----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:02:19]------------------------- 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43d (220) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.998490555000000 4.998490555000000 4.998490555000000 b 4.998490555000000 -4.998490555000000 4.998490555000000 c 4.998490555000000 4.998490555000000 -4.998490555000000 Atomic positions (fractional): *1 Pr 0.25000000000000 0.62500000000000 0.37500000000000 140.908 2 Pr 0.75000000000000 0.87500000000000 0.12500000000000 140.908 3 Pr 0.37500000000000 0.25000000000000 0.62500000000000 140.908 4 Pr 0.62500000000000 0.37500000000000 0.25000000000000 140.908 5 Pr 0.12500000000000 0.75000000000000 0.87500000000000 140.908 6 Pr 0.87500000000000 0.12500000000000 0.75000000000000 140.908 *7 Sb 0.17288463258995 0.17288463258995 0.17288463258995 121.760 8 Sb 0.50000000000000 0.00000000000000 0.32711536741005 121.760 9 Sb 0.32711536741005 0.50000000000000 0.00000000000000 121.760 10 Sb 0.00000000000000 0.32711536741005 0.50000000000000 121.760 11 Sb 0.67288463258995 0.67288463258995 0.67288463258995 121.760 12 Sb 0.50000000000000 0.00000000000000 0.82711536741005 121.760 13 Sb 0.00000000000000 0.82711536741005 0.50000000000000 121.760 14 Sb 0.82711536741005 0.50000000000000 0.00000000000000 121.760 *15 Au 0.25000000000000 0.12500000000000 0.87500000000000 196.967 16 Au 0.75000000000000 0.37500000000000 0.62500000000000 196.967 17 Au 0.87500000000000 0.25000000000000 0.12500000000000 196.967 18 Au 0.12500000000000 0.87500000000000 0.25000000000000 196.967 19 Au 0.62500000000000 0.75000000000000 0.37500000000000 196.967 20 Au 0.37500000000000 0.62500000000000 0.75000000000000 196.967 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.996981110000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.996981110000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.996981110000000 Atomic positions (fractional): *1 Pr 0.87500000000000 0.50000000000000 0.75000000000000 140.908 > 1 2 Pr 0.12500000000000 0.00000000000000 0.75000000000000 140.908 > 2 3 Pr 0.25000000000000 0.37500000000000 0.00000000000000 140.908 > 3 4 Pr 0.00000000000000 0.25000000000000 0.37500000000000 140.908 > 4 5 Pr 0.75000000000000 0.12500000000000 0.00000000000000 140.908 > 5 6 Pr 0.50000000000000 0.25000000000000 0.62500000000000 140.908 > 6 7 Pr 0.37500000000000 0.00000000000000 0.25000000000000 140.908 > 1 8 Pr 0.62500000000000 0.50000000000000 0.25000000000000 140.908 > 2 9 Pr 0.75000000000000 0.87500000000000 0.50000000000000 140.908 > 3 10 Pr 0.50000000000000 0.75000000000000 0.87500000000000 140.908 > 4 11 Pr 0.25000000000000 0.62500000000000 0.50000000000000 140.908 > 5 12 Pr 0.00000000000000 0.75000000000000 0.12500000000000 140.908 > 6 *13 Sb 0.08644231629498 0.08644231629498 0.08644231629498 121.760 > 7 14 Sb 0.41355768370502 0.91355768370502 0.58644231629498 121.760 > 8 15 Sb 0.08644231629498 0.91355768370502 0.41355768370502 121.760 > 9 16 Sb 0.41355768370502 0.08644231629498 0.91355768370502 121.760 > 10 17 Sb 0.33644231629498 0.33644231629498 0.33644231629498 121.760 > 11 18 Sb 0.16355768370502 0.66355768370502 0.83644231629498 121.760 > 12 19 Sb 0.16355768370502 0.33644231629498 0.66355768370502 121.760 > 13 20 Sb 0.83644231629498 0.16355768370502 0.66355768370502 121.760 > 14 21 Sb 0.58644231629498 0.58644231629498 0.58644231629498 121.760 > 7 22 Sb 0.91355768370502 0.41355768370502 0.08644231629498 121.760 > 8 23 Sb 0.58644231629498 0.41355768370502 0.91355768370502 121.760 > 9 24 Sb 0.91355768370502 0.58644231629498 0.41355768370502 121.760 > 10 25 Sb 0.83644231629498 0.83644231629498 0.83644231629498 121.760 > 11 26 Sb 0.66355768370502 0.16355768370502 0.33644231629498 121.760 > 12 27 Sb 0.66355768370502 0.83644231629498 0.16355768370502 121.760 > 13 28 Sb 0.33644231629498 0.66355768370502 0.16355768370502 121.760 > 14 *29 Au 0.37500000000000 0.50000000000000 0.75000000000000 196.967 > 15 30 Au 0.62500000000000 0.00000000000000 0.75000000000000 196.967 > 16 31 Au 0.75000000000000 0.37500000000000 0.50000000000000 196.967 > 17 32 Au 0.00000000000000 0.25000000000000 0.87500000000000 196.967 > 18 33 Au 0.25000000000000 0.12500000000000 0.50000000000000 196.967 > 19 34 Au 0.50000000000000 0.25000000000000 0.12500000000000 196.967 > 20 35 Au 0.87500000000000 0.00000000000000 0.25000000000000 196.967 > 15 36 Au 0.12500000000000 0.50000000000000 0.25000000000000 196.967 > 16 37 Au 0.25000000000000 0.87500000000000 0.00000000000000 196.967 > 17 38 Au 0.50000000000000 0.75000000000000 0.37500000000000 196.967 > 18 39 Au 0.75000000000000 0.62500000000000 0.00000000000000 196.967 > 19 40 Au 0.00000000000000 0.75000000000000 0.62500000000000 196.967 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.996981110000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.996981110000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.996981110000000 Atomic positions (fractional): *1 Pr 0.87500000000000 0.50000000000000 0.75000000000000 140.908 > 1 2 Pr 0.12500000000000 0.00000000000000 0.75000000000000 140.908 > 2 3 Pr 0.25000000000000 0.37500000000000 0.00000000000000 140.908 > 3 4 Pr 0.00000000000000 0.25000000000000 0.37500000000000 140.908 > 4 5 Pr 0.75000000000000 0.12500000000000 0.00000000000000 140.908 > 5 6 Pr 0.50000000000000 0.25000000000000 0.62500000000000 140.908 > 6 7 Pr 0.37500000000000 0.00000000000000 0.25000000000000 140.908 > 1 8 Pr 0.62500000000000 0.50000000000000 0.25000000000000 140.908 > 2 9 Pr 0.75000000000000 0.87500000000000 0.50000000000000 140.908 > 3 10 Pr 0.50000000000000 0.75000000000000 0.87500000000000 140.908 > 4 11 Pr 0.25000000000000 0.62500000000000 0.50000000000000 140.908 > 5 12 Pr 0.00000000000000 0.75000000000000 0.12500000000000 140.908 > 6 *13 Sb 0.08644231629498 0.08644231629498 0.08644231629498 121.760 > 7 14 Sb 0.41355768370502 0.91355768370502 0.58644231629498 121.760 > 8 15 Sb 0.08644231629498 0.91355768370502 0.41355768370502 121.760 > 9 16 Sb 0.41355768370502 0.08644231629498 0.91355768370502 121.760 > 10 17 Sb 0.33644231629498 0.33644231629498 0.33644231629498 121.760 > 11 18 Sb 0.16355768370502 0.66355768370502 0.83644231629498 121.760 > 12 19 Sb 0.16355768370502 0.33644231629498 0.66355768370502 121.760 > 13 20 Sb 0.83644231629498 0.16355768370502 0.66355768370502 121.760 > 14 21 Sb 0.58644231629498 0.58644231629498 0.58644231629498 121.760 > 7 22 Sb 0.91355768370502 0.41355768370502 0.08644231629498 121.760 > 8 23 Sb 0.58644231629498 0.41355768370502 0.91355768370502 121.760 > 9 24 Sb 0.91355768370502 0.58644231629498 0.41355768370502 121.760 > 10 25 Sb 0.83644231629498 0.83644231629498 0.83644231629498 121.760 > 11 26 Sb 0.66355768370502 0.16355768370502 0.33644231629498 121.760 > 12 27 Sb 0.66355768370502 0.83644231629498 0.16355768370502 121.760 > 13 28 Sb 0.33644231629498 0.66355768370502 0.16355768370502 121.760 > 14 *29 Au 0.37500000000000 0.50000000000000 0.75000000000000 196.967 > 15 30 Au 0.62500000000000 0.00000000000000 0.75000000000000 196.967 > 16 31 Au 0.75000000000000 0.37500000000000 0.50000000000000 196.967 > 17 32 Au 0.00000000000000 0.25000000000000 0.87500000000000 196.967 > 18 33 Au 0.25000000000000 0.12500000000000 0.50000000000000 196.967 > 19 34 Au 0.50000000000000 0.25000000000000 0.12500000000000 196.967 > 20 35 Au 0.87500000000000 0.00000000000000 0.25000000000000 196.967 > 15 36 Au 0.12500000000000 0.50000000000000 0.25000000000000 196.967 > 16 37 Au 0.25000000000000 0.87500000000000 0.00000000000000 196.967 > 17 38 Au 0.50000000000000 0.75000000000000 0.37500000000000 196.967 > 18 39 Au 0.75000000000000 0.62500000000000 0.00000000000000 196.967 > 19 40 Au 0.00000000000000 0.75000000000000 0.62500000000000 196.967 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 26.9887078 0.0000000 0.0000000 0.0000000 26.9887078 0.0000000 0.0000000 0.0000000 26.9887078 -------------------------- Born effective charges -------------------------- 1 Pr 4.1318603 0.0000000 0.0000000 0.0000000 2.2209827 -0.1937436 0.0000000 0.1937436 2.2209827 2 Pr 4.1318603 0.0000000 0.0000000 0.0000000 2.2209827 0.1937436 0.0000000 -0.1937436 2.2209827 3 Pr 2.2209827 0.0000000 0.1937436 0.0000000 4.1318603 0.0000000 -0.1937436 0.0000000 2.2209827 4 Pr 2.2209827 -0.1937436 0.0000000 0.1937436 2.2209827 0.0000000 0.0000000 0.0000000 4.1318603 5 Pr 2.2209827 0.0000000 -0.1937436 0.0000000 4.1318603 0.0000000 0.1937436 0.0000000 2.2209827 6 Pr 2.2209827 0.1937436 0.0000000 -0.1937436 2.2209827 0.0000000 0.0000000 0.0000000 4.1318603 7 Sb -1.5882558 -0.4657513 0.0340251 0.0340251 -1.5882558 -0.4657513 -0.4657513 0.0340251 -1.5882558 8 Sb -1.5882558 -0.4657513 -0.0340251 0.0340251 -1.5882558 0.4657513 0.4657513 -0.0340251 -1.5882558 9 Sb -1.5882558 0.4657513 -0.0340251 -0.0340251 -1.5882558 -0.4657513 0.4657513 0.0340251 -1.5882558 10 Sb -1.5882558 0.4657513 0.0340251 -0.0340251 -1.5882558 0.4657513 -0.4657513 -0.0340251 -1.5882558 11 Sb -1.5882558 0.0340251 -0.4657513 -0.4657513 -1.5882558 0.0340251 0.0340251 -0.4657513 -1.5882558 12 Sb -1.5882558 0.0340251 0.4657513 -0.4657513 -1.5882558 -0.0340251 -0.0340251 0.4657513 -1.5882558 13 Sb -1.5882558 -0.0340251 -0.4657513 0.4657513 -1.5882558 -0.0340251 0.0340251 0.4657513 -1.5882558 14 Sb -1.5882558 -0.0340251 0.4657513 0.4657513 -1.5882558 0.0340251 -0.0340251 -0.4657513 -1.5882558 15 Au -0.4088121 0.0000000 0.0000000 0.0000000 -0.9059953 -0.0906057 0.0000000 0.0906057 -0.9059953 16 Au -0.4088121 0.0000000 0.0000000 0.0000000 -0.9059953 0.0906057 0.0000000 -0.0906057 -0.9059953 17 Au -0.9059953 0.0000000 0.0906057 0.0000000 -0.4088121 0.0000000 -0.0906057 0.0000000 -0.9059953 18 Au -0.9059953 -0.0906057 0.0000000 0.0906057 -0.9059953 0.0000000 0.0000000 0.0000000 -0.4088121 19 Au -0.9059953 0.0000000 -0.0906057 0.0000000 -0.4088121 0.0000000 0.0906057 0.0000000 -0.9059953 20 Au -0.9059953 0.0906057 0.0000000 -0.0906057 -0.9059953 0.0000000 0.0000000 0.0000000 -0.4088121 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 120/120 Permutation basis: 4182/4182 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 163 Number of blocks in projector: 163 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: 94 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 69 Use standard eigh solver. Tree of FC basis block matrices: - (163, 154), data: False |-- (69, 64), data: True |-- (94, 90), data: True ----- Solver_atoms: 1 -- 40 / 40 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 160 - Time: 0.032 Solver_block: 160 / 160 - Time: 0.016 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.049 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 120/120 Permutation basis: 4182/4182 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 163 Number of blocks in projector: 163 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: 94 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 69 Use standard eigh solver. Tree of FC basis block matrices: - (163, 154), data: False |-- (69, 64), data: True |-- (94, 90), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 04:02:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:02:22]------------------------- 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43d (220) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.998490555000000 4.998490555000000 4.998490555000000 b 4.998490555000000 -4.998490555000000 4.998490555000000 c 4.998490555000000 4.998490555000000 -4.998490555000000 Atomic positions (fractional): 1 Pr 0.25000000000000 0.62500000000000 0.37500000000000 140.908 2 Pr 0.75000000000000 0.87500000000000 0.12500000000000 140.908 3 Pr 0.37500000000000 0.25000000000000 0.62500000000000 140.908 4 Pr 0.62500000000000 0.37500000000000 0.25000000000000 140.908 5 Pr 0.12500000000000 0.75000000000000 0.87500000000000 140.908 6 Pr 0.87500000000000 0.12500000000000 0.75000000000000 140.908 7 Sb 0.17288463258995 0.17288463258995 0.17288463258995 121.760 8 Sb 0.50000000000000 0.00000000000000 0.32711536741005 121.760 9 Sb 0.32711536741005 0.50000000000000 0.00000000000000 121.760 10 Sb 0.00000000000000 0.32711536741005 0.50000000000000 121.760 11 Sb 0.67288463258995 0.67288463258995 0.67288463258995 121.760 12 Sb 0.50000000000000 0.00000000000000 0.82711536741005 121.760 13 Sb 0.00000000000000 0.82711536741005 0.50000000000000 121.760 14 Sb 0.82711536741005 0.50000000000000 0.00000000000000 121.760 15 Au 0.25000000000000 0.12500000000000 0.87500000000000 196.967 16 Au 0.75000000000000 0.37500000000000 0.62500000000000 196.967 17 Au 0.87500000000000 0.25000000000000 0.12500000000000 196.967 18 Au 0.12500000000000 0.87500000000000 0.25000000000000 196.967 19 Au 0.62500000000000 0.75000000000000 0.37500000000000 196.967 20 Au 0.37500000000000 0.62500000000000 0.75000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.996981110000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.996981110000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.996981110000000 Atomic positions (fractional): 1 Pr 0.87500000000000 0.50000000000000 0.75000000000000 140.908 > 1 2 Pr 0.12500000000000 0.00000000000000 0.75000000000000 140.908 > 2 3 Pr 0.25000000000000 0.37500000000000 0.00000000000000 140.908 > 3 4 Pr 0.00000000000000 0.25000000000000 0.37500000000000 140.908 > 4 5 Pr 0.75000000000000 0.12500000000000 0.00000000000000 140.908 > 5 6 Pr 0.50000000000000 0.25000000000000 0.62500000000000 140.908 > 6 7 Pr 0.37500000000000 0.00000000000000 0.25000000000000 140.908 > 1 8 Pr 0.62500000000000 0.50000000000000 0.25000000000000 140.908 > 2 9 Pr 0.75000000000000 0.87500000000000 0.50000000000000 140.908 > 3 10 Pr 0.50000000000000 0.75000000000000 0.87500000000000 140.908 > 4 11 Pr 0.25000000000000 0.62500000000000 0.50000000000000 140.908 > 5 12 Pr 0.00000000000000 0.75000000000000 0.12500000000000 140.908 > 6 13 Sb 0.08644231629498 0.08644231629498 0.08644231629498 121.760 > 13 14 Sb 0.41355768370502 0.91355768370502 0.58644231629498 121.760 > 14 15 Sb 0.08644231629498 0.91355768370502 0.41355768370502 121.760 > 15 16 Sb 0.41355768370502 0.08644231629498 0.91355768370502 121.760 > 16 17 Sb 0.33644231629498 0.33644231629498 0.33644231629498 121.760 > 17 18 Sb 0.16355768370502 0.66355768370502 0.83644231629498 121.760 > 18 19 Sb 0.16355768370502 0.33644231629498 0.66355768370502 121.760 > 19 20 Sb 0.83644231629498 0.16355768370502 0.66355768370502 121.760 > 20 21 Sb 0.58644231629498 0.58644231629498 0.58644231629498 121.760 > 13 22 Sb 0.91355768370502 0.41355768370502 0.08644231629498 121.760 > 14 23 Sb 0.58644231629498 0.41355768370502 0.91355768370502 121.760 > 15 24 Sb 0.91355768370502 0.58644231629498 0.41355768370502 121.760 > 16 25 Sb 0.83644231629498 0.83644231629498 0.83644231629498 121.760 > 17 26 Sb 0.66355768370502 0.16355768370502 0.33644231629498 121.760 > 18 27 Sb 0.66355768370502 0.83644231629498 0.16355768370502 121.760 > 19 28 Sb 0.33644231629498 0.66355768370502 0.16355768370502 121.760 > 20 29 Au 0.37500000000000 0.50000000000000 0.75000000000000 196.967 > 29 30 Au 0.62500000000000 0.00000000000000 0.75000000000000 196.967 > 30 31 Au 0.75000000000000 0.37500000000000 0.50000000000000 196.967 > 31 32 Au 0.00000000000000 0.25000000000000 0.87500000000000 196.967 > 32 33 Au 0.25000000000000 0.12500000000000 0.50000000000000 196.967 > 33 34 Au 0.50000000000000 0.25000000000000 0.12500000000000 196.967 > 34 35 Au 0.87500000000000 0.00000000000000 0.25000000000000 196.967 > 29 36 Au 0.12500000000000 0.50000000000000 0.25000000000000 196.967 > 30 37 Au 0.25000000000000 0.87500000000000 0.00000000000000 196.967 > 31 38 Au 0.50000000000000 0.75000000000000 0.37500000000000 196.967 > 32 39 Au 0.75000000000000 0.62500000000000 0.00000000000000 196.967 > 33 40 Au 0.00000000000000 0.75000000000000 0.62500000000000 196.967 > 34 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 26.9887078 0.0000000 0.0000000 0.0000000 26.9887078 0.0000000 0.0000000 0.0000000 26.9887078 -------------------------- Born effective charges -------------------------- 1 Pr 4.1318603 0.0000000 0.0000000 0.0000000 2.2209827 -0.1937436 0.0000000 0.1937436 2.2209827 2 Pr 4.1318603 0.0000000 0.0000000 0.0000000 2.2209827 0.1937436 0.0000000 -0.1937436 2.2209827 3 Pr 2.2209827 0.0000000 0.1937436 0.0000000 4.1318603 0.0000000 -0.1937436 0.0000000 2.2209827 4 Pr 2.2209827 -0.1937436 0.0000000 0.1937436 2.2209827 0.0000000 0.0000000 0.0000000 4.1318603 5 Pr 2.2209827 0.0000000 -0.1937436 0.0000000 4.1318603 0.0000000 0.1937436 0.0000000 2.2209827 6 Pr 2.2209827 0.1937436 0.0000000 -0.1937436 2.2209827 0.0000000 0.0000000 0.0000000 4.1318603 7 Sb -1.5882558 -0.4657513 0.0340251 0.0340251 -1.5882558 -0.4657513 -0.4657513 0.0340251 -1.5882558 8 Sb -1.5882558 -0.4657513 -0.0340251 0.0340251 -1.5882558 0.4657513 0.4657513 -0.0340251 -1.5882558 9 Sb -1.5882558 0.4657513 -0.0340251 -0.0340251 -1.5882558 -0.4657513 0.4657513 0.0340251 -1.5882558 10 Sb -1.5882558 0.4657513 0.0340251 -0.0340251 -1.5882558 0.4657513 -0.4657513 -0.0340251 -1.5882558 11 Sb -1.5882558 0.0340251 -0.4657513 -0.4657513 -1.5882558 0.0340251 0.0340251 -0.4657513 -1.5882558 12 Sb -1.5882558 0.0340251 0.4657513 -0.4657513 -1.5882558 -0.0340251 -0.0340251 0.4657513 -1.5882558 13 Sb -1.5882558 -0.0340251 -0.4657513 0.4657513 -1.5882558 -0.0340251 0.0340251 0.4657513 -1.5882558 14 Sb -1.5882558 -0.0340251 0.4657513 0.4657513 -1.5882558 0.0340251 -0.0340251 -0.4657513 -1.5882558 15 Au -0.4088121 0.0000000 0.0000000 0.0000000 -0.9059953 -0.0906057 0.0000000 0.0906057 -0.9059953 16 Au -0.4088121 0.0000000 0.0000000 0.0000000 -0.9059953 0.0906057 0.0000000 -0.0906057 -0.9059953 17 Au -0.9059953 0.0000000 0.0906057 0.0000000 -0.4088121 0.0000000 -0.0906057 0.0000000 -0.9059953 18 Au -0.9059953 -0.0906057 0.0000000 0.0906057 -0.9059953 0.0000000 0.0000000 0.0000000 -0.4088121 19 Au -0.9059953 0.0000000 -0.0906057 0.0000000 -0.4088121 0.0000000 0.0906057 0.0000000 -0.9059953 20 Au -0.9059953 0.0906057 0.0000000 -0.0906057 -0.9059953 0.0000000 0.0000000 0.0000000 -0.4088121 ---------------------------------------------------------------------------- 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): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 29, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xzy) -0.00000000 (xzy) -0.00000000 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:02:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:02:25]------------------------- 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43d (220) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.998490555000000 4.998490555000000 4.998490555000000 b 4.998490555000000 -4.998490555000000 4.998490555000000 c 4.998490555000000 4.998490555000000 -4.998490555000000 Atomic positions (fractional): 1 Pr 0.25000000000000 0.62500000000000 0.37500000000000 140.908 2 Pr 0.75000000000000 0.87500000000000 0.12500000000000 140.908 3 Pr 0.37500000000000 0.25000000000000 0.62500000000000 140.908 4 Pr 0.62500000000000 0.37500000000000 0.25000000000000 140.908 5 Pr 0.12500000000000 0.75000000000000 0.87500000000000 140.908 6 Pr 0.87500000000000 0.12500000000000 0.75000000000000 140.908 7 Sb 0.17288463258995 0.17288463258995 0.17288463258995 121.760 8 Sb 0.50000000000000 0.00000000000000 0.32711536741005 121.760 9 Sb 0.32711536741005 0.50000000000000 0.00000000000000 121.760 10 Sb 0.00000000000000 0.32711536741005 0.50000000000000 121.760 11 Sb 0.67288463258995 0.67288463258995 0.67288463258995 121.760 12 Sb 0.50000000000000 0.00000000000000 0.82711536741005 121.760 13 Sb 0.00000000000000 0.82711536741005 0.50000000000000 121.760 14 Sb 0.82711536741005 0.50000000000000 0.00000000000000 121.760 15 Au 0.25000000000000 0.12500000000000 0.87500000000000 196.967 16 Au 0.75000000000000 0.37500000000000 0.62500000000000 196.967 17 Au 0.87500000000000 0.25000000000000 0.12500000000000 196.967 18 Au 0.12500000000000 0.87500000000000 0.25000000000000 196.967 19 Au 0.62500000000000 0.75000000000000 0.37500000000000 196.967 20 Au 0.37500000000000 0.62500000000000 0.75000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.996981110000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.996981110000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.996981110000000 Atomic positions (fractional): 1 Pr 0.87500000000000 0.50000000000000 0.75000000000000 140.908 > 1 2 Pr 0.12500000000000 0.00000000000000 0.75000000000000 140.908 > 2 3 Pr 0.25000000000000 0.37500000000000 0.00000000000000 140.908 > 3 4 Pr 0.00000000000000 0.25000000000000 0.37500000000000 140.908 > 4 5 Pr 0.75000000000000 0.12500000000000 0.00000000000000 140.908 > 5 6 Pr 0.50000000000000 0.25000000000000 0.62500000000000 140.908 > 6 7 Pr 0.37500000000000 0.00000000000000 0.25000000000000 140.908 > 1 8 Pr 0.62500000000000 0.50000000000000 0.25000000000000 140.908 > 2 9 Pr 0.75000000000000 0.87500000000000 0.50000000000000 140.908 > 3 10 Pr 0.50000000000000 0.75000000000000 0.87500000000000 140.908 > 4 11 Pr 0.25000000000000 0.62500000000000 0.50000000000000 140.908 > 5 12 Pr 0.00000000000000 0.75000000000000 0.12500000000000 140.908 > 6 13 Sb 0.08644231629498 0.08644231629498 0.08644231629498 121.760 > 13 14 Sb 0.41355768370502 0.91355768370502 0.58644231629498 121.760 > 14 15 Sb 0.08644231629498 0.91355768370502 0.41355768370502 121.760 > 15 16 Sb 0.41355768370502 0.08644231629498 0.91355768370502 121.760 > 16 17 Sb 0.33644231629498 0.33644231629498 0.33644231629498 121.760 > 17 18 Sb 0.16355768370502 0.66355768370502 0.83644231629498 121.760 > 18 19 Sb 0.16355768370502 0.33644231629498 0.66355768370502 121.760 > 19 20 Sb 0.83644231629498 0.16355768370502 0.66355768370502 121.760 > 20 21 Sb 0.58644231629498 0.58644231629498 0.58644231629498 121.760 > 13 22 Sb 0.91355768370502 0.41355768370502 0.08644231629498 121.760 > 14 23 Sb 0.58644231629498 0.41355768370502 0.91355768370502 121.760 > 15 24 Sb 0.91355768370502 0.58644231629498 0.41355768370502 121.760 > 16 25 Sb 0.83644231629498 0.83644231629498 0.83644231629498 121.760 > 17 26 Sb 0.66355768370502 0.16355768370502 0.33644231629498 121.760 > 18 27 Sb 0.66355768370502 0.83644231629498 0.16355768370502 121.760 > 19 28 Sb 0.33644231629498 0.66355768370502 0.16355768370502 121.760 > 20 29 Au 0.37500000000000 0.50000000000000 0.75000000000000 196.967 > 29 30 Au 0.62500000000000 0.00000000000000 0.75000000000000 196.967 > 30 31 Au 0.75000000000000 0.37500000000000 0.50000000000000 196.967 > 31 32 Au 0.00000000000000 0.25000000000000 0.87500000000000 196.967 > 32 33 Au 0.25000000000000 0.12500000000000 0.50000000000000 196.967 > 33 34 Au 0.50000000000000 0.25000000000000 0.12500000000000 196.967 > 34 35 Au 0.87500000000000 0.00000000000000 0.25000000000000 196.967 > 29 36 Au 0.12500000000000 0.50000000000000 0.25000000000000 196.967 > 30 37 Au 0.25000000000000 0.87500000000000 0.00000000000000 196.967 > 31 38 Au 0.50000000000000 0.75000000000000 0.37500000000000 196.967 > 32 39 Au 0.75000000000000 0.62500000000000 0.00000000000000 196.967 > 33 40 Au 0.00000000000000 0.75000000000000 0.62500000000000 196.967 > 34 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 26.9887078 0.0000000 0.0000000 0.0000000 26.9887078 0.0000000 0.0000000 0.0000000 26.9887078 -------------------------- Born effective charges -------------------------- 1 Pr 4.1318603 0.0000000 0.0000000 0.0000000 2.2209827 -0.1937436 0.0000000 0.1937436 2.2209827 2 Pr 4.1318603 0.0000000 0.0000000 0.0000000 2.2209827 0.1937436 0.0000000 -0.1937436 2.2209827 3 Pr 2.2209827 0.0000000 0.1937436 0.0000000 4.1318603 0.0000000 -0.1937436 0.0000000 2.2209827 4 Pr 2.2209827 -0.1937436 0.0000000 0.1937436 2.2209827 0.0000000 0.0000000 0.0000000 4.1318603 5 Pr 2.2209827 0.0000000 -0.1937436 0.0000000 4.1318603 0.0000000 0.1937436 0.0000000 2.2209827 6 Pr 2.2209827 0.1937436 0.0000000 -0.1937436 2.2209827 0.0000000 0.0000000 0.0000000 4.1318603 7 Sb -1.5882558 -0.4657513 0.0340251 0.0340251 -1.5882558 -0.4657513 -0.4657513 0.0340251 -1.5882558 8 Sb -1.5882558 -0.4657513 -0.0340251 0.0340251 -1.5882558 0.4657513 0.4657513 -0.0340251 -1.5882558 9 Sb -1.5882558 0.4657513 -0.0340251 -0.0340251 -1.5882558 -0.4657513 0.4657513 0.0340251 -1.5882558 10 Sb -1.5882558 0.4657513 0.0340251 -0.0340251 -1.5882558 0.4657513 -0.4657513 -0.0340251 -1.5882558 11 Sb -1.5882558 0.0340251 -0.4657513 -0.4657513 -1.5882558 0.0340251 0.0340251 -0.4657513 -1.5882558 12 Sb -1.5882558 0.0340251 0.4657513 -0.4657513 -1.5882558 -0.0340251 -0.0340251 0.4657513 -1.5882558 13 Sb -1.5882558 -0.0340251 -0.4657513 0.4657513 -1.5882558 -0.0340251 0.0340251 0.4657513 -1.5882558 14 Sb -1.5882558 -0.0340251 0.4657513 0.4657513 -1.5882558 0.0340251 -0.0340251 -0.4657513 -1.5882558 15 Au -0.4088121 0.0000000 0.0000000 0.0000000 -0.9059953 -0.0906057 0.0000000 0.0906057 -0.9059953 16 Au -0.4088121 0.0000000 0.0000000 0.0000000 -0.9059953 0.0906057 0.0000000 -0.0906057 -0.9059953 17 Au -0.9059953 0.0000000 0.0906057 0.0000000 -0.4088121 0.0000000 -0.0906057 0.0000000 -0.9059953 18 Au -0.9059953 -0.0906057 0.0000000 0.0906057 -0.9059953 0.0000000 0.0000000 0.0000000 -0.4088121 19 Au -0.9059953 0.0000000 -0.0906057 0.0000000 -0.4088121 0.0000000 0.0906057 0.0000000 -0.9059953 20 Au -0.9059953 0.0906057 0.0000000 -0.0906057 -0.9059953 0.0000000 0.0000000 0.0000000 -0.4088121 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xzy) -0.00000000 (xzy) -0.00000000 (xyz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 7 ] 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: 0.52, Number of G-points: 321, Lambda: 0.28 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/20) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.563 ( 0.000 -0.000 0.000) 0.000 1.563 ( -0.000 -0.000 0.000) 0.000 1.563 ( 0.000 -0.000 0.000) 0.000 1.640 ( 0.000 -0.000 0.000) 0.000 1.640 ( 0.000 0.000 0.000) 0.000 1.640 ( 0.000 0.000 0.000) 0.000 1.846 ( 0.000 0.000 0.000) 0.000 1.870 ( 0.000 -0.000 0.000) 0.000 1.870 ( 0.000 0.000 0.000) 0.000 1.870 ( 0.000 0.000 0.000) 0.000 2.043 ( -0.000 -0.000 -0.000) 0.000 2.043 ( 0.000 0.000 0.000) 0.000 2.264 ( 0.000 0.000 0.000) 0.000 2.264 ( 0.000 0.000 0.000) 0.000 2.264 ( 0.000 0.000 0.000) 0.000 2.567 ( -0.000 -0.000 0.000) 0.000 2.567 ( -0.000 0.000 0.000) 0.000 2.831 ( -0.000 -0.000 0.000) 0.000 2.831 ( 0.000 -0.000 0.000) 0.000 2.831 ( -0.000 -0.000 0.000) 0.000 2.939 ( 0.000 -0.000 0.000) 0.000 3.148 ( -0.000 -0.000 0.000) 0.000 3.148 ( -0.000 0.000 0.000) 0.000 3.148 ( 0.000 -0.000 0.000) 0.000 3.194 ( 0.000 0.000 0.000) 0.000 3.194 ( 0.000 0.000 0.000) 0.000 3.194 ( -0.000 -0.000 0.000) 0.000 3.390 ( 0.000 -0.000 0.000) 0.000 3.390 ( 0.000 0.000 0.000) 0.000 3.390 ( -0.000 -0.000 0.000) 0.000 3.675 ( -0.000 0.000 0.000) 0.000 3.675 ( 0.000 0.000 0.000) 0.000 3.675 ( 0.000 0.000 0.000) 0.000 3.703 ( 0.000 0.000 0.000) 0.000 3.770 ( 0.000 0.000 0.000) 0.000 3.770 ( 0.000 0.000 0.000) 0.000 3.770 ( 0.000 -0.000 0.000) 0.000 3.836 ( 0.000 0.000 0.000) 0.000 3.876 ( -0.000 0.000 -0.000) 0.000 3.876 ( 0.000 0.000 -0.000) 0.000 3.876 ( 0.000 -0.000 0.000) 0.000 4.180 ( 0.000 -0.000 0.000) 0.000 4.180 ( 0.000 0.000 0.000) 0.000 4.180 ( 0.000 0.000 0.000) 0.000 4.213 ( 0.000 0.000 0.000) 0.000 4.213 ( -0.000 0.000 0.000) 0.000 4.346 ( -0.000 0.000 0.000) 0.000 4.346 ( 0.000 0.000 0.000) 0.000 4.346 ( -0.000 0.000 0.000) 0.000 4.418 ( 0.000 0.000 0.000) 0.000 4.418 ( 0.000 0.000 0.000) 0.000 4.418 ( 0.000 0.000 0.000) 0.000 4.726 ( 0.000 -0.000 0.000) 0.000 4.726 ( -0.000 -0.000 0.000) 0.000 4.726 ( -0.000 0.000 0.000) 0.000 4.853 ( 0.000 0.000 0.000) 0.000 4.853 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/20) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.399 ( -0.000 13.664 13.664) 19.324 0.401 ( -0.000 13.757 13.757) 19.455 0.748 ( -0.000 25.483 25.483) 36.038 1.560 ( 0.000 -0.148 -0.148) 0.209 1.571 ( 0.000 -0.087 -0.087) 0.123 1.575 ( 0.000 -0.884 -0.884) 1.250 1.632 ( 0.000 -0.286 -0.286) 0.404 1.636 ( -0.000 0.047 0.047) 0.067 1.652 ( -0.000 0.768 0.768) 1.086 1.858 ( -0.000 0.466 0.466) 0.659 1.878 ( -0.000 0.633 0.633) 0.895 1.882 ( -0.000 0.360 0.360) 0.509 1.888 ( -0.000 0.223 0.223) 0.315 2.039 ( 0.000 -0.082 -0.082) 0.116 2.061 ( -0.000 1.346 1.346) 1.904 2.238 ( 0.000 -1.815 -1.815) 2.566 2.258 ( 0.000 -0.393 -0.393) 0.555 2.259 ( 0.000 -0.346 -0.346) 0.490 2.546 ( 0.000 -1.101 -1.101) 1.557 2.563 ( -0.000 0.104 0.104) 0.147 2.852 ( -0.000 1.333 1.333) 1.886 2.861 ( -0.000 1.769 1.769) 2.501 2.885 ( -0.000 3.352 3.352) 4.740 2.903 ( 0.000 -2.186 -2.186) 3.092 3.117 ( 0.000 -2.565 -2.565) 3.627 3.123 ( 0.000 -3.532 -3.532) 4.995 3.129 ( 0.000 -1.766 -1.766) 2.498 3.143 ( 0.000 -1.641 -1.641) 2.321 3.143 ( 0.000 -1.003 -1.003) 1.418 3.246 ( -0.000 2.140 2.140) 3.027 3.331 ( 0.000 -3.310 -3.310) 4.681 3.408 ( -0.000 0.624 0.624) 0.882 3.415 ( -0.000 1.143 1.143) 1.616 3.632 ( 0.000 -2.007 -2.007) 2.838 3.633 ( 0.000 -2.596 -2.596) 3.671 3.681 ( 0.000 -1.765 -1.765) 2.496 3.696 ( 0.000 -1.082 -1.082) 1.530 3.756 ( 0.000 -1.222 -1.222) 1.728 3.815 ( -0.000 1.629 1.629) 2.304 3.816 ( -0.000 2.285 2.285) 3.231 3.860 ( -0.000 1.388 1.388) 1.962 3.868 ( -0.000 0.836 0.836) 1.183 3.885 ( -0.000 0.519 0.519) 0.734 3.973 ( 0.000 -2.392 -2.392) 3.382 4.158 ( 0.000 -1.178 -1.178) 1.666 4.178 ( 0.000 -0.619 -0.619) 0.875 4.185 ( 0.000 -2.218 -2.218) 3.137 4.205 ( 0.000 -0.048 -0.048) 0.068 4.213 ( -0.000 1.389 1.389) 1.964 4.322 ( 0.000 -1.025 -1.025) 1.449 4.326 ( 0.000 -1.149 -1.149) 1.625 4.341 ( 0.000 -0.383 -0.383) 0.541 4.413 ( 0.000 -0.279 -0.279) 0.394 4.428 ( -0.000 0.563 0.563) 0.797 4.439 ( -0.000 1.514 1.514) 2.142 4.742 ( -0.000 0.602 0.602) 0.851 4.752 ( -0.000 0.074 0.074) 0.105 4.754 ( -0.000 1.527 1.527) 2.159 4.847 ( 0.000 -0.252 -0.252) 0.356 4.864 ( -0.000 0.692 0.692) 0.979 ======================= Grid point 2 (3/20) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( -0.000 12.334 12.334) 17.443 0.779 ( -0.000 12.534 12.534) 17.726 1.430 ( -0.000 20.897 20.897) 29.553 1.511 ( 0.000 -2.971 -2.971) 4.202 1.517 ( 0.000 -3.557 -3.557) 5.031 1.566 ( -0.000 0.241 0.241) 0.341 1.613 ( 0.000 -1.052 -1.052) 1.488 1.676 ( -0.000 0.971 0.971) 1.373 1.679 ( -0.000 2.343 2.343) 3.313 1.854 ( 0.000 -0.493 -0.493) 0.698 1.874 ( 0.000 -0.401 -0.401) 0.567 1.907 ( -0.000 0.944 0.944) 1.334 1.918 ( -0.000 1.217 1.217) 1.721 2.051 ( -0.000 1.067 1.067) 1.509 2.110 ( -0.000 1.378 1.378) 1.948 2.177 ( 0.000 -1.617 -1.617) 2.287 2.239 ( 0.000 -1.007 -1.007) 1.424 2.245 ( 0.000 -0.512 -0.512) 0.724 2.526 ( -0.000 0.067 0.067) 0.095 2.583 ( -0.000 1.079 1.079) 1.526 2.829 ( 0.000 -2.784 -2.784) 3.937 2.885 ( -0.000 0.338 0.338) 0.477 2.906 ( -0.000 0.503 0.503) 0.712 2.975 ( -0.000 0.384 0.384) 0.543 3.016 ( 0.000 -2.422 -2.422) 3.426 3.046 ( -0.000 0.147 0.147) 0.208 3.064 ( 0.000 -2.173 -2.173) 3.073 3.115 ( 0.000 -0.381 -0.381) 0.538 3.118 ( 0.000 -1.189 -1.189) 1.681 3.247 ( 0.000 -1.939 -1.939) 2.742 3.306 ( -0.000 1.770 1.770) 2.503 3.403 ( 0.000 -0.980 -0.980) 1.386 3.439 ( -0.000 0.042 0.042) 0.059 3.518 ( 0.000 -5.311 -5.311) 7.511 3.574 ( 0.000 -1.742 -1.742) 2.464 3.619 ( 0.000 -2.057 -2.057) 2.910 3.633 ( 0.000 -3.215 -3.215) 4.547 3.730 ( -0.000 0.003 0.003) 0.004 3.790 ( 0.000 -2.254 -2.254) 3.188 3.854 ( 0.000 -1.117 -1.117) 1.580 3.887 ( -0.000 0.806 0.806) 1.140 3.922 ( -0.000 2.743 2.743) 3.880 3.937 ( -0.000 2.158 2.158) 3.052 3.962 ( -0.000 1.857 1.857) 2.626 4.107 ( 0.000 -1.936 -1.936) 2.737 4.137 ( 0.000 -0.606 -0.606) 0.857 4.142 ( 0.000 -1.624 -1.624) 2.297 4.196 ( 0.000 -1.141 -1.141) 1.614 4.241 ( -0.000 0.834 0.834) 1.180 4.299 ( 0.000 -0.714 -0.714) 1.010 4.305 ( 0.000 -0.222 -0.222) 0.314 4.324 ( 0.000 -0.768 -0.768) 1.087 4.408 ( -0.000 0.081 0.081) 0.114 4.440 ( -0.000 0.148 0.148) 0.209 4.499 ( -0.000 2.529 2.529) 3.577 4.719 ( 0.000 -1.683 -1.683) 2.380 4.779 ( -0.000 1.089 1.089) 1.540 4.793 ( -0.000 1.047 1.047) 1.481 4.851 ( -0.000 0.600 0.600) 0.849 4.885 ( -0.000 0.575 0.575) 0.813 ======================= Grid point 3 (4/20) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( -0.000 10.156 10.156) 14.363 1.108 ( -0.000 10.341 10.341) 14.624 1.352 ( 0.000 -7.211 -7.211) 10.197 1.366 ( 0.000 -7.117 -7.117) 10.065 1.567 ( -0.000 0.179 0.179) 0.253 1.581 ( 0.000 -0.902 -0.902) 1.276 1.706 ( -0.000 1.522 1.522) 2.152 1.729 ( -0.000 0.523 0.523) 0.740 1.845 ( -0.000 0.061 0.061) 0.087 1.858 ( 0.000 -0.505 -0.505) 0.714 1.893 ( -0.000 4.035 4.035) 5.707 1.917 ( 0.000 -0.063 -0.063) 0.089 2.014 ( -0.000 9.978 9.978) 14.112 2.095 ( -0.000 1.635 1.635) 2.312 2.119 ( 0.000 -0.033 -0.033) 0.047 2.167 ( -0.000 0.094 0.094) 0.133 2.199 ( 0.000 -1.591 -1.591) 2.250 2.219 ( 0.000 -2.392 -2.392) 3.383 2.557 ( -0.000 1.829 1.829) 2.587 2.597 ( 0.000 -0.535 -0.535) 0.756 2.775 ( -0.000 0.007 0.007) 0.009 2.843 ( 0.000 -2.893 -2.893) 4.091 2.888 ( 0.000 -0.711 -0.711) 1.005 2.916 ( 0.000 -2.282 -2.282) 3.228 2.983 ( 0.000 -0.845 -0.845) 1.195 2.998 ( 0.000 -1.675 -1.675) 2.369 3.084 ( -0.000 0.388 0.388) 0.548 3.095 ( 0.000 -0.224 -0.224) 0.316 3.185 ( -0.000 4.411 4.411) 6.238 3.231 ( -0.000 0.790 0.790) 1.117 3.322 ( 0.000 -1.510 -1.510) 2.135 3.344 ( 0.000 -3.844 -3.844) 5.436 3.410 ( 0.000 -0.351 -0.351) 0.496 3.412 ( 0.000 -0.265 -0.265) 0.375 3.523 ( 0.000 -1.759 -1.759) 2.488 3.538 ( 0.000 -2.789 -2.789) 3.944 3.627 ( -0.000 2.459 2.459) 3.477 3.710 ( 0.000 -2.904 -2.904) 4.107 3.756 ( -0.000 1.233 1.233) 1.744 3.801 ( 0.000 -1.851 -1.851) 2.618 3.921 ( -0.000 1.120 1.120) 1.584 3.946 ( 0.000 -0.486 -0.486) 0.687 4.013 ( -0.000 2.748 2.748) 3.887 4.028 ( -0.000 2.205 2.205) 3.118 4.075 ( 0.000 -0.872 -0.872) 1.233 4.087 ( 0.000 -2.256 -2.256) 3.191 4.134 ( -0.000 0.339 0.339) 0.479 4.156 ( 0.000 -1.205 -1.205) 1.705 4.267 ( -0.000 0.909 0.909) 1.286 4.284 ( 0.000 -0.258 -0.258) 0.366 4.298 ( 0.000 -0.359 -0.359) 0.508 4.301 ( 0.000 -0.764 -0.764) 1.080 4.419 ( -0.000 0.574 0.574) 0.811 4.435 ( 0.000 -0.449 -0.449) 0.634 4.577 ( -0.000 2.822 2.822) 3.990 4.656 ( 0.000 -2.599 -2.599) 3.675 4.804 ( -0.000 0.590 0.590) 0.834 4.811 ( -0.000 0.171 0.171) 0.242 4.875 ( -0.000 0.843 0.843) 1.192 4.891 ( 0.000 -0.199 -0.199) 0.281 ======================= Grid point 8 (5/20) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( 7.390 7.390 14.803) 18.121 0.680 ( 7.487 7.487 15.010) 18.368 1.259 ( 13.164 13.164 26.606) 32.473 1.547 ( -1.092 -1.092 -1.342) 2.046 1.548 ( -0.497 -0.497 -1.964) 2.086 1.567 ( -1.133 -1.133 -0.569) 1.701 1.603 ( -1.444 -1.444 -0.442) 2.090 1.664 ( 0.560 0.560 0.415) 0.894 1.664 ( 0.948 0.948 1.236) 1.824 1.866 ( 0.573 0.573 -0.677) 1.056 1.873 ( 0.281 0.281 -0.817) 0.908 1.897 ( 0.223 0.223 0.782) 0.844 1.901 ( 0.017 0.017 1.655) 1.655 2.052 ( 1.367 1.367 0.634) 2.034 2.095 ( 0.080 0.080 3.205) 3.207 2.206 ( -1.180 -1.180 -2.311) 2.851 2.219 ( -0.541 -0.541 -1.701) 1.866 2.261 ( -1.905 -1.905 1.323) 3.002 2.537 ( 0.780 0.780 -0.732) 1.324 2.569 ( 0.022 0.022 1.249) 1.250 2.853 ( -1.606 -1.606 -2.866) 3.657 2.873 ( 0.464 0.464 0.854) 1.077 2.907 ( 2.336 2.336 0.336) 3.320 2.952 ( 0.797 0.797 3.376) 3.559 3.047 ( -1.724 -1.724 -3.343) 4.138 3.050 ( -1.473 -1.473 -3.469) 4.046 3.093 ( -1.032 -1.032 -2.468) 2.867 3.100 ( -0.128 -0.128 -2.195) 2.203 3.133 ( -1.209 -1.209 0.577) 1.805 3.256 ( -2.741 -2.741 -2.647) 4.694 3.303 ( 2.254 2.254 1.996) 3.761 3.421 ( 1.132 1.132 -1.107) 1.947 3.429 ( 1.002 1.002 0.098) 1.420 3.571 ( -1.716 -1.716 -3.383) 4.164 3.579 ( -2.177 -2.177 -3.308) 4.519 3.644 ( -1.519 -1.519 -2.724) 3.469 3.648 ( -1.353 -1.353 -4.075) 4.502 3.714 ( -1.241 -1.241 -2.527) 3.077 3.825 ( 0.452 0.452 -0.221) 0.676 3.833 ( -1.947 -1.947 -0.309) 2.771 3.880 ( 1.910 1.910 -1.032) 2.892 3.909 ( 1.720 1.720 2.132) 3.235 3.928 ( 0.834 0.834 4.124) 4.290 3.951 ( -0.234 -0.234 2.100) 2.126 4.118 ( -1.170 -1.170 -2.970) 3.400 4.149 ( -0.798 -0.798 -1.647) 1.996 4.153 ( -2.521 -2.521 0.041) 3.565 4.187 ( -1.644 -1.644 1.314) 2.670 4.251 ( 1.828 1.828 -0.161) 2.590 4.294 ( -0.401 -0.401 -1.959) 2.039 4.304 ( -0.341 -0.341 -1.256) 1.345 4.329 ( -1.677 -1.677 0.180) 2.379 4.426 ( 1.895 1.895 -0.935) 2.838 4.432 ( 1.950 1.950 -0.368) 2.783 4.483 ( 0.589 0.589 3.317) 3.420 4.744 ( -0.605 -0.605 0.151) 0.868 4.757 ( 0.213 0.213 -0.546) 0.623 4.782 ( 0.247 0.247 1.888) 1.920 4.844 ( 1.546 1.546 -0.878) 2.356 4.885 ( -0.432 -0.432 1.982) 2.074 ======================= Grid point 9 (6/20) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( 4.245 8.302 12.550) 15.635 1.000 ( 4.379 8.526 12.984) 16.139 1.455 ( 1.000 -5.448 -4.407) 7.078 1.473 ( 1.150 -5.574 -3.772) 6.828 1.544 ( -2.247 0.592 -1.409) 2.718 1.581 ( -2.392 -0.493 -0.876) 2.594 1.677 ( -0.536 0.703 0.789) 1.185 1.696 ( -1.489 1.203 1.691) 2.554 1.773 ( 2.348 8.622 14.470) 17.007 1.856 ( 1.341 0.133 -0.695) 1.516 1.875 ( 1.021 1.240 -0.292) 1.633 1.906 ( -0.395 0.192 -0.875) 0.979 1.941 ( 2.271 4.437 4.147) 6.484 2.092 ( 0.866 0.352 2.960) 3.105 2.123 ( -0.927 -1.494 1.231) 2.147 2.176 ( 0.520 -0.579 1.256) 1.477 2.204 ( -1.560 -0.465 -0.016) 1.628 2.244 ( -1.299 -2.322 0.720) 2.756 2.551 ( 1.601 0.993 1.144) 2.204 2.596 ( -0.003 0.593 0.950) 1.120 2.790 ( -0.410 -1.641 -1.744) 2.430 2.871 ( 0.025 -0.698 -1.984) 2.103 2.886 ( -0.760 -0.600 -2.632) 2.804 2.927 ( -2.594 -1.837 -2.660) 4.145 3.004 ( 1.724 -0.366 -2.676) 3.204 3.016 ( -0.297 -0.962 -3.026) 3.189 3.066 ( -1.147 0.598 0.316) 1.332 3.109 ( 1.959 0.420 0.880) 2.188 3.149 ( 0.758 1.875 3.707) 4.223 3.218 ( -1.833 -0.735 1.624) 2.557 3.343 ( 2.079 1.186 -0.488) 2.443 3.396 ( 1.957 -0.671 -2.468) 3.220 3.428 ( 0.255 -1.708 -1.565) 2.331 3.458 ( 1.367 -4.316 -3.678) 5.833 3.521 ( -2.587 -0.175 -2.352) 3.501 3.564 ( -1.313 -1.330 -4.368) 4.751 3.589 ( -1.208 -0.131 -1.091) 1.633 3.675 ( -4.219 1.029 -2.656) 5.090 3.761 ( -1.175 -1.838 -3.717) 4.310 3.820 ( 0.436 -1.091 -0.172) 1.188 3.904 ( 2.151 3.403 -0.828) 4.110 3.953 ( 2.274 2.075 -0.858) 3.196 3.993 ( 0.443 0.276 4.009) 4.043 4.011 ( 0.261 0.684 3.938) 4.005 4.072 ( -0.924 -0.351 -1.252) 1.595 4.114 ( -2.080 -2.884 0.126) 3.557 4.131 ( -0.426 0.012 -0.183) 0.464 4.182 ( -0.586 -2.459 1.241) 2.816 4.254 ( -0.162 0.394 -0.592) 0.729 4.267 ( -2.115 -0.585 -0.765) 2.324 4.284 ( -1.331 -0.558 -0.574) 1.553 4.304 ( -2.136 -1.935 0.069) 2.883 4.438 ( 3.713 1.851 -0.849) 4.235 4.460 ( 3.035 1.774 -0.314) 3.529 4.547 ( 0.937 1.971 3.111) 3.800 4.701 ( 1.296 -2.668 -2.081) 3.623 4.765 ( -2.606 1.764 -0.710) 3.226 4.807 ( -0.473 -0.474 1.659) 1.789 4.866 ( 1.309 1.701 0.300) 2.167 4.899 ( 0.031 -0.553 0.908) 1.063 ======================= Grid point 10 (7/20) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.245 ( 2.097 -1.079 1.079) 2.593 1.249 ( 2.221 -1.323 1.323) 2.905 1.290 ( 2.809 -1.147 1.147) 3.244 1.302 ( 3.386 -1.910 1.910) 4.331 1.536 ( -3.263 1.691 -1.691) 4.046 1.572 ( -1.626 -0.189 0.189) 1.648 1.689 ( -2.757 0.485 -0.485) 2.841 1.717 ( -1.906 -0.858 0.858) 2.259 1.851 ( 0.700 0.370 -0.370) 0.874 1.853 ( 0.535 0.233 -0.233) 0.628 1.894 ( -1.115 1.476 -1.476) 2.366 1.897 ( -0.899 1.005 -1.005) 1.682 2.111 ( -0.959 -1.395 1.395) 2.194 2.127 ( -0.703 -2.051 2.051) 2.984 2.174 ( 1.463 -1.336 1.336) 2.390 2.175 ( 1.492 -1.513 1.513) 2.609 2.191 ( 0.185 -0.963 0.963) 1.375 2.194 ( 0.862 -1.158 1.158) 1.850 2.586 ( 0.445 -0.094 0.094) 0.464 2.592 ( 0.698 -0.451 0.451) 0.946 2.797 ( 0.671 0.654 -0.654) 1.142 2.807 ( 1.144 -0.282 0.282) 1.212 2.872 ( -1.909 0.786 -0.786) 2.209 2.879 ( -1.081 0.153 -0.153) 1.102 2.966 ( 0.673 1.703 -1.703) 2.500 2.976 ( 0.132 0.864 -0.864) 1.228 3.078 ( -1.256 -0.038 0.038) 1.257 3.103 ( 0.176 -1.264 1.264) 1.796 3.236 ( 0.722 0.656 -0.656) 1.175 3.265 ( 2.220 -0.945 0.945) 2.591 3.308 ( 0.586 0.281 -0.281) 0.708 3.322 ( 1.809 -0.813 0.813) 2.144 3.412 ( 0.039 0.818 -0.818) 1.157 3.418 ( 1.271 0.288 -0.288) 1.335 3.495 ( -1.283 1.214 -1.214) 2.143 3.501 ( 0.057 0.548 -0.548) 0.777 3.631 ( -2.749 0.941 -0.941) 3.054 3.637 ( -4.110 0.733 -0.733) 4.239 3.715 ( -1.887 4.115 -4.115) 6.118 3.809 ( 1.557 -1.410 1.410) 2.530 3.934 ( 2.053 1.970 -1.970) 3.461 3.948 ( 2.365 1.253 -1.253) 2.956 4.045 ( -1.219 -1.016 1.016) 1.884 4.046 ( -0.362 -0.442 0.442) 0.723 4.067 ( 0.138 -0.598 0.598) 0.857 4.076 ( -0.356 -1.177 1.177) 1.702 4.146 ( 0.231 -0.847 0.847) 1.221 4.153 ( 0.269 -1.051 1.051) 1.510 4.255 ( -2.613 0.407 -0.407) 2.675 4.267 ( -2.289 -0.087 0.087) 2.292 4.269 ( -1.655 -0.385 0.385) 1.742 4.284 ( -2.568 -1.548 1.548) 3.375 4.447 ( 3.952 1.542 -1.542) 4.514 4.469 ( 3.826 0.279 -0.279) 3.846 4.624 ( 1.133 0.147 -0.147) 1.152 4.626 ( 1.321 -0.208 0.208) 1.353 4.774 ( -2.827 1.441 -1.441) 3.485 4.815 ( -0.657 -1.258 1.258) 1.896 4.888 ( 0.602 0.222 -0.222) 0.679 4.896 ( 0.637 -0.255 0.255) 0.732 ======================= Grid point 17 (8/20) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( 4.966 4.966 9.855) 12.101 1.245 ( 5.074 5.074 10.397) 12.632 1.413 ( -2.190 -2.190 -3.434) 4.625 1.417 ( -1.384 -1.384 -3.481) 3.994 1.472 ( -1.650 -1.650 -4.165) 4.774 1.493 ( -2.534 -2.534 -3.650) 5.116 1.686 ( -1.797 -1.797 2.081) 3.284 1.693 ( -1.278 -1.278 2.132) 2.794 1.853 ( 0.642 0.642 0.540) 1.056 1.860 ( 0.769 0.769 -1.006) 1.481 1.868 ( 0.122 0.122 -2.715) 2.720 1.876 ( 0.184 0.184 -0.525) 0.586 2.117 ( -0.612 -0.612 3.686) 3.787 2.132 ( -1.692 -1.692 2.774) 3.663 2.161 ( 3.035 3.035 6.998) 8.210 2.198 ( -0.926 -0.926 1.282) 1.833 2.213 ( -0.217 -0.217 1.740) 1.767 2.234 ( -1.256 -1.256 0.386) 1.818 2.587 ( 0.701 0.701 1.381) 1.700 2.606 ( -0.375 -0.375 0.267) 0.594 2.789 ( 1.448 1.448 0.729) 2.174 2.840 ( 0.025 0.025 -2.392) 2.392 2.840 ( 0.027 0.027 -1.207) 1.208 2.871 ( -1.311 -1.311 -1.020) 2.116 2.966 ( 1.422 1.422 -3.921) 4.407 2.974 ( 0.021 0.021 -2.431) 2.431 3.069 ( -0.819 -0.819 2.106) 2.403 3.117 ( -1.955 -1.955 -0.643) 2.839 3.219 ( 2.584 2.584 3.034) 4.750 3.276 ( 1.962 1.962 3.423) 4.406 3.326 ( -0.279 -0.279 -3.292) 3.315 3.373 ( 0.662 0.662 -1.604) 1.857 3.395 ( -0.883 -0.883 -2.413) 2.717 3.450 ( -1.091 -1.091 -3.200) 3.553 3.456 ( 0.433 0.433 0.278) 0.673 3.504 ( -1.076 -1.076 -1.218) 1.950 3.575 ( 0.526 0.526 0.317) 0.809 3.587 ( 0.228 0.228 -3.439) 3.454 3.677 ( -0.810 -0.810 -4.415) 4.561 3.834 ( -0.774 -0.774 1.307) 1.705 3.932 ( 3.625 3.625 -1.238) 5.274 3.962 ( 2.476 2.476 -3.130) 4.697 4.040 ( -0.606 -0.606 2.524) 2.666 4.042 ( -0.419 -0.419 0.176) 0.618 4.067 ( -0.123 -0.123 1.708) 1.717 4.089 ( -1.556 -1.556 0.112) 2.204 4.149 ( 0.434 0.434 2.745) 2.813 4.191 ( -1.490 -1.490 0.676) 2.212 4.217 ( -1.269 -1.269 -1.591) 2.398 4.242 ( -1.486 -1.486 1.654) 2.674 4.261 ( -1.403 -1.403 -0.126) 1.989 4.276 ( -2.944 -2.944 1.447) 4.407 4.474 ( 3.388 3.388 -1.507) 5.022 4.490 ( 2.505 2.505 -1.701) 3.930 4.614 ( 2.112 2.112 3.038) 4.260 4.688 ( -0.164 -0.164 -2.543) 2.554 4.710 ( -1.156 -1.156 -1.310) 2.094 4.820 ( -1.391 -1.391 1.929) 2.756 4.889 ( 1.059 1.059 0.295) 1.527 4.904 ( -0.070 -0.070 -0.256) 0.274 ======================= Grid point 64 (9/20) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( 9.559 9.559 9.559) 16.557 0.932 ( 9.559 9.559 9.559) 16.557 1.511 ( -1.292 -1.292 -1.292) 2.238 1.529 ( -1.530 -1.530 -1.530) 2.650 1.529 ( -1.530 -1.530 -1.530) 2.650 1.552 ( -1.579 -1.579 -1.579) 2.734 1.666 ( -0.631 -0.631 -0.631) 1.092 1.666 ( -0.631 -0.631 -0.631) 1.092 1.668 ( 12.510 12.510 12.510) 21.669 1.887 ( 0.092 0.092 0.092) 0.159 1.887 ( 0.092 0.092 0.092) 0.159 1.891 ( 0.159 0.159 0.159) 0.276 1.928 ( 3.305 3.305 3.305) 5.724 2.097 ( 0.458 0.458 0.458) 0.793 2.097 ( 0.458 0.458 0.458) 0.793 2.180 ( -0.744 -0.744 -0.744) 1.289 2.180 ( -0.744 -0.744 -0.744) 1.289 2.227 ( -0.337 -0.337 -0.337) 0.583 2.573 ( 0.856 0.856 0.856) 1.482 2.573 ( 0.856 0.856 0.856) 1.482 2.803 ( -1.654 -1.654 -1.654) 2.865 2.877 ( -0.295 -0.295 -0.295) 0.511 2.917 ( -2.141 -2.141 -2.141) 3.709 2.917 ( -2.141 -2.141 -2.141) 3.709 3.040 ( -0.097 -0.097 -0.097) 0.167 3.040 ( -0.097 -0.097 -0.097) 0.167 3.049 ( -1.678 -1.678 -1.678) 2.906 3.129 ( 2.464 2.464 2.464) 4.268 3.129 ( 2.464 2.464 2.464) 4.268 3.175 ( -2.446 -2.446 -2.446) 4.237 3.372 ( 1.785 1.785 1.785) 3.091 3.442 ( 0.011 0.011 0.011) 0.020 3.442 ( 0.011 0.011 0.011) 0.020 3.505 ( -2.765 -2.765 -2.765) 4.788 3.505 ( -2.765 -2.765 -2.765) 4.788 3.584 ( -3.038 -3.038 -3.038) 5.262 3.589 ( -2.068 -2.068 -2.068) 3.581 3.671 ( -1.445 -1.445 -1.445) 2.503 3.787 ( -1.765 -1.765 -1.765) 3.058 3.787 ( -1.765 -1.765 -1.765) 3.058 3.949 ( 1.186 1.186 1.186) 2.054 3.966 ( 2.324 2.324 2.324) 4.026 3.966 ( 2.324 2.324 2.324) 4.026 3.992 ( 2.502 2.502 2.502) 4.334 4.078 ( -1.503 -1.503 -1.503) 2.603 4.078 ( -1.503 -1.503 -1.503) 2.603 4.147 ( -0.404 -0.404 -0.404) 0.700 4.147 ( -0.404 -0.404 -0.404) 0.700 4.270 ( -1.538 -1.538 -1.538) 2.664 4.270 ( -1.538 -1.538 -1.538) 2.664 4.272 ( -0.401 -0.401 -0.401) 0.694 4.273 ( -1.781 -1.781 -1.781) 3.086 4.487 ( 1.642 1.642 1.642) 2.844 4.487 ( 1.642 1.642 1.642) 2.844 4.523 ( 2.455 2.455 2.455) 4.253 4.733 ( -0.281 -0.281 -0.281) 0.487 4.766 ( -0.479 -0.479 -0.479) 0.829 4.766 ( -0.479 -0.479 -0.479) 0.829 4.884 ( 0.730 0.730 0.730) 1.265 4.884 ( 0.730 0.730 0.730) 1.265 ======================= Grid point 65 (10/20) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( 6.069 8.251 8.251) 13.153 1.201 ( 5.678 8.612 8.612) 13.437 1.406 ( 3.442 -5.536 -5.536) 8.552 1.424 ( 3.270 -5.624 -5.624) 8.600 1.515 ( -3.712 0.189 0.189) 3.721 1.529 ( -3.665 -0.675 -0.675) 3.787 1.648 ( -4.208 -0.271 -0.271) 4.226 1.648 ( -3.658 -0.260 -0.260) 3.677 1.845 ( 0.283 1.774 1.774) 2.524 1.871 ( 0.865 -0.659 -0.659) 1.271 1.885 ( -0.603 -0.095 -0.095) 0.617 1.892 ( -1.196 -0.360 -0.360) 1.300 2.092 ( 0.104 0.489 0.489) 0.699 2.093 ( -1.063 -0.179 -0.179) 1.093 2.131 ( 4.611 6.496 6.496) 10.279 2.186 ( 0.615 0.506 0.506) 0.943 2.189 ( 1.104 0.414 0.414) 1.250 2.222 ( -0.106 -0.405 -0.405) 0.583 2.585 ( 0.962 0.602 0.602) 1.285 2.598 ( -0.269 0.054 0.054) 0.280 2.790 ( 1.284 1.384 1.384) 2.340 2.853 ( 0.437 -1.920 -1.920) 2.750 2.862 ( -0.773 -0.426 -0.426) 0.980 2.872 ( -1.589 -1.080 -1.080) 2.204 2.994 ( 0.397 -1.340 -1.340) 1.936 3.004 ( 0.921 -1.823 -1.823) 2.737 3.048 ( -2.240 0.973 0.973) 2.629 3.101 ( -0.963 -2.375 -2.375) 3.494 3.238 ( 2.252 4.031 4.031) 6.130 3.244 ( 3.293 4.335 4.335) 6.959 3.364 ( 1.373 -2.819 -2.819) 4.216 3.377 ( 1.666 -3.670 -3.670) 5.452 3.425 ( -0.037 -0.353 -0.353) 0.501 3.438 ( 0.405 -1.288 -1.288) 1.866 3.470 ( -3.606 0.001 0.001) 3.606 3.502 ( -3.346 -2.244 -2.244) 4.612 3.577 ( -0.818 1.491 1.491) 2.261 3.631 ( -0.678 -1.679 -1.679) 2.469 3.736 ( -3.010 -0.514 -0.514) 3.096 3.753 ( -3.518 -1.232 -1.232) 3.926 3.982 ( 3.590 1.212 1.212) 3.978 4.008 ( 2.885 -0.360 -0.360) 2.929 4.026 ( 2.262 1.024 1.024) 2.686 4.040 ( 0.246 1.871 1.871) 2.657 4.056 ( -0.156 -0.205 -0.205) 0.329 4.078 ( -0.059 0.578 0.578) 0.820 4.135 ( 0.247 0.326 0.326) 0.523 4.151 ( -0.469 -0.183 -0.183) 0.536 4.219 ( -2.513 -1.037 -1.037) 2.910 4.224 ( -2.649 -1.155 -1.155) 3.112 4.241 ( -3.439 -0.812 -0.812) 3.625 4.246 ( -2.144 -1.088 -1.088) 2.640 4.515 ( 3.479 0.683 0.683) 3.610 4.521 ( 3.004 0.440 0.440) 3.068 4.605 ( 2.061 3.057 3.057) 4.790 4.689 ( 2.171 -2.631 -2.631) 4.307 4.756 ( -2.346 0.472 0.472) 2.439 4.768 ( -2.500 -0.196 -0.196) 2.515 4.897 ( 0.792 0.413 0.413) 0.983 4.902 ( 0.369 0.182 0.182) 0.451 ======================= Grid point 69 (11/20) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( 18.866 -0.000 -0.000) 18.866 0.560 ( 18.866 -0.000 -0.000) 18.866 1.044 ( 34.529 -0.000 -0.000) 34.529 1.556 ( -0.472 0.000 0.000) 0.472 1.556 ( -0.472 0.000 0.000) 0.472 1.608 ( 1.326 -0.000 -0.000) 1.326 1.630 ( -0.623 0.000 0.000) 0.623 1.630 ( -0.623 0.000 0.000) 0.623 1.647 ( 0.187 -0.000 -0.000) 0.187 1.863 ( -0.064 0.000 0.000) 0.064 1.872 ( -0.946 0.000 0.000) 0.946 1.892 ( 0.954 -0.000 -0.000) 0.954 1.892 ( 0.954 -0.000 -0.000) 0.954 2.033 ( 1.261 -0.000 -0.000) 1.261 2.095 ( 3.213 -0.000 -0.000) 3.213 2.226 ( -1.812 0.000 0.000) 1.812 2.226 ( -1.812 0.000 0.000) 1.812 2.291 ( 1.713 -0.000 -0.000) 1.713 2.529 ( -1.145 0.000 0.000) 1.145 2.570 ( 0.429 -0.000 -0.000) 0.429 2.863 ( 1.303 -0.000 -0.000) 1.303 2.863 ( 1.303 -0.000 -0.000) 1.303 2.881 ( -2.989 0.000 0.000) 2.989 2.931 ( 4.720 -0.000 -0.000) 4.720 3.080 ( -5.202 0.000 0.000) 5.202 3.080 ( -5.202 0.000 0.000) 5.202 3.106 ( -2.817 0.000 0.000) 2.817 3.106 ( -2.817 0.000 0.000) 2.817 3.151 ( 0.120 -0.000 -0.000) 0.120 3.275 ( 3.457 -0.000 -0.000) 3.457 3.301 ( -4.086 0.000 0.000) 4.086 3.402 ( -0.721 0.000 0.000) 0.721 3.402 ( -0.721 0.000 0.000) 0.721 3.600 ( -3.372 0.000 0.000) 3.372 3.600 ( -3.372 0.000 0.000) 3.372 3.666 ( -4.434 0.000 0.000) 4.434 3.686 ( -1.349 0.000 0.000) 1.349 3.728 ( -2.796 0.000 0.000) 2.796 3.805 ( -0.694 0.000 0.000) 0.694 3.805 ( -0.694 0.000 0.000) 0.694 3.881 ( 2.449 -0.000 -0.000) 2.449 3.928 ( 4.509 -0.000 -0.000) 4.509 3.928 ( 4.509 -0.000 -0.000) 4.509 3.952 ( -4.916 0.000 0.000) 4.916 4.129 ( -2.730 0.000 0.000) 2.730 4.190 ( -1.162 0.000 0.000) 1.162 4.191 ( 0.370 -0.000 -0.000) 0.370 4.191 ( 0.370 -0.000 -0.000) 0.370 4.219 ( 2.119 -0.000 -0.000) 2.119 4.296 ( -2.153 0.000 0.000) 2.153 4.296 ( -2.153 0.000 0.000) 2.153 4.358 ( 0.415 -0.000 -0.000) 0.415 4.400 ( -1.408 0.000 0.000) 1.408 4.400 ( -1.408 0.000 0.000) 1.408 4.476 ( 3.140 -0.000 -0.000) 3.140 4.756 ( 1.531 -0.000 -0.000) 1.531 4.756 ( 1.531 -0.000 -0.000) 1.531 4.773 ( 1.239 -0.000 -0.000) 1.239 4.815 ( -2.483 0.000 0.000) 2.483 4.894 ( 2.013 -0.000 -0.000) 2.013 ======================= Grid point 72 (12/20) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.345 ( 1.057 1.057 -1.933) 2.444 1.345 ( 1.641 1.641 -0.765) 2.444 1.394 ( 1.556 1.556 -1.556) 2.695 1.425 ( 0.136 0.136 -0.136) 0.235 1.444 ( 0.434 0.434 -1.317) 1.453 1.444 ( 1.022 1.022 -0.140) 1.453 1.613 ( -3.357 -3.357 2.614) 5.420 1.613 ( -2.862 -2.862 3.605) 5.420 1.869 ( -0.151 -0.151 -0.489) 0.534 1.869 ( 0.276 0.276 0.365) 0.534 1.871 ( -0.155 -0.155 0.155) 0.268 1.874 ( 0.184 0.184 -0.184) 0.318 2.087 ( -0.851 -0.851 0.602) 1.345 2.087 ( -0.685 -0.685 0.933) 1.345 2.198 ( 0.683 0.683 -0.683) 1.182 2.209 ( 0.118 0.118 -0.118) 0.204 2.217 ( -0.230 -0.230 -0.323) 0.458 2.217 ( 0.138 0.138 0.415) 0.458 2.595 ( -0.245 -0.245 -0.009) 0.346 2.595 ( -0.076 -0.076 0.329) 0.346 2.843 ( 0.778 0.778 -0.778) 1.348 2.844 ( -0.347 -0.347 -1.050) 1.159 2.844 ( 0.584 0.584 0.813) 1.159 2.849 ( 0.498 0.498 -0.498) 0.862 2.983 ( 1.170 1.170 -1.170) 2.027 3.015 ( 1.300 1.300 -1.300) 2.252 3.046 ( -2.322 -2.322 -0.308) 3.298 3.046 ( -0.568 -0.568 3.198) 3.298 3.308 ( 2.835 2.835 -2.835) 4.911 3.330 ( 0.898 0.898 -1.015) 1.626 3.330 ( 0.976 0.976 -0.859) 1.626 3.388 ( -0.178 -0.178 -0.947) 0.980 3.388 ( 0.572 0.572 0.553) 0.980 3.403 ( -1.448 -1.448 1.448) 2.507 3.448 ( -2.079 -2.079 0.728) 3.029 3.448 ( -1.178 -1.178 2.529) 3.029 3.612 ( 1.144 1.144 -2.519) 2.994 3.612 ( 2.061 2.061 -0.686) 2.994 3.660 ( -0.195 -0.195 0.195) 0.338 3.740 ( -4.523 -4.523 4.523) 7.833 4.021 ( 1.443 1.443 -2.186) 2.991 4.021 ( 1.939 1.939 -1.196) 2.991 4.055 ( 1.153 1.153 -1.153) 1.998 4.068 ( -0.119 -0.119 -0.734) 0.753 4.068 ( 0.449 0.449 0.404) 0.753 4.070 ( 1.697 1.697 -1.697) 2.939 4.159 ( -0.648 -0.648 0.029) 0.917 4.159 ( -0.236 -0.236 0.854) 0.917 4.179 ( -0.597 -0.597 0.597) 1.033 4.187 ( -2.356 -2.356 2.356) 4.081 4.204 ( -2.152 -2.152 0.996) 3.202 4.204 ( -1.381 -1.381 2.538) 3.202 4.546 ( 1.213 1.213 -1.451) 2.246 4.546 ( 1.371 1.371 -1.133) 2.246 4.684 ( 1.143 1.143 -1.143) 1.980 4.687 ( -0.357 -0.357 -2.425) 2.477 4.687 ( 1.497 1.497 1.285) 2.477 4.762 ( -2.486 -2.486 2.486) 4.305 4.906 ( 0.099 0.099 -0.227) 0.266 4.906 ( 0.184 0.184 -0.057) 0.266 ======================= Grid point 77 (13/20) ======================= q-point: (-0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( 16.293 -5.169 -0.000) 17.093 0.861 ( 16.315 -5.509 -0.000) 17.220 1.515 ( -0.965 3.370 0.000) 3.505 1.541 ( 0.628 1.747 0.000) 1.856 1.561 ( -0.548 2.123 0.000) 2.193 1.578 ( 21.637 -7.022 -0.000) 22.747 1.613 ( -0.498 0.682 0.000) 0.845 1.663 ( 0.518 -1.777 -0.000) 1.851 1.679 ( 3.307 -3.138 -0.000) 4.559 1.844 ( -1.708 -0.194 0.000) 1.719 1.858 ( -1.150 -0.129 0.000) 1.158 1.898 ( -0.856 -0.326 0.000) 0.916 1.907 ( -0.597 -1.312 -0.000) 1.441 2.082 ( 4.847 -0.133 -0.000) 4.849 2.144 ( 3.530 0.489 -0.000) 3.564 2.195 ( 0.361 1.913 0.000) 1.947 2.214 ( 0.063 -0.370 -0.000) 0.375 2.300 ( 1.707 2.452 -0.000) 2.988 2.529 ( 0.966 -0.402 -0.000) 1.046 2.586 ( 1.327 -0.569 -0.000) 1.444 2.825 ( -2.549 1.960 0.000) 3.215 2.870 ( -1.731 -0.552 0.000) 1.817 2.879 ( -1.975 -1.542 0.000) 2.506 2.974 ( -1.164 0.893 0.000) 1.467 2.992 ( -4.677 1.212 0.000) 4.832 3.015 ( -3.575 -1.344 0.000) 3.819 3.074 ( 0.780 0.702 -0.000) 1.049 3.081 ( 0.119 -0.098 -0.000) 0.155 3.152 ( 0.873 0.293 -0.000) 0.921 3.251 ( -0.535 0.996 0.000) 1.131 3.316 ( 1.784 0.047 -0.000) 1.784 3.382 ( -2.203 0.110 0.000) 2.206 3.413 ( -0.919 -2.616 -0.000) 2.773 3.523 ( -4.149 4.010 0.000) 5.770 3.544 ( -3.600 0.405 0.000) 3.623 3.578 ( -6.321 0.357 0.000) 6.331 3.622 ( -3.016 3.359 0.000) 4.515 3.697 ( -2.311 -1.693 0.000) 2.865 3.784 ( -2.815 -0.477 0.000) 2.855 3.821 ( -4.100 -0.994 0.000) 4.219 3.839 ( -3.145 -0.070 0.000) 3.146 3.911 ( -0.184 -1.441 -0.000) 1.452 3.997 ( 5.394 0.572 -0.000) 5.424 4.005 ( 4.810 -0.281 -0.000) 4.818 4.092 ( -1.499 0.724 0.000) 1.665 4.140 ( -0.455 2.120 0.000) 2.169 4.182 ( -0.341 1.745 0.000) 1.778 4.219 ( 0.255 0.142 -0.000) 0.292 4.238 ( 2.004 1.020 -0.000) 2.249 4.283 ( -0.558 -0.805 0.000) 0.979 4.290 ( 0.137 -0.667 -0.000) 0.681 4.342 ( -0.518 1.519 0.000) 1.605 4.390 ( -1.104 -1.426 0.000) 1.804 4.399 ( -1.516 -2.593 0.000) 3.004 4.524 ( 3.110 -0.453 -0.000) 3.143 4.732 ( -1.370 3.039 0.000) 3.333 4.781 ( 1.008 -0.652 -0.000) 1.200 4.793 ( 0.267 -0.659 -0.000) 0.712 4.822 ( 0.566 -2.729 -0.000) 2.787 4.912 ( 1.183 0.771 -0.000) 1.412 ======================= Grid point 85 (14/20) ======================= q-point: (-0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( 12.630 -5.791 -0.000) 13.894 1.157 ( 12.707 -6.216 -0.000) 14.146 1.383 ( -4.254 8.503 0.000) 9.508 1.401 ( -4.475 9.035 0.000) 10.083 1.561 ( -0.015 -0.775 -0.000) 0.775 1.581 ( -1.151 0.932 0.000) 1.481 1.696 ( 0.728 -1.940 -0.000) 2.072 1.717 ( -0.220 -1.229 -0.000) 1.249 1.836 ( -0.646 -0.683 0.000) 0.941 1.840 ( -1.209 -1.492 0.000) 1.920 1.875 ( -1.501 -1.214 0.000) 1.930 1.887 ( -2.194 -1.184 0.000) 2.493 2.060 ( 14.506 -7.404 -0.000) 16.286 2.151 ( 4.942 1.334 -0.000) 5.119 2.164 ( 3.283 2.785 -0.000) 4.305 2.198 ( 2.919 1.152 -0.000) 3.138 2.225 ( 1.195 1.801 -0.000) 2.161 2.261 ( -0.045 5.358 0.000) 5.358 2.569 ( 2.665 -0.971 -0.000) 2.836 2.602 ( 0.283 0.803 0.000) 0.851 2.777 ( -0.276 0.331 0.000) 0.431 2.824 ( -3.873 1.227 0.000) 4.062 2.862 ( -1.013 -1.861 0.000) 2.119 2.919 ( -2.843 2.028 0.000) 3.492 2.936 ( -3.361 -1.930 0.000) 3.876 2.958 ( -4.619 -0.316 0.000) 4.630 3.097 ( 1.460 0.183 -0.000) 1.471 3.105 ( 1.494 0.569 -0.000) 1.598 3.205 ( 4.563 -2.548 -0.000) 5.227 3.251 ( 1.539 0.789 -0.000) 1.730 3.318 ( -1.216 1.027 0.000) 1.591 3.354 ( -1.648 1.940 0.000) 2.546 3.388 ( -2.489 1.816 0.000) 3.081 3.417 ( -0.596 0.094 0.000) 0.603 3.483 ( -4.220 -0.408 0.000) 4.240 3.508 ( -4.214 0.590 0.000) 4.255 3.594 ( 0.173 -4.584 -0.000) 4.587 3.696 ( -5.974 2.475 0.000) 6.467 3.710 ( -1.614 -3.633 -0.000) 3.975 3.747 ( -4.252 -1.228 0.000) 4.426 3.877 ( -1.362 -4.329 -0.000) 4.538 3.910 ( -2.815 -1.435 0.000) 3.159 4.053 ( 3.126 0.716 -0.000) 3.207 4.070 ( 1.847 0.650 -0.000) 1.958 4.074 ( 3.218 0.742 -0.000) 3.303 4.130 ( 0.906 2.854 0.000) 2.994 4.145 ( 1.003 0.852 -0.000) 1.316 4.186 ( -0.205 3.161 0.000) 3.167 4.262 ( 0.540 -1.037 -0.000) 1.169 4.280 ( -0.824 0.103 0.000) 0.831 4.300 ( 0.784 -0.018 -0.000) 0.784 4.317 ( -0.338 1.156 0.000) 1.205 4.406 ( -0.166 -1.567 -0.000) 1.576 4.414 ( -1.273 -1.736 0.000) 2.152 4.582 ( 3.019 -1.682 -0.000) 3.456 4.658 ( -2.363 3.250 0.000) 4.019 4.799 ( 0.217 -0.648 -0.000) 0.683 4.803 ( -0.194 -0.503 -0.000) 0.539 4.870 ( 1.294 -1.802 -0.000) 2.219 4.904 ( -0.329 1.227 0.000) 1.270 ======================= Grid point 86 (15/20) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 13.933 -3.115 3.115) 14.613 1.112 ( 14.128 -3.664 3.664) 15.049 1.480 ( -2.528 2.605 -2.605) 4.468 1.495 ( -2.037 2.790 -2.790) 4.441 1.525 ( -2.005 2.360 -2.360) 3.893 1.567 ( -2.059 2.331 -2.331) 3.887 1.683 ( 1.180 -1.400 1.400) 2.305 1.699 ( 1.323 -1.148 1.148) 2.094 1.824 ( -1.921 -1.362 1.362) 2.720 1.833 ( -0.644 -0.623 0.623) 1.091 1.868 ( -0.250 -0.096 0.096) 0.285 1.873 ( -3.239 0.089 -0.089) 3.241 2.002 ( 16.849 -4.984 4.984) 18.264 2.162 ( 5.813 0.607 -0.607) 5.876 2.184 ( 3.670 1.691 -1.691) 4.380 2.224 ( 3.110 0.488 -0.488) 3.185 2.225 ( 2.368 0.609 -0.609) 2.520 2.302 ( 1.271 2.739 -2.739) 4.077 2.563 ( 2.761 -0.677 0.677) 2.922 2.610 ( 1.624 0.013 -0.013) 1.624 2.786 ( -1.738 0.963 -0.963) 2.208 2.834 ( -3.340 -0.617 0.617) 3.452 2.840 ( -2.566 -0.367 0.367) 2.618 2.902 ( -4.098 0.952 -0.952) 4.314 2.949 ( -4.706 -1.546 1.546) 5.189 2.958 ( -4.053 0.568 -0.568) 4.132 3.087 ( 2.320 0.720 -0.720) 2.533 3.127 ( 2.570 -0.944 0.944) 2.896 3.179 ( 3.248 -0.698 0.698) 3.395 3.261 ( 2.196 0.529 -0.529) 2.320 3.324 ( -0.630 0.043 -0.043) 0.633 3.353 ( -2.381 -0.411 0.411) 2.451 3.422 ( -0.622 -1.267 1.267) 1.897 3.460 ( -3.602 2.084 -2.084) 4.654 3.476 ( -4.597 0.802 -0.802) 4.735 3.496 ( -3.540 -0.912 0.912) 3.767 3.573 ( -2.493 1.100 -1.100) 2.939 3.610 ( -4.374 1.454 -1.454) 4.833 3.714 ( -7.196 1.521 -1.521) 7.511 3.791 ( -2.451 -2.906 2.906) 4.785 3.824 ( -2.313 -3.934 3.934) 6.025 3.901 ( -2.777 -1.456 1.456) 3.457 4.064 ( 2.998 0.716 -0.716) 3.164 4.067 ( 4.918 0.752 -0.752) 5.032 4.081 ( 1.145 0.834 -0.834) 1.644 4.142 ( 1.896 0.244 -0.244) 1.927 4.157 ( 0.378 2.476 -2.476) 3.521 4.231 ( -0.710 -0.547 0.547) 1.050 4.238 ( 0.427 1.682 -1.682) 2.417 4.280 ( -0.435 -0.048 0.048) 0.440 4.284 ( 0.491 1.503 -1.503) 2.181 4.337 ( 0.896 1.054 -1.054) 1.740 4.378 ( -1.932 -2.673 2.673) 4.245 4.413 ( -1.151 -2.710 2.710) 4.002 4.573 ( 3.207 -0.686 0.686) 3.351 4.705 ( -1.799 1.248 -1.248) 2.520 4.751 ( -0.139 1.625 -1.625) 2.302 4.832 ( 1.438 -0.531 0.531) 1.623 4.843 ( 0.524 -2.117 2.117) 3.039 4.915 ( -0.296 0.582 -0.582) 0.874 ======================= Grid point 92 (16/20) ======================= q-point: (-0.43 0.57 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( 3.077 3.077 1.444) 4.585 1.315 ( 3.117 3.117 1.754) 4.745 1.361 ( 3.464 3.464 1.765) 5.207 1.382 ( 3.160 3.160 2.643) 5.192 1.493 ( -1.096 -1.096 -6.652) 6.830 1.538 ( -1.669 -1.669 -5.567) 6.047 1.704 ( 0.914 0.914 1.456) 1.946 1.725 ( -0.261 -0.261 0.533) 0.648 1.828 ( -1.225 -1.225 1.097) 2.051 1.830 ( -2.415 -2.415 -0.248) 3.424 1.834 ( -1.313 -1.313 0.262) 1.876 1.859 ( -1.550 -1.550 0.560) 2.262 2.188 ( 3.337 3.337 -0.952) 4.815 2.200 ( 2.873 2.873 -0.667) 4.117 2.233 ( 2.065 2.065 -0.855) 3.043 2.236 ( 2.765 2.765 -0.310) 3.922 2.249 ( 2.874 2.874 -1.316) 4.272 2.260 ( 3.013 3.013 -0.568) 4.298 2.605 ( 1.307 1.307 0.122) 1.853 2.614 ( 1.150 1.150 0.229) 1.642 2.760 ( -1.792 -1.792 -0.111) 2.537 2.802 ( -1.211 -1.211 1.260) 2.126 2.848 ( -0.491 -0.491 -0.452) 0.828 2.875 ( -0.251 -0.251 -0.372) 0.514 2.894 ( -2.755 -2.755 0.294) 3.908 2.920 ( -2.868 -2.868 1.734) 4.411 3.109 ( 1.930 1.930 -0.513) 2.777 3.138 ( 1.272 1.272 -0.290) 1.822 3.247 ( 1.459 1.459 -0.198) 2.073 3.279 ( 0.024 0.024 1.095) 1.095 3.301 ( -0.149 -0.149 -1.451) 1.466 3.350 ( 0.808 0.808 1.986) 2.291 3.380 ( -1.054 -1.054 -0.691) 1.642 3.401 ( -1.014 -1.014 1.575) 2.130 3.447 ( -1.266 -1.266 0.125) 1.794 3.480 ( -0.870 -0.870 2.364) 2.665 3.572 ( -3.062 -3.062 -5.494) 6.995 3.579 ( -2.603 -2.603 -1.539) 3.990 3.615 ( -3.175 -3.175 0.224) 4.495 3.787 ( -2.104 -2.104 5.363) 6.133 3.858 ( -3.289 -3.289 1.946) 5.042 3.877 ( -3.496 -3.496 2.107) 5.375 4.069 ( 1.447 1.447 -1.483) 2.527 4.092 ( 1.893 1.893 0.127) 2.680 4.118 ( 1.476 1.476 -1.935) 2.846 4.123 ( 2.912 2.912 -2.211) 4.674 4.186 ( 1.562 1.562 0.693) 2.315 4.189 ( 1.325 1.325 0.531) 1.948 4.239 ( -0.551 -0.551 -2.530) 2.647 4.274 ( -0.002 -0.002 -0.252) 0.252 4.277 ( 0.213 0.213 -1.508) 1.538 4.334 ( 1.202 1.202 -0.604) 1.804 4.393 ( -2.124 -2.124 3.000) 4.245 4.422 ( -2.820 -2.820 2.026) 4.473 4.625 ( 0.711 0.711 0.149) 1.017 4.657 ( 2.007 2.007 2.006) 3.476 4.741 ( -0.813 -0.813 -4.233) 4.387 4.843 ( 0.709 0.709 1.867) 2.120 4.881 ( -0.370 -0.370 -0.127) 0.538 4.893 ( -0.591 -0.591 0.144) 0.849 ======================= Grid point 137 (17/20) ======================= q-point: (-0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( 15.503 -0.000 -0.000) 15.503 1.057 ( 15.503 -0.000 -0.000) 15.503 1.530 ( -1.605 0.000 0.000) 1.605 1.530 ( -1.605 0.000 0.000) 1.605 1.607 ( -0.836 0.000 0.000) 0.836 1.607 ( -0.836 0.000 0.000) 0.836 1.641 ( 1.825 -0.000 -0.000) 1.825 1.650 ( 0.297 -0.000 -0.000) 0.297 1.802 ( -3.021 0.000 0.000) 3.021 1.822 ( 0.273 -0.000 -0.000) 0.273 1.871 ( -2.710 0.000 0.000) 2.710 1.871 ( -2.710 0.000 0.000) 2.710 1.920 ( 20.876 -0.000 -0.000) 20.876 2.171 ( 6.878 -0.000 -0.000) 6.878 2.209 ( 4.556 -0.000 -0.000) 4.556 2.233 ( 2.871 -0.000 -0.000) 2.871 2.233 ( 2.871 -0.000 -0.000) 2.871 2.346 ( 1.766 -0.000 -0.000) 1.766 2.554 ( 3.273 -0.000 -0.000) 3.273 2.612 ( 2.711 -0.000 -0.000) 2.711 2.814 ( -1.011 0.000 0.000) 1.011 2.820 ( -4.091 0.000 0.000) 4.091 2.820 ( -4.091 0.000 0.000) 4.091 2.921 ( -5.836 0.000 0.000) 5.836 2.921 ( -5.836 0.000 0.000) 5.836 2.967 ( -3.109 0.000 0.000) 3.109 3.109 ( 3.462 -0.000 -0.000) 3.462 3.109 ( 3.462 -0.000 -0.000) 3.462 3.159 ( 0.997 -0.000 -0.000) 0.997 3.266 ( 1.959 -0.000 -0.000) 1.959 3.353 ( -2.170 0.000 0.000) 2.170 3.353 ( -2.170 0.000 0.000) 2.170 3.365 ( 2.678 -0.000 -0.000) 2.678 3.478 ( -6.792 0.000 0.000) 6.792 3.493 ( -3.922 0.000 0.000) 3.922 3.493 ( -3.922 0.000 0.000) 3.922 3.631 ( -2.336 0.000 0.000) 2.336 3.646 ( -2.819 0.000 0.000) 2.819 3.724 ( -4.540 0.000 0.000) 4.540 3.724 ( -4.540 0.000 0.000) 4.540 3.751 ( -8.775 0.000 0.000) 8.775 3.881 ( -2.723 0.000 0.000) 2.723 4.078 ( 5.107 -0.000 -0.000) 5.107 4.078 ( 5.107 -0.000 -0.000) 5.107 4.089 ( 0.624 -0.000 -0.000) 0.624 4.172 ( 0.169 -0.000 -0.000) 0.169 4.196 ( 0.616 -0.000 -0.000) 0.616 4.196 ( 0.616 -0.000 -0.000) 0.616 4.270 ( -0.142 0.000 0.000) 0.142 4.270 ( -0.142 0.000 0.000) 0.142 4.324 ( 1.292 -0.000 -0.000) 1.292 4.344 ( -2.232 0.000 0.000) 2.232 4.344 ( -2.232 0.000 0.000) 2.232 4.354 ( 0.465 -0.000 -0.000) 0.465 4.567 ( 3.359 -0.000 -0.000) 3.359 4.747 ( -1.116 0.000 0.000) 1.116 4.789 ( 0.661 -0.000 -0.000) 0.661 4.789 ( 0.661 -0.000 -0.000) 0.661 4.808 ( 0.915 -0.000 -0.000) 0.915 4.925 ( -0.328 0.000 0.000) 0.328 ======================= Grid point 144 (18/20) ======================= q-point: (-0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( 11.840 -1.963 -0.000) 12.001 1.277 ( 11.851 -2.394 -0.000) 12.090 1.455 ( -2.050 6.372 0.000) 6.693 1.468 ( -2.964 5.908 0.000) 6.610 1.561 ( 0.698 1.579 0.000) 1.726 1.578 ( -0.879 1.557 0.000) 1.789 1.679 ( 0.889 -1.808 -0.000) 2.015 1.695 ( 0.238 -1.629 -0.000) 1.646 1.784 ( -1.764 -2.777 0.000) 3.290 1.803 ( -2.008 -1.289 0.000) 2.387 1.829 ( -3.628 -0.714 0.000) 3.698 1.829 ( -3.316 -0.707 0.000) 3.391 2.190 ( 11.115 -1.490 -0.000) 11.214 2.248 ( 4.586 2.455 -0.000) 5.202 2.262 ( 4.649 1.588 -0.000) 4.913 2.274 ( 4.606 1.347 -0.000) 4.799 2.280 ( 3.572 1.081 -0.000) 3.732 2.339 ( 0.934 3.774 0.000) 3.888 2.612 ( 4.225 0.329 -0.000) 4.238 2.639 ( 2.095 1.893 -0.000) 2.823 2.760 ( -2.800 -0.197 0.000) 2.807 2.770 ( -3.798 -0.852 0.000) 3.892 2.825 ( -0.048 -2.030 -0.000) 2.031 2.850 ( -4.500 -1.313 0.000) 4.688 2.859 ( -3.637 -2.201 0.000) 4.251 2.903 ( -4.518 0.477 0.000) 4.543 3.143 ( 3.847 1.776 -0.000) 4.237 3.159 ( 3.573 1.732 -0.000) 3.971 3.231 ( 4.798 -2.976 -0.000) 5.646 3.280 ( -0.137 1.520 0.000) 1.526 3.316 ( -0.947 0.364 0.000) 1.015 3.335 ( 0.442 -2.020 -0.000) 2.068 3.399 ( -3.422 1.554 0.000) 3.758 3.411 ( -1.400 1.895 0.000) 2.356 3.418 ( -2.220 0.174 0.000) 2.227 3.458 ( -2.147 -0.747 0.000) 2.273 3.533 ( -2.485 0.419 0.000) 2.520 3.607 ( -7.821 0.380 0.000) 7.831 3.631 ( -2.680 -2.815 0.000) 3.886 3.664 ( -4.778 -1.184 0.000) 4.922 3.762 ( -2.825 -7.779 -0.000) 8.276 3.831 ( -5.637 -1.302 0.000) 5.786 4.105 ( 2.567 1.123 -0.000) 2.801 4.120 ( 2.531 2.667 -0.000) 3.677 4.143 ( 4.267 0.220 -0.000) 4.272 4.177 ( 2.701 0.011 -0.000) 2.701 4.191 ( 0.961 2.681 0.000) 2.847 4.215 ( 0.139 0.910 0.000) 0.921 4.259 ( -0.032 0.151 0.000) 0.155 4.268 ( -0.710 -0.005 0.000) 0.710 4.298 ( -0.955 -0.270 0.000) 0.992 4.311 ( -1.711 0.105 0.000) 1.715 4.350 ( -2.010 -3.412 0.000) 3.960 4.369 ( -2.112 -1.664 0.000) 2.688 4.627 ( 5.065 -0.032 -0.000) 5.065 4.700 ( 0.190 4.828 0.000) 4.831 4.796 ( 0.154 -0.184 -0.000) 0.240 4.797 ( 0.037 -0.204 -0.000) 0.207 4.852 ( 0.865 -3.121 -0.000) 3.239 4.902 ( -2.051 0.699 0.000) 2.166 ======================= Grid point 152 (19/20) ======================= q-point: (-0.43 -0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.402 ( 1.611 1.611 -2.985) 3.755 1.402 ( 2.527 2.527 -1.152) 3.755 1.427 ( 0.253 0.253 -1.814) 1.849 1.427 ( 1.294 1.294 0.267) 1.849 1.527 ( 3.907 3.907 -3.907) 6.768 1.549 ( 2.773 2.773 -2.773) 4.803 1.710 ( -0.851 -0.851 0.581) 1.336 1.710 ( -0.671 -0.671 0.940) 1.336 1.769 ( -1.492 -1.492 1.492) 2.583 1.785 ( -1.903 -1.903 1.563) 3.112 1.785 ( -1.676 -1.676 2.016) 3.112 1.805 ( -2.173 -2.173 2.173) 3.764 2.279 ( 2.120 2.120 -3.160) 4.356 2.279 ( 2.813 2.813 -1.773) 4.356 2.287 ( 1.880 1.880 -1.880) 3.256 2.317 ( 2.247 2.247 -2.247) 3.891 2.330 ( 1.535 1.535 -3.054) 3.747 2.330 ( 2.547 2.547 -1.028) 3.747 2.658 ( 1.701 1.701 -2.318) 3.340 2.658 ( 2.112 2.112 -1.495) 3.340 2.715 ( -0.834 -0.834 0.834) 1.444 2.750 ( -1.949 -1.949 1.949) 3.376 2.806 ( -1.952 -1.952 1.952) 3.381 2.829 ( -2.936 -2.936 2.936) 5.086 2.850 ( -1.752 -1.752 0.379) 2.507 2.850 ( -0.837 -0.837 2.210) 2.507 3.186 ( 2.222 2.222 -3.685) 4.843 3.186 ( 3.198 3.198 -1.734) 4.843 3.272 ( -0.235 -0.235 0.060) 0.338 3.272 ( -0.119 -0.119 0.294) 0.338 3.346 ( 2.789 2.789 -2.789) 4.830 3.357 ( -0.670 -0.670 0.528) 1.085 3.357 ( -0.575 -0.575 0.717) 1.085 3.359 ( -0.837 -0.837 0.837) 1.450 3.445 ( -1.196 -1.196 0.089) 1.693 3.445 ( -0.458 -0.458 1.564) 1.693 3.513 ( -0.960 -0.960 0.213) 1.374 3.513 ( -0.462 -0.462 1.209) 1.374 3.529 ( -1.982 -1.982 1.982) 3.434 3.718 ( -3.250 -3.250 3.250) 5.630 3.750 ( -5.347 -5.347 2.326) 7.911 3.750 ( -3.333 -3.333 6.354) 7.911 4.125 ( 2.271 2.271 -2.271) 3.933 4.156 ( 1.158 1.158 -2.992) 3.411 4.156 ( 2.381 2.381 -0.547) 3.411 4.193 ( 1.728 1.728 -1.728) 2.992 4.220 ( 0.441 0.441 -0.441) 0.764 4.227 ( -0.097 -0.097 -2.154) 2.158 4.227 ( 1.404 1.404 0.847) 2.158 4.272 ( -0.437 -0.437 -0.188) 0.647 4.272 ( -0.020 -0.020 0.646) 0.647 4.331 ( -1.508 -1.508 1.508) 2.613 4.332 ( -3.050 -3.050 1.223) 4.483 4.332 ( -1.832 -1.832 3.658) 4.483 4.680 ( 2.648 2.648 -2.648) 4.586 4.729 ( 0.089 0.089 -4.085) 4.087 4.729 ( 2.753 2.753 1.243) 4.087 4.858 ( -1.904 -1.904 -0.352) 2.715 4.858 ( -0.400 -0.400 2.655) 2.715 4.859 ( -0.544 -0.544 0.544) 0.943 ======================= Grid point 208 (20/20) ======================= q-point: (-0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.403 ( 7.224 -0.000 -0.000) 7.224 1.403 ( 7.224 -0.000 -0.000) 7.224 1.469 ( -1.841 0.000 0.000) 1.841 1.469 ( -1.841 0.000 0.000) 1.841 1.616 ( 2.381 -0.000 -0.000) 2.381 1.616 ( 2.381 -0.000 -0.000) 2.381 1.678 ( 1.826 -0.000 -0.000) 1.826 1.689 ( 1.537 -0.000 -0.000) 1.537 1.732 ( -1.748 0.000 0.000) 1.748 1.751 ( -3.031 0.000 0.000) 3.031 1.763 ( -4.622 0.000 0.000) 4.622 1.763 ( -4.622 0.000 0.000) 4.622 2.304 ( 5.530 -0.000 -0.000) 5.530 2.335 ( 3.312 -0.000 -0.000) 3.312 2.337 ( 2.921 -0.000 -0.000) 2.921 2.337 ( 2.921 -0.000 -0.000) 2.921 2.337 ( 3.275 -0.000 -0.000) 3.275 2.376 ( -0.059 0.000 0.000) 0.059 2.689 ( 5.207 -0.000 -0.000) 5.207 2.700 ( 3.550 -0.000 -0.000) 3.550 2.711 ( -2.476 0.000 0.000) 2.476 2.711 ( -2.476 0.000 0.000) 2.476 2.782 ( -3.106 0.000 0.000) 3.106 2.782 ( -3.106 0.000 0.000) 3.106 2.805 ( -1.902 0.000 0.000) 1.902 2.830 ( -5.270 0.000 0.000) 5.270 3.237 ( 4.430 -0.000 -0.000) 4.430 3.237 ( 4.430 -0.000 -0.000) 4.430 3.291 ( -1.734 0.000 0.000) 1.734 3.291 ( -1.734 0.000 0.000) 1.734 3.294 ( 7.826 -0.000 -0.000) 7.826 3.316 ( 1.913 -0.000 -0.000) 1.913 3.381 ( -0.259 0.000 0.000) 0.259 3.396 ( -2.852 0.000 0.000) 2.852 3.396 ( -2.852 0.000 0.000) 2.852 3.434 ( 0.867 -0.000 -0.000) 0.867 3.500 ( -4.806 0.000 0.000) 4.806 3.577 ( -1.165 0.000 0.000) 1.165 3.581 ( -1.428 0.000 0.000) 1.428 3.594 ( -3.274 0.000 0.000) 3.274 3.594 ( -3.274 0.000 0.000) 3.274 3.713 ( -9.169 0.000 0.000) 9.169 4.165 ( 4.255 -0.000 -0.000) 4.255 4.197 ( 3.161 -0.000 -0.000) 3.161 4.197 ( 3.161 -0.000 -0.000) 3.161 4.202 ( 1.811 -0.000 -0.000) 1.811 4.227 ( 0.960 -0.000 -0.000) 0.960 4.227 ( 0.960 -0.000 -0.000) 0.960 4.262 ( -0.346 0.000 0.000) 0.346 4.262 ( -0.346 0.000 0.000) 0.346 4.269 ( -2.701 0.000 0.000) 2.701 4.282 ( -2.103 0.000 0.000) 2.103 4.282 ( -2.103 0.000 0.000) 2.103 4.303 ( -4.671 0.000 0.000) 4.671 4.713 ( 6.182 -0.000 -0.000) 6.182 4.772 ( 1.881 -0.000 -0.000) 1.881 4.797 ( 0.021 -0.000 -0.000) 0.021 4.797 ( 0.021 -0.000 -0.000) 0.021 4.813 ( -0.701 0.000 0.000) 0.701 4.864 ( -3.925 0.000 0.000) 3.925 =================== 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 3/20580 10.0 621.567 621.567 621.567 0.000 -0.000 -0.000 3/20580 20.0 112.540 112.540 112.540 0.000 -0.000 -0.000 3/20580 30.0 39.697 39.697 39.697 0.000 -0.000 -0.000 3/20580 40.0 20.819 20.819 20.819 0.000 -0.000 -0.000 3/20580 50.0 13.562 13.562 13.562 0.000 -0.000 -0.000 3/20580 60.0 9.986 9.986 9.986 0.000 -0.000 -0.000 3/20580 70.0 7.914 7.914 7.914 0.000 -0.000 -0.000 3/20580 80.0 6.573 6.573 6.573 0.000 -0.000 -0.000 3/20580 90.0 5.636 5.636 5.636 0.000 -0.000 -0.000 3/20580 100.0 4.942 4.942 4.942 0.000 -0.000 -0.000 3/20580 110.0 4.408 4.408 4.408 0.000 -0.000 -0.000 3/20580 120.0 3.982 3.982 3.982 0.000 -0.000 -0.000 3/20580 130.0 3.635 3.635 3.635 0.000 -0.000 -0.000 3/20580 140.0 3.345 3.345 3.345 0.000 -0.000 -0.000 3/20580 150.0 3.100 3.100 3.100 0.000 -0.000 -0.000 3/20580 160.0 2.889 2.889 2.889 0.000 -0.000 -0.000 3/20580 170.0 2.706 2.706 2.706 0.000 -0.000 -0.000 3/20580 180.0 2.546 2.546 2.546 0.000 -0.000 -0.000 3/20580 190.0 2.404 2.404 2.404 0.000 -0.000 -0.000 3/20580 200.0 2.277 2.277 2.277 0.000 -0.000 -0.000 3/20580 210.0 2.164 2.164 2.164 0.000 -0.000 -0.000 3/20580 220.0 2.061 2.061 2.061 0.000 -0.000 -0.000 3/20580 230.0 1.968 1.968 1.968 0.000 -0.000 -0.000 3/20580 240.0 1.883 1.883 1.883 0.000 -0.000 -0.000 3/20580 250.0 1.805 1.805 1.805 0.000 -0.000 -0.000 3/20580 260.0 1.734 1.734 1.734 0.000 -0.000 -0.000 3/20580 270.0 1.668 1.668 1.668 0.000 -0.000 -0.000 3/20580 280.0 1.607 1.607 1.607 0.000 -0.000 -0.000 3/20580 290.0 1.550 1.550 1.550 0.000 -0.000 -0.000 3/20580 300.0 1.497 1.497 1.497 0.000 -0.000 -0.000 3/20580 310.0 1.448 1.448 1.448 0.000 -0.000 -0.000 3/20580 320.0 1.402 1.402 1.402 0.000 -0.000 -0.000 3/20580 330.0 1.359 1.359 1.359 0.000 -0.000 -0.000 3/20580 340.0 1.318 1.318 1.318 0.000 -0.000 -0.000 3/20580 350.0 1.280 1.280 1.280 0.000 -0.000 -0.000 3/20580 360.0 1.244 1.244 1.244 0.000 -0.000 -0.000 3/20580 370.0 1.210 1.210 1.210 0.000 -0.000 -0.000 3/20580 380.0 1.178 1.178 1.178 0.000 -0.000 -0.000 3/20580 390.0 1.147 1.147 1.147 0.000 -0.000 -0.000 3/20580 400.0 1.118 1.118 1.118 0.000 -0.000 -0.000 3/20580 410.0 1.091 1.091 1.091 0.000 -0.000 -0.000 3/20580 420.0 1.065 1.065 1.065 0.000 -0.000 -0.000 3/20580 430.0 1.040 1.040 1.040 0.000 -0.000 -0.000 3/20580 440.0 1.016 1.016 1.016 0.000 -0.000 -0.000 3/20580 450.0 0.993 0.993 0.993 0.000 -0.000 -0.000 3/20580 460.0 0.972 0.972 0.972 0.000 -0.000 -0.000 3/20580 470.0 0.951 0.951 0.951 0.000 -0.000 -0.000 3/20580 480.0 0.931 0.931 0.931 0.000 -0.000 -0.000 3/20580 490.0 0.912 0.912 0.912 0.000 -0.000 -0.000 3/20580 500.0 0.894 0.894 0.894 0.000 -0.000 -0.000 3/20580 510.0 0.876 0.876 0.876 0.000 -0.000 -0.000 3/20580 520.0 0.859 0.859 0.859 0.000 -0.000 -0.000 3/20580 530.0 0.843 0.843 0.843 0.000 -0.000 -0.000 3/20580 540.0 0.827 0.827 0.827 0.000 -0.000 -0.000 3/20580 550.0 0.812 0.812 0.812 0.000 -0.000 -0.000 3/20580 560.0 0.798 0.798 0.798 0.000 -0.000 -0.000 3/20580 570.0 0.784 0.784 0.784 0.000 -0.000 -0.000 3/20580 580.0 0.770 0.770 0.770 0.000 -0.000 -0.000 3/20580 590.0 0.757 0.757 0.757 0.000 -0.000 -0.000 3/20580 600.0 0.744 0.744 0.744 0.000 -0.000 -0.000 3/20580 610.0 0.732 0.732 0.732 0.000 -0.000 -0.000 3/20580 620.0 0.720 0.720 0.720 0.000 -0.000 -0.000 3/20580 630.0 0.709 0.709 0.709 0.000 -0.000 -0.000 3/20580 640.0 0.698 0.698 0.698 0.000 -0.000 -0.000 3/20580 650.0 0.687 0.687 0.687 0.000 -0.000 -0.000 3/20580 660.0 0.677 0.677 0.677 0.000 -0.000 -0.000 3/20580 670.0 0.667 0.667 0.667 0.000 -0.000 -0.000 3/20580 680.0 0.657 0.657 0.657 0.000 -0.000 -0.000 3/20580 690.0 0.647 0.647 0.647 0.000 -0.000 -0.000 3/20580 700.0 0.638 0.638 0.638 0.000 -0.000 -0.000 3/20580 710.0 0.629 0.629 0.629 0.000 -0.000 -0.000 3/20580 720.0 0.621 0.621 0.621 0.000 -0.000 -0.000 3/20580 730.0 0.612 0.612 0.612 0.000 -0.000 -0.000 3/20580 740.0 0.604 0.604 0.604 0.000 -0.000 -0.000 3/20580 750.0 0.596 0.596 0.596 0.000 -0.000 -0.000 3/20580 760.0 0.588 0.588 0.588 0.000 -0.000 -0.000 3/20580 770.0 0.580 0.580 0.580 0.000 -0.000 -0.000 3/20580 780.0 0.573 0.573 0.573 0.000 -0.000 -0.000 3/20580 790.0 0.566 0.566 0.566 0.000 -0.000 -0.000 3/20580 800.0 0.559 0.559 0.559 0.000 -0.000 -0.000 3/20580 810.0 0.552 0.552 0.552 0.000 -0.000 -0.000 3/20580 820.0 0.545 0.545 0.545 0.000 -0.000 -0.000 3/20580 830.0 0.539 0.539 0.539 0.000 -0.000 -0.000 3/20580 840.0 0.532 0.532 0.532 0.000 -0.000 -0.000 3/20580 850.0 0.526 0.526 0.526 0.000 -0.000 -0.000 3/20580 860.0 0.520 0.520 0.520 0.000 -0.000 -0.000 3/20580 870.0 0.514 0.514 0.514 0.000 -0.000 -0.000 3/20580 880.0 0.508 0.508 0.508 0.000 -0.000 -0.000 3/20580 890.0 0.502 0.502 0.502 0.000 -0.000 -0.000 3/20580 900.0 0.497 0.497 0.497 0.000 -0.000 -0.000 3/20580 910.0 0.492 0.492 0.492 0.000 -0.000 -0.000 3/20580 920.0 0.486 0.486 0.486 0.000 -0.000 -0.000 3/20580 930.0 0.481 0.481 0.481 0.000 -0.000 -0.000 3/20580 940.0 0.476 0.476 0.476 0.000 -0.000 -0.000 3/20580 950.0 0.471 0.471 0.471 0.000 -0.000 -0.000 3/20580 960.0 0.466 0.466 0.466 0.000 -0.000 -0.000 3/20580 970.0 0.461 0.461 0.461 0.000 -0.000 -0.000 3/20580 980.0 0.457 0.457 0.457 0.000 -0.000 -0.000 3/20580 990.0 0.452 0.452 0.452 0.000 -0.000 -0.000 3/20580 1000.0 0.448 0.448 0.448 0.000 -0.000 -0.000 3/20580 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:02:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|