984 -8.984 -8.984) 15.561 10.145 ( 8.984 -8.984 -8.984) 15.561 10.295 ( 5.210 -5.210 -5.210) 9.024 10.684 ( 8.811 -8.811 -8.811) 15.261 ======================= Grid point 2 (3/29) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 1.56e-04 1.56e-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| 0.797 ( -10.561 10.561 10.561) 18.292 0.797 ( -10.561 10.561 10.561) 18.292 1.395 ( -18.043 18.043 18.043) 31.251 1.986 ( 3.874 -3.874 -3.874) 6.710 1.986 ( 3.874 -3.874 -3.874) 6.710 2.145 ( -0.643 0.643 0.643) 1.114 2.230 ( -0.887 0.887 0.887) 1.537 2.230 ( -0.887 0.887 0.887) 1.537 2.362 ( -4.696 4.696 4.696) 8.133 2.392 ( -2.861 2.861 2.861) 4.955 2.392 ( -2.861 2.861 2.861) 4.955 2.434 ( -2.950 2.950 2.950) 5.109 2.514 ( -5.095 5.095 5.095) 8.824 2.582 ( -6.025 6.025 6.025) 10.435 2.582 ( -6.025 6.025 6.025) 10.435 2.900 ( -1.607 1.607 1.607) 2.783 2.900 ( -1.607 1.607 1.607) 2.783 3.372 ( 0.960 -0.960 -0.960) 1.662 3.444 ( -0.442 0.442 0.442) 0.765 3.444 ( -0.442 0.442 0.442) 0.765 3.619 ( 5.250 -5.250 -5.250) 9.093 3.712 ( 2.411 -2.411 -2.411) 4.177 3.712 ( 2.411 -2.411 -2.411) 4.177 4.115 ( 1.658 -1.658 -1.658) 2.871 5.386 ( 0.804 -0.804 -0.804) 1.392 5.386 ( 0.804 -0.804 -0.804) 1.392 5.407 ( 0.274 -0.274 -0.274) 0.474 5.572 ( -1.214 1.214 1.214) 2.102 5.572 ( -1.214 1.214 1.214) 2.102 5.856 ( 3.159 -3.159 -3.159) 5.471 5.856 ( 3.159 -3.159 -3.159) 5.471 5.907 ( 1.381 -1.381 -1.381) 2.391 5.907 ( 1.381 -1.381 -1.381) 2.391 6.102 ( 0.257 -0.257 -0.257) 0.445 6.118 ( 1.718 -1.718 -1.718) 2.975 6.133 ( -0.550 0.550 0.550) 0.953 6.133 ( -0.550 0.550 0.550) 0.953 6.519 ( -9.986 9.986 9.986) 17.297 6.519 ( -9.986 9.986 9.986) 17.297 6.579 ( -18.836 18.836 18.836) 32.624 9.527 ( 4.255 -4.255 -4.255) 7.370 9.702 ( 16.181 -16.181 -16.181) 28.026 9.702 ( 16.181 -16.181 -16.181) 28.026 9.998 ( 12.583 -12.583 -12.583) 21.795 10.310 ( 10.676 -10.676 -10.676) 18.491 ======================= Grid point 3 (4/29) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 1.56e-04 1.56e-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| 1.129 ( -8.274 8.274 8.274) 14.330 1.129 ( -8.274 8.274 8.274) 14.330 1.832 ( 4.789 -4.789 -4.789) 8.294 1.832 ( 4.789 -4.789 -4.789) 8.294 1.928 ( -11.772 11.772 11.772) 20.390 2.169 ( -0.611 0.611 0.611) 1.058 2.252 ( -0.418 0.418 0.418) 0.724 2.252 ( -0.418 0.418 0.418) 0.724 2.481 ( -1.959 1.959 1.959) 3.393 2.481 ( -1.959 1.959 1.959) 3.393 2.522 ( -1.927 1.927 1.927) 3.337 2.545 ( -5.785 5.785 5.785) 10.021 2.676 ( -3.709 3.709 3.709) 6.424 2.773 ( -4.556 4.556 4.556) 7.892 2.773 ( -4.556 4.556 4.556) 7.892 2.976 ( -2.362 2.362 2.362) 4.091 2.976 ( -2.362 2.362 2.362) 4.091 3.320 ( 2.015 -2.015 -2.015) 3.490 3.404 ( 6.463 -6.463 -6.463) 11.194 3.444 ( 0.176 -0.176 -0.176) 0.304 3.444 ( 0.176 -0.176 -0.176) 0.304 3.617 ( 2.881 -2.881 -2.881) 4.991 3.617 ( 2.881 -2.881 -2.881) 4.991 4.061 ( 1.304 -1.304 -1.304) 2.258 5.373 ( -0.087 0.087 0.087) 0.152 5.373 ( -0.087 0.087 0.087) 0.152 5.400 ( 0.153 -0.153 -0.153) 0.265 5.569 ( 0.947 -0.947 -0.947) 1.640 5.569 ( 0.947 -0.947 -0.947) 1.640 5.748 ( 2.623 -2.623 -2.623) 4.543 5.748 ( 2.623 -2.623 -2.623) 4.543 5.858 ( 1.198 -1.198 -1.198) 2.075 5.858 ( 1.198 -1.198 -1.198) 2.075 6.063 ( 1.274 -1.274 -1.274) 2.206 6.092 ( 0.240 -0.240 -0.240) 0.415 6.138 ( 0.088 -0.088 -0.088) 0.153 6.138 ( 0.088 -0.088 -0.088) 0.153 7.007 ( -16.271 16.271 16.271) 28.182 7.007 ( -16.271 16.271 16.271) 28.182 7.354 ( -25.250 25.250 25.250) 43.735 9.081 ( 18.222 -18.222 -18.222) 31.561 9.081 ( 18.222 -18.222 -18.222) 31.561 9.150 ( 20.581 -20.581 -20.581) 35.648 9.620 ( 4.730 -4.730 -4.730) 8.192 10.025 ( 5.850 -5.850 -5.850) 10.133 ======================= Grid point 4 (5/29) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 1.56e-04 1.56e-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| 1.303 ( 0.000 -0.000 -0.000) 0.000 1.303 ( 0.000 -0.000 -0.000) 0.000 1.718 ( -0.000 0.000 0.000) 0.000 1.718 ( -0.000 0.000 0.000) 0.000 2.141 ( 0.000 -0.000 -0.000) 0.000 2.181 ( -0.000 0.000 0.000) 0.000 2.259 ( -0.000 0.000 0.000) 0.000 2.259 ( -0.000 0.000 0.000) 0.000 2.516 ( -0.000 0.000 0.000) 0.000 2.516 ( -0.000 0.000 0.000) 0.000 2.557 ( -0.000 0.000 0.000) 0.000 2.715 ( 0.000 -0.000 -0.000) 0.000 2.718 ( -0.000 0.000 0.000) 0.000 2.860 ( -0.000 0.000 0.000) 0.000 2.860 ( -0.000 0.000 0.000) 0.000 3.024 ( -0.000 0.000 0.000) 0.000 3.024 ( -0.000 0.000 0.000) 0.000 3.223 ( -0.000 0.000 0.000) 0.000 3.304 ( -0.000 0.000 0.000) 0.000 3.446 ( -0.000 0.000 0.000) 0.000 3.446 ( -0.000 0.000 0.000) 0.000 3.550 ( -0.000 0.000 0.000) 0.000 3.550 ( -0.000 0.000 0.000) 0.000 4.036 ( -0.000 0.000 0.000) 0.000 5.380 ( 0.000 -0.000 -0.000) 0.000 5.380 ( 0.000 -0.000 -0.000) 0.000 5.397 ( -0.000 0.000 0.000) 0.000 5.543 ( -0.000 0.000 0.000) 0.000 5.543 ( -0.000 0.000 0.000) 0.000 5.700 ( -0.000 0.000 0.000) 0.000 5.700 ( -0.000 0.000 0.000) 0.000 5.836 ( -0.000 0.000 0.000) 0.000 5.836 ( -0.000 0.000 0.000) 0.000 6.040 ( -0.000 0.000 0.000) 0.000 6.088 ( -0.000 0.000 0.000) 0.000 6.135 ( -0.000 0.000 0.000) 0.000 6.135 ( -0.000 0.000 0.000) 0.000 7.390 ( -0.000 0.000 0.000) 0.000 7.390 ( -0.000 0.000 0.000) 0.000 8.198 ( -0.000 0.000 0.000) 0.000 8.364 ( 0.000 -0.000 -0.000) 0.000 8.669 ( -0.000 0.000 0.000) 0.000 8.669 ( -0.000 0.000 0.000) 0.000 9.562 ( -0.000 0.000 0.000) 0.000 9.918 ( -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: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 1.56e-04 1.56e-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| 0.482 ( 0.000 -0.000 20.422) 20.422 0.482 ( 0.000 -0.000 20.422) 20.422 0.817 ( 0.000 -0.000 34.005) 34.005 2.100 ( -0.000 0.000 -2.866) 2.866 2.100 ( -0.000 0.000 -2.866) 2.866 2.137 ( 0.000 -0.000 0.319) 0.319 2.164 ( -0.000 0.000 -0.562) 0.562 2.164 ( -0.000 0.000 -0.562) 0.562 2.239 ( 0.000 -0.000 4.494) 4.494 2.338 ( 0.000 -0.000 4.182) 4.182 2.338 ( 0.000 -0.000 4.182) 4.182 2.361 ( 0.000 -0.000 5.752) 5.752 2.387 ( 0.000 -0.000 7.173) 7.173 2.387 ( 0.000 -0.000 7.173) 7.173 2.409 ( 0.000 -0.000 9.106) 9.106 2.874 ( -0.000 0.000 -0.076) 0.076 2.877 ( 0.000 -0.000 1.061) 1.061 3.369 ( -0.000 0.000 -1.384) 1.384 3.369 ( -0.000 0.000 -1.384) 1.384 3.482 ( 0.000 -0.000 6.445) 6.445 3.758 ( -0.000 0.000 -3.473) 3.473 3.758 ( -0.000 0.000 -3.473) 3.473 3.763 ( -0.000 0.000 -3.016) 3.016 4.158 ( -0.000 0.000 -2.157) 2.157 5.418 ( -0.000 0.000 -0.363) 0.363 5.418 ( -0.000 0.000 -0.363) 0.363 5.456 ( 0.000 -0.000 1.829) 1.829 5.456 ( 0.000 -0.000 1.829) 1.829 5.549 ( 0.000 -0.000 8.801) 8.801 5.918 ( -0.000 0.000 -4.289) 4.289 5.944 ( -0.000 0.000 -0.279) 0.279 5.944 ( -0.000 0.000 -0.279) 0.279 5.957 ( -0.000 0.000 -1.417) 1.417 6.079 ( -0.000 0.000 -2.367) 2.367 6.079 ( -0.000 0.000 -2.367) 2.367 6.091 ( 0.000 -0.000 15.417) 15.417 6.184 ( 0.000 -0.000 7.637) 7.637 6.278 ( 0.000 -0.000 7.292) 7.292 6.313 ( -0.000 0.000 -1.127) 1.127 6.313 ( -0.000 0.000 -1.127) 1.127 9.598 ( -0.000 0.000 -6.244) 6.244 10.096 ( -0.000 0.000 -17.258) 17.258 10.096 ( -0.000 0.000 -17.258) 17.258 10.237 ( -0.000 0.000 -12.423) 12.423 10.630 ( -0.000 0.000 -17.753) 17.753 ======================= Grid point 11 (7/29) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 1.56e-04 1.56e-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| 0.777 ( -5.261 5.261 17.380) 18.906 0.785 ( -5.523 5.523 18.155) 19.763 1.315 ( -9.929 9.929 26.631) 30.106 2.036 ( 3.033 -3.033 -2.977) 5.221 2.046 ( 2.341 -2.341 -2.377) 4.076 2.097 ( -0.181 0.181 -2.291) 2.305 2.169 ( -1.770 1.770 -0.201) 2.511 2.241 ( -3.370 3.370 1.897) 5.129 2.361 ( -4.831 4.831 4.100) 7.967 2.373 ( 0.873 -0.873 4.621) 4.783 2.388 ( 0.074 -0.074 4.872) 4.874 2.437 ( -1.829 1.829 5.686) 6.247 2.459 ( 0.156 -0.156 7.444) 7.447 2.562 ( -4.687 4.687 9.338) 11.451 2.581 ( -3.618 3.618 9.160) 10.492 2.884 ( -1.051 1.051 0.878) 1.726 2.905 ( -0.535 0.535 3.035) 3.128 3.354 ( -0.229 0.229 -2.180) 2.204 3.371 ( -1.692 1.692 -2.357) 3.359 3.531 ( 1.612 -1.612 4.446) 4.996 3.658 ( 3.535 -3.535 -5.582) 7.493 3.699 ( 0.877 -0.877 -4.875) 5.031 3.721 ( 0.774 -0.774 -3.955) 4.104 4.118 ( 0.840 -0.840 -2.785) 3.027 5.408 ( 0.418 -0.418 -0.535) 0.798 5.434 ( 3.202 -3.202 2.726) 5.286 5.458 ( 1.819 -1.819 2.740) 3.758 5.465 ( -3.811 3.811 -1.326) 5.551 5.636 ( 0.622 -0.622 4.721) 4.802 5.850 ( 1.348 -1.348 -4.467) 4.857 5.908 ( 2.435 -2.435 -2.059) 4.013 5.917 ( 1.355 -1.355 -1.250) 2.288 5.932 ( 0.858 -0.858 -0.518) 1.319 6.051 ( -0.300 0.300 -1.920) 1.967 6.065 ( -1.099 1.099 -2.156) 2.658 6.218 ( 4.106 -4.106 1.408) 5.975 6.225 ( 2.870 -2.870 3.451) 5.328 6.430 ( -7.289 7.289 11.687) 15.583 6.441 ( -10.016 10.016 17.176) 22.263 6.491 ( -7.812 7.812 15.693) 19.192 9.503 ( 0.758 -0.758 -9.865) 9.923 9.759 ( 8.593 -8.593 -23.137) 26.134 9.765 ( 7.941 -7.941 -21.903) 24.614 10.023 ( 4.643 -4.643 -17.617) 18.800 10.305 ( 6.136 -6.136 -22.706) 24.307 ======================= Grid point 12 (8/29) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 1.56e-04 1.56e-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| 1.091 ( -5.891 5.891 13.602) 15.950 1.117 ( -5.668 5.668 15.945) 17.847 1.779 ( -7.048 7.048 9.922) 14.064 1.904 ( 5.058 -5.058 -3.274) 7.866 1.961 ( 2.191 -2.191 3.844) 4.937 2.087 ( -1.909 1.909 -4.126) 4.930 2.227 ( -2.305 2.305 0.739) 3.343 2.324 ( -0.309 0.309 4.195) 4.218 2.420 ( -2.574 2.574 1.298) 3.865 2.453 ( -1.715 1.715 2.641) 3.586 2.534 ( -0.063 0.063 5.142) 5.143 2.542 ( -6.142 6.142 2.795) 9.125 2.548 ( -2.068 2.068 6.247) 6.898 2.747 ( -3.111 3.111 5.240) 6.842 2.780 ( -4.029 4.029 9.739) 11.283 2.958 ( -2.748 2.748 3.467) 5.208 2.965 ( -1.163 1.163 3.072) 3.484 3.324 ( 0.498 -0.498 -2.340) 2.444 3.383 ( -1.854 1.854 -2.542) 3.652 3.472 ( 5.907 -5.907 -6.862) 10.811 3.509 ( 2.579 -2.579 0.790) 3.731 3.612 ( 1.379 -1.379 -5.165) 5.521 3.637 ( 2.046 -2.046 -4.620) 5.451 4.064 ( 0.938 -0.938 -2.587) 2.907 5.390 ( 0.526 -0.526 -0.415) 0.852 5.402 ( 2.282 -2.282 3.425) 4.706 5.448 ( 1.911 -1.911 3.225) 4.207 5.523 ( -2.380 2.380 -1.542) 3.701 5.624 ( 2.425 -2.425 0.643) 3.489 5.763 ( 2.250 -2.250 -2.764) 4.215 5.806 ( 3.732 -3.732 -2.309) 5.761 5.866 ( 1.165 -1.165 -1.560) 2.269 5.892 ( 1.835 -1.835 -0.344) 2.617 6.053 ( -0.580 0.580 -0.480) 0.950 6.070 ( -1.004 1.004 -1.617) 2.152 6.149 ( 2.184 -2.184 0.119) 3.091 6.187 ( 2.055 -2.055 0.672) 2.983 6.853 ( -13.177 13.177 17.431) 25.517 6.871 ( -13.558 13.558 19.252) 27.171 7.128 ( -20.118 20.118 26.979) 39.209 9.141 ( 12.700 -12.700 -26.993) 32.423 9.205 ( 14.171 -14.171 -24.409) 31.583 9.409 ( 12.414 -12.414 -10.784) 20.604 9.590 ( 5.584 -5.584 -20.132) 21.626 9.962 ( 1.709 -1.709 -18.695) 18.850 ======================= Grid point 13 (9/29) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 1.56e-04 1.56e-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| 1.324 ( -1.913 1.913 7.499) 7.972 1.374 ( -0.680 0.680 11.998) 12.036 1.746 ( 3.316 -3.316 -1.671) 4.978 1.758 ( 3.665 -3.665 -1.136) 5.306 2.084 ( -2.465 2.465 -5.239) 6.294 2.115 ( -3.180 3.180 1.870) 4.870 2.271 ( -0.201 0.201 1.834) 1.856 2.352 ( 2.172 -2.172 4.763) 5.667 2.504 ( -2.050 2.050 1.116) 3.106 2.505 ( -1.071 1.071 0.068) 1.517 2.572 ( 0.610 -0.610 2.344) 2.498 2.623 ( -2.863 2.863 -2.547) 4.783 2.724 ( -2.707 2.707 5.939) 7.065 2.833 ( -1.501 1.501 -0.457) 2.172 2.924 ( 1.016 -1.016 4.939) 5.144 3.015 ( -1.479 1.479 2.018) 2.907 3.037 ( -0.323 0.323 1.845) 1.900 3.237 ( 2.993 -2.993 -4.144) 5.924 3.333 ( 1.210 -1.210 0.998) 1.981 3.418 ( -2.556 2.556 0.383) 3.636 3.448 ( 1.605 -1.605 -2.472) 3.356 3.537 ( 0.326 -0.326 -2.965) 3.001 3.541 ( 1.047 -1.047 -3.626) 3.917 4.027 ( -0.001 0.001 -1.441) 1.441 5.377 ( 0.343 -0.343 -0.119) 0.500 5.412 ( 0.828 -0.828 4.219) 4.379 5.438 ( 1.856 -1.856 1.932) 3.259 5.549 ( -0.555 0.555 0.941) 1.225 5.570 ( 2.105 -2.105 0.365) 2.999 5.704 ( 0.794 -0.794 -0.374) 1.184 5.715 ( 1.805 -1.805 -1.032) 2.753 5.841 ( 0.230 -0.230 0.286) 0.433 5.855 ( 1.186 -1.186 0.412) 1.727 6.048 ( 0.721 -0.721 0.114) 1.026 6.071 ( -0.613 0.613 -1.458) 1.696 6.137 ( -0.450 0.450 1.098) 1.269 6.150 ( 1.325 -1.325 -0.247) 1.889 7.350 ( -7.740 7.740 9.062) 14.211 7.364 ( -9.132 9.132 14.012) 19.056 7.941 ( -23.082 23.082 20.376) 38.481 8.518 ( 15.118 -15.118 -21.808) 30.540 8.678 ( 7.007 -7.007 -12.483) 15.938 8.772 ( 15.764 -15.764 -13.599) 26.114 9.486 ( -3.139 3.139 -7.056) 8.336 9.789 ( -3.469 3.469 -13.909) 14.749 ======================= Grid point 14 (10/29) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 1.56e-04 1.56e-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| 1.264 ( 8.352 -8.352 -2.374) 12.047 1.315 ( 10.622 -10.622 1.292) 15.077 1.788 ( -3.077 3.077 4.610) 6.339 1.796 ( -3.447 3.447 5.494) 7.344 2.059 ( 5.581 -5.581 -5.573) 9.663 2.079 ( -2.458 2.458 -5.445) 6.460 2.292 ( 0.927 -0.927 2.877) 3.161 2.338 ( 3.138 -3.138 3.477) 5.638 2.488 ( 3.052 -3.052 -2.960) 5.233 2.497 ( 1.086 -1.086 -1.429) 2.098 2.557 ( 2.016 -2.016 0.149) 2.855 2.586 ( 0.771 -0.771 -6.840) 6.927 2.698 ( 5.143 -5.143 -1.131) 7.360 2.790 ( 2.350 -2.350 -4.957) 5.968 2.862 ( 3.497 -3.497 -2.627) 5.600 3.011 ( 2.444 -2.444 -0.763) 3.540 3.053 ( 3.192 -3.192 3.529) 5.730 3.279 ( -3.689 3.689 1.963) 5.574 3.348 ( -2.467 2.467 3.337) 4.828 3.407 ( -0.716 0.716 -1.172) 1.549 3.472 ( -0.540 0.540 1.753) 1.912 3.546 ( -3.388 3.388 -1.174) 4.933 3.570 ( -3.740 3.740 1.247) 5.435 4.036 ( -1.405 1.405 -0.040) 1.988 5.364 ( 0.873 -0.873 -0.002) 1.234 5.411 ( 0.762 -0.762 0.114) 1.084 5.444 ( 1.330 -1.330 5.183) 5.514 5.549 ( 0.298 -0.298 -0.037) 0.423 5.581 ( -0.573 0.573 2.166) 2.312 5.713 ( -1.378 1.378 1.428) 2.416 5.731 ( -2.306 2.306 1.834) 3.742 5.854 ( -0.229 0.229 1.366) 1.404 5.862 ( -0.535 0.535 2.461) 2.575 6.040 ( -0.518 0.518 -0.792) 1.079 6.064 ( -0.701 0.701 -2.443) 2.637 6.123 ( 0.521 -0.521 -0.651) 0.983 6.178 ( -0.565 0.565 3.514) 3.604 7.204 ( 14.568 -14.568 -11.168) 23.434 7.246 ( 17.031 -17.031 -10.198) 26.156 7.699 ( 26.489 -26.489 -19.218) 42.103 8.666 ( -24.783 24.783 6.583) 35.661 8.833 ( -17.228 17.228 9.908) 26.301 9.003 ( -18.263 18.263 23.911) 35.196 9.504 ( -4.783 4.783 -4.369) 8.052 9.822 ( -10.153 10.153 -8.177) 16.524 ======================= Grid point 15 (11/29) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 1.56e-04 1.56e-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| 0.982 ( 12.001 -12.001 -3.614) 17.353 1.026 ( 13.583 -13.583 -1.067) 19.239 1.647 ( 15.193 -15.193 -8.301) 23.034 1.949 ( -3.805 3.805 4.711) 7.152 1.988 ( -1.416 1.416 6.009) 6.334 2.075 ( -2.237 2.237 -4.346) 5.376 2.263 ( 3.029 -3.029 -1.274) 4.469 2.291 ( 3.303 -3.303 1.466) 4.896 2.374 ( 1.625 -1.625 -1.762) 2.896 2.432 ( 2.709 -2.709 -1.439) 4.093 2.480 ( 2.419 -2.419 -5.133) 6.168 2.488 ( 3.232 -3.232 -0.930) 4.665 2.543 ( 6.810 -6.810 -1.650) 9.772 2.638 ( 5.420 -5.420 -4.328) 8.803 2.733 ( 5.659 -5.659 -1.499) 8.142 2.937 ( 2.708 -2.708 -0.787) 3.910 2.958 ( 5.029 -5.029 0.216) 7.115 3.323 ( -1.974 1.974 -1.244) 3.056 3.425 ( -0.458 0.458 0.459) 0.794 3.495 ( 0.419 -0.419 1.492) 1.605 3.541 ( -6.301 6.301 4.568) 10.013 3.631 ( -4.475 4.475 -0.986) 6.405 3.676 ( -3.419 3.419 1.398) 5.034 4.083 ( -2.151 2.151 0.507) 3.084 5.354 ( -0.369 0.369 0.053) 0.524 5.411 ( -0.125 0.125 0.618) 0.643 5.470 ( 1.824 -1.824 5.388) 5.974 5.533 ( 0.351 -0.351 -2.172) 2.228 5.609 ( -0.256 0.256 -0.002) 0.362 5.791 ( -3.333 3.333 1.486) 4.942 5.829 ( -3.427 3.427 2.195) 5.321 5.890 ( -1.067 1.067 1.608) 2.204 5.912 ( -0.709 0.709 3.028) 3.189 6.046 ( -1.018 1.018 -3.440) 3.729 6.052 ( -1.806 1.806 -1.804) 3.127 6.116 ( -0.269 0.269 -0.142) 0.406 6.238 ( -0.309 0.309 4.979) 4.998 6.696 ( 17.223 -17.223 -9.198) 26.036 6.726 ( 14.766 -14.766 -6.072) 21.747 6.911 ( 25.050 -25.050 -10.995) 37.092 9.330 ( -22.897 22.897 7.102) 33.151 9.413 ( -20.762 20.762 8.061) 30.448 9.473 ( -6.886 6.886 1.569) 9.864 9.790 ( -16.086 16.086 11.458) 25.471 10.046 ( -15.499 15.499 -3.830) 22.251 ======================= Grid point 16 (12/29) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 1.56e-04 1.56e-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| 0.657 ( 13.659 -13.659 0.000) 19.317 0.687 ( 14.712 -14.712 0.000) 20.806 1.140 ( 22.414 -22.414 0.000) 31.699 2.060 ( -2.978 2.978 0.000) 4.211 2.071 ( -1.898 1.898 0.000) 2.684 2.090 ( -1.702 1.702 0.000) 2.407 2.186 ( 1.359 -1.359 0.000) 1.922 2.226 ( 2.761 -2.761 0.000) 3.905 2.348 ( 1.846 -1.846 0.000) 2.610 2.357 ( 2.776 -2.776 0.000) 3.927 2.363 ( 7.134 -7.134 0.000) 10.089 2.378 ( 2.616 -2.616 0.000) 3.700 2.403 ( 3.401 -3.401 0.000) 4.810 2.471 ( 6.271 -6.271 0.000) 8.868 2.557 ( 8.509 -8.509 0.000) 12.033 2.884 ( 1.309 -1.309 0.000) 1.851 2.886 ( 1.317 -1.317 0.000) 1.862 3.353 ( -1.372 1.372 0.000) 1.940 3.425 ( 0.736 -0.736 0.000) 1.041 3.474 ( 2.125 -2.125 0.000) 3.005 3.695 ( -4.397 4.397 0.000) 6.218 3.717 ( -3.481 3.481 0.000) 4.923 3.749 ( -2.194 2.194 0.000) 3.103 4.135 ( -1.934 1.934 0.000) 2.735 5.381 ( -1.622 1.622 0.000) 2.293 5.421 ( -0.096 0.096 0.000) 0.135 5.470 ( 1.410 -1.410 0.000) 1.995 5.486 ( 1.756 -1.756 0.000) 2.483 5.574 ( 3.154 -3.154 0.000) 4.461 5.881 ( -3.492 3.492 0.000) 4.939 5.914 ( -2.569 2.569 0.000) 3.633 5.922 ( -0.874 0.874 0.000) 1.237 5.943 ( -0.223 0.223 0.000) 0.315 6.056 ( -1.714 1.714 0.000) 2.424 6.084 ( -1.818 1.818 0.000) 2.572 6.122 ( -0.084 0.084 0.000) 0.119 6.300 ( -1.077 1.077 0.000) 1.522 6.318 ( 10.147 -10.147 0.000) 14.350 6.341 ( 17.517 -17.517 0.000) 24.773 6.440 ( 7.369 -7.369 0.000) 10.421 9.567 ( -3.929 3.929 0.000) 5.557 9.881 ( -17.964 17.964 0.000) 25.405 9.900 ( -16.488 16.488 0.000) 23.317 10.144 ( -9.822 9.822 0.000) 13.890 10.435 ( -16.342 16.342 0.000) 23.110 ======================= Grid point 19 (13/29) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 1.56e-04 1.56e-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| 0.932 ( 0.000 -0.000 18.289) 18.289 0.932 ( 0.000 -0.000 18.289) 18.289 1.533 ( 0.000 -0.000 27.133) 27.133 2.003 ( -0.000 0.000 -5.537) 5.537 2.003 ( -0.000 0.000 -5.537) 5.537 2.146 ( 0.000 -0.000 0.444) 0.444 2.167 ( 0.000 -0.000 0.827) 0.827 2.167 ( 0.000 -0.000 0.827) 0.827 2.368 ( 0.000 -0.000 6.058) 6.058 2.453 ( 0.000 -0.000 4.999) 4.999 2.453 ( 0.000 -0.000 4.999) 4.999 2.523 ( 0.000 -0.000 8.192) 8.192 2.584 ( 0.000 -0.000 9.520) 9.520 2.584 ( 0.000 -0.000 9.520) 9.520 2.632 ( 0.000 -0.000 8.992) 8.992 2.873 ( 0.000 -0.000 0.025) 0.025 2.942 ( 0.000 -0.000 4.220) 4.220 3.322 ( -0.000 0.000 -2.672) 2.672 3.322 ( -0.000 0.000 -2.672) 2.672 3.588 ( 0.000 -0.000 1.255) 1.255 3.644 ( -0.000 0.000 -6.074) 6.074 3.644 ( -0.000 0.000 -6.074) 6.074 3.663 ( -0.000 0.000 -5.418) 5.418 4.092 ( -0.000 0.000 -3.379) 3.379 5.407 ( -0.000 0.000 -0.408) 0.408 5.407 ( -0.000 0.000 -0.408) 0.408 5.517 ( 0.000 -0.000 3.337) 3.337 5.517 ( 0.000 -0.000 3.337) 3.337 5.694 ( 0.000 -0.000 2.809) 2.809 5.820 ( -0.000 0.000 -3.125) 3.125 5.915 ( -0.000 0.000 -2.016) 2.016 5.921 ( -0.000 0.000 -2.021) 2.021 5.921 ( -0.000 0.000 -2.021) 2.021 6.035 ( -0.000 0.000 -0.699) 0.699 6.035 ( -0.000 0.000 -0.699) 0.699 6.280 ( -0.000 0.000 -1.632) 1.632 6.280 ( -0.000 0.000 -1.632) 1.632 6.512 ( 0.000 -0.000 19.453) 19.453 6.519 ( 0.000 -0.000 16.403) 16.403 6.613 ( 0.000 -0.000 25.725) 25.725 9.359 ( -0.000 0.000 -15.447) 15.447 9.567 ( -0.000 0.000 -26.651) 26.651 9.567 ( -0.000 0.000 -26.651) 26.651 9.858 ( -0.000 0.000 -18.452) 18.452 10.082 ( -0.000 0.000 -27.864) 27.864 ======================= Grid point 20 (14/29) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 1.56e-04 1.56e-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| 1.166 ( -2.629 2.629 15.800) 16.232 1.191 ( -4.393 4.393 16.552) 17.679 1.836 ( -1.547 1.547 16.324) 16.470 1.930 ( 0.651 -0.651 -6.378) 6.444 1.960 ( -1.995 1.995 -4.878) 5.636 2.064 ( 3.447 -3.447 -0.435) 4.894 2.199 ( -1.492 1.492 2.493) 3.266 2.279 ( -4.723 4.723 1.426) 6.830 2.405 ( 0.825 -0.825 2.031) 2.342 2.494 ( 0.758 -0.758 3.517) 3.677 2.543 ( -1.825 1.825 7.974) 8.382 2.591 ( 0.295 -0.295 7.204) 7.216 2.645 ( 2.701 -2.701 8.134) 8.986 2.754 ( -1.460 1.460 5.032) 5.439 2.783 ( -5.003 5.003 9.534) 11.873 2.922 ( -3.382 3.382 2.571) 5.431 2.994 ( 0.013 -0.013 4.161) 4.161 3.292 ( -0.385 0.385 -3.274) 3.319 3.307 ( -1.658 1.658 -3.285) 4.036 3.512 ( 4.126 -4.126 -6.412) 8.669 3.554 ( 1.861 -1.861 -2.927) 3.936 3.567 ( 0.451 -0.451 -5.878) 5.912 3.605 ( 0.333 -0.333 -5.592) 5.611 4.047 ( 0.466 -0.466 -3.145) 3.213 5.399 ( 0.430 -0.430 0.043) 0.609 5.444 ( -2.942 2.942 -0.222) 4.166 5.521 ( 2.916 -2.916 4.553) 6.143 5.535 ( 1.865 -1.865 3.782) 4.611 5.686 ( 1.996 -1.996 0.647) 2.896 5.783 ( 1.238 -1.238 -0.794) 1.922 5.858 ( 2.760 -2.760 -2.070) 4.419 5.873 ( 1.236 -1.236 -2.494) 3.046 5.902 ( -0.230 0.230 -2.384) 2.406 6.038 ( -0.349 0.349 0.158) 0.518 6.043 ( -0.642 0.642 1.123) 1.444 6.215 ( 3.258 -3.258 -1.044) 4.724 6.235 ( 1.883 -1.883 -0.965) 2.832 6.809 ( -8.016 8.016 17.777) 21.084 6.838 ( -8.079 8.079 18.936) 22.116 7.078 ( -11.521 11.521 29.288) 33.515 9.064 ( 7.166 -7.166 -26.216) 28.106 9.168 ( 7.646 -7.646 -25.493) 27.691 9.294 ( -3.462 3.462 -20.581) 21.156 9.565 ( 9.483 -9.483 -18.905) 23.179 9.729 ( 0.689 -0.689 -24.292) 24.311 ======================= Grid point 21 (15/29) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 1.56e-04 1.56e-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| 1.389 ( -2.046 2.046 11.614) 11.969 1.485 ( -4.455 4.455 15.221) 16.473 1.820 ( 2.773 -2.773 -4.591) 6.038 1.843 ( 5.355 -5.355 0.186) 7.575 1.999 ( 0.560 -0.560 -2.657) 2.773 2.024 ( -3.655 3.655 -3.066) 6.010 2.276 ( -1.630 1.630 2.257) 3.226 2.392 ( -3.034 3.034 1.741) 4.630 2.440 ( -2.606 2.606 0.898) 3.793 2.499 ( 0.972 -0.972 1.070) 1.742 2.633 ( 1.568 -1.568 5.821) 6.229 2.656 ( 2.866 -2.866 5.116) 6.527 2.726 ( -4.046 4.046 6.800) 8.888 2.805 ( -0.479 0.479 0.046) 0.680 2.987 ( -2.266 2.266 7.135) 7.822 3.021 ( 0.179 -0.179 3.419) 3.429 3.033 ( -2.213 2.213 2.350) 3.914 3.243 ( 1.771 -1.771 -5.532) 6.072 3.338 ( -3.861 3.861 -1.267) 5.606 3.362 ( 2.034 -2.034 -1.649) 3.315 3.455 ( 2.130 -2.130 -5.173) 5.986 3.502 ( 0.124 -0.124 -3.602) 3.607 3.520 ( 1.533 -1.533 -4.788) 5.256 4.007 ( 0.111 -0.111 -2.037) 2.043 5.391 ( 0.506 -0.506 0.609) 0.940 5.510 ( 1.073 -1.073 4.164) 4.432 5.516 ( 2.826 -2.826 1.999) 4.469 5.520 ( -1.478 1.478 2.367) 3.158 5.643 ( 2.822 -2.822 1.828) 4.390 5.735 ( 2.216 -2.216 -0.642) 3.199 5.758 ( 3.158 -3.158 -1.568) 4.733 5.843 ( -0.330 0.330 -0.049) 0.469 5.874 ( 0.378 -0.378 -1.652) 1.736 6.044 ( -0.143 0.143 -0.448) 0.492 6.076 ( 0.469 -0.469 1.660) 1.788 6.143 ( 0.943 -0.943 -0.428) 1.400 6.183 ( 1.759 -1.759 -0.660) 2.574 7.257 ( -10.316 10.316 11.734) 18.722 7.289 ( -14.060 14.060 18.939) 27.459 7.725 ( -14.915 14.915 21.412) 30.057 8.559 ( 9.469 -9.469 -18.720) 23.016 8.698 ( 9.190 -9.190 -16.779) 21.224 8.968 ( 15.195 -15.195 -22.255) 30.937 9.251 ( -5.369 5.369 -12.710) 14.806 9.520 ( -2.195 2.195 -16.661) 16.947 ======================= Grid point 22 (16/29) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 1.56e-04 1.56e-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| 1.436 ( 6.240 -6.240 2.154) 9.084 1.608 ( 10.458 -10.458 5.545) 15.795 1.785 ( -2.276 2.276 2.488) 4.068 1.786 ( -3.081 3.081 6.493) 7.820 1.972 ( -1.359 1.359 -3.677) 4.149 2.013 ( -1.774 1.774 -8.759) 9.111 2.329 ( -0.904 0.904 2.718) 3.004 2.435 ( 1.903 -1.903 2.358) 3.579 2.486 ( -0.526 0.526 -1.457) 1.636 2.487 ( -1.552 1.552 -2.743) 3.513 2.607 ( 5.202 -5.202 1.339) 7.478 2.631 ( 3.199 -3.199 2.482) 5.161 2.778 ( 0.979 -0.979 -2.966) 3.273 2.801 ( 2.276 -2.276 0.420) 3.246 2.922 ( 5.447 -5.447 -1.474) 7.843 3.054 ( 1.217 -1.217 0.043) 1.721 3.149 ( -0.629 0.629 6.593) 6.653 3.208 ( -3.519 3.519 0.835) 5.046 3.355 ( 1.090 -1.090 -3.609) 3.924 3.374 ( -1.383 1.383 0.849) 2.133 3.449 ( -4.301 4.301 1.688) 6.312 3.455 ( -0.947 0.947 -3.471) 3.721 3.489 ( -1.843 1.843 -1.415) 2.966 4.002 ( -1.014 1.014 -0.631) 1.567 5.393 ( 0.282 -0.282 1.131) 1.200 5.450 ( 3.279 -3.279 -0.504) 4.665 5.535 ( 1.154 -1.154 5.349) 5.593 5.588 ( -1.144 1.144 1.130) 1.973 5.588 ( 2.845 -2.845 0.545) 4.060 5.692 ( -0.579 0.579 -1.326) 1.558 5.718 ( 0.323 -0.323 1.196) 1.280 5.861 ( -0.332 0.332 -0.114) 0.483 5.876 ( -1.054 1.054 2.073) 2.553 6.030 ( 0.295 -0.295 -1.630) 1.683 6.038 ( 1.611 -1.611 -0.857) 2.434 6.140 ( 1.370 -1.370 -0.357) 1.970 6.180 ( -1.863 1.863 1.753) 3.164 7.384 ( 6.612 -6.612 -2.531) 9.687 7.553 ( 14.048 -14.048 0.635) 19.877 8.040 ( -3.695 3.695 1.399) 5.410 8.221 ( 4.359 -4.359 -10.992) 12.603 8.568 ( -9.126 9.126 0.252) 12.909 8.843 ( -16.593 16.593 17.349) 29.183 9.291 ( -8.697 8.697 -10.722) 16.317 9.454 ( -6.739 6.739 -11.325) 14.801 ======================= Grid point 23 (17/29) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 1.56e-04 1.56e-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| 1.232 ( 10.790 -10.790 0.000) 15.259 1.342 ( 13.439 -13.439 0.000) 19.005 1.845 ( 5.000 -5.000 0.000) 7.071 1.897 ( -4.023 4.023 0.000) 5.689 1.986 ( -2.287 2.287 0.000) 3.235 1.987 ( -2.073 2.073 0.000) 2.932 2.360 ( 1.884 -1.884 0.000) 2.665 2.380 ( 3.413 -3.413 0.000) 4.826 2.431 ( 6.851 -6.851 0.000) 9.688 2.465 ( 0.781 -0.781 0.000) 1.105 2.474 ( 1.275 -1.275 0.000) 1.803 2.564 ( 3.573 -3.573 0.000) 5.053 2.702 ( 6.050 -6.050 0.000) 8.556 2.712 ( 3.052 -3.052 0.000) 4.316 2.808 ( 3.198 -3.198 0.000) 4.522 3.001 ( 2.945 -2.945 0.000) 4.165 3.113 ( 6.548 -6.548 0.000) 9.261 3.268 ( -2.271 2.271 0.000) 3.211 3.409 ( -1.169 1.169 0.000) 1.653 3.430 ( -5.979 5.979 0.000) 8.455 3.497 ( -0.784 0.784 0.000) 1.109 3.504 ( -4.825 4.825 0.000) 6.823 3.587 ( -4.840 4.840 0.000) 6.844 4.035 ( -1.985 1.985 0.000) 2.807 5.375 ( 2.088 -2.088 0.000) 2.952 5.407 ( -0.401 0.401 0.000) 0.567 5.542 ( 1.346 -1.346 0.000) 1.904 5.555 ( 2.023 -2.023 0.000) 2.861 5.584 ( -0.882 0.882 0.000) 1.247 5.742 ( -1.606 1.606 0.000) 2.271 5.752 ( -3.891 3.891 0.000) 5.503 5.881 ( -0.917 0.917 0.000) 1.297 5.918 ( -0.972 0.972 0.000) 1.375 6.009 ( -0.040 0.040 0.000) 0.057 6.012 ( -0.210 0.210 0.000) 0.297 6.116 ( 0.502 -0.502 0.000) 0.710 6.236 ( -1.716 1.716 0.000) 2.426 7.056 ( 16.258 -16.258 0.000) 22.993 7.088 ( 20.479 -20.479 0.000) 28.962 7.468 ( 27.866 -27.866 0.000) 39.408 8.758 ( -28.230 28.230 0.000) 39.923 8.966 ( -20.741 20.741 0.000) 29.332 9.356 ( -5.363 5.363 0.000) 7.584 9.503 ( -22.318 22.318 0.000) 31.563 9.589 ( -12.027 12.027 0.000) 17.009 ======================= Grid point 28 (18/29) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 1.56e-04 1.56e-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| 1.317 ( 0.000 -0.000 14.959) 14.959 1.317 ( 0.000 -0.000 14.959) 14.959 1.844 ( -0.000 0.000 -8.224) 8.224 1.844 ( -0.000 0.000 -8.224) 8.224 2.019 ( 0.000 -0.000 14.134) 14.134 2.155 ( 0.000 -0.000 0.309) 0.309 2.197 ( 0.000 -0.000 1.546) 1.546 2.197 ( 0.000 -0.000 1.546) 1.546 2.494 ( 0.000 -0.000 4.454) 4.454 2.536 ( 0.000 -0.000 1.903) 1.903 2.536 ( 0.000 -0.000 1.903) 1.903 2.738 ( 0.000 -0.000 9.718) 9.718 2.791 ( 0.000 -0.000 4.389) 4.389 2.810 ( 0.000 -0.000 9.682) 9.682 2.810 ( 0.000 -0.000 9.682) 9.682 2.878 ( 0.000 -0.000 0.522) 0.522 3.055 ( 0.000 -0.000 5.781) 5.781 3.236 ( -0.000 0.000 -5.159) 5.159 3.236 ( -0.000 0.000 -5.159) 5.159 3.508 ( -0.000 0.000 -4.763) 4.763 3.508 ( -0.000 0.000 -4.763) 4.763 3.516 ( -0.000 0.000 -7.110) 7.110 3.533 ( -0.000 0.000 -5.197) 5.197 4.017 ( -0.000 0.000 -2.714) 2.714 5.408 ( 0.000 -0.000 0.472) 0.472 5.408 ( 0.000 -0.000 0.472) 0.472 5.609 ( 0.000 -0.000 4.626) 4.626 5.609 ( 0.000 -0.000 4.626) 4.626 5.714 ( -0.000 0.000 -0.166) 0.166 5.801 ( 0.000 -0.000 1.212) 1.212 5.852 ( -0.000 0.000 -3.700) 3.700 5.852 ( -0.000 0.000 -3.700) 3.700 5.873 ( -0.000 0.000 -1.434) 1.434 6.049 ( 0.000 -0.000 1.502) 1.502 6.049 ( 0.000 -0.000 1.502) 1.502 6.241 ( -0.000 0.000 -1.687) 1.687 6.241 ( -0.000 0.000 -1.687) 1.687 6.907 ( 0.000 -0.000 15.654) 15.654 6.942 ( 0.000 -0.000 15.089) 15.089 7.302 ( 0.000 -0.000 32.464) 32.464 8.836 ( -0.000 0.000 -29.399) 29.399 8.982 ( -0.000 0.000 -21.180) 21.180 8.982 ( -0.000 0.000 -21.180) 21.180 9.462 ( -0.000 0.000 -22.741) 22.741 9.495 ( -0.000 0.000 -11.607) 11.607 ======================= Grid point 29 (19/29) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 1.56e-04 1.56e-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| 1.492 ( -1.051 1.051 12.294) 12.384 1.533 ( -4.329 4.329 12.839) 14.225 1.750 ( -0.572 0.572 -9.078) 9.114 1.789 ( -3.655 3.655 -8.856) 10.254 2.066 ( 4.709 -4.709 0.316) 6.667 2.078 ( 5.012 -5.012 4.727) 8.520 2.243 ( -2.112 2.112 0.564) 3.039 2.305 ( -4.775 4.775 0.698) 6.789 2.452 ( 2.068 -2.068 1.505) 3.290 2.538 ( 0.963 -0.963 0.578) 1.480 2.671 ( -5.458 5.458 2.657) 8.163 2.773 ( 3.349 -3.349 6.281) 7.867 2.797 ( 3.478 -3.478 3.209) 5.873 2.818 ( 1.509 -1.509 1.933) 2.879 2.988 ( -4.186 4.186 7.324) 9.417 2.994 ( -3.455 3.455 2.922) 5.693 3.105 ( 1.585 -1.585 5.650) 6.079 3.188 ( -0.656 0.656 -4.838) 4.926 3.217 ( -3.813 3.813 -3.884) 6.646 3.393 ( 2.625 -2.625 -5.817) 6.901 3.420 ( 1.748 -1.748 -4.888) 5.478 3.467 ( -0.087 0.087 -2.189) 2.192 3.499 ( 0.093 -0.093 -2.727) 2.730 3.990 ( 0.150 -0.150 -1.440) 1.455 5.409 ( 0.375 -0.375 0.488) 0.721 5.451 ( -2.914 2.914 0.482) 4.150 5.610 ( 3.302 -3.302 1.798) 5.004 5.636 ( 2.198 -2.198 4.876) 5.783 5.718 ( 0.596 -0.596 3.146) 3.257 5.773 ( 2.181 -2.181 -2.429) 3.926 5.812 ( 1.932 -1.932 -3.201) 4.208 5.830 ( -0.578 0.578 0.249) 0.854 5.832 ( 0.046 -0.046 -2.057) 2.058 6.059 ( 0.622 -0.622 1.039) 1.362 6.083 ( -1.284 1.284 1.662) 2.461 6.185 ( 2.935 -2.935 -1.240) 4.332 6.209 ( 1.170 -1.170 -0.950) 1.909 7.165 ( -7.015 7.015 7.733) 12.578 7.171 ( -9.742 9.742 10.308) 17.207 7.777 ( -6.947 6.947 30.514) 32.057 8.469 ( 1.356 -1.356 -25.953) 26.024 8.712 ( 6.099 -6.099 -11.421) 14.312 8.785 ( -0.725 0.725 -16.662) 16.693 9.192 ( 6.143 -6.143 -11.355) 14.297 9.360 ( 0.938 -0.938 -7.133) 7.256 ======================= Grid point 30 (20/29) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 1.56e-04 1.56e-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| 1.572 ( 2.976 -2.976 0.000) 4.208 1.718 ( -3.261 3.261 0.000) 4.612 1.764 ( -5.181 5.181 0.000) 7.327 1.803 ( -3.287 3.287 0.000) 4.648 1.920 ( 8.269 -8.269 0.000) 11.694 1.973 ( 2.908 -2.908 0.000) 4.112 2.301 ( -2.486 2.486 0.000) 3.515 2.411 ( -3.815 3.815 0.000) 5.396 2.450 ( -0.545 0.545 0.000) 0.771 2.507 ( 1.924 -1.924 0.000) 2.720 2.727 ( 3.773 -3.773 0.000) 5.336 2.741 ( 4.116 -4.116 0.000) 5.820 2.780 ( 1.007 -1.007 0.000) 1.424 2.793 ( -2.936 2.936 0.000) 4.152 3.057 ( -1.049 1.049 0.000) 1.484 3.069 ( 5.353 -5.353 0.000) 7.570 3.138 ( -1.617 1.617 0.000) 2.287 3.157 ( -3.043 3.043 0.000) 4.303 3.316 ( 0.519 -0.519 0.000) 0.733 3.323 ( -6.120 6.120 0.000) 8.654 3.364 ( 0.200 -0.200 0.000) 0.283 3.460 ( 1.760 -1.760 0.000) 2.489 3.462 ( -0.456 0.456 0.000) 0.644 3.982 ( -0.281 0.281 0.000) 0.397 5.404 ( 0.315 -0.315 0.000) 0.445 5.533 ( -3.438 3.438 0.000) 4.862 5.534 ( 3.738 -3.738 0.000) 5.286 5.616 ( 2.344 -2.344 0.000) 3.314 5.686 ( 4.767 -4.767 0.000) 6.742 5.700 ( 2.038 -2.038 0.000) 2.881 5.743 ( 1.024 -1.024 0.000) 1.449 5.835 ( -1.216 1.216 0.000) 1.719 5.856 ( -1.317 1.317 0.000) 1.863 6.042 ( 1.113 -1.113 0.000) 1.573 6.096 ( 3.436 -3.436 0.000) 4.859 6.140 ( -2.250 2.250 0.000) 3.182 6.172 ( 1.500 -1.500 0.000) 2.122 7.382 ( -6.053 6.053 0.000) 8.561 7.580 ( -19.605 19.605 0.000) 27.726 7.912 ( 11.946 -11.946 0.000) 16.894 8.505 ( 4.273 -4.273 0.000) 6.043 8.532 ( -17.760 17.760 0.000) 25.117 8.553 ( 12.932 -12.932 0.000) 18.289 9.026 ( -1.423 1.423 0.000) 2.012 9.322 ( -1.449 1.449 0.000) 2.049 ======================= Grid point 40 (21/29) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 1.56e-04 1.56e-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| 1.604 ( -0.000 0.000 -0.000) 0.000 1.604 ( -0.000 0.000 -0.000) 0.000 1.636 ( 0.000 -0.000 0.000) 0.000 1.636 ( 0.000 -0.000 0.000) 0.000 2.159 ( 0.000 -0.000 0.000) 0.000 2.179 ( 0.000 -0.000 0.000) 0.000 2.220 ( 0.000 -0.000 0.000) 0.000 2.220 ( 0.000 -0.000 0.000) 0.000 2.551 ( 0.000 -0.000 0.000) 0.000 2.552 ( 0.000 -0.000 0.000) 0.000 2.552 ( 0.000 -0.000 0.000) 0.000 2.835 ( 0.000 -0.000 0.000) 0.000 2.871 ( 0.000 -0.000 0.000) 0.000 2.891 ( 0.000 -0.000 0.000) 0.000 2.977 ( 0.000 -0.000 0.000) 0.000 2.977 ( 0.000 -0.000 0.000) 0.000 3.120 ( 0.000 -0.000 0.000) 0.000 3.120 ( 0.000 -0.000 0.000) 0.000 3.198 ( -0.000 0.000 -0.000) 0.000 3.345 ( 0.000 -0.000 0.000) 0.000 3.453 ( 0.000 -0.000 0.000) 0.000 3.453 ( 0.000 -0.000 0.000) 0.000 3.464 ( 0.000 -0.000 0.000) 0.000 3.983 ( 0.000 -0.000 0.000) 0.000 5.417 ( 0.000 -0.000 0.000) 0.000 5.417 ( 0.000 -0.000 0.000) 0.000 5.699 ( -0.000 0.000 -0.000) 0.000 5.699 ( -0.000 0.000 -0.000) 0.000 5.710 ( 0.000 -0.000 0.000) 0.000 5.776 ( 0.000 -0.000 0.000) 0.000 5.776 ( 0.000 -0.000 0.000) 0.000 5.828 ( 0.000 -0.000 0.000) 0.000 5.856 ( 0.000 -0.000 0.000) 0.000 6.075 ( 0.000 -0.000 0.000) 0.000 6.075 ( 0.000 -0.000 0.000) 0.000 6.216 ( 0.000 -0.000 0.000) 0.000 6.216 ( 0.000 -0.000 0.000) 0.000 7.114 ( 0.000 -0.000 0.000) 0.000 7.126 ( 0.000 -0.000 0.000) 0.000 8.079 ( 0.000 -0.000 0.001) 0.001 8.083 ( -0.000 0.000 -0.001) 0.001 8.716 ( 0.000 -0.000 0.000) 0.000 8.716 ( 0.000 -0.000 0.000) 0.000 9.175 ( 0.000 -0.000 0.000) 0.000 9.353 ( 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: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 1.56e-04 1.56e-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| 1.018 ( 0.000 7.093 16.327) 17.801 1.058 ( 0.000 10.067 16.344) 19.196 1.659 ( 0.000 9.232 19.825) 21.869 2.001 ( -0.000 -2.055 -3.351) 3.931 2.018 ( -0.000 0.054 -4.304) 4.305 2.022 ( -0.000 -3.738 -1.535) 4.040 2.228 ( 0.000 5.101 1.940) 5.457 2.278 ( 0.000 4.352 1.900) 4.749 2.397 ( 0.000 -1.819 3.905) 4.307 2.406 ( 0.000 3.492 0.931) 3.614 2.480 ( 0.000 -1.099 6.341) 6.436 2.513 ( 0.000 3.314 6.722) 7.494 2.590 ( 0.000 1.636 9.318) 9.461 2.644 ( 0.000 2.986 7.748) 8.303 2.731 ( 0.000 4.408 5.745) 7.242 2.930 ( 0.000 4.151 3.045) 5.149 2.962 ( 0.000 3.355 4.613) 5.704 3.307 ( -0.000 -1.246 -2.578) 2.863 3.375 ( 0.000 3.459 -2.829) 4.469 3.545 ( -0.000 -3.011 0.953) 3.158 3.565 ( -0.000 -5.154 -6.478) 8.278 3.604 ( -0.000 -3.318 -5.943) 6.807 3.664 ( -0.000 -1.535 -4.981) 5.212 4.075 ( -0.000 -1.337 -3.019) 3.302 5.412 ( -0.000 0.177 -0.401) 0.439 5.413 ( -0.000 -5.086 3.494) 6.170 5.473 ( 0.000 3.997 -0.887) 4.095 5.523 ( 0.000 0.686 3.073) 3.149 5.647 ( -0.000 -3.511 1.531) 3.830 5.793 ( -0.000 -2.117 -2.832) 3.536 5.855 ( -0.000 -4.391 -2.558) 5.081 5.901 ( -0.000 -1.029 -1.236) 1.609 5.924 ( -0.000 0.099 -1.774) 1.777 6.025 ( -0.000 -0.803 -0.315) 0.863 6.045 ( -0.000 -0.397 -0.496) 0.636 6.150 ( -0.000 -5.519 0.777) 5.574 6.268 ( -0.000 -1.027 -1.567) 1.873 6.673 ( 0.000 13.295 18.901) 23.109 6.710 ( 0.000 13.104 16.654) 21.191 6.878 ( 0.000 21.026 27.101) 34.301 9.324 ( -0.000 -6.358 -22.231) 23.122 9.332 ( -0.000 -19.315 -27.570) 33.663 9.479 ( -0.000 -6.803 -13.281) 14.922 9.786 ( -0.000 -5.505 -19.711) 20.466 9.928 ( -0.000 -13.185 -25.874) 29.039 ======================= Grid point 91 (23/29) ======================= q-point: ( 0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 1.56e-04 1.56e-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| 1.282 ( -1.074 6.552 13.053) 14.644 1.360 ( -0.264 9.814 14.580) 17.577 1.845 ( 4.141 -1.832 1.288) 4.707 1.886 ( 6.136 -4.374 -2.002) 7.797 1.984 ( -5.022 1.062 -0.721) 5.183 2.023 ( -4.304 -0.074 -1.289) 4.494 2.282 ( 1.873 4.072 -0.136) 4.484 2.371 ( -3.119 3.246 0.578) 4.539 2.447 ( 0.302 2.529 0.032) 2.547 2.477 ( -1.173 3.010 7.347) 8.026 2.541 ( -2.006 -0.991 3.880) 4.479 2.614 ( -0.046 -0.275 6.800) 6.806 2.685 ( 2.034 5.261 5.134) 7.628 2.779 ( -3.134 0.556 4.667) 5.649 2.841 ( -4.820 1.723 4.912) 7.094 3.002 ( -0.157 2.218 2.447) 3.306 3.083 ( 2.713 6.599 4.737) 8.564 3.270 ( -1.575 -1.507 -3.102) 3.791 3.378 ( 0.679 1.409 -2.578) 3.015 3.398 ( 3.584 -4.096 -4.341) 6.962 3.494 ( 1.421 -2.338 -2.315) 3.584 3.514 ( -2.266 -3.374 -5.084) 6.509 3.571 ( 0.909 -3.071 -5.136) 6.053 4.027 ( 0.004 -1.086 -2.382) 2.618 5.394 ( 1.524 -0.651 1.247) 2.074 5.428 ( -0.610 -1.466 3.487) 3.831 5.512 ( 1.072 1.940 0.895) 2.390 5.539 ( 2.666 1.196 2.201) 3.659 5.618 ( 0.626 -2.563 0.846) 2.771 5.741 ( 1.689 -1.948 -0.474) 2.621 5.760 ( 1.221 -4.526 -2.463) 5.296 5.863 ( 1.548 -0.063 -1.334) 2.045 5.892 ( 1.456 -0.574 -1.372) 2.081 6.035 ( -1.847 -0.416 0.380) 1.931 6.044 ( -1.110 -1.743 0.903) 2.255 6.120 ( -0.512 -0.708 0.277) 0.917 6.216 ( 2.868 -1.136 -1.398) 3.387 7.112 ( -7.202 14.858 17.541) 24.090 7.143 ( -7.646 17.819 18.831) 27.029 7.532 ( -9.859 25.281 26.673) 38.049 8.715 ( 5.129 -23.832 -26.562) 36.053 8.876 ( 5.360 -13.920 -22.388) 26.902 9.248 ( 18.764 -16.416 -18.316) 30.936 9.382 ( -3.027 0.933 -12.949) 13.331 9.625 ( -11.063 -7.457 -19.948) 23.998 ======================= Grid point 92 (24/29) ======================= q-point: (-0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 1.56e-04 1.56e-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| 1.429 ( 5.059 0.000 5.059) 7.154 1.561 ( 8.896 -0.000 8.896) 12.581 1.740 ( 0.582 0.000 0.582) 0.822 1.785 ( 2.694 0.000 2.694) 3.810 2.001 ( -3.746 0.000 -3.746) 5.298 2.075 ( -4.371 -0.000 -4.371) 6.182 2.287 ( -0.031 0.000 -0.031) 0.045 2.437 ( -4.494 -0.232 -5.204) 6.880 2.437 ( 3.608 0.232 4.318) 5.631 2.564 ( -0.704 -0.000 -0.704) 0.996 2.566 ( 3.427 0.000 3.427) 4.847 2.650 ( 3.934 0.000 3.934) 5.563 2.765 ( -0.502 -0.000 -0.502) 0.710 2.840 ( 1.538 -0.000 1.538) 2.176 2.934 ( -0.017 0.000 -0.017) 0.024 3.031 ( 0.829 -0.000 0.829) 1.172 3.113 ( 3.490 0.000 3.490) 4.935 3.199 ( -1.224 0.000 -1.224) 1.731 3.362 ( 1.204 0.000 1.204) 1.703 3.388 ( -2.312 -0.000 -2.312) 3.270 3.436 ( -0.333 -0.000 -0.333) 0.471 3.478 ( -3.138 0.000 -3.138) 4.438 3.494 ( -2.084 0.000 -2.084) 2.948 4.006 ( -1.047 0.000 -1.047) 1.481 5.389 ( 1.159 -0.000 1.159) 1.639 5.459 ( 1.487 -0.000 1.487) 2.102 5.498 ( 4.375 0.000 4.375) 6.187 5.577 ( 1.177 -0.000 1.177) 1.664 5.583 ( 1.039 0.000 1.039) 1.470 5.705 ( 0.343 0.000 0.343) 0.485 5.713 ( 0.638 0.000 0.638) 0.902 5.850 ( 0.254 -0.000 0.254) 0.360 5.865 ( 0.131 0.000 0.131) 0.185 6.045 ( 0.138 0.000 0.138) 0.195 6.046 ( -0.794 -0.000 -0.794) 1.122 6.144 ( 0.288 0.000 0.288) 0.408 6.163 ( 0.554 0.000 0.554) 0.784 7.408 ( 0.787 0.000 0.787) 1.113 7.540 ( 6.749 0.000 6.749) 9.545 8.039 ( -5.348 0.000 -5.348) 7.563 8.300 ( -3.275 -0.000 -3.275) 4.632 8.586 ( -1.500 -0.000 -1.500) 2.121 8.701 ( 1.156 0.000 1.156) 1.635 9.359 ( -7.299 -0.000 -7.299) 10.322 9.520 ( -15.234 0.000 -15.234) 21.544 ======================= Grid point 100 (25/29) ======================= q-point: ( 0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 1.56e-04 1.56e-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| 1.376 ( 0.000 4.444 14.268) 14.944 1.411 ( 0.000 7.616 13.786) 15.749 1.880 ( -0.000 2.364 -6.857) 7.253 1.888 ( -0.000 2.771 -7.073) 7.597 1.977 ( 0.000 -3.132 7.867) 8.468 2.017 ( -0.000 -6.511 0.731) 6.552 2.247 ( 0.000 3.111 -0.318) 3.127 2.321 ( 0.000 2.275 1.854) 2.935 2.410 ( 0.000 0.942 -0.891) 1.297 2.548 ( 0.000 1.470 6.720) 6.879 2.637 ( 0.000 -4.332 7.414) 8.586 2.647 ( 0.000 4.175 4.249) 5.957 2.785 ( 0.000 -0.324 3.468) 3.483 2.800 ( 0.000 -0.478 8.818) 8.831 2.826 ( 0.000 1.554 3.364) 3.706 3.019 ( 0.000 3.117 4.996) 5.888 3.073 ( 0.000 6.057 4.582) 7.595 3.223 ( -0.000 -1.102 -5.107) 5.225 3.310 ( 0.000 4.723 -3.163) 5.684 3.427 ( -0.000 -4.791 -4.656) 6.681 3.468 ( -0.000 -2.703 -5.673) 6.284 3.489 ( -0.000 -2.343 -4.854) 5.390 3.544 ( -0.000 -1.062 -4.578) 4.700 4.009 ( -0.000 -0.624 -2.398) 2.478 5.415 ( 0.000 0.380 0.656) 0.758 5.459 ( 0.000 3.363 0.612) 3.418 5.522 ( -0.000 -4.310 4.102) 5.950 5.608 ( 0.000 -0.086 4.274) 4.274 5.669 ( -0.000 -3.222 1.488) 3.549 5.776 ( -0.000 -1.688 0.742) 1.844 5.803 ( -0.000 -5.207 -1.768) 5.499 5.852 ( -0.000 -0.240 -3.220) 3.229 5.864 ( -0.000 0.612 -2.941) 3.004 6.047 ( 0.000 -0.290 1.776) 1.799 6.063 ( 0.000 0.609 1.675) 1.783 6.149 ( -0.000 -5.160 -0.669) 5.203 6.229 ( -0.000 -1.112 -1.753) 2.076 7.100 ( 0.000 14.573 16.883) 22.303 7.111 ( 0.000 13.226 14.479) 19.610 7.535 ( 0.000 18.494 28.740) 34.177 8.727 ( -0.000 -20.313 -21.904) 29.873 8.750 ( -0.000 -6.351 -23.514) 24.357 9.109 ( -0.000 8.084 -21.257) 22.742 9.351 ( -0.000 -10.228 -21.226) 23.562 9.387 ( -0.000 -8.356 -11.418) 14.149 ======================= Grid point 101 (26/29) ======================= q-point: ( 0.62 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 1.56e-04 1.56e-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| 1.546 ( 3.243 2.167 8.822) 9.645 1.670 ( -3.415 7.094 11.519) 13.953 1.791 ( 4.080 0.598 -4.654) 6.219 1.856 ( 3.073 -0.170 -1.459) 3.406 1.950 ( -0.867 -2.366 -4.643) 5.283 1.960 ( -0.080 -3.630 -0.517) 3.667 2.271 ( -2.331 0.309 -0.301) 2.371 2.336 ( -6.019 -3.538 -2.096) 7.290 2.463 ( 0.486 6.542 0.668) 6.594 2.582 ( 3.717 -0.599 1.800) 4.173 2.665 ( 1.476 -2.379 4.854) 5.603 2.743 ( -0.621 -0.085 -0.411) 0.749 2.766 ( 3.682 0.228 5.347) 6.496 2.842 ( 1.650 3.139 0.187) 3.552 2.945 ( -5.649 -2.636 3.114) 6.968 3.082 ( 2.325 -0.512 5.047) 5.580 3.148 ( 0.050 1.168 -0.928) 1.492 3.180 ( 1.844 2.107 -0.651) 2.875 3.320 ( -1.698 1.677 -2.500) 3.457 3.360 ( -1.797 0.403 -1.591) 2.434 3.393 ( -0.023 2.088 -4.066) 4.571 3.431 ( -1.439 -2.542 -1.645) 3.352 3.477 ( 0.595 -2.370 -2.155) 3.258 3.985 ( -0.393 -0.170 -1.059) 1.143 5.416 ( 1.622 0.541 0.880) 1.923 5.506 ( 0.463 -2.592 1.698) 3.133 5.537 ( -1.880 3.896 0.762) 4.392 5.614 ( 4.297 -0.945 4.026) 5.963 5.659 ( 2.651 -4.048 2.136) 5.289 5.728 ( 1.828 -1.811 -0.841) 2.707 5.737 ( 1.137 -1.439 -0.199) 1.845 5.833 ( -2.796 -0.042 -2.723) 3.903 5.847 ( -0.406 0.349 -0.369) 0.650 6.054 ( 1.543 0.029 0.977) 1.827 6.070 ( 0.396 -3.166 0.557) 3.238 6.132 ( -1.909 1.597 0.756) 2.601 6.181 ( 1.589 -1.732 -1.396) 2.734 7.380 ( -3.468 7.744 4.776) 9.737 7.555 ( -8.723 20.588 14.570) 26.688 7.954 ( 6.960 2.456 2.735) 7.872 8.296 ( -6.026 -16.461 -5.263) 18.303 8.548 ( -2.864 5.064 -1.073) 5.916 8.815 ( 16.689 -7.697 -14.586) 23.463 9.087 ( -7.019 3.971 -13.714) 15.910 9.267 ( -9.304 -6.906 -7.450) 13.776 ======================= Grid point 102 (27/29) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 1.56e-04 1.56e-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| 1.486 ( 10.569 -4.516 -0.000) 11.493 1.633 ( 10.570 -10.689 0.000) 15.033 1.852 ( 0.824 6.049 -0.000) 6.105 1.882 ( -1.171 4.733 -0.000) 4.876 1.915 ( -3.987 1.803 0.000) 4.376 1.934 ( -2.018 -1.015 0.000) 2.259 2.305 ( -3.660 -1.572 0.000) 3.984 2.342 ( -5.153 -3.500 0.000) 6.229 2.519 ( 2.800 -3.738 0.000) 4.671 2.525 ( 2.260 4.759 -0.000) 5.268 2.629 ( 6.318 -3.801 -0.000) 7.373 2.682 ( 5.462 0.113 -0.000) 5.463 2.782 ( 3.170 0.055 -0.000) 3.170 2.812 ( 3.329 -0.993 -0.000) 3.474 2.904 ( 3.969 -5.723 0.000) 6.965 3.051 ( 2.332 -1.411 -0.000) 2.725 3.186 ( -4.710 2.138 0.000) 5.172 3.212 ( 2.064 -2.050 -0.000) 2.909 3.328 ( -2.604 2.744 -0.000) 3.783 3.376 ( -1.736 0.175 0.000) 1.745 3.417 ( -2.084 0.534 0.000) 2.152 3.456 ( -2.766 -0.781 0.000) 2.874 3.471 ( -4.174 5.219 -0.000) 6.683 3.993 ( -1.476 0.652 0.000) 1.613 5.413 ( 1.141 0.599 -0.000) 1.289 5.463 ( 3.839 -0.947 -0.000) 3.954 5.566 ( 1.640 -4.420 0.000) 4.714 5.598 ( 0.847 1.470 -0.000) 1.697 5.613 ( 3.354 0.943 -0.000) 3.484 5.692 ( -0.578 2.590 -0.000) 2.653 5.742 ( 1.205 0.995 -0.000) 1.562 5.846 ( -2.598 0.218 0.000) 2.607 5.873 ( -2.493 -0.005 0.000) 2.493 6.037 ( 2.175 0.396 -0.000) 2.211 6.039 ( 1.467 -0.019 -0.000) 1.467 6.133 ( 0.956 -1.832 0.000) 2.066 6.190 ( -2.205 2.088 0.000) 3.037 7.372 ( 8.377 -8.008 -0.000) 11.589 7.545 ( 18.919 -19.870 0.000) 27.436 8.045 ( 17.021 -23.363 0.000) 28.906 8.149 ( -21.688 27.355 -0.000) 34.909 8.573 ( -7.364 6.800 0.000) 10.023 8.994 ( -19.065 19.654 -0.000) 27.381 9.172 ( -11.821 9.026 0.000) 14.873 9.275 ( -12.472 -5.181 0.000) 13.506 ======================= Grid point 109 (28/29) ======================= q-point: (-0.38 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 1.56e-04 1.56e-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| 1.628 ( 0.000 1.610 -0.000) 1.610 1.674 ( 0.000 5.765 -0.000) 5.765 1.698 ( 0.000 4.601 0.000) 4.601 1.721 ( 0.000 6.266 0.000) 6.266 2.033 ( -0.000 -5.989 0.000) 5.989 2.065 ( -0.000 -7.950 0.000) 7.950 2.236 ( 0.000 1.154 0.000) 1.154 2.362 ( -0.000 -8.006 -0.000) 8.006 2.374 ( 0.000 8.091 0.000) 8.091 2.624 ( 0.000 2.890 0.000) 2.890 2.697 ( 0.000 4.592 0.000) 4.592 2.748 ( -0.000 -4.626 -0.000) 4.626 2.813 ( -0.000 -2.918 0.000) 2.918 2.869 ( 0.000 1.387 0.000) 1.387 2.948 ( -0.000 -2.570 0.000) 2.570 3.115 ( -0.000 -0.320 0.000) 0.320 3.127 ( 0.000 7.600 0.000) 7.600 3.176 ( -0.000 -1.453 -0.000) 1.453 3.231 ( 0.000 5.690 0.000) 5.690 3.336 ( 0.000 0.656 0.000) 0.656 3.372 ( -0.000 -4.177 0.000) 4.177 3.436 ( -0.000 -1.470 0.000) 1.470 3.487 ( -0.000 -0.607 0.000) 0.607 3.979 ( -0.000 -0.273 0.000) 0.273 5.427 ( 0.000 0.698 0.000) 0.698 5.470 ( 0.000 4.111 0.000) 4.111 5.571 ( -0.000 -5.306 0.000) 5.306 5.693 ( -0.000 -1.091 -0.000) 1.091 5.742 ( -0.000 -1.629 -0.000) 1.629 5.755 ( -0.000 -1.337 0.000) 1.337 5.761 ( 0.000 0.223 0.000) 0.223 5.783 ( -0.000 -4.978 0.000) 4.978 5.837 ( 0.000 0.459 0.000) 0.459 6.077 ( 0.000 0.146 0.000) 0.146 6.094 ( 0.000 1.714 0.000) 1.714 6.133 ( -0.000 -5.493 0.000) 5.493 6.202 ( -0.000 -1.417 0.000) 1.417 7.275 ( 0.000 10.532 0.000) 10.532 7.338 ( 0.000 18.216 0.000) 18.216 8.085 ( -0.000 -0.339 0.000) 0.339 8.304 ( 0.000 17.411 -0.000) 17.411 8.452 ( -0.000 -20.692 0.000) 20.692 8.776 ( 0.000 4.556 -0.000) 4.556 9.083 ( -0.000 -9.012 0.000) 9.012 9.253 ( -0.000 -7.550 0.000) 7.550 ======================= Grid point 180 (29/29) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 1.56e-04 1.56e-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| 1.651 ( -0.000 -0.000 -0.000) 0.000 1.775 ( -0.000 0.000 -0.000) 0.000 1.829 ( -0.000 -3.795 0.000) 3.795 1.829 ( 0.000 3.795 0.000) 3.795 1.912 ( -0.000 -1.516 0.000) 1.516 1.912 ( 0.000 1.516 0.000) 1.516 2.247 ( 0.000 -0.000 0.000) 0.000 2.254 ( 0.000 -0.000 0.000) 0.000 2.555 ( -0.000 -6.966 0.000) 6.966 2.555 ( 0.000 6.966 0.000) 6.966 2.690 ( -0.000 0.000 -0.000) 0.000 2.752 ( 0.000 0.000 0.000) 0.000 2.861 ( -0.000 -4.603 0.000) 4.603 2.861 ( 0.000 4.603 0.000) 4.603 2.893 ( -0.000 0.000 -0.000) 0.000 3.110 ( 0.000 -0.000 0.000) 0.000 3.146 ( -0.000 0.000 -0.000) 0.000 3.244 ( -0.000 -0.000 -0.000) 0.000 3.293 ( -0.000 -2.156 0.000) 2.156 3.293 ( 0.000 2.156 0.000) 2.156 3.403 ( -0.000 -0.000 0.000) 0.000 3.426 ( -0.000 -4.564 0.000) 4.564 3.426 ( 0.000 4.564 0.000) 4.564 3.975 ( 0.000 -0.000 0.000) 0.000 5.437 ( 0.000 -0.000 0.000) 0.000 5.504 ( -0.000 -0.000 0.000) 0.000 5.592 ( -0.000 -6.213 -0.000) 6.213 5.592 ( 0.000 6.213 0.000) 6.213 5.728 ( -0.000 -0.265 -0.000) 0.265 5.728 ( 0.000 0.265 -0.000) 0.265 5.736 ( 0.000 -0.000 0.000) 0.000 5.755 ( 0.000 -0.000 0.000) 0.000 5.843 ( 0.000 -0.000 0.000) 0.000 6.054 ( 0.000 -0.000 0.000) 0.000 6.079 ( 0.000 -0.000 0.000) 0.000 6.150 ( -0.000 -2.777 0.000) 2.777 6.150 ( 0.000 2.777 0.000) 2.777 7.439 ( 0.000 -0.000 0.000) 0.000 7.878 ( -0.000 -26.534 0.000) 26.534 7.878 ( 0.000 26.534 0.000) 26.534 8.071 ( 0.000 0.000 0.000) 0.000 8.751 ( -0.000 -18.745 0.000) 18.745 8.751 ( 0.000 18.745 0.000) 18.745 8.861 ( -0.000 0.000 -0.000) 0.000 9.120 ( -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 3/23040 10.0 351.295 351.295 351.295 -0.000 0.000 0.000 3/23040 20.0 79.800 79.800 79.800 -0.000 0.000 0.000 3/23040 30.0 34.887 34.887 34.887 -0.000 0.000 0.000 3/23040 40.0 19.922 19.922 19.922 -0.000 0.000 0.000 3/23040 50.0 12.857 12.857 12.857 -0.000 0.000 0.000 3/23040 60.0 9.000 9.000 9.000 -0.000 0.000 0.000 3/23040 70.0 6.719 6.719 6.719 -0.000 0.000 0.000 3/23040 80.0 5.280 5.280 5.280 -0.000 0.000 0.000 3/23040 90.0 4.319 4.319 4.319 -0.000 0.000 0.000 3/23040 100.0 3.644 3.644 3.644 -0.000 0.000 0.000 3/23040 110.0 3.149 3.149 3.149 -0.000 0.000 0.000 3/23040 120.0 2.774 2.774 2.774 -0.000 0.000 0.000 3/23040 130.0 2.481 2.481 2.481 -0.000 0.000 0.000 3/23040 140.0 2.245 2.245 2.245 -0.000 0.000 0.000 3/23040 150.0 2.053 2.053 2.053 -0.000 0.000 0.000 3/23040 160.0 1.892 1.892 1.892 -0.000 0.000 0.000 3/23040 170.0 1.755 1.755 1.755 -0.000 0.000 0.000 3/23040 180.0 1.638 1.638 1.638 -0.000 0.000 0.000 3/23040 190.0 1.537 1.537 1.537 -0.000 0.000 0.000 3/23040 200.0 1.447 1.447 1.447 -0.000 0.000 0.000 3/23040 210.0 1.368 1.368 1.368 -0.000 0.000 0.000 3/23040 220.0 1.298 1.298 1.298 -0.000 0.000 0.000 3/23040 230.0 1.235 1.235 1.235 -0.000 0.000 0.000 3/23040 240.0 1.178 1.178 1.178 -0.000 0.000 0.000 3/23040 250.0 1.126 1.126 1.126 -0.000 0.000 0.000 3/23040 260.0 1.079 1.079 1.079 -0.000 0.000 0.000 3/23040 270.0 1.035 1.035 1.035 -0.000 0.000 0.000 3/23040 280.0 0.995 0.995 0.995 -0.000 0.000 0.000 3/23040 290.0 0.959 0.959 0.959 -0.000 0.000 0.000 3/23040 300.0 0.924 0.924 0.924 -0.000 0.000 0.000 3/23040 310.0 0.893 0.893 0.893 -0.000 0.000 0.000 3/23040 320.0 0.863 0.863 0.863 -0.000 0.000 0.000 3/23040 330.0 0.836 0.836 0.836 -0.000 0.000 0.000 3/23040 340.0 0.810 0.810 0.810 -0.000 0.000 0.000 3/23040 350.0 0.785 0.785 0.785 -0.000 0.000 0.000 3/23040 360.0 0.763 0.763 0.763 -0.000 0.000 0.000 3/23040 370.0 0.741 0.741 0.741 -0.000 0.000 0.000 3/23040 380.0 0.721 0.721 0.721 -0.000 0.000 0.000 3/23040 390.0 0.702 0.702 0.702 -0.000 0.000 0.000 3/23040 400.0 0.684 0.684 0.684 -0.000 0.000 0.000 3/23040 410.0 0.666 0.666 0.666 -0.000 0.000 0.000 3/23040 420.0 0.650 0.650 0.650 -0.000 0.000 0.000 3/23040 430.0 0.634 0.634 0.634 -0.000 0.000 0.000 3/23040 440.0 0.619 0.619 0.619 -0.000 0.000 0.000 3/23040 450.0 0.605 0.605 0.605 -0.000 0.000 0.000 3/23040 460.0 0.592 0.592 0.592 -0.000 0.000 0.000 3/23040 470.0 0.579 0.579 0.579 -0.000 0.000 0.000 3/23040 480.0 0.567 0.567 0.567 -0.000 0.000 0.000 3/23040 490.0 0.555 0.555 0.555 -0.000 0.000 0.000 3/23040 500.0 0.543 0.543 0.543 -0.000 0.000 0.000 3/23040 510.0 0.533 0.533 0.533 -0.000 0.000 0.000 3/23040 520.0 0.522 0.522 0.522 -0.000 0.000 0.000 3/23040 530.0 0.512 0.512 0.512 -0.000 0.000 0.000 3/23040 540.0 0.502 0.502 0.502 -0.000 0.000 0.000 3/23040 550.0 0.493 0.493 0.493 -0.000 0.000 0.000 3/23040 560.0 0.484 0.484 0.484 -0.000 0.000 0.000 3/23040 570.0 0.475 0.475 0.475 -0.000 0.000 0.000 3/23040 580.0 0.467 0.467 0.467 -0.000 0.000 0.000 3/23040 590.0 0.459 0.459 0.459 -0.000 0.000 0.000 3/23040 600.0 0.451 0.451 0.451 -0.000 0.000 0.000 3/23040 610.0 0.444 0.444 0.444 -0.000 0.000 0.000 3/23040 620.0 0.437 0.437 0.437 -0.000 0.000 0.000 3/23040 630.0 0.430 0.430 0.430 -0.000 0.000 0.000 3/23040 640.0 0.423 0.423 0.423 -0.000 0.000 0.000 3/23040 650.0 0.416 0.416 0.416 -0.000 0.000 0.000 3/23040 660.0 0.410 0.410 0.410 -0.000 0.000 0.000 3/23040 670.0 0.404 0.404 0.404 -0.000 0.000 0.000 3/23040 680.0 0.398 0.398 0.398 -0.000 0.000 0.000 3/23040 690.0 0.392 0.392 0.392 -0.000 0.000 0.000 3/23040 700.0 0.386 0.386 0.386 -0.000 0.000 0.000 3/23040 710.0 0.381 0.381 0.381 -0.000 0.000 0.000 3/23040 720.0 0.375 0.375 0.375 -0.000 0.000 0.000 3/23040 730.0 0.370 0.370 0.370 -0.000 0.000 0.000 3/23040 740.0 0.365 0.365 0.365 -0.000 0.000 0.000 3/23040 750.0 0.360 0.360 0.360 -0.000 0.000 0.000 3/23040 760.0 0.355 0.355 0.355 -0.000 0.000 0.000 3/23040 770.0 0.351 0.351 0.351 -0.000 0.000 0.000 3/23040 780.0 0.346 0.346 0.346 -0.000 0.000 0.000 3/23040 790.0 0.342 0.342 0.342 -0.000 0.000 0.000 3/23040 800.0 0.337 0.337 0.337 -0.000 0.000 0.000 3/23040 810.0 0.333 0.333 0.333 -0.000 0.000 0.000 3/23040 820.0 0.329 0.329 0.329 -0.000 0.000 0.000 3/23040 830.0 0.325 0.325 0.325 -0.000 0.000 0.000 3/23040 840.0 0.321 0.321 0.321 -0.000 0.000 0.000 3/23040 850.0 0.317 0.317 0.317 -0.000 0.000 0.000 3/23040 860.0 0.314 0.314 0.314 -0.000 0.000 0.000 3/23040 870.0 0.310 0.310 0.310 -0.000 0.000 0.000 3/23040 880.0 0.307 0.307 0.307 -0.000 0.000 0.000 3/23040 890.0 0.303 0.303 0.303 -0.000 0.000 0.000 3/23040 900.0 0.300 0.300 0.300 -0.000 0.000 0.000 3/23040 910.0 0.296 0.296 0.296 -0.000 0.000 0.000 3/23040 920.0 0.293 0.293 0.293 -0.000 0.000 0.000 3/23040 930.0 0.290 0.290 0.290 -0.000 0.000 0.000 3/23040 940.0 0.287 0.287 0.287 -0.000 0.000 0.000 3/23040 950.0 0.284 0.284 0.284 -0.000 0.000 0.000 3/23040 960.0 0.281 0.281 0.281 -0.000 0.000 0.000 3/23040 970.0 0.278 0.278 0.278 -0.000 0.000 0.000 3/23040 980.0 0.275 0.275 0.275 -0.000 0.000 0.000 3/23040 990.0 0.272 0.272 0.272 -0.000 0.000 0.000 3/23040 1000.0 0.270 0.270 0.270 -0.000 0.000 0.000 3/23040 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:46:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|