----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:10:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.635326500000000 4.635326500000000 b 4.635326500000000 0.000000000000000 4.635326500000000 c 4.635326500000000 4.635326500000000 0.000000000000000 Atomic positions (fractional): *1 O 0.36164534961498 0.36164534961498 0.91506395115506 15.999 2 O 0.36164534961498 0.91506395115506 0.36164534961498 15.999 3 O 0.36164534961498 0.36164534961498 0.36164534961498 15.999 4 O 0.88835465038502 0.88835465038502 0.33493604884494 15.999 5 O 0.33493604884494 0.88835465038502 0.88835465038502 15.999 6 O 0.88835465038502 0.33493604884494 0.88835465038502 15.999 7 O 0.91506395115506 0.36164534961498 0.36164534961498 15.999 8 O 0.88835465038502 0.88835465038502 0.88835465038502 15.999 *9 Ca 0.75000000000000 0.75000000000000 0.75000000000000 40.078 10 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 *11 In 0.12500000000000 0.12500000000000 0.12500000000000 114.818 12 In 0.62500000000000 0.12500000000000 0.12500000000000 114.818 13 In 0.12500000000000 0.62500000000000 0.12500000000000 114.818 14 In 0.12500000000000 0.12500000000000 0.62500000000000 114.818 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.270652999999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.270652999999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.270652999999999 Atomic positions (fractional): *1 O 0.63835465038502 0.13835465038502 0.86164534961498 15.999 > 1 2 O 0.13835465038502 0.86164534961498 0.63835465038502 15.999 > 2 3 O 0.36164534961498 0.86164534961498 0.86164534961498 15.999 > 3 4 O 0.11164534961498 0.11164534961498 0.88835465038502 15.999 > 4 5 O 0.38835465038502 0.11164534961498 0.61164534961498 15.999 > 5 6 O 0.11164534961498 0.38835465038502 0.61164534961498 15.999 > 6 7 O 0.86164534961498 0.13835465038502 0.63835465038502 15.999 > 7 8 O 0.38835465038502 0.38835465038502 0.88835465038502 15.999 > 8 9 O 0.63835465038502 0.63835465038502 0.36164534961498 15.999 > 1 10 O 0.13835465038502 0.36164534961498 0.13835465038502 15.999 > 2 11 O 0.36164534961498 0.36164534961498 0.36164534961498 15.999 > 3 12 O 0.11164534961498 0.61164534961498 0.38835465038502 15.999 > 4 13 O 0.38835465038502 0.61164534961498 0.11164534961498 15.999 > 5 14 O 0.11164534961498 0.88835465038502 0.11164534961498 15.999 > 6 15 O 0.86164534961498 0.63835465038502 0.13835465038502 15.999 > 7 16 O 0.38835465038502 0.88835465038502 0.38835465038502 15.999 > 8 17 O 0.13835465038502 0.13835465038502 0.36164534961498 15.999 > 1 18 O 0.63835465038502 0.86164534961498 0.13835465038502 15.999 > 2 19 O 0.86164534961498 0.86164534961498 0.36164534961498 15.999 > 3 20 O 0.61164534961498 0.11164534961498 0.38835465038502 15.999 > 4 21 O 0.88835465038502 0.11164534961498 0.11164534961498 15.999 > 5 22 O 0.61164534961498 0.38835465038502 0.11164534961498 15.999 > 6 23 O 0.36164534961498 0.13835465038502 0.13835465038502 15.999 > 7 24 O 0.88835465038502 0.38835465038502 0.38835465038502 15.999 > 8 25 O 0.13835465038502 0.63835465038502 0.86164534961498 15.999 > 1 26 O 0.63835465038502 0.36164534961498 0.63835465038502 15.999 > 2 27 O 0.86164534961498 0.36164534961498 0.86164534961498 15.999 > 3 28 O 0.61164534961498 0.61164534961498 0.88835465038502 15.999 > 4 29 O 0.88835465038502 0.61164534961498 0.61164534961498 15.999 > 5 30 O 0.61164534961498 0.88835465038502 0.61164534961498 15.999 > 6 31 O 0.36164534961498 0.63835465038502 0.63835465038502 15.999 > 7 32 O 0.88835465038502 0.88835465038502 0.88835465038502 15.999 > 8 *33 Ca 0.25000000000000 0.25000000000000 0.75000000000000 40.078 > 9 34 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 10 35 Ca 0.25000000000000 0.75000000000000 0.25000000000000 40.078 > 9 36 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 10 37 Ca 0.75000000000000 0.25000000000000 0.25000000000000 40.078 > 9 38 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 10 39 Ca 0.75000000000000 0.75000000000000 0.75000000000000 40.078 > 9 40 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 10 *41 In 0.12500000000000 0.62500000000000 0.62500000000000 114.818 > 11 42 In 0.12500000000000 0.87500000000000 0.87500000000000 114.818 > 12 43 In 0.37500000000000 0.62500000000000 0.87500000000000 114.818 > 13 44 In 0.37500000000000 0.87500000000000 0.62500000000000 114.818 > 14 45 In 0.12500000000000 0.12500000000000 0.12500000000000 114.818 > 11 46 In 0.12500000000000 0.37500000000000 0.37500000000000 114.818 > 12 47 In 0.37500000000000 0.12500000000000 0.37500000000000 114.818 > 13 48 In 0.37500000000000 0.37500000000000 0.12500000000000 114.818 > 14 49 In 0.62500000000000 0.62500000000000 0.12500000000000 114.818 > 11 50 In 0.62500000000000 0.87500000000000 0.37500000000000 114.818 > 12 51 In 0.87500000000000 0.62500000000000 0.37500000000000 114.818 > 13 52 In 0.87500000000000 0.87500000000000 0.12500000000000 114.818 > 14 53 In 0.62500000000000 0.12500000000000 0.62500000000000 114.818 > 11 54 In 0.62500000000000 0.37500000000000 0.87500000000000 114.818 > 12 55 In 0.87500000000000 0.12500000000000 0.87500000000000 114.818 > 13 56 In 0.87500000000000 0.37500000000000 0.62500000000000 114.818 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.270652999999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.270652999999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.270652999999999 Atomic positions (fractional): *1 O 0.63835465038502 0.13835465038502 0.86164534961498 15.999 > 1 2 O 0.13835465038502 0.86164534961498 0.63835465038502 15.999 > 2 3 O 0.36164534961498 0.86164534961498 0.86164534961498 15.999 > 3 4 O 0.11164534961498 0.11164534961498 0.88835465038502 15.999 > 4 5 O 0.38835465038502 0.11164534961498 0.61164534961498 15.999 > 5 6 O 0.11164534961498 0.38835465038502 0.61164534961498 15.999 > 6 7 O 0.86164534961498 0.13835465038502 0.63835465038502 15.999 > 7 8 O 0.38835465038502 0.38835465038502 0.88835465038502 15.999 > 8 9 O 0.63835465038502 0.63835465038502 0.36164534961498 15.999 > 1 10 O 0.13835465038502 0.36164534961498 0.13835465038502 15.999 > 2 11 O 0.36164534961498 0.36164534961498 0.36164534961498 15.999 > 3 12 O 0.11164534961498 0.61164534961498 0.38835465038502 15.999 > 4 13 O 0.38835465038502 0.61164534961498 0.11164534961498 15.999 > 5 14 O 0.11164534961498 0.88835465038502 0.11164534961498 15.999 > 6 15 O 0.86164534961498 0.63835465038502 0.13835465038502 15.999 > 7 16 O 0.38835465038502 0.88835465038502 0.38835465038502 15.999 > 8 17 O 0.13835465038502 0.13835465038502 0.36164534961498 15.999 > 1 18 O 0.63835465038502 0.86164534961498 0.13835465038502 15.999 > 2 19 O 0.86164534961498 0.86164534961498 0.36164534961498 15.999 > 3 20 O 0.61164534961498 0.11164534961498 0.38835465038502 15.999 > 4 21 O 0.88835465038502 0.11164534961498 0.11164534961498 15.999 > 5 22 O 0.61164534961498 0.38835465038502 0.11164534961498 15.999 > 6 23 O 0.36164534961498 0.13835465038502 0.13835465038502 15.999 > 7 24 O 0.88835465038502 0.38835465038502 0.38835465038502 15.999 > 8 25 O 0.13835465038502 0.63835465038502 0.86164534961498 15.999 > 1 26 O 0.63835465038502 0.36164534961498 0.63835465038502 15.999 > 2 27 O 0.86164534961498 0.36164534961498 0.86164534961498 15.999 > 3 28 O 0.61164534961498 0.61164534961498 0.88835465038502 15.999 > 4 29 O 0.88835465038502 0.61164534961498 0.61164534961498 15.999 > 5 30 O 0.61164534961498 0.88835465038502 0.61164534961498 15.999 > 6 31 O 0.36164534961498 0.63835465038502 0.63835465038502 15.999 > 7 32 O 0.88835465038502 0.88835465038502 0.88835465038502 15.999 > 8 *33 Ca 0.25000000000000 0.25000000000000 0.75000000000000 40.078 > 9 34 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 10 35 Ca 0.25000000000000 0.75000000000000 0.25000000000000 40.078 > 9 36 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 10 37 Ca 0.75000000000000 0.25000000000000 0.25000000000000 40.078 > 9 38 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 10 39 Ca 0.75000000000000 0.75000000000000 0.75000000000000 40.078 > 9 40 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 10 *41 In 0.12500000000000 0.62500000000000 0.62500000000000 114.818 > 11 42 In 0.12500000000000 0.87500000000000 0.87500000000000 114.818 > 12 43 In 0.37500000000000 0.62500000000000 0.87500000000000 114.818 > 13 44 In 0.37500000000000 0.87500000000000 0.62500000000000 114.818 > 14 45 In 0.12500000000000 0.12500000000000 0.12500000000000 114.818 > 11 46 In 0.12500000000000 0.37500000000000 0.37500000000000 114.818 > 12 47 In 0.37500000000000 0.12500000000000 0.37500000000000 114.818 > 13 48 In 0.37500000000000 0.37500000000000 0.12500000000000 114.818 > 14 49 In 0.62500000000000 0.62500000000000 0.12500000000000 114.818 > 11 50 In 0.62500000000000 0.87500000000000 0.37500000000000 114.818 > 12 51 In 0.87500000000000 0.62500000000000 0.37500000000000 114.818 > 13 52 In 0.87500000000000 0.87500000000000 0.12500000000000 114.818 > 14 53 In 0.62500000000000 0.12500000000000 0.62500000000000 114.818 > 11 54 In 0.62500000000000 0.37500000000000 0.87500000000000 114.818 > 12 55 In 0.87500000000000 0.12500000000000 0.87500000000000 114.818 > 13 56 In 0.87500000000000 0.37500000000000 0.62500000000000 114.818 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0248543 0.0000000 0.0000000 0.0000000 4.0248543 0.0000000 0.0000000 0.0000000 4.0248543 -------------------------- Born effective charges -------------------------- 1 O -2.0978762 -0.0756322 0.0756322 -0.0756322 -2.0978762 0.0756322 0.0756322 0.0756322 -2.0978762 2 O -2.0978762 0.0756322 -0.0756322 0.0756322 -2.0978762 0.0756322 -0.0756322 0.0756322 -2.0978762 3 O -2.0978762 -0.0756322 -0.0756322 -0.0756322 -2.0978762 -0.0756322 -0.0756322 -0.0756322 -2.0978762 4 O -2.0978762 -0.0756322 0.0756322 -0.0756322 -2.0978762 0.0756322 0.0756322 0.0756322 -2.0978762 5 O -2.0978762 0.0756322 0.0756322 0.0756322 -2.0978762 -0.0756322 0.0756322 -0.0756322 -2.0978762 6 O -2.0978762 0.0756322 -0.0756322 0.0756322 -2.0978762 0.0756322 -0.0756322 0.0756322 -2.0978762 7 O -2.0978762 0.0756322 0.0756322 0.0756322 -2.0978762 -0.0756322 0.0756322 -0.0756322 -2.0978762 8 O -2.0978762 -0.0756322 -0.0756322 -0.0756322 -2.0978762 -0.0756322 -0.0756322 -0.0756322 -2.0978762 9 Ca 2.4103427 0.0000000 0.0000000 0.0000000 2.4103427 0.0000000 0.0000000 0.0000000 2.4103427 10 Ca 2.4103427 0.0000000 0.0000000 0.0000000 2.4103427 0.0000000 0.0000000 0.0000000 2.4103427 11 In 2.9905811 0.4491820 0.4491820 0.4491820 2.9905811 0.4491820 0.4491820 0.4491820 2.9905811 12 In 2.9905811 -0.4491820 -0.4491820 -0.4491820 2.9905811 0.4491820 -0.4491820 0.4491820 2.9905811 13 In 2.9905811 -0.4491820 0.4491820 -0.4491820 2.9905811 -0.4491820 0.4491820 -0.4491820 2.9905811 14 In 2.9905811 0.4491820 -0.4491820 0.4491820 2.9905811 -0.4491820 -0.4491820 -0.4491820 2.9905811 ---------------------------------------------------------------------------- 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: 168/168 Permutation basis: 4641/4641 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 103 Number of blocks in projector: 103 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 47 Use standard eigh solver. Tree of FC basis block matrices: - (103, 98), data: False |-- (47, 44), data: True |-- (56, 54), data: True ----- Solver_atoms: 1 -- 56 / 56 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.017 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.019 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 168/168 Permutation basis: 4641/4641 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 103 Number of blocks in projector: 103 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 47 Use standard eigh solver. Tree of FC basis block matrices: - (103, 98), data: False |-- (47, 44), data: True |-- (56, 54), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:10:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:10:06]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.635326500000000 4.635326500000000 b 4.635326500000000 0.000000000000000 4.635326500000000 c 4.635326500000000 4.635326500000000 0.000000000000000 Atomic positions (fractional): 1 O 0.36164534961498 0.36164534961498 0.91506395115506 15.999 2 O 0.36164534961498 0.91506395115506 0.36164534961498 15.999 3 O 0.36164534961498 0.36164534961498 0.36164534961498 15.999 4 O 0.88835465038502 0.88835465038502 0.33493604884494 15.999 5 O 0.33493604884494 0.88835465038502 0.88835465038502 15.999 6 O 0.88835465038502 0.33493604884494 0.88835465038502 15.999 7 O 0.91506395115506 0.36164534961498 0.36164534961498 15.999 8 O 0.88835465038502 0.88835465038502 0.88835465038502 15.999 9 Ca 0.75000000000000 0.75000000000000 0.75000000000000 40.078 10 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 11 In 0.12500000000000 0.12500000000000 0.12500000000000 114.818 12 In 0.62500000000000 0.12500000000000 0.12500000000000 114.818 13 In 0.12500000000000 0.62500000000000 0.12500000000000 114.818 14 In 0.12500000000000 0.12500000000000 0.62500000000000 114.818 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.270652999999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.270652999999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.270652999999999 Atomic positions (fractional): 1 O 0.63835465038502 0.13835465038502 0.86164534961498 15.999 > 1 2 O 0.13835465038502 0.86164534961498 0.63835465038502 15.999 > 2 3 O 0.36164534961498 0.86164534961498 0.86164534961498 15.999 > 3 4 O 0.11164534961498 0.11164534961498 0.88835465038502 15.999 > 4 5 O 0.38835465038502 0.11164534961498 0.61164534961498 15.999 > 5 6 O 0.11164534961498 0.38835465038502 0.61164534961498 15.999 > 6 7 O 0.86164534961498 0.13835465038502 0.63835465038502 15.999 > 7 8 O 0.38835465038502 0.38835465038502 0.88835465038502 15.999 > 8 9 O 0.63835465038502 0.63835465038502 0.36164534961498 15.999 > 1 10 O 0.13835465038502 0.36164534961498 0.13835465038502 15.999 > 2 11 O 0.36164534961498 0.36164534961498 0.36164534961498 15.999 > 3 12 O 0.11164534961498 0.61164534961498 0.38835465038502 15.999 > 4 13 O 0.38835465038502 0.61164534961498 0.11164534961498 15.999 > 5 14 O 0.11164534961498 0.88835465038502 0.11164534961498 15.999 > 6 15 O 0.86164534961498 0.63835465038502 0.13835465038502 15.999 > 7 16 O 0.38835465038502 0.88835465038502 0.38835465038502 15.999 > 8 17 O 0.13835465038502 0.13835465038502 0.36164534961498 15.999 > 1 18 O 0.63835465038502 0.86164534961498 0.13835465038502 15.999 > 2 19 O 0.86164534961498 0.86164534961498 0.36164534961498 15.999 > 3 20 O 0.61164534961498 0.11164534961498 0.38835465038502 15.999 > 4 21 O 0.88835465038502 0.11164534961498 0.11164534961498 15.999 > 5 22 O 0.61164534961498 0.38835465038502 0.11164534961498 15.999 > 6 23 O 0.36164534961498 0.13835465038502 0.13835465038502 15.999 > 7 24 O 0.88835465038502 0.38835465038502 0.38835465038502 15.999 > 8 25 O 0.13835465038502 0.63835465038502 0.86164534961498 15.999 > 1 26 O 0.63835465038502 0.36164534961498 0.63835465038502 15.999 > 2 27 O 0.86164534961498 0.36164534961498 0.86164534961498 15.999 > 3 28 O 0.61164534961498 0.61164534961498 0.88835465038502 15.999 > 4 29 O 0.88835465038502 0.61164534961498 0.61164534961498 15.999 > 5 30 O 0.61164534961498 0.88835465038502 0.61164534961498 15.999 > 6 31 O 0.36164534961498 0.63835465038502 0.63835465038502 15.999 > 7 32 O 0.88835465038502 0.88835465038502 0.88835465038502 15.999 > 8 33 Ca 0.25000000000000 0.25000000000000 0.75000000000000 40.078 > 33 34 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 34 35 Ca 0.25000000000000 0.75000000000000 0.25000000000000 40.078 > 33 36 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 34 37 Ca 0.75000000000000 0.25000000000000 0.25000000000000 40.078 > 33 38 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 34 39 Ca 0.75000000000000 0.75000000000000 0.75000000000000 40.078 > 33 40 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 34 41 In 0.12500000000000 0.62500000000000 0.62500000000000 114.818 > 41 42 In 0.12500000000000 0.87500000000000 0.87500000000000 114.818 > 42 43 In 0.37500000000000 0.62500000000000 0.87500000000000 114.818 > 43 44 In 0.37500000000000 0.87500000000000 0.62500000000000 114.818 > 44 45 In 0.12500000000000 0.12500000000000 0.12500000000000 114.818 > 41 46 In 0.12500000000000 0.37500000000000 0.37500000000000 114.818 > 42 47 In 0.37500000000000 0.12500000000000 0.37500000000000 114.818 > 43 48 In 0.37500000000000 0.37500000000000 0.12500000000000 114.818 > 44 49 In 0.62500000000000 0.62500000000000 0.12500000000000 114.818 > 41 50 In 0.62500000000000 0.87500000000000 0.37500000000000 114.818 > 42 51 In 0.87500000000000 0.62500000000000 0.37500000000000 114.818 > 43 52 In 0.87500000000000 0.87500000000000 0.12500000000000 114.818 > 44 53 In 0.62500000000000 0.12500000000000 0.62500000000000 114.818 > 41 54 In 0.62500000000000 0.37500000000000 0.87500000000000 114.818 > 42 55 In 0.87500000000000 0.12500000000000 0.87500000000000 114.818 > 43 56 In 0.87500000000000 0.37500000000000 0.62500000000000 114.818 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0248543 0.0000000 0.0000000 0.0000000 4.0248543 0.0000000 0.0000000 0.0000000 4.0248543 -------------------------- Born effective charges -------------------------- 1 O -2.0978762 -0.0756322 0.0756322 -0.0756322 -2.0978762 0.0756322 0.0756322 0.0756322 -2.0978762 2 O -2.0978762 0.0756322 -0.0756322 0.0756322 -2.0978762 0.0756322 -0.0756322 0.0756322 -2.0978762 3 O -2.0978762 -0.0756322 -0.0756322 -0.0756322 -2.0978762 -0.0756322 -0.0756322 -0.0756322 -2.0978762 4 O -2.0978762 -0.0756322 0.0756322 -0.0756322 -2.0978762 0.0756322 0.0756322 0.0756322 -2.0978762 5 O -2.0978762 0.0756322 0.0756322 0.0756322 -2.0978762 -0.0756322 0.0756322 -0.0756322 -2.0978762 6 O -2.0978762 0.0756322 -0.0756322 0.0756322 -2.0978762 0.0756322 -0.0756322 0.0756322 -2.0978762 7 O -2.0978762 0.0756322 0.0756322 0.0756322 -2.0978762 -0.0756322 0.0756322 -0.0756322 -2.0978762 8 O -2.0978762 -0.0756322 -0.0756322 -0.0756322 -2.0978762 -0.0756322 -0.0756322 -0.0756322 -2.0978762 9 Ca 2.4103427 0.0000000 0.0000000 0.0000000 2.4103427 0.0000000 0.0000000 0.0000000 2.4103427 10 Ca 2.4103427 0.0000000 0.0000000 0.0000000 2.4103427 0.0000000 0.0000000 0.0000000 2.4103427 11 In 2.9905811 0.4491820 0.4491820 0.4491820 2.9905811 0.4491820 0.4491820 0.4491820 2.9905811 12 In 2.9905811 -0.4491820 -0.4491820 -0.4491820 2.9905811 0.4491820 -0.4491820 0.4491820 2.9905811 13 In 2.9905811 -0.4491820 0.4491820 -0.4491820 2.9905811 -0.4491820 0.4491820 -0.4491820 2.9905811 14 In 2.9905811 0.4491820 -0.4491820 0.4491820 2.9905811 -0.4491820 -0.4491820 -0.4491820 2.9905811 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 41, 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: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:10:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:10:09]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.635326500000000 4.635326500000000 b 4.635326500000000 0.000000000000000 4.635326500000000 c 4.635326500000000 4.635326500000000 0.000000000000000 Atomic positions (fractional): 1 O 0.36164534961498 0.36164534961498 0.91506395115506 15.999 2 O 0.36164534961498 0.91506395115506 0.36164534961498 15.999 3 O 0.36164534961498 0.36164534961498 0.36164534961498 15.999 4 O 0.88835465038502 0.88835465038502 0.33493604884494 15.999 5 O 0.33493604884494 0.88835465038502 0.88835465038502 15.999 6 O 0.88835465038502 0.33493604884494 0.88835465038502 15.999 7 O 0.91506395115506 0.36164534961498 0.36164534961498 15.999 8 O 0.88835465038502 0.88835465038502 0.88835465038502 15.999 9 Ca 0.75000000000000 0.75000000000000 0.75000000000000 40.078 10 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 11 In 0.12500000000000 0.12500000000000 0.12500000000000 114.818 12 In 0.62500000000000 0.12500000000000 0.12500000000000 114.818 13 In 0.12500000000000 0.62500000000000 0.12500000000000 114.818 14 In 0.12500000000000 0.12500000000000 0.62500000000000 114.818 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.270652999999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.270652999999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.270652999999999 Atomic positions (fractional): 1 O 0.63835465038502 0.13835465038502 0.86164534961498 15.999 > 1 2 O 0.13835465038502 0.86164534961498 0.63835465038502 15.999 > 2 3 O 0.36164534961498 0.86164534961498 0.86164534961498 15.999 > 3 4 O 0.11164534961498 0.11164534961498 0.88835465038502 15.999 > 4 5 O 0.38835465038502 0.11164534961498 0.61164534961498 15.999 > 5 6 O 0.11164534961498 0.38835465038502 0.61164534961498 15.999 > 6 7 O 0.86164534961498 0.13835465038502 0.63835465038502 15.999 > 7 8 O 0.38835465038502 0.38835465038502 0.88835465038502 15.999 > 8 9 O 0.63835465038502 0.63835465038502 0.36164534961498 15.999 > 1 10 O 0.13835465038502 0.36164534961498 0.13835465038502 15.999 > 2 11 O 0.36164534961498 0.36164534961498 0.36164534961498 15.999 > 3 12 O 0.11164534961498 0.61164534961498 0.38835465038502 15.999 > 4 13 O 0.38835465038502 0.61164534961498 0.11164534961498 15.999 > 5 14 O 0.11164534961498 0.88835465038502 0.11164534961498 15.999 > 6 15 O 0.86164534961498 0.63835465038502 0.13835465038502 15.999 > 7 16 O 0.38835465038502 0.88835465038502 0.38835465038502 15.999 > 8 17 O 0.13835465038502 0.13835465038502 0.36164534961498 15.999 > 1 18 O 0.63835465038502 0.86164534961498 0.13835465038502 15.999 > 2 19 O 0.86164534961498 0.86164534961498 0.36164534961498 15.999 > 3 20 O 0.61164534961498 0.11164534961498 0.38835465038502 15.999 > 4 21 O 0.88835465038502 0.11164534961498 0.11164534961498 15.999 > 5 22 O 0.61164534961498 0.38835465038502 0.11164534961498 15.999 > 6 23 O 0.36164534961498 0.13835465038502 0.13835465038502 15.999 > 7 24 O 0.88835465038502 0.38835465038502 0.38835465038502 15.999 > 8 25 O 0.13835465038502 0.63835465038502 0.86164534961498 15.999 > 1 26 O 0.63835465038502 0.36164534961498 0.63835465038502 15.999 > 2 27 O 0.86164534961498 0.36164534961498 0.86164534961498 15.999 > 3 28 O 0.61164534961498 0.61164534961498 0.88835465038502 15.999 > 4 29 O 0.88835465038502 0.61164534961498 0.61164534961498 15.999 > 5 30 O 0.61164534961498 0.88835465038502 0.61164534961498 15.999 > 6 31 O 0.36164534961498 0.63835465038502 0.63835465038502 15.999 > 7 32 O 0.88835465038502 0.88835465038502 0.88835465038502 15.999 > 8 33 Ca 0.25000000000000 0.25000000000000 0.75000000000000 40.078 > 33 34 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 34 35 Ca 0.25000000000000 0.75000000000000 0.25000000000000 40.078 > 33 36 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 34 37 Ca 0.75000000000000 0.25000000000000 0.25000000000000 40.078 > 33 38 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 34 39 Ca 0.75000000000000 0.75000000000000 0.75000000000000 40.078 > 33 40 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 34 41 In 0.12500000000000 0.62500000000000 0.62500000000000 114.818 > 41 42 In 0.12500000000000 0.87500000000000 0.87500000000000 114.818 > 42 43 In 0.37500000000000 0.62500000000000 0.87500000000000 114.818 > 43 44 In 0.37500000000000 0.87500000000000 0.62500000000000 114.818 > 44 45 In 0.12500000000000 0.12500000000000 0.12500000000000 114.818 > 41 46 In 0.12500000000000 0.37500000000000 0.37500000000000 114.818 > 42 47 In 0.37500000000000 0.12500000000000 0.37500000000000 114.818 > 43 48 In 0.37500000000000 0.37500000000000 0.12500000000000 114.818 > 44 49 In 0.62500000000000 0.62500000000000 0.12500000000000 114.818 > 41 50 In 0.62500000000000 0.87500000000000 0.37500000000000 114.818 > 42 51 In 0.87500000000000 0.62500000000000 0.37500000000000 114.818 > 43 52 In 0.87500000000000 0.87500000000000 0.12500000000000 114.818 > 44 53 In 0.62500000000000 0.12500000000000 0.62500000000000 114.818 > 41 54 In 0.62500000000000 0.37500000000000 0.87500000000000 114.818 > 42 55 In 0.87500000000000 0.12500000000000 0.87500000000000 114.818 > 43 56 In 0.87500000000000 0.37500000000000 0.62500000000000 114.818 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.0248543 0.0000000 0.0000000 0.0000000 4.0248543 0.0000000 0.0000000 0.0000000 4.0248543 -------------------------- Born effective charges -------------------------- 1 O -2.0978762 -0.0756322 0.0756322 -0.0756322 -2.0978762 0.0756322 0.0756322 0.0756322 -2.0978762 2 O -2.0978762 0.0756322 -0.0756322 0.0756322 -2.0978762 0.0756322 -0.0756322 0.0756322 -2.0978762 3 O -2.0978762 -0.0756322 -0.0756322 -0.0756322 -2.0978762 -0.0756322 -0.0756322 -0.0756322 -2.0978762 4 O -2.0978762 -0.0756322 0.0756322 -0.0756322 -2.0978762 0.0756322 0.0756322 0.0756322 -2.0978762 5 O -2.0978762 0.0756322 0.0756322 0.0756322 -2.0978762 -0.0756322 0.0756322 -0.0756322 -2.0978762 6 O -2.0978762 0.0756322 -0.0756322 0.0756322 -2.0978762 0.0756322 -0.0756322 0.0756322 -2.0978762 7 O -2.0978762 0.0756322 0.0756322 0.0756322 -2.0978762 -0.0756322 0.0756322 -0.0756322 -2.0978762 8 O -2.0978762 -0.0756322 -0.0756322 -0.0756322 -2.0978762 -0.0756322 -0.0756322 -0.0756322 -2.0978762 9 Ca 2.4103427 0.0000000 0.0000000 0.0000000 2.4103427 0.0000000 0.0000000 0.0000000 2.4103427 10 Ca 2.4103427 0.0000000 0.0000000 0.0000000 2.4103427 0.0000000 0.0000000 0.0000000 2.4103427 11 In 2.9905811 0.4491820 0.4491820 0.4491820 2.9905811 0.4491820 0.4491820 0.4491820 2.9905811 12 In 2.9905811 -0.4491820 -0.4491820 -0.4491820 2.9905811 0.4491820 -0.4491820 0.4491820 2.9905811 13 In 2.9905811 -0.4491820 0.4491820 -0.4491820 2.9905811 -0.4491820 0.4491820 -0.4491820 2.9905811 14 In 2.9905811 0.4491820 -0.4491820 0.4491820 2.9905811 -0.4491820 -0.4491820 -0.4491820 2.9905811 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 307, Lambda: 0.15 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: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 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 2.706 ( 0.000 -0.000 -0.000) 0.000 2.706 ( -0.000 0.000 0.000) 0.000 2.706 ( -0.000 0.000 0.000) 0.000 4.401 ( -0.000 0.000 0.000) 0.000 4.401 ( -0.000 0.000 0.000) 0.000 4.401 ( 0.000 0.000 -0.000) 0.000 4.716 ( -0.000 0.000 0.000) 0.000 4.716 ( -0.000 0.000 -0.000) 0.000 6.236 ( 0.000 0.000 0.000) 0.000 6.236 ( -0.000 -0.000 -0.000) 0.000 6.236 ( 0.000 0.000 0.000) 0.000 8.094 ( 0.000 0.000 0.000) 0.000 8.094 ( -0.000 -0.000 0.000) 0.000 8.094 ( -0.000 0.000 0.000) 0.000 8.103 ( 0.000 0.000 -0.000) 0.000 8.103 ( 0.000 0.000 -0.000) 0.000 8.103 ( 0.000 -0.000 0.000) 0.000 8.411 ( -0.000 0.000 0.000) 0.000 9.049 ( 0.000 -0.000 -0.000) 0.000 9.049 ( 0.000 0.000 0.000) 0.000 10.244 ( 0.000 0.000 -0.000) 0.000 10.244 ( -0.000 0.000 -0.000) 0.000 10.244 ( -0.000 0.000 -0.000) 0.000 10.408 ( -0.000 -0.000 -0.000) 0.000 10.408 ( 0.000 0.000 -0.000) 0.000 10.408 ( 0.000 0.000 -0.000) 0.000 12.603 ( -0.000 0.000 0.000) 0.000 12.603 ( -0.000 -0.000 0.000) 0.000 12.603 ( 0.000 0.000 0.000) 0.000 13.273 ( 0.000 0.000 0.000) 0.000 13.273 ( 0.000 -0.000 -0.000) 0.000 13.942 ( 0.000 0.000 0.000) 0.000 13.942 ( 0.000 -0.000 0.000) 0.000 13.942 ( 0.000 -0.000 0.000) 0.000 14.752 ( 0.000 0.000 0.000) 0.000 14.752 ( -0.000 -0.000 0.000) 0.000 14.752 ( -0.000 -0.000 -0.000) 0.000 16.747 ( 0.000 -0.000 0.000) 0.000 17.376 ( 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: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( -14.021 14.021 14.021) 24.285 0.513 ( -14.021 14.021 14.021) 24.285 1.253 ( -34.205 34.205 34.205) 59.245 2.694 ( 0.641 -0.641 -0.641) 1.110 2.787 ( -4.076 4.076 4.076) 7.060 2.787 ( -4.076 4.076 4.076) 7.060 4.422 ( -0.667 0.667 0.667) 1.155 4.422 ( -0.667 0.667 0.667) 1.155 4.569 ( 6.685 -6.685 -6.685) 11.579 4.569 ( 6.685 -6.685 -6.685) 11.579 4.574 ( -8.275 8.275 8.275) 14.332 6.174 ( 3.280 -3.280 -3.280) 5.681 6.335 ( -4.665 4.665 4.665) 8.080 6.335 ( -4.665 4.665 4.665) 8.080 8.045 ( 2.917 -2.917 -2.917) 5.052 8.045 ( 2.917 -2.917 -2.917) 5.052 8.120 ( 6.220 -6.220 -6.220) 10.773 8.146 ( -2.353 2.353 2.353) 4.076 8.146 ( -2.353 2.353 2.353) 4.076 8.176 ( -4.438 4.438 4.438) 7.687 8.364 ( 1.638 -1.638 -1.638) 2.837 9.084 ( -2.295 2.295 2.295) 3.976 9.084 ( -2.295 2.295 2.295) 3.976 10.277 ( -1.375 1.375 1.375) 2.382 10.277 ( -1.375 1.375 1.375) 2.382 10.380 ( 1.529 -1.529 -1.529) 2.648 10.481 ( -4.148 4.148 4.148) 7.185 10.481 ( -4.148 4.148 4.148) 7.185 12.328 ( 7.991 -7.991 -7.991) 13.840 12.619 ( -0.826 0.826 0.826) 1.430 12.619 ( -0.826 0.826 0.826) 1.430 13.034 ( -10.909 10.909 10.909) 18.895 13.243 ( 1.635 -1.635 -1.635) 2.833 13.243 ( 1.635 -1.635 -1.635) 2.833 13.943 ( -0.051 0.051 0.051) 0.089 13.943 ( -0.051 0.051 0.051) 0.089 14.738 ( 0.798 -0.798 -0.798) 1.382 14.738 ( 0.798 -0.798 -0.798) 1.382 14.825 ( -3.955 3.955 3.955) 6.850 16.740 ( 0.715 -0.715 -0.715) 1.239 17.038 ( 1.676 -1.676 -1.676) 2.903 17.393 ( -0.787 0.787 0.787) 1.363 ======================= Grid point 2 (3/35) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.001 ( -13.023 13.023 13.023) 22.557 1.001 ( -13.023 13.023 13.023) 22.557 2.437 ( -31.365 31.365 31.365) 54.327 2.664 ( 0.914 -0.914 -0.914) 1.583 2.944 ( -3.700 3.700 3.700) 6.408 2.944 ( -3.700 3.700 3.700) 6.408 4.215 ( 9.188 -9.188 -9.188) 15.914 4.215 ( 9.188 -9.188 -9.188) 15.914 4.557 ( -4.091 4.091 4.091) 7.086 4.557 ( -4.091 4.091 4.091) 7.086 4.966 ( -12.435 12.435 12.435) 21.539 6.029 ( 4.124 -4.124 -4.124) 7.144 6.504 ( -4.008 4.008 4.008) 6.941 6.504 ( -4.008 4.008 4.008) 6.941 7.762 ( 12.873 -12.873 -12.873) 22.297 7.916 ( 3.891 -3.891 -3.891) 6.740 7.916 ( 3.891 -3.891 -3.891) 6.740 8.214 ( -0.937 0.937 0.937) 1.623 8.214 ( -0.937 0.937 0.937) 1.623 8.304 ( 2.253 -2.253 -2.253) 3.902 8.393 ( -7.265 7.265 7.265) 12.584 9.248 ( -7.003 7.003 7.003) 12.129 9.248 ( -7.003 7.003 7.003) 12.129 10.300 ( 2.905 -2.905 -2.905) 5.031 10.327 ( -1.463 1.463 1.463) 2.535 10.327 ( -1.463 1.463 1.463) 2.535 10.677 ( -5.984 5.984 5.984) 10.365 10.677 ( -5.984 5.984 5.984) 10.365 12.074 ( 6.079 -6.079 -6.079) 10.528 12.656 ( -1.155 1.155 1.155) 2.001 12.656 ( -1.155 1.155 1.155) 2.001 13.161 ( 2.770 -2.770 -2.770) 4.798 13.161 ( 2.770 -2.770 -2.770) 4.798 13.434 ( -10.987 10.987 10.987) 19.030 13.948 ( -0.247 0.247 0.247) 0.427 13.948 ( -0.247 0.247 0.247) 0.427 14.696 ( 1.450 -1.450 -1.450) 2.511 14.696 ( 1.450 -1.450 -1.450) 2.511 15.024 ( -6.908 6.908 6.908) 11.966 16.652 ( 4.646 -4.646 -4.646) 8.047 17.000 ( 0.036 -0.036 -0.036) 0.062 17.424 ( -0.873 0.873 0.873) 1.512 ======================= Grid point 3 (4/35) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( -11.011 11.011 11.011) 19.072 1.438 ( -11.011 11.011 11.011) 19.072 2.633 ( 0.744 -0.744 -0.744) 1.289 2.992 ( 1.447 -1.447 -1.447) 2.506 2.992 ( 1.447 -1.447 -1.447) 2.506 3.479 ( -25.944 25.944 25.944) 44.937 3.932 ( 5.785 -5.785 -5.785) 10.019 3.932 ( 5.785 -5.785 -5.785) 10.019 4.748 ( -5.970 5.970 5.970) 10.341 4.748 ( -5.970 5.970 5.970) 10.341 5.348 ( -6.676 6.676 6.676) 11.563 5.949 ( -0.774 0.774 0.774) 1.341 6.594 ( -0.958 0.958 0.958) 1.660 6.594 ( -0.958 0.958 0.958) 1.660 7.266 ( 13.330 -13.330 -13.330) 23.088 7.789 ( 2.902 -2.902 -2.902) 5.026 7.789 ( 2.902 -2.902 -2.902) 5.026 8.177 ( 4.790 -4.790 -4.790) 8.297 8.212 ( 0.741 -0.741 -0.741) 1.283 8.212 ( 0.741 -0.741 -0.741) 1.283 8.665 ( -7.268 7.268 7.268) 12.589 9.549 ( -8.706 8.706 8.706) 15.079 9.549 ( -8.706 8.706 8.706) 15.079 10.180 ( 3.521 -3.521 -3.521) 6.099 10.389 ( -2.063 2.063 2.063) 3.573 10.389 ( -2.063 2.063 2.063) 3.573 10.857 ( -3.495 3.495 3.495) 6.053 10.857 ( -3.495 3.495 3.495) 6.053 11.896 ( 3.751 -3.751 -3.751) 6.497 12.695 ( -0.953 0.953 0.953) 1.651 12.695 ( -0.953 0.953 0.953) 1.651 13.059 ( 2.653 -2.653 -2.653) 4.596 13.059 ( 2.653 -2.653 -2.653) 4.596 13.795 ( -8.624 8.624 8.624) 14.936 13.960 ( -0.409 0.409 0.409) 0.708 13.960 ( -0.409 0.409 0.409) 0.708 14.640 ( 1.567 -1.567 -1.567) 2.714 14.640 ( 1.567 -1.567 -1.567) 2.714 15.310 ( -8.833 8.833 8.833) 15.299 16.412 ( 8.333 -8.333 -8.333) 14.433 17.025 ( -1.075 1.075 1.075) 1.863 17.452 ( -0.636 0.636 0.636) 1.101 ======================= Grid point 4 (5/35) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.750 ( -5.341 5.341 5.341) 9.251 1.750 ( -5.341 5.341 5.341) 9.251 2.614 ( 0.280 -0.280 -0.280) 0.485 2.885 ( 2.915 -2.915 -2.915) 5.049 2.885 ( 2.915 -2.915 -2.915) 5.049 3.809 ( 1.418 -1.418 -1.418) 2.457 3.809 ( 1.418 -1.418 -1.418) 2.457 4.213 ( -12.623 12.623 12.623) 21.864 4.928 ( -3.120 3.120 3.120) 5.404 4.928 ( -3.120 3.120 3.120) 5.404 5.432 ( 0.002 -0.002 -0.002) 0.003 6.000 ( 0.241 -0.241 -0.241) 0.418 6.593 ( 0.453 -0.453 -0.453) 0.785 6.593 ( 0.453 -0.453 -0.453) 0.785 6.938 ( 3.688 -3.688 -3.688) 6.387 7.719 ( 0.970 -0.970 -0.970) 1.680 7.719 ( 0.970 -0.970 -0.970) 1.680 8.003 ( 3.596 -3.596 -3.596) 6.229 8.186 ( 0.469 -0.469 -0.469) 0.813 8.186 ( 0.469 -0.469 -0.469) 0.813 8.869 ( -3.339 3.339 3.339) 5.783 9.791 ( -3.785 3.785 3.785) 6.555 9.791 ( -3.785 3.785 3.785) 6.555 10.074 ( 1.880 -1.880 -1.880) 3.256 10.466 ( -1.732 1.732 1.732) 3.000 10.466 ( -1.732 1.732 1.732) 3.000 10.918 ( -0.284 0.284 0.284) 0.492 10.918 ( -0.284 0.284 0.284) 0.492 11.806 ( 1.241 -1.241 -1.241) 2.150 12.721 ( -0.416 0.416 0.416) 0.721 12.721 ( -0.416 0.416 0.416) 0.721 12.988 ( 1.104 -1.104 -1.104) 1.913 12.988 ( 1.104 -1.104 -1.104) 1.913 13.973 ( -0.225 0.225 0.225) 0.389 13.973 ( -0.225 0.225 0.225) 0.389 14.018 ( -3.318 3.318 3.318) 5.747 14.596 ( 0.719 -0.719 -0.719) 1.245 14.596 ( 0.719 -0.719 -0.719) 1.245 15.642 ( -8.948 8.948 8.948) 15.498 16.086 ( 8.949 -8.949 -8.949) 15.499 17.057 ( -0.521 0.521 0.521) 0.903 17.468 ( -0.235 0.235 0.235) 0.406 ======================= Grid point 10 (6/35) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.751 ( 0.000 -0.000 30.664) 30.664 0.751 ( 0.000 -0.000 30.664) 30.664 1.294 ( 0.000 -0.000 53.390) 53.390 2.752 ( 0.000 -0.000 2.723) 2.723 2.752 ( 0.000 -0.000 2.723) 2.723 2.801 ( 0.000 -0.000 7.708) 7.708 4.413 ( -0.000 0.000 -18.781) 18.781 4.474 ( 0.000 -0.000 6.311) 6.311 4.474 ( 0.000 -0.000 6.311) 6.311 4.552 ( 0.000 -0.000 10.791) 10.791 4.677 ( -0.000 0.000 -3.268) 3.268 6.104 ( -0.000 0.000 -10.284) 10.284 6.104 ( -0.000 0.000 -10.284) 10.284 6.544 ( 0.000 -0.000 18.898) 18.898 8.059 ( -0.000 0.000 -12.192) 12.192 8.070 ( -0.000 0.000 -2.806) 2.806 8.070 ( -0.000 0.000 -2.806) 2.806 8.114 ( 0.000 -0.000 1.630) 1.630 8.224 ( 0.000 -0.000 10.542) 10.542 8.224 ( 0.000 -0.000 10.542) 10.542 8.316 ( -0.000 0.000 -7.821) 7.821 8.964 ( -0.000 0.000 -6.239) 6.239 9.266 ( 0.000 -0.000 17.146) 17.146 10.263 ( 0.000 -0.000 0.487) 0.487 10.263 ( 0.000 -0.000 0.487) 0.487 10.400 ( 0.000 -0.000 0.254) 0.254 10.400 ( 0.000 -0.000 0.254) 0.254 10.575 ( 0.000 -0.000 12.910) 12.910 12.614 ( 0.000 -0.000 1.480) 1.480 12.640 ( 0.000 -0.000 3.062) 3.062 12.640 ( 0.000 -0.000 3.062) 3.062 12.801 ( 0.000 -0.000 7.823) 7.823 13.216 ( -0.000 0.000 -4.777) 4.777 13.246 ( -0.000 0.000 -2.532) 2.532 13.945 ( 0.000 -0.000 0.175) 0.175 13.945 ( 0.000 -0.000 0.175) 0.175 14.747 ( -0.000 0.000 -0.526) 0.526 14.747 ( -0.000 0.000 -0.526) 0.526 14.838 ( 0.000 -0.000 6.887) 6.887 16.746 ( -0.000 0.000 -0.020) 0.020 16.983 ( -0.000 0.000 -7.358) 7.358 17.393 ( 0.000 -0.000 0.830) 0.830 ======================= Grid point 11 (7/35) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( 1.059 -1.059 30.583) 30.619 1.151 ( -3.340 3.340 27.452) 27.856 2.211 ( -20.736 20.736 40.979) 50.391 2.733 ( 2.793 -2.793 2.539) 4.695 2.867 ( -6.323 6.323 4.395) 9.964 2.950 ( -2.218 2.218 7.533) 8.160 4.145 ( 4.259 -4.259 -15.376) 16.513 4.454 ( 9.608 -9.608 -2.235) 13.770 4.503 ( 1.359 -1.359 5.724) 6.038 4.629 ( -1.266 1.266 7.725) 7.930 4.880 ( -10.142 10.142 16.172) 21.616 5.981 ( -0.591 0.591 -11.487) 11.518 6.089 ( -9.378 9.378 -13.126) 18.660 6.767 ( -0.429 0.429 15.917) 15.929 7.838 ( 3.028 -3.028 -14.832) 15.438 7.879 ( 9.772 -9.772 -10.553) 17.388 7.997 ( 2.495 -2.495 -3.783) 5.173 8.185 ( -2.913 2.913 2.319) 4.728 8.255 ( -2.008 2.008 -6.552) 7.141 8.342 ( 2.707 -2.707 11.698) 12.308 8.383 ( -1.449 1.449 12.045) 12.218 8.973 ( -7.286 7.286 -5.064) 11.482 9.469 ( 1.670 -1.670 22.607) 22.730 10.266 ( -0.796 0.796 -2.960) 3.167 10.359 ( -2.440 2.440 3.430) 4.866 10.381 ( 2.383 -2.383 2.823) 4.396 10.432 ( -6.011 6.011 -2.701) 8.920 10.788 ( -2.315 2.315 16.221) 16.548 12.350 ( 15.496 -15.496 6.929) 22.984 12.648 ( -0.486 0.486 2.789) 2.873 12.685 ( 0.023 -0.023 4.148) 4.148 13.132 ( 0.958 -0.958 -6.810) 6.944 13.184 ( 0.929 -0.929 -3.468) 3.708 13.235 ( -14.081 14.081 7.305) 21.211 13.949 ( -0.162 0.162 0.214) 0.313 13.957 ( -0.562 0.562 1.212) 1.449 14.694 ( 2.235 -2.235 -1.803) 3.639 14.724 ( 1.102 -1.102 -1.090) 1.902 15.000 ( -4.302 4.302 9.459) 11.246 16.721 ( 3.149 -3.149 -1.181) 4.607 16.904 ( -2.673 2.673 -8.532) 9.332 17.408 ( -0.738 0.738 -0.044) 1.044 ======================= Grid point 12 (8/35) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( -2.619 2.619 27.296) 27.547 1.540 ( -3.708 3.708 22.169) 22.780 2.694 ( 2.608 -2.608 2.057) 4.223 2.908 ( -9.612 9.612 2.469) 13.816 3.026 ( 1.895 -1.895 3.237) 4.202 3.332 ( -16.986 16.986 32.832) 40.682 3.886 ( 3.979 -3.979 -9.055) 10.661 4.145 ( 10.834 -10.834 -3.449) 15.705 4.571 ( -3.154 3.154 2.385) 5.058 4.806 ( -3.000 3.000 9.534) 10.435 5.304 ( -7.822 7.822 12.536) 16.718 5.902 ( -2.459 2.459 -3.901) 5.226 6.195 ( -11.498 11.498 -11.472) 19.900 6.900 ( 3.551 -3.551 9.991) 11.182 7.421 ( 13.501 -13.501 -13.878) 23.605 7.626 ( -0.904 0.904 -15.292) 15.345 7.878 ( 3.301 -3.301 -3.783) 6.009 8.178 ( 1.279 -1.279 -8.970) 9.151 8.242 ( 0.855 -0.855 2.248) 2.553 8.369 ( 6.122 -6.122 11.280) 14.220 8.597 ( -5.903 5.903 9.192) 12.417 9.192 ( -13.093 13.093 -1.298) 18.562 9.730 ( -0.485 0.485 20.323) 20.335 10.196 ( 2.141 -2.141 -5.555) 6.327 10.389 ( 0.609 -0.609 2.708) 2.842 10.397 ( -0.255 0.255 3.850) 3.867 10.640 ( -9.995 9.995 -0.276) 14.137 11.024 ( -0.065 0.065 16.326) 16.326 12.112 ( 11.819 -11.819 7.632) 18.375 12.691 ( -0.372 0.372 2.169) 2.232 12.727 ( 0.651 -0.651 3.644) 3.759 13.024 ( 0.694 -0.694 -6.961) 7.030 13.082 ( 2.419 -2.419 -4.706) 5.818 13.635 ( -11.220 11.220 6.303) 17.074 13.957 ( -0.368 0.368 0.055) 0.523 14.009 ( -0.509 0.509 5.359) 5.407 14.615 ( 1.312 -1.312 -3.866) 4.288 14.672 ( 1.752 -1.752 -1.588) 2.943 15.251 ( -6.385 6.385 10.739) 14.031 16.534 ( 8.010 -8.010 -5.822) 12.737 16.925 ( -4.754 4.754 -5.093) 8.435 17.424 ( -1.195 1.195 -1.309) 2.137 ======================= Grid point 13 (9/35) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.807 ( -1.719 1.719 23.680) 23.805 1.821 ( -0.997 0.997 12.551) 12.630 2.665 ( 1.987 -1.987 2.794) 3.963 2.954 ( 5.040 -5.040 1.606) 7.307 2.983 ( 2.487 -2.487 0.727) 3.591 3.776 ( -0.867 0.867 -1.721) 2.113 3.904 ( 6.203 -6.203 -2.294) 9.067 4.087 ( -13.671 13.671 21.262) 28.737 4.702 ( -7.146 7.146 -2.470) 10.403 4.930 ( -1.384 1.384 0.076) 1.958 5.489 ( -1.475 1.475 5.574) 5.951 5.992 ( -1.183 1.183 1.500) 2.247 6.379 ( -10.504 10.504 -1.032) 14.890 6.792 ( 7.715 -7.715 -3.045) 11.328 7.011 ( 8.482 -8.482 -5.066) 13.021 7.580 ( -6.198 6.198 -7.087) 11.272 7.757 ( 2.652 -2.652 -4.203) 5.633 7.989 ( 2.851 -2.851 -11.813) 12.483 8.227 ( 1.952 -1.952 2.254) 3.564 8.345 ( 6.740 -6.740 11.396) 14.856 8.840 ( -4.699 4.699 7.193) 9.793 9.505 ( -13.498 13.498 -1.815) 19.175 9.876 ( 2.016 -2.016 4.025) 4.932 10.065 ( 2.240 -2.240 -5.858) 6.660 10.438 ( -1.629 1.629 2.773) 3.605 10.457 ( -1.237 1.237 1.970) 2.635 10.866 ( -5.189 5.189 7.409) 10.427 11.141 ( 5.782 -5.782 13.696) 15.951 11.965 ( 8.221 -8.221 8.144) 14.195 12.712 ( -0.476 0.476 -0.324) 0.746 12.739 ( 0.589 -0.589 1.314) 1.556 12.955 ( -0.481 0.481 -3.749) 3.810 12.973 ( 1.355 -1.355 -5.151) 5.496 13.905 ( -6.481 6.481 3.563) 9.833 13.964 ( -0.412 0.412 -0.544) 0.797 14.085 ( 1.857 -1.857 7.532) 7.977 14.555 ( -0.679 0.679 -4.024) 4.137 14.613 ( 1.381 -1.381 -1.432) 2.421 15.551 ( -7.882 7.882 9.690) 14.770 16.238 ( 9.952 -9.952 -5.796) 15.221 16.974 ( -3.844 3.844 -4.581) 7.109 17.433 ( -1.455 1.455 -2.376) 3.143 ======================= Grid point 14 (10/35) ======================= q-point: (-0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.820 ( 6.364 -6.364 -2.553) 9.355 2.014 ( 6.858 -6.858 17.546) 20.048 2.675 ( 2.022 -2.022 6.175) 6.805 2.915 ( 0.573 -0.573 5.360) 5.421 2.926 ( 2.598 -2.598 4.687) 5.956 3.782 ( 1.729 -1.729 -2.631) 3.591 3.830 ( -2.281 2.281 2.998) 4.404 4.336 ( 4.721 -4.721 -2.376) 7.087 4.830 ( -6.183 6.183 -3.569) 9.444 4.860 ( 1.354 -1.354 -10.464) 10.638 5.565 ( 4.478 -4.478 6.767) 9.268 5.952 ( -2.070 2.070 -3.254) 4.377 6.563 ( 6.165 -6.165 -5.426) 10.269 6.662 ( -6.898 6.898 11.496) 15.077 6.908 ( -0.076 0.076 1.035) 1.040 7.646 ( -3.913 3.913 -6.839) 8.797 7.655 ( 0.591 -0.591 -6.079) 6.136 7.903 ( -5.793 5.793 -1.820) 8.393 8.220 ( 1.145 -1.145 2.997) 3.407 8.331 ( 6.032 -6.032 11.889) 14.633 8.928 ( 2.540 -2.540 1.610) 3.936 9.743 ( 4.454 -4.454 -11.233) 12.878 9.763 ( -8.845 8.845 -1.151) 12.562 9.984 ( -1.363 1.363 -4.847) 5.216 10.473 ( 0.646 -0.646 -1.278) 1.571 10.478 ( 0.177 -0.177 -0.344) 0.425 11.043 ( 1.057 -1.057 11.768) 11.863 11.079 ( 9.928 -9.928 8.670) 16.501 11.920 ( 4.444 -4.444 9.830) 11.668 12.714 ( -0.701 0.701 -1.274) 1.615 12.739 ( 0.489 -0.489 0.638) 0.941 12.909 ( -1.784 1.784 -5.887) 6.405 12.956 ( -1.877 1.877 -0.677) 2.739 13.961 ( -0.235 0.235 -1.235) 1.279 14.043 ( 1.420 -1.420 6.152) 6.471 14.056 ( 2.526 -2.526 -0.420) 3.596 14.551 ( -1.906 1.906 -2.498) 3.675 14.583 ( -0.055 0.055 -0.573) 0.578 15.716 ( 2.912 -2.912 -5.061) 6.525 16.076 ( -0.939 0.939 10.090) 10.177 16.989 ( -2.505 2.505 -5.874) 6.860 17.437 ( -1.353 1.353 -2.672) 3.287 ======================= Grid point 15 (11/35) ======================= q-point: (-0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( 11.302 -11.302 -9.512) 18.600 1.883 ( 17.181 -17.181 11.631) 26.938 2.698 ( 2.375 -2.375 6.573) 7.382 2.971 ( -0.419 0.419 2.113) 2.194 3.001 ( -0.894 0.894 3.139) 3.384 3.771 ( -3.921 3.921 -1.951) 5.879 3.856 ( 19.987 -19.987 -10.099) 30.016 3.976 ( -0.599 0.599 5.374) 5.441 4.668 ( 2.430 -2.430 -11.716) 12.209 4.850 ( 1.591 -1.591 -3.267) 3.967 5.479 ( 5.089 -5.089 0.613) 7.223 5.960 ( 0.431 -0.431 -3.171) 3.229 6.346 ( 4.117 -4.117 -10.525) 12.028 6.911 ( 1.958 -1.958 16.276) 16.510 7.101 ( -11.636 11.636 9.732) 19.119 7.610 ( -4.720 4.720 -7.709) 10.198 7.687 ( -7.563 7.563 -7.238) 12.915 8.108 ( -6.417 6.417 5.134) 10.427 8.243 ( 0.328 -0.328 3.590) 3.620 8.337 ( 5.284 -5.284 11.200) 13.464 8.772 ( 7.926 -7.926 -4.444) 12.057 9.441 ( 5.254 -5.254 -17.293) 18.822 9.802 ( 5.770 -5.770 -0.027) 8.160 10.064 ( -8.051 8.051 -1.850) 11.535 10.409 ( 2.203 -2.203 -1.644) 3.522 10.432 ( 2.239 -2.239 -1.380) 3.454 10.907 ( 9.015 -9.015 1.145) 12.800 11.059 ( 6.582 -6.582 5.967) 11.057 11.982 ( 1.579 -1.579 12.041) 12.247 12.713 ( 0.197 -0.197 -0.478) 0.553 12.718 ( 1.649 -1.649 0.127) 2.335 12.931 ( -5.571 5.571 -4.764) 9.207 13.028 ( -3.378 3.378 1.460) 4.995 13.871 ( 7.466 -7.466 -6.167) 12.228 13.949 ( -0.100 0.100 -1.254) 1.262 14.068 ( 4.066 -4.066 5.298) 7.819 14.586 ( -3.284 3.284 -1.882) 5.011 14.601 ( -1.548 1.548 0.102) 2.191 15.453 ( 9.442 -9.442 -5.841) 14.575 16.360 ( -6.666 6.666 13.115) 16.151 16.956 ( -1.830 1.830 -7.864) 8.279 17.434 ( -0.781 0.781 -2.076) 2.352 ======================= Grid point 16 (12/35) ======================= q-point: (-0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( 13.386 -13.386 -8.718) 20.842 1.533 ( 21.205 -21.205 8.162) 31.080 2.722 ( 1.817 -1.817 5.660) 6.216 2.789 ( 17.109 -17.109 -15.389) 28.675 2.959 ( 3.275 -3.275 -4.495) 6.455 3.180 ( 19.319 -19.319 1.389) 27.357 3.949 ( -10.954 10.954 0.943) 15.520 4.191 ( -7.558 7.558 6.437) 12.477 4.504 ( 1.845 -1.845 -6.264) 6.786 4.723 ( 5.893 -5.893 -0.096) 8.335 5.227 ( 15.306 -15.306 -2.678) 21.810 5.967 ( -2.558 2.558 3.236) 4.854 6.185 ( -3.805 3.805 -15.065) 15.997 6.902 ( 10.765 -10.765 8.664) 17.516 7.569 ( -14.410 14.410 10.553) 22.949 7.720 ( -8.916 8.916 -2.857) 12.929 7.821 ( -8.839 8.839 -4.128) 13.165 8.261 ( -1.762 1.762 2.190) 3.318 8.275 ( 0.962 -0.962 3.341) 3.608 8.327 ( 4.536 -4.536 6.591) 9.197 8.501 ( 8.620 -8.620 -5.629) 13.428 9.146 ( 3.190 -3.190 -11.918) 12.743 9.562 ( 12.446 -12.446 -0.027) 17.601 10.236 ( -5.780 5.780 1.300) 8.277 10.360 ( 2.427 -2.427 -0.787) 3.522 10.361 ( 1.085 -1.085 -0.072) 1.536 10.685 ( 7.561 -7.561 -4.232) 11.500 10.894 ( 9.530 -9.530 0.326) 13.481 12.119 ( -1.246 1.246 10.780) 10.923 12.673 ( 1.759 -1.759 -0.416) 2.522 12.686 ( 1.077 -1.077 -1.240) 1.963 13.046 ( -6.221 6.221 -1.097) 8.867 13.131 ( -3.300 3.300 1.671) 4.957 13.560 ( 10.778 -10.778 -7.910) 17.173 13.940 ( -0.117 0.117 -0.607) 0.629 14.013 ( 3.677 -3.677 2.369) 5.714 14.650 ( -2.177 2.177 0.174) 3.084 14.652 ( -3.208 3.208 -0.789) 4.605 15.176 ( 9.361 -9.361 -2.257) 13.429 16.638 ( -3.931 3.931 10.257) 11.666 16.907 ( -2.955 2.955 -8.364) 9.350 17.424 ( 0.046 -0.046 -1.041) 1.043 ======================= Grid point 17 (13/35) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( 14.554 -14.554 0.000) 20.582 1.069 ( 22.068 -22.068 0.000) 31.209 1.942 ( 37.132 -37.132 0.000) 52.512 2.731 ( 1.122 -1.122 0.000) 1.586 2.816 ( 4.089 -4.089 0.000) 5.783 2.929 ( 7.525 -7.525 0.000) 10.642 4.265 ( -13.704 13.704 0.000) 19.381 4.414 ( -5.756 5.756 0.000) 8.141 4.431 ( 1.217 -1.217 0.000) 1.721 4.610 ( 2.915 -2.915 0.000) 4.122 4.807 ( 15.529 -15.529 0.000) 21.961 6.101 ( -4.456 4.456 0.000) 6.301 6.167 ( -3.644 3.644 0.000) 5.154 6.658 ( 12.859 -12.859 0.000) 18.185 7.908 ( -7.318 7.318 0.000) 10.349 7.938 ( -9.547 9.547 0.000) 13.501 8.007 ( -8.121 8.121 0.000) 11.485 8.210 ( 4.455 -4.455 0.000) 6.301 8.252 ( 3.463 -3.463 0.000) 4.897 8.266 ( 6.869 -6.869 0.000) 9.715 8.327 ( -0.684 0.684 0.000) 0.967 9.039 ( 0.333 -0.333 0.000) 0.471 9.280 ( 10.173 -10.173 0.000) 14.387 10.301 ( 2.080 -2.080 0.000) 2.941 10.335 ( 1.645 -1.645 0.000) 2.326 10.354 ( -2.943 2.943 0.000) 4.162 10.487 ( 5.048 -5.048 0.000) 7.140 10.659 ( 9.106 -9.106 0.000) 12.877 12.272 ( -4.922 4.922 0.000) 6.961 12.633 ( 1.244 -1.244 0.000) 1.759 12.645 ( 1.418 -1.418 0.000) 2.005 13.172 ( -4.336 4.336 0.000) 6.132 13.212 ( -2.433 2.433 0.000) 3.441 13.218 ( 12.258 -12.258 0.000) 17.336 13.940 ( -0.104 0.104 0.000) 0.148 13.964 ( 1.526 -1.526 0.000) 2.158 14.702 ( -1.919 1.919 0.000) 2.714 14.710 ( -1.949 1.949 0.000) 2.757 14.956 ( 7.744 -7.744 0.000) 10.952 16.742 ( -0.270 0.270 0.000) 0.382 16.953 ( -4.649 4.649 0.000) 6.575 17.408 ( 0.738 -0.738 0.000) 1.043 ======================= Grid point 20 (14/35) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( 0.000 -0.000 26.550) 26.550 1.446 ( 0.000 -0.000 26.550) 26.550 2.539 ( 0.000 -0.000 49.831) 49.831 2.782 ( -0.000 0.000 -0.448) 0.448 2.782 ( -0.000 0.000 -0.448) 0.448 3.056 ( 0.000 -0.000 12.999) 12.999 4.052 ( -0.000 0.000 -8.724) 8.724 4.559 ( -0.000 0.000 -6.552) 6.552 4.691 ( 0.000 -0.000 10.432) 10.432 4.691 ( 0.000 -0.000 10.432) 10.432 4.910 ( 0.000 -0.000 18.302) 18.302 5.804 ( -0.000 0.000 -12.961) 12.961 5.804 ( -0.000 0.000 -12.961) 12.961 6.892 ( 0.000 -0.000 7.490) 7.490 7.666 ( -0.000 0.000 -19.736) 19.736 7.961 ( -0.000 0.000 -6.141) 6.141 7.961 ( -0.000 0.000 -6.141) 6.141 8.044 ( -0.000 0.000 -14.705) 14.705 8.170 ( 0.000 -0.000 3.007) 3.007 8.577 ( 0.000 -0.000 18.151) 18.151 8.577 ( 0.000 -0.000 18.151) 18.151 8.794 ( -0.000 0.000 -7.352) 7.352 9.819 ( 0.000 -0.000 27.968) 27.968 10.214 ( -0.000 0.000 -4.179) 4.179 10.214 ( -0.000 0.000 -4.179) 4.179 10.451 ( 0.000 -0.000 3.004) 3.004 10.451 ( 0.000 -0.000 3.004) 3.004 10.970 ( 0.000 -0.000 19.107) 19.107 12.683 ( 0.000 -0.000 2.448) 2.448 12.750 ( 0.000 -0.000 6.070) 6.070 12.750 ( 0.000 -0.000 6.070) 6.070 13.045 ( -0.000 0.000 -9.391) 9.391 13.064 ( 0.000 -0.000 13.492) 13.492 13.167 ( -0.000 0.000 -1.953) 1.953 13.947 ( -0.000 0.000 -0.083) 0.083 13.947 ( -0.000 0.000 -0.083) 0.083 14.720 ( -0.000 0.000 -1.864) 1.864 14.720 ( -0.000 0.000 -1.864) 1.864 15.057 ( 0.000 -0.000 10.663) 10.663 16.737 ( -0.000 0.000 -12.978) 12.978 16.753 ( 0.000 -0.000 0.902) 0.902 17.391 ( -0.000 0.000 -1.397) 1.397 ======================= Grid point 21 (15/35) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.752 ( -1.050 1.050 21.019) 21.072 1.774 ( -1.596 1.596 26.858) 26.952 2.758 ( 1.338 -1.338 0.309) 1.917 2.760 ( -2.627 2.627 2.446) 4.449 3.184 ( 3.022 -3.022 12.140) 12.870 3.341 ( -14.833 14.833 36.392) 42.005 3.935 ( 4.754 -4.754 -1.349) 6.857 4.337 ( 9.358 -9.358 -6.842) 14.898 4.700 ( 5.616 -5.616 9.250) 12.191 4.832 ( -2.112 2.112 5.261) 6.050 5.259 ( -7.121 7.121 12.132) 15.766 5.746 ( -5.701 5.701 -3.707) 8.874 5.806 ( -10.216 10.216 -7.578) 16.314 6.961 ( -1.913 1.913 -0.828) 2.829 7.393 ( 1.649 -1.649 -20.217) 20.351 7.614 ( 11.916 -11.916 -11.858) 20.606 7.866 ( 1.308 -1.308 -6.702) 6.953 8.014 ( -3.664 3.664 -12.755) 13.767 8.254 ( -2.638 2.638 3.358) 5.019 8.639 ( 1.416 -1.416 3.994) 4.468 8.722 ( 6.550 -6.550 18.784) 20.944 8.953 ( -8.652 8.652 8.273) 14.770 10.000 ( 4.656 -4.656 13.174) 14.728 10.153 ( 0.510 -0.510 -5.882) 5.926 10.421 ( -11.273 11.273 10.860) 19.290 10.458 ( 1.474 -1.474 2.609) 3.340 10.459 ( 1.436 -1.436 2.449) 3.182 11.225 ( -1.042 1.042 19.712) 19.767 12.565 ( 14.330 -14.330 8.506) 21.978 12.687 ( 0.104 -0.104 -2.605) 2.610 12.806 ( 1.712 -1.712 4.005) 4.680 12.930 ( -0.644 0.644 -8.273) 8.323 13.134 ( 3.997 -3.997 3.290) 6.540 13.444 ( -11.797 11.797 9.753) 19.325 13.947 ( -0.231 0.231 -0.532) 0.625 14.001 ( -4.033 4.033 2.643) 6.286 14.643 ( 3.473 -3.473 -2.588) 5.552 14.681 ( 0.972 -0.972 -2.468) 2.825 15.245 ( -4.398 4.398 10.360) 12.084 16.566 ( 1.544 -1.544 -13.670) 13.843 16.778 ( -1.658 1.658 0.576) 2.414 17.372 ( -0.710 0.710 -3.204) 3.358 ======================= Grid point 22 (16/35) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.962 ( 0.360 -0.360 10.645) 10.658 2.149 ( -0.413 0.413 29.885) 29.891 2.751 ( 1.296 -1.296 4.838) 5.174 2.899 ( -7.673 7.673 -1.721) 10.986 3.180 ( 7.859 -7.859 9.417) 14.568 3.786 ( 4.378 -4.378 -1.580) 6.390 4.035 ( 8.325 -8.325 -5.828) 13.137 4.054 ( -11.147 11.147 23.131) 27.992 4.706 ( 3.249 -3.249 10.429) 11.396 4.868 ( -0.794 0.794 -5.626) 5.737 5.439 ( -5.245 5.245 0.918) 7.475 5.973 ( -5.262 5.262 7.680) 10.694 6.087 ( -14.486 14.486 3.294) 20.749 6.843 ( 5.836 -5.836 -12.692) 15.139 7.197 ( 8.051 -8.051 -5.798) 12.777 7.287 ( -6.604 6.604 -10.805) 14.282 7.747 ( 1.959 -1.959 -6.468) 7.036 7.865 ( 1.334 -1.334 -16.194) 16.303 8.306 ( 1.404 -1.404 2.725) 3.372 8.740 ( 9.870 -9.870 18.568) 23.230 8.770 ( -7.866 7.866 3.733) 11.733 9.255 ( -7.624 7.624 7.722) 13.262 9.964 ( 4.149 -4.149 -2.891) 6.541 10.037 ( 2.101 -2.101 -7.756) 8.306 10.456 ( 0.092 -0.092 1.962) 1.966 10.463 ( 0.086 -0.086 1.246) 1.252 10.869 ( -7.860 7.860 21.190) 23.929 11.444 ( 2.897 -2.897 18.187) 18.643 12.343 ( 12.333 -12.333 8.773) 19.523 12.635 ( -1.444 1.444 -7.876) 8.136 12.730 ( 0.331 -0.331 -7.466) 7.480 12.927 ( 0.067 -0.067 2.697) 2.699 13.033 ( 6.767 -6.767 1.563) 9.697 13.783 ( -8.513 8.513 6.885) 13.868 13.944 ( -0.375 0.375 -1.195) 1.307 14.184 ( -3.580 3.580 8.423) 9.827 14.520 ( 2.835 -2.835 -3.881) 5.580 14.623 ( 1.246 -1.246 -2.282) 2.884 15.492 ( -6.163 6.163 8.652) 12.281 16.340 ( 4.381 -4.381 -10.746) 12.404 16.834 ( -2.608 2.608 -0.958) 3.811 17.350 ( -1.631 1.631 -4.829) 5.352 ======================= Grid point 23 (17/35) ======================= q-point: ( 0.56 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.952 ( 5.537 -5.537 -0.670) 7.860 2.453 ( 5.582 -5.582 27.932) 29.026 2.822 ( 0.809 -0.809 10.159) 10.224 3.016 ( -1.038 1.038 1.396) 2.026 3.073 ( 7.648 -7.648 6.232) 12.482 3.706 ( -4.107 4.107 -8.275) 10.110 3.821 ( 4.623 -4.623 -4.167) 7.753 4.382 ( -1.949 1.949 5.274) 5.951 4.755 ( 1.025 -1.025 -11.159) 11.253 4.785 ( 1.158 -1.158 9.991) 10.125 5.642 ( -6.467 6.467 4.828) 10.342 5.936 ( 8.104 -8.104 -6.304) 13.080 6.529 ( -14.731 14.731 10.039) 23.125 6.621 ( 1.630 -1.630 -2.388) 3.318 7.010 ( 5.047 -5.047 2.344) 7.513 7.401 ( -5.173 5.173 -13.262) 15.146 7.616 ( 2.541 -2.541 -6.607) 7.521 7.681 ( -6.621 6.621 -8.937) 12.945 8.293 ( 1.761 -1.761 2.598) 3.599 8.718 ( 10.097 -10.097 18.161) 23.103 8.991 ( -3.216 3.216 4.788) 6.604 9.491 ( -8.442 8.442 1.085) 11.989 9.733 ( 6.600 -6.600 -12.603) 15.683 9.912 ( -0.039 0.039 -6.467) 6.467 10.470 ( 0.083 -0.083 -0.480) 0.494 10.482 ( -0.208 0.208 0.815) 0.866 11.232 ( -0.738 0.738 18.730) 18.759 11.471 ( 10.624 -10.624 12.306) 19.422 12.209 ( 7.810 -7.810 10.405) 15.175 12.593 ( -4.121 4.121 -9.034) 10.751 12.691 ( -3.560 3.560 -4.851) 6.991 12.872 ( 5.080 -5.080 -3.407) 7.951 12.944 ( 1.039 -1.039 2.386) 2.802 13.936 ( -0.396 0.396 -1.537) 1.636 14.031 ( -5.186 5.186 5.953) 9.446 14.242 ( 5.941 -5.941 5.533) 10.061 14.471 ( -1.802 1.802 -2.868) 3.837 14.578 ( 0.522 -0.522 -1.246) 1.448 15.681 ( -2.231 2.231 0.328) 3.172 16.185 ( 0.704 -0.704 1.663) 1.938 16.856 ( -1.440 1.440 -4.139) 4.614 17.344 ( -2.642 2.642 -4.497) 5.847 ======================= Grid point 24 (18/35) ======================= q-point: (-0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.715 ( 11.008 -11.008 -3.643) 15.989 2.462 ( 16.363 -16.363 15.692) 27.960 2.884 ( 4.757 -4.757 8.780) 11.062 3.004 ( 1.471 -1.471 -0.434) 2.125 3.019 ( 0.367 -0.367 1.121) 1.235 3.709 ( 1.052 -1.052 -2.434) 2.853 3.803 ( -9.616 9.616 -4.239) 14.245 4.286 ( 13.446 -13.446 0.561) 19.024 4.597 ( 1.800 -1.800 -7.800) 8.205 4.856 ( 0.306 -0.306 3.510) 3.537 5.582 ( 6.918 -6.918 -3.000) 10.233 5.822 ( -4.240 4.240 -6.310) 8.704 6.612 ( 13.335 -13.335 8.309) 20.608 6.963 ( -5.824 5.824 3.636) 9.003 6.993 ( -11.974 11.974 12.579) 21.095 7.327 ( -9.756 9.756 -15.282) 20.589 7.459 ( 2.970 -2.970 -8.806) 9.756 7.939 ( -11.740 11.740 1.867) 16.708 8.293 ( 0.664 -0.664 2.187) 2.380 8.685 ( 9.546 -9.546 14.386) 19.729 8.947 ( 8.259 -8.259 0.138) 11.681 9.394 ( 6.900 -6.900 -14.219) 17.246 9.744 ( -12.138 12.138 -0.386) 17.170 9.883 ( -0.744 0.744 -2.669) 2.869 10.440 ( 1.531 -1.531 -0.941) 2.361 10.468 ( 1.626 -1.626 -0.266) 2.314 11.253 ( 14.818 -14.818 4.387) 21.410 11.307 ( 6.879 -6.879 7.168) 12.085 12.207 ( 4.752 -4.752 11.484) 13.305 12.652 ( -7.835 7.835 -4.432) 11.934 12.738 ( 0.884 -0.884 -5.745) 5.879 12.739 ( -1.410 1.410 -0.413) 2.036 12.960 ( -1.811 1.811 0.582) 2.627 13.929 ( -0.355 0.355 -1.002) 1.121 14.020 ( 7.554 -7.554 -1.464) 10.783 14.242 ( 2.928 -2.928 8.700) 9.635 14.463 ( -2.827 2.827 -5.086) 6.469 14.572 ( -0.740 0.740 -0.276) 1.082 15.581 ( 5.902 -5.902 -3.810) 9.175 16.372 ( -6.593 6.593 11.287) 14.640 16.803 ( -0.706 0.706 -8.252) 8.313 17.368 ( -2.492 2.492 -2.125) 4.116 ======================= Grid point 25 (19/35) ======================= q-point: (-0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( 13.673 -13.673 0.000) 19.336 2.096 ( 20.487 -20.487 0.000) 28.974 2.833 ( 3.584 -3.584 0.000) 5.069 2.934 ( 4.277 -4.277 0.000) 6.049 3.001 ( 2.130 -2.130 0.000) 3.013 3.746 ( -5.606 5.606 0.000) 7.928 3.782 ( 25.999 -25.999 0.000) 36.768 4.020 ( -9.007 9.007 0.000) 12.738 4.506 ( 1.768 -1.768 0.000) 2.500 4.835 ( 3.160 -3.160 0.000) 4.469 5.460 ( 4.496 -4.496 0.000) 6.358 5.899 ( -5.937 5.937 0.000) 8.396 6.216 ( 15.865 -15.865 0.000) 22.437 7.207 ( 9.094 -9.094 0.000) 12.860 7.310 ( -14.042 14.042 0.000) 19.858 7.427 ( -12.908 12.908 0.000) 18.254 7.499 ( -12.180 12.180 0.000) 17.225 8.178 ( -6.661 6.661 0.000) 9.421 8.304 ( -0.105 0.105 0.000) 0.148 8.557 ( 8.833 -8.833 0.000) 12.491 8.701 ( 10.524 -10.524 0.000) 14.883 9.152 ( 4.678 -4.678 0.000) 6.616 9.798 ( 6.534 -6.534 0.000) 9.241 10.036 ( -10.817 10.817 0.000) 15.297 10.392 ( 1.709 -1.709 0.000) 2.417 10.413 ( 2.440 -2.440 0.000) 3.451 10.926 ( 13.277 -13.277 0.000) 18.776 11.136 ( 9.687 -9.687 0.000) 13.699 12.199 ( 1.999 -1.999 0.000) 2.827 12.685 ( 0.221 -0.221 0.000) 0.313 12.721 ( 2.030 -2.030 0.000) 2.871 12.850 ( -9.012 9.012 0.000) 12.745 13.048 ( -4.243 4.243 0.000) 6.001 13.780 ( 10.677 -10.677 0.000) 15.099 13.931 ( -0.285 0.285 0.000) 0.403 14.157 ( 6.380 -6.380 0.000) 9.023 14.545 ( -4.967 4.967 0.000) 7.025 14.602 ( -1.771 1.771 0.000) 2.504 15.381 ( 8.580 -8.580 0.000) 12.134 16.655 ( -7.713 7.713 0.000) 10.908 16.725 ( -0.065 0.065 0.000) 0.092 17.402 ( -1.273 1.273 0.000) 1.800 ======================= Grid point 30 (20/35) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.957 ( 0.000 -0.000 14.052) 14.052 1.957 ( 0.000 -0.000 14.052) 14.052 2.789 ( 0.000 -0.000 3.304) 3.304 2.789 ( 0.000 -0.000 3.304) 3.304 3.399 ( 0.000 -0.000 15.155) 15.155 3.632 ( 0.000 -0.000 39.594) 39.594 4.038 ( 0.000 -0.000 6.960) 6.960 4.363 ( -0.000 0.000 -9.779) 9.779 4.831 ( -0.000 0.000 -1.829) 1.829 4.831 ( -0.000 0.000 -1.829) 1.829 5.395 ( 0.000 -0.000 21.518) 21.518 5.612 ( -0.000 0.000 -0.530) 0.530 5.612 ( -0.000 0.000 -0.530) 0.530 6.862 ( -0.000 0.000 -9.560) 9.560 7.178 ( -0.000 0.000 -18.868) 18.868 7.619 ( -0.000 0.000 -20.372) 20.372 7.797 ( -0.000 0.000 -6.958) 6.958 7.797 ( -0.000 0.000 -6.958) 6.958 8.255 ( 0.000 -0.000 4.019) 4.019 8.627 ( -0.000 0.000 -6.485) 6.485 9.049 ( 0.000 -0.000 20.113) 20.113 9.049 ( 0.000 -0.000 20.113) 20.113 10.090 ( -0.000 0.000 -5.914) 5.914 10.090 ( -0.000 0.000 -5.914) 5.914 10.493 ( 0.000 -0.000 0.059) 0.059 10.493 ( 0.000 -0.000 0.059) 0.059 10.556 ( 0.000 -0.000 32.500) 32.500 11.455 ( 0.000 -0.000 20.816) 20.816 12.536 ( -0.000 0.000 -15.401) 15.401 12.768 ( -0.000 0.000 -13.655) 13.655 12.922 ( 0.000 -0.000 7.886) 7.886 12.922 ( 0.000 -0.000 7.886) 7.886 13.320 ( 0.000 -0.000 13.825) 13.825 13.407 ( 0.000 -0.000 14.032) 14.032 13.934 ( -0.000 0.000 -1.129) 1.129 13.934 ( -0.000 0.000 -1.129) 1.129 14.659 ( -0.000 0.000 -2.932) 2.932 14.659 ( -0.000 0.000 -2.932) 2.932 15.313 ( 0.000 -0.000 10.328) 10.328 16.369 ( -0.000 0.000 -17.374) 17.374 16.809 ( 0.000 -0.000 4.123) 4.123 17.315 ( -0.000 0.000 -5.035) 5.035 ======================= Grid point 31 (21/35) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.067 ( 0.491 -0.491 4.907) 4.956 2.238 ( -12.100 12.100 9.531) 19.588 2.838 ( 1.021 -1.021 7.682) 7.817 2.850 ( 0.563 -0.563 7.816) 7.857 3.505 ( 6.268 -6.268 13.999) 16.569 3.968 ( 8.888 -8.888 7.194) 14.482 4.135 ( 7.124 -7.124 -9.969) 14.173 4.140 ( -3.677 3.677 19.614) 20.292 4.771 ( -0.115 0.115 -8.243) 8.244 4.872 ( -4.799 4.799 5.376) 8.658 5.416 ( 5.694 -5.694 5.879) 9.971 5.804 ( -12.100 12.100 5.115) 17.860 5.919 ( -9.563 9.563 13.314) 18.977 6.753 ( -1.810 1.810 -14.371) 14.597 6.979 ( -1.413 1.413 -11.911) 12.078 7.287 ( 5.660 -5.660 -15.719) 17.639 7.707 ( 1.027 -1.027 -5.725) 5.906 7.718 ( 0.750 -0.750 -9.751) 9.809 8.340 ( -1.533 1.533 3.678) 4.270 8.593 ( -4.655 4.655 -4.043) 7.726 9.188 ( 7.247 -7.247 18.763) 21.380 9.312 ( -2.255 2.255 16.924) 17.222 9.984 ( 2.720 -2.720 -7.264) 8.220 9.989 ( 2.007 -2.007 -7.897) 8.391 10.472 ( 0.595 -0.595 -0.570) 1.016 10.477 ( 0.481 -0.481 -0.685) 0.965 11.022 ( -5.374 5.374 30.497) 31.430 11.709 ( 0.165 -0.165 20.103) 20.104 12.334 ( -1.629 1.629 -20.270) 20.400 12.590 ( -0.017 0.017 -14.739) 14.740 12.844 ( 11.370 -11.370 9.268) 18.559 13.005 ( 0.765 -0.765 6.478) 6.568 13.313 ( 11.304 -11.304 7.230) 17.545 13.676 ( -7.863 7.863 8.797) 14.179 13.920 ( -0.209 0.209 -1.568) 1.595 14.088 ( -9.873 9.873 4.237) 14.591 14.579 ( 3.599 -3.599 -2.250) 5.565 14.617 ( 0.662 -0.662 -2.441) 2.614 15.481 ( -3.449 3.449 9.749) 10.901 16.175 ( -1.441 1.441 -17.666) 17.783 16.863 ( 0.682 -0.682 6.039) 6.115 17.250 ( -0.703 0.703 -6.831) 6.903 ======================= Grid point 32 (22/35) ======================= q-point: ( 0.56 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.051 ( 3.109 -3.109 -0.228) 4.403 2.719 ( -16.222 16.222 10.232) 25.120 2.922 ( 0.439 -0.439 8.402) 8.425 2.935 ( 0.115 -0.115 6.861) 6.863 3.413 ( 12.361 -12.361 7.950) 19.204 3.660 ( 12.151 -12.151 -8.904) 19.354 3.882 ( 4.868 -4.868 -5.726) 8.954 4.400 ( -3.209 3.209 7.957) 9.161 4.662 ( 0.835 -0.835 -7.271) 7.366 5.031 ( 4.824 -4.824 10.701) 12.691 5.461 ( -7.868 7.868 0.317) 11.132 6.097 ( 5.494 -5.494 1.800) 7.976 6.229 ( -16.924 16.924 4.986) 24.448 6.628 ( -0.238 0.238 -0.045) 0.339 6.952 ( -3.471 3.471 -14.101) 14.931 7.191 ( -9.228 9.228 2.115) 13.220 7.506 ( 5.995 -5.995 -10.913) 13.819 7.613 ( 2.186 -2.186 -3.605) 4.749 8.357 ( 1.639 -1.639 1.235) 2.626 8.796 ( -12.426 12.426 -0.184) 17.574 9.185 ( 10.152 -10.152 15.927) 21.443 9.522 ( 0.917 -0.917 12.684) 12.750 9.753 ( 6.981 -6.981 -11.068) 14.831 9.818 ( 1.211 -1.211 -10.553) 10.691 10.466 ( -0.020 0.020 -0.356) 0.357 10.475 ( -0.849 0.849 0.135) 1.208 11.456 ( -1.377 1.377 22.897) 22.980 11.844 ( 7.546 -7.546 12.900) 16.742 12.181 ( -6.471 6.471 -16.983) 19.292 12.484 ( -5.455 5.455 -9.745) 12.429 12.667 ( 10.945 -10.945 6.419) 16.756 13.028 ( 2.198 -2.198 3.208) 4.467 13.054 ( 11.747 -11.747 -0.643) 16.625 13.910 ( -0.387 0.387 -1.167) 1.289 13.946 ( -7.384 7.384 4.984) 11.571 14.348 ( -5.701 5.701 3.378) 8.742 14.453 ( 4.996 -4.996 -0.757) 7.105 14.578 ( 0.662 -0.662 -1.132) 1.469 15.662 ( -1.721 1.721 5.568) 6.077 16.063 ( -5.405 5.405 -9.852) 12.470 16.888 ( 3.188 -3.188 3.972) 6.009 17.212 ( -3.116 3.116 -5.368) 6.945 ======================= Grid point 33 (23/35) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.921 ( 7.408 -7.408 0.000) 10.477 2.955 ( 9.998 -9.998 0.000) 14.140 2.990 ( -0.945 0.945 0.000) 1.336 3.007 ( 0.168 -0.168 0.000) 0.238 3.161 ( 10.994 -10.994 0.000) 15.548 3.458 ( -10.561 10.561 0.000) 14.935 3.754 ( 3.583 -3.583 0.000) 5.067 4.476 ( 1.673 -1.673 0.000) 2.367 4.586 ( 1.421 -1.421 0.000) 2.009 4.949 ( 4.911 -4.911 0.000) 6.946 5.658 ( -6.693 6.693 0.000) 9.465 5.818 ( 13.476 -13.476 0.000) 19.059 6.683 ( -17.504 17.504 0.000) 24.754 6.786 ( -6.531 6.531 0.000) 9.236 6.960 ( -8.493 8.493 0.000) 12.011 7.118 ( 16.163 -16.163 0.000) 22.858 7.515 ( 4.040 -4.040 0.000) 5.714 7.600 ( -16.347 16.347 0.000) 23.118 8.327 ( 1.261 -1.261 0.000) 1.783 9.046 ( 10.958 -10.958 0.000) 15.496 9.049 ( -4.333 4.333 0.000) 6.127 9.473 ( 8.129 -8.129 0.000) 11.497 9.527 ( -1.168 1.168 0.000) 1.652 9.811 ( -3.809 3.809 0.000) 5.387 10.460 ( 0.537 -0.537 0.000) 0.759 10.490 ( 0.092 -0.092 0.000) 0.131 11.520 ( 5.866 -5.866 0.000) 8.296 11.640 ( 13.992 -13.992 0.000) 19.788 12.331 ( -12.120 12.120 0.000) 17.141 12.465 ( 8.958 -8.958 0.000) 12.668 12.610 ( -7.543 7.543 0.000) 10.667 12.809 ( 7.045 -7.045 0.000) 9.963 12.986 ( 2.440 -2.440 0.000) 3.451 13.913 ( -0.448 0.448 0.000) 0.633 14.110 ( -1.836 1.836 0.000) 2.597 14.349 ( 1.856 -1.856 0.000) 2.625 14.410 ( 1.581 -1.581 0.000) 2.236 14.562 ( 0.091 -0.091 0.000) 0.129 15.658 ( 2.672 -2.672 0.000) 3.779 16.226 ( -9.803 9.803 0.000) 13.864 16.808 ( 3.975 -3.975 0.000) 5.622 17.274 ( -3.907 3.907 0.000) 5.526 ======================= Grid point 40 (24/35) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.107 ( 0.000 -0.000 1.048) 1.048 2.107 ( 0.000 -0.000 1.048) 1.048 2.948 ( 0.000 -0.000 6.446) 6.446 2.948 ( 0.000 -0.000 6.446) 6.446 3.762 ( 0.000 -0.000 14.746) 14.746 4.093 ( -0.000 0.000 -12.688) 12.688 4.287 ( 0.000 -0.000 10.274) 10.274 4.303 ( 0.000 -0.000 13.341) 13.341 4.680 ( -0.000 0.000 -6.149) 6.149 4.680 ( -0.000 0.000 -6.149) 6.149 5.699 ( 0.000 -0.000 3.876) 3.876 5.699 ( 0.000 -0.000 3.876) 3.876 5.928 ( 0.000 -0.000 23.129) 23.129 6.480 ( -0.000 0.000 -21.167) 21.167 6.902 ( -0.000 0.000 -1.256) 1.256 7.131 ( -0.000 0.000 -17.895) 17.895 7.665 ( -0.000 0.000 -3.268) 3.268 7.665 ( -0.000 0.000 -3.268) 3.268 8.360 ( 0.000 -0.000 4.766) 4.766 8.483 ( -0.000 0.000 -5.515) 5.515 9.474 ( 0.000 -0.000 13.181) 13.181 9.474 ( 0.000 -0.000 13.181) 13.181 9.935 ( -0.000 0.000 -6.433) 6.433 9.935 ( -0.000 0.000 -6.433) 6.433 10.467 ( -0.000 0.000 -1.328) 1.328 10.467 ( -0.000 0.000 -1.328) 1.328 11.333 ( 0.000 -0.000 31.426) 31.426 11.947 ( 0.000 -0.000 19.894) 19.894 12.027 ( -0.000 0.000 -25.873) 25.873 12.396 ( -0.000 0.000 -17.297) 17.297 13.085 ( 0.000 -0.000 4.415) 4.415 13.085 ( 0.000 -0.000 4.415) 4.415 13.636 ( 0.000 -0.000 9.022) 9.022 13.668 ( 0.000 -0.000 6.091) 6.091 13.899 ( -0.000 0.000 -1.275) 1.275 13.899 ( -0.000 0.000 -1.275) 1.275 14.600 ( -0.000 0.000 -1.539) 1.539 14.600 ( -0.000 0.000 -1.539) 1.539 15.572 ( 0.000 -0.000 12.336) 12.336 15.937 ( -0.000 0.000 -17.674) 17.674 16.956 ( 0.000 -0.000 7.841) 7.841 17.154 ( -0.000 0.000 -8.020) 8.020 ======================= Grid point 41 (25/35) ======================= q-point: (-0.44 -0.56 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.099 ( 1.125 -1.125 0.000) 1.591 2.314 ( -15.588 15.588 0.000) 22.044 2.984 ( 0.356 -0.356 0.000) 0.504 2.995 ( -0.381 0.381 0.000) 0.538 3.783 ( 11.253 -11.253 0.000) 15.913 3.909 ( 1.989 -1.989 0.000) 2.812 4.017 ( 18.480 -18.480 0.000) 26.135 4.392 ( -1.955 1.955 0.000) 2.764 4.634 ( 0.528 -0.528 0.000) 0.747 4.955 ( -14.739 14.739 0.000) 20.844 5.528 ( 10.623 -10.623 0.000) 15.023 5.889 ( -12.581 12.581 0.000) 17.793 6.207 ( 0.875 -0.875 0.000) 1.238 6.431 ( -12.656 12.656 0.000) 17.898 6.894 ( 4.322 -4.322 0.000) 6.112 6.994 ( -4.000 4.000 0.000) 5.657 7.598 ( 4.107 -4.107 0.000) 5.808 7.631 ( 1.117 -1.117 0.000) 1.580 8.402 ( 1.318 -1.318 0.000) 1.863 8.525 ( -8.452 8.452 0.000) 11.953 9.492 ( 5.834 -5.834 0.000) 8.251 9.605 ( -3.241 3.241 0.000) 4.584 9.818 ( 5.467 -5.467 0.000) 7.732 9.825 ( 4.939 -4.939 0.000) 6.984 10.458 ( -0.263 0.263 0.000) 0.372 10.460 ( -0.157 0.157 0.000) 0.222 11.683 ( 1.236 -1.236 0.000) 1.749 11.799 ( -7.947 7.947 0.000) 11.239 12.117 ( 5.218 -5.218 0.000) 7.379 12.247 ( -5.368 5.368 0.000) 7.592 12.972 ( 9.876 -9.876 0.000) 13.966 13.096 ( 1.391 -1.391 0.000) 1.967 13.393 ( 15.554 -15.554 0.000) 21.996 13.801 ( -6.946 6.946 0.000) 9.823 13.894 ( -0.251 0.251 0.000) 0.355 14.151 ( -11.799 11.799 0.000) 16.686 14.552 ( 3.074 -3.074 0.000) 4.347 14.584 ( 0.468 -0.468 0.000) 0.661 15.727 ( 0.819 -0.819 0.000) 1.159 15.811 ( -5.827 5.827 0.000) 8.241 17.016 ( 3.098 -3.098 0.000) 4.381 17.089 ( -2.743 2.743 0.000) 3.879 ======================= Grid point 104 (26/35) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.314 ( 0.000 -6.028 30.195) 30.791 1.646 ( 0.000 15.310 24.040) 28.502 2.657 ( 0.000 8.573 9.156) 12.543 2.879 ( 0.000 6.637 0.562) 6.661 2.912 ( 0.000 0.980 19.799) 19.824 3.190 ( 0.000 18.813 19.361) 26.996 3.942 ( -0.000 -8.361 -9.031) 12.307 4.303 ( -0.000 -14.574 -4.747) 15.327 4.552 ( 0.000 -5.151 8.476) 9.918 4.751 ( 0.000 3.431 7.330) 8.093 5.201 ( 0.000 15.598 14.472) 21.278 5.925 ( 0.000 8.839 -6.196) 10.795 5.936 ( -0.000 4.723 -12.005) 12.900 6.970 ( 0.000 7.420 8.274) 11.114 7.595 ( -0.000 -5.257 -18.680) 19.405 7.670 ( -0.000 -14.979 -11.935) 19.152 7.837 ( -0.000 -10.549 -6.120) 12.196 8.204 ( -0.000 4.026 -8.354) 9.274 8.286 ( 0.000 9.459 2.592) 9.808 8.407 ( 0.000 -7.885 9.084) 12.029 8.599 ( 0.000 1.769 17.794) 17.881 8.971 ( 0.000 9.471 -2.814) 9.880 9.731 ( 0.000 -1.907 21.851) 21.934 10.206 ( -0.000 -2.297 -6.913) 7.285 10.402 ( 0.000 -2.392 3.449) 4.197 10.404 ( 0.000 -2.158 3.679) 4.265 10.511 ( 0.000 17.964 1.028) 17.993 11.020 ( 0.000 3.223 18.142) 18.426 12.352 ( -0.000 -15.196 8.858) 17.589 12.679 ( 0.000 -0.150 1.460) 1.468 12.722 ( 0.000 -1.466 5.090) 5.297 13.013 ( -0.000 -3.834 -8.429) 9.260 13.124 ( -0.000 -2.579 -4.126) 4.866 13.453 ( 0.000 16.847 8.851) 19.030 13.942 ( -0.000 -0.385 0.220) 0.443 14.016 ( 0.000 5.044 2.885) 5.811 14.661 ( -0.000 -3.253 -1.838) 3.736 14.661 ( -0.000 -4.255 -2.259) 4.818 15.174 ( 0.000 7.984 9.949) 12.756 16.742 ( -0.000 -0.852 0.582) 1.031 16.749 ( -0.000 -0.509 -11.938) 11.948 17.404 ( -0.000 0.716 -1.461) 1.627 ======================= Grid point 105 (27/35) ======================= q-point: ( 0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.638 ( -4.458 -3.702 27.479) 28.084 2.044 ( 9.529 16.056 19.396) 26.922 2.753 ( 1.429 4.484 0.462) 4.729 2.954 ( -0.847 6.330 0.620) 6.416 3.060 ( 0.966 -4.433 7.342) 8.631 3.764 ( 0.347 -6.680 -2.853) 7.272 3.822 ( -5.893 21.243 26.197) 34.238 4.053 ( 3.432 -10.992 -5.568) 12.791 4.607 ( -1.170 -1.922 7.302) 7.641 4.858 ( -1.509 0.257 3.431) 3.757 5.440 ( -2.716 6.301 1.623) 7.051 5.880 ( -5.457 1.292 -4.493) 7.185 6.176 ( -4.201 19.370 8.395) 21.525 7.039 ( 10.794 2.394 -5.931) 12.547 7.271 ( 10.514 -11.760 -6.989) 17.254 7.376 ( -9.377 -1.250 -15.256) 17.951 7.666 ( -7.489 -13.313 -6.335) 16.536 8.087 ( 3.145 -0.497 -12.205) 12.613 8.340 ( 6.712 0.116 4.048) 7.839 8.489 ( -0.485 0.571 8.525) 8.558 8.790 ( 4.749 5.677 14.001) 15.837 9.171 ( -12.891 9.940 1.751) 16.372 9.905 ( 0.629 -3.151 9.681) 10.200 10.044 ( -2.058 -8.907 -8.782) 12.676 10.423 ( 0.084 -0.322 3.199) 3.216 10.432 ( -0.663 0.283 2.723) 2.816 10.810 ( -0.462 18.606 8.960) 20.656 11.258 ( 2.901 1.258 17.947) 18.223 12.241 ( 11.227 -8.548 9.432) 16.973 12.684 ( -2.433 0.212 -2.928) 3.813 12.751 ( 0.292 -2.237 0.431) 2.297 12.884 ( -3.126 -5.331 -3.335) 7.022 13.027 ( 1.711 -3.441 -3.835) 5.429 13.753 ( -4.494 11.742 4.970) 13.520 13.954 ( -0.509 0.490 1.857) 1.987 14.137 ( 1.799 5.769 6.727) 9.042 14.557 ( 1.017 -3.548 -3.739) 5.254 14.613 ( -1.260 -3.400 -1.939) 4.112 15.407 ( -3.389 7.937 9.223) 12.631 16.498 ( 10.645 -4.019 -8.789) 14.377 16.815 ( -8.481 0.578 -2.638) 8.900 17.390 ( -1.405 0.326 -3.125) 3.442 ======================= Grid point 106 (28/35) ======================= q-point: ( 0.56 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.937 ( -0.934 -2.599 19.563) 19.757 2.228 ( 14.762 8.638 10.431) 20.034 2.803 ( 7.693 4.258 8.342) 12.120 2.999 ( 1.055 -0.846 0.952) 1.654 3.027 ( 6.730 -2.649 5.485) 9.077 3.731 ( -4.723 1.291 -1.328) 5.073 3.846 ( 0.799 -6.662 -6.017) 9.012 4.299 ( -5.610 7.641 7.662) 12.189 4.708 ( -1.577 2.305 5.330) 6.017 4.850 ( 0.419 -2.916 -2.267) 3.717 5.596 ( -3.375 7.961 5.958) 10.501 5.909 ( -5.535 -5.711 -3.705) 8.774 6.507 ( 0.807 12.460 7.273) 14.450 6.741 ( 8.102 -3.067 -11.938) 14.750 7.005 ( 7.315 -5.557 2.350) 9.482 7.467 ( -12.974 4.894 -4.882) 14.700 7.552 ( -9.061 -7.427 -7.593) 13.962 7.852 ( 2.710 -3.516 -13.055) 13.789 8.309 ( 5.525 -0.598 4.557) 7.187 8.546 ( 9.631 -0.137 11.105) 14.700 8.974 ( 2.399 5.126 8.897) 10.545 9.478 ( -13.296 11.489 0.051) 17.573 9.761 ( -0.977 -11.986 -11.040) 16.325 9.967 ( -1.624 -3.039 -0.382) 3.467 10.465 ( -0.867 0.356 1.658) 1.904 10.472 ( -0.395 0.890 0.775) 1.245 11.114 ( 4.569 10.883 12.279) 17.032 11.368 ( 11.277 -2.448 15.367) 19.218 12.137 ( 12.150 -3.027 9.567) 15.758 12.671 ( -5.014 1.199 -7.995) 9.513 12.692 ( -2.488 -2.422 -3.198) 4.721 12.885 ( -3.461 -3.222 1.552) 4.977 12.934 ( 3.133 -0.755 -1.173) 3.430 13.895 ( -4.425 1.875 -3.065) 5.700 14.053 ( 0.777 6.761 6.650) 9.515 14.191 ( 6.952 -2.811 5.636) 9.381 14.503 ( -2.106 0.172 -2.483) 3.261 14.573 ( -1.012 -1.555 -1.553) 2.419 15.644 ( -5.604 5.164 5.082) 9.159 16.227 ( 9.915 -4.133 -3.815) 11.399 16.876 ( -6.135 0.397 -3.571) 7.110 17.375 ( -3.186 0.052 -4.050) 5.153 ======================= Grid point 114 (29/35) ======================= q-point: ( 0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.993 ( 0.000 -0.274 23.762) 23.764 2.129 ( 0.000 13.322 14.040) 19.355 2.687 ( -0.000 -1.962 0.284) 1.983 2.891 ( 0.000 7.353 2.640) 7.813 3.287 ( 0.000 -7.871 13.526) 15.649 3.854 ( 0.000 14.679 25.145) 29.116 3.881 ( -0.000 -11.255 2.733) 11.582 4.158 ( -0.000 -13.048 -7.491) 15.045 4.784 ( 0.000 -3.095 9.544) 10.033 4.869 ( 0.000 2.143 1.106) 2.412 5.359 ( 0.000 2.564 1.797) 3.131 5.729 ( 0.000 5.456 -3.405) 6.431 6.012 ( 0.000 24.387 12.126) 27.235 6.964 ( -0.000 8.049 -8.168) 11.468 7.120 ( -0.000 -4.539 -18.432) 18.982 7.388 ( -0.000 -12.237 -12.257) 17.320 7.681 ( -0.000 -9.792 -6.370) 11.682 7.922 ( -0.000 4.000 -13.486) 14.067 8.364 ( 0.000 8.932 3.697) 9.667 8.583 ( -0.000 -5.469 2.515) 6.020 9.024 ( 0.000 1.890 9.511) 9.697 9.067 ( 0.000 1.394 20.172) 20.220 10.015 ( -0.000 -7.316 -9.022) 11.616 10.040 ( -0.000 -3.382 0.769) 3.468 10.457 ( -0.000 -1.397 0.971) 1.702 10.470 ( 0.000 -1.184 1.245) 1.718 10.777 ( 0.000 15.133 23.316) 27.796 11.482 ( 0.000 1.876 20.054) 20.141 12.550 ( -0.000 0.627 -13.927) 13.941 12.612 ( -0.000 -15.970 11.696) 19.795 12.733 ( -0.000 -2.576 -10.367) 10.683 12.908 ( 0.000 -1.658 4.190) 4.506 13.146 ( -0.000 -9.976 7.582) 12.530 13.637 ( 0.000 10.973 4.836) 11.992 13.963 ( 0.000 2.644 2.546) 3.670 14.106 ( 0.000 10.430 4.542) 11.376 14.604 ( 0.000 -4.034 -2.553) 4.773 14.604 ( 0.000 -3.899 -2.616) 4.695 15.407 ( 0.000 6.510 9.166) 11.243 16.400 ( -0.000 1.593 -16.737) 16.813 16.793 ( 0.000 -1.172 4.152) 4.314 17.325 ( -0.000 0.602 -5.246) 5.280 ======================= Grid point 115 (30/35) ======================= q-point: ( 0.56 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.193 ( 12.000 7.364 10.173) 17.370 2.444 ( -2.232 0.144 20.195) 20.319 2.773 ( -10.880 7.215 0.644) 13.071 3.001 ( 3.985 6.994 4.839) 9.392 3.291 ( 7.404 -9.011 10.805) 15.899 3.722 ( 4.306 -9.535 -2.483) 10.753 3.887 ( 1.327 -11.618 -8.313) 14.347 4.189 ( -10.824 1.764 2.433) 11.233 4.871 ( 7.625 4.869 0.596) 9.067 4.917 ( 6.649 -0.257 17.181) 18.425 5.458 ( -6.303 8.083 1.174) 10.317 5.828 ( -13.847 -3.716 -0.759) 14.357 6.431 ( 4.174 22.287 9.083) 24.426 6.744 ( 10.877 -3.251 -10.457) 15.435 7.115 ( -13.995 0.760 -4.228) 14.639 7.136 ( 1.098 4.071 -10.383) 11.206 7.499 ( -3.444 -12.985 -6.593) 14.964 7.750 ( 2.877 -1.057 -13.259) 13.608 8.426 ( 9.003 4.592 2.777) 10.481 8.690 ( -10.932 0.023 6.101) 12.519 9.080 ( 8.936 3.615 10.795) 14.473 9.356 ( -4.252 1.848 13.671) 14.436 9.760 ( -0.852 -13.348 -12.276) 18.155 9.968 ( 1.772 -1.790 -5.527) 6.074 10.467 ( -0.325 0.663 0.551) 0.922 10.473 ( -0.197 0.084 0.651) 0.685 11.225 ( 0.365 10.004 23.071) 25.149 11.700 ( 6.430 -0.537 18.214) 19.323 12.356 ( 0.723 -1.338 -12.535) 12.627 12.559 ( 3.165 -7.925 5.894) 10.371 12.592 ( -2.780 -0.273 -10.838) 11.193 12.899 ( -1.756 -6.580 -0.401) 6.822 13.099 ( 7.786 -4.894 8.496) 12.520 13.755 ( -8.234 1.124 -4.052) 9.246 14.074 ( 3.721 8.384 7.209) 11.666 14.312 ( -1.164 6.603 6.564) 9.383 14.479 ( 3.546 -3.475 -2.712) 5.657 14.562 ( -2.154 -3.285 -1.783) 4.314 15.601 ( -2.703 5.209 7.208) 9.295 16.211 ( 0.623 0.623 -13.939) 13.967 16.842 ( 0.306 -0.756 4.643) 4.714 17.270 ( -2.500 0.611 -6.627) 7.109 ======================= Grid point 116 (31/35) ======================= q-point: (-0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.126 ( 21.564 7.661 -0.441) 22.889 2.634 ( -1.205 -13.525 21.097) 25.089 2.979 ( -3.322 -1.239 -2.951) 4.614 3.063 ( 6.724 2.158 5.391) 8.885 3.183 ( 10.678 -2.940 6.765) 12.978 3.569 ( -4.505 5.237 -9.125) 11.445 3.728 ( -2.201 -3.789 -3.279) 5.473 4.274 ( -11.243 -5.770 -4.660) 13.469 4.834 ( 15.015 6.789 3.420) 16.830 4.949 ( 8.907 -1.943 8.159) 12.234 5.665 ( -6.318 5.778 -1.704) 8.730 5.766 ( -0.306 -12.750 -6.833) 14.469 6.637 ( -5.521 6.728 4.994) 10.034 6.693 ( -1.069 3.485 9.411) 10.092 7.113 ( 2.013 10.389 0.102) 10.583 7.179 ( 3.450 -7.427 -15.198) 17.264 7.380 ( -14.678 -6.072 -3.996) 16.379 7.647 ( -6.986 6.059 -3.629) 9.934 8.406 ( 8.190 4.743 2.528) 9.796 8.801 ( -0.659 -10.234 7.787) 12.877 9.185 ( 8.364 5.575 8.585) 13.219 9.464 ( -0.758 -10.820 -11.896) 16.098 9.506 ( -3.646 2.769 1.882) 4.950 9.894 ( -0.253 4.099 -4.037) 5.758 10.471 ( 0.700 0.251 -0.285) 0.796 10.487 ( -0.011 -0.277 0.264) 0.383 11.432 ( 8.947 -5.453 10.173) 14.604 11.704 ( 16.921 -2.310 10.585) 20.092 12.299 ( -6.319 2.549 -1.232) 6.924 12.494 ( 3.442 -1.623 -0.753) 3.879 12.577 ( -9.041 1.270 -4.602) 10.224 12.821 ( -0.250 -2.003 -2.893) 3.528 13.044 ( 10.138 0.413 4.240) 10.997 13.801 ( -9.672 -3.197 -3.339) 10.720 14.188 ( 5.778 3.305 3.204) 7.387 14.329 ( 5.474 -1.246 5.866) 8.119 14.454 ( 0.444 2.152 -2.610) 3.412 14.537 ( -2.371 -2.329 -1.014) 3.475 15.681 ( 2.967 -1.004 -0.539) 3.178 16.178 ( -9.096 3.403 -0.858) 9.750 16.839 ( 4.152 -0.788 0.403) 4.245 17.266 ( -5.756 1.162 -3.773) 6.979 ======================= Grid point 117 (32/35) ======================= q-point: (-0.22 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.898 ( 26.427 4.331 -0.000) 26.779 2.530 ( 12.796 -18.858 0.000) 22.789 2.824 ( -3.153 -10.559 0.000) 11.019 3.034 ( 3.565 -1.919 -0.000) 4.049 3.122 ( 10.362 4.470 -0.000) 11.285 3.670 ( -2.788 3.290 -0.000) 4.313 3.830 ( -7.518 13.849 -0.000) 15.758 4.200 ( 3.280 -13.220 0.000) 13.621 4.711 ( 17.452 3.549 -0.000) 17.810 4.903 ( 3.739 -0.694 -0.000) 3.803 5.512 ( 2.387 -9.875 0.000) 10.160 5.764 ( -4.627 2.162 0.000) 5.108 6.607 ( 12.877 -23.166 0.000) 26.505 6.985 ( -16.067 6.326 0.000) 17.267 6.999 ( -10.144 9.335 0.000) 13.785 7.318 ( -2.302 -9.348 0.000) 9.627 7.333 ( -4.969 18.342 -0.000) 19.003 7.898 ( -15.174 6.722 0.000) 16.597 8.402 ( 7.552 6.916 -0.000) 10.240 8.664 ( 2.678 -15.370 0.000) 15.601 9.105 ( 19.284 -1.244 -0.000) 19.324 9.204 ( 0.752 -11.489 0.000) 11.514 9.745 ( -12.801 13.329 -0.000) 18.481 9.935 ( 2.453 5.328 -0.000) 5.866 10.452 ( 2.167 0.127 -0.000) 2.171 10.466 ( 1.471 -1.522 0.000) 2.116 11.182 ( 13.104 -17.511 0.000) 21.871 11.523 ( 19.131 -1.407 -0.000) 19.183 12.371 ( 10.445 2.721 -0.000) 10.794 12.533 ( -14.945 3.541 0.000) 15.359 12.660 ( -5.367 1.895 0.000) 5.692 12.828 ( 1.502 4.885 -0.000) 5.111 12.986 ( 4.275 2.579 -0.000) 4.992 13.827 ( -5.615 -5.415 0.000) 7.801 14.063 ( 9.515 -4.996 -0.000) 10.747 14.319 ( 6.915 -6.331 -0.000) 9.375 14.454 ( -1.886 7.411 -0.000) 7.648 14.553 ( -2.879 0.336 0.000) 2.899 15.563 ( 6.560 -5.616 -0.000) 8.636 16.389 ( -13.938 3.396 0.000) 14.346 16.769 ( 4.294 0.272 -0.000) 4.302 17.327 ( -5.175 0.756 0.000) 5.230 ======================= Grid point 124 (33/35) ======================= q-point: ( 0.56 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.290 ( 0.000 13.847 1.647) 13.944 2.293 ( -0.000 14.001 2.269) 14.183 2.860 ( 0.000 -7.355 12.312) 14.342 3.002 ( 0.000 3.919 2.458) 4.626 3.613 ( 0.000 -10.427 13.412) 16.988 3.903 ( -0.000 -13.429 -8.678) 15.988 4.009 ( 0.000 -15.244 1.670) 15.335 4.107 ( 0.000 -8.246 -2.311) 8.564 4.897 ( -0.000 10.792 4.021) 11.516 4.967 ( -0.000 15.601 2.731) 15.839 5.514 ( 0.000 -7.170 10.653) 12.841 5.699 ( 0.000 -1.235 -2.770) 3.033 6.316 ( 0.000 21.896 12.686) 25.305 6.665 ( -0.000 13.792 -15.207) 20.530 6.864 ( 0.000 -2.508 -0.541) 2.566 7.053 ( 0.000 -5.411 -13.881) 14.898 7.576 ( -0.000 -7.448 -1.293) 7.559 7.652 ( -0.000 -1.675 -7.697) 7.877 8.458 ( 0.000 7.804 3.986) 8.764 8.550 ( 0.000 4.664 -3.427) 5.788 9.355 ( 0.000 -8.375 15.072) 17.242 9.497 ( 0.000 1.759 12.275) 12.400 9.784 ( 0.000 -12.075 -7.954) 14.460 9.908 ( 0.000 -1.586 -9.585) 9.715 10.461 ( 0.000 0.258 -0.088) 0.273 10.470 ( 0.000 0.323 -0.688) 0.760 11.437 ( 0.000 7.153 28.672) 29.551 11.961 ( 0.000 1.062 19.480) 19.509 12.079 ( 0.000 2.988 -24.071) 24.255 12.397 ( -0.000 0.276 -16.532) 16.535 12.864 ( 0.000 -13.849 8.389) 16.192 12.976 ( 0.000 -8.869 -0.474) 8.882 13.388 ( 0.000 -9.377 10.748) 14.264 13.609 ( 0.000 -1.781 -6.540) 6.778 14.093 ( 0.000 10.058 6.721) 12.096 14.186 ( 0.000 13.478 0.298) 13.481 14.550 ( -0.000 -3.459 -0.831) 3.558 14.561 ( 0.000 -3.100 -1.194) 3.322 15.638 ( 0.000 4.555 11.303) 12.186 15.983 ( 0.000 3.036 -16.997) 17.266 16.947 ( 0.000 -0.675 8.298) 8.326 17.157 ( 0.000 0.120 -8.460) 8.461 ======================= Grid point 125 (34/35) ======================= q-point: (-0.33 -0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.248 ( 18.838 11.918 -0.000) 22.292 2.745 ( -20.044 16.949 0.000) 26.249 2.946 ( -1.599 -3.565 0.000) 3.907 2.963 ( -2.182 -4.521 0.000) 5.020 3.481 ( 13.502 -10.992 -0.000) 17.411 3.662 ( 19.777 -8.744 -0.000) 21.624 3.735 ( -6.020 -9.525 0.000) 11.268 4.149 ( -18.895 -10.064 0.000) 21.408 4.930 ( 17.036 13.627 -0.000) 21.816 5.164 ( 7.392 1.373 -0.000) 7.519 5.465 ( -3.745 4.831 -0.000) 6.113 5.798 ( -18.341 -11.333 0.000) 21.560 6.568 ( 12.671 16.894 -0.000) 21.118 6.712 ( -0.280 9.037 -0.000) 9.041 6.833 ( -2.292 2.048 0.000) 3.074 7.106 ( -21.212 4.836 0.000) 21.757 7.426 ( 9.236 -9.895 0.000) 13.535 7.561 ( -2.065 -3.741 0.000) 4.273 8.462 ( 9.525 5.716 -0.000) 11.108 8.752 ( -13.769 7.629 0.000) 15.741 9.326 ( 8.587 -5.906 -0.000) 10.422 9.491 ( -4.956 -12.539 0.000) 13.483 9.659 ( 8.299 -5.762 -0.000) 10.103 9.784 ( -1.209 3.203 -0.000) 3.424 10.469 ( 0.218 0.616 -0.000) 0.653 10.478 ( -0.660 0.973 -0.000) 1.176 11.682 ( 10.096 -0.770 -0.000) 10.125 11.996 ( -14.828 7.144 0.000) 16.459 12.019 ( 15.583 -2.466 -0.000) 15.777 12.361 ( -12.612 3.656 0.000) 13.131 12.707 ( 9.485 -9.677 0.000) 13.551 12.868 ( -3.333 -10.714 0.000) 11.220 13.242 ( 17.335 -0.911 -0.000) 17.359 13.668 ( -16.453 -4.867 0.000) 17.158 14.196 ( 7.425 10.985 -0.000) 13.260 14.368 ( -5.435 5.909 -0.000) 8.028 14.459 ( 5.030 -4.014 -0.000) 6.435 14.543 ( -1.810 -2.737 0.000) 3.281 15.745 ( 5.904 1.178 -0.000) 6.020 15.959 ( -11.232 5.413 0.000) 12.468 16.954 ( 7.604 -1.831 -0.000) 7.822 17.139 ( -7.141 1.331 0.000) 7.264 ======================= Grid point 209 (35/35) ======================= q-point: ( 0.67 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.552 ( 0.000 -7.995 26.108) 27.305 2.667 ( -0.000 15.087 1.801) 15.194 2.732 ( 0.000 10.425 -3.215) 10.909 3.058 ( -0.000 -2.527 -10.766) 11.059 3.397 ( 0.000 -4.656 11.734) 12.624 3.643 ( -0.000 -4.764 -6.432) 8.004 3.677 ( 0.000 -9.832 7.162) 12.164 4.018 ( 0.000 0.831 -14.456) 14.479 5.098 ( 0.000 5.779 12.396) 13.677 5.166 ( 0.000 -3.779 15.176) 15.640 5.509 ( 0.000 9.943 -4.910) 11.090 5.615 ( 0.000 -5.610 -9.221) 10.793 6.692 ( 0.000 2.931 6.569) 7.193 6.865 ( 0.000 -4.024 -0.832) 4.109 6.901 ( -0.000 7.704 -0.396) 7.715 7.057 ( 0.000 9.582 -17.722) 20.147 7.336 ( -0.000 -9.119 6.799) 11.374 7.568 ( -0.000 -4.426 -11.318) 12.153 8.601 ( -0.000 -2.975 7.349) 7.928 8.696 ( -0.000 10.256 -0.610) 10.275 9.249 ( -0.000 3.561 4.250) 5.545 9.434 ( -0.000 -13.495 -9.124) 16.290 9.560 ( 0.000 2.779 14.413) 14.679 9.862 ( 0.000 -2.593 -8.515) 8.901 10.478 ( -0.000 0.105 0.339) 0.355 10.481 ( -0.000 0.807 0.054) 0.809 11.602 ( 0.000 5.685 20.647) 21.415 11.987 ( 0.000 0.917 19.001) 19.023 12.104 ( -0.000 -1.614 -20.167) 20.232 12.404 ( -0.000 -0.214 -15.036) 15.037 12.622 ( 0.000 -3.851 9.256) 10.025 12.783 ( 0.000 -3.948 -4.079) 5.677 13.259 ( 0.000 -2.482 14.593) 14.803 13.600 ( -0.000 1.068 -12.756) 12.800 14.279 ( 0.000 4.748 8.163) 9.443 14.435 ( 0.000 7.038 -1.907) 7.292 14.460 ( -0.000 -4.821 1.475) 5.042 14.466 ( 0.000 -3.316 -0.765) 3.403 15.734 ( 0.000 2.548 9.103) 9.453 16.029 ( -0.000 -0.103 -14.863) 14.863 16.934 ( 0.000 -0.082 8.922) 8.922 17.156 ( -0.000 -0.251 -8.789) 8.793 =================== 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 3/30618 10.0 2480.716 2480.716 2480.716 -0.000 -0.000 0.000 3/30618 20.0 988.078 988.078 988.078 -0.000 -0.000 0.000 3/30618 30.0 507.357 507.357 507.357 -0.000 -0.000 0.000 3/30618 40.0 313.266 313.266 313.266 -0.000 -0.000 0.000 3/30618 50.0 210.724 210.724 210.724 -0.000 -0.000 0.000 3/30618 60.0 149.856 149.856 149.856 -0.000 -0.000 0.000 3/30618 70.0 111.433 111.433 111.433 -0.000 -0.000 0.000 3/30618 80.0 86.074 86.074 86.074 -0.000 -0.000 0.000 3/30618 90.0 68.690 68.690 68.690 -0.000 -0.000 0.000 3/30618 100.0 56.362 56.362 56.362 -0.000 -0.000 0.000 3/30618 110.0 47.347 47.347 47.347 -0.000 -0.000 0.000 3/30618 120.0 40.572 40.572 40.572 -0.000 -0.000 0.000 3/30618 130.0 35.355 35.355 35.355 -0.000 -0.000 0.000 3/30618 140.0 31.250 31.250 31.250 -0.000 -0.000 0.000 3/30618 150.0 27.956 27.956 27.956 -0.000 -0.000 0.000 3/30618 160.0 25.268 25.268 25.268 -0.000 -0.000 0.000 3/30618 170.0 23.040 23.040 23.040 -0.000 -0.000 0.000 3/30618 180.0 21.170 21.170 21.170 -0.000 -0.000 0.000 3/30618 190.0 19.579 19.579 19.579 -0.000 -0.000 0.000 3/30618 200.0 18.212 18.212 18.212 -0.000 -0.000 0.000 3/30618 210.0 17.026 17.026 17.026 -0.000 -0.000 0.000 3/30618 220.0 15.987 15.987 15.987 -0.000 -0.000 0.000 3/30618 230.0 15.071 15.071 15.071 -0.000 -0.000 0.000 3/30618 240.0 14.256 14.256 14.256 -0.000 -0.000 0.000 3/30618 250.0 13.528 13.528 13.528 -0.000 -0.000 0.000 3/30618 260.0 12.873 12.873 12.873 -0.000 -0.000 0.000 3/30618 270.0 12.281 12.281 12.281 -0.000 -0.000 0.000 3/30618 280.0 11.742 11.742 11.742 -0.000 -0.000 0.000 3/30618 290.0 11.251 11.251 11.251 -0.000 -0.000 0.000 3/30618 300.0 10.801 10.801 10.801 -0.000 -0.000 0.000 3/30618 310.0 10.386 10.386 10.386 -0.000 -0.000 0.000 3/30618 320.0 10.004 10.004 10.004 -0.000 -0.000 0.000 3/30618 330.0 9.649 9.649 9.649 -0.000 -0.000 0.000 3/30618 340.0 9.320 9.320 9.320 -0.000 -0.000 0.000 3/30618 350.0 9.013 9.013 9.013 -0.000 -0.000 0.000 3/30618 360.0 8.727 8.727 8.727 -0.000 -0.000 0.000 3/30618 370.0 8.459 8.459 8.459 -0.000 -0.000 0.000 3/30618 380.0 8.208 8.208 8.208 -0.000 -0.000 0.000 3/30618 390.0 7.971 7.971 7.971 -0.000 -0.000 0.000 3/30618 400.0 7.748 7.748 7.748 -0.000 -0.000 0.000 3/30618 410.0 7.538 7.538 7.538 -0.000 -0.000 0.000 3/30618 420.0 7.340 7.340 7.340 -0.000 -0.000 0.000 3/30618 430.0 7.151 7.151 7.151 -0.000 -0.000 0.000 3/30618 440.0 6.973 6.973 6.973 -0.000 -0.000 0.000 3/30618 450.0 6.804 6.804 6.804 -0.000 -0.000 0.000 3/30618 460.0 6.642 6.642 6.642 -0.000 -0.000 0.000 3/30618 470.0 6.489 6.489 6.489 -0.000 -0.000 0.000 3/30618 480.0 6.342 6.342 6.342 -0.000 -0.000 0.000 3/30618 490.0 6.203 6.203 6.203 -0.000 -0.000 0.000 3/30618 500.0 6.069 6.069 6.069 -0.000 -0.000 0.000 3/30618 510.0 5.942 5.942 5.942 -0.000 -0.000 0.000 3/30618 520.0 5.819 5.819 5.819 -0.000 -0.000 0.000 3/30618 530.0 5.702 5.702 5.702 -0.000 -0.000 0.000 3/30618 540.0 5.589 5.589 5.589 -0.000 -0.000 0.000 3/30618 550.0 5.481 5.481 5.481 -0.000 -0.000 0.000 3/30618 560.0 5.378 5.378 5.378 -0.000 -0.000 0.000 3/30618 570.0 5.278 5.278 5.278 -0.000 -0.000 0.000 3/30618 580.0 5.181 5.181 5.181 -0.000 -0.000 0.000 3/30618 590.0 5.089 5.089 5.089 -0.000 -0.000 0.000 3/30618 600.0 4.999 4.999 4.999 -0.000 -0.000 0.000 3/30618 610.0 4.913 4.913 4.913 -0.000 -0.000 0.000 3/30618 620.0 4.830 4.830 4.830 -0.000 -0.000 0.000 3/30618 630.0 4.750 4.750 4.750 -0.000 -0.000 0.000 3/30618 640.0 4.672 4.672 4.672 -0.000 -0.000 0.000 3/30618 650.0 4.597 4.597 4.597 -0.000 -0.000 0.000 3/30618 660.0 4.524 4.524 4.524 -0.000 -0.000 0.000 3/30618 670.0 4.454 4.454 4.454 -0.000 -0.000 0.000 3/30618 680.0 4.386 4.386 4.386 -0.000 -0.000 0.000 3/30618 690.0 4.319 4.319 4.319 -0.000 -0.000 0.000 3/30618 700.0 4.255 4.255 4.255 -0.000 -0.000 0.000 3/30618 710.0 4.193 4.193 4.193 -0.000 -0.000 0.000 3/30618 720.0 4.133 4.133 4.133 -0.000 -0.000 0.000 3/30618 730.0 4.074 4.074 4.074 -0.000 -0.000 0.000 3/30618 740.0 4.017 4.017 4.017 -0.000 -0.000 0.000 3/30618 750.0 3.962 3.962 3.962 -0.000 -0.000 0.000 3/30618 760.0 3.908 3.908 3.908 -0.000 -0.000 0.000 3/30618 770.0 3.855 3.855 3.855 -0.000 -0.000 0.000 3/30618 780.0 3.804 3.804 3.804 -0.000 -0.000 0.000 3/30618 790.0 3.755 3.755 3.755 -0.000 -0.000 0.000 3/30618 800.0 3.706 3.706 3.706 -0.000 -0.000 0.000 3/30618 810.0 3.659 3.659 3.659 -0.000 -0.000 0.000 3/30618 820.0 3.613 3.613 3.613 -0.000 -0.000 0.000 3/30618 830.0 3.569 3.569 3.569 -0.000 -0.000 0.000 3/30618 840.0 3.525 3.525 3.525 -0.000 -0.000 0.000 3/30618 850.0 3.483 3.483 3.483 -0.000 -0.000 0.000 3/30618 860.0 3.441 3.441 3.441 -0.000 -0.000 0.000 3/30618 870.0 3.400 3.400 3.400 -0.000 -0.000 0.000 3/30618 880.0 3.361 3.361 3.361 -0.000 -0.000 0.000 3/30618 890.0 3.322 3.322 3.322 -0.000 -0.000 0.000 3/30618 900.0 3.284 3.284 3.284 -0.000 -0.000 0.000 3/30618 910.0 3.247 3.247 3.247 -0.000 -0.000 0.000 3/30618 920.0 3.211 3.211 3.211 -0.000 -0.000 0.000 3/30618 930.0 3.176 3.176 3.176 -0.000 -0.000 0.000 3/30618 940.0 3.142 3.142 3.142 -0.000 -0.000 0.000 3/30618 950.0 3.108 3.108 3.108 -0.000 -0.000 0.000 3/30618 960.0 3.075 3.075 3.075 -0.000 -0.000 0.000 3/30618 970.0 3.042 3.042 3.042 -0.000 -0.000 0.000 3/30618 980.0 3.011 3.011 3.011 -0.000 -0.000 0.000 3/30618 990.0 2.980 2.980 2.980 -0.000 -0.000 0.000 3/30618 1000.0 2.949 2.949 2.949 -0.000 -0.000 0.000 3/30618 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:10:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|