----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 00:21:19]------------------------- 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: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43m (215) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.882109850000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.882109850000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.882109850000000 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 2 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 3 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 *4 V 0.00000000000000 0.00000000000000 0.00000000000000 50.941 *5 S 0.21051849526500 0.21051849526500 0.21051849526500 32.065 6 S 0.21051849526500 0.78948150473500 0.78948150473500 32.065 7 S 0.78948150473500 0.21051849526500 0.78948150473500 32.065 8 S 0.78948150473500 0.78948150473500 0.21051849526500 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.882109850000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.882109850000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.882109850000000 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 2 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 2 3 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 3 *4 V 0.00000000000000 0.00000000000000 0.00000000000000 50.941 > 4 *5 S 0.21051849526500 0.21051849526500 0.21051849526500 32.065 > 5 6 S 0.21051849526500 0.78948150473500 0.78948150473500 32.065 > 6 7 S 0.78948150473500 0.21051849526500 0.78948150473500 32.065 > 7 8 S 0.78948150473500 0.78948150473500 0.21051849526500 32.065 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.764219700000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.764219700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.764219700000000 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.25000000000000 6.941 > 1 2 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 1 3 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 1 4 Li 0.50000000000000 0.50000000000000 0.25000000000000 6.941 > 1 5 Li 0.00000000000000 0.00000000000000 0.75000000000000 6.941 > 1 6 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 1 7 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 1 8 Li 0.50000000000000 0.50000000000000 0.75000000000000 6.941 > 1 9 Li 0.00000000000000 0.25000000000000 0.00000000000000 6.941 > 2 10 Li 0.50000000000000 0.25000000000000 0.00000000000000 6.941 > 2 11 Li 0.00000000000000 0.75000000000000 0.00000000000000 6.941 > 2 12 Li 0.50000000000000 0.75000000000000 0.00000000000000 6.941 > 2 13 Li 0.00000000000000 0.25000000000000 0.50000000000000 6.941 > 2 14 Li 0.50000000000000 0.25000000000000 0.50000000000000 6.941 > 2 15 Li 0.00000000000000 0.75000000000000 0.50000000000000 6.941 > 2 16 Li 0.50000000000000 0.75000000000000 0.50000000000000 6.941 > 2 17 Li 0.25000000000000 0.00000000000000 0.00000000000000 6.941 > 3 18 Li 0.75000000000000 0.00000000000000 0.00000000000000 6.941 > 3 19 Li 0.25000000000000 0.50000000000000 0.00000000000000 6.941 > 3 20 Li 0.75000000000000 0.50000000000000 0.00000000000000 6.941 > 3 21 Li 0.25000000000000 0.00000000000000 0.50000000000000 6.941 > 3 22 Li 0.75000000000000 0.00000000000000 0.50000000000000 6.941 > 3 23 Li 0.25000000000000 0.50000000000000 0.50000000000000 6.941 > 3 24 Li 0.75000000000000 0.50000000000000 0.50000000000000 6.941 > 3 *25 V 0.00000000000000 0.00000000000000 0.00000000000000 50.941 > 4 26 V 0.50000000000000 0.00000000000000 0.00000000000000 50.941 > 4 27 V 0.00000000000000 0.50000000000000 0.00000000000000 50.941 > 4 28 V 0.50000000000000 0.50000000000000 0.00000000000000 50.941 > 4 29 V 0.00000000000000 0.00000000000000 0.50000000000000 50.941 > 4 30 V 0.50000000000000 0.00000000000000 0.50000000000000 50.941 > 4 31 V 0.00000000000000 0.50000000000000 0.50000000000000 50.941 > 4 32 V 0.50000000000000 0.50000000000000 0.50000000000000 50.941 > 4 *33 S 0.10525924763250 0.10525924763250 0.10525924763250 32.065 > 5 34 S 0.60525924763250 0.10525924763250 0.10525924763250 32.065 > 5 35 S 0.10525924763250 0.60525924763250 0.10525924763250 32.065 > 5 36 S 0.60525924763250 0.60525924763250 0.10525924763250 32.065 > 5 37 S 0.10525924763250 0.10525924763250 0.60525924763250 32.065 > 5 38 S 0.60525924763250 0.10525924763250 0.60525924763250 32.065 > 5 39 S 0.10525924763250 0.60525924763250 0.60525924763250 32.065 > 5 40 S 0.60525924763250 0.60525924763250 0.60525924763250 32.065 > 5 41 S 0.10525924763250 0.39474075236750 0.39474075236750 32.065 > 6 42 S 0.60525924763250 0.39474075236750 0.39474075236750 32.065 > 6 43 S 0.10525924763250 0.89474075236750 0.39474075236750 32.065 > 6 44 S 0.60525924763250 0.89474075236750 0.39474075236750 32.065 > 6 45 S 0.10525924763250 0.39474075236750 0.89474075236750 32.065 > 6 46 S 0.60525924763250 0.39474075236750 0.89474075236750 32.065 > 6 47 S 0.10525924763250 0.89474075236750 0.89474075236750 32.065 > 6 48 S 0.60525924763250 0.89474075236750 0.89474075236750 32.065 > 6 49 S 0.39474075236750 0.10525924763250 0.39474075236750 32.065 > 7 50 S 0.89474075236750 0.10525924763250 0.39474075236750 32.065 > 7 51 S 0.39474075236750 0.60525924763250 0.39474075236750 32.065 > 7 52 S 0.89474075236750 0.60525924763250 0.39474075236750 32.065 > 7 53 S 0.39474075236750 0.10525924763250 0.89474075236750 32.065 > 7 54 S 0.89474075236750 0.10525924763250 0.89474075236750 32.065 > 7 55 S 0.39474075236750 0.60525924763250 0.89474075236750 32.065 > 7 56 S 0.89474075236750 0.60525924763250 0.89474075236750 32.065 > 7 57 S 0.39474075236750 0.39474075236750 0.10525924763250 32.065 > 8 58 S 0.89474075236750 0.39474075236750 0.10525924763250 32.065 > 8 59 S 0.39474075236750 0.89474075236750 0.10525924763250 32.065 > 8 60 S 0.89474075236750 0.89474075236750 0.10525924763250 32.065 > 8 61 S 0.39474075236750 0.39474075236750 0.60525924763250 32.065 > 8 62 S 0.89474075236750 0.39474075236750 0.60525924763250 32.065 > 8 63 S 0.39474075236750 0.89474075236750 0.60525924763250 32.065 > 8 64 S 0.89474075236750 0.89474075236750 0.60525924763250 32.065 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2649206 0.0000000 0.0000000 0.0000000 3.2649206 0.0000000 0.0000000 0.0000000 3.2649206 -------------------------- Born effective charges -------------------------- 1 Li 0.2486155 0.0000000 0.0000000 0.0000000 0.2486155 0.0000000 0.0000000 0.0000000 1.7362234 2 Li 0.2486155 0.0000000 0.0000000 0.0000000 1.7362234 0.0000000 0.0000000 0.0000000 0.2486155 3 Li 1.7362234 0.0000000 0.0000000 0.0000000 0.2486155 0.0000000 0.0000000 0.0000000 0.2486155 4 V 1.6423180 0.0000000 0.0000000 0.0000000 1.6423180 0.0000000 0.0000000 0.0000000 1.6423180 5 S -0.9689431 -0.4321173 -0.4321173 -0.4321173 -0.9689431 -0.4321173 -0.4321173 -0.4321173 -0.9689431 6 S -0.9689431 0.4321173 0.4321173 0.4321173 -0.9689431 -0.4321173 0.4321173 -0.4321173 -0.9689431 7 S -0.9689431 0.4321173 -0.4321173 0.4321173 -0.9689431 0.4321173 -0.4321173 0.4321173 -0.9689431 8 S -0.9689431 -0.4321173 0.4321173 -0.4321173 -0.9689431 0.4321173 0.4321173 0.4321173 -0.9689431 ---------------------------------------------------------------------------- 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: 192/192 Permutation basis: 2544/2544 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 135 Number of blocks in projector: 135 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: 71 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 64 Use standard eigh solver. Tree of FC basis block matrices: - (135, 130), data: False |-- (64, 63), data: True |-- (71, 67), data: True ----- Solver_atoms: 1 -- 64 / 64 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.035 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.037 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 192/192 Permutation basis: 2544/2544 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 135 Number of blocks in projector: 135 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: 71 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 64 Use standard eigh solver. Tree of FC basis block matrices: - (135, 130), data: False |-- (64, 63), data: True |-- (71, 67), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 00:21:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 00:21:21]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43m (215) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.882109850000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.882109850000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.882109850000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 2 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 3 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 4 V 0.00000000000000 0.00000000000000 0.00000000000000 50.941 5 S 0.21051849526500 0.21051849526500 0.21051849526500 32.065 6 S 0.21051849526500 0.78948150473500 0.78948150473500 32.065 7 S 0.78948150473500 0.21051849526500 0.78948150473500 32.065 8 S 0.78948150473500 0.78948150473500 0.21051849526500 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.764219700000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.764219700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.764219700000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.25000000000000 6.941 > 1 2 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 1 3 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 1 4 Li 0.50000000000000 0.50000000000000 0.25000000000000 6.941 > 1 5 Li 0.00000000000000 0.00000000000000 0.75000000000000 6.941 > 1 6 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 1 7 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 1 8 Li 0.50000000000000 0.50000000000000 0.75000000000000 6.941 > 1 9 Li 0.00000000000000 0.25000000000000 0.00000000000000 6.941 > 9 10 Li 0.50000000000000 0.25000000000000 0.00000000000000 6.941 > 9 11 Li 0.00000000000000 0.75000000000000 0.00000000000000 6.941 > 9 12 Li 0.50000000000000 0.75000000000000 0.00000000000000 6.941 > 9 13 Li 0.00000000000000 0.25000000000000 0.50000000000000 6.941 > 9 14 Li 0.50000000000000 0.25000000000000 0.50000000000000 6.941 > 9 15 Li 0.00000000000000 0.75000000000000 0.50000000000000 6.941 > 9 16 Li 0.50000000000000 0.75000000000000 0.50000000000000 6.941 > 9 17 Li 0.25000000000000 0.00000000000000 0.00000000000000 6.941 > 17 18 Li 0.75000000000000 0.00000000000000 0.00000000000000 6.941 > 17 19 Li 0.25000000000000 0.50000000000000 0.00000000000000 6.941 > 17 20 Li 0.75000000000000 0.50000000000000 0.00000000000000 6.941 > 17 21 Li 0.25000000000000 0.00000000000000 0.50000000000000 6.941 > 17 22 Li 0.75000000000000 0.00000000000000 0.50000000000000 6.941 > 17 23 Li 0.25000000000000 0.50000000000000 0.50000000000000 6.941 > 17 24 Li 0.75000000000000 0.50000000000000 0.50000000000000 6.941 > 17 25 V 0.00000000000000 0.00000000000000 0.00000000000000 50.941 > 25 26 V 0.50000000000000 0.00000000000000 0.00000000000000 50.941 > 25 27 V 0.00000000000000 0.50000000000000 0.00000000000000 50.941 > 25 28 V 0.50000000000000 0.50000000000000 0.00000000000000 50.941 > 25 29 V 0.00000000000000 0.00000000000000 0.50000000000000 50.941 > 25 30 V 0.50000000000000 0.00000000000000 0.50000000000000 50.941 > 25 31 V 0.00000000000000 0.50000000000000 0.50000000000000 50.941 > 25 32 V 0.50000000000000 0.50000000000000 0.50000000000000 50.941 > 25 33 S 0.10525924763250 0.10525924763250 0.10525924763250 32.065 > 33 34 S 0.60525924763250 0.10525924763250 0.10525924763250 32.065 > 33 35 S 0.10525924763250 0.60525924763250 0.10525924763250 32.065 > 33 36 S 0.60525924763250 0.60525924763250 0.10525924763250 32.065 > 33 37 S 0.10525924763250 0.10525924763250 0.60525924763250 32.065 > 33 38 S 0.60525924763250 0.10525924763250 0.60525924763250 32.065 > 33 39 S 0.10525924763250 0.60525924763250 0.60525924763250 32.065 > 33 40 S 0.60525924763250 0.60525924763250 0.60525924763250 32.065 > 33 41 S 0.10525924763250 0.39474075236750 0.39474075236750 32.065 > 41 42 S 0.60525924763250 0.39474075236750 0.39474075236750 32.065 > 41 43 S 0.10525924763250 0.89474075236750 0.39474075236750 32.065 > 41 44 S 0.60525924763250 0.89474075236750 0.39474075236750 32.065 > 41 45 S 0.10525924763250 0.39474075236750 0.89474075236750 32.065 > 41 46 S 0.60525924763250 0.39474075236750 0.89474075236750 32.065 > 41 47 S 0.10525924763250 0.89474075236750 0.89474075236750 32.065 > 41 48 S 0.60525924763250 0.89474075236750 0.89474075236750 32.065 > 41 49 S 0.39474075236750 0.10525924763250 0.39474075236750 32.065 > 49 50 S 0.89474075236750 0.10525924763250 0.39474075236750 32.065 > 49 51 S 0.39474075236750 0.60525924763250 0.39474075236750 32.065 > 49 52 S 0.89474075236750 0.60525924763250 0.39474075236750 32.065 > 49 53 S 0.39474075236750 0.10525924763250 0.89474075236750 32.065 > 49 54 S 0.89474075236750 0.10525924763250 0.89474075236750 32.065 > 49 55 S 0.39474075236750 0.60525924763250 0.89474075236750 32.065 > 49 56 S 0.89474075236750 0.60525924763250 0.89474075236750 32.065 > 49 57 S 0.39474075236750 0.39474075236750 0.10525924763250 32.065 > 57 58 S 0.89474075236750 0.39474075236750 0.10525924763250 32.065 > 57 59 S 0.39474075236750 0.89474075236750 0.10525924763250 32.065 > 57 60 S 0.89474075236750 0.89474075236750 0.10525924763250 32.065 > 57 61 S 0.39474075236750 0.39474075236750 0.60525924763250 32.065 > 57 62 S 0.89474075236750 0.39474075236750 0.60525924763250 32.065 > 57 63 S 0.39474075236750 0.89474075236750 0.60525924763250 32.065 > 57 64 S 0.89474075236750 0.89474075236750 0.60525924763250 32.065 > 57 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2649206 0.0000000 0.0000000 0.0000000 3.2649206 0.0000000 0.0000000 0.0000000 3.2649206 -------------------------- Born effective charges -------------------------- 1 Li 0.2486155 0.0000000 0.0000000 0.0000000 0.2486155 0.0000000 0.0000000 0.0000000 1.7362234 2 Li 0.2486155 0.0000000 0.0000000 0.0000000 1.7362234 0.0000000 0.0000000 0.0000000 0.2486155 3 Li 1.7362234 0.0000000 0.0000000 0.0000000 0.2486155 0.0000000 0.0000000 0.0000000 0.2486155 4 V 1.6423180 0.0000000 0.0000000 0.0000000 1.6423180 0.0000000 0.0000000 0.0000000 1.6423180 5 S -0.9689431 -0.4321173 -0.4321173 -0.4321173 -0.9689431 -0.4321173 -0.4321173 -0.4321173 -0.9689431 6 S -0.9689431 0.4321173 0.4321173 0.4321173 -0.9689431 -0.4321173 0.4321173 -0.4321173 -0.9689431 7 S -0.9689431 0.4321173 -0.4321173 0.4321173 -0.9689431 0.4321173 -0.4321173 0.4321173 -0.9689431 8 S -0.9689431 -0.4321173 0.4321173 -0.4321173 -0.9689431 0.4321173 0.4321173 0.4321173 -0.9689431 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] 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[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000017 (yxz) 0.00000017 (yxz) 0.00000017 (yzx) 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 2026-01-09 00:21:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 00:21:24]------------------------- 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): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43m (215) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.882109850000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.882109850000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.882109850000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 2 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 3 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 4 V 0.00000000000000 0.00000000000000 0.00000000000000 50.941 5 S 0.21051849526500 0.21051849526500 0.21051849526500 32.065 6 S 0.21051849526500 0.78948150473500 0.78948150473500 32.065 7 S 0.78948150473500 0.21051849526500 0.78948150473500 32.065 8 S 0.78948150473500 0.78948150473500 0.21051849526500 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.764219700000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.764219700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.764219700000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.25000000000000 6.941 > 1 2 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 1 3 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 1 4 Li 0.50000000000000 0.50000000000000 0.25000000000000 6.941 > 1 5 Li 0.00000000000000 0.00000000000000 0.75000000000000 6.941 > 1 6 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 1 7 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 1 8 Li 0.50000000000000 0.50000000000000 0.75000000000000 6.941 > 1 9 Li 0.00000000000000 0.25000000000000 0.00000000000000 6.941 > 9 10 Li 0.50000000000000 0.25000000000000 0.00000000000000 6.941 > 9 11 Li 0.00000000000000 0.75000000000000 0.00000000000000 6.941 > 9 12 Li 0.50000000000000 0.75000000000000 0.00000000000000 6.941 > 9 13 Li 0.00000000000000 0.25000000000000 0.50000000000000 6.941 > 9 14 Li 0.50000000000000 0.25000000000000 0.50000000000000 6.941 > 9 15 Li 0.00000000000000 0.75000000000000 0.50000000000000 6.941 > 9 16 Li 0.50000000000000 0.75000000000000 0.50000000000000 6.941 > 9 17 Li 0.25000000000000 0.00000000000000 0.00000000000000 6.941 > 17 18 Li 0.75000000000000 0.00000000000000 0.00000000000000 6.941 > 17 19 Li 0.25000000000000 0.50000000000000 0.00000000000000 6.941 > 17 20 Li 0.75000000000000 0.50000000000000 0.00000000000000 6.941 > 17 21 Li 0.25000000000000 0.00000000000000 0.50000000000000 6.941 > 17 22 Li 0.75000000000000 0.00000000000000 0.50000000000000 6.941 > 17 23 Li 0.25000000000000 0.50000000000000 0.50000000000000 6.941 > 17 24 Li 0.75000000000000 0.50000000000000 0.50000000000000 6.941 > 17 25 V 0.00000000000000 0.00000000000000 0.00000000000000 50.941 > 25 26 V 0.50000000000000 0.00000000000000 0.00000000000000 50.941 > 25 27 V 0.00000000000000 0.50000000000000 0.00000000000000 50.941 > 25 28 V 0.50000000000000 0.50000000000000 0.00000000000000 50.941 > 25 29 V 0.00000000000000 0.00000000000000 0.50000000000000 50.941 > 25 30 V 0.50000000000000 0.00000000000000 0.50000000000000 50.941 > 25 31 V 0.00000000000000 0.50000000000000 0.50000000000000 50.941 > 25 32 V 0.50000000000000 0.50000000000000 0.50000000000000 50.941 > 25 33 S 0.10525924763250 0.10525924763250 0.10525924763250 32.065 > 33 34 S 0.60525924763250 0.10525924763250 0.10525924763250 32.065 > 33 35 S 0.10525924763250 0.60525924763250 0.10525924763250 32.065 > 33 36 S 0.60525924763250 0.60525924763250 0.10525924763250 32.065 > 33 37 S 0.10525924763250 0.10525924763250 0.60525924763250 32.065 > 33 38 S 0.60525924763250 0.10525924763250 0.60525924763250 32.065 > 33 39 S 0.10525924763250 0.60525924763250 0.60525924763250 32.065 > 33 40 S 0.60525924763250 0.60525924763250 0.60525924763250 32.065 > 33 41 S 0.10525924763250 0.39474075236750 0.39474075236750 32.065 > 41 42 S 0.60525924763250 0.39474075236750 0.39474075236750 32.065 > 41 43 S 0.10525924763250 0.89474075236750 0.39474075236750 32.065 > 41 44 S 0.60525924763250 0.89474075236750 0.39474075236750 32.065 > 41 45 S 0.10525924763250 0.39474075236750 0.89474075236750 32.065 > 41 46 S 0.60525924763250 0.39474075236750 0.89474075236750 32.065 > 41 47 S 0.10525924763250 0.89474075236750 0.89474075236750 32.065 > 41 48 S 0.60525924763250 0.89474075236750 0.89474075236750 32.065 > 41 49 S 0.39474075236750 0.10525924763250 0.39474075236750 32.065 > 49 50 S 0.89474075236750 0.10525924763250 0.39474075236750 32.065 > 49 51 S 0.39474075236750 0.60525924763250 0.39474075236750 32.065 > 49 52 S 0.89474075236750 0.60525924763250 0.39474075236750 32.065 > 49 53 S 0.39474075236750 0.10525924763250 0.89474075236750 32.065 > 49 54 S 0.89474075236750 0.10525924763250 0.89474075236750 32.065 > 49 55 S 0.39474075236750 0.60525924763250 0.89474075236750 32.065 > 49 56 S 0.89474075236750 0.60525924763250 0.89474075236750 32.065 > 49 57 S 0.39474075236750 0.39474075236750 0.10525924763250 32.065 > 57 58 S 0.89474075236750 0.39474075236750 0.10525924763250 32.065 > 57 59 S 0.39474075236750 0.89474075236750 0.10525924763250 32.065 > 57 60 S 0.89474075236750 0.89474075236750 0.10525924763250 32.065 > 57 61 S 0.39474075236750 0.39474075236750 0.60525924763250 32.065 > 57 62 S 0.89474075236750 0.39474075236750 0.60525924763250 32.065 > 57 63 S 0.39474075236750 0.89474075236750 0.60525924763250 32.065 > 57 64 S 0.89474075236750 0.89474075236750 0.60525924763250 32.065 > 57 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.2649206 0.0000000 0.0000000 0.0000000 3.2649206 0.0000000 0.0000000 0.0000000 3.2649206 -------------------------- Born effective charges -------------------------- 1 Li 0.2486155 0.0000000 0.0000000 0.0000000 0.2486155 0.0000000 0.0000000 0.0000000 1.7362234 2 Li 0.2486155 0.0000000 0.0000000 0.0000000 1.7362234 0.0000000 0.0000000 0.0000000 0.2486155 3 Li 1.7362234 0.0000000 0.0000000 0.0000000 0.2486155 0.0000000 0.0000000 0.0000000 0.2486155 4 V 1.6423180 0.0000000 0.0000000 0.0000000 1.6423180 0.0000000 0.0000000 0.0000000 1.6423180 5 S -0.9689431 -0.4321173 -0.4321173 -0.4321173 -0.9689431 -0.4321173 -0.4321173 -0.4321173 -0.9689431 6 S -0.9689431 0.4321173 0.4321173 0.4321173 -0.9689431 -0.4321173 0.4321173 -0.4321173 -0.9689431 7 S -0.9689431 0.4321173 -0.4321173 0.4321173 -0.9689431 0.4321173 -0.4321173 0.4321173 -0.9689431 8 S -0.9689431 -0.4321173 0.4321173 -0.4321173 -0.9689431 0.4321173 0.4321173 0.4321173 -0.9689431 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000017 (yxz) 0.00000017 (yxz) 0.00000017 (yzx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 9 ] 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: 0.71, Number of G-points: 305, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/35) ======================= 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 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 35 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 2.269 ( 0.000 0.000 0.000) 0.000 2.269 ( -0.000 -0.000 0.000) 0.000 2.269 ( 0.000 -0.000 0.000) 0.000 6.292 ( -0.000 0.000 0.000) 0.000 6.292 ( 0.000 -0.000 0.000) 0.000 6.292 ( -0.000 0.000 0.000) 0.000 6.426 ( -0.000 -0.000 0.000) 0.000 6.426 ( 0.000 0.000 0.000) 0.000 8.084 ( 0.000 -0.000 0.000) 0.000 8.084 ( -0.000 -0.000 0.000) 0.000 8.084 ( -0.000 -0.000 0.000) 0.000 8.832 ( -0.000 -0.000 0.000) 0.000 8.832 ( 0.000 0.000 0.000) 0.000 8.832 ( 0.000 0.000 0.000) 0.000 12.425 ( 0.000 -0.000 0.000) 0.000 12.452 ( -0.000 -0.000 0.000) 0.000 12.452 ( -0.000 0.000 0.000) 0.000 12.452 ( 0.000 0.000 0.000) 0.000 15.791 ( -0.000 0.000 0.000) 0.000 15.791 ( 0.000 0.000 0.000) 0.000 15.791 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/35) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.247 ( 12.855 0.000 0.000) 12.855 0.247 ( 12.855 0.000 0.000) 12.855 0.836 ( 42.998 0.000 0.000) 42.998 2.248 ( -2.090 0.000 0.000) 2.090 2.248 ( -2.090 0.000 0.000) 2.090 2.303 ( 3.439 0.000 0.000) 3.439 6.300 ( 0.232 0.000 0.000) 0.232 6.308 ( 1.696 0.000 0.000) 1.696 6.308 ( 1.696 0.000 0.000) 1.696 6.376 ( -5.007 0.000 0.000) 5.007 6.420 ( -0.629 0.000 0.000) 0.629 8.063 ( -2.138 0.000 0.000) 2.138 8.063 ( -2.138 0.000 0.000) 2.138 8.110 ( 1.747 0.000 0.000) 1.747 8.834 ( 0.158 0.000 0.000) 0.158 8.865 ( 3.297 0.000 0.000) 3.297 8.865 ( 3.297 0.000 0.000) 3.297 12.423 ( -0.233 0.000 0.000) 0.233 12.447 ( -0.453 0.000 0.000) 0.453 12.447 ( -0.453 0.000 0.000) 0.453 13.980 ( -0.230 0.000 0.000) 0.230 15.780 ( -1.107 0.000 0.000) 1.107 15.780 ( -1.107 0.000 0.000) 1.107 15.904 ( -0.952 0.000 0.000) 0.952 ======================= Grid point 2 (3/35) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.480 ( 11.582 0.000 0.000) 11.582 0.480 ( 11.582 0.000 0.000) 11.582 1.599 ( 37.033 0.000 0.000) 37.033 2.193 ( -3.623 0.000 0.000) 3.623 2.193 ( -3.623 0.000 0.000) 3.623 2.387 ( 5.135 0.000 0.000) 5.135 6.232 ( -8.436 0.000 0.000) 8.436 6.320 ( 0.438 0.000 0.000) 0.438 6.351 ( 2.661 0.000 0.000) 2.661 6.351 ( 2.661 0.000 0.000) 2.661 6.404 ( -0.985 0.000 0.000) 0.985 8.012 ( -2.963 0.000 0.000) 2.963 8.012 ( -2.963 0.000 0.000) 2.963 8.153 ( 2.552 0.000 0.000) 2.552 8.838 ( 0.242 0.000 0.000) 0.242 8.944 ( 4.718 0.000 0.000) 4.718 8.944 ( 4.718 0.000 0.000) 4.718 12.417 ( -0.349 0.000 0.000) 0.349 12.436 ( -0.734 0.000 0.000) 0.734 12.436 ( -0.734 0.000 0.000) 0.734 13.974 ( -0.370 0.000 0.000) 0.370 15.753 ( -1.700 0.000 0.000) 1.700 15.753 ( -1.700 0.000 0.000) 1.700 15.880 ( -1.464 0.000 0.000) 1.464 ======================= Grid point 3 (4/35) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( 8.654 0.000 0.000) 8.654 0.674 ( 8.654 0.000 0.000) 8.654 2.120 ( -3.766 0.000 0.000) 3.766 2.120 ( -3.766 0.000 0.000) 3.766 2.205 ( 26.215 0.000 0.000) 26.215 2.481 ( 4.399 0.000 0.000) 4.399 6.062 ( -8.707 0.000 0.000) 8.707 6.332 ( 0.635 0.000 0.000) 0.635 6.385 ( -0.890 0.000 0.000) 0.890 6.401 ( 2.414 0.000 0.000) 2.414 6.401 ( 2.414 0.000 0.000) 2.414 7.959 ( -2.431 0.000 0.000) 2.431 7.959 ( -2.431 0.000 0.000) 2.431 8.199 ( 2.151 0.000 0.000) 2.151 8.842 ( 0.213 0.000 0.000) 0.213 9.029 ( 3.947 0.000 0.000) 3.947 9.029 ( 3.947 0.000 0.000) 3.947 12.411 ( -0.299 0.000 0.000) 0.299 12.422 ( -0.689 0.000 0.000) 0.689 12.422 ( -0.689 0.000 0.000) 0.689 13.967 ( -0.343 0.000 0.000) 0.343 15.721 ( -1.499 0.000 0.000) 1.499 15.721 ( -1.499 0.000 0.000) 1.499 15.853 ( -1.293 0.000 0.000) 1.293 ======================= Grid point 4 (5/35) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( 3.348 0.000 0.000) 3.348 0.791 ( 3.348 0.000 0.000) 3.348 2.065 ( -1.700 0.000 0.000) 1.700 2.065 ( -1.700 0.000 0.000) 1.700 2.541 ( 1.710 0.000 0.000) 1.710 2.553 ( 9.760 0.000 0.000) 9.760 5.936 ( -3.841 0.000 0.000) 3.841 6.341 ( 0.254 0.000 0.000) 0.254 6.373 ( -0.358 0.000 0.000) 0.358 6.435 ( 0.975 0.000 0.000) 0.975 6.435 ( 0.975 0.000 0.000) 0.975 7.927 ( -0.935 0.000 0.000) 0.935 7.927 ( -0.935 0.000 0.000) 0.935 8.228 ( 0.830 0.000 0.000) 0.830 8.845 ( 0.084 0.000 0.000) 0.084 9.083 ( 1.525 0.000 0.000) 1.525 9.083 ( 1.525 0.000 0.000) 1.525 12.407 ( -0.116 0.000 0.000) 0.116 12.412 ( -0.284 0.000 0.000) 0.284 12.412 ( -0.284 0.000 0.000) 0.284 13.962 ( -0.140 0.000 0.000) 0.140 15.701 ( -0.593 0.000 0.000) 0.593 15.701 ( -0.593 0.000 0.000) 0.593 15.835 ( -0.512 0.000 0.000) 0.512 ======================= Grid point 10 (6/35) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.377 ( 9.809 9.809 0.000) 13.873 0.815 ( 20.494 20.494 0.000) 28.982 0.919 ( 23.637 23.637 0.000) 33.428 2.208 ( -3.583 -3.583 0.000) 5.067 2.247 ( -0.613 -0.613 0.000) 0.867 2.332 ( 2.845 2.845 0.000) 4.023 6.291 ( -0.626 -0.626 0.000) 0.886 6.322 ( 1.338 1.338 0.000) 1.892 6.346 ( 2.507 2.507 0.000) 3.545 6.349 ( -3.190 -3.190 0.000) 4.511 6.393 ( -1.561 -1.561 0.000) 2.208 8.044 ( -1.838 -1.838 0.000) 2.600 8.062 ( -0.920 -0.920 0.000) 1.301 8.112 ( 0.974 0.974 0.000) 1.377 8.843 ( 0.594 0.594 0.000) 0.840 8.888 ( 2.623 2.623 0.000) 3.709 8.893 ( 2.822 2.822 0.000) 3.991 12.420 ( -0.252 -0.252 0.000) 0.356 12.443 ( -0.420 -0.420 0.000) 0.594 12.465 ( 0.705 0.705 0.000) 0.998 13.971 ( -0.453 -0.453 0.000) 0.641 15.769 ( -1.137 -1.137 0.000) 1.608 15.770 ( -1.123 -1.123 0.000) 1.588 15.882 ( -1.390 -1.390 0.000) 1.966 ======================= Grid point 11 (7/35) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.569 ( 10.211 8.094 0.000) 13.030 0.947 ( 5.904 34.907 0.000) 35.402 1.602 ( 34.079 0.935 0.000) 34.092 2.132 ( -3.661 -5.620 0.000) 6.707 2.217 ( -2.333 2.352 0.000) 3.313 2.405 ( 4.568 1.318 0.000) 4.754 6.205 ( -8.096 -2.935 0.000) 8.611 6.322 ( 0.504 0.645 0.000) 0.818 6.346 ( 0.416 -1.661 0.000) 1.712 6.380 ( 1.063 -0.316 0.000) 1.109 6.401 ( 2.791 3.610 0.000) 4.563 8.001 ( -2.531 -1.120 0.000) 2.768 8.025 ( -2.557 1.054 0.000) 2.765 8.150 ( 2.535 -0.165 0.000) 2.541 8.852 ( 0.358 1.297 0.000) 1.345 8.957 ( 4.291 1.384 0.000) 4.509 8.962 ( 4.136 1.781 0.000) 4.503 12.414 ( -0.405 -0.275 0.000) 0.489 12.432 ( -0.694 -0.348 0.000) 0.776 12.466 ( -0.418 2.428 0.000) 2.464 13.966 ( -0.137 -0.541 0.000) 0.558 15.740 ( -1.831 -1.305 0.000) 2.248 15.742 ( -1.726 -1.227 0.000) 2.118 15.859 ( -1.120 -1.608 0.000) 1.960 ======================= Grid point 12 (8/35) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( 8.161 7.113 0.000) 10.825 1.063 ( 5.969 31.359 0.000) 31.922 1.950 ( -0.781 -12.040 0.000) 12.065 2.142 ( -1.568 2.107 0.000) 2.626 2.285 ( 18.676 3.549 0.000) 19.010 2.493 ( 4.732 1.151 0.000) 4.870 6.039 ( -8.517 -2.425 0.000) 8.856 6.333 ( -0.093 -2.305 0.000) 2.306 6.341 ( 0.073 -0.815 0.000) 0.818 6.416 ( 2.120 0.861 0.000) 2.288 6.453 ( 2.482 4.599 0.000) 5.226 7.957 ( -1.983 -0.248 0.000) 1.998 7.977 ( -2.339 1.675 0.000) 2.877 8.197 ( 2.212 -0.245 0.000) 2.225 8.857 ( 0.258 1.536 0.000) 1.558 9.035 ( 3.632 0.586 0.000) 3.679 9.037 ( 3.537 0.800 0.000) 3.627 12.406 ( -0.392 -0.292 0.000) 0.488 12.419 ( -0.665 -0.284 0.000) 0.723 12.456 ( -0.570 2.991 0.000) 3.045 13.965 ( -0.028 -0.049 0.000) 0.056 15.707 ( -1.564 -1.518 0.000) 2.180 15.710 ( -1.550 -1.347 0.000) 2.053 15.840 ( -0.887 -0.988 0.000) 1.327 ======================= Grid point 13 (9/35) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( 3.215 6.744 0.000) 7.471 1.152 ( 2.839 30.431 0.000) 30.563 1.895 ( -2.339 -15.510 0.000) 15.686 2.101 ( -1.445 3.899 0.000) 4.158 2.515 ( 3.104 -3.009 0.000) 4.323 2.626 ( 7.711 5.843 0.000) 9.674 5.915 ( -3.777 -2.164 0.000) 4.353 6.324 ( -0.328 -4.374 0.000) 4.386 6.349 ( 0.292 1.109 0.000) 1.147 6.447 ( 0.897 0.770 0.000) 1.182 6.487 ( 0.981 4.827 0.000) 4.925 7.931 ( -0.674 0.503 0.000) 0.841 7.944 ( -1.005 1.697 0.000) 1.972 8.227 ( 0.859 -0.192 0.000) 0.880 8.861 ( 0.097 1.621 0.000) 1.624 9.084 ( 1.392 0.117 0.000) 1.397 9.086 ( 1.392 0.267 0.000) 1.418 12.401 ( -0.168 -0.284 0.000) 0.330 12.409 ( -0.279 -0.257 0.000) 0.379 12.447 ( -0.236 3.105 0.000) 3.114 13.964 ( -0.000 0.405 0.000) 0.405 15.685 ( -0.585 -1.576 0.000) 1.681 15.688 ( -0.640 -1.473 0.000) 1.606 15.828 ( -0.348 -0.475 0.000) 0.589 ======================= Grid point 20 (10/35) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.743 ( 9.648 9.648 0.000) 13.645 1.449 ( 9.531 9.531 0.000) 13.479 1.750 ( 19.700 19.700 0.000) 27.860 2.021 ( -4.044 -4.044 0.000) 5.720 2.268 ( 2.680 2.680 0.000) 3.790 2.431 ( 1.835 1.835 0.000) 2.595 6.113 ( -6.794 -6.794 0.000) 9.608 6.290 ( -2.833 -2.833 0.000) 4.006 6.345 ( 1.379 1.379 0.000) 1.950 6.398 ( 1.686 1.686 0.000) 2.385 6.480 ( 4.216 4.216 0.000) 5.962 7.975 ( -1.404 -1.404 0.000) 1.985 8.035 ( -0.383 -0.383 0.000) 0.542 8.158 ( 1.268 1.268 0.000) 1.793 8.877 ( 1.161 1.161 0.000) 1.642 8.997 ( 2.753 2.753 0.000) 3.893 9.006 ( 2.736 2.736 0.000) 3.870 12.407 ( -0.404 -0.404 0.000) 0.572 12.423 ( -0.599 -0.599 0.000) 0.847 12.503 ( 1.247 1.247 0.000) 1.764 13.962 ( 0.213 0.213 0.000) 0.302 15.707 ( -2.124 -2.124 0.000) 3.004 15.708 ( -2.093 -2.093 0.000) 2.960 15.837 ( -0.691 -0.691 0.000) 0.977 ======================= Grid point 21 (11/35) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( 8.095 10.135 0.000) 12.971 1.493 ( 0.140 -0.018 0.000) 0.141 1.849 ( -5.229 12.327 0.000) 13.390 2.193 ( 8.356 3.263 0.000) 8.970 2.342 ( 7.262 3.895 0.000) 8.241 2.515 ( 9.208 1.022 0.000) 9.265 5.967 ( -7.815 -5.269 0.000) 9.426 6.249 ( -1.567 -4.526 0.000) 4.790 6.370 ( 1.102 2.157 0.000) 2.422 6.433 ( 1.788 0.896 0.000) 2.000 6.550 ( 3.089 5.221 0.000) 6.066 7.954 ( -0.766 0.065 0.000) 0.769 8.013 ( -1.654 1.801 0.000) 2.445 8.192 ( 1.916 -0.204 0.000) 1.927 8.893 ( 0.628 2.050 0.000) 2.144 9.051 ( 2.641 1.090 0.000) 2.857 9.057 ( 2.449 1.244 0.000) 2.747 12.400 ( -0.369 -0.377 0.000) 0.528 12.411 ( -0.602 -0.506 0.000) 0.787 12.514 ( 0.123 2.789 0.000) 2.791 13.972 ( 0.698 0.949 0.000) 1.178 15.668 ( -1.804 -2.464 0.000) 3.054 15.670 ( -1.813 -2.617 0.000) 3.184 15.829 ( -0.186 -0.021 0.000) 0.187 ======================= Grid point 22 (12/35) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( 2.990 10.131 0.000) 10.563 1.508 ( 1.303 -17.418 0.000) 17.466 1.754 ( -3.713 22.080 0.000) 22.390 2.231 ( -0.064 11.084 0.000) 11.084 2.433 ( 1.884 -5.582 0.000) 5.891 2.726 ( 7.868 4.539 0.000) 9.083 5.852 ( -3.558 -4.602 0.000) 5.817 6.229 ( -0.527 -5.161 0.000) 5.188 6.384 ( 0.400 2.467 0.000) 2.499 6.458 ( 0.763 0.481 0.000) 0.902 6.591 ( 1.127 5.629 0.000) 5.741 7.948 ( 0.078 1.383 0.000) 1.386 7.984 ( -1.107 2.328 0.000) 2.577 8.219 ( 0.823 -0.658 0.000) 1.054 8.901 ( 0.200 2.456 0.000) 2.464 9.087 ( 1.026 0.204 0.000) 1.047 9.092 ( 1.007 0.306 0.000) 1.053 12.395 ( -0.147 -0.344 0.000) 0.374 12.402 ( -0.264 -0.460 0.000) 0.530 12.514 ( -0.080 3.448 0.000) 3.448 13.983 ( 0.361 1.678 0.000) 1.716 15.644 ( -0.668 -2.849 0.000) 2.926 15.645 ( -0.733 -2.751 0.000) 2.847 15.828 ( -0.041 0.503 0.000) 0.505 ======================= Grid point 30 (13/35) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( 9.754 9.754 0.000) 13.795 1.281 ( -13.485 -13.485 0.000) 19.071 2.066 ( 2.562 2.562 0.000) 3.623 2.262 ( 3.048 3.048 0.000) 4.311 2.525 ( 9.877 9.877 0.000) 13.968 2.541 ( 7.791 7.791 0.000) 11.018 5.849 ( -6.629 -6.629 0.000) 9.375 6.179 ( -2.717 -2.717 0.000) 3.842 6.410 ( 1.794 1.794 0.000) 2.537 6.450 ( 0.927 0.927 0.000) 1.312 6.636 ( 3.668 3.668 0.000) 5.187 7.962 ( 0.849 0.849 0.000) 1.201 8.034 ( 0.239 0.239 0.000) 0.339 8.193 ( 0.349 0.349 0.000) 0.494 8.928 ( 1.475 1.475 0.000) 2.086 9.074 ( 1.198 1.198 0.000) 1.694 9.081 ( 1.111 1.111 0.000) 1.571 12.393 ( -0.339 -0.339 0.000) 0.479 12.401 ( -0.525 -0.525 0.000) 0.743 12.553 ( 1.253 1.253 0.000) 1.773 13.999 ( 1.689 1.689 0.000) 2.389 15.621 ( -2.207 -2.207 0.000) 3.121 15.622 ( -2.275 -2.275 0.000) 3.218 15.835 ( 0.449 0.449 0.000) 0.634 ======================= Grid point 31 (14/35) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( -6.202 -17.993 0.000) 19.031 1.270 ( 4.868 7.892 0.000) 9.273 2.045 ( -2.025 7.965 0.000) 8.218 2.298 ( 0.924 -7.610 0.000) 7.665 2.553 ( 0.616 19.245 0.000) 19.255 2.796 ( 8.218 2.872 0.000) 8.705 5.748 ( -3.188 -5.887 0.000) 6.695 6.146 ( -0.856 -3.397 0.000) 3.503 6.432 ( 0.541 2.289 0.000) 2.352 6.465 ( 0.528 0.267 0.000) 0.591 6.684 ( 1.270 3.908 0.000) 4.109 7.983 ( 1.158 2.261 0.000) 2.540 8.024 ( -0.921 1.771 0.000) 1.996 8.201 ( 0.343 -1.254 0.000) 1.300 8.947 ( 0.499 2.186 0.000) 2.242 9.091 ( 0.542 0.211 0.000) 0.582 9.096 ( 0.438 0.124 0.000) 0.455 12.388 ( -0.130 -0.326 0.000) 0.351 12.393 ( -0.240 -0.470 0.000) 0.528 12.566 ( 0.271 1.943 0.000) 1.962 14.025 ( 0.857 2.540 0.000) 2.681 15.589 ( -0.953 -2.546 0.000) 2.718 15.593 ( -0.797 -2.618 0.000) 2.736 15.842 ( 0.223 0.856 0.000) 0.884 ======================= Grid point 40 (15/35) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( -11.245 -11.245 0.000) 15.903 1.439 ( 6.262 6.262 0.000) 8.855 2.123 ( 0.693 0.693 0.000) 0.981 2.171 ( -3.738 -3.738 0.000) 5.287 2.833 ( 4.792 4.792 0.000) 6.777 2.835 ( 4.627 4.627 0.000) 6.544 5.657 ( -2.920 -2.920 0.000) 4.130 6.104 ( -1.094 -1.094 0.000) 1.547 6.463 ( 0.812 0.812 0.000) 1.149 6.469 ( 0.174 0.174 0.000) 0.247 6.733 ( 1.321 1.321 0.000) 1.869 8.026 ( 1.861 1.861 0.000) 2.632 8.044 ( 0.206 0.206 0.000) 0.292 8.177 ( -0.927 -0.927 0.000) 1.311 8.977 ( 0.896 0.896 0.000) 1.267 9.095 ( 0.121 0.121 0.000) 0.171 9.096 ( -0.040 -0.040 0.000) 0.056 12.384 ( -0.138 -0.138 0.000) 0.195 12.387 ( -0.206 -0.206 0.000) 0.291 12.588 ( 0.524 0.524 0.000) 0.741 14.065 ( 1.275 1.275 0.000) 1.802 15.555 ( -1.024 -1.024 0.000) 1.448 15.555 ( -1.047 -1.047 0.000) 1.480 15.855 ( 0.383 0.383 0.000) 0.542 ======================= Grid point 91 (16/35) ======================= q-point: ( 0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( 14.291 14.291 14.291) 24.753 0.853 ( 14.291 14.291 14.291) 24.753 1.009 ( 17.162 17.162 17.162) 29.725 2.149 ( -4.135 -4.135 -4.135) 7.162 2.309 ( 1.060 1.060 1.060) 1.837 2.309 ( 1.060 1.060 1.060) 1.837 6.302 ( -0.878 -0.878 -0.878) 1.521 6.302 ( -0.878 -0.878 -0.878) 1.521 6.353 ( -1.044 -1.044 -1.044) 1.809 6.353 ( -1.044 -1.044 -1.044) 1.809 6.380 ( 2.595 2.595 2.595) 4.495 8.046 ( -0.974 -0.974 -0.974) 1.687 8.046 ( -0.974 -0.974 -0.974) 1.687 8.115 ( 0.752 0.752 0.752) 1.302 8.852 ( 0.676 0.676 0.676) 1.171 8.913 ( 2.363 2.363 2.363) 4.094 8.913 ( 2.363 2.363 2.363) 4.094 12.418 ( -0.238 -0.238 -0.238) 0.412 12.461 ( 0.324 0.324 0.324) 0.561 12.461 ( 0.324 0.324 0.324) 0.561 13.964 ( -0.446 -0.446 -0.446) 0.773 15.761 ( -1.010 -1.010 -1.010) 1.750 15.761 ( -1.010 -1.010 -1.010) 1.750 15.861 ( -1.587 -1.587 -1.587) 2.749 ======================= Grid point 92 (17/35) ======================= q-point: ( 0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( 6.136 17.423 17.423) 25.392 1.025 ( 5.806 19.123 19.123) 27.661 1.614 ( 31.805 1.710 1.710) 31.897 2.062 ( -4.977 -5.542 -5.542) 9.284 2.265 ( -1.290 3.170 3.170) 4.665 2.397 ( 4.768 -0.489 -0.489) 4.818 6.187 ( -8.378 -2.049 -2.049) 8.865 6.304 ( -0.575 -3.976 -3.976) 5.652 6.341 ( 0.522 1.699 1.699) 2.459 6.387 ( 2.805 0.828 0.828) 3.040 6.431 ( 2.684 2.991 2.991) 5.010 8.008 ( -2.280 -0.092 -0.092) 2.284 8.021 ( -1.989 0.224 0.224) 2.014 8.148 ( 2.446 -0.002 -0.002) 2.446 8.863 ( 0.476 1.057 1.057) 1.569 8.972 ( 3.722 1.429 1.429) 4.235 8.975 ( 3.757 1.473 1.473) 4.296 12.412 ( -0.423 -0.227 -0.227) 0.531 12.449 ( -0.716 0.726 0.726) 1.252 12.470 ( -0.015 1.044 1.044) 1.477 13.960 ( 0.055 -0.383 -0.383) 0.544 15.728 ( -2.197 -1.040 -1.040) 2.644 15.737 ( -1.444 -0.841 -0.841) 1.871 15.837 ( -0.933 -1.833 -1.833) 2.755 ======================= Grid point 93 (18/35) ======================= q-point: ( 0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( 6.071 15.584 15.584) 22.859 1.136 ( 5.728 17.737 17.737) 25.730 1.967 ( -4.860 -6.758 -6.758) 10.722 1.977 ( 3.908 -3.289 -3.289) 6.075 2.389 ( 16.378 5.738 5.738) 18.278 2.480 ( 3.803 -0.835 -0.835) 3.983 6.021 ( -8.481 -2.028 -2.028) 8.953 6.290 ( -0.806 -4.403 -4.403) 6.279 6.354 ( 0.724 1.761 1.761) 2.594 6.443 ( 2.759 1.728 1.728) 3.686 6.478 ( 2.128 3.078 3.078) 4.846 7.967 ( -1.909 0.479 0.479) 2.026 7.982 ( -1.899 1.079 1.079) 2.436 8.195 ( 2.241 -0.159 -0.159) 2.252 8.870 ( 0.313 1.284 1.284) 1.843 9.041 ( 3.260 0.555 0.555) 3.354 9.044 ( 3.208 0.667 0.667) 3.344 12.403 ( -0.444 -0.233 -0.233) 0.553 12.436 ( -0.661 0.755 0.755) 1.256 12.465 ( -0.388 1.675 1.675) 2.401 13.964 ( 0.261 0.065 0.065) 0.277 15.687 ( -1.955 -1.514 -1.514) 2.899 15.711 ( -1.268 -0.604 -0.604) 1.529 15.823 ( -0.607 -1.435 -1.435) 2.118 ======================= Grid point 94 (19/35) ======================= q-point: ( 0.44 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( 2.754 14.862 14.862) 21.198 1.222 ( 2.750 17.261 17.261) 24.565 1.894 ( -2.273 -7.726 -7.726) 11.160 1.962 ( -1.707 -4.036 -4.036) 5.958 2.532 ( 1.456 -1.153 -1.153) 2.186 2.664 ( 8.688 4.771 4.771) 11.000 5.898 ( -3.749 -1.920 -1.920) 4.629 6.278 ( -0.343 -4.483 -4.483) 6.349 6.364 ( 0.302 1.761 1.761) 2.508 6.481 ( 1.114 2.082 2.082) 3.148 6.507 ( 0.826 3.025 3.025) 4.357 7.941 ( -0.740 0.825 0.825) 1.382 7.956 ( -0.758 1.466 1.466) 2.207 8.226 ( 0.878 -0.142 -0.142) 0.901 8.874 ( 0.114 1.375 1.375) 1.948 9.085 ( 1.276 0.072 0.072) 1.280 9.087 ( 1.249 0.178 0.178) 1.275 12.397 ( -0.199 -0.242 -0.242) 0.396 12.427 ( -0.270 0.781 0.781) 1.137 12.459 ( -0.185 1.884 1.884) 2.670 13.968 ( 0.134 0.493 0.493) 0.710 15.660 ( -0.764 -1.847 -1.847) 2.722 15.693 ( -0.500 -0.446 -0.446) 0.805 15.814 ( -0.234 -1.070 -1.070) 1.532 ======================= Grid point 101 (20/35) ======================= q-point: ( 0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( 6.292 6.292 27.706) 29.100 1.464 ( 9.446 9.446 1.521) 13.444 1.768 ( 18.477 18.477 2.388) 26.240 1.953 ( -5.040 -5.040 -6.184) 9.436 2.314 ( 2.636 2.636 3.927) 5.414 2.409 ( 2.309 2.309 -1.901) 3.778 6.107 ( -6.804 -6.804 -0.664) 9.645 6.232 ( -2.834 -2.834 -5.771) 7.026 6.376 ( 1.650 1.650 3.049) 3.840 6.418 ( 2.372 2.372 1.725) 3.772 6.497 ( 3.643 3.643 1.724) 5.433 7.990 ( -1.208 -1.208 1.394) 2.205 8.030 ( -0.087 -0.087 -0.521) 0.535 8.159 ( 1.291 1.291 0.151) 1.833 8.884 ( 1.076 1.076 0.776) 1.708 9.008 ( 2.395 2.395 1.135) 3.573 9.014 ( 2.473 2.473 0.844) 3.598 12.406 ( -0.405 -0.405 -0.181) 0.601 12.447 ( -0.524 -0.524 2.175) 2.298 12.499 ( 1.274 1.274 -0.391) 1.843 13.960 ( 0.406 0.406 -0.101) 0.583 15.703 ( -1.992 -1.992 -0.576) 2.876 15.706 ( -1.969 -1.969 -0.214) 2.793 15.811 ( -0.751 -0.751 -2.452) 2.672 ======================= Grid point 102 (21/35) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( 5.993 6.982 24.024) 25.726 1.512 ( 0.303 0.233 1.976) 2.012 1.832 ( -5.095 6.233 -2.711) 8.494 2.059 ( 4.293 7.954 -7.836) 11.962 2.431 ( 5.804 0.697 4.030) 7.100 2.516 ( 13.118 3.991 1.413) 13.784 5.957 ( -7.984 -4.870 -1.073) 9.413 6.195 ( -1.346 -4.934 -5.372) 7.417 6.400 ( 0.961 2.827 3.016) 4.244 6.466 ( 2.442 1.004 3.236) 4.176 6.560 ( 2.864 4.867 0.971) 5.730 7.970 ( -0.800 0.223 1.604) 1.806 8.015 ( -1.198 1.851 0.303) 2.225 8.192 ( 1.900 -0.080 0.057) 1.903 8.901 ( 0.648 1.785 0.767) 2.048 9.055 ( 2.282 0.929 0.377) 2.492 9.061 ( 2.206 1.052 0.324) 2.465 12.398 ( -0.429 -0.375 -0.172) 0.595 12.436 ( -0.542 -0.360 2.273) 2.364 12.513 ( 0.276 2.588 -0.112) 2.605 13.974 ( 0.936 1.090 0.300) 1.467 15.654 ( -2.459 -1.882 -0.923) 3.231 15.679 ( -1.199 -2.729 0.304) 2.996 15.804 ( -0.102 -0.292 -2.479) 2.498 ======================= Grid point 103 (22/35) ======================= q-point: ( 0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( 1.861 5.105 20.907) 21.601 1.538 ( 2.400 -14.034 3.594) 14.685 1.739 ( -4.042 15.292 -2.234) 15.974 2.070 ( -0.561 11.072 -10.817) 15.489 2.485 ( 1.271 -1.722 1.793) 2.792 2.764 ( 8.163 4.962 3.904) 10.320 5.840 ( -3.598 -4.260 -1.268) 5.719 6.178 ( -0.463 -5.528 -5.128) 7.554 6.412 ( 0.334 3.071 2.845) 4.200 6.500 ( 0.974 0.539 4.070) 4.219 6.599 ( 1.089 5.470 0.713) 5.623 7.962 ( -0.128 1.521 1.363) 2.046 7.994 ( -0.751 2.315 1.156) 2.694 8.220 ( 0.825 -0.550 0.018) 0.991 8.909 ( 0.214 2.148 0.819) 2.309 9.086 ( 0.909 0.064 -0.111) 0.918 9.091 ( 0.886 0.171 -0.051) 0.904 12.391 ( -0.192 -0.351 -0.183) 0.440 12.428 ( -0.223 -0.267 2.289) 2.315 12.514 ( -0.018 3.198 0.134) 3.201 13.989 ( 0.477 1.769 0.661) 1.948 15.620 ( -0.978 -2.300 -1.433) 2.881 15.662 ( -0.462 -2.787 0.709) 2.912 15.804 ( -0.002 0.109 -2.375) 2.378 ======================= Grid point 111 (23/35) ======================= q-point: ( 0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.303 ( -13.275 -13.275 2.195) 18.901 1.351 ( 7.920 7.920 20.176) 23.076 1.946 ( 1.740 1.740 -11.309) 11.573 2.193 ( 1.305 1.305 -4.558) 4.917 2.581 ( 9.829 9.829 4.736) 14.685 2.587 ( 9.083 9.083 3.624) 13.347 5.843 ( -6.621 -6.621 -0.648) 9.386 6.121 ( -2.712 -2.712 -5.809) 6.961 6.448 ( 1.958 1.958 3.866) 4.755 6.486 ( 1.173 1.173 3.563) 3.931 6.643 ( 3.647 3.647 0.614) 5.194 7.980 ( 0.817 0.817 1.797) 2.137 8.039 ( 0.497 0.497 0.579) 0.910 8.195 ( 0.406 0.406 0.234) 0.620 8.932 ( 1.374 1.374 0.418) 1.988 9.073 ( 0.957 0.957 -0.039) 1.354 9.080 ( 0.913 0.913 -0.082) 1.294 12.390 ( -0.393 -0.393 -0.159) 0.578 12.428 ( -0.430 -0.430 2.505) 2.578 12.550 ( 1.299 1.299 -0.244) 1.854 14.003 ( 1.843 1.843 0.575) 2.669 15.619 ( -2.205 -2.205 -0.233) 3.127 15.622 ( -2.219 -2.219 0.115) 3.141 15.807 ( 0.393 0.393 -2.842) 2.896 ======================= Grid point 112 (24/35) ======================= q-point: ( 0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.104 ( -6.147 -19.893 2.894) 21.022 1.487 ( 4.956 8.623 18.469) 20.977 1.931 ( -1.947 5.258 -11.618) 12.900 2.183 ( -0.609 -3.700 -7.211) 8.128 2.623 ( 1.092 16.304 4.867) 17.050 2.842 ( 8.098 3.231 4.185) 9.671 5.741 ( -3.223 -5.757 -0.728) 6.638 6.089 ( -0.815 -3.550 -5.721) 6.782 6.469 ( 0.434 2.701 3.762) 4.651 6.507 ( 0.761 0.251 4.176) 4.253 6.691 ( 1.300 3.976 0.647) 4.233 7.999 ( 0.955 2.284 1.574) 2.933 8.035 ( -0.617 1.831 1.182) 2.265 8.204 ( 0.351 -1.116 0.276) 1.202 8.950 ( 0.491 2.014 0.334) 2.100 9.087 ( 0.427 0.036 -0.431) 0.608 9.092 ( 0.348 -0.055 -0.377) 0.516 12.384 ( -0.175 -0.363 -0.173) 0.439 12.422 ( -0.185 -0.375 2.579) 2.613 12.564 ( 0.312 1.938 -0.131) 1.967 14.032 ( 0.937 2.621 0.818) 2.901 15.579 ( -1.223 -1.834 -0.623) 2.291 15.601 ( -0.550 -3.222 0.507) 3.308 15.814 ( 0.211 0.727 -2.923) 3.019 ======================= Grid point 121 (25/35) ======================= q-point: ( 0.44 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( -10.717 -10.717 3.653) 15.590 1.658 ( 7.441 7.441 18.352) 21.155 1.985 ( 0.465 0.465 -13.453) 13.469 2.061 ( -5.583 -5.583 -8.250) 11.420 2.883 ( 4.686 4.686 4.411) 7.961 2.884 ( 4.562 4.562 4.337) 7.774 5.651 ( -2.916 -2.916 -0.620) 4.170 6.046 ( -1.109 -1.109 -5.860) 6.067 6.505 ( 0.860 0.860 4.240) 4.411 6.511 ( 0.261 0.261 4.197) 4.213 6.742 ( 1.375 1.375 0.787) 2.098 8.040 ( 1.779 1.779 1.542) 2.951 8.057 ( 0.317 0.317 1.351) 1.423 8.182 ( -0.862 -0.862 0.493) 1.316 8.979 ( 0.876 0.876 0.162) 1.250 9.088 ( 0.029 0.029 -0.711) 0.712 9.090 ( -0.143 -0.143 -0.693) 0.722 12.379 ( -0.162 -0.162 -0.192) 0.299 12.416 ( -0.169 -0.169 2.680) 2.690 12.587 ( 0.550 0.550 -0.089) 0.783 14.073 ( 1.320 1.320 0.950) 2.095 15.554 ( -1.001 -1.001 -0.052) 1.416 15.555 ( -1.076 -1.076 0.000) 1.521 15.825 ( 0.345 0.345 -3.094) 3.132 ======================= Grid point 182 (26/35) ======================= q-point: ( 0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.499 ( 6.380 6.380 6.380) 11.051 1.499 ( 6.380 6.380 6.380) 11.051 1.821 ( -7.178 -7.178 -7.178) 12.432 1.914 ( 14.533 14.533 14.533) 25.172 2.393 ( 3.121 3.121 3.121) 5.405 2.393 ( 3.121 3.121 3.121) 5.405 6.090 ( -4.894 -4.894 -4.894) 8.476 6.090 ( -4.894 -4.894 -4.894) 8.476 6.450 ( 3.008 3.008 3.008) 5.211 6.450 ( 3.008 3.008 3.008) 5.211 6.541 ( 2.734 2.734 2.734) 4.736 8.017 ( 0.190 0.190 0.190) 0.329 8.017 ( 0.190 0.190 0.190) 0.329 8.168 ( 0.967 0.967 0.967) 1.675 8.903 ( 1.031 1.031 1.031) 1.787 9.037 ( 1.568 1.568 1.568) 2.715 9.037 ( 1.568 1.568 1.568) 2.715 12.401 ( -0.364 -0.364 -0.364) 0.630 12.489 ( 0.693 0.693 0.693) 1.201 12.489 ( 0.693 0.693 0.693) 1.201 13.965 ( 0.814 0.814 0.814) 1.410 15.688 ( -1.442 -1.442 -1.442) 2.497 15.688 ( -1.442 -1.442 -1.442) 2.497 15.765 ( -1.654 -1.654 -1.654) 2.864 ======================= Grid point 183 (27/35) ======================= q-point: ( 0.33 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.518 ( -0.225 3.572 3.572) 5.056 1.570 ( 0.394 0.681 0.681) 1.041 1.708 ( -4.000 -5.530 -5.530) 8.785 2.098 ( 2.239 12.972 12.972) 18.481 2.462 ( 3.019 2.462 2.462) 4.609 2.589 ( 16.853 4.611 4.611) 18.071 5.922 ( -8.390 -3.031 -3.031) 9.422 6.070 ( -0.934 -6.834 -6.834) 9.710 6.472 ( 0.843 4.259 4.259) 6.081 6.532 ( 3.803 2.836 2.836) 5.528 6.591 ( 2.379 2.693 2.693) 4.491 8.004 ( -0.620 1.521 1.521) 2.238 8.028 ( 0.103 1.219 1.219) 1.727 8.194 ( 1.581 0.199 0.199) 1.606 8.920 ( 0.780 1.204 1.204) 1.873 9.064 ( 1.332 0.496 0.496) 1.505 9.068 ( 1.498 0.448 0.448) 1.626 12.393 ( -0.415 -0.331 -0.331) 0.626 12.478 ( -0.548 1.434 1.434) 2.101 12.517 ( 0.896 0.896 0.896) 1.552 13.989 ( 1.497 1.405 1.405) 2.488 15.635 ( -3.010 -1.006 -1.006) 3.329 15.672 ( -0.742 -1.423 -1.423) 2.144 15.753 ( -0.077 -2.218 -2.218) 3.138 ======================= Grid point 184 (28/35) ======================= q-point: ( 0.44 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.497 ( -1.192 -5.609 -5.609) 8.021 1.569 ( -0.169 -4.134 -4.134) 5.849 1.673 ( -0.445 1.284 1.284) 1.870 2.096 ( -0.713 15.216 15.216) 21.531 2.502 ( 1.113 2.294 2.294) 3.430 2.851 ( 8.138 4.687 4.687) 10.496 5.801 ( -3.666 -3.024 -3.024) 5.633 6.057 ( -0.375 -6.839 -6.839) 9.679 6.483 ( 0.267 4.271 4.271) 6.045 6.583 ( 1.465 3.145 3.145) 4.683 6.623 ( 0.919 2.908 2.908) 4.214 7.995 ( -0.235 2.096 2.096) 2.974 8.027 ( -0.110 2.139 2.139) 3.027 8.218 ( 0.748 -0.220 -0.220) 0.810 8.930 ( 0.283 1.396 1.396) 1.994 9.082 ( 0.544 -0.331 -0.331) 0.718 9.089 ( 0.585 -0.242 -0.242) 0.678 12.387 ( -0.190 -0.319 -0.319) 0.490 12.470 ( -0.220 1.496 1.496) 2.128 12.526 ( 0.198 1.418 1.418) 2.015 14.013 ( 0.768 1.961 1.961) 2.878 15.592 ( -1.281 -1.447 -1.447) 2.414 15.662 ( -0.288 -1.216 -1.216) 1.744 15.753 ( 0.061 -2.176 -2.176) 3.078 ======================= Grid point 192 (29/35) ======================= q-point: ( 0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.357 ( -12.799 -12.799 3.166) 18.376 1.587 ( 1.807 1.807 -0.659) 2.639 1.687 ( -0.681 -0.681 -15.149) 15.180 2.275 ( 2.350 2.350 16.811) 17.136 2.652 ( 10.502 10.502 3.125) 15.178 2.672 ( 9.868 9.868 4.507) 14.665 5.826 ( -6.599 -6.599 -1.013) 9.387 5.977 ( -2.748 -2.748 -8.901) 9.712 6.541 ( 2.305 2.305 5.518) 6.409 6.569 ( 1.957 1.957 4.714) 5.466 6.656 ( 3.445 3.445 0.728) 4.926 8.025 ( 0.923 0.923 2.772) 3.064 8.055 ( 1.215 1.215 1.063) 2.020 8.201 ( 0.480 0.480 0.348) 0.762 8.943 ( 1.122 1.122 0.746) 1.753 9.071 ( 0.293 0.293 -0.188) 0.455 9.076 ( 0.362 0.362 -0.351) 0.620 12.386 ( -0.399 -0.399 -0.325) 0.652 12.485 ( -0.181 -0.181 3.176) 3.186 12.544 ( 1.417 1.417 -0.376) 2.039 14.025 ( 2.214 2.214 1.810) 3.616 15.614 ( -2.022 -2.022 -0.320) 2.877 15.624 ( -2.115 -2.115 -0.009) 2.991 15.736 ( -0.011 -0.011 -4.394) 4.394 ======================= Grid point 193 (30/35) ======================= q-point: ( 0.44 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( -5.721 -19.336 3.724) 20.505 1.611 ( 0.674 2.785 -14.929) 15.202 1.674 ( -0.460 -0.634 -9.540) 9.573 2.281 ( -0.297 1.587 20.244) 20.308 2.702 ( 1.116 17.370 3.512) 17.757 2.927 ( 8.119 3.192 4.367) 9.756 5.721 ( -3.373 -5.165 -1.349) 6.315 5.948 ( -0.666 -4.190 -8.577) 9.569 6.560 ( 0.279 3.551 5.341) 6.419 6.606 ( 1.226 0.376 5.718) 5.860 6.703 ( 1.348 4.081 0.608) 4.340 8.040 ( 0.529 2.506 2.644) 3.681 8.068 ( 0.198 1.982 2.166) 2.943 8.210 ( 0.334 -0.715 0.283) 0.838 8.959 ( 0.472 1.525 0.619) 1.712 9.075 ( 0.064 -0.439 -0.912) 1.014 9.081 ( 0.133 -0.568 -0.836) 1.020 12.380 ( -0.187 -0.395 -0.344) 0.556 12.481 ( -0.134 0.014 3.340) 3.343 12.562 ( 0.440 1.816 -0.121) 1.872 14.060 ( 1.138 2.819 2.180) 3.741 15.568 ( -1.540 -1.035 -0.556) 1.937 15.610 ( -0.286 -3.602 0.353) 3.631 15.738 ( 0.134 0.149 -4.772) 4.776 ======================= Grid point 202 (31/35) ======================= q-point: ( 0.44 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.873 ( -9.647 -9.647 5.092) 14.562 1.649 ( 1.178 1.178 -16.797) 16.880 1.664 ( -0.352 -0.352 -19.437) 19.443 2.273 ( -0.817 -0.817 26.638) 26.663 2.968 ( 4.700 4.700 4.079) 7.799 2.969 ( 4.556 4.556 4.265) 7.726 5.636 ( -2.902 -2.902 -0.961) 4.215 5.900 ( -1.142 -1.142 -8.993) 9.136 6.606 ( 0.950 0.950 5.921) 6.072 6.611 ( 0.476 0.476 5.837) 5.876 6.758 ( 1.493 1.493 0.745) 2.239 8.082 ( 1.631 1.631 2.775) 3.608 8.094 ( 0.645 0.645 2.491) 2.653 8.194 ( -0.698 -0.698 0.683) 1.201 8.983 ( 0.809 0.809 0.261) 1.173 9.068 ( -0.238 -0.238 -1.403) 1.443 9.070 ( -0.425 -0.425 -1.386) 1.511 12.374 ( -0.187 -0.187 -0.393) 0.474 12.479 ( -0.078 -0.078 3.699) 3.701 12.585 ( 0.616 0.616 -0.136) 0.882 14.104 ( 1.437 1.437 2.389) 3.136 15.553 ( -0.942 -0.942 -0.035) 1.332 15.556 ( -1.151 -1.151 0.048) 1.628 15.743 ( 0.213 0.213 -5.272) 5.281 ======================= Grid point 273 (32/35) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( -7.947 -7.947 -7.947) 13.765 1.444 ( -6.508 -6.508 -6.508) 11.273 1.444 ( -6.508 -6.508 -6.508) 11.273 2.631 ( 10.490 10.490 10.490) 18.169 2.744 ( 7.556 7.556 7.556) 13.087 2.744 ( 7.556 7.556 7.556) 13.087 5.807 ( -4.684 -4.684 -4.684) 8.113 5.807 ( -4.684 -4.684 -4.684) 8.113 6.639 ( 3.216 3.216 3.216) 5.570 6.639 ( 3.216 3.216 3.216) 5.570 6.679 ( 2.163 2.163 2.163) 3.747 8.077 ( 1.827 1.827 1.827) 3.165 8.077 ( 1.827 1.827 1.827) 3.165 8.207 ( 0.323 0.323 0.323) 0.559 8.959 ( 0.871 0.871 0.871) 1.509 9.066 ( -0.488 -0.488 -0.488) 0.846 9.066 ( -0.488 -0.488 -0.488) 0.846 12.378 ( -0.427 -0.427 -0.427) 0.739 12.537 ( 0.924 0.924 0.924) 1.601 12.537 ( 0.924 0.924 0.924) 1.601 14.070 ( 2.680 2.680 2.680) 4.643 15.608 ( -1.286 -1.286 -1.286) 2.228 15.608 ( -1.286 -1.286 -1.286) 2.228 15.666 ( -1.924 -1.924 -1.924) 3.333 ======================= Grid point 274 (33/35) ======================= q-point: ( 0.44 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( -5.706 -7.136 -7.136) 11.593 1.292 ( -4.694 -8.346 -8.346) 12.702 1.464 ( 1.015 -11.568 -11.568) 16.391 2.689 ( 0.697 13.802 13.802) 19.532 2.783 ( 1.049 9.768 9.768) 13.854 2.997 ( 8.252 2.887 2.887) 9.206 5.686 ( -3.681 -2.826 -2.826) 5.434 5.795 ( -0.364 -6.552 -6.552) 9.273 6.654 ( 0.210 4.284 4.284) 6.062 6.699 ( 1.674 2.709 2.709) 4.180 6.719 ( 1.280 2.073 2.073) 3.200 8.094 ( 0.511 2.893 2.893) 4.123 8.112 ( 1.010 2.289 2.289) 3.391 8.212 ( 0.153 -0.093 -0.093) 0.202 8.973 ( 0.481 0.827 0.827) 1.264 9.055 ( -0.433 -1.097 -1.097) 1.611 9.061 ( -0.175 -1.214 -1.214) 1.725 12.372 ( -0.205 -0.458 -0.458) 0.680 12.532 ( -0.132 1.644 1.644) 2.328 12.564 ( 0.707 0.675 0.675) 1.187 14.112 ( 1.388 3.079 3.079) 4.571 15.559 ( -1.771 -0.354 -0.354) 1.841 15.605 ( -0.088 -1.662 -1.662) 2.352 15.655 ( -0.055 -2.862 -2.862) 4.047 ======================= Grid point 283 (34/35) ======================= q-point: ( 0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( -8.703 -8.703 4.081) 12.967 1.292 ( -1.682 -1.682 -18.677) 18.828 1.299 ( -2.292 -2.292 -18.159) 18.446 2.760 ( 0.801 0.801 22.501) 22.530 3.031 ( 4.948 4.948 2.559) 7.451 3.036 ( 4.435 4.435 2.737) 6.844 5.618 ( -2.882 -2.882 -0.856) 4.165 5.728 ( -1.169 -1.169 -8.524) 8.682 6.710 ( 1.006 1.006 4.673) 4.884 6.713 ( 0.710 0.710 4.583) 4.692 6.769 ( 1.593 1.593 0.410) 2.289 8.139 ( 1.528 1.528 3.043) 3.732 8.146 ( 1.134 1.134 2.736) 3.171 8.206 ( -0.452 -0.452 0.479) 0.799 8.988 ( 0.646 0.646 0.289) 0.958 9.038 ( -0.630 -0.630 -1.647) 1.873 9.040 ( -0.757 -0.757 -1.685) 1.996 12.365 ( -0.221 -0.221 -0.513) 0.601 12.544 ( 0.082 0.082 2.845) 2.848 12.582 ( 0.692 0.692 -0.120) 0.986 14.161 ( 1.591 1.591 3.324) 4.014 15.553 ( -0.873 -0.873 0.013) 1.234 15.557 ( -1.210 -1.210 0.070) 1.713 15.639 ( -0.040 -0.040 -5.371) 5.371 ======================= Grid point 364 (35/35) ======================= q-point: ( 0.44 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( -4.168 -4.168 -4.168) 7.219 1.030 ( -5.693 -5.693 -5.693) 9.861 1.030 ( -5.693 -5.693 -5.693) 9.861 3.058 ( 4.103 4.103 4.103) 7.106 3.071 ( 3.211 3.211 3.211) 5.562 3.071 ( 3.211 3.211 3.211) 5.562 5.606 ( -2.025 -2.025 -2.025) 3.508 5.606 ( -2.025 -2.025 -2.025) 3.508 6.772 ( 1.249 1.249 1.249) 2.164 6.772 ( 1.249 1.249 1.249) 2.164 6.775 ( 1.013 1.013 1.013) 1.755 8.186 ( 1.457 1.457 1.457) 2.523 8.186 ( 1.457 1.457 1.457) 2.523 8.210 ( -0.091 -0.091 -0.091) 0.158 8.994 ( 0.328 0.328 0.328) 0.568 9.013 ( -0.907 -0.907 -0.907) 1.571 9.013 ( -0.907 -0.907 -0.907) 1.571 12.357 ( -0.245 -0.245 -0.245) 0.425 12.581 ( 0.479 0.479 0.479) 0.829 12.581 ( 0.479 0.479 0.479) 0.829 14.213 ( 1.729 1.729 1.729) 2.995 15.554 ( -0.545 -0.545 -0.545) 0.945 15.554 ( -0.545 -0.545 -0.545) 0.945 15.565 ( -1.256 -1.256 -1.256) 2.175 =================== 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 3/17496 10.0 142.013 142.013 142.013 0.000 0.000 0.000 3/17496 20.0 69.131 69.131 69.131 0.000 0.000 0.000 3/17496 30.0 41.456 41.456 41.456 0.000 0.000 0.000 3/17496 40.0 29.808 29.808 29.808 0.000 0.000 0.000 3/17496 50.0 23.145 23.145 23.145 0.000 0.000 0.000 3/17496 60.0 18.610 18.610 18.610 0.000 0.000 0.000 3/17496 70.0 15.302 15.302 15.302 0.000 0.000 0.000 3/17496 80.0 12.826 12.826 12.826 0.000 0.000 0.000 3/17496 90.0 10.945 10.945 10.945 0.000 0.000 0.000 3/17496 100.0 9.491 9.491 9.491 0.000 0.000 0.000 3/17496 110.0 8.349 8.349 8.349 0.000 0.000 0.000 3/17496 120.0 7.437 7.437 7.437 0.000 0.000 0.000 3/17496 130.0 6.696 6.696 6.696 0.000 0.000 0.000 3/17496 140.0 6.085 6.085 6.085 0.000 0.000 0.000 3/17496 150.0 5.575 5.575 5.575 0.000 0.000 0.000 3/17496 160.0 5.142 5.142 5.142 0.000 0.000 0.000 3/17496 170.0 4.772 4.772 4.772 0.000 0.000 0.000 3/17496 180.0 4.453 4.453 4.453 0.000 0.000 0.000 3/17496 190.0 4.173 4.173 4.173 0.000 0.000 0.000 3/17496 200.0 3.928 3.928 3.928 0.000 0.000 0.000 3/17496 210.0 3.710 3.710 3.710 0.000 0.000 0.000 3/17496 220.0 3.516 3.516 3.516 0.000 0.000 0.000 3/17496 230.0 3.341 3.341 3.341 0.000 0.000 0.000 3/17496 240.0 3.183 3.183 3.183 0.000 0.000 0.000 3/17496 250.0 3.040 3.040 3.040 0.000 0.000 0.000 3/17496 260.0 2.910 2.910 2.910 0.000 0.000 0.000 3/17496 270.0 2.791 2.791 2.791 0.000 0.000 0.000 3/17496 280.0 2.681 2.681 2.681 0.000 0.000 0.000 3/17496 290.0 2.580 2.580 2.580 0.000 0.000 0.000 3/17496 300.0 2.486 2.486 2.486 0.000 0.000 0.000 3/17496 310.0 2.399 2.399 2.399 0.000 0.000 0.000 3/17496 320.0 2.318 2.318 2.318 0.000 0.000 0.000 3/17496 330.0 2.243 2.243 2.243 0.000 0.000 0.000 3/17496 340.0 2.172 2.172 2.172 0.000 0.000 0.000 3/17496 350.0 2.106 2.106 2.106 0.000 0.000 0.000 3/17496 360.0 2.044 2.044 2.044 0.000 0.000 0.000 3/17496 370.0 1.986 1.986 1.986 0.000 0.000 0.000 3/17496 380.0 1.930 1.930 1.930 0.000 0.000 0.000 3/17496 390.0 1.878 1.878 1.878 0.000 0.000 0.000 3/17496 400.0 1.829 1.829 1.829 0.000 0.000 0.000 3/17496 410.0 1.782 1.782 1.782 0.000 0.000 0.000 3/17496 420.0 1.738 1.738 1.738 0.000 0.000 0.000 3/17496 430.0 1.696 1.696 1.696 0.000 0.000 0.000 3/17496 440.0 1.655 1.655 1.655 0.000 0.000 0.000 3/17496 450.0 1.617 1.617 1.617 0.000 0.000 0.000 3/17496 460.0 1.581 1.581 1.581 0.000 0.000 0.000 3/17496 470.0 1.546 1.546 1.546 0.000 0.000 0.000 3/17496 480.0 1.513 1.513 1.513 0.000 0.000 0.000 3/17496 490.0 1.481 1.481 1.481 0.000 0.000 0.000 3/17496 500.0 1.450 1.450 1.450 0.000 0.000 0.000 3/17496 510.0 1.421 1.421 1.421 0.000 0.000 0.000 3/17496 520.0 1.393 1.393 1.393 0.000 0.000 0.000 3/17496 530.0 1.366 1.366 1.366 0.000 0.000 0.000 3/17496 540.0 1.340 1.340 1.340 0.000 0.000 0.000 3/17496 550.0 1.315 1.315 1.315 0.000 0.000 0.000 3/17496 560.0 1.291 1.291 1.291 0.000 0.000 0.000 3/17496 570.0 1.267 1.267 1.267 0.000 0.000 0.000 3/17496 580.0 1.245 1.245 1.245 0.000 0.000 0.000 3/17496 590.0 1.223 1.223 1.223 0.000 0.000 0.000 3/17496 600.0 1.203 1.203 1.203 0.000 0.000 0.000 3/17496 610.0 1.182 1.182 1.182 0.000 0.000 0.000 3/17496 620.0 1.163 1.163 1.163 0.000 0.000 0.000 3/17496 630.0 1.144 1.144 1.144 0.000 0.000 0.000 3/17496 640.0 1.126 1.126 1.126 0.000 0.000 0.000 3/17496 650.0 1.108 1.108 1.108 0.000 0.000 0.000 3/17496 660.0 1.091 1.091 1.091 0.000 0.000 0.000 3/17496 670.0 1.075 1.075 1.075 0.000 0.000 0.000 3/17496 680.0 1.059 1.059 1.059 0.000 0.000 0.000 3/17496 690.0 1.043 1.043 1.043 0.000 0.000 0.000 3/17496 700.0 1.028 1.028 1.028 0.000 0.000 0.000 3/17496 710.0 1.013 1.013 1.013 0.000 0.000 0.000 3/17496 720.0 0.999 0.999 0.999 0.000 0.000 0.000 3/17496 730.0 0.985 0.985 0.985 0.000 0.000 0.000 3/17496 740.0 0.972 0.972 0.972 0.000 0.000 0.000 3/17496 750.0 0.958 0.958 0.958 0.000 0.000 0.000 3/17496 760.0 0.946 0.946 0.946 0.000 0.000 0.000 3/17496 770.0 0.933 0.933 0.933 0.000 0.000 0.000 3/17496 780.0 0.921 0.921 0.921 0.000 0.000 0.000 3/17496 790.0 0.909 0.909 0.909 0.000 0.000 0.000 3/17496 800.0 0.898 0.898 0.898 0.000 0.000 0.000 3/17496 810.0 0.887 0.887 0.887 0.000 0.000 0.000 3/17496 820.0 0.876 0.876 0.876 0.000 0.000 0.000 3/17496 830.0 0.865 0.865 0.865 0.000 0.000 0.000 3/17496 840.0 0.855 0.855 0.855 0.000 0.000 0.000 3/17496 850.0 0.844 0.844 0.844 0.000 0.000 0.000 3/17496 860.0 0.835 0.835 0.835 0.000 0.000 0.000 3/17496 870.0 0.825 0.825 0.825 0.000 0.000 0.000 3/17496 880.0 0.815 0.815 0.815 0.000 0.000 0.000 3/17496 890.0 0.806 0.806 0.806 0.000 0.000 0.000 3/17496 900.0 0.797 0.797 0.797 0.000 0.000 0.000 3/17496 910.0 0.788 0.788 0.788 0.000 0.000 0.000 3/17496 920.0 0.780 0.780 0.780 0.000 0.000 0.000 3/17496 930.0 0.771 0.771 0.771 0.000 0.000 0.000 3/17496 940.0 0.763 0.763 0.763 0.000 0.000 0.000 3/17496 950.0 0.755 0.755 0.755 0.000 0.000 0.000 3/17496 960.0 0.747 0.747 0.747 0.000 0.000 0.000 3/17496 970.0 0.739 0.739 0.739 0.000 0.000 0.000 3/17496 980.0 0.732 0.732 0.732 0.000 0.000 0.000 3/17496 990.0 0.724 0.724 0.724 0.000 0.000 0.000 3/17496 1000.0 0.717 0.717 0.717 0.000 0.000 0.000 3/17496 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 00:21:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|