----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:06:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.544322054999999 5.544322054999999 b 5.544322054999999 0.000000000000000 5.544322054999999 c 5.544322054999999 5.544322054999999 0.000000000000000 Atomic positions (fractional): *1 S 0.85357607846793 0.38214130717736 0.38214130717736 32.065 2 S 0.86785869282264 0.86785869282264 0.39642392153207 32.065 3 S 0.86785869282264 0.39642392153207 0.86785869282264 32.065 4 S 0.86785869282264 0.86785869282264 0.86785869282264 32.065 5 S 0.38214130717736 0.85357607846793 0.38214130717736 32.065 6 S 0.38214130717736 0.38214130717736 0.38214130717736 32.065 7 S 0.39642392153207 0.86785869282264 0.86785869282264 32.065 8 S 0.38214130717736 0.38214130717736 0.85357607846793 32.065 *9 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 10 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 *11 Ho 0.62500000000000 0.62500000000000 0.12500000000000 164.930 12 Ho 0.12500000000000 0.62500000000000 0.62500000000000 164.930 13 Ho 0.62500000000000 0.62500000000000 0.62500000000000 164.930 14 Ho 0.62500000000000 0.12500000000000 0.62500000000000 164.930 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.088644109999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.088644109999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.088644109999999 Atomic positions (fractional): *1 S 0.88214130717736 0.11785869282264 0.61785869282264 32.065 > 1 2 S 0.13214130717736 0.13214130717736 0.86785869282264 32.065 > 2 3 S 0.13214130717736 0.36785869282264 0.63214130717736 32.065 > 3 4 S 0.36785869282264 0.36785869282264 0.86785869282264 32.065 > 4 5 S 0.11785869282264 0.88214130717736 0.61785869282264 32.065 > 5 6 S 0.38214130717736 0.88214130717736 0.88214130717736 32.065 > 6 7 S 0.36785869282264 0.13214130717736 0.63214130717736 32.065 > 7 8 S 0.61785869282264 0.11785869282264 0.88214130717736 32.065 > 8 9 S 0.88214130717736 0.61785869282264 0.11785869282264 32.065 > 1 10 S 0.13214130717736 0.63214130717736 0.36785869282264 32.065 > 2 11 S 0.13214130717736 0.86785869282264 0.13214130717736 32.065 > 3 12 S 0.36785869282264 0.86785869282264 0.36785869282264 32.065 > 4 13 S 0.11785869282264 0.38214130717736 0.11785869282264 32.065 > 5 14 S 0.38214130717736 0.38214130717736 0.38214130717736 32.065 > 6 15 S 0.36785869282264 0.63214130717736 0.13214130717736 32.065 > 7 16 S 0.61785869282264 0.61785869282264 0.38214130717736 32.065 > 8 17 S 0.38214130717736 0.11785869282264 0.11785869282264 32.065 > 1 18 S 0.63214130717736 0.13214130717736 0.36785869282264 32.065 > 2 19 S 0.63214130717736 0.36785869282264 0.13214130717736 32.065 > 3 20 S 0.86785869282264 0.36785869282264 0.36785869282264 32.065 > 4 21 S 0.61785869282264 0.88214130717736 0.11785869282264 32.065 > 5 22 S 0.88214130717736 0.88214130717736 0.38214130717736 32.065 > 6 23 S 0.86785869282264 0.13214130717736 0.13214130717736 32.065 > 7 24 S 0.11785869282264 0.11785869282264 0.38214130717736 32.065 > 8 25 S 0.38214130717736 0.61785869282264 0.61785869282264 32.065 > 1 26 S 0.63214130717736 0.63214130717736 0.86785869282264 32.065 > 2 27 S 0.63214130717736 0.86785869282264 0.63214130717736 32.065 > 3 28 S 0.86785869282264 0.86785869282264 0.86785869282264 32.065 > 4 29 S 0.61785869282264 0.38214130717736 0.61785869282264 32.065 > 5 30 S 0.88214130717736 0.38214130717736 0.88214130717736 32.065 > 6 31 S 0.86785869282264 0.63214130717736 0.63214130717736 32.065 > 7 32 S 0.11785869282264 0.61785869282264 0.88214130717736 32.065 > 8 *33 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 9 34 Cd 0.25000000000000 0.75000000000000 0.75000000000000 112.411 > 10 35 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 9 36 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 > 10 37 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 9 38 Cd 0.75000000000000 0.75000000000000 0.25000000000000 112.411 > 10 39 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 9 40 Cd 0.75000000000000 0.25000000000000 0.75000000000000 112.411 > 10 *41 Ho 0.87500000000000 0.87500000000000 0.62500000000000 164.930 > 11 42 Ho 0.62500000000000 0.87500000000000 0.87500000000000 164.930 > 12 43 Ho 0.12500000000000 0.12500000000000 0.62500000000000 164.930 > 13 44 Ho 0.37500000000000 0.12500000000000 0.87500000000000 164.930 > 14 45 Ho 0.87500000000000 0.37500000000000 0.12500000000000 164.930 > 11 46 Ho 0.62500000000000 0.37500000000000 0.37500000000000 164.930 > 12 47 Ho 0.12500000000000 0.62500000000000 0.12500000000000 164.930 > 13 48 Ho 0.37500000000000 0.62500000000000 0.37500000000000 164.930 > 14 49 Ho 0.37500000000000 0.87500000000000 0.12500000000000 164.930 > 11 50 Ho 0.12500000000000 0.87500000000000 0.37500000000000 164.930 > 12 51 Ho 0.62500000000000 0.12500000000000 0.12500000000000 164.930 > 13 52 Ho 0.87500000000000 0.12500000000000 0.37500000000000 164.930 > 14 53 Ho 0.37500000000000 0.37500000000000 0.62500000000000 164.930 > 11 54 Ho 0.12500000000000 0.37500000000000 0.87500000000000 164.930 > 12 55 Ho 0.62500000000000 0.62500000000000 0.62500000000000 164.930 > 13 56 Ho 0.87500000000000 0.62500000000000 0.87500000000000 164.930 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.088644109999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.088644109999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.088644109999999 Atomic positions (fractional): *1 S 0.88214130717736 0.11785869282264 0.61785869282264 32.065 > 1 2 S 0.13214130717736 0.13214130717736 0.86785869282264 32.065 > 2 3 S 0.13214130717736 0.36785869282264 0.63214130717736 32.065 > 3 4 S 0.36785869282264 0.36785869282264 0.86785869282264 32.065 > 4 5 S 0.11785869282264 0.88214130717736 0.61785869282264 32.065 > 5 6 S 0.38214130717736 0.88214130717736 0.88214130717736 32.065 > 6 7 S 0.36785869282264 0.13214130717736 0.63214130717736 32.065 > 7 8 S 0.61785869282264 0.11785869282264 0.88214130717736 32.065 > 8 9 S 0.88214130717736 0.61785869282264 0.11785869282264 32.065 > 1 10 S 0.13214130717736 0.63214130717736 0.36785869282264 32.065 > 2 11 S 0.13214130717736 0.86785869282264 0.13214130717736 32.065 > 3 12 S 0.36785869282264 0.86785869282264 0.36785869282264 32.065 > 4 13 S 0.11785869282264 0.38214130717736 0.11785869282264 32.065 > 5 14 S 0.38214130717736 0.38214130717736 0.38214130717736 32.065 > 6 15 S 0.36785869282264 0.63214130717736 0.13214130717736 32.065 > 7 16 S 0.61785869282264 0.61785869282264 0.38214130717736 32.065 > 8 17 S 0.38214130717736 0.11785869282264 0.11785869282264 32.065 > 1 18 S 0.63214130717736 0.13214130717736 0.36785869282264 32.065 > 2 19 S 0.63214130717736 0.36785869282264 0.13214130717736 32.065 > 3 20 S 0.86785869282264 0.36785869282264 0.36785869282264 32.065 > 4 21 S 0.61785869282264 0.88214130717736 0.11785869282264 32.065 > 5 22 S 0.88214130717736 0.88214130717736 0.38214130717736 32.065 > 6 23 S 0.86785869282264 0.13214130717736 0.13214130717736 32.065 > 7 24 S 0.11785869282264 0.11785869282264 0.38214130717736 32.065 > 8 25 S 0.38214130717736 0.61785869282264 0.61785869282264 32.065 > 1 26 S 0.63214130717736 0.63214130717736 0.86785869282264 32.065 > 2 27 S 0.63214130717736 0.86785869282264 0.63214130717736 32.065 > 3 28 S 0.86785869282264 0.86785869282264 0.86785869282264 32.065 > 4 29 S 0.61785869282264 0.38214130717736 0.61785869282264 32.065 > 5 30 S 0.88214130717736 0.38214130717736 0.88214130717736 32.065 > 6 31 S 0.86785869282264 0.63214130717736 0.63214130717736 32.065 > 7 32 S 0.11785869282264 0.61785869282264 0.88214130717736 32.065 > 8 *33 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 9 34 Cd 0.25000000000000 0.75000000000000 0.75000000000000 112.411 > 10 35 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 9 36 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 > 10 37 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 9 38 Cd 0.75000000000000 0.75000000000000 0.25000000000000 112.411 > 10 39 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 9 40 Cd 0.75000000000000 0.25000000000000 0.75000000000000 112.411 > 10 *41 Ho 0.87500000000000 0.87500000000000 0.62500000000000 164.930 > 11 42 Ho 0.62500000000000 0.87500000000000 0.87500000000000 164.930 > 12 43 Ho 0.12500000000000 0.12500000000000 0.62500000000000 164.930 > 13 44 Ho 0.37500000000000 0.12500000000000 0.87500000000000 164.930 > 14 45 Ho 0.87500000000000 0.37500000000000 0.12500000000000 164.930 > 11 46 Ho 0.62500000000000 0.37500000000000 0.37500000000000 164.930 > 12 47 Ho 0.12500000000000 0.62500000000000 0.12500000000000 164.930 > 13 48 Ho 0.37500000000000 0.62500000000000 0.37500000000000 164.930 > 14 49 Ho 0.37500000000000 0.87500000000000 0.12500000000000 164.930 > 11 50 Ho 0.12500000000000 0.87500000000000 0.37500000000000 164.930 > 12 51 Ho 0.62500000000000 0.12500000000000 0.12500000000000 164.930 > 13 52 Ho 0.87500000000000 0.12500000000000 0.37500000000000 164.930 > 14 53 Ho 0.37500000000000 0.37500000000000 0.62500000000000 164.930 > 11 54 Ho 0.12500000000000 0.37500000000000 0.87500000000000 164.930 > 12 55 Ho 0.62500000000000 0.62500000000000 0.62500000000000 164.930 > 13 56 Ho 0.87500000000000 0.62500000000000 0.87500000000000 164.930 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.5525985 0.0000000 0.0000000 0.0000000 6.5525985 0.0000000 0.0000000 0.0000000 6.5525985 -------------------------- Born effective charges -------------------------- 1 S -2.5597046 0.2198139 0.2198139 0.2198139 -2.5597046 -0.2198139 0.2198139 -0.2198139 -2.5597046 2 S -2.5597046 -0.2198139 0.2198139 -0.2198139 -2.5597046 0.2198139 0.2198139 0.2198139 -2.5597046 3 S -2.5597046 0.2198139 -0.2198139 0.2198139 -2.5597046 0.2198139 -0.2198139 0.2198139 -2.5597046 4 S -2.5597046 -0.2198139 -0.2198139 -0.2198139 -2.5597046 -0.2198139 -0.2198139 -0.2198139 -2.5597046 5 S -2.5597046 0.2198139 -0.2198139 0.2198139 -2.5597046 0.2198139 -0.2198139 0.2198139 -2.5597046 6 S -2.5597046 -0.2198139 -0.2198139 -0.2198139 -2.5597046 -0.2198139 -0.2198139 -0.2198139 -2.5597046 7 S -2.5597046 0.2198139 0.2198139 0.2198139 -2.5597046 -0.2198139 0.2198139 -0.2198139 -2.5597046 8 S -2.5597046 -0.2198139 0.2198139 -0.2198139 -2.5597046 0.2198139 0.2198139 0.2198139 -2.5597046 9 Cd 2.6146377 0.0000000 0.0000000 0.0000000 2.6146377 0.0000000 0.0000000 0.0000000 2.6146377 10 Cd 2.6146377 0.0000000 0.0000000 0.0000000 2.6146377 0.0000000 0.0000000 0.0000000 2.6146377 11 Ho 3.8120903 0.4341904 -0.4341904 0.4341904 3.8120903 -0.4341904 -0.4341904 -0.4341904 3.8120903 12 Ho 3.8120903 -0.4341904 -0.4341904 -0.4341904 3.8120903 0.4341904 -0.4341904 0.4341904 3.8120903 13 Ho 3.8120903 0.4341904 0.4341904 0.4341904 3.8120903 0.4341904 0.4341904 0.4341904 3.8120903 14 Ho 3.8120903 -0.4341904 0.4341904 -0.4341904 3.8120903 -0.4341904 0.4341904 -0.4341904 3.8120903 ---------------------------------------------------------------------------- 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: 0.025 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.027 --------------------------------- 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 2026-01-07 22:06:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:06:22]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.544322054999999 5.544322054999999 b 5.544322054999999 0.000000000000000 5.544322054999999 c 5.544322054999999 5.544322054999999 0.000000000000000 Atomic positions (fractional): 1 S 0.85357607846793 0.38214130717736 0.38214130717736 32.065 2 S 0.86785869282264 0.86785869282264 0.39642392153207 32.065 3 S 0.86785869282264 0.39642392153207 0.86785869282264 32.065 4 S 0.86785869282264 0.86785869282264 0.86785869282264 32.065 5 S 0.38214130717736 0.85357607846793 0.38214130717736 32.065 6 S 0.38214130717736 0.38214130717736 0.38214130717736 32.065 7 S 0.39642392153207 0.86785869282264 0.86785869282264 32.065 8 S 0.38214130717736 0.38214130717736 0.85357607846793 32.065 9 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 10 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 11 Ho 0.62500000000000 0.62500000000000 0.12500000000000 164.930 12 Ho 0.12500000000000 0.62500000000000 0.62500000000000 164.930 13 Ho 0.62500000000000 0.62500000000000 0.62500000000000 164.930 14 Ho 0.62500000000000 0.12500000000000 0.62500000000000 164.930 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.088644109999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.088644109999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.088644109999999 Atomic positions (fractional): 1 S 0.88214130717736 0.11785869282264 0.61785869282264 32.065 > 1 2 S 0.13214130717736 0.13214130717736 0.86785869282264 32.065 > 2 3 S 0.13214130717736 0.36785869282264 0.63214130717736 32.065 > 3 4 S 0.36785869282264 0.36785869282264 0.86785869282264 32.065 > 4 5 S 0.11785869282264 0.88214130717736 0.61785869282264 32.065 > 5 6 S 0.38214130717736 0.88214130717736 0.88214130717736 32.065 > 6 7 S 0.36785869282264 0.13214130717736 0.63214130717736 32.065 > 7 8 S 0.61785869282264 0.11785869282264 0.88214130717736 32.065 > 8 9 S 0.88214130717736 0.61785869282264 0.11785869282264 32.065 > 1 10 S 0.13214130717736 0.63214130717736 0.36785869282264 32.065 > 2 11 S 0.13214130717736 0.86785869282264 0.13214130717736 32.065 > 3 12 S 0.36785869282264 0.86785869282264 0.36785869282264 32.065 > 4 13 S 0.11785869282264 0.38214130717736 0.11785869282264 32.065 > 5 14 S 0.38214130717736 0.38214130717736 0.38214130717736 32.065 > 6 15 S 0.36785869282264 0.63214130717736 0.13214130717736 32.065 > 7 16 S 0.61785869282264 0.61785869282264 0.38214130717736 32.065 > 8 17 S 0.38214130717736 0.11785869282264 0.11785869282264 32.065 > 1 18 S 0.63214130717736 0.13214130717736 0.36785869282264 32.065 > 2 19 S 0.63214130717736 0.36785869282264 0.13214130717736 32.065 > 3 20 S 0.86785869282264 0.36785869282264 0.36785869282264 32.065 > 4 21 S 0.61785869282264 0.88214130717736 0.11785869282264 32.065 > 5 22 S 0.88214130717736 0.88214130717736 0.38214130717736 32.065 > 6 23 S 0.86785869282264 0.13214130717736 0.13214130717736 32.065 > 7 24 S 0.11785869282264 0.11785869282264 0.38214130717736 32.065 > 8 25 S 0.38214130717736 0.61785869282264 0.61785869282264 32.065 > 1 26 S 0.63214130717736 0.63214130717736 0.86785869282264 32.065 > 2 27 S 0.63214130717736 0.86785869282264 0.63214130717736 32.065 > 3 28 S 0.86785869282264 0.86785869282264 0.86785869282264 32.065 > 4 29 S 0.61785869282264 0.38214130717736 0.61785869282264 32.065 > 5 30 S 0.88214130717736 0.38214130717736 0.88214130717736 32.065 > 6 31 S 0.86785869282264 0.63214130717736 0.63214130717736 32.065 > 7 32 S 0.11785869282264 0.61785869282264 0.88214130717736 32.065 > 8 33 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 33 34 Cd 0.25000000000000 0.75000000000000 0.75000000000000 112.411 > 34 35 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 33 36 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 > 34 37 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 33 38 Cd 0.75000000000000 0.75000000000000 0.25000000000000 112.411 > 34 39 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 33 40 Cd 0.75000000000000 0.25000000000000 0.75000000000000 112.411 > 34 41 Ho 0.87500000000000 0.87500000000000 0.62500000000000 164.930 > 41 42 Ho 0.62500000000000 0.87500000000000 0.87500000000000 164.930 > 42 43 Ho 0.12500000000000 0.12500000000000 0.62500000000000 164.930 > 43 44 Ho 0.37500000000000 0.12500000000000 0.87500000000000 164.930 > 44 45 Ho 0.87500000000000 0.37500000000000 0.12500000000000 164.930 > 41 46 Ho 0.62500000000000 0.37500000000000 0.37500000000000 164.930 > 42 47 Ho 0.12500000000000 0.62500000000000 0.12500000000000 164.930 > 43 48 Ho 0.37500000000000 0.62500000000000 0.37500000000000 164.930 > 44 49 Ho 0.37500000000000 0.87500000000000 0.12500000000000 164.930 > 41 50 Ho 0.12500000000000 0.87500000000000 0.37500000000000 164.930 > 42 51 Ho 0.62500000000000 0.12500000000000 0.12500000000000 164.930 > 43 52 Ho 0.87500000000000 0.12500000000000 0.37500000000000 164.930 > 44 53 Ho 0.37500000000000 0.37500000000000 0.62500000000000 164.930 > 41 54 Ho 0.12500000000000 0.37500000000000 0.87500000000000 164.930 > 42 55 Ho 0.62500000000000 0.62500000000000 0.62500000000000 164.930 > 43 56 Ho 0.87500000000000 0.62500000000000 0.87500000000000 164.930 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.5525985 0.0000000 0.0000000 0.0000000 6.5525985 0.0000000 0.0000000 0.0000000 6.5525985 -------------------------- Born effective charges -------------------------- 1 S -2.5597046 0.2198139 0.2198139 0.2198139 -2.5597046 -0.2198139 0.2198139 -0.2198139 -2.5597046 2 S -2.5597046 -0.2198139 0.2198139 -0.2198139 -2.5597046 0.2198139 0.2198139 0.2198139 -2.5597046 3 S -2.5597046 0.2198139 -0.2198139 0.2198139 -2.5597046 0.2198139 -0.2198139 0.2198139 -2.5597046 4 S -2.5597046 -0.2198139 -0.2198139 -0.2198139 -2.5597046 -0.2198139 -0.2198139 -0.2198139 -2.5597046 5 S -2.5597046 0.2198139 -0.2198139 0.2198139 -2.5597046 0.2198139 -0.2198139 0.2198139 -2.5597046 6 S -2.5597046 -0.2198139 -0.2198139 -0.2198139 -2.5597046 -0.2198139 -0.2198139 -0.2198139 -2.5597046 7 S -2.5597046 0.2198139 0.2198139 0.2198139 -2.5597046 -0.2198139 0.2198139 -0.2198139 -2.5597046 8 S -2.5597046 -0.2198139 0.2198139 -0.2198139 -2.5597046 0.2198139 0.2198139 0.2198139 -2.5597046 9 Cd 2.6146377 0.0000000 0.0000000 0.0000000 2.6146377 0.0000000 0.0000000 0.0000000 2.6146377 10 Cd 2.6146377 0.0000000 0.0000000 0.0000000 2.6146377 0.0000000 0.0000000 0.0000000 2.6146377 11 Ho 3.8120903 0.4341904 -0.4341904 0.4341904 3.8120903 -0.4341904 -0.4341904 -0.4341904 3.8120903 12 Ho 3.8120903 -0.4341904 -0.4341904 -0.4341904 3.8120903 0.4341904 -0.4341904 0.4341904 3.8120903 13 Ho 3.8120903 0.4341904 0.4341904 0.4341904 3.8120903 0.4341904 0.4341904 0.4341904 3.8120903 14 Ho 3.8120903 -0.4341904 0.4341904 -0.4341904 3.8120903 -0.4341904 0.4341904 -0.4341904 3.8120903 ---------------------------------------------------------------------------- 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: -0.00000009 (xyz) -0.00000009 (xyz) -0.00000009 (xzy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) 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 2026-01-07 22:06:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:06:24]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [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 5.544322054999999 5.544322054999999 b 5.544322054999999 0.000000000000000 5.544322054999999 c 5.544322054999999 5.544322054999999 0.000000000000000 Atomic positions (fractional): 1 S 0.85357607846793 0.38214130717736 0.38214130717736 32.065 2 S 0.86785869282264 0.86785869282264 0.39642392153207 32.065 3 S 0.86785869282264 0.39642392153207 0.86785869282264 32.065 4 S 0.86785869282264 0.86785869282264 0.86785869282264 32.065 5 S 0.38214130717736 0.85357607846793 0.38214130717736 32.065 6 S 0.38214130717736 0.38214130717736 0.38214130717736 32.065 7 S 0.39642392153207 0.86785869282264 0.86785869282264 32.065 8 S 0.38214130717736 0.38214130717736 0.85357607846793 32.065 9 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 10 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 11 Ho 0.62500000000000 0.62500000000000 0.12500000000000 164.930 12 Ho 0.12500000000000 0.62500000000000 0.62500000000000 164.930 13 Ho 0.62500000000000 0.62500000000000 0.62500000000000 164.930 14 Ho 0.62500000000000 0.12500000000000 0.62500000000000 164.930 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.088644109999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.088644109999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.088644109999999 Atomic positions (fractional): 1 S 0.88214130717736 0.11785869282264 0.61785869282264 32.065 > 1 2 S 0.13214130717736 0.13214130717736 0.86785869282264 32.065 > 2 3 S 0.13214130717736 0.36785869282264 0.63214130717736 32.065 > 3 4 S 0.36785869282264 0.36785869282264 0.86785869282264 32.065 > 4 5 S 0.11785869282264 0.88214130717736 0.61785869282264 32.065 > 5 6 S 0.38214130717736 0.88214130717736 0.88214130717736 32.065 > 6 7 S 0.36785869282264 0.13214130717736 0.63214130717736 32.065 > 7 8 S 0.61785869282264 0.11785869282264 0.88214130717736 32.065 > 8 9 S 0.88214130717736 0.61785869282264 0.11785869282264 32.065 > 1 10 S 0.13214130717736 0.63214130717736 0.36785869282264 32.065 > 2 11 S 0.13214130717736 0.86785869282264 0.13214130717736 32.065 > 3 12 S 0.36785869282264 0.86785869282264 0.36785869282264 32.065 > 4 13 S 0.11785869282264 0.38214130717736 0.11785869282264 32.065 > 5 14 S 0.38214130717736 0.38214130717736 0.38214130717736 32.065 > 6 15 S 0.36785869282264 0.63214130717736 0.13214130717736 32.065 > 7 16 S 0.61785869282264 0.61785869282264 0.38214130717736 32.065 > 8 17 S 0.38214130717736 0.11785869282264 0.11785869282264 32.065 > 1 18 S 0.63214130717736 0.13214130717736 0.36785869282264 32.065 > 2 19 S 0.63214130717736 0.36785869282264 0.13214130717736 32.065 > 3 20 S 0.86785869282264 0.36785869282264 0.36785869282264 32.065 > 4 21 S 0.61785869282264 0.88214130717736 0.11785869282264 32.065 > 5 22 S 0.88214130717736 0.88214130717736 0.38214130717736 32.065 > 6 23 S 0.86785869282264 0.13214130717736 0.13214130717736 32.065 > 7 24 S 0.11785869282264 0.11785869282264 0.38214130717736 32.065 > 8 25 S 0.38214130717736 0.61785869282264 0.61785869282264 32.065 > 1 26 S 0.63214130717736 0.63214130717736 0.86785869282264 32.065 > 2 27 S 0.63214130717736 0.86785869282264 0.63214130717736 32.065 > 3 28 S 0.86785869282264 0.86785869282264 0.86785869282264 32.065 > 4 29 S 0.61785869282264 0.38214130717736 0.61785869282264 32.065 > 5 30 S 0.88214130717736 0.38214130717736 0.88214130717736 32.065 > 6 31 S 0.86785869282264 0.63214130717736 0.63214130717736 32.065 > 7 32 S 0.11785869282264 0.61785869282264 0.88214130717736 32.065 > 8 33 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 33 34 Cd 0.25000000000000 0.75000000000000 0.75000000000000 112.411 > 34 35 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 33 36 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 > 34 37 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 33 38 Cd 0.75000000000000 0.75000000000000 0.25000000000000 112.411 > 34 39 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 33 40 Cd 0.75000000000000 0.25000000000000 0.75000000000000 112.411 > 34 41 Ho 0.87500000000000 0.87500000000000 0.62500000000000 164.930 > 41 42 Ho 0.62500000000000 0.87500000000000 0.87500000000000 164.930 > 42 43 Ho 0.12500000000000 0.12500000000000 0.62500000000000 164.930 > 43 44 Ho 0.37500000000000 0.12500000000000 0.87500000000000 164.930 > 44 45 Ho 0.87500000000000 0.37500000000000 0.12500000000000 164.930 > 41 46 Ho 0.62500000000000 0.37500000000000 0.37500000000000 164.930 > 42 47 Ho 0.12500000000000 0.62500000000000 0.12500000000000 164.930 > 43 48 Ho 0.37500000000000 0.62500000000000 0.37500000000000 164.930 > 44 49 Ho 0.37500000000000 0.87500000000000 0.12500000000000 164.930 > 41 50 Ho 0.12500000000000 0.87500000000000 0.37500000000000 164.930 > 42 51 Ho 0.62500000000000 0.12500000000000 0.12500000000000 164.930 > 43 52 Ho 0.87500000000000 0.12500000000000 0.37500000000000 164.930 > 44 53 Ho 0.37500000000000 0.37500000000000 0.62500000000000 164.930 > 41 54 Ho 0.12500000000000 0.37500000000000 0.87500000000000 164.930 > 42 55 Ho 0.62500000000000 0.62500000000000 0.62500000000000 164.930 > 43 56 Ho 0.87500000000000 0.62500000000000 0.87500000000000 164.930 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.5525985 0.0000000 0.0000000 0.0000000 6.5525985 0.0000000 0.0000000 0.0000000 6.5525985 -------------------------- Born effective charges -------------------------- 1 S -2.5597046 0.2198139 0.2198139 0.2198139 -2.5597046 -0.2198139 0.2198139 -0.2198139 -2.5597046 2 S -2.5597046 -0.2198139 0.2198139 -0.2198139 -2.5597046 0.2198139 0.2198139 0.2198139 -2.5597046 3 S -2.5597046 0.2198139 -0.2198139 0.2198139 -2.5597046 0.2198139 -0.2198139 0.2198139 -2.5597046 4 S -2.5597046 -0.2198139 -0.2198139 -0.2198139 -2.5597046 -0.2198139 -0.2198139 -0.2198139 -2.5597046 5 S -2.5597046 0.2198139 -0.2198139 0.2198139 -2.5597046 0.2198139 -0.2198139 0.2198139 -2.5597046 6 S -2.5597046 -0.2198139 -0.2198139 -0.2198139 -2.5597046 -0.2198139 -0.2198139 -0.2198139 -2.5597046 7 S -2.5597046 0.2198139 0.2198139 0.2198139 -2.5597046 -0.2198139 0.2198139 -0.2198139 -2.5597046 8 S -2.5597046 -0.2198139 0.2198139 -0.2198139 -2.5597046 0.2198139 0.2198139 0.2198139 -2.5597046 9 Cd 2.6146377 0.0000000 0.0000000 0.0000000 2.6146377 0.0000000 0.0000000 0.0000000 2.6146377 10 Cd 2.6146377 0.0000000 0.0000000 0.0000000 2.6146377 0.0000000 0.0000000 0.0000000 2.6146377 11 Ho 3.8120903 0.4341904 -0.4341904 0.4341904 3.8120903 -0.4341904 -0.4341904 -0.4341904 3.8120903 12 Ho 3.8120903 -0.4341904 -0.4341904 -0.4341904 3.8120903 0.4341904 -0.4341904 0.4341904 3.8120903 13 Ho 3.8120903 0.4341904 0.4341904 0.4341904 3.8120903 0.4341904 0.4341904 0.4341904 3.8120903 14 Ho 3.8120903 -0.4341904 0.4341904 -0.4341904 3.8120903 -0.4341904 0.4341904 -0.4341904 3.8120903 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000009 (xyz) -0.00000009 (xyz) -0.00000009 (xzy) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.59, Number of G-points: 307, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/29) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 29 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.228 ( -0.000 0.000 -0.000) 0.000 1.228 ( -0.000 0.000 0.000) 0.000 1.228 ( -0.000 0.000 0.000) 0.000 2.141 ( 0.000 -0.000 0.000) 0.000 2.141 ( 0.000 0.000 0.000) 0.000 2.141 ( 0.000 -0.000 -0.000) 0.000 2.456 ( 0.000 -0.000 -0.000) 0.000 2.456 ( -0.000 0.000 -0.000) 0.000 2.808 ( -0.000 0.000 0.000) 0.000 2.808 ( 0.000 0.000 -0.000) 0.000 2.808 ( -0.000 -0.000 0.000) 0.000 4.514 ( 0.000 -0.000 -0.000) 0.000 4.514 ( 0.000 0.000 -0.000) 0.000 4.514 ( -0.000 0.000 0.000) 0.000 4.992 ( -0.000 0.000 0.000) 0.000 5.473 ( 0.000 -0.000 -0.000) 0.000 5.473 ( 0.000 0.000 -0.000) 0.000 5.473 ( 0.000 0.000 -0.000) 0.000 5.953 ( -0.000 -0.000 -0.000) 0.000 5.953 ( -0.000 -0.000 0.000) 0.000 5.953 ( 0.000 0.000 0.000) 0.000 6.142 ( 0.000 0.000 0.000) 0.000 6.142 ( -0.000 0.000 -0.000) 0.000 6.142 ( 0.000 -0.000 0.000) 0.000 6.304 ( -0.000 -0.000 0.000) 0.000 6.304 ( 0.000 0.000 0.000) 0.000 6.894 ( 0.000 0.000 0.000) 0.000 6.894 ( 0.000 -0.000 0.000) 0.000 7.408 ( 0.000 0.000 0.000) 0.000 7.408 ( 0.000 -0.000 0.000) 0.000 7.408 ( 0.000 0.000 0.000) 0.000 8.211 ( -0.000 0.000 -0.000) 0.000 8.211 ( -0.000 0.000 -0.000) 0.000 8.211 ( -0.000 -0.000 0.000) 0.000 8.793 ( 0.000 0.000 -0.000) 0.000 8.793 ( 0.000 0.000 -0.000) 0.000 8.793 ( -0.000 0.000 0.000) 0.000 9.613 ( -0.000 -0.000 0.000) 0.000 10.132 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/29) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.366 ( -10.262 10.262 10.262) 17.774 0.366 ( -10.262 10.262 10.262) 17.774 0.863 ( -25.075 25.075 25.075) 43.431 1.234 ( -0.323 0.323 0.323) 0.559 1.284 ( -2.976 2.976 2.976) 5.154 1.284 ( -2.976 2.976 2.976) 5.154 2.154 ( -0.739 0.739 0.739) 1.280 2.154 ( -0.739 0.739 0.739) 1.280 2.169 ( -0.261 0.261 0.261) 0.452 2.353 ( 4.508 -4.508 -4.508) 7.809 2.353 ( 4.508 -4.508 -4.508) 7.809 2.781 ( 1.500 -1.500 -1.500) 2.598 2.928 ( -5.620 5.620 5.620) 9.735 2.928 ( -5.620 5.620 5.620) 9.735 4.469 ( 2.624 -2.624 -2.624) 4.545 4.469 ( 2.624 -2.624 -2.624) 4.545 4.500 ( 4.261 -4.261 -4.261) 7.380 4.935 ( 2.972 -2.972 -2.972) 5.147 5.488 ( -0.957 0.957 0.957) 1.658 5.488 ( -0.957 0.957 0.957) 1.658 5.962 ( -0.514 0.514 0.514) 0.890 5.980 ( -1.472 1.472 1.472) 2.550 5.980 ( -1.472 1.472 1.472) 2.550 6.155 ( -0.480 0.480 0.480) 0.832 6.155 ( -0.480 0.480 0.480) 0.832 6.163 ( -1.140 1.140 1.140) 1.975 6.320 ( -1.036 1.036 1.036) 1.795 6.320 ( -1.036 1.036 1.036) 1.795 6.875 ( 1.081 -1.081 -1.081) 1.873 6.875 ( 1.081 -1.081 -1.081) 1.873 6.916 ( -2.953 2.953 2.953) 5.115 7.434 ( -1.424 1.424 1.424) 2.466 7.436 ( -1.575 1.575 1.575) 2.727 7.436 ( -1.575 1.575 1.575) 2.727 8.231 ( -1.170 1.170 1.170) 2.026 8.231 ( -1.170 1.170 1.170) 2.026 8.772 ( 1.230 -1.230 -1.230) 2.130 8.772 ( 1.230 -1.230 -1.230) 2.130 8.831 ( -2.194 2.194 2.194) 3.800 9.576 ( 1.626 -1.626 -1.626) 2.817 9.623 ( -0.999 0.999 0.999) 1.730 10.118 ( 0.832 -0.832 -0.832) 1.441 ======================= Grid point 2 (3/29) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.680 ( -8.122 8.122 8.122) 14.067 0.680 ( -8.122 8.122 8.122) 14.067 1.247 ( -0.451 0.451 0.451) 0.781 1.390 ( -2.641 2.641 2.641) 4.575 1.390 ( -2.641 2.641 2.641) 4.575 1.675 ( -22.217 22.217 22.217) 38.481 2.180 ( 0.233 -0.233 -0.233) 0.403 2.180 ( 0.233 -0.233 -0.233) 0.403 2.190 ( -1.451 1.451 1.451) 2.514 2.223 ( 1.736 -1.736 -1.736) 3.006 2.223 ( 1.736 -1.736 -1.736) 3.006 2.717 ( 2.105 -2.105 -2.105) 3.646 3.131 ( -6.035 6.035 6.035) 10.453 3.131 ( -6.035 6.035 6.035) 10.453 4.256 ( 10.352 -10.352 -10.352) 17.931 4.344 ( 4.603 -4.603 -4.603) 7.973 4.344 ( 4.603 -4.603 -4.603) 7.973 4.832 ( 2.655 -2.655 -2.655) 4.598 5.548 ( -2.755 2.755 2.755) 4.772 5.548 ( -2.755 2.755 2.755) 4.772 5.985 ( -0.760 0.760 0.760) 1.317 6.032 ( -0.935 0.935 0.935) 1.619 6.032 ( -0.935 0.935 0.935) 1.619 6.159 ( 0.102 -0.102 -0.102) 0.177 6.159 ( 0.102 -0.102 -0.102) 0.177 6.211 ( -1.565 1.565 1.565) 2.711 6.379 ( -2.372 2.372 2.372) 4.109 6.379 ( -2.372 2.372 2.372) 4.109 6.825 ( 1.813 -1.813 -1.813) 3.139 6.825 ( 1.813 -1.813 -1.813) 3.139 7.045 ( -4.269 4.269 4.269) 7.394 7.494 ( -1.964 1.964 1.964) 3.403 7.510 ( -2.658 2.658 2.658) 4.603 7.510 ( -2.658 2.658 2.658) 4.603 8.285 ( -1.912 1.912 1.912) 3.312 8.285 ( -1.912 1.912 1.912) 3.312 8.711 ( 2.319 -2.319 -2.319) 4.017 8.711 ( 2.319 -2.319 -2.319) 4.017 8.934 ( -3.753 3.753 3.753) 6.501 9.495 ( 3.058 -3.058 -3.058) 5.296 9.676 ( -2.101 2.101 2.101) 3.638 10.073 ( 1.865 -1.865 -1.865) 3.231 ======================= Grid point 3 (4/29) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( -5.128 5.128 5.128) 8.882 0.907 ( -5.128 5.128 5.128) 8.882 1.261 ( -0.315 0.315 0.315) 0.545 1.434 ( 0.049 -0.049 -0.049) 0.085 1.434 ( 0.049 -0.049 -0.049) 0.085 2.109 ( -2.068 2.068 2.068) 3.581 2.129 ( 1.040 -1.040 -1.040) 1.801 2.129 ( 1.040 -1.040 -1.040) 1.801 2.250 ( -1.283 1.283 1.283) 2.222 2.250 ( -1.283 1.283 1.283) 2.222 2.503 ( -16.849 16.849 16.849) 29.183 2.665 ( -0.685 0.685 0.685) 1.186 3.319 ( -4.710 4.710 4.710) 8.158 3.319 ( -4.710 4.710 4.710) 8.158 3.816 ( 15.199 -15.199 -15.199) 26.326 4.180 ( 4.516 -4.516 -4.516) 7.822 4.180 ( 4.516 -4.516 -4.516) 7.822 4.766 ( 1.239 -1.239 -1.239) 2.145 5.674 ( -4.505 4.505 4.505) 7.803 5.674 ( -4.505 4.505 4.505) 7.803 5.993 ( 3.175 -3.175 -3.175) 5.499 5.993 ( 3.175 -3.175 -3.175) 5.499 6.008 ( -0.554 0.554 0.554) 0.960 6.179 ( -1.117 1.117 1.117) 1.934 6.179 ( -1.117 1.117 1.117) 1.934 6.258 ( -1.081 1.081 1.081) 1.872 6.466 ( -2.432 2.432 2.432) 4.213 6.466 ( -2.432 2.432 2.432) 4.213 6.760 ( 1.899 -1.899 -1.899) 3.290 6.760 ( 1.899 -1.899 -1.899) 3.290 7.175 ( -3.021 3.021 3.021) 5.233 7.554 ( -1.407 1.407 1.407) 2.438 7.599 ( -2.296 2.296 2.296) 3.976 7.599 ( -2.296 2.296 2.296) 3.976 8.353 ( -1.971 1.971 1.971) 3.414 8.353 ( -1.971 1.971 1.971) 3.414 8.624 ( 2.584 -2.584 -2.584) 4.475 8.624 ( 2.584 -2.584 -2.584) 4.475 9.075 ( -4.435 4.435 4.435) 7.682 9.375 ( 3.973 -3.973 -3.973) 6.882 9.762 ( -2.881 2.881 2.881) 4.989 9.993 ( 2.765 -2.765 -2.765) 4.789 ======================= Grid point 4 (5/29) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.001 ( -0.000 0.000 0.000) 0.000 1.001 ( -0.000 0.000 0.000) 0.000 1.267 ( -0.000 0.000 0.000) 0.000 1.422 ( -0.000 0.000 0.000) 0.000 1.422 ( -0.000 0.000 0.000) 0.000 2.115 ( -0.000 0.000 0.000) 0.000 2.115 ( -0.000 0.000 0.000) 0.000 2.128 ( -0.000 0.000 0.000) 0.000 2.274 ( -0.000 0.000 0.000) 0.000 2.274 ( -0.000 0.000 0.000) 0.000 2.615 ( -0.000 0.000 0.000) 0.000 3.063 ( 0.000 -0.000 -0.000) 0.000 3.356 ( -0.000 0.000 0.000) 0.000 3.410 ( -0.000 0.000 0.000) 0.000 3.410 ( -0.000 0.000 0.000) 0.000 4.091 ( -0.000 0.000 0.000) 0.000 4.091 ( -0.000 0.000 0.000) 0.000 4.746 ( -0.000 0.000 0.000) 0.000 5.814 ( 0.000 -0.000 -0.000) 0.000 5.814 ( 0.000 -0.000 -0.000) 0.000 5.874 ( -0.000 0.000 0.000) 0.000 5.874 ( -0.000 0.000 0.000) 0.000 6.018 ( -0.000 0.000 0.000) 0.000 6.202 ( -0.000 0.000 0.000) 0.000 6.202 ( -0.000 0.000 0.000) 0.000 6.277 ( -0.000 0.000 0.000) 0.000 6.515 ( -0.000 0.000 0.000) 0.000 6.515 ( -0.000 0.000 0.000) 0.000 6.720 ( -0.000 0.000 0.000) 0.000 6.720 ( -0.000 0.000 0.000) 0.000 7.229 ( -0.000 0.000 0.000) 0.000 7.580 ( -0.000 0.000 0.000) 0.000 7.642 ( -0.000 0.000 0.000) 0.000 7.642 ( -0.000 0.000 0.000) 0.000 8.396 ( 0.000 -0.000 -0.000) 0.000 8.396 ( 0.000 -0.000 -0.000) 0.000 8.568 ( -0.000 0.000 0.000) 0.000 8.568 ( -0.000 0.000 0.000) 0.000 9.211 ( -0.000 0.000 0.000) 0.000 9.246 ( 0.000 -0.000 -0.000) 0.000 9.841 ( -0.000 0.000 0.000) 0.000 9.916 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/29) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.468 ( 0.000 0.000 19.403) 19.403 0.468 ( 0.000 0.000 19.403) 19.403 0.947 ( 0.000 0.000 40.872) 40.872 1.269 ( 0.000 0.000 3.622) 3.622 1.269 ( 0.000 0.000 3.622) 3.622 1.313 ( 0.000 0.000 7.170) 7.170 2.152 ( 0.000 0.000 1.074) 1.074 2.152 ( 0.000 0.000 1.074) 1.074 2.191 ( 0.000 0.000 2.280) 2.280 2.251 ( -0.000 -0.000 -11.749) 11.749 2.427 ( -0.000 -0.000 -2.541) 2.541 2.827 ( 0.000 0.000 1.774) 1.774 2.827 ( 0.000 0.000 1.774) 1.774 2.992 ( 0.000 0.000 10.254) 10.254 4.445 ( -0.000 -0.000 -6.104) 6.104 4.445 ( -0.000 -0.000 -6.104) 6.104 4.488 ( -0.000 -0.000 -6.794) 6.794 4.908 ( -0.000 -0.000 -7.223) 7.223 5.520 ( 0.000 0.000 3.805) 3.805 5.520 ( 0.000 0.000 3.805) 3.805 5.979 ( 0.000 0.000 2.347) 2.347 5.979 ( 0.000 0.000 2.347) 2.347 5.990 ( 0.000 0.000 3.072) 3.072 6.143 ( 0.000 0.000 0.076) 0.076 6.177 ( 0.000 0.000 2.865) 2.865 6.177 ( 0.000 0.000 2.865) 2.865 6.313 ( 0.000 0.000 0.818) 0.818 6.320 ( 0.000 0.000 1.387) 1.387 6.861 ( -0.000 -0.000 -2.787) 2.787 6.877 ( -0.000 -0.000 -1.549) 1.549 6.936 ( 0.000 0.000 6.225) 6.225 7.440 ( 0.000 0.000 2.846) 2.846 7.440 ( 0.000 0.000 2.846) 2.846 7.450 ( 0.000 0.000 3.317) 3.317 8.239 ( 0.000 0.000 2.355) 2.355 8.239 ( 0.000 0.000 2.355) 2.355 8.756 ( -0.000 -0.000 -3.266) 3.266 8.756 ( -0.000 -0.000 -3.266) 3.266 8.862 ( 0.000 0.000 6.043) 6.043 9.578 ( -0.000 -0.000 -1.524) 1.524 9.598 ( -0.000 -0.000 -1.277) 1.277 10.113 ( -0.000 -0.000 -1.851) 1.851 ======================= Grid point 11 (7/29) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( -3.096 3.096 15.285) 15.899 0.716 ( -2.844 2.844 18.001) 18.445 1.294 ( 1.516 -1.516 4.653) 5.123 1.317 ( -2.323 2.323 4.472) 5.549 1.431 ( -1.361 1.361 7.943) 8.173 1.582 ( -13.222 13.222 31.667) 36.775 2.130 ( -0.036 0.036 -8.623) 8.624 2.177 ( -0.666 0.666 1.679) 1.925 2.181 ( -1.004 1.004 2.071) 2.511 2.210 ( 0.639 -0.639 2.801) 2.943 2.318 ( 5.016 -5.016 -2.517) 7.527 2.798 ( 3.871 -3.871 2.302) 5.939 2.955 ( -7.544 7.544 2.310) 10.916 3.160 ( -4.261 4.261 8.370) 10.314 4.305 ( 5.052 -5.052 -10.792) 12.943 4.339 ( 1.872 -1.872 -8.598) 8.997 4.362 ( 2.945 -2.945 -8.380) 9.358 4.802 ( 0.546 -0.546 -8.644) 8.678 5.558 ( 0.304 -0.304 5.459) 5.476 5.576 ( -0.786 0.786 4.923) 5.047 6.001 ( 0.501 -0.501 2.894) 2.980 6.021 ( -0.799 0.799 2.854) 3.070 6.048 ( -0.912 0.912 3.658) 3.879 6.149 ( -0.182 0.182 -0.285) 0.383 6.196 ( 1.321 -1.321 2.435) 3.069 6.215 ( -0.300 0.300 3.133) 3.161 6.345 ( -1.690 1.690 1.797) 2.991 6.365 ( -1.894 1.894 2.373) 3.578 6.816 ( 0.682 -0.682 -3.642) 3.767 6.842 ( 1.145 -1.145 -2.336) 2.842 7.045 ( -2.038 2.038 7.997) 8.501 7.493 ( -1.020 1.020 3.772) 4.039 7.499 ( -1.573 1.573 4.080) 4.647 7.503 ( -1.170 1.170 3.831) 4.173 8.279 ( -0.852 0.852 2.939) 3.176 8.282 ( -0.992 0.992 3.046) 3.353 8.700 ( 0.931 -0.931 -4.684) 4.866 8.708 ( 0.406 -0.406 -4.631) 4.666 8.953 ( -0.839 0.839 8.248) 8.333 9.539 ( 2.526 -2.526 -1.852) 4.024 9.610 ( -3.094 3.094 -1.525) 4.633 10.075 ( 0.878 -0.878 -3.300) 3.526 ======================= Grid point 12 (8/29) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( -2.492 2.492 10.506) 11.081 0.967 ( -1.361 1.361 16.891) 17.000 1.309 ( 1.756 -1.756 4.521) 5.158 1.399 ( -1.895 1.895 1.426) 3.035 1.506 ( 1.823 -1.823 5.023) 5.646 2.062 ( -1.926 1.926 -2.038) 3.401 2.089 ( -2.856 2.856 3.292) 5.211 2.163 ( 2.476 -2.476 -1.783) 3.929 2.236 ( -0.411 0.411 1.940) 2.025 2.249 ( -0.415 0.415 1.435) 1.550 2.378 ( -12.717 12.717 20.505) 27.275 2.733 ( 3.915 -3.915 2.974) 6.285 3.175 ( -8.320 8.320 3.911) 12.399 3.333 ( -3.388 3.388 5.535) 7.321 3.961 ( 12.150 -12.150 -14.519) 22.495 4.182 ( 2.530 -2.530 -9.523) 10.173 4.195 ( 3.234 -3.234 -7.968) 9.188 4.714 ( -1.114 1.114 -7.922) 8.077 5.650 ( -2.236 2.236 7.033) 7.711 5.673 ( -2.522 2.522 5.544) 6.592 6.005 ( 1.808 -1.808 -0.015) 2.557 6.047 ( 1.898 -1.898 1.633) 3.142 6.072 ( 1.989 -1.989 2.825) 3.987 6.158 ( -1.134 1.134 0.702) 1.751 6.186 ( 0.672 -0.672 1.555) 1.823 6.263 ( -0.669 0.669 3.064) 3.207 6.423 ( -2.780 2.780 2.346) 4.578 6.442 ( -2.276 2.276 2.101) 3.843 6.753 ( 0.942 -0.942 -3.936) 4.155 6.778 ( 1.680 -1.680 -2.885) 3.737 7.180 ( -1.734 1.734 7.219) 7.624 7.549 ( -0.811 0.811 2.254) 2.529 7.589 ( -1.875 1.875 4.111) 4.892 7.591 ( -1.888 1.888 4.686) 5.393 8.337 ( -1.342 1.342 2.634) 3.247 8.345 ( -1.452 1.452 3.008) 3.642 8.616 ( 1.323 -1.323 -5.090) 5.423 8.633 ( 1.187 -1.187 -5.108) 5.377 9.080 ( -1.673 1.673 8.975) 9.281 9.438 ( 4.212 -4.212 -2.130) 6.326 9.687 ( -4.602 4.602 -0.565) 6.532 9.998 ( 1.691 -1.691 -5.067) 5.603 ======================= Grid point 13 (9/29) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( 0.557 -0.557 5.262) 5.321 1.128 ( 3.262 -3.262 13.739) 14.493 1.315 ( 1.884 -1.884 3.820) 4.658 1.442 ( -0.359 0.359 3.105) 3.146 1.471 ( 3.660 -3.660 1.854) 5.498 2.064 ( -2.093 2.093 -4.025) 4.995 2.109 ( 0.422 -0.422 -1.798) 1.895 2.117 ( -0.448 0.448 -0.264) 0.687 2.257 ( -0.540 0.540 -0.382) 0.854 2.274 ( -0.178 0.178 0.291) 0.384 2.687 ( 2.955 -2.955 5.480) 6.891 2.968 ( -13.744 13.744 15.979) 25.162 3.387 ( -4.655 4.655 5.356) 8.487 3.404 ( 0.135 -0.135 -0.424) 0.465 3.479 ( 13.965 -13.965 -12.906) 23.593 4.044 ( -0.116 0.116 -7.761) 7.763 4.078 ( 0.521 -0.521 -3.167) 3.252 4.675 ( -2.748 2.748 -6.678) 7.727 5.803 ( -3.393 3.393 7.437) 8.850 5.804 ( -3.384 3.384 4.503) 6.571 5.895 ( 4.493 -4.493 -4.042) 7.531 5.965 ( 5.602 -5.602 0.868) 7.970 6.072 ( 1.922 -1.922 4.498) 5.255 6.190 ( -0.806 0.806 0.073) 1.142 6.202 ( -0.187 0.187 0.524) 0.587 6.298 ( 0.422 -0.422 2.103) 2.186 6.494 ( -1.053 1.053 -0.877) 1.728 6.502 ( -1.716 1.716 1.454) 2.828 6.703 ( -0.275 0.275 -2.355) 2.386 6.715 ( 0.733 -0.733 -2.397) 2.612 7.262 ( 0.642 -0.642 4.303) 4.398 7.577 ( -0.321 0.321 0.305) 0.547 7.651 ( -0.124 0.124 1.909) 1.917 7.667 ( 0.025 -0.025 3.789) 3.789 8.391 ( -1.003 1.003 1.432) 2.015 8.398 ( -0.390 0.390 1.077) 1.210 8.552 ( -0.318 0.318 -2.299) 2.342 8.554 ( 0.579 -0.579 -4.014) 4.096 9.223 ( -1.944 1.944 8.485) 8.919 9.308 ( 4.996 -4.996 -1.971) 7.335 9.794 ( -4.297 4.297 0.258) 6.082 9.893 ( 1.295 -1.295 -6.230) 6.494 ======================= Grid point 14 (10/29) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( 5.896 -5.896 -0.497) 8.353 1.112 ( 8.858 -8.858 8.469) 15.121 1.311 ( 2.030 -2.030 3.265) 4.348 1.424 ( 1.493 -1.493 0.044) 2.112 1.495 ( 0.739 -0.739 5.099) 5.205 2.063 ( -2.891 2.891 -4.826) 6.326 2.094 ( -0.808 0.808 -1.566) 1.939 2.125 ( 0.013 -0.013 -0.238) 0.239 2.253 ( 0.077 -0.077 -1.261) 1.266 2.259 ( 0.965 -0.965 -0.991) 1.686 2.693 ( 4.091 -4.091 5.391) 7.908 2.800 ( 17.560 -17.560 -11.396) 27.324 3.277 ( 2.310 -2.310 -9.701) 10.236 3.444 ( 3.760 -3.760 2.451) 5.855 3.649 ( -13.964 13.964 15.093) 24.855 4.066 ( -6.648 6.648 -1.790) 9.571 4.111 ( -4.127 4.127 0.642) 5.871 4.688 ( -3.900 3.900 -4.268) 6.974 5.716 ( 5.418 -5.418 -4.217) 8.746 5.806 ( 6.549 -6.549 1.064) 9.323 5.935 ( -3.424 3.424 1.534) 5.079 5.986 ( -2.636 2.636 7.070) 7.992 6.075 ( 2.222 -2.222 4.128) 5.188 6.187 ( 1.059 -1.059 -1.299) 1.983 6.192 ( 0.442 -0.442 -0.008) 0.625 6.285 ( 1.654 -1.654 -0.120) 2.342 6.456 ( 1.150 -1.150 -4.561) 4.842 6.504 ( 1.771 -1.771 -0.737) 2.611 6.719 ( -2.172 2.172 -0.035) 3.072 6.728 ( -2.436 2.436 0.487) 3.479 7.242 ( 3.639 -3.639 1.051) 5.253 7.570 ( 0.760 -0.760 -0.611) 1.236 7.631 ( 2.232 -2.232 -0.737) 3.241 7.656 ( 3.212 -3.212 0.927) 4.636 8.373 ( 1.669 -1.669 -1.421) 2.755 8.386 ( 1.790 -1.790 -0.685) 2.622 8.555 ( -3.174 3.174 -0.943) 4.587 8.594 ( -2.874 2.874 1.597) 4.367 9.160 ( 5.683 -5.683 -1.582) 8.192 9.367 ( -2.200 2.200 7.602) 8.214 9.755 ( 1.620 -1.620 -6.721) 7.101 9.930 ( -4.563 4.563 0.612) 6.482 ======================= Grid point 15 (11/29) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( 9.112 -9.112 -2.839) 13.195 0.944 ( 12.348 -12.348 4.693) 18.083 1.299 ( 2.180 -2.180 3.121) 4.387 1.376 ( 1.650 -1.650 -3.189) 3.951 1.473 ( 4.025 -4.025 -0.220) 5.697 1.993 ( 14.806 -14.806 -5.074) 21.545 2.121 ( -2.841 2.841 -0.487) 4.048 2.141 ( -5.022 5.022 -1.196) 7.202 2.219 ( 1.504 -1.504 -0.775) 2.263 2.221 ( 1.456 -1.456 -0.919) 2.255 2.253 ( 9.866 -9.866 -3.950) 14.501 2.767 ( 0.423 -0.423 7.496) 7.519 3.082 ( 4.143 -4.143 -10.440) 11.971 3.318 ( 7.742 -7.742 0.324) 10.953 4.092 ( -12.539 12.539 7.720) 19.340 4.240 ( -7.609 7.609 1.183) 10.825 4.248 ( -6.642 6.642 0.996) 9.446 4.752 ( -4.521 4.521 -1.389) 6.542 5.569 ( 3.858 -3.858 -2.623) 6.053 5.676 ( 6.026 -6.026 1.742) 8.699 5.987 ( -0.699 0.699 -0.254) 1.020 6.055 ( 2.275 -2.275 0.815) 3.319 6.076 ( 1.236 -1.236 2.767) 3.272 6.152 ( -0.109 0.109 -0.217) 0.267 6.186 ( 0.841 -0.841 1.784) 2.144 6.234 ( 1.727 -1.727 -1.546) 2.890 6.372 ( 1.383 -1.383 -4.058) 4.505 6.436 ( 3.083 -3.083 -0.762) 4.426 6.781 ( -2.667 2.667 0.460) 3.799 6.796 ( -2.558 2.558 0.832) 3.711 7.134 ( 5.666 -5.666 -0.657) 8.039 7.531 ( 2.063 -2.063 -0.524) 2.964 7.554 ( 3.167 -3.167 -1.178) 4.631 7.566 ( 4.184 -4.184 -0.833) 5.975 8.314 ( 2.145 -2.145 -0.971) 3.185 8.324 ( 2.570 -2.570 -0.747) 3.711 8.639 ( -4.039 4.039 -0.034) 5.712 8.681 ( -2.906 2.906 1.407) 4.344 9.018 ( 5.512 -5.512 -0.965) 7.855 9.493 ( -1.743 1.743 6.507) 6.958 9.653 ( 0.572 -0.572 -6.596) 6.646 10.029 ( -3.359 3.359 0.665) 4.797 ======================= Grid point 16 (12/29) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( 11.040 -11.040 0.000) 15.613 0.669 ( 14.157 -14.157 0.000) 20.021 1.282 ( 2.240 -2.240 0.000) 3.168 1.291 ( 16.022 -16.022 0.000) 22.659 1.292 ( 2.084 -2.084 0.000) 2.947 1.458 ( 17.610 -17.610 0.000) 24.904 2.170 ( 1.528 -1.528 0.000) 2.162 2.179 ( 1.490 -1.490 0.000) 2.107 2.179 ( 0.586 -0.586 0.000) 0.829 2.215 ( -5.521 5.521 -0.000) 7.808 2.285 ( -6.170 6.170 -0.000) 8.726 2.833 ( -0.014 0.014 -0.000) 0.020 2.896 ( 4.180 -4.180 0.000) 5.912 3.128 ( 9.026 -9.026 0.000) 12.764 4.357 ( -7.610 7.610 -0.000) 10.763 4.397 ( -5.305 5.305 -0.000) 7.502 4.412 ( -6.391 6.391 -0.000) 9.038 4.855 ( -4.836 4.836 -0.000) 6.839 5.492 ( 1.604 -1.604 0.000) 2.269 5.572 ( 4.268 -4.268 0.000) 6.036 5.981 ( 0.772 -0.772 0.000) 1.092 6.003 ( 2.118 -2.118 0.000) 2.996 6.028 ( 2.717 -2.717 0.000) 3.843 6.160 ( 0.283 -0.283 0.000) 0.401 6.178 ( 1.245 -1.245 0.000) 1.761 6.188 ( 1.234 -1.234 0.000) 1.745 6.323 ( 0.796 -0.796 0.000) 1.126 6.363 ( 2.702 -2.702 0.000) 3.822 6.840 ( -2.177 2.177 -0.000) 3.079 6.852 ( -1.852 1.852 -0.000) 2.619 6.999 ( 5.425 -5.425 0.000) 7.672 7.474 ( 2.451 -2.451 0.000) 3.466 7.475 ( 3.030 -3.030 0.000) 4.286 7.478 ( 2.769 -2.769 0.000) 3.915 8.261 ( 1.968 -1.968 0.000) 2.783 8.264 ( 2.184 -2.184 0.000) 3.088 8.721 ( -3.088 3.088 -0.000) 4.367 8.746 ( -2.060 2.060 -0.000) 2.913 8.899 ( 4.387 -4.387 0.000) 6.204 9.586 ( -1.045 1.045 -0.000) 1.478 9.588 ( -0.300 0.300 -0.000) 0.424 10.093 ( -1.931 1.931 -0.000) 2.731 ======================= Grid point 19 (13/29) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( 0.000 0.000 14.466) 14.466 0.853 ( 0.000 0.000 14.466) 14.466 1.374 ( 0.000 0.000 4.816) 4.816 1.374 ( 0.000 0.000 4.816) 4.816 1.523 ( 0.000 0.000 10.735) 10.735 1.816 ( 0.000 0.000 35.579) 35.579 2.058 ( -0.000 -0.000 -4.083) 4.083 2.195 ( 0.000 0.000 2.672) 2.672 2.195 ( 0.000 0.000 2.672) 2.672 2.259 ( 0.000 0.000 3.461) 3.461 2.341 ( -0.000 -0.000 -5.038) 5.038 2.898 ( 0.000 0.000 4.937) 4.937 2.898 ( 0.000 0.000 4.937) 4.937 3.166 ( 0.000 0.000 4.488) 4.488 4.244 ( -0.000 -0.000 -11.532) 11.532 4.244 ( -0.000 -0.000 -11.532) 11.532 4.286 ( -0.000 -0.000 -10.301) 10.301 4.681 ( -0.000 -0.000 -12.555) 12.555 5.618 ( 0.000 0.000 4.226) 4.226 5.618 ( 0.000 0.000 4.226) 4.226 6.061 ( 0.000 0.000 4.913) 4.913 6.061 ( 0.000 0.000 4.913) 4.913 6.074 ( 0.000 0.000 3.851) 3.851 6.147 ( 0.000 0.000 0.244) 0.244 6.254 ( 0.000 0.000 3.504) 3.504 6.254 ( 0.000 0.000 3.504) 3.504 6.349 ( 0.000 0.000 2.709) 2.709 6.367 ( 0.000 0.000 2.776) 2.776 6.777 ( -0.000 -0.000 -4.469) 4.469 6.822 ( -0.000 -0.000 -3.379) 3.379 7.125 ( 0.000 0.000 9.891) 9.891 7.534 ( 0.000 0.000 3.505) 3.505 7.534 ( 0.000 0.000 5.283) 5.283 7.534 ( 0.000 0.000 5.283) 5.283 8.308 ( 0.000 0.000 3.543) 3.543 8.308 ( 0.000 0.000 3.543) 3.543 8.649 ( -0.000 -0.000 -6.029) 6.029 8.649 ( -0.000 -0.000 -6.029) 6.029 9.055 ( 0.000 0.000 10.776) 10.776 9.536 ( -0.000 -0.000 -2.033) 2.033 9.559 ( -0.000 -0.000 -2.076) 2.076 10.038 ( -0.000 -0.000 -5.038) 5.038 ======================= Grid point 20 (14/29) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( -0.908 0.908 10.994) 11.069 1.076 ( -5.391 5.391 13.048) 15.112 1.403 ( 1.504 -1.504 3.934) 4.472 1.417 ( 0.317 -0.317 4.551) 4.573 1.630 ( 1.707 -1.707 9.578) 9.878 2.025 ( 1.041 -1.041 -0.346) 1.512 2.137 ( 1.461 -1.461 8.359) 8.610 2.201 ( 2.826 -2.826 -2.305) 4.614 2.257 ( 0.312 -0.312 -0.575) 0.724 2.270 ( 0.599 -0.599 2.434) 2.577 2.382 ( -8.495 8.495 22.218) 25.258 2.887 ( 5.164 -5.164 5.832) 9.346 3.056 ( -6.909 6.909 7.120) 12.090 3.279 ( -5.114 5.114 2.006) 7.505 4.021 ( 6.998 -6.998 -13.795) 16.977 4.091 ( 0.975 -0.975 -12.932) 13.005 4.153 ( 1.630 -1.630 -8.675) 8.976 4.554 ( -1.996 1.996 -13.018) 13.320 5.678 ( -1.528 1.528 3.580) 4.182 5.681 ( -1.696 1.696 4.670) 5.250 6.073 ( 2.681 -2.681 2.344) 4.458 6.112 ( 0.850 -0.850 4.987) 5.130 6.137 ( -0.441 0.441 4.278) 4.323 6.151 ( 0.065 -0.065 0.964) 0.968 6.253 ( 2.631 -2.631 2.349) 4.400 6.291 ( -0.220 0.220 3.174) 3.190 6.406 ( -1.481 1.481 3.692) 4.244 6.425 ( -1.562 1.562 2.858) 3.612 6.718 ( 0.468 -0.468 -4.896) 4.941 6.768 ( 0.907 -0.907 -4.218) 4.409 7.249 ( -0.730 0.730 9.460) 9.516 7.565 ( 0.012 -0.012 1.862) 1.862 7.610 ( -1.018 1.018 5.422) 5.610 7.615 ( -1.361 1.361 5.914) 6.220 8.352 ( -0.384 0.384 3.176) 3.222 8.356 ( -0.726 0.726 3.246) 3.404 8.571 ( 0.488 -0.488 -6.329) 6.367 8.576 ( 0.076 -0.076 -6.619) 6.620 9.185 ( -0.011 0.011 11.994) 11.994 9.495 ( 2.463 -2.463 -1.853) 3.945 9.570 ( -3.749 3.749 -1.753) 5.584 9.959 ( 0.941 -0.941 -7.128) 7.251 ======================= Grid point 21 (15/29) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( 0.298 -0.298 6.680) 6.693 1.344 ( -3.511 3.511 14.364) 15.197 1.400 ( 1.884 -1.884 2.517) 3.665 1.460 ( 0.425 -0.425 4.122) 4.166 1.632 ( 6.084 -6.084 6.311) 10.671 1.988 ( 0.967 -0.967 -3.111) 3.398 2.096 ( 1.303 -1.303 -3.972) 4.379 2.129 ( 1.454 -1.454 1.286) 2.425 2.257 ( 1.001 -1.001 -0.771) 1.612 2.274 ( -0.195 0.195 0.592) 0.652 2.848 ( 3.788 -3.788 8.589) 10.123 2.872 ( -10.474 10.474 16.873) 22.452 3.327 ( -7.861 7.861 9.590) 14.682 3.372 ( -2.566 2.566 -0.989) 3.761 3.642 ( 12.553 -12.553 -12.798) 21.885 3.925 ( 0.344 -0.344 -12.761) 12.770 4.052 ( 0.769 -0.769 -3.366) 3.537 4.486 ( -4.451 4.451 -11.402) 13.024 5.768 ( -3.178 3.178 2.686) 5.236 5.805 ( -3.901 3.901 5.643) 7.891 5.982 ( 5.474 -5.474 -1.238) 7.840 6.105 ( 4.411 -4.411 3.079) 6.957 6.166 ( 0.342 -0.342 1.820) 1.883 6.185 ( 0.445 -0.445 4.379) 4.424 6.222 ( 1.435 -1.435 1.454) 2.497 6.328 ( -0.040 0.040 1.772) 1.773 6.474 ( -0.349 0.349 0.799) 0.939 6.486 ( -1.747 1.747 3.416) 4.215 6.659 ( -0.282 0.282 -4.022) 4.041 6.695 ( 0.863 -0.863 -4.380) 4.547 7.344 ( 0.883 -0.883 6.739) 6.854 7.573 ( -0.075 0.075 -0.408) 0.422 7.679 ( -0.128 0.128 3.391) 3.396 7.712 ( -0.938 0.938 5.358) 5.520 8.392 ( -0.517 0.517 1.938) 2.071 8.403 ( -0.464 0.464 1.500) 1.637 8.503 ( -0.036 0.036 -5.644) 5.644 8.505 ( -0.592 0.592 -3.781) 3.872 9.321 ( 0.061 -0.061 11.902) 11.902 9.399 ( 4.322 -4.322 -1.293) 6.247 9.669 ( -5.897 5.897 -0.766) 8.374 9.838 ( 1.490 -1.490 -9.104) 9.345 ======================= Grid point 22 (16/29) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( 4.214 -4.214 1.898) 6.254 1.383 ( 1.541 -1.541 1.473) 2.630 1.422 ( 7.823 -7.823 8.862) 14.175 1.529 ( 6.466 -6.466 2.529) 9.488 1.558 ( -1.492 1.492 6.629) 6.956 1.922 ( -2.109 2.109 -7.667) 8.227 2.059 ( -0.572 0.572 -1.917) 2.081 2.132 ( 0.444 -0.444 1.427) 1.560 2.227 ( -0.519 0.519 -1.962) 2.095 2.270 ( 0.634 -0.634 -0.314) 0.950 2.856 ( 3.715 -3.715 8.304) 9.827 3.056 ( 7.633 -7.633 -4.019) 11.519 3.235 ( 7.829 -7.829 -8.874) 14.189 3.529 ( -9.883 9.883 9.056) 16.654 3.546 ( 0.361 -0.361 7.502) 7.520 3.851 ( -7.092 7.092 -8.164) 12.933 4.036 ( -1.384 1.384 -1.207) 2.300 4.511 ( -6.316 6.316 -5.782) 10.640 5.822 ( 6.586 -6.586 -1.525) 9.438 5.871 ( -3.569 3.569 1.042) 5.154 5.940 ( 0.379 -0.379 3.283) 3.326 6.024 ( 1.972 -1.972 3.379) 4.381 6.164 ( 1.481 -1.481 1.239) 2.433 6.202 ( 1.414 -1.414 -0.357) 2.032 6.216 ( 0.836 -0.836 3.669) 3.855 6.317 ( 1.463 -1.463 -0.993) 2.295 6.442 ( 1.806 -1.806 -2.507) 3.579 6.532 ( 0.696 -0.696 1.059) 1.446 6.663 ( -1.866 1.866 -1.714) 3.147 6.667 ( -2.643 2.643 -0.735) 3.809 7.347 ( 3.502 -3.502 2.593) 5.591 7.569 ( -0.240 0.240 -0.639) 0.724 7.679 ( 1.956 -1.956 0.598) 2.829 7.744 ( 2.325 -2.325 2.290) 4.007 8.393 ( 1.101 -1.101 -0.785) 1.743 8.413 ( 0.570 -0.570 0.491) 0.944 8.472 ( -2.173 2.173 -2.460) 3.937 8.536 ( -3.052 3.052 0.242) 4.324 9.277 ( 5.433 -5.433 -0.605) 7.707 9.449 ( 0.001 -0.001 10.812) 10.812 9.694 ( 1.283 -1.283 -9.722) 9.890 9.807 ( -6.230 6.230 -0.274) 8.815 ======================= Grid point 23 (17/29) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( 8.165 -8.165 0.000) 11.547 1.253 ( 11.429 -11.429 0.000) 16.164 1.363 ( 1.164 -1.164 0.000) 1.646 1.420 ( 4.244 -4.244 0.000) 6.002 1.562 ( 3.317 -3.317 0.000) 4.691 1.980 ( -6.239 6.239 -0.000) 8.823 2.070 ( -1.364 1.364 -0.000) 1.929 2.116 ( 1.460 -1.460 0.000) 2.064 2.237 ( -0.271 0.271 -0.000) 0.383 2.246 ( 1.196 -1.196 0.000) 1.691 2.630 ( 21.236 -21.236 0.000) 30.032 2.842 ( 2.031 -2.031 0.000) 2.872 3.105 ( 3.011 -3.011 0.000) 4.258 3.480 ( 6.217 -6.217 0.000) 8.792 3.860 ( -12.687 12.687 -0.000) 17.942 4.039 ( -10.223 10.223 -0.000) 14.458 4.101 ( -5.371 5.371 -0.000) 7.596 4.622 ( -5.850 5.850 -0.000) 8.273 5.666 ( 5.942 -5.942 0.000) 8.404 5.831 ( 6.648 -6.648 0.000) 9.402 5.949 ( -2.579 2.579 -0.000) 3.647 6.110 ( -2.893 2.893 -0.000) 4.091 6.124 ( 2.732 -2.732 0.000) 3.864 6.150 ( 2.417 -2.417 0.000) 3.418 6.224 ( 0.752 -0.752 0.000) 1.063 6.260 ( 2.122 -2.122 0.000) 3.001 6.378 ( 1.782 -1.782 0.000) 2.520 6.495 ( 2.411 -2.411 0.000) 3.410 6.719 ( -3.007 3.007 -0.000) 4.253 6.734 ( -3.165 3.165 -0.000) 4.476 7.259 ( 5.178 -5.178 0.000) 7.323 7.562 ( 0.812 -0.812 0.000) 1.149 7.621 ( 3.113 -3.113 0.000) 4.403 7.669 ( 4.764 -4.764 0.000) 6.737 8.355 ( 1.804 -1.804 0.000) 2.551 8.377 ( 2.264 -2.264 0.000) 3.202 8.541 ( -4.255 4.255 -0.000) 6.017 8.615 ( -3.486 3.486 -0.000) 4.931 9.144 ( 5.919 -5.919 0.000) 8.371 9.548 ( -0.190 0.190 -0.000) 0.268 9.583 ( 0.201 -0.201 0.000) 0.284 9.937 ( -5.095 5.095 -0.000) 7.205 ======================= Grid point 28 (18/29) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( 0.000 0.000 8.675) 8.675 1.116 ( 0.000 0.000 8.675) 8.675 1.451 ( 0.000 0.000 1.753) 1.753 1.451 ( 0.000 0.000 1.753) 1.753 1.773 ( 0.000 0.000 11.037) 11.037 2.080 ( 0.000 0.000 5.347) 5.347 2.200 ( -0.000 -0.000 -7.443) 7.443 2.254 ( 0.000 0.000 2.025) 2.025 2.254 ( 0.000 0.000 2.025) 2.025 2.295 ( 0.000 0.000 0.946) 0.946 2.544 ( 0.000 0.000 26.012) 26.012 3.066 ( 0.000 0.000 9.680) 9.680 3.066 ( 0.000 0.000 9.680) 9.680 3.181 ( -0.000 -0.000 -3.310) 3.310 3.949 ( -0.000 -0.000 -13.653) 13.653 3.949 ( -0.000 -0.000 -13.653) 13.653 4.085 ( -0.000 -0.000 -5.722) 5.722 4.368 ( -0.000 -0.000 -14.308) 14.308 5.691 ( 0.000 0.000 2.061) 2.061 5.691 ( 0.000 0.000 2.061) 2.061 6.139 ( 0.000 0.000 1.704) 1.704 6.153 ( 0.000 0.000 0.319) 0.319 6.188 ( 0.000 0.000 5.713) 5.713 6.188 ( 0.000 0.000 5.713) 5.713 6.311 ( 0.000 0.000 1.106) 1.106 6.311 ( 0.000 0.000 1.106) 1.106 6.444 ( 0.000 0.000 4.071) 4.071 6.445 ( 0.000 0.000 5.705) 5.705 6.666 ( -0.000 -0.000 -5.249) 5.249 6.724 ( -0.000 -0.000 -5.303) 5.303 7.351 ( 0.000 0.000 9.466) 9.466 7.580 ( 0.000 0.000 0.100) 0.100 7.663 ( 0.000 0.000 5.487) 5.487 7.663 ( 0.000 0.000 5.487) 5.487 8.383 ( 0.000 0.000 2.667) 2.667 8.383 ( 0.000 0.000 2.667) 2.667 8.502 ( -0.000 -0.000 -6.190) 6.190 8.502 ( -0.000 -0.000 -6.190) 6.190 9.331 ( 0.000 0.000 13.201) 13.201 9.496 ( -0.000 -0.000 -1.266) 1.266 9.513 ( -0.000 -0.000 -1.784) 1.784 9.878 ( -0.000 -0.000 -9.216) 9.216 ======================= Grid point 29 (19/29) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( 0.061 -0.061 4.600) 4.601 1.280 ( -6.992 6.992 4.755) 10.973 1.450 ( 1.074 -1.074 0.528) 1.608 1.498 ( -2.532 2.532 2.023) 4.113 1.848 ( 4.481 -4.481 9.057) 11.054 2.073 ( 2.004 -2.004 -7.086) 7.632 2.092 ( 5.759 -5.759 4.567) 9.337 2.205 ( 3.242 -3.242 1.153) 4.727 2.273 ( 1.463 -1.463 -2.147) 2.981 2.277 ( -0.290 0.290 0.648) 0.767 2.878 ( -5.455 5.455 16.708) 18.403 3.031 ( 4.320 -4.320 4.032) 7.320 3.261 ( -7.007 7.007 9.070) 13.433 3.264 ( -4.452 4.452 -2.107) 6.640 3.733 ( 6.481 -6.481 -9.515) 13.212 3.797 ( 0.818 -0.818 -10.981) 11.042 4.052 ( 0.475 -0.475 1.068) 1.261 4.252 ( -3.485 3.485 -12.136) 13.099 5.730 ( -1.920 1.920 1.077) 2.921 5.751 ( -3.650 3.650 1.513) 5.379 6.095 ( 4.523 -4.523 0.199) 6.400 6.161 ( -0.511 0.511 0.354) 0.805 6.223 ( 2.274 -2.274 4.169) 5.266 6.255 ( -0.125 0.125 4.486) 4.490 6.282 ( 2.295 -2.295 -0.273) 3.257 6.326 ( -0.819 0.819 -0.474) 1.251 6.496 ( 0.034 -0.034 3.622) 3.622 6.516 ( -0.261 0.261 5.922) 5.934 6.604 ( -0.022 0.022 -4.872) 4.872 6.653 ( 0.496 -0.496 -5.817) 5.859 7.442 ( 0.697 -0.697 7.082) 7.150 7.561 ( 0.320 -0.320 -2.457) 2.499 7.716 ( -0.010 0.010 3.123) 3.123 7.736 ( -1.502 1.502 3.690) 4.257 8.407 ( -0.037 0.037 1.407) 1.408 8.409 ( -0.205 0.205 0.836) 0.885 8.443 ( -0.054 0.054 -4.008) 4.008 8.450 ( -0.614 0.614 -3.048) 3.170 9.461 ( 2.071 -2.071 1.187) 3.161 9.476 ( 0.860 -0.860 10.952) 11.019 9.541 ( -4.099 4.099 -0.627) 5.831 9.752 ( 0.906 -0.906 -11.058) 11.132 ======================= Grid point 30 (20/29) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( 1.542 -1.542 0.000) 2.181 1.423 ( 1.475 -1.475 0.000) 2.086 1.475 ( -6.038 6.038 -0.000) 8.539 1.587 ( -2.639 2.639 -0.000) 3.732 1.730 ( 8.926 -8.926 0.000) 12.624 1.924 ( 7.786 -7.786 0.000) 11.012 2.029 ( -0.761 0.761 -0.000) 1.077 2.177 ( 1.707 -1.707 0.000) 2.414 2.211 ( 1.211 -1.211 0.000) 1.712 2.279 ( 0.287 -0.287 0.000) 0.406 3.009 ( 3.107 -3.107 0.000) 4.393 3.035 ( -1.786 1.786 -0.000) 2.525 3.368 ( -7.858 7.858 -0.000) 11.113 3.468 ( 12.233 -12.233 0.000) 17.301 3.537 ( -10.932 10.932 -0.000) 15.460 3.680 ( 2.756 -2.756 0.000) 3.898 4.038 ( 1.504 -1.504 0.000) 2.127 4.309 ( -7.422 7.422 -0.000) 10.496 5.797 ( -3.311 3.311 -0.000) 4.682 5.872 ( -5.562 5.562 -0.000) 7.866 5.967 ( 6.487 -6.487 0.000) 9.174 6.150 ( 5.558 -5.558 0.000) 7.861 6.174 ( -0.334 0.334 -0.000) 0.472 6.240 ( 1.683 -1.683 0.000) 2.380 6.276 ( 1.022 -1.022 0.000) 1.446 6.328 ( 0.256 -0.256 0.000) 0.361 6.483 ( 2.469 -2.469 0.000) 3.492 6.565 ( 0.939 -0.939 0.000) 1.328 6.604 ( -2.242 2.242 -0.000) 3.171 6.605 ( -1.424 1.424 -0.000) 2.014 7.442 ( 3.040 -3.040 0.000) 4.299 7.549 ( -0.896 0.896 -0.000) 1.267 7.721 ( 1.098 -1.098 0.000) 1.553 7.784 ( -0.330 0.330 -0.000) 0.467 8.405 ( 0.438 -0.438 0.000) 0.620 8.417 ( -0.672 0.672 -0.000) 0.950 8.425 ( -0.124 0.124 -0.000) 0.175 8.473 ( -2.293 2.293 -0.000) 3.243 9.383 ( 4.215 -4.215 0.000) 5.961 9.585 ( 1.493 -1.493 0.000) 2.111 9.607 ( 0.640 -0.640 0.000) 0.905 9.660 ( -6.261 6.261 -0.000) 8.854 ======================= Grid point 40 (21/29) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( 0.000 0.000 0.000) 0.000 1.221 ( 0.000 0.000 0.000) 0.000 1.464 ( 0.000 0.000 0.000) 0.000 1.464 ( 0.000 0.000 0.000) 0.000 2.008 ( -0.000 -0.000 -9.600) 9.600 2.008 ( 0.000 0.000 9.600) 9.600 2.230 ( -0.000 -0.000 -6.085) 6.085 2.230 ( 0.000 0.000 6.085) 6.085 2.276 ( 0.000 0.000 0.000) 0.000 2.276 ( 0.000 0.000 0.000) 0.000 2.998 ( -0.000 -0.000 -13.649) 13.649 2.998 ( 0.000 0.000 13.649) 13.649 3.231 ( 0.000 0.000 0.000) 0.000 3.231 ( 0.000 0.000 0.000) 0.000 3.741 ( 0.000 0.000 0.000) 0.000 3.741 ( 0.000 0.000 0.000) 0.000 4.100 ( -0.000 -0.000 -7.530) 7.530 4.100 ( 0.000 0.000 7.530) 7.530 5.713 ( 0.000 0.000 0.000) 0.000 5.713 ( 0.000 0.000 0.000) 0.000 6.157 ( -0.000 -0.000 -0.118) 0.118 6.157 ( 0.000 0.000 0.118) 0.118 6.287 ( -0.000 -0.000 -0.000) 0.000 6.287 ( -0.000 -0.000 -0.000) 0.000 6.296 ( 0.000 0.000 0.000) 0.000 6.296 ( 0.000 0.000 0.000) 0.000 6.548 ( -0.000 -0.000 -5.050) 5.050 6.548 ( 0.000 0.000 5.050) 5.050 6.588 ( -0.000 -0.000 -6.527) 6.527 6.588 ( 0.000 0.000 6.527) 6.527 7.523 ( -0.000 -0.000 -5.291) 5.291 7.523 ( 0.000 0.000 5.291) 5.291 7.736 ( 0.000 0.000 0.000) 0.000 7.736 ( 0.000 0.000 0.000) 0.000 8.410 ( 0.000 0.000 0.000) 0.000 8.410 ( 0.000 0.000 0.000) 0.000 8.424 ( -0.000 -0.000 -0.000) 0.000 8.424 ( -0.000 -0.000 -0.000) 0.000 9.485 ( -0.000 -0.000 -0.337) 0.337 9.485 ( 0.000 0.000 0.337) 0.337 9.629 ( -0.000 -0.000 -12.530) 12.530 9.629 ( 0.000 0.000 12.530) 12.530 ======================= Grid point 90 (22/29) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( 0.000 1.968 16.188) 16.307 0.983 ( 0.000 10.411 12.294) 16.110 1.352 ( 0.000 1.127 3.860) 4.021 1.370 ( 0.000 -0.436 4.968) 4.988 1.520 ( 0.000 -0.036 8.595) 8.595 2.006 ( 0.000 11.042 18.923) 21.909 2.048 ( -0.000 -0.467 -5.303) 5.324 2.185 ( -0.000 -5.259 -2.096) 5.661 2.236 ( 0.000 -0.060 2.913) 2.914 2.243 ( -0.000 -2.755 1.028) 2.940 2.254 ( 0.000 7.102 11.435) 13.461 2.851 ( -0.000 -2.205 2.516) 3.345 2.994 ( 0.000 6.321 4.767) 7.918 3.302 ( 0.000 8.836 5.620) 10.472 4.122 ( -0.000 -9.655 -12.613) 15.884 4.200 ( -0.000 -4.143 -11.359) 12.091 4.231 ( -0.000 -4.831 -9.153) 10.350 4.687 ( -0.000 -0.434 -10.031) 10.040 5.599 ( 0.000 -0.120 6.380) 6.381 5.684 ( 0.000 5.427 4.830) 7.265 6.015 ( -0.000 -2.811 2.225) 3.585 6.076 ( 0.000 1.287 4.114) 4.310 6.099 ( 0.000 1.580 3.255) 3.618 6.148 ( -0.000 -0.168 -0.433) 0.465 6.234 ( -0.000 -1.423 2.750) 3.096 6.235 ( 0.000 -0.123 2.862) 2.864 6.357 ( 0.000 0.347 2.430) 2.455 6.426 ( 0.000 3.624 2.787) 4.572 6.764 ( -0.000 -1.236 -4.292) 4.467 6.798 ( -0.000 -2.117 -3.173) 3.815 7.162 ( 0.000 3.181 8.547) 9.120 7.540 ( 0.000 0.810 2.765) 2.881 7.562 ( 0.000 2.033 4.565) 4.997 7.573 ( 0.000 3.297 5.405) 6.331 8.321 ( 0.000 1.086 3.072) 3.258 8.329 ( 0.000 1.708 3.246) 3.668 8.620 ( -0.000 -2.499 -5.617) 6.147 8.653 ( -0.000 -0.127 -5.734) 5.735 9.065 ( 0.000 1.374 9.878) 9.973 9.555 ( -0.000 -0.315 -1.576) 1.607 9.562 ( 0.000 1.566 -1.674) 2.292 10.016 ( -0.000 -2.079 -5.129) 5.534 ======================= Grid point 91 (23/29) ======================= q-point: ( 0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( 1.416 1.938 12.646) 12.872 1.204 ( 2.014 7.331 9.998) 12.560 1.395 ( 3.787 1.150 5.876) 7.085 1.428 ( -0.403 1.529 3.456) 3.800 1.579 ( 3.767 -1.552 5.209) 6.613 2.000 ( -2.938 -2.110 -3.236) 4.854 2.073 ( -0.812 -4.016 -3.356) 5.296 2.127 ( -0.598 -0.294 0.886) 1.109 2.253 ( -0.031 -0.671 0.839) 1.075 2.258 ( -0.595 -0.184 1.001) 1.179 2.696 ( -6.551 17.348 22.082) 28.836 2.823 ( 6.844 -0.256 5.142) 8.564 3.174 ( -9.803 2.949 4.543) 11.199 3.444 ( 1.462 7.525 2.959) 8.217 3.789 ( 10.036 -12.151 -13.431) 20.706 4.015 ( -1.605 -5.931 -11.695) 13.211 4.092 ( -0.180 -3.151 -5.805) 6.607 4.586 ( -3.541 -0.378 -10.107) 10.716 5.707 ( -2.388 3.026 7.013) 8.003 5.805 ( 0.763 7.362 4.727) 8.782 5.977 ( 1.519 -5.175 -0.189) 5.396 6.072 ( 3.993 -2.881 -0.766) 4.983 6.142 ( 2.083 0.640 4.820) 5.289 6.168 ( -1.088 1.343 1.596) 2.352 6.215 ( 2.587 -0.686 1.363) 3.004 6.291 ( -1.658 0.386 2.773) 3.254 6.416 ( -3.469 0.533 2.725) 4.443 6.492 ( -0.112 2.762 1.884) 3.345 6.698 ( -0.127 -1.285 -4.332) 4.520 6.729 ( 0.378 -2.418 -3.558) 4.319 7.282 ( 0.774 2.193 6.946) 7.325 7.567 ( -0.367 0.216 0.706) 0.825 7.640 ( -0.516 1.570 4.244) 4.555 7.675 ( 0.373 3.399 5.062) 6.108 8.368 ( -0.675 0.982 2.361) 2.644 8.385 ( -0.460 1.548 2.464) 2.946 8.531 ( -0.770 -2.527 -5.031) 5.683 8.578 ( 0.752 -0.587 -5.659) 5.739 9.199 ( -0.380 1.636 10.091) 10.229 9.458 ( 7.952 -0.928 -1.301) 8.111 9.648 ( -8.013 2.816 -0.617) 8.516 9.913 ( 0.438 -3.232 -7.064) 7.780 ======================= Grid point 92 (24/29) ======================= q-point: (-0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( 6.227 0.000 6.227) 8.807 1.294 ( 5.768 -0.000 5.768) 8.157 1.419 ( 7.590 -0.000 7.590) 10.734 1.492 ( 1.292 -0.000 1.292) 1.827 1.531 ( 5.405 0.000 5.405) 7.644 1.996 ( -3.931 0.000 -3.931) 5.559 2.035 ( -3.485 0.000 -3.485) 4.929 2.130 ( 0.337 0.000 0.337) 0.477 2.249 ( -0.321 0.000 -0.321) 0.454 2.267 ( -0.621 -0.000 -0.621) 0.878 2.805 ( 7.214 0.000 7.214) 10.202 3.088 ( 0.895 -0.000 0.895) 1.266 3.343 ( -1.050 0.000 -1.050) 1.484 3.403 ( 0.447 0.000 0.447) 0.632 3.505 ( 4.142 0.000 4.142) 5.857 3.905 ( -7.633 0.000 -7.633) 10.795 4.044 ( -1.355 0.000 -1.355) 1.916 4.544 ( -8.023 0.000 -8.023) 11.346 5.854 ( 1.891 -0.000 1.891) 2.674 5.863 ( 0.945 0.000 0.945) 1.337 5.912 ( 2.342 -0.000 2.342) 3.312 5.981 ( 2.174 0.000 2.174) 3.075 6.163 ( 4.978 0.000 4.978) 7.040 6.196 ( 0.558 -0.000 0.558) 0.790 6.202 ( 0.023 0.000 0.023) 0.032 6.322 ( 0.721 -0.000 0.721) 1.020 6.469 ( -0.571 -0.000 -0.571) 0.808 6.519 ( 0.405 0.000 0.405) 0.572 6.666 ( -2.256 -0.000 -2.256) 3.191 6.679 ( -1.712 0.000 -1.712) 2.421 7.332 ( 3.872 0.000 3.872) 5.475 7.573 ( -0.540 0.000 -0.540) 0.764 7.680 ( 1.730 0.000 1.730) 2.447 7.725 ( 2.719 0.000 2.719) 3.845 8.403 ( 0.225 -0.000 0.225) 0.318 8.406 ( 0.432 0.000 0.432) 0.611 8.496 ( -2.554 0.000 -2.554) 3.612 8.521 ( -2.047 0.000 -2.047) 2.895 9.330 ( 4.703 0.000 4.703) 6.652 9.337 ( 3.781 -0.000 3.781) 5.347 9.764 ( -3.254 -0.000 -3.254) 4.602 9.795 ( -4.706 0.000 -4.706) 6.655 ======================= Grid point 100 (25/29) ======================= q-point: ( 0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( 0.000 6.644 6.994) 9.647 1.205 ( 0.000 5.661 11.009) 12.379 1.422 ( -0.000 -1.492 2.188) 2.648 1.490 ( 0.000 2.573 4.049) 4.797 1.721 ( 0.000 -3.757 9.305) 10.035 2.019 ( -0.000 -4.366 2.710) 5.138 2.090 ( -0.000 -7.464 -5.822) 9.466 2.157 ( -0.000 -3.774 1.678) 4.131 2.263 ( -0.000 -0.360 -0.051) 0.363 2.276 ( -0.000 -1.558 0.044) 1.559 2.733 ( 0.000 13.289 21.600) 25.361 2.969 ( 0.000 -2.875 7.279) 7.827 3.128 ( 0.000 3.593 7.428) 8.251 3.369 ( 0.000 10.024 0.349) 10.030 3.825 ( -0.000 -9.280 -12.540) 15.600 3.910 ( -0.000 -3.453 -13.498) 13.933 4.065 ( -0.000 -1.666 -3.692) 4.050 4.413 ( -0.000 2.366 -13.697) 13.900 5.726 ( 0.000 3.098 4.221) 5.236 5.765 ( 0.000 6.276 2.207) 6.653 6.069 ( -0.000 -5.737 1.951) 6.060 6.112 ( -0.000 -2.879 -0.574) 2.936 6.174 ( 0.000 -0.476 3.692) 3.722 6.213 ( 0.000 1.087 5.251) 5.363 6.278 ( -0.000 -2.407 0.753) 2.522 6.300 ( 0.000 -0.212 2.304) 2.314 6.440 ( 0.000 -0.236 4.803) 4.809 6.487 ( 0.000 2.606 2.827) 3.845 6.655 ( -0.000 -0.913 -5.117) 5.198 6.706 ( -0.000 -1.505 -4.907) 5.133 7.358 ( 0.000 0.661 8.194) 8.221 7.571 ( -0.000 -0.599 -0.439) 0.743 7.677 ( 0.000 1.027 5.143) 5.244 7.698 ( 0.000 2.745 5.003) 5.706 8.386 ( 0.000 0.286 2.401) 2.418 8.396 ( 0.000 0.994 2.325) 2.528 8.487 ( -0.000 -1.291 -5.369) 5.522 8.511 ( -0.000 0.543 -6.132) 6.156 9.323 ( 0.000 -0.479 12.523) 12.532 9.522 ( 0.000 0.844 -1.117) 1.401 9.526 ( 0.000 2.214 -1.320) 2.578 9.855 ( -0.000 -2.083 -9.177) 9.410 ======================= Grid point 101 (26/29) ======================= q-point: ( 0.62 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( 7.540 5.201 4.272) 10.106 1.410 ( 1.385 -3.351 4.502) 5.781 1.453 ( -6.447 6.551 3.855) 9.967 1.547 ( 1.201 1.093 2.375) 2.877 1.717 ( 7.893 -5.005 6.174) 11.201 1.959 ( 4.193 -3.505 -3.288) 6.378 1.980 ( -4.169 -4.568 -1.328) 6.325 2.137 ( -1.474 -1.969 0.181) 2.466 2.242 ( 0.939 -0.426 -1.949) 2.205 2.256 ( -1.346 -1.401 -0.215) 1.954 2.986 ( 7.185 -0.260 8.144) 10.863 3.058 ( -1.431 7.887 6.407) 10.262 3.306 ( -9.238 1.671 7.052) 11.742 3.439 ( 1.254 0.150 -5.120) 5.274 3.579 ( 6.553 -1.354 -0.489) 6.709 3.744 ( -2.753 -3.134 -11.182) 11.934 4.044 ( 1.962 -0.208 1.805) 2.675 4.332 ( -7.606 2.336 -10.320) 13.031 5.826 ( -0.390 6.053 2.688) 6.634 5.880 ( -2.561 7.209 1.969) 7.900 5.971 ( 5.511 -6.235 -0.304) 8.327 6.063 ( -0.864 -7.417 -0.016) 7.468 6.201 ( 0.505 0.228 1.746) 1.832 6.232 ( 1.562 -1.993 -0.015) 2.532 6.264 ( 2.872 0.385 4.173) 5.081 6.328 ( -0.706 -0.217 0.157) 0.755 6.486 ( 1.163 -0.444 2.364) 2.672 6.533 ( 0.462 0.686 2.731) 2.853 6.606 ( -2.312 0.119 -3.232) 3.976 6.638 ( -0.563 -0.642 -4.211) 4.297 7.425 ( 2.733 -0.526 5.045) 5.762 7.552 ( -1.105 -0.285 -1.912) 2.227 7.725 ( 1.780 0.367 2.541) 3.124 7.768 ( -0.167 0.945 2.526) 2.702 8.407 ( 0.008 0.057 0.674) 0.677 8.416 ( 0.631 0.170 0.226) 0.691 8.446 ( -0.995 0.149 -2.325) 2.534 8.466 ( -1.995 0.526 -2.535) 3.268 9.436 ( 7.597 -0.141 0.410) 7.610 9.453 ( 0.977 -0.999 10.975) 11.063 9.636 ( -8.595 4.007 -0.350) 9.489 9.712 ( 0.339 -2.627 -10.567) 10.894 ======================= Grid point 102 (27/29) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( 11.809 2.582 -0.000) 12.088 1.358 ( 2.619 -5.737 0.000) 6.306 1.501 ( 0.922 -7.634 0.000) 7.690 1.528 ( 6.468 -0.535 -0.000) 6.490 1.657 ( 6.243 1.290 -0.000) 6.375 1.892 ( -0.145 4.888 -0.000) 4.890 2.004 ( -4.787 -0.446 0.000) 4.808 2.134 ( -0.295 -1.175 0.000) 1.212 2.232 ( 0.070 1.989 -0.000) 1.990 2.259 ( -0.783 -0.376 0.000) 0.868 2.957 ( 7.771 -1.256 -0.000) 7.872 3.037 ( 10.360 -8.631 -0.000) 13.484 3.187 ( 7.802 -5.471 -0.000) 9.529 3.541 ( -5.849 -0.654 0.000) 5.885 3.613 ( -3.489 4.381 -0.000) 5.601 3.779 ( -11.415 8.569 0.000) 14.273 4.031 ( 0.244 0.738 -0.000) 0.777 4.421 ( -11.499 2.189 0.000) 11.706 5.826 ( 7.057 -5.587 -0.000) 9.000 5.917 ( -0.024 6.799 -0.000) 6.799 5.939 ( 2.474 -6.970 0.000) 7.396 6.026 ( -3.871 3.353 0.000) 5.121 6.193 ( 1.450 -2.027 0.000) 2.492 6.205 ( 2.840 1.460 -0.000) 3.194 6.256 ( 2.502 -0.640 -0.000) 2.582 6.309 ( 1.734 -0.890 -0.000) 1.949 6.445 ( 4.018 -0.853 -0.000) 4.108 6.536 ( 1.463 -1.709 0.000) 2.250 6.630 ( -4.328 1.197 0.000) 4.491 6.661 ( -3.514 2.379 0.000) 4.244 7.385 ( 5.720 -1.881 -0.000) 6.021 7.560 ( -1.223 0.337 0.000) 1.269 7.700 ( 3.761 -0.934 -0.000) 3.875 7.761 ( 2.744 -2.272 -0.000) 3.563 8.395 ( 1.555 -0.438 -0.000) 1.616 8.418 ( 1.173 -0.775 -0.000) 1.406 8.450 ( -3.132 1.850 0.000) 3.638 8.511 ( -5.012 0.819 0.000) 5.079 9.325 ( 9.704 -1.048 -0.000) 9.760 9.549 ( 0.345 -1.504 0.000) 1.543 9.576 ( -0.609 -1.958 0.000) 2.050 9.782 ( -8.564 4.371 0.000) 9.615 ======================= Grid point 109 (28/29) ======================= q-point: (-0.38 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( 0.000 6.452 -1.173) 6.557 1.305 ( 0.000 6.452 1.173) 6.557 1.493 ( 0.000 1.721 -3.201) 3.634 1.493 ( 0.000 1.721 3.201) 3.634 1.926 ( -0.000 -6.113 -8.114) 10.159 1.926 ( -0.000 -6.113 8.114) 10.159 2.130 ( -0.000 -6.409 -4.226) 7.677 2.130 ( -0.000 -6.409 4.226) 7.677 2.256 ( -0.000 -1.452 -0.104) 1.456 2.256 ( -0.000 -1.452 0.104) 1.456 3.049 ( 0.000 3.982 -4.341) 5.891 3.049 ( 0.000 3.982 4.341) 5.891 3.307 ( 0.000 4.432 -6.434) 7.813 3.307 ( 0.000 4.432 6.434) 7.813 3.679 ( -0.000 -4.184 -3.085) 5.198 3.679 ( -0.000 -4.184 3.085) 5.198 4.129 ( -0.000 1.819 -9.107) 9.287 4.129 ( 0.000 1.819 9.107) 9.287 5.782 ( 0.000 5.751 -0.593) 5.782 5.782 ( 0.000 5.751 0.593) 5.782 6.097 ( -0.000 -5.026 -0.353) 5.039 6.097 ( -0.000 -5.026 0.353) 5.039 6.253 ( -0.000 -2.519 -2.556) 3.588 6.253 ( -0.000 -2.519 2.556) 3.588 6.307 ( 0.000 0.859 -1.974) 2.152 6.307 ( 0.000 0.859 1.974) 2.152 6.544 ( -0.000 -0.373 -4.390) 4.406 6.544 ( 0.000 -0.373 4.390) 4.406 6.583 ( -0.000 -0.228 -5.628) 5.632 6.583 ( 0.000 -0.228 5.628) 5.632 7.510 ( -0.000 -0.781 -4.865) 4.928 7.510 ( 0.000 -0.781 4.865) 4.928 7.755 ( 0.000 1.196 -0.572) 1.326 7.755 ( 0.000 1.196 0.572) 1.326 8.416 ( -0.000 0.437 -0.940) 1.037 8.416 ( 0.000 0.437 0.940) 1.037 8.426 ( 0.000 0.115 -0.000) 0.115 8.426 ( 0.000 0.115 0.000) 0.115 9.508 ( 0.000 1.873 -0.018) 1.873 9.508 ( 0.000 1.873 0.018) 1.873 9.610 ( -0.000 -1.602 -12.134) 12.239 9.610 ( 0.000 -1.602 12.134) 12.239 ======================= Grid point 180 (29/29) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.423 ( -0.000 0.000 -0.270) 0.270 1.423 ( 0.000 -0.000 0.270) 0.270 1.500 ( -0.000 0.000 -4.626) 4.626 1.500 ( 0.000 -0.000 4.626) 4.626 1.831 ( -0.000 -0.000 -7.427) 7.427 1.831 ( 0.000 -0.000 7.427) 7.427 2.042 ( -0.000 -0.000 -7.386) 7.386 2.042 ( 0.000 0.000 7.386) 7.386 2.236 ( -0.000 -0.000 -0.373) 0.373 2.236 ( 0.000 -0.000 0.373) 0.373 3.114 ( -0.000 -0.000 -2.634) 2.634 3.114 ( 0.000 0.000 2.634) 2.634 3.356 ( -0.000 0.000 -5.602) 5.602 3.356 ( 0.000 -0.000 5.602) 5.602 3.621 ( -0.000 -0.000 -1.719) 1.719 3.621 ( 0.000 -0.000 1.719) 1.719 4.153 ( -0.000 -0.000 -9.853) 9.853 4.153 ( 0.000 0.000 9.853) 9.853 5.943 ( -0.000 0.000 -1.722) 1.722 5.943 ( 0.000 0.000 1.722) 1.722 5.946 ( -0.000 -0.000 -3.242) 3.242 5.946 ( 0.000 -0.000 3.242) 3.242 6.218 ( -0.000 -0.000 -0.678) 0.678 6.218 ( 0.000 -0.000 0.678) 0.678 6.318 ( -0.000 -0.000 -1.362) 1.362 6.318 ( 0.000 -0.000 1.362) 1.362 6.538 ( -0.000 0.000 -3.698) 3.698 6.538 ( 0.000 -0.000 3.698) 3.698 6.581 ( -0.000 -0.000 -2.888) 2.888 6.581 ( 0.000 -0.000 2.888) 2.888 7.500 ( -0.000 -0.000 -3.881) 3.881 7.500 ( 0.000 -0.000 3.881) 3.881 7.771 ( -0.000 -0.000 -1.767) 1.767 7.771 ( 0.000 -0.000 1.767) 1.767 8.424 ( -0.000 -0.000 -1.713) 1.713 8.424 ( 0.000 -0.000 1.713) 1.713 8.427 ( -0.000 0.000 -0.506) 0.506 8.427 ( 0.000 0.000 0.506) 0.506 9.552 ( -0.000 0.000 -5.542) 5.542 9.552 ( 0.000 0.000 5.542) 5.542 9.570 ( -0.000 -0.000 -5.188) 5.188 9.570 ( 0.000 -0.000 5.188) 5.188 =================== 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 3/21504 10.0 431.523 431.523 431.523 -0.000 0.000 0.000 3/21504 20.0 129.630 129.630 129.630 -0.000 -0.000 0.000 3/21504 30.0 66.718 66.718 66.718 -0.000 0.000 0.000 3/21504 40.0 42.945 42.945 42.945 -0.000 0.000 0.000 3/21504 50.0 30.938 30.938 30.938 -0.000 0.000 0.000 3/21504 60.0 23.827 23.827 23.827 -0.000 0.000 0.000 3/21504 70.0 19.201 19.201 19.201 -0.000 0.000 0.000 3/21504 80.0 15.999 15.999 15.999 -0.000 0.000 0.000 3/21504 90.0 13.676 13.676 13.676 -0.000 0.000 0.000 3/21504 100.0 11.927 11.927 11.927 -0.000 0.000 0.000 3/21504 110.0 10.570 10.570 10.570 -0.000 0.000 0.000 3/21504 120.0 9.491 9.491 9.491 -0.000 0.000 0.000 3/21504 130.0 8.613 8.613 8.613 -0.000 0.000 0.000 3/21504 140.0 7.886 7.886 7.886 -0.000 0.000 0.000 3/21504 150.0 7.274 7.274 7.274 -0.000 0.000 0.000 3/21504 160.0 6.752 6.752 6.752 -0.000 0.000 0.000 3/21504 170.0 6.302 6.302 6.302 -0.000 0.000 0.000 3/21504 180.0 5.910 5.910 5.910 -0.000 0.000 0.000 3/21504 190.0 5.565 5.565 5.565 -0.000 0.000 0.000 3/21504 200.0 5.259 5.259 5.259 -0.000 0.000 0.000 3/21504 210.0 4.986 4.986 4.986 -0.000 0.000 0.000 3/21504 220.0 4.740 4.740 4.740 -0.000 0.000 0.000 3/21504 230.0 4.519 4.519 4.519 -0.000 0.000 0.000 3/21504 240.0 4.317 4.317 4.317 -0.000 0.000 0.000 3/21504 250.0 4.133 4.133 4.133 -0.000 0.000 0.000 3/21504 260.0 3.965 3.965 3.965 -0.000 0.000 0.000 3/21504 270.0 3.810 3.810 3.810 -0.000 0.000 0.000 3/21504 280.0 3.666 3.666 3.666 -0.000 0.000 0.000 3/21504 290.0 3.534 3.534 3.534 -0.000 0.000 0.000 3/21504 300.0 3.411 3.411 3.411 -0.000 0.000 0.000 3/21504 310.0 3.296 3.296 3.296 -0.000 0.000 0.000 3/21504 320.0 3.189 3.189 3.189 -0.000 0.000 0.000 3/21504 330.0 3.089 3.089 3.089 -0.000 0.000 0.000 3/21504 340.0 2.995 2.995 2.995 -0.000 0.000 0.000 3/21504 350.0 2.906 2.906 2.906 -0.000 0.000 0.000 3/21504 360.0 2.823 2.823 2.823 -0.000 0.000 0.000 3/21504 370.0 2.745 2.745 2.745 -0.000 0.000 0.000 3/21504 380.0 2.670 2.670 2.670 -0.000 0.000 0.000 3/21504 390.0 2.600 2.600 2.600 -0.000 0.000 0.000 3/21504 400.0 2.534 2.534 2.534 -0.000 0.000 0.000 3/21504 410.0 2.470 2.470 2.470 -0.000 0.000 0.000 3/21504 420.0 2.410 2.410 2.410 -0.000 0.000 0.000 3/21504 430.0 2.353 2.353 2.353 -0.000 0.000 0.000 3/21504 440.0 2.298 2.298 2.298 -0.000 0.000 0.000 3/21504 450.0 2.246 2.246 2.246 -0.000 0.000 0.000 3/21504 460.0 2.197 2.197 2.197 -0.000 0.000 0.000 3/21504 470.0 2.149 2.149 2.149 -0.000 0.000 0.000 3/21504 480.0 2.103 2.103 2.103 -0.000 0.000 0.000 3/21504 490.0 2.060 2.060 2.060 -0.000 0.000 0.000 3/21504 500.0 2.018 2.018 2.018 -0.000 0.000 0.000 3/21504 510.0 1.978 1.978 1.978 -0.000 0.000 0.000 3/21504 520.0 1.939 1.939 1.939 -0.000 0.000 0.000 3/21504 530.0 1.902 1.902 1.902 -0.000 0.000 0.000 3/21504 540.0 1.867 1.867 1.867 -0.000 0.000 0.000 3/21504 550.0 1.832 1.832 1.832 -0.000 0.000 0.000 3/21504 560.0 1.799 1.799 1.799 -0.000 0.000 0.000 3/21504 570.0 1.767 1.767 1.767 -0.000 0.000 0.000 3/21504 580.0 1.736 1.736 1.736 -0.000 0.000 0.000 3/21504 590.0 1.707 1.707 1.707 -0.000 0.000 0.000 3/21504 600.0 1.678 1.678 1.678 -0.000 0.000 0.000 3/21504 610.0 1.650 1.650 1.650 -0.000 0.000 0.000 3/21504 620.0 1.623 1.623 1.623 -0.000 0.000 0.000 3/21504 630.0 1.597 1.597 1.597 -0.000 0.000 0.000 3/21504 640.0 1.572 1.572 1.572 -0.000 0.000 0.000 3/21504 650.0 1.548 1.548 1.548 -0.000 0.000 0.000 3/21504 660.0 1.524 1.524 1.524 -0.000 0.000 0.000 3/21504 670.0 1.501 1.501 1.501 -0.000 0.000 0.000 3/21504 680.0 1.479 1.479 1.479 -0.000 0.000 0.000 3/21504 690.0 1.457 1.457 1.457 -0.000 0.000 0.000 3/21504 700.0 1.436 1.436 1.436 -0.000 0.000 0.000 3/21504 710.0 1.416 1.416 1.416 -0.000 0.000 0.000 3/21504 720.0 1.396 1.396 1.396 -0.000 0.000 0.000 3/21504 730.0 1.377 1.377 1.377 -0.000 0.000 0.000 3/21504 740.0 1.358 1.358 1.358 -0.000 0.000 0.000 3/21504 750.0 1.340 1.340 1.340 -0.000 0.000 0.000 3/21504 760.0 1.322 1.322 1.322 -0.000 0.000 0.000 3/21504 770.0 1.305 1.305 1.305 -0.000 0.000 0.000 3/21504 780.0 1.288 1.288 1.288 -0.000 0.000 0.000 3/21504 790.0 1.272 1.272 1.272 -0.000 0.000 0.000 3/21504 800.0 1.256 1.256 1.256 -0.000 0.000 0.000 3/21504 810.0 1.240 1.240 1.240 -0.000 0.000 0.000 3/21504 820.0 1.225 1.225 1.225 -0.000 0.000 0.000 3/21504 830.0 1.210 1.210 1.210 -0.000 0.000 0.000 3/21504 840.0 1.196 1.196 1.196 -0.000 0.000 0.000 3/21504 850.0 1.182 1.182 1.182 -0.000 0.000 0.000 3/21504 860.0 1.168 1.168 1.168 -0.000 0.000 0.000 3/21504 870.0 1.154 1.154 1.154 -0.000 0.000 0.000 3/21504 880.0 1.141 1.141 1.141 -0.000 0.000 0.000 3/21504 890.0 1.128 1.128 1.128 -0.000 0.000 0.000 3/21504 900.0 1.116 1.116 1.116 -0.000 0.000 0.000 3/21504 910.0 1.103 1.103 1.103 -0.000 0.000 0.000 3/21504 920.0 1.091 1.091 1.091 -0.000 0.000 0.000 3/21504 930.0 1.080 1.080 1.080 -0.000 0.000 0.000 3/21504 940.0 1.068 1.068 1.068 -0.000 0.000 0.000 3/21504 950.0 1.057 1.057 1.057 -0.000 0.000 0.000 3/21504 960.0 1.046 1.046 1.046 -0.000 0.000 0.000 3/21504 970.0 1.035 1.035 1.035 -0.000 0.000 0.000 3/21504 980.0 1.024 1.024 1.024 -0.000 0.000 0.000 3/21504 990.0 1.014 1.014 1.014 -0.000 0.000 0.000 3/21504 1000.0 1.004 1.004 1.004 -0.000 0.000 0.000 3/21504 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:06:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|