----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 20:49:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.787409265000000 4.787409265000000 b 4.787409265000000 0.000000000000000 4.787409265000000 c 4.787409265000000 4.787409265000000 0.000000000000000 Atomic positions (fractional): *1 O 0.42630837228762 0.85789720923746 0.85789720923746 15.999 2 O 0.14210279076254 0.14210279076254 0.14210279076254 15.999 3 O 0.14210279076254 0.57369162771238 0.14210279076254 15.999 4 O 0.14210279076254 0.14210279076254 0.57369162771238 15.999 5 O 0.85789720923746 0.42630837228762 0.85789720923746 15.999 6 O 0.85789720923746 0.85789720923746 0.42630837228762 15.999 7 O 0.57369162771238 0.14210279076254 0.14210279076254 15.999 8 O 0.85789720923746 0.85789720923746 0.85789720923746 15.999 *9 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 10 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 11 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 12 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 13 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 14 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 *15 Tl 0.50000000000000 0.50000000000000 0.50000000000000 204.383 *16 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.574818530000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.574818530000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.574818530000000 Atomic positions (fractional): *1 O 0.35789720923746 0.14210279076254 0.64210279076254 15.999 > 1 2 O 0.14210279076254 0.64210279076254 0.64210279076254 15.999 > 2 3 O 0.35789720923746 0.64210279076254 0.85789720923746 15.999 > 3 4 O 0.35789720923746 0.85789720923746 0.64210279076254 15.999 > 4 5 O 0.14210279076254 0.35789720923746 0.64210279076254 15.999 > 5 6 O 0.14210279076254 0.14210279076254 0.85789720923746 15.999 > 6 7 O 0.14210279076254 0.85789720923746 0.85789720923746 15.999 > 7 8 O 0.35789720923746 0.35789720923746 0.85789720923746 15.999 > 8 9 O 0.35789720923746 0.64210279076254 0.14210279076254 15.999 > 1 10 O 0.14210279076254 0.14210279076254 0.14210279076254 15.999 > 2 11 O 0.35789720923746 0.14210279076254 0.35789720923746 15.999 > 3 12 O 0.35789720923746 0.35789720923746 0.14210279076254 15.999 > 4 13 O 0.14210279076254 0.85789720923746 0.14210279076254 15.999 > 5 14 O 0.14210279076254 0.64210279076254 0.35789720923746 15.999 > 6 15 O 0.14210279076254 0.35789720923746 0.35789720923746 15.999 > 7 16 O 0.35789720923746 0.85789720923746 0.35789720923746 15.999 > 8 17 O 0.85789720923746 0.14210279076254 0.14210279076254 15.999 > 1 18 O 0.64210279076254 0.64210279076254 0.14210279076254 15.999 > 2 19 O 0.85789720923746 0.64210279076254 0.35789720923746 15.999 > 3 20 O 0.85789720923746 0.85789720923746 0.14210279076254 15.999 > 4 21 O 0.64210279076254 0.35789720923746 0.14210279076254 15.999 > 5 22 O 0.64210279076254 0.14210279076254 0.35789720923746 15.999 > 6 23 O 0.64210279076254 0.85789720923746 0.35789720923746 15.999 > 7 24 O 0.85789720923746 0.35789720923746 0.35789720923746 15.999 > 8 25 O 0.85789720923746 0.64210279076254 0.64210279076254 15.999 > 1 26 O 0.64210279076254 0.14210279076254 0.64210279076254 15.999 > 2 27 O 0.85789720923746 0.14210279076254 0.85789720923746 15.999 > 3 28 O 0.85789720923746 0.35789720923746 0.64210279076254 15.999 > 4 29 O 0.64210279076254 0.85789720923746 0.64210279076254 15.999 > 5 30 O 0.64210279076254 0.64210279076254 0.85789720923746 15.999 > 6 31 O 0.64210279076254 0.35789720923746 0.85789720923746 15.999 > 7 32 O 0.85789720923746 0.85789720923746 0.85789720923746 15.999 > 8 *33 Pd 0.00000000000000 0.75000000000000 0.75000000000000 106.420 > 9 34 Pd 0.25000000000000 0.75000000000000 0.00000000000000 106.420 > 10 35 Pd 0.75000000000000 0.00000000000000 0.75000000000000 106.420 > 11 36 Pd 0.00000000000000 0.25000000000000 0.75000000000000 106.420 > 12 37 Pd 0.25000000000000 0.00000000000000 0.75000000000000 106.420 > 13 38 Pd 0.25000000000000 0.25000000000000 0.00000000000000 106.420 > 14 39 Pd 0.00000000000000 0.25000000000000 0.25000000000000 106.420 > 9 40 Pd 0.25000000000000 0.25000000000000 0.50000000000000 106.420 > 10 41 Pd 0.75000000000000 0.50000000000000 0.25000000000000 106.420 > 11 42 Pd 0.00000000000000 0.75000000000000 0.25000000000000 106.420 > 12 43 Pd 0.25000000000000 0.50000000000000 0.25000000000000 106.420 > 13 44 Pd 0.25000000000000 0.75000000000000 0.50000000000000 106.420 > 14 45 Pd 0.50000000000000 0.75000000000000 0.25000000000000 106.420 > 9 46 Pd 0.75000000000000 0.75000000000000 0.50000000000000 106.420 > 10 47 Pd 0.25000000000000 0.00000000000000 0.25000000000000 106.420 > 11 48 Pd 0.50000000000000 0.25000000000000 0.25000000000000 106.420 > 12 49 Pd 0.75000000000000 0.00000000000000 0.25000000000000 106.420 > 13 50 Pd 0.75000000000000 0.25000000000000 0.50000000000000 106.420 > 14 51 Pd 0.50000000000000 0.25000000000000 0.75000000000000 106.420 > 9 52 Pd 0.75000000000000 0.25000000000000 0.00000000000000 106.420 > 10 53 Pd 0.25000000000000 0.50000000000000 0.75000000000000 106.420 > 11 54 Pd 0.50000000000000 0.75000000000000 0.75000000000000 106.420 > 12 55 Pd 0.75000000000000 0.50000000000000 0.75000000000000 106.420 > 13 56 Pd 0.75000000000000 0.75000000000000 0.00000000000000 106.420 > 14 *57 Tl 0.50000000000000 0.00000000000000 0.00000000000000 204.383 > 15 *58 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 16 59 Tl 0.50000000000000 0.50000000000000 0.50000000000000 204.383 > 15 60 Tl 0.00000000000000 0.50000000000000 0.50000000000000 204.383 > 16 61 Tl 0.00000000000000 0.00000000000000 0.50000000000000 204.383 > 15 62 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 > 16 63 Tl 0.00000000000000 0.50000000000000 0.00000000000000 204.383 > 15 64 Tl 0.50000000000000 0.50000000000000 0.00000000000000 204.383 > 16 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.574818530000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.574818530000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.574818530000000 Atomic positions (fractional): *1 O 0.35789720923746 0.14210279076254 0.64210279076254 15.999 > 1 2 O 0.14210279076254 0.64210279076254 0.64210279076254 15.999 > 2 3 O 0.35789720923746 0.64210279076254 0.85789720923746 15.999 > 3 4 O 0.35789720923746 0.85789720923746 0.64210279076254 15.999 > 4 5 O 0.14210279076254 0.35789720923746 0.64210279076254 15.999 > 5 6 O 0.14210279076254 0.14210279076254 0.85789720923746 15.999 > 6 7 O 0.14210279076254 0.85789720923746 0.85789720923746 15.999 > 7 8 O 0.35789720923746 0.35789720923746 0.85789720923746 15.999 > 8 9 O 0.35789720923746 0.64210279076254 0.14210279076254 15.999 > 1 10 O 0.14210279076254 0.14210279076254 0.14210279076254 15.999 > 2 11 O 0.35789720923746 0.14210279076254 0.35789720923746 15.999 > 3 12 O 0.35789720923746 0.35789720923746 0.14210279076254 15.999 > 4 13 O 0.14210279076254 0.85789720923746 0.14210279076254 15.999 > 5 14 O 0.14210279076254 0.64210279076254 0.35789720923746 15.999 > 6 15 O 0.14210279076254 0.35789720923746 0.35789720923746 15.999 > 7 16 O 0.35789720923746 0.85789720923746 0.35789720923746 15.999 > 8 17 O 0.85789720923746 0.14210279076254 0.14210279076254 15.999 > 1 18 O 0.64210279076254 0.64210279076254 0.14210279076254 15.999 > 2 19 O 0.85789720923746 0.64210279076254 0.35789720923746 15.999 > 3 20 O 0.85789720923746 0.85789720923746 0.14210279076254 15.999 > 4 21 O 0.64210279076254 0.35789720923746 0.14210279076254 15.999 > 5 22 O 0.64210279076254 0.14210279076254 0.35789720923746 15.999 > 6 23 O 0.64210279076254 0.85789720923746 0.35789720923746 15.999 > 7 24 O 0.85789720923746 0.35789720923746 0.35789720923746 15.999 > 8 25 O 0.85789720923746 0.64210279076254 0.64210279076254 15.999 > 1 26 O 0.64210279076254 0.14210279076254 0.64210279076254 15.999 > 2 27 O 0.85789720923746 0.14210279076254 0.85789720923746 15.999 > 3 28 O 0.85789720923746 0.35789720923746 0.64210279076254 15.999 > 4 29 O 0.64210279076254 0.85789720923746 0.64210279076254 15.999 > 5 30 O 0.64210279076254 0.64210279076254 0.85789720923746 15.999 > 6 31 O 0.64210279076254 0.35789720923746 0.85789720923746 15.999 > 7 32 O 0.85789720923746 0.85789720923746 0.85789720923746 15.999 > 8 *33 Pd 0.00000000000000 0.75000000000000 0.75000000000000 106.420 > 9 34 Pd 0.25000000000000 0.75000000000000 0.00000000000000 106.420 > 10 35 Pd 0.75000000000000 0.00000000000000 0.75000000000000 106.420 > 11 36 Pd 0.00000000000000 0.25000000000000 0.75000000000000 106.420 > 12 37 Pd 0.25000000000000 0.00000000000000 0.75000000000000 106.420 > 13 38 Pd 0.25000000000000 0.25000000000000 0.00000000000000 106.420 > 14 39 Pd 0.00000000000000 0.25000000000000 0.25000000000000 106.420 > 9 40 Pd 0.25000000000000 0.25000000000000 0.50000000000000 106.420 > 10 41 Pd 0.75000000000000 0.50000000000000 0.25000000000000 106.420 > 11 42 Pd 0.00000000000000 0.75000000000000 0.25000000000000 106.420 > 12 43 Pd 0.25000000000000 0.50000000000000 0.25000000000000 106.420 > 13 44 Pd 0.25000000000000 0.75000000000000 0.50000000000000 106.420 > 14 45 Pd 0.50000000000000 0.75000000000000 0.25000000000000 106.420 > 9 46 Pd 0.75000000000000 0.75000000000000 0.50000000000000 106.420 > 10 47 Pd 0.25000000000000 0.00000000000000 0.25000000000000 106.420 > 11 48 Pd 0.50000000000000 0.25000000000000 0.25000000000000 106.420 > 12 49 Pd 0.75000000000000 0.00000000000000 0.25000000000000 106.420 > 13 50 Pd 0.75000000000000 0.25000000000000 0.50000000000000 106.420 > 14 51 Pd 0.50000000000000 0.25000000000000 0.75000000000000 106.420 > 9 52 Pd 0.75000000000000 0.25000000000000 0.00000000000000 106.420 > 10 53 Pd 0.25000000000000 0.50000000000000 0.75000000000000 106.420 > 11 54 Pd 0.50000000000000 0.75000000000000 0.75000000000000 106.420 > 12 55 Pd 0.75000000000000 0.50000000000000 0.75000000000000 106.420 > 13 56 Pd 0.75000000000000 0.75000000000000 0.00000000000000 106.420 > 14 *57 Tl 0.50000000000000 0.00000000000000 0.00000000000000 204.383 > 15 *58 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 16 59 Tl 0.50000000000000 0.50000000000000 0.50000000000000 204.383 > 15 60 Tl 0.00000000000000 0.50000000000000 0.50000000000000 204.383 > 16 61 Tl 0.00000000000000 0.00000000000000 0.50000000000000 204.383 > 15 62 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 > 16 63 Tl 0.00000000000000 0.50000000000000 0.00000000000000 204.383 > 15 64 Tl 0.50000000000000 0.50000000000000 0.00000000000000 204.383 > 16 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.6910830 0.0000000 0.0000000 0.0000000 12.6910830 0.0000000 0.0000000 0.0000000 12.6910830 -------------------------- Born effective charges -------------------------- 1 O -1.0904464 -0.3727647 -0.3727647 -0.3727647 -1.0904464 0.3727647 -0.3727647 0.3727647 -1.0904464 2 O -1.0904464 0.3727647 0.3727647 0.3727647 -1.0904464 0.3727647 0.3727647 0.3727647 -1.0904464 3 O -1.0904464 -0.3727647 0.3727647 -0.3727647 -1.0904464 -0.3727647 0.3727647 -0.3727647 -1.0904464 4 O -1.0904464 0.3727647 -0.3727647 0.3727647 -1.0904464 -0.3727647 -0.3727647 -0.3727647 -1.0904464 5 O -1.0904464 -0.3727647 0.3727647 -0.3727647 -1.0904464 -0.3727647 0.3727647 -0.3727647 -1.0904464 6 O -1.0904464 0.3727647 -0.3727647 0.3727647 -1.0904464 -0.3727647 -0.3727647 -0.3727647 -1.0904464 7 O -1.0904464 -0.3727647 -0.3727647 -0.3727647 -1.0904464 0.3727647 -0.3727647 0.3727647 -1.0904464 8 O -1.0904464 0.3727647 0.3727647 0.3727647 -1.0904464 0.3727647 0.3727647 0.3727647 -1.0904464 9 Pd 1.8060043 0.0000000 0.0000000 0.0000000 -0.1920162 2.0295787 0.0000000 2.0295787 -0.1920162 10 Pd -0.1920162 -2.0295787 0.0000000 -2.0295787 -0.1920162 0.0000000 0.0000000 0.0000000 1.8060043 11 Pd -0.1920162 0.0000000 2.0295787 0.0000000 1.8060043 0.0000000 2.0295787 0.0000000 -0.1920162 12 Pd 1.8060043 0.0000000 0.0000000 0.0000000 -0.1920162 -2.0295787 0.0000000 -2.0295787 -0.1920162 13 Pd -0.1920162 0.0000000 -2.0295787 0.0000000 1.8060043 0.0000000 -2.0295787 0.0000000 -0.1920162 14 Pd -0.1920162 2.0295787 0.0000000 2.0295787 -0.1920162 0.0000000 0.0000000 0.0000000 1.8060043 15 Tl 2.4489702 0.0000000 0.0000000 0.0000000 2.4489702 0.0000000 0.0000000 0.0000000 2.4489702 16 Tl 3.4306567 0.0000000 0.0000000 0.0000000 3.4306567 0.0000000 0.0000000 0.0000000 3.4306567 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 192/192 Permutation basis: 5988/5988 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 143 Number of blocks in projector: 143 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: 75 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 68 Use standard eigh solver. Tree of FC basis block matrices: - (143, 136), data: False |-- (68, 66), data: True |-- (75, 70), data: True ----- Solver_atoms: 1 -- 64 / 64 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.115 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.155 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 192/192 Permutation basis: 5988/5988 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 143 Number of blocks in projector: 143 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: 75 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 68 Use standard eigh solver. Tree of FC basis block matrices: - (143, 136), data: False |-- (68, 66), data: True |-- (75, 70), 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 20:49:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:49:52]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.787409265000000 4.787409265000000 b 4.787409265000000 0.000000000000000 4.787409265000000 c 4.787409265000000 4.787409265000000 0.000000000000000 Atomic positions (fractional): 1 O 0.42630837228762 0.85789720923746 0.85789720923746 15.999 2 O 0.14210279076254 0.14210279076254 0.14210279076254 15.999 3 O 0.14210279076254 0.57369162771238 0.14210279076254 15.999 4 O 0.14210279076254 0.14210279076254 0.57369162771238 15.999 5 O 0.85789720923746 0.42630837228762 0.85789720923746 15.999 6 O 0.85789720923746 0.85789720923746 0.42630837228762 15.999 7 O 0.57369162771238 0.14210279076254 0.14210279076254 15.999 8 O 0.85789720923746 0.85789720923746 0.85789720923746 15.999 9 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 10 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 11 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 12 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 13 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 14 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 15 Tl 0.50000000000000 0.50000000000000 0.50000000000000 204.383 16 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.574818530000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.574818530000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.574818530000000 Atomic positions (fractional): 1 O 0.35789720923746 0.14210279076254 0.64210279076254 15.999 > 1 2 O 0.14210279076254 0.64210279076254 0.64210279076254 15.999 > 2 3 O 0.35789720923746 0.64210279076254 0.85789720923746 15.999 > 3 4 O 0.35789720923746 0.85789720923746 0.64210279076254 15.999 > 4 5 O 0.14210279076254 0.35789720923746 0.64210279076254 15.999 > 5 6 O 0.14210279076254 0.14210279076254 0.85789720923746 15.999 > 6 7 O 0.14210279076254 0.85789720923746 0.85789720923746 15.999 > 7 8 O 0.35789720923746 0.35789720923746 0.85789720923746 15.999 > 8 9 O 0.35789720923746 0.64210279076254 0.14210279076254 15.999 > 1 10 O 0.14210279076254 0.14210279076254 0.14210279076254 15.999 > 2 11 O 0.35789720923746 0.14210279076254 0.35789720923746 15.999 > 3 12 O 0.35789720923746 0.35789720923746 0.14210279076254 15.999 > 4 13 O 0.14210279076254 0.85789720923746 0.14210279076254 15.999 > 5 14 O 0.14210279076254 0.64210279076254 0.35789720923746 15.999 > 6 15 O 0.14210279076254 0.35789720923746 0.35789720923746 15.999 > 7 16 O 0.35789720923746 0.85789720923746 0.35789720923746 15.999 > 8 17 O 0.85789720923746 0.14210279076254 0.14210279076254 15.999 > 1 18 O 0.64210279076254 0.64210279076254 0.14210279076254 15.999 > 2 19 O 0.85789720923746 0.64210279076254 0.35789720923746 15.999 > 3 20 O 0.85789720923746 0.85789720923746 0.14210279076254 15.999 > 4 21 O 0.64210279076254 0.35789720923746 0.14210279076254 15.999 > 5 22 O 0.64210279076254 0.14210279076254 0.35789720923746 15.999 > 6 23 O 0.64210279076254 0.85789720923746 0.35789720923746 15.999 > 7 24 O 0.85789720923746 0.35789720923746 0.35789720923746 15.999 > 8 25 O 0.85789720923746 0.64210279076254 0.64210279076254 15.999 > 1 26 O 0.64210279076254 0.14210279076254 0.64210279076254 15.999 > 2 27 O 0.85789720923746 0.14210279076254 0.85789720923746 15.999 > 3 28 O 0.85789720923746 0.35789720923746 0.64210279076254 15.999 > 4 29 O 0.64210279076254 0.85789720923746 0.64210279076254 15.999 > 5 30 O 0.64210279076254 0.64210279076254 0.85789720923746 15.999 > 6 31 O 0.64210279076254 0.35789720923746 0.85789720923746 15.999 > 7 32 O 0.85789720923746 0.85789720923746 0.85789720923746 15.999 > 8 33 Pd 0.00000000000000 0.75000000000000 0.75000000000000 106.420 > 33 34 Pd 0.25000000000000 0.75000000000000 0.00000000000000 106.420 > 34 35 Pd 0.75000000000000 0.00000000000000 0.75000000000000 106.420 > 35 36 Pd 0.00000000000000 0.25000000000000 0.75000000000000 106.420 > 36 37 Pd 0.25000000000000 0.00000000000000 0.75000000000000 106.420 > 37 38 Pd 0.25000000000000 0.25000000000000 0.00000000000000 106.420 > 38 39 Pd 0.00000000000000 0.25000000000000 0.25000000000000 106.420 > 33 40 Pd 0.25000000000000 0.25000000000000 0.50000000000000 106.420 > 34 41 Pd 0.75000000000000 0.50000000000000 0.25000000000000 106.420 > 35 42 Pd 0.00000000000000 0.75000000000000 0.25000000000000 106.420 > 36 43 Pd 0.25000000000000 0.50000000000000 0.25000000000000 106.420 > 37 44 Pd 0.25000000000000 0.75000000000000 0.50000000000000 106.420 > 38 45 Pd 0.50000000000000 0.75000000000000 0.25000000000000 106.420 > 33 46 Pd 0.75000000000000 0.75000000000000 0.50000000000000 106.420 > 34 47 Pd 0.25000000000000 0.00000000000000 0.25000000000000 106.420 > 35 48 Pd 0.50000000000000 0.25000000000000 0.25000000000000 106.420 > 36 49 Pd 0.75000000000000 0.00000000000000 0.25000000000000 106.420 > 37 50 Pd 0.75000000000000 0.25000000000000 0.50000000000000 106.420 > 38 51 Pd 0.50000000000000 0.25000000000000 0.75000000000000 106.420 > 33 52 Pd 0.75000000000000 0.25000000000000 0.00000000000000 106.420 > 34 53 Pd 0.25000000000000 0.50000000000000 0.75000000000000 106.420 > 35 54 Pd 0.50000000000000 0.75000000000000 0.75000000000000 106.420 > 36 55 Pd 0.75000000000000 0.50000000000000 0.75000000000000 106.420 > 37 56 Pd 0.75000000000000 0.75000000000000 0.00000000000000 106.420 > 38 57 Tl 0.50000000000000 0.00000000000000 0.00000000000000 204.383 > 57 58 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 58 59 Tl 0.50000000000000 0.50000000000000 0.50000000000000 204.383 > 57 60 Tl 0.00000000000000 0.50000000000000 0.50000000000000 204.383 > 58 61 Tl 0.00000000000000 0.00000000000000 0.50000000000000 204.383 > 57 62 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 > 58 63 Tl 0.00000000000000 0.50000000000000 0.00000000000000 204.383 > 57 64 Tl 0.50000000000000 0.50000000000000 0.00000000000000 204.383 > 58 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.6910830 0.0000000 0.0000000 0.0000000 12.6910830 0.0000000 0.0000000 0.0000000 12.6910830 -------------------------- Born effective charges -------------------------- 1 O -1.0904464 -0.3727647 -0.3727647 -0.3727647 -1.0904464 0.3727647 -0.3727647 0.3727647 -1.0904464 2 O -1.0904464 0.3727647 0.3727647 0.3727647 -1.0904464 0.3727647 0.3727647 0.3727647 -1.0904464 3 O -1.0904464 -0.3727647 0.3727647 -0.3727647 -1.0904464 -0.3727647 0.3727647 -0.3727647 -1.0904464 4 O -1.0904464 0.3727647 -0.3727647 0.3727647 -1.0904464 -0.3727647 -0.3727647 -0.3727647 -1.0904464 5 O -1.0904464 -0.3727647 0.3727647 -0.3727647 -1.0904464 -0.3727647 0.3727647 -0.3727647 -1.0904464 6 O -1.0904464 0.3727647 -0.3727647 0.3727647 -1.0904464 -0.3727647 -0.3727647 -0.3727647 -1.0904464 7 O -1.0904464 -0.3727647 -0.3727647 -0.3727647 -1.0904464 0.3727647 -0.3727647 0.3727647 -1.0904464 8 O -1.0904464 0.3727647 0.3727647 0.3727647 -1.0904464 0.3727647 0.3727647 0.3727647 -1.0904464 9 Pd 1.8060043 0.0000000 0.0000000 0.0000000 -0.1920162 2.0295787 0.0000000 2.0295787 -0.1920162 10 Pd -0.1920162 -2.0295787 0.0000000 -2.0295787 -0.1920162 0.0000000 0.0000000 0.0000000 1.8060043 11 Pd -0.1920162 0.0000000 2.0295787 0.0000000 1.8060043 0.0000000 2.0295787 0.0000000 -0.1920162 12 Pd 1.8060043 0.0000000 0.0000000 0.0000000 -0.1920162 -2.0295787 0.0000000 -2.0295787 -0.1920162 13 Pd -0.1920162 0.0000000 -2.0295787 0.0000000 1.8060043 0.0000000 -2.0295787 0.0000000 -0.1920162 14 Pd -0.1920162 2.0295787 0.0000000 2.0295787 -0.1920162 0.0000000 0.0000000 0.0000000 1.8060043 15 Tl 2.4489702 0.0000000 0.0000000 0.0000000 2.4489702 0.0000000 0.0000000 0.0000000 2.4489702 16 Tl 3.4306567 0.0000000 0.0000000 0.0000000 3.4306567 0.0000000 0.0000000 0.0000000 3.4306567 ---------------------------------------------------------------------------- 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): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 58, 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: -0.00000003 (yyy) -0.00000003 (yyy) -0.00000003 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:49:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:49:56]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.787409265000000 4.787409265000000 b 4.787409265000000 0.000000000000000 4.787409265000000 c 4.787409265000000 4.787409265000000 0.000000000000000 Atomic positions (fractional): 1 O 0.42630837228762 0.85789720923746 0.85789720923746 15.999 2 O 0.14210279076254 0.14210279076254 0.14210279076254 15.999 3 O 0.14210279076254 0.57369162771238 0.14210279076254 15.999 4 O 0.14210279076254 0.14210279076254 0.57369162771238 15.999 5 O 0.85789720923746 0.42630837228762 0.85789720923746 15.999 6 O 0.85789720923746 0.85789720923746 0.42630837228762 15.999 7 O 0.57369162771238 0.14210279076254 0.14210279076254 15.999 8 O 0.85789720923746 0.85789720923746 0.85789720923746 15.999 9 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 10 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 11 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 12 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 13 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 14 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 15 Tl 0.50000000000000 0.50000000000000 0.50000000000000 204.383 16 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.574818530000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.574818530000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.574818530000000 Atomic positions (fractional): 1 O 0.35789720923746 0.14210279076254 0.64210279076254 15.999 > 1 2 O 0.14210279076254 0.64210279076254 0.64210279076254 15.999 > 2 3 O 0.35789720923746 0.64210279076254 0.85789720923746 15.999 > 3 4 O 0.35789720923746 0.85789720923746 0.64210279076254 15.999 > 4 5 O 0.14210279076254 0.35789720923746 0.64210279076254 15.999 > 5 6 O 0.14210279076254 0.14210279076254 0.85789720923746 15.999 > 6 7 O 0.14210279076254 0.85789720923746 0.85789720923746 15.999 > 7 8 O 0.35789720923746 0.35789720923746 0.85789720923746 15.999 > 8 9 O 0.35789720923746 0.64210279076254 0.14210279076254 15.999 > 1 10 O 0.14210279076254 0.14210279076254 0.14210279076254 15.999 > 2 11 O 0.35789720923746 0.14210279076254 0.35789720923746 15.999 > 3 12 O 0.35789720923746 0.35789720923746 0.14210279076254 15.999 > 4 13 O 0.14210279076254 0.85789720923746 0.14210279076254 15.999 > 5 14 O 0.14210279076254 0.64210279076254 0.35789720923746 15.999 > 6 15 O 0.14210279076254 0.35789720923746 0.35789720923746 15.999 > 7 16 O 0.35789720923746 0.85789720923746 0.35789720923746 15.999 > 8 17 O 0.85789720923746 0.14210279076254 0.14210279076254 15.999 > 1 18 O 0.64210279076254 0.64210279076254 0.14210279076254 15.999 > 2 19 O 0.85789720923746 0.64210279076254 0.35789720923746 15.999 > 3 20 O 0.85789720923746 0.85789720923746 0.14210279076254 15.999 > 4 21 O 0.64210279076254 0.35789720923746 0.14210279076254 15.999 > 5 22 O 0.64210279076254 0.14210279076254 0.35789720923746 15.999 > 6 23 O 0.64210279076254 0.85789720923746 0.35789720923746 15.999 > 7 24 O 0.85789720923746 0.35789720923746 0.35789720923746 15.999 > 8 25 O 0.85789720923746 0.64210279076254 0.64210279076254 15.999 > 1 26 O 0.64210279076254 0.14210279076254 0.64210279076254 15.999 > 2 27 O 0.85789720923746 0.14210279076254 0.85789720923746 15.999 > 3 28 O 0.85789720923746 0.35789720923746 0.64210279076254 15.999 > 4 29 O 0.64210279076254 0.85789720923746 0.64210279076254 15.999 > 5 30 O 0.64210279076254 0.64210279076254 0.85789720923746 15.999 > 6 31 O 0.64210279076254 0.35789720923746 0.85789720923746 15.999 > 7 32 O 0.85789720923746 0.85789720923746 0.85789720923746 15.999 > 8 33 Pd 0.00000000000000 0.75000000000000 0.75000000000000 106.420 > 33 34 Pd 0.25000000000000 0.75000000000000 0.00000000000000 106.420 > 34 35 Pd 0.75000000000000 0.00000000000000 0.75000000000000 106.420 > 35 36 Pd 0.00000000000000 0.25000000000000 0.75000000000000 106.420 > 36 37 Pd 0.25000000000000 0.00000000000000 0.75000000000000 106.420 > 37 38 Pd 0.25000000000000 0.25000000000000 0.00000000000000 106.420 > 38 39 Pd 0.00000000000000 0.25000000000000 0.25000000000000 106.420 > 33 40 Pd 0.25000000000000 0.25000000000000 0.50000000000000 106.420 > 34 41 Pd 0.75000000000000 0.50000000000000 0.25000000000000 106.420 > 35 42 Pd 0.00000000000000 0.75000000000000 0.25000000000000 106.420 > 36 43 Pd 0.25000000000000 0.50000000000000 0.25000000000000 106.420 > 37 44 Pd 0.25000000000000 0.75000000000000 0.50000000000000 106.420 > 38 45 Pd 0.50000000000000 0.75000000000000 0.25000000000000 106.420 > 33 46 Pd 0.75000000000000 0.75000000000000 0.50000000000000 106.420 > 34 47 Pd 0.25000000000000 0.00000000000000 0.25000000000000 106.420 > 35 48 Pd 0.50000000000000 0.25000000000000 0.25000000000000 106.420 > 36 49 Pd 0.75000000000000 0.00000000000000 0.25000000000000 106.420 > 37 50 Pd 0.75000000000000 0.25000000000000 0.50000000000000 106.420 > 38 51 Pd 0.50000000000000 0.25000000000000 0.75000000000000 106.420 > 33 52 Pd 0.75000000000000 0.25000000000000 0.00000000000000 106.420 > 34 53 Pd 0.25000000000000 0.50000000000000 0.75000000000000 106.420 > 35 54 Pd 0.50000000000000 0.75000000000000 0.75000000000000 106.420 > 36 55 Pd 0.75000000000000 0.50000000000000 0.75000000000000 106.420 > 37 56 Pd 0.75000000000000 0.75000000000000 0.00000000000000 106.420 > 38 57 Tl 0.50000000000000 0.00000000000000 0.00000000000000 204.383 > 57 58 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 58 59 Tl 0.50000000000000 0.50000000000000 0.50000000000000 204.383 > 57 60 Tl 0.00000000000000 0.50000000000000 0.50000000000000 204.383 > 58 61 Tl 0.00000000000000 0.00000000000000 0.50000000000000 204.383 > 57 62 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 > 58 63 Tl 0.00000000000000 0.50000000000000 0.00000000000000 204.383 > 57 64 Tl 0.50000000000000 0.50000000000000 0.00000000000000 204.383 > 58 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 12.6910830 0.0000000 0.0000000 0.0000000 12.6910830 0.0000000 0.0000000 0.0000000 12.6910830 -------------------------- Born effective charges -------------------------- 1 O -1.0904464 -0.3727647 -0.3727647 -0.3727647 -1.0904464 0.3727647 -0.3727647 0.3727647 -1.0904464 2 O -1.0904464 0.3727647 0.3727647 0.3727647 -1.0904464 0.3727647 0.3727647 0.3727647 -1.0904464 3 O -1.0904464 -0.3727647 0.3727647 -0.3727647 -1.0904464 -0.3727647 0.3727647 -0.3727647 -1.0904464 4 O -1.0904464 0.3727647 -0.3727647 0.3727647 -1.0904464 -0.3727647 -0.3727647 -0.3727647 -1.0904464 5 O -1.0904464 -0.3727647 0.3727647 -0.3727647 -1.0904464 -0.3727647 0.3727647 -0.3727647 -1.0904464 6 O -1.0904464 0.3727647 -0.3727647 0.3727647 -1.0904464 -0.3727647 -0.3727647 -0.3727647 -1.0904464 7 O -1.0904464 -0.3727647 -0.3727647 -0.3727647 -1.0904464 0.3727647 -0.3727647 0.3727647 -1.0904464 8 O -1.0904464 0.3727647 0.3727647 0.3727647 -1.0904464 0.3727647 0.3727647 0.3727647 -1.0904464 9 Pd 1.8060043 0.0000000 0.0000000 0.0000000 -0.1920162 2.0295787 0.0000000 2.0295787 -0.1920162 10 Pd -0.1920162 -2.0295787 0.0000000 -2.0295787 -0.1920162 0.0000000 0.0000000 0.0000000 1.8060043 11 Pd -0.1920162 0.0000000 2.0295787 0.0000000 1.8060043 0.0000000 2.0295787 0.0000000 -0.1920162 12 Pd 1.8060043 0.0000000 0.0000000 0.0000000 -0.1920162 -2.0295787 0.0000000 -2.0295787 -0.1920162 13 Pd -0.1920162 0.0000000 -2.0295787 0.0000000 1.8060043 0.0000000 -2.0295787 0.0000000 -0.1920162 14 Pd -0.1920162 2.0295787 0.0000000 2.0295787 -0.1920162 0.0000000 0.0000000 0.0000000 1.8060043 15 Tl 2.4489702 0.0000000 0.0000000 0.0000000 2.4489702 0.0000000 0.0000000 0.0000000 2.4489702 16 Tl 3.4306567 0.0000000 0.0000000 0.0000000 3.4306567 0.0000000 0.0000000 0.0000000 3.4306567 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000003 (yyy) -0.00000003 (yyy) -0.00000003 (yyy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 9 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.69, Number of G-points: 307, Lambda: 0.26 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/35) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.678 ( 0.000 0.000 0.000) 0.000 0.678 ( 0.000 0.000 0.000) 0.000 0.678 ( 0.000 0.000 0.000) 0.000 3.170 ( 0.000 0.000 0.000) 0.000 3.170 ( 0.000 0.000 0.000) 0.000 3.170 ( 0.000 0.000 0.000) 0.000 3.561 ( 0.000 0.000 0.000) 0.000 3.561 ( 0.000 0.000 0.000) 0.000 3.561 ( 0.000 0.000 0.000) 0.000 4.584 ( 0.000 0.000 0.000) 0.000 4.584 ( 0.000 0.000 0.000) 0.000 5.565 ( 0.000 0.000 0.000) 0.000 5.565 ( 0.000 0.000 0.000) 0.000 5.565 ( 0.000 0.000 0.000) 0.000 5.629 ( 0.000 0.000 0.000) 0.000 5.629 ( 0.000 0.000 0.000) 0.000 5.629 ( 0.000 0.000 0.000) 0.000 7.978 ( 0.000 0.000 0.000) 0.000 8.130 ( 0.000 0.000 0.000) 0.000 8.130 ( 0.000 0.000 0.000) 0.000 8.130 ( 0.000 0.000 0.000) 0.000 11.272 ( 0.000 0.000 0.000) 0.000 11.272 ( 0.000 0.000 0.000) 0.000 11.272 ( 0.000 0.000 0.000) 0.000 14.007 ( 0.000 0.000 0.000) 0.000 14.139 ( 0.000 0.000 0.000) 0.000 15.476 ( 0.000 0.000 0.000) 0.000 15.476 ( 0.000 0.000 0.000) 0.000 15.476 ( 0.000 0.000 0.000) 0.000 15.940 ( 0.000 0.000 0.000) 0.000 15.940 ( 0.000 0.000 0.000) 0.000 15.940 ( 0.000 0.000 0.000) 0.000 16.064 ( 0.000 0.000 0.000) 0.000 16.064 ( 0.000 0.000 0.000) 0.000 16.064 ( 0.000 0.000 0.000) 0.000 16.790 ( 0.000 0.000 0.000) 0.000 16.790 ( 0.000 0.000 0.000) 0.000 17.977 ( 0.000 0.000 0.000) 0.000 17.977 ( 0.000 0.000 0.000) 0.000 18.443 ( 0.000 0.000 0.000) 0.000 18.443 ( 0.000 0.000 0.000) 0.000 18.443 ( 0.000 0.000 0.000) 0.000 18.485 ( 0.000 0.000 0.000) 0.000 18.485 ( 0.000 0.000 0.000) 0.000 18.485 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/35) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.415 ( -10.766 10.766 10.766) 18.647 0.415 ( -10.766 10.766 10.766) 18.647 0.724 ( -3.134 3.134 3.134) 5.428 0.724 ( -3.134 3.134 3.134) 5.428 0.806 ( -8.368 8.368 8.368) 14.494 1.164 ( -22.098 22.098 22.098) 38.274 3.183 ( -0.728 0.728 0.728) 1.261 3.183 ( -0.728 0.728 0.728) 1.261 3.532 ( -2.339 2.339 2.339) 4.051 3.580 ( -0.904 0.904 0.904) 1.565 3.580 ( -0.904 0.904 0.904) 1.565 3.589 ( -1.572 1.572 1.572) 2.723 4.564 ( 1.064 -1.064 -1.064) 1.844 4.564 ( 1.064 -1.064 -1.064) 1.844 5.528 ( 2.081 -2.081 -2.081) 3.604 5.531 ( 1.784 -1.784 -1.784) 3.090 5.531 ( 1.784 -1.784 -1.784) 3.090 5.596 ( 1.705 -1.705 -1.705) 2.953 5.596 ( 1.705 -1.705 -1.705) 2.953 5.690 ( 2.104 -2.104 -2.104) 3.644 7.898 ( 4.790 -4.790 -4.790) 8.297 8.023 ( 5.985 -5.985 -5.985) 10.366 8.023 ( 5.985 -5.985 -5.985) 10.366 8.109 ( 1.323 -1.323 -1.323) 2.291 11.243 ( 1.624 -1.624 -1.624) 2.813 11.404 ( -7.296 7.296 7.296) 12.638 11.404 ( -7.296 7.296 7.296) 12.638 14.027 ( -1.101 1.101 1.101) 1.907 14.144 ( -0.356 0.356 0.356) 0.616 15.398 ( 4.303 -4.303 -4.303) 7.454 15.398 ( 4.303 -4.303 -4.303) 7.454 15.423 ( 3.620 -3.620 -3.620) 6.270 15.981 ( -2.054 2.054 2.054) 3.557 15.981 ( -2.054 2.054 2.054) 3.557 16.005 ( -3.708 3.708 3.708) 6.422 16.110 ( -2.714 2.714 2.714) 4.701 16.110 ( -2.714 2.714 2.714) 4.701 16.146 ( -4.301 4.301 4.301) 7.450 16.816 ( -1.511 1.511 1.511) 2.616 16.816 ( -1.511 1.511 1.511) 2.616 17.949 ( 1.562 -1.562 -1.562) 2.706 17.949 ( 1.562 -1.562 -1.562) 2.706 18.370 ( 4.148 -4.148 -4.148) 7.185 18.402 ( 2.626 -2.626 -2.626) 4.549 18.402 ( 2.626 -2.626 -2.626) 4.549 18.437 ( 2.337 -2.337 -2.337) 4.049 18.437 ( 2.337 -2.337 -2.337) 4.049 18.761 ( 2.881 -2.881 -2.881) 4.991 ======================= Grid point 2 (3/35) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.656 ( -3.349 3.349 3.349) 5.800 0.656 ( -3.349 3.349 3.349) 5.800 0.911 ( -1.549 1.549 1.549) 2.683 0.974 ( -10.727 10.727 10.727) 18.580 0.974 ( -10.727 10.727 10.727) 18.580 2.105 ( -27.687 27.687 27.687) 47.955 3.212 ( -0.766 0.766 0.766) 1.328 3.212 ( -0.766 0.766 0.766) 1.328 3.596 ( 0.545 -0.545 -0.545) 0.944 3.596 ( 0.545 -0.545 -0.545) 0.944 3.646 ( -4.054 4.054 4.054) 7.022 3.666 ( -2.701 2.701 2.701) 4.678 4.528 ( 0.593 -0.593 -0.593) 1.028 4.528 ( 0.593 -0.593 -0.593) 1.028 5.428 ( 3.494 -3.494 -3.494) 6.052 5.450 ( 2.857 -2.857 -2.857) 4.949 5.450 ( 2.857 -2.857 -2.857) 4.949 5.542 ( 0.805 -0.805 -0.805) 1.394 5.542 ( 0.805 -0.805 -0.805) 1.394 5.570 ( 4.985 -4.985 -4.985) 8.634 7.657 ( 8.534 -8.534 -8.534) 14.782 7.734 ( 10.155 -10.155 -10.155) 17.590 7.734 ( 10.155 -10.155 -10.155) 17.590 8.061 ( 1.370 -1.370 -1.370) 2.372 11.167 ( 2.570 -2.570 -2.570) 4.452 11.748 ( -11.825 11.825 11.825) 20.482 11.748 ( -11.825 11.825 11.825) 20.482 14.072 ( -1.179 1.179 1.179) 2.042 14.176 ( -1.813 1.813 1.813) 3.140 15.191 ( 7.351 -7.351 -7.351) 12.733 15.191 ( 7.351 -7.351 -7.351) 12.733 15.263 ( 5.353 -5.353 -5.353) 9.272 16.058 ( -2.122 2.122 2.122) 3.675 16.058 ( -2.122 2.122 2.122) 3.675 16.195 ( -7.104 7.104 7.104) 12.305 16.256 ( -5.532 5.532 5.532) 9.582 16.256 ( -5.532 5.532 5.532) 9.582 16.334 ( -6.160 6.160 6.160) 10.669 16.894 ( -2.931 2.931 2.931) 5.077 16.894 ( -2.931 2.931 2.931) 5.077 17.868 ( 3.138 -3.138 -3.138) 5.435 17.868 ( 3.138 -3.138 -3.138) 5.435 18.160 ( 7.753 -7.753 -7.753) 13.428 18.253 ( 5.422 -5.422 -5.422) 9.391 18.253 ( 5.422 -5.422 -5.422) 9.391 18.349 ( 2.748 -2.748 -2.748) 4.759 18.349 ( 2.748 -2.748 -2.748) 4.759 18.621 ( 4.927 -4.927 -4.927) 8.534 ======================= Grid point 3 (4/35) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( -1.570 1.570 1.570) 2.719 0.735 ( -1.570 1.570 1.570) 2.719 0.955 ( -0.986 0.986 0.986) 1.707 1.359 ( -10.459 10.459 10.459) 18.115 1.359 ( -10.459 10.459 10.459) 18.115 3.000 ( -22.414 22.414 22.414) 38.823 3.220 ( 0.667 -0.667 -0.667) 1.155 3.220 ( 0.667 -0.667 -0.667) 1.155 3.526 ( 3.011 -3.011 -3.011) 5.216 3.526 ( 3.011 -3.011 -3.011) 5.216 3.765 ( -2.791 2.791 2.791) 4.834 3.821 ( -6.669 6.669 6.669) 11.550 4.546 ( -1.615 1.615 1.615) 2.797 4.546 ( -1.615 1.615 1.615) 2.797 5.301 ( 3.501 -3.501 -3.501) 6.064 5.322 ( 9.547 -9.547 -9.547) 16.537 5.344 ( 2.919 -2.919 -2.919) 5.055 5.344 ( 2.919 -2.919 -2.919) 5.055 5.562 ( -1.849 1.849 1.849) 3.203 5.562 ( -1.849 1.849 1.849) 3.203 7.353 ( 8.077 -8.077 -8.077) 13.989 7.357 ( 10.721 -10.721 -10.721) 18.569 7.357 ( 10.721 -10.721 -10.721) 18.569 8.017 ( 1.115 -1.115 -1.115) 1.932 11.078 ( 2.329 -2.329 -2.329) 4.033 12.175 ( -11.801 11.801 11.801) 20.439 12.175 ( -11.801 11.801 11.801) 20.439 14.096 ( -0.303 0.303 0.303) 0.526 14.278 ( -3.798 3.798 3.798) 6.579 14.914 ( 8.018 -8.018 -8.018) 13.887 14.914 ( 8.018 -8.018 -8.018) 13.887 15.065 ( 5.759 -5.759 -5.759) 9.975 16.121 ( -1.430 1.430 1.430) 2.477 16.121 ( -1.430 1.430 1.430) 2.477 16.468 ( -6.044 6.044 6.044) 10.469 16.468 ( -6.044 6.044 6.044) 10.469 16.488 ( -9.456 9.456 9.456) 16.378 16.549 ( -5.797 5.797 5.797) 10.040 17.022 ( -4.536 4.536 4.536) 7.856 17.022 ( -4.536 4.536 4.536) 7.856 17.720 ( 5.570 -5.570 -5.570) 9.648 17.720 ( 5.570 -5.570 -5.570) 9.648 17.845 ( 10.001 -10.001 -10.001) 17.321 18.065 ( 4.725 -4.725 -4.725) 8.184 18.065 ( 4.725 -4.725 -4.725) 8.184 18.252 ( 2.585 -2.585 -2.585) 4.477 18.252 ( 2.585 -2.585 -2.585) 4.477 18.439 ( 5.131 -5.131 -5.131) 8.888 ======================= Grid point 4 (5/35) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( -0.541 0.541 0.541) 0.938 0.772 ( -0.541 0.541 0.541) 0.938 0.979 ( -0.349 0.349 0.349) 0.605 1.643 ( -4.871 4.871 4.871) 8.436 1.643 ( -4.871 4.871 4.871) 8.436 3.162 ( 1.843 -1.843 -1.843) 3.193 3.162 ( 1.843 -1.843 -1.843) 3.193 3.447 ( 1.086 -1.086 -1.086) 1.882 3.447 ( 1.086 -1.086 -1.086) 1.882 3.514 ( -6.150 6.150 6.150) 10.653 3.841 ( -1.260 1.260 1.260) 2.182 4.200 ( -14.304 14.304 14.304) 24.775 4.607 ( -1.250 1.250 1.250) 2.165 4.607 ( -1.250 1.250 1.250) 2.165 4.906 ( 13.306 -13.306 -13.306) 23.046 5.207 ( 1.544 -1.544 -1.544) 2.673 5.266 ( 1.272 -1.272 -1.272) 2.203 5.266 ( 1.272 -1.272 -1.272) 2.203 5.640 ( -1.830 1.830 1.830) 3.170 5.640 ( -1.830 1.830 1.830) 3.170 7.059 ( 5.216 -5.216 -5.216) 9.035 7.059 ( 5.216 -5.216 -5.216) 9.035 7.147 ( 3.236 -3.236 -3.236) 5.605 7.988 ( 0.442 -0.442 -0.442) 0.766 11.019 ( 0.935 -0.935 -0.935) 1.619 12.495 ( -5.433 5.433 5.433) 9.411 12.495 ( -5.433 5.433 5.433) 9.411 14.101 ( -0.046 0.046 0.046) 0.080 14.407 ( -2.799 2.799 2.799) 4.848 14.687 ( 3.979 -3.979 -3.979) 6.891 14.687 ( 3.979 -3.979 -3.979) 6.891 14.892 ( 3.435 -3.435 -3.435) 5.949 16.155 ( -0.502 0.502 0.502) 0.870 16.155 ( -0.502 0.502 0.502) 0.870 16.631 ( -2.703 2.703 2.703) 4.682 16.631 ( -2.703 2.703 2.703) 4.682 16.704 ( -2.567 2.567 2.567) 4.446 16.809 ( -7.456 7.456 7.456) 12.915 17.217 ( -6.608 6.608 6.608) 11.445 17.217 ( -6.608 6.608 6.608) 11.445 17.484 ( 7.538 -7.538 -7.538) 13.057 17.484 ( 7.538 -7.538 -7.538) 13.057 17.511 ( 7.665 -7.665 -7.665) 13.276 17.954 ( 1.572 -1.572 -1.572) 2.723 17.954 ( 1.572 -1.572 -1.572) 2.723 18.185 ( 1.094 -1.094 -1.094) 1.895 18.185 ( 1.094 -1.094 -1.094) 1.895 18.299 ( 2.371 -2.371 -2.371) 4.107 ======================= Grid point 10 (6/35) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( -0.000 0.000 17.815) 17.815 0.485 ( -0.000 0.000 17.815) 17.815 0.739 ( -0.000 0.000 7.352) 7.352 0.739 ( -0.000 0.000 7.352) 7.352 0.832 ( -0.000 0.000 8.669) 8.669 1.295 ( -0.000 0.000 43.740) 43.740 3.197 ( -0.000 0.000 2.015) 2.015 3.197 ( -0.000 0.000 2.015) 2.015 3.527 ( -0.000 0.000 3.083) 3.083 3.573 ( -0.000 0.000 0.995) 0.995 3.604 ( -0.000 0.000 3.681) 3.681 3.604 ( -0.000 0.000 3.681) 3.681 4.493 ( 0.000 -0.000 -7.592) 7.592 4.619 ( -0.000 0.000 2.958) 2.958 5.451 ( 0.000 -0.000 -10.772) 10.772 5.451 ( 0.000 -0.000 -10.772) 10.772 5.561 ( 0.000 -0.000 -0.344) 0.344 5.613 ( -0.000 0.000 0.191) 0.191 5.613 ( -0.000 0.000 0.191) 0.191 5.711 ( 0.000 -0.000 -1.218) 1.218 7.881 ( 0.000 -0.000 -8.011) 8.011 8.012 ( 0.000 -0.000 -10.732) 10.732 8.026 ( 0.000 -0.000 -8.689) 8.689 8.026 ( 0.000 -0.000 -8.689) 8.689 11.194 ( 0.000 -0.000 -6.520) 6.520 11.467 ( -0.000 0.000 16.148) 16.148 11.467 ( -0.000 0.000 16.148) 16.148 14.034 ( -0.000 0.000 2.357) 2.357 14.144 ( -0.000 0.000 0.503) 0.503 15.364 ( 0.000 -0.000 -9.110) 9.110 15.364 ( 0.000 -0.000 -9.110) 9.110 15.424 ( 0.000 -0.000 -5.705) 5.705 15.991 ( -0.000 0.000 4.299) 4.299 16.016 ( -0.000 0.000 6.369) 6.369 16.016 ( -0.000 0.000 6.369) 6.369 16.121 ( -0.000 0.000 4.656) 4.656 16.144 ( -0.000 0.000 6.360) 6.360 16.144 ( -0.000 0.000 6.360) 6.360 16.812 ( -0.000 0.000 1.979) 1.979 16.839 ( -0.000 0.000 4.133) 4.133 17.910 ( 0.000 -0.000 -5.701) 5.701 17.971 ( 0.000 -0.000 -0.441) 0.441 18.371 ( 0.000 -0.000 -6.095) 6.095 18.377 ( 0.000 -0.000 -6.176) 6.176 18.377 ( 0.000 -0.000 -6.176) 6.176 18.409 ( 0.000 -0.000 -5.819) 5.819 18.409 ( 0.000 -0.000 -5.819) 5.819 18.762 ( 0.000 -0.000 -4.200) 4.200 ======================= Grid point 11 (7/35) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( -1.601 1.601 6.122) 6.527 0.654 ( -1.575 1.575 5.574) 6.002 0.901 ( -1.036 1.036 2.817) 3.175 0.956 ( -5.074 5.074 17.766) 19.161 0.958 ( -5.479 5.479 18.563) 20.115 2.016 ( -14.522 14.522 42.842) 47.510 3.220 ( -0.034 0.034 1.426) 1.427 3.228 ( -0.448 0.448 2.718) 2.791 3.591 ( -1.590 1.590 3.184) 3.898 3.604 ( -1.006 1.006 1.385) 1.986 3.647 ( 0.602 -0.602 4.260) 4.344 3.661 ( -0.507 0.507 4.403) 4.461 4.394 ( -0.812 0.812 -9.935) 10.002 4.637 ( 1.800 -1.800 3.699) 4.490 5.303 ( -0.251 0.251 -14.482) 14.486 5.342 ( -3.194 3.194 -12.806) 13.579 5.523 ( 2.672 -2.672 -0.414) 3.801 5.570 ( 3.919 -3.919 0.726) 5.589 5.615 ( 0.589 -0.589 2.519) 2.653 5.661 ( 3.069 -3.069 -1.364) 4.550 7.690 ( 5.989 -5.989 -12.440) 15.050 7.764 ( 5.980 -5.980 -14.422) 16.719 7.829 ( 6.305 -6.305 -11.831) 14.814 7.973 ( -2.935 2.935 -9.988) 10.816 11.114 ( -0.594 0.594 -8.629) 8.670 11.744 ( -4.685 4.685 21.454) 22.454 11.755 ( -5.369 5.369 21.203) 22.522 14.077 ( -0.646 0.646 3.264) 3.389 14.160 ( -0.872 0.872 1.027) 1.604 15.196 ( 3.537 -3.537 -12.247) 13.229 15.203 ( 3.033 -3.033 -12.212) 12.944 15.298 ( 3.656 -3.656 -7.330) 8.970 16.061 ( -0.835 0.835 5.508) 5.633 16.100 ( 0.327 -0.327 7.252) 7.267 16.156 ( -4.095 4.095 9.099) 10.785 16.218 ( -3.254 3.254 7.155) 8.507 16.257 ( -2.353 2.353 8.484) 9.113 16.289 ( -4.318 4.318 7.804) 9.910 16.866 ( -2.049 2.049 3.439) 4.497 16.906 ( -0.841 0.841 5.466) 5.594 17.820 ( 0.786 -0.786 -8.110) 8.186 17.939 ( 2.297 -2.297 -0.638) 3.310 18.199 ( 4.842 -4.842 -10.326) 12.390 18.254 ( 2.372 -2.372 -9.560) 10.131 18.290 ( 3.289 -3.289 -7.744) 9.033 18.316 ( -0.158 0.158 -7.139) 7.142 18.329 ( 0.587 -0.587 -6.877) 6.927 18.658 ( 3.522 -3.522 -5.858) 7.690 ======================= Grid point 12 (8/35) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.727 ( -1.124 1.124 2.631) 3.074 0.735 ( -1.102 1.102 3.396) 3.736 0.943 ( -0.840 0.840 1.150) 1.654 1.321 ( -6.722 6.722 18.784) 21.052 1.335 ( -6.975 6.975 18.948) 21.362 2.835 ( -16.737 16.737 30.603) 38.688 3.217 ( 0.675 -0.675 -1.326) 1.634 3.277 ( 0.011 -0.011 4.422) 4.422 3.585 ( 4.217 -4.217 1.213) 6.086 3.600 ( 3.099 -3.099 0.304) 4.394 3.733 ( -2.372 2.372 2.807) 4.374 3.736 ( -4.765 4.765 4.131) 7.904 4.348 ( -4.874 4.874 -7.561) 10.231 4.619 ( 1.513 -1.513 -0.419) 2.181 5.143 ( -1.290 1.290 -15.533) 15.639 5.327 ( -3.831 3.831 -6.226) 8.253 5.443 ( 3.794 -3.794 0.374) 5.378 5.474 ( 4.809 -4.809 2.590) 7.278 5.533 ( 5.599 -5.599 -2.244) 8.230 5.662 ( -0.016 0.016 6.978) 6.978 7.361 ( 7.272 -7.272 -15.234) 18.380 7.433 ( 7.602 -7.602 -13.622) 17.353 7.485 ( 9.914 -9.914 -13.445) 19.426 7.928 ( -3.057 3.057 -9.774) 10.687 11.026 ( -0.731 0.731 -8.795) 8.856 12.148 ( -6.996 6.996 22.785) 24.841 12.163 ( -7.161 7.161 21.776) 24.016 14.115 ( 0.476 -0.476 2.441) 2.532 14.231 ( -3.377 3.377 2.844) 5.558 14.935 ( 5.296 -5.296 -13.644) 15.564 14.951 ( 5.225 -5.225 -13.658) 15.528 15.109 ( 4.719 -4.719 -7.741) 10.221 16.140 ( -0.197 0.197 5.523) 5.530 16.164 ( 0.876 -0.876 6.351) 6.471 16.403 ( -6.552 6.552 10.484) 13.992 16.421 ( -5.344 5.344 8.750) 11.562 16.444 ( -4.820 4.820 9.642) 11.808 16.493 ( -5.134 5.134 7.248) 10.259 16.990 ( -3.992 3.992 5.867) 8.142 17.003 ( -1.885 1.885 5.832) 6.413 17.682 ( 2.125 -2.125 -10.229) 10.661 17.842 ( 5.249 -5.249 -1.747) 7.626 17.923 ( 7.377 -7.377 -12.062) 15.947 18.074 ( 2.902 -2.902 -9.119) 10.000 18.097 ( 4.422 -4.422 -8.575) 10.613 18.228 ( 0.707 -0.707 -7.471) 7.538 18.228 ( 0.229 -0.229 -7.458) 7.465 18.484 ( 4.726 -4.726 -6.522) 9.339 ======================= Grid point 13 (9/35) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( -0.513 0.513 1.443) 1.615 0.785 ( -0.125 0.125 2.628) 2.634 0.967 ( -0.633 0.633 -0.043) 0.897 1.657 ( -3.796 3.796 15.607) 16.505 1.666 ( -3.382 3.382 14.373) 15.148 3.157 ( 1.217 -1.217 -3.839) 4.207 3.214 ( 1.952 -1.952 0.231) 2.770 3.404 ( -5.015 5.015 4.740) 8.530 3.502 ( 3.701 -3.701 -0.976) 5.324 3.531 ( 1.736 -1.736 6.429) 6.882 3.818 ( -2.157 2.157 1.601) 3.445 4.026 ( -12.917 12.917 12.419) 22.088 4.439 ( -7.500 7.500 -3.409) 11.141 4.548 ( 0.507 -0.507 -8.619) 8.649 5.020 ( -3.343 3.343 -14.131) 14.901 5.180 ( 12.697 -12.697 -0.139) 17.957 5.363 ( 4.903 -4.903 0.336) 6.943 5.376 ( 3.034 -3.034 2.606) 5.020 5.574 ( -5.183 5.183 5.564) 9.203 5.760 ( 1.300 -1.300 10.449) 10.609 7.052 ( 4.250 -4.250 -12.565) 13.929 7.110 ( 7.613 -7.613 -12.780) 16.710 7.157 ( 3.764 -3.764 -8.314) 9.872 7.893 ( -3.550 3.550 -9.215) 10.494 10.956 ( -1.632 1.632 -7.325) 7.680 12.527 ( -3.363 3.363 16.486) 17.159 12.535 ( -3.535 3.535 19.405) 20.039 14.121 ( 0.867 -0.867 1.662) 2.066 14.359 ( -3.968 3.968 2.950) 6.339 14.678 ( 3.074 -3.074 -11.165) 11.981 14.686 ( 3.522 -3.522 -12.051) 13.040 14.921 ( 3.770 -3.770 -6.217) 8.191 16.193 ( 1.009 -1.009 4.990) 5.190 16.205 ( 1.580 -1.580 5.415) 5.858 16.612 ( -3.135 3.135 6.669) 8.008 16.620 ( -3.176 3.176 6.027) 7.516 16.668 ( -3.371 3.371 4.396) 6.484 16.738 ( -7.889 7.889 11.308) 15.885 17.140 ( -4.329 4.329 6.155) 8.681 17.187 ( -5.592 5.592 8.741) 11.788 17.473 ( 4.432 -4.432 -12.109) 13.635 17.601 ( 8.333 -8.333 -10.478) 15.769 17.643 ( 8.564 -8.564 -3.979) 12.749 17.931 ( 1.139 -1.139 -7.371) 7.545 17.946 ( 0.887 -0.887 -4.880) 5.038 18.139 ( -0.585 0.585 -6.787) 6.837 18.147 ( -0.597 0.597 -6.523) 6.578 18.321 ( 2.998 -2.998 -4.575) 6.238 ======================= Grid point 14 (10/35) ======================= q-point: (-0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( 0.428 -0.428 0.397) 0.724 0.799 ( 1.128 -1.128 1.762) 2.377 0.971 ( -0.281 0.281 -0.972) 1.050 1.755 ( 5.569 -5.569 3.773) 8.733 1.787 ( 5.462 -5.462 7.452) 10.732 3.145 ( -2.353 2.353 1.500) 3.650 3.150 ( 0.431 -0.431 -0.098) 0.617 3.432 ( 0.983 -0.983 -1.431) 1.995 3.493 ( 0.647 -0.647 5.549) 5.624 3.547 ( 0.424 -0.424 -2.411) 2.484 3.849 ( 0.309 -0.309 -0.506) 0.669 4.331 ( 7.125 -7.125 -16.329) 19.188 4.379 ( -5.108 5.108 -3.542) 8.046 4.569 ( -5.246 5.246 -1.282) 7.529 4.990 ( 2.964 -2.964 14.004) 14.618 4.994 ( -6.903 6.903 -9.986) 13.965 5.294 ( 2.202 -2.202 1.985) 3.692 5.373 ( 1.215 -1.215 5.271) 5.544 5.719 ( 0.642 -0.642 6.681) 6.742 5.771 ( 7.671 -7.671 6.706) 12.753 6.935 ( -3.752 3.752 -6.071) 8.062 6.944 ( -5.452 5.452 -6.300) 9.957 7.109 ( -2.619 2.619 2.962) 4.743 7.882 ( -4.407 4.407 -8.401) 10.460 10.940 ( -3.176 3.176 -5.011) 6.729 12.625 ( 6.410 -6.410 4.814) 10.265 12.679 ( 6.980 -6.980 9.778) 13.894 14.120 ( 0.693 -0.693 1.575) 1.855 14.418 ( 0.733 -0.733 -2.373) 2.590 14.583 ( -4.297 4.297 -4.446) 7.530 14.601 ( -4.275 4.275 -2.917) 6.713 14.847 ( -1.887 1.887 -0.339) 2.691 16.208 ( 2.197 -2.197 4.136) 5.173 16.214 ( 2.545 -2.545 4.281) 5.593 16.667 ( 1.974 -1.974 -0.422) 2.824 16.683 ( 1.968 -1.968 1.590) 3.205 16.720 ( 0.972 -0.972 -0.702) 1.543 16.902 ( 4.131 -4.131 -0.570) 5.869 17.241 ( 4.991 -4.991 -8.468) 11.024 17.343 ( -3.224 3.224 4.919) 6.707 17.396 ( 5.576 -5.576 -1.484) 8.024 17.401 ( -4.653 4.653 1.458) 6.740 17.468 ( -5.987 5.987 9.255) 12.544 17.884 ( -2.908 2.908 -4.471) 6.075 17.919 ( -1.693 1.693 -1.270) 2.710 18.114 ( -3.177 3.177 -4.545) 6.391 18.117 ( -2.644 2.644 -4.745) 6.041 18.269 ( -1.194 1.194 -0.318) 1.718 ======================= Grid point 15 (11/35) ======================= q-point: (-0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( 1.494 -1.494 -0.420) 2.155 0.774 ( 2.197 -2.197 0.694) 3.183 0.958 ( 0.309 -0.309 -1.289) 1.361 1.532 ( 11.982 -11.982 -3.752) 17.355 1.587 ( 13.537 -13.537 -0.729) 19.158 3.155 ( 3.563 -3.563 -5.184) 7.229 3.237 ( -0.562 0.562 3.072) 3.173 3.341 ( 10.131 -10.131 -1.883) 14.451 3.451 ( -3.998 3.998 0.395) 5.667 3.598 ( 1.040 -1.040 9.752) 9.863 3.796 ( 2.488 -2.488 -2.241) 4.171 3.896 ( 10.256 -10.256 -10.809) 18.089 4.323 ( -4.317 4.317 -15.810) 16.948 4.638 ( -0.998 0.998 0.836) 1.640 5.105 ( -9.219 9.219 -4.406) 13.762 5.247 ( -6.381 6.381 10.621) 13.937 5.306 ( -0.805 0.805 2.707) 2.937 5.432 ( -0.081 0.081 6.203) 6.204 5.595 ( 8.142 -8.142 -0.618) 11.531 5.706 ( 4.654 -4.654 4.755) 8.120 7.126 ( -12.863 12.863 1.738) 18.275 7.132 ( -12.698 12.698 -0.580) 17.966 7.334 ( -7.620 7.620 12.983) 16.873 7.902 ( -5.221 5.221 -7.698) 10.666 10.986 ( -4.553 4.553 -2.754) 7.002 12.372 ( 14.013 -14.013 -4.127) 20.242 12.455 ( 15.776 -15.776 0.577) 22.319 14.123 ( 1.071 -1.071 2.025) 2.528 14.311 ( 3.257 -3.257 -4.946) 6.759 14.752 ( -9.981 9.981 1.954) 14.250 14.782 ( -9.571 9.571 3.380) 13.952 14.975 ( -6.285 6.285 2.996) 9.379 16.184 ( 3.486 -3.486 2.733) 5.637 16.188 ( 3.187 -3.187 3.222) 5.540 16.541 ( 6.877 -6.877 -6.788) 11.860 16.546 ( 5.397 -5.397 -4.006) 8.620 16.616 ( 5.014 -5.014 -4.057) 8.169 16.658 ( 10.911 -10.911 -3.227) 15.765 17.055 ( 3.530 -3.530 -4.903) 6.997 17.144 ( 8.251 -8.251 -1.810) 11.808 17.588 ( -7.058 7.058 3.581) 10.605 17.667 ( -9.402 9.402 6.854) 14.959 17.738 ( -6.916 6.916 8.575) 13.007 17.960 ( -6.247 6.247 -0.374) 8.842 18.000 ( -4.635 4.635 2.513) 7.020 18.161 ( -4.774 4.774 -2.878) 7.340 18.175 ( -4.768 4.768 -1.842) 6.990 18.361 ( -5.177 5.177 2.369) 7.695 ======================= Grid point 16 (12/35) ======================= q-point: (-0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( 2.744 -2.744 -0.847) 3.972 0.717 ( 3.019 -3.019 -0.090) 4.271 0.928 ( 1.075 -1.075 -0.983) 1.811 1.175 ( 13.775 -13.775 -4.175) 19.923 1.213 ( 15.627 -15.627 -2.987) 22.301 2.569 ( 29.069 -29.069 -11.216) 42.612 3.230 ( 1.453 -1.453 -0.025) 2.055 3.274 ( 2.720 -2.720 3.469) 5.180 3.570 ( -3.218 3.218 1.733) 4.870 3.623 ( 2.384 -2.384 -0.495) 3.407 3.697 ( 3.221 -3.221 -0.496) 4.582 3.702 ( 3.027 -3.027 -2.153) 4.792 4.322 ( -7.679 7.679 -7.531) 13.215 4.643 ( 2.017 -2.017 2.502) 3.794 5.285 ( -8.272 8.272 -0.650) 11.717 5.386 ( -3.073 3.073 2.790) 5.164 5.436 ( -0.770 0.770 -1.134) 1.572 5.437 ( -2.722 2.722 -0.621) 3.900 5.531 ( -1.039 1.039 3.455) 3.755 5.673 ( 2.335 -2.335 4.605) 5.667 7.457 ( -13.368 13.368 2.113) 19.022 7.488 ( -14.634 14.634 2.862) 20.892 7.689 ( -8.348 8.348 13.266) 17.759 7.942 ( -5.655 5.655 -7.329) 10.848 11.077 ( -4.919 4.919 -1.110) 7.044 11.959 ( 15.563 -15.563 -4.957) 22.560 12.042 ( 17.708 -17.708 -1.938) 25.118 14.109 ( 2.029 -2.029 1.148) 3.090 14.196 ( 2.120 -2.120 -2.777) 4.087 15.028 ( -10.510 10.510 2.478) 15.069 15.059 ( -9.899 9.899 3.440) 14.416 15.165 ( -6.910 6.910 2.375) 10.057 16.116 ( 3.978 -3.978 0.649) 5.664 16.139 ( 3.850 -3.850 2.549) 6.011 16.283 ( 7.249 -7.249 -6.734) 12.266 16.364 ( 6.344 -6.344 -2.306) 9.264 16.381 ( 9.771 -9.771 -2.135) 13.983 16.426 ( 6.831 -6.831 -3.855) 10.402 16.944 ( 3.148 -3.148 -1.581) 4.724 16.964 ( 5.673 -5.673 -1.216) 8.114 17.759 ( -5.642 5.642 0.798) 8.018 17.861 ( -3.051 3.051 3.291) 5.426 18.017 ( -10.154 10.154 3.746) 14.840 18.151 ( -7.320 7.320 3.481) 10.921 18.170 ( -6.272 6.272 3.337) 9.477 18.258 ( -5.470 5.470 -1.555) 7.891 18.273 ( -4.575 4.575 -0.609) 6.498 18.532 ( -6.491 6.491 2.317) 9.468 ======================= Grid point 17 (13/35) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( 7.040 -7.040 -0.000) 9.955 0.618 ( 6.718 -6.718 -0.000) 9.501 0.851 ( 10.366 -10.366 -0.000) 14.660 0.853 ( 11.802 -11.802 -0.000) 16.690 0.885 ( 2.252 -2.252 -0.000) 3.185 1.745 ( 33.947 -33.947 -0.000) 48.008 3.197 ( 1.160 -1.160 -0.000) 1.640 3.230 ( 2.499 -2.499 -0.000) 3.534 3.561 ( 1.825 -1.825 -0.000) 2.580 3.609 ( 0.507 -0.507 -0.000) 0.716 3.622 ( 2.466 -2.466 -0.000) 3.487 3.623 ( 3.085 -3.085 -0.000) 4.363 4.453 ( -5.957 5.957 0.000) 8.424 4.611 ( 1.773 -1.773 -0.000) 2.507 5.451 ( -5.681 5.681 0.000) 8.034 5.454 ( -3.185 3.185 0.000) 4.504 5.488 ( -3.099 3.099 0.000) 4.383 5.518 ( -4.029 4.029 0.000) 5.698 5.583 ( -1.249 1.249 0.000) 1.766 5.687 ( -0.434 0.434 0.000) 0.614 7.752 ( -10.101 10.101 0.000) 14.285 7.824 ( -12.131 12.131 0.000) 17.155 7.963 ( -5.844 5.844 0.000) 8.264 8.005 ( -5.518 5.518 0.000) 7.803 11.176 ( -3.947 3.947 0.000) 5.582 11.591 ( 12.741 -12.741 -0.000) 18.019 11.643 ( 14.696 -14.696 -0.000) 20.783 14.059 ( 2.152 -2.152 -0.000) 3.043 14.153 ( 0.761 -0.761 -0.000) 1.077 15.265 ( -8.268 8.268 0.000) 11.693 15.288 ( -7.637 7.637 0.000) 10.800 15.333 ( -5.995 5.995 0.000) 8.478 16.029 ( 3.420 -3.420 -0.000) 4.837 16.068 ( 4.167 -4.167 -0.000) 5.893 16.084 ( 5.674 -5.674 -0.000) 8.024 16.179 ( 6.007 -6.007 -0.000) 8.495 16.215 ( 5.544 -5.544 -0.000) 7.841 16.238 ( 6.517 -6.517 -0.000) 9.217 16.855 ( 3.136 -3.136 -0.000) 4.434 16.865 ( 2.850 -2.850 -0.000) 4.031 17.876 ( -4.130 4.130 0.000) 5.840 17.934 ( -1.845 1.845 0.000) 2.609 18.253 ( -7.928 7.928 0.000) 11.212 18.323 ( -5.100 5.100 0.000) 7.213 18.336 ( -5.740 5.740 0.000) 8.118 18.362 ( -3.361 3.361 0.000) 4.753 18.369 ( -4.593 4.593 0.000) 6.495 18.686 ( -5.200 5.200 0.000) 7.354 ======================= Grid point 20 (14/35) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( -0.000 0.000 4.062) 4.062 0.695 ( -0.000 0.000 4.062) 4.062 0.925 ( -0.000 0.000 2.705) 2.705 1.146 ( -0.000 0.000 23.675) 23.675 1.146 ( -0.000 0.000 23.675) 23.675 2.384 ( -0.000 0.000 45.402) 45.402 3.233 ( -0.000 0.000 0.153) 0.153 3.233 ( -0.000 0.000 0.153) 0.153 3.604 ( -0.000 0.000 1.524) 1.524 3.636 ( -0.000 0.000 6.685) 6.685 3.729 ( -0.000 0.000 6.924) 6.924 3.729 ( -0.000 0.000 6.924) 6.924 4.254 ( 0.000 -0.000 -12.273) 12.273 4.713 ( -0.000 0.000 4.801) 4.801 5.112 ( 0.000 -0.000 -17.143) 17.143 5.112 ( 0.000 -0.000 -17.143) 17.143 5.549 ( 0.000 -0.000 -0.603) 0.603 5.639 ( -0.000 0.000 2.021) 2.021 5.639 ( -0.000 0.000 2.021) 2.021 5.671 ( 0.000 -0.000 -2.131) 2.131 7.637 ( 0.000 -0.000 -12.179) 12.179 7.654 ( 0.000 -0.000 -19.654) 19.654 7.750 ( 0.000 -0.000 -14.415) 14.415 7.750 ( 0.000 -0.000 -14.415) 14.415 10.991 ( 0.000 -0.000 -10.261) 10.261 11.976 ( -0.000 0.000 26.622) 26.622 11.976 ( -0.000 0.000 26.622) 26.622 14.116 ( -0.000 0.000 4.745) 4.745 14.161 ( -0.000 0.000 0.904) 0.904 15.073 ( 0.000 -0.000 -15.776) 15.776 15.073 ( 0.000 -0.000 -15.776) 15.776 15.242 ( 0.000 -0.000 -9.568) 9.568 16.137 ( -0.000 0.000 8.171) 8.171 16.223 ( -0.000 0.000 11.070) 11.070 16.223 ( -0.000 0.000 11.070) 11.070 16.259 ( -0.000 0.000 6.635) 6.635 16.341 ( -0.000 0.000 10.370) 10.370 16.341 ( -0.000 0.000 10.370) 10.370 16.887 ( -0.000 0.000 4.648) 4.648 16.970 ( -0.000 0.000 6.827) 6.827 17.720 ( 0.000 -0.000 -10.327) 10.327 17.958 ( 0.000 -0.000 -0.646) 0.646 18.144 ( 0.000 -0.000 -13.296) 13.296 18.144 ( 0.000 -0.000 -13.296) 13.296 18.169 ( 0.000 -0.000 -10.936) 10.936 18.244 ( 0.000 -0.000 -8.531) 8.531 18.244 ( 0.000 -0.000 -8.531) 8.531 18.626 ( 0.000 -0.000 -7.287) 7.287 ======================= Grid point 21 (15/35) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( -0.474 0.474 2.912) 2.988 0.749 ( -1.007 1.007 3.148) 3.455 0.953 ( 0.067 -0.067 1.939) 1.942 1.466 ( -2.902 2.902 24.388) 24.731 1.470 ( -3.224 3.224 24.165) 24.591 2.950 ( -6.023 6.023 33.430) 34.498 3.209 ( 0.683 -0.683 -3.373) 3.509 3.258 ( -3.056 3.056 -1.177) 4.480 3.640 ( -0.949 0.949 1.547) 2.048 3.729 ( 0.895 -0.895 11.057) 11.129 3.769 ( 2.970 -2.970 6.190) 7.480 3.772 ( 2.872 -2.872 4.000) 5.700 4.155 ( -3.759 3.759 -8.785) 10.268 4.651 ( 5.155 -5.155 -5.436) 9.094 4.921 ( -1.027 1.027 -17.227) 17.288 5.089 ( -10.117 10.117 -5.106) 15.192 5.510 ( 2.328 -2.328 -0.727) 3.372 5.603 ( 3.288 -3.288 0.447) 4.671 5.630 ( 3.493 -3.493 0.525) 4.967 5.702 ( -2.342 2.342 4.981) 5.982 7.321 ( 5.929 -5.929 -19.933) 21.624 7.413 ( 5.027 -5.027 -13.718) 15.451 7.503 ( 5.990 -5.990 -15.480) 17.646 7.675 ( -5.487 5.487 -14.781) 16.694 10.884 ( -1.118 1.118 -10.309) 10.430 12.339 ( -2.982 2.982 28.053) 28.368 12.339 ( -3.041 3.041 28.725) 29.045 14.166 ( 0.708 -0.708 2.970) 3.134 14.199 ( -2.026 2.026 3.660) 4.648 14.842 ( 2.517 -2.517 -18.108) 18.454 14.847 ( 2.119 -2.119 -18.312) 18.555 15.093 ( 2.569 -2.569 -10.026) 10.664 16.232 ( 0.595 -0.595 9.092) 9.131 16.291 ( 2.108 -2.108 8.345) 8.862 16.413 ( -4.169 4.169 12.598) 13.910 16.424 ( -3.818 3.818 10.279) 11.611 16.489 ( -1.746 1.746 11.277) 11.544 16.502 ( -2.615 2.615 10.586) 11.213 16.982 ( -2.681 2.681 6.698) 7.696 17.056 ( -0.299 0.299 7.086) 7.099 17.585 ( 0.621 -0.621 -11.782) 11.815 17.904 ( 4.560 -4.560 -14.682) 16.036 17.913 ( 2.957 -2.957 -3.459) 5.427 17.979 ( 0.035 -0.035 -11.747) 11.747 18.055 ( 0.602 -0.602 -12.031) 12.062 18.117 ( 0.646 -0.646 -9.892) 9.934 18.135 ( 0.207 -0.207 -9.479) 9.484 18.498 ( 3.130 -3.130 -7.655) 8.842 ======================= Grid point 22 (16/35) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( -0.348 0.348 1.876) 1.939 0.808 ( -0.943 0.943 2.776) 3.080 0.963 ( 0.317 -0.317 0.530) 0.694 1.811 ( -2.144 2.144 21.261) 21.476 1.815 ( -2.501 2.501 23.201) 23.469 3.122 ( 1.021 -1.021 -7.200) 7.343 3.231 ( -1.636 1.636 -1.377) 2.693 3.356 ( -2.244 2.244 3.792) 4.945 3.593 ( 5.099 -5.099 -1.393) 7.344 3.699 ( 6.128 -6.128 5.632) 10.336 3.777 ( -2.429 2.429 0.787) 3.524 3.979 ( -5.171 5.171 18.732) 20.109 4.238 ( -6.944 6.944 -1.057) 9.877 4.471 ( 1.505 -1.505 -8.454) 8.718 4.773 ( -2.739 2.739 -15.239) 15.723 5.325 ( -6.588 6.588 3.293) 9.882 5.450 ( 2.088 -2.088 0.142) 2.956 5.479 ( 8.425 -8.425 -0.674) 11.934 5.582 ( -0.101 0.101 6.332) 6.334 5.862 ( -3.529 3.529 10.158) 11.318 6.966 ( 4.617 -4.617 -19.392) 20.462 7.135 ( 9.191 -9.191 -16.021) 20.630 7.153 ( 4.391 -4.391 -8.290) 10.358 7.637 ( -5.845 5.845 -14.403) 16.607 10.810 ( -2.201 2.201 -8.735) 9.273 12.713 ( -1.457 1.457 24.536) 24.623 12.745 ( -2.553 2.553 27.555) 27.790 14.170 ( 1.243 -1.243 1.461) 2.285 14.310 ( -3.126 3.126 4.091) 6.023 14.570 ( 1.917 -1.917 -17.489) 17.698 14.574 ( 2.152 -2.152 -18.194) 18.447 14.914 ( 2.915 -2.915 -8.757) 9.679 16.310 ( 1.901 -1.901 8.893) 9.290 16.333 ( 2.323 -2.323 7.448) 8.140 16.616 ( -2.928 2.928 6.719) 7.892 16.645 ( -2.483 2.483 10.027) 10.625 16.686 ( -2.307 2.307 10.060) 10.576 16.711 ( -6.279 6.279 12.920) 15.677 17.150 ( -1.382 1.382 6.442) 6.733 17.166 ( -5.010 5.010 9.136) 11.562 17.409 ( 2.503 -2.503 -12.680) 13.165 17.626 ( 5.010 -5.010 -12.953) 14.764 17.739 ( 3.946 -3.946 -8.836) 10.451 17.863 ( 2.862 -2.862 -11.214) 11.922 17.893 ( 0.725 -0.725 -4.333) 4.453 18.014 ( -1.879 1.879 -10.663) 10.989 18.028 ( -0.477 0.477 -8.947) 8.972 18.333 ( 3.334 -3.334 -6.174) 7.769 ======================= Grid point 23 (17/35) ======================= q-point: ( 0.56 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( 0.229 -0.229 0.868) 0.926 0.850 ( 0.369 -0.369 2.783) 2.831 0.952 ( 0.130 -0.130 -1.209) 1.223 1.977 ( 5.827 -5.827 11.152) 13.866 2.052 ( 4.515 -4.515 17.218) 18.363 3.072 ( -3.691 3.691 -2.718) 5.886 3.141 ( 0.780 -0.780 -7.179) 7.263 3.459 ( -4.455 4.455 0.784) 6.349 3.462 ( 3.621 -3.621 -2.538) 5.716 3.628 ( 4.585 -4.585 4.242) 7.748 3.837 ( -1.356 1.356 0.190) 1.927 4.135 ( -0.695 0.695 -8.198) 8.257 4.406 ( -7.133 7.133 0.669) 10.110 4.456 ( 1.785 -1.785 4.668) 5.306 4.713 ( -5.936 5.936 -11.266) 14.050 5.267 ( 9.110 -9.110 5.653) 14.069 5.363 ( 2.120 -2.120 1.069) 3.184 5.431 ( 0.404 -0.404 1.813) 1.901 5.811 ( -4.068 4.068 13.821) 14.970 6.043 ( 2.902 -2.902 13.817) 14.414 6.694 ( -2.244 2.244 -18.545) 18.814 6.778 ( 2.583 -2.583 -15.486) 15.911 7.093 ( -2.046 2.046 3.640) 4.650 7.616 ( -6.569 6.569 -13.821) 16.653 10.791 ( -3.547 3.547 -5.911) 7.753 12.890 ( 6.860 -6.860 13.376) 16.523 13.008 ( 5.967 -5.967 19.498) 21.246 14.147 ( -0.018 0.018 -1.002) 1.002 14.377 ( -0.771 0.771 -7.841) 7.916 14.423 ( -3.080 3.080 -1.942) 4.769 14.423 ( -4.567 4.567 -9.833) 11.765 14.795 ( -0.414 0.414 -4.276) 4.316 16.346 ( 3.392 -3.392 7.784) 9.144 16.351 ( 3.182 -3.182 6.380) 7.808 16.688 ( 0.442 -0.442 0.286) 0.687 16.760 ( 1.438 -1.438 4.957) 5.358 16.778 ( 2.285 -2.285 4.200) 5.299 16.961 ( -1.656 1.656 4.996) 5.517 17.237 ( 0.370 -0.370 -3.920) 3.955 17.298 ( -4.644 4.644 7.140) 9.701 17.345 ( 2.266 -2.266 -5.429) 6.304 17.443 ( -4.220 4.220 6.955) 9.165 17.549 ( 6.422 -6.422 -3.740) 9.823 17.730 ( -2.598 2.598 -9.409) 10.101 17.848 ( -1.540 1.540 -3.524) 4.143 17.960 ( -3.655 3.655 -9.312) 10.651 17.964 ( -2.644 2.644 -7.267) 8.172 18.238 ( 0.031 -0.031 -2.440) 2.441 ======================= Grid point 24 (18/35) ======================= q-point: (-0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( 1.054 -1.054 0.145) 1.497 0.844 ( 2.409 -2.409 1.688) 3.802 0.940 ( -0.489 0.489 -1.380) 1.544 1.810 ( 12.810 -12.810 1.048) 18.146 1.944 ( 14.560 -14.560 4.609) 21.100 3.135 ( -2.647 2.647 -1.306) 3.964 3.227 ( -6.389 6.389 4.795) 10.229 3.370 ( 0.764 -0.764 -3.816) 3.966 3.470 ( 3.033 -3.033 -1.642) 4.592 3.697 ( -3.397 3.397 10.388) 11.445 3.829 ( 1.645 -1.645 -0.782) 2.454 3.985 ( 1.444 -1.444 -12.428) 12.595 4.221 ( 15.147 -15.147 -6.497) 22.384 4.554 ( -5.067 5.067 -0.104) 7.167 4.814 ( -10.504 10.504 -4.532) 15.530 5.273 ( -0.498 0.498 7.365) 7.399 5.334 ( 0.796 -0.796 0.712) 1.332 5.467 ( -1.098 1.098 2.318) 2.789 5.904 ( 6.630 -6.630 7.255) 11.856 5.906 ( 15.636 -15.636 3.798) 22.437 6.755 ( -15.620 15.620 -7.205) 23.235 6.810 ( -13.118 13.118 -3.600) 18.898 7.309 ( -7.191 7.191 12.550) 16.153 7.622 ( -7.496 7.496 -13.290) 17.000 10.839 ( -4.837 4.837 -2.706) 7.357 12.704 ( 15.030 -15.030 1.775) 21.329 12.874 ( 16.430 -16.430 5.299) 23.832 14.178 ( -0.158 0.158 3.533) 3.540 14.303 ( 1.137 -1.137 -6.041) 6.251 14.523 ( -8.607 8.607 -0.964) 12.210 14.556 ( -10.748 10.748 -0.940) 15.229 14.854 ( -5.575 5.575 0.411) 7.894 16.325 ( 4.468 -4.468 4.156) 7.563 16.333 ( 4.401 -4.401 5.524) 8.322 16.610 ( 3.934 -3.934 -3.138) 6.388 16.633 ( 7.351 -7.351 -5.383) 11.707 16.705 ( 4.996 -4.996 -0.413) 7.078 16.900 ( 9.470 -9.470 2.640) 13.651 17.068 ( 3.290 -3.290 -5.996) 7.589 17.341 ( 9.188 -9.188 -0.731) 13.015 17.486 ( -5.301 5.301 3.650) 8.339 17.499 ( -10.145 10.145 5.204) 15.262 17.694 ( -5.227 5.227 7.304) 10.392 17.768 ( -8.039 8.039 -3.635) 11.935 17.914 ( -4.935 4.935 1.467) 7.132 17.977 ( -5.952 5.952 -6.492) 10.630 17.996 ( -6.239 6.239 -5.031) 10.157 18.271 ( -3.577 3.577 0.194) 5.062 ======================= Grid point 25 (19/35) ======================= q-point: (-0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( 1.921 -1.921 -0.000) 2.716 0.788 ( 2.978 -2.978 -0.000) 4.211 0.937 ( 0.191 -0.191 -0.000) 0.270 1.486 ( 14.460 -14.460 -0.000) 20.450 1.585 ( 16.926 -16.926 -0.000) 23.937 3.041 ( 13.367 -13.367 -0.000) 18.903 3.276 ( 2.264 -2.264 -0.000) 3.202 3.383 ( 3.745 -3.745 -0.000) 5.296 3.460 ( -7.051 7.051 0.000) 9.971 3.742 ( 9.542 -9.542 -0.000) 13.495 3.763 ( 3.130 -3.130 -0.000) 4.426 3.812 ( 7.167 -7.167 -0.000) 10.136 4.032 ( -11.086 11.086 0.000) 15.678 4.647 ( -2.670 2.670 0.000) 3.776 5.049 ( -10.982 10.982 0.000) 15.530 5.348 ( -2.158 2.158 0.000) 3.052 5.357 ( -2.116 2.116 0.000) 2.992 5.517 ( -1.599 1.599 0.000) 2.262 5.582 ( 11.597 -11.597 -0.000) 16.401 5.786 ( 5.432 -5.432 -0.000) 7.682 7.114 ( -16.481 16.481 0.000) 23.307 7.145 ( -15.646 15.646 0.000) 22.127 7.638 ( -7.783 7.783 0.000) 11.007 7.665 ( -8.494 8.494 0.000) 12.013 10.945 ( -5.444 5.444 0.000) 7.698 12.322 ( 17.227 -17.227 -0.000) 24.363 12.471 ( 19.185 -19.185 -0.000) 27.132 14.187 ( 2.997 -2.997 -0.000) 4.238 14.210 ( 1.307 -1.307 -0.000) 1.848 14.775 ( -11.932 11.932 0.000) 16.875 14.824 ( -11.604 11.604 0.000) 16.411 15.012 ( -7.131 7.131 0.000) 10.085 16.235 ( 5.176 -5.176 -0.000) 7.320 16.264 ( 4.534 -4.534 -0.000) 6.412 16.409 ( 7.818 -7.818 -0.000) 11.056 16.481 ( 5.126 -5.126 -0.000) 7.250 16.563 ( 6.550 -6.550 -0.000) 9.263 16.631 ( 12.292 -12.292 -0.000) 17.383 16.997 ( 2.114 -2.114 -0.000) 2.989 17.125 ( 8.534 -8.534 -0.000) 12.068 17.631 ( -5.735 5.735 0.000) 8.111 17.785 ( -11.141 11.141 0.000) 15.756 17.808 ( -3.520 3.520 0.000) 4.978 17.987 ( -8.965 8.965 0.000) 12.679 18.052 ( -5.477 5.477 0.000) 7.746 18.090 ( -6.931 6.931 0.000) 9.802 18.130 ( -6.966 6.966 0.000) 9.851 18.391 ( -6.209 6.209 0.000) 8.781 ======================= Grid point 30 (20/35) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( -0.000 0.000 2.498) 2.498 0.769 ( -0.000 0.000 2.498) 2.498 0.979 ( -0.000 0.000 1.888) 1.888 1.729 ( -0.000 0.000 25.993) 25.993 1.729 ( -0.000 0.000 25.993) 25.993 3.156 ( 0.000 -0.000 -7.801) 7.801 3.156 ( 0.000 -0.000 -7.801) 7.801 3.257 ( -0.000 0.000 25.194) 25.194 3.638 ( -0.000 0.000 1.338) 1.338 3.907 ( -0.000 0.000 19.890) 19.890 3.915 ( -0.000 0.000 8.836) 8.836 3.915 ( -0.000 0.000 8.836) 8.836 3.965 ( 0.000 -0.000 -11.567) 11.567 4.712 ( 0.000 -0.000 -16.329) 16.329 4.712 ( 0.000 -0.000 -16.329) 16.329 4.826 ( -0.000 0.000 4.598) 4.598 5.535 ( 0.000 -0.000 -0.609) 0.609 5.615 ( 0.000 -0.000 -2.623) 2.623 5.708 ( -0.000 0.000 3.870) 3.870 5.708 ( -0.000 0.000 3.870) 3.870 7.134 ( 0.000 -0.000 -23.925) 23.925 7.360 ( 0.000 -0.000 -10.771) 10.771 7.399 ( 0.000 -0.000 -14.731) 14.731 7.399 ( 0.000 -0.000 -14.731) 14.731 10.755 ( 0.000 -0.000 -9.249) 9.249 12.652 ( -0.000 0.000 30.607) 30.607 12.652 ( -0.000 0.000 30.607) 30.607 14.182 ( -0.000 0.000 0.821) 0.821 14.254 ( -0.000 0.000 7.100) 7.100 14.638 ( 0.000 -0.000 -21.548) 21.548 14.638 ( 0.000 -0.000 -21.548) 21.548 14.997 ( 0.000 -0.000 -11.179) 11.179 16.361 ( -0.000 0.000 10.866) 10.866 16.404 ( -0.000 0.000 5.422) 5.422 16.511 ( -0.000 0.000 13.155) 13.155 16.511 ( -0.000 0.000 13.155) 13.155 16.614 ( -0.000 0.000 13.015) 13.015 16.614 ( -0.000 0.000 13.015) 13.015 17.033 ( -0.000 0.000 8.051) 8.051 17.140 ( -0.000 0.000 7.298) 7.298 17.447 ( 0.000 -0.000 -12.771) 12.771 17.785 ( 0.000 -0.000 -17.152) 17.152 17.785 ( 0.000 -0.000 -17.152) 17.152 17.880 ( 0.000 -0.000 -13.558) 13.558 17.944 ( 0.000 -0.000 -0.525) 0.525 18.023 ( 0.000 -0.000 -9.970) 9.970 18.023 ( 0.000 -0.000 -9.970) 9.970 18.443 ( 0.000 -0.000 -7.910) 7.910 ======================= Grid point 31 (21/35) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( -0.147 0.147 1.652) 1.665 0.808 ( -1.101 1.101 1.798) 2.378 0.988 ( 0.733 -0.733 1.090) 1.505 2.046 ( -0.989 0.989 24.819) 24.859 2.054 ( -1.734 1.734 25.757) 25.874 3.025 ( 0.539 -0.539 -12.882) 12.905 3.067 ( -2.725 2.725 -13.445) 13.986 3.444 ( 1.432 -1.432 8.586) 8.822 3.666 ( 0.333 -0.333 0.384) 0.608 3.759 ( 3.582 -3.582 -4.171) 6.562 3.928 ( 6.778 -6.778 7.535) 12.193 4.110 ( -5.529 5.529 4.933) 9.245 4.189 ( 1.132 -1.132 21.623) 21.682 4.428 ( 3.065 -3.065 -7.869) 8.984 4.553 ( -1.586 1.586 -13.791) 13.972 5.102 ( -13.594 13.594 2.824) 19.431 5.493 ( 2.181 -2.181 -0.638) 3.150 5.576 ( 0.568 -0.568 -0.899) 1.206 5.703 ( 4.280 -4.280 3.658) 7.072 5.836 ( -5.931 5.931 5.965) 10.292 6.824 ( 3.198 -3.198 -20.777) 21.263 7.159 ( 6.799 -6.799 -12.757) 15.975 7.162 ( 3.736 -3.736 -7.052) 8.812 7.339 ( -4.823 4.823 -12.945) 14.632 10.675 ( -1.298 1.298 -6.888) 7.128 13.010 ( -0.026 0.026 28.754) 28.754 13.033 ( -1.863 1.863 30.186) 30.300 14.186 ( 0.635 -0.635 -1.960) 2.156 14.333 ( 0.121 -0.121 1.367) 1.378 14.365 ( 0.575 -0.575 -22.545) 22.559 14.379 ( -0.163 0.163 -14.961) 14.963 14.851 ( 1.326 -1.326 -10.332) 10.501 16.447 ( 0.984 -0.984 4.677) 4.880 16.470 ( 1.596 -1.596 10.719) 10.954 16.668 ( -0.695 0.695 9.502) 9.553 16.701 ( -3.188 3.188 10.772) 11.677 16.781 ( -1.160 1.160 14.255) 14.349 16.787 ( -1.066 1.066 13.880) 13.962 17.177 ( -3.251 3.251 9.850) 10.871 17.211 ( 0.368 -0.368 5.581) 5.605 17.297 ( 0.407 -0.407 -12.126) 12.139 17.536 ( 2.663 -2.663 -16.609) 17.031 17.596 ( -1.221 1.221 -16.369) 16.460 17.756 ( -1.643 1.643 -13.129) 13.333 17.879 ( 2.096 -2.096 -9.697) 10.139 17.900 ( 1.106 -1.106 -5.096) 5.330 17.932 ( 0.398 -0.398 -3.819) 3.861 18.327 ( 2.348 -2.348 -6.287) 7.110 ======================= Grid point 32 (22/35) ======================= q-point: ( 0.56 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( 0.050 -0.050 0.698) 0.702 0.857 ( -1.547 1.547 1.216) 2.503 0.968 ( 1.583 -1.583 0.008) 2.239 2.265 ( 5.272 -5.272 15.268) 16.991 2.362 ( 1.657 -1.657 22.320) 22.443 2.904 ( -4.422 4.422 -9.710) 11.550 2.952 ( -3.779 3.779 -17.584) 18.378 3.446 ( 1.875 -1.875 2.281) 3.498 3.541 ( 5.423 -5.423 -2.029) 7.933 3.784 ( -3.281 3.281 0.082) 4.640 3.815 ( 7.476 -7.476 4.298) 11.413 4.120 ( 4.520 -4.520 -4.900) 8.054 4.293 ( -5.181 5.181 5.192) 8.980 4.474 ( -3.931 3.931 -10.121) 11.547 4.553 ( -1.021 1.021 9.982) 10.086 5.326 ( -2.607 2.607 -1.665) 4.045 5.450 ( 0.831 -0.831 -0.032) 1.175 5.567 ( 7.976 -7.976 4.489) 12.140 5.764 ( -12.210 12.210 9.074) 19.507 6.103 ( -9.305 9.305 8.603) 15.721 6.508 ( 5.551 -5.551 -16.751) 18.500 6.796 ( 12.344 -12.344 -10.899) 20.580 7.100 ( -1.090 1.090 3.908) 4.201 7.308 ( -5.415 5.415 -12.790) 14.908 10.660 ( -2.672 2.672 -3.574) 5.201 13.230 ( 6.625 -6.625 16.905) 19.327 13.381 ( 3.006 -3.006 25.810) 26.158 14.005 ( -1.242 1.242 -19.575) 19.654 14.170 ( -4.821 4.821 -14.183) 15.737 14.281 ( -1.506 1.506 -2.079) 2.976 14.421 ( 0.262 -0.262 4.335) 4.351 14.728 ( 0.014 -0.014 -6.126) 6.126 16.467 ( 1.440 -1.440 3.313) 3.889 16.523 ( 3.382 -3.382 7.735) 9.095 16.730 ( 1.621 -1.621 2.992) 3.769 16.856 ( -0.666 0.666 6.877) 6.941 16.910 ( 3.221 -3.221 7.158) 8.485 16.965 ( -0.376 0.376 4.470) 4.501 17.177 ( -1.903 1.903 -2.054) 3.386 17.291 ( -2.862 2.862 6.090) 7.313 17.342 ( 0.747 -0.747 -8.408) 8.474 17.390 ( -5.337 5.337 5.643) 9.424 17.490 ( -3.446 3.446 -10.661) 11.722 17.628 ( 2.067 -2.067 -5.778) 6.475 17.753 ( -2.584 2.584 -11.141) 11.724 17.838 ( 0.941 -0.941 -1.705) 2.163 17.865 ( 1.437 -1.437 -3.593) 4.128 18.222 ( 1.422 -1.422 -2.757) 3.413 ======================= Grid point 33 (23/35) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( 0.503 -0.503 -0.000) 0.712 0.903 ( -1.511 1.511 0.000) 2.137 0.917 ( 2.463 -2.463 -0.000) 3.483 2.119 ( 12.116 -12.116 -0.000) 17.135 2.316 ( 12.912 -12.912 -0.000) 18.260 2.988 ( -7.717 7.717 0.000) 10.914 3.044 ( -9.626 9.626 0.000) 13.614 3.418 ( 4.099 -4.099 -0.000) 5.797 3.463 ( -1.818 1.818 0.000) 2.570 3.723 ( 2.141 -2.141 -0.000) 3.028 3.838 ( -0.896 0.896 0.000) 1.267 3.979 ( 4.531 -4.531 -0.000) 6.407 4.444 ( -4.450 4.450 0.000) 6.293 4.514 ( 9.085 -9.085 -0.000) 12.848 4.551 ( -8.792 8.792 0.000) 12.434 5.328 ( 0.228 -0.228 -0.000) 0.322 5.409 ( 6.497 -6.497 -0.000) 9.188 5.453 ( -0.782 0.782 0.000) 1.106 6.175 ( 10.163 -10.163 -0.000) 14.373 6.268 ( -19.420 19.420 0.000) 27.464 6.345 ( 17.829 -17.829 -0.000) 25.214 6.456 ( -13.661 13.661 0.000) 19.320 7.292 ( -6.620 6.620 0.000) 9.363 7.301 ( -6.078 6.078 0.000) 8.596 10.717 ( -4.006 4.006 0.000) 5.666 13.065 ( 13.684 -13.684 -0.000) 19.352 13.292 ( 15.131 -15.131 -0.000) 21.398 14.058 ( -10.209 10.209 0.000) 14.438 14.286 ( 0.536 -0.536 -0.000) 0.757 14.291 ( -10.443 10.443 0.000) 14.769 14.426 ( -0.004 0.004 0.000) 0.005 14.742 ( -3.685 3.685 0.000) 5.212 16.443 ( 2.869 -2.869 -0.000) 4.058 16.479 ( 4.451 -4.451 -0.000) 6.295 16.678 ( 3.469 -3.469 -0.000) 4.905 16.775 ( 7.586 -7.586 -0.000) 10.728 16.828 ( 5.435 -5.435 -0.000) 7.686 17.001 ( -2.250 2.250 0.000) 3.181 17.189 ( 9.280 -9.280 -0.000) 13.124 17.333 ( -7.144 7.144 0.000) 10.102 17.418 ( -3.130 3.130 0.000) 4.426 17.488 ( 1.510 -1.510 -0.000) 2.135 17.538 ( -8.168 8.168 0.000) 11.551 17.654 ( -2.925 2.925 0.000) 4.137 17.772 ( -6.410 6.410 0.000) 9.066 17.793 ( -2.369 2.369 0.000) 3.350 17.869 ( -2.466 2.466 0.000) 3.488 18.210 ( -1.443 1.443 0.000) 2.041 ======================= Grid point 40 (24/35) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( -0.000 0.000 0.915) 0.915 0.809 ( -0.000 0.000 0.915) 0.915 1.009 ( -0.000 0.000 0.683) 0.683 2.327 ( -0.000 0.000 24.817) 24.817 2.327 ( -0.000 0.000 24.817) 24.817 2.847 ( 0.000 -0.000 -18.547) 18.547 2.847 ( 0.000 -0.000 -18.547) 18.547 3.544 ( -0.000 0.000 4.131) 4.131 3.661 ( -0.000 0.000 0.527) 0.527 3.765 ( 0.000 -0.000 -4.808) 4.808 4.130 ( -0.000 0.000 9.529) 9.529 4.130 ( -0.000 0.000 9.529) 9.529 4.384 ( 0.000 -0.000 -11.756) 11.756 4.384 ( 0.000 -0.000 -11.756) 11.756 4.458 ( -0.000 0.000 18.820) 18.820 4.907 ( -0.000 0.000 1.951) 1.951 5.524 ( 0.000 -0.000 -0.261) 0.261 5.552 ( 0.000 -0.000 -2.501) 2.501 5.795 ( -0.000 0.000 2.680) 2.680 5.795 ( -0.000 0.000 2.680) 2.680 6.647 ( 0.000 -0.000 -14.242) 14.242 7.129 ( 0.000 -0.000 -6.936) 6.936 7.129 ( 0.000 -0.000 -6.936) 6.936 7.177 ( 0.000 -0.000 -4.316) 4.316 10.598 ( 0.000 -0.000 -3.707) 3.707 13.350 ( -0.000 0.000 27.813) 27.813 13.350 ( -0.000 0.000 27.813) 27.813 14.090 ( 0.000 -0.000 -24.369) 24.369 14.090 ( 0.000 -0.000 -24.369) 24.369 14.196 ( -0.000 0.000 0.317) 0.317 14.435 ( -0.000 0.000 7.658) 7.658 14.747 ( 0.000 -0.000 -9.245) 9.245 16.494 ( -0.000 0.000 2.046) 2.046 16.608 ( -0.000 0.000 8.648) 8.648 16.768 ( -0.000 0.000 6.966) 6.966 16.768 ( -0.000 0.000 6.966) 6.966 16.950 ( -0.000 0.000 16.009) 16.009 16.950 ( -0.000 0.000 16.009) 16.009 17.168 ( 0.000 -0.000 -9.403) 9.403 17.259 ( -0.000 0.000 11.196) 11.196 17.277 ( -0.000 0.000 3.645) 3.645 17.371 ( 0.000 -0.000 -17.834) 17.834 17.371 ( 0.000 -0.000 -17.834) 17.834 17.561 ( 0.000 -0.000 -13.365) 13.365 17.825 ( 0.000 -0.000 -5.610) 5.610 17.825 ( 0.000 -0.000 -5.610) 5.610 17.935 ( 0.000 -0.000 -0.192) 0.192 18.295 ( 0.000 -0.000 -3.921) 3.921 ======================= Grid point 41 (25/35) ======================= q-point: (-0.44 -0.56 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( -0.037 0.037 0.000) 0.052 0.829 ( -1.171 1.171 0.000) 1.656 1.001 ( 0.999 -0.999 -0.000) 1.413 2.527 ( 4.665 -4.665 -0.000) 6.597 2.618 ( 1.261 -1.261 -0.000) 1.783 2.642 ( -5.080 5.080 0.000) 7.184 2.685 ( -4.636 4.636 0.000) 6.557 3.531 ( 2.925 -2.925 -0.000) 4.136 3.653 ( 4.193 -4.193 -0.000) 5.930 3.712 ( -1.783 1.783 0.000) 2.522 4.082 ( 11.994 -11.994 -0.000) 16.962 4.179 ( 3.340 -3.340 -0.000) 4.724 4.275 ( -3.906 3.906 0.000) 5.524 4.298 ( -1.628 1.628 0.000) 2.303 4.598 ( -1.476 1.476 0.000) 2.087 5.137 ( -12.790 12.790 0.000) 18.088 5.485 ( 2.183 -2.183 -0.000) 3.088 5.573 ( -4.599 4.599 0.000) 6.504 5.753 ( 4.934 -4.934 -0.000) 6.978 5.922 ( -8.301 8.301 0.000) 11.739 6.528 ( 3.162 -3.162 -0.000) 4.472 6.992 ( 8.071 -8.071 -0.000) 11.413 7.111 ( -2.015 2.015 0.000) 2.849 7.143 ( 0.186 -0.186 -0.000) 0.263 10.592 ( -1.348 1.348 0.000) 1.906 13.515 ( 5.129 -5.129 -0.000) 7.254 13.640 ( -5.495 5.495 0.000) 7.771 13.806 ( 6.455 -6.455 -0.000) 9.129 13.935 ( -4.216 4.216 0.000) 5.963 14.227 ( -2.041 2.041 0.000) 2.886 14.481 ( 0.970 -0.970 -0.000) 1.372 14.679 ( 0.052 -0.052 -0.000) 0.074 16.502 ( 0.339 -0.339 -0.000) 0.479 16.641 ( 2.032 -2.032 -0.000) 2.874 16.794 ( 1.353 -1.353 -0.000) 1.913 16.839 ( -2.361 2.361 0.000) 3.339 17.062 ( 3.621 -3.621 -0.000) 5.121 17.100 ( 3.380 -3.380 -0.000) 4.780 17.151 ( 0.417 -0.417 -0.000) 0.590 17.152 ( -3.717 3.717 0.000) 5.256 17.256 ( -4.430 4.430 0.000) 6.265 17.317 ( -1.409 1.409 0.000) 1.992 17.394 ( -1.643 1.643 0.000) 2.324 17.506 ( -4.831 4.831 0.000) 6.833 17.743 ( 3.874 -3.874 -0.000) 5.479 17.800 ( -0.727 0.727 0.000) 1.028 17.916 ( 1.734 -1.734 -0.000) 2.452 18.246 ( 1.885 -1.885 -0.000) 2.666 ======================= Grid point 104 (26/35) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( -0.000 1.460 3.509) 3.801 0.724 ( -0.000 2.274 3.460) 4.140 0.930 ( -0.000 0.368 1.805) 1.842 1.232 ( -0.000 7.356 20.844) 22.104 1.266 ( -0.000 9.994 21.675) 23.868 2.617 ( -0.000 18.006 37.094) 41.233 3.236 ( -0.000 0.785 1.208) 1.440 3.280 ( -0.000 3.810 0.739) 3.881 3.626 ( -0.000 1.302 4.141) 4.341 3.632 ( 0.000 -6.891 1.502) 7.053 3.667 ( -0.000 3.558 3.152) 4.753 3.750 ( -0.000 1.508 6.775) 6.941 4.236 ( 0.000 -4.481 -11.126) 11.995 4.661 ( 0.000 -1.201 -0.341) 1.248 5.136 ( 0.000 1.049 -16.837) 16.870 5.247 ( -0.000 9.291 -8.185) 12.382 5.483 ( 0.000 -5.938 -0.486) 5.958 5.559 ( 0.000 -5.757 3.920) 6.965 5.581 ( 0.000 -4.228 0.297) 4.238 5.695 ( -0.000 2.690 1.687) 3.175 7.461 ( 0.000 -12.444 -14.043) 18.763 7.471 ( 0.000 -11.965 -17.893) 21.525 7.754 ( 0.000 -1.983 -11.776) 11.942 7.778 ( 0.000 -1.151 -13.432) 13.481 11.005 ( 0.000 0.079 -9.623) 9.623 12.044 ( -0.000 6.667 24.736) 25.619 12.110 ( -0.000 11.199 24.524) 26.960 14.134 ( -0.000 1.519 4.309) 4.569 14.177 ( -0.000 1.233 1.128) 1.671 14.994 ( 0.000 -6.616 -14.799) 16.211 15.017 ( 0.000 -5.029 -15.029) 15.848 15.168 ( 0.000 -5.793 -8.443) 10.239 16.150 ( -0.000 1.933 7.004) 7.266 16.207 ( -0.000 0.366 7.491) 7.500 16.270 ( -0.000 4.066 10.137) 10.922 16.378 ( -0.000 8.638 10.355) 13.485 16.382 ( -0.000 3.286 8.672) 9.274 16.422 ( -0.000 5.689 9.305) 10.906 16.939 ( -0.000 3.676 4.776) 6.027 16.987 ( -0.000 2.198 6.732) 7.082 17.706 ( 0.000 -1.441 -9.847) 9.952 17.907 ( 0.000 -4.013 -0.955) 4.125 18.011 ( 0.000 -8.134 -12.688) 15.071 18.116 ( 0.000 -2.590 -11.604) 11.890 18.182 ( 0.000 -5.051 -7.990) 9.453 18.190 ( 0.000 -1.735 -10.286) 10.431 18.229 ( 0.000 -1.536 -7.874) 8.022 18.545 ( 0.000 -6.201 -6.914) 9.287 ======================= Grid point 105 (27/35) ======================= q-point: ( 0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( -0.145 1.143 2.232) 2.511 0.788 ( 0.202 2.217 2.961) 3.704 0.949 ( -0.621 -0.278 0.689) 0.968 1.575 ( -2.026 7.281 20.062) 21.438 1.644 ( 0.032 10.714 20.770) 23.371 3.117 ( -4.396 4.501 9.988) 11.805 3.248 ( 3.253 3.657 1.072) 5.011 3.339 ( -1.493 3.928 1.084) 4.339 3.522 ( 1.164 -9.347 0.343) 9.425 3.711 ( 4.917 3.569 2.503) 6.571 3.786 ( 2.351 0.677 2.935) 3.821 3.821 ( -2.511 7.513 13.105) 15.313 4.138 ( -14.179 -4.576 -5.253) 15.798 4.597 ( 1.309 0.369 -6.910) 7.043 4.949 ( -1.707 -0.615 -16.554) 16.653 5.330 ( -0.026 4.316 1.236) 4.490 5.392 ( 1.708 -7.211 -0.235) 7.414 5.517 ( 3.390 -3.114 0.779) 4.669 5.578 ( 3.633 5.806 6.038) 9.130 5.781 ( 0.517 4.468 7.392) 8.653 7.108 ( 1.071 -12.015 -17.678) 21.402 7.130 ( -0.612 -15.152 -13.732) 20.458 7.434 ( 13.881 -3.550 -13.015) 19.357 7.726 ( -10.435 -1.204 -12.321) 16.191 10.903 ( -1.823 -0.465 -8.883) 9.080 12.436 ( -2.229 7.583 24.170) 25.430 12.536 ( 0.715 12.060 24.012) 26.879 14.165 ( 2.966 0.516 2.416) 3.860 14.255 ( -4.544 2.542 3.001) 6.009 14.722 ( 0.971 -7.399 -15.475) 17.180 14.754 ( 1.721 -6.153 -15.914) 17.148 14.990 ( 1.696 -5.732 -8.131) 10.092 16.245 ( 2.541 2.113 7.147) 7.874 16.272 ( 3.683 0.745 7.078) 8.014 16.490 ( -6.538 4.722 10.170) 12.980 16.533 ( -2.969 2.746 8.097) 9.051 16.587 ( -2.147 5.470 7.228) 9.315 16.649 ( -0.757 10.314 12.588) 16.291 17.036 ( -2.810 0.730 4.780) 5.592 17.136 ( -0.579 7.493 8.617) 11.433 17.556 ( 2.170 -1.875 -10.967) 11.336 17.736 ( 3.510 -9.181 -12.014) 15.523 17.817 ( 4.120 -5.083 -3.533) 7.436 17.936 ( 0.577 -5.093 -10.057) 11.288 17.991 ( 2.967 -2.944 -9.275) 10.173 18.082 ( -4.043 -3.083 -8.989) 10.328 18.117 ( -1.385 -2.351 -8.360) 8.794 18.379 ( 1.531 -5.903 -6.505) 8.917 ======================= Grid point 106 (28/35) ======================= q-point: ( 0.56 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( 0.330 0.434 1.177) 1.297 0.831 ( 1.433 1.016 2.536) 3.085 0.955 ( -1.011 -0.308 -0.577) 1.204 1.861 ( 2.632 3.641 15.278) 15.925 1.931 ( 6.694 5.643 15.510) 17.811 3.118 ( -0.366 0.712 -3.882) 3.964 3.187 ( 2.731 -4.997 -4.420) 7.209 3.423 ( -3.243 0.821 1.998) 3.897 3.498 ( -1.114 1.637 1.345) 2.394 3.599 ( 6.802 -4.064 -0.833) 7.967 3.833 ( -1.405 1.644 0.580) 2.239 4.112 ( -12.124 2.929 -0.723) 12.494 4.333 ( -6.836 6.001 9.466) 13.128 4.512 ( 0.493 0.955 -6.047) 6.142 4.808 ( -7.051 -1.114 -13.135) 14.950 5.227 ( 11.120 -7.021 4.071) 13.767 5.354 ( 2.003 -1.427 3.332) 4.142 5.450 ( 4.553 -1.063 1.497) 4.909 5.743 ( 3.475 9.539 5.502) 11.547 5.941 ( 4.644 3.956 13.748) 15.040 6.783 ( -5.466 -8.914 -16.896) 19.870 6.897 ( -4.963 -7.786 -7.493) 11.891 7.133 ( 7.971 -1.105 -7.949) 11.311 7.700 ( -10.866 -0.483 -11.609) 15.908 10.841 ( -4.248 -0.279 -6.852) 8.067 12.758 ( 3.970 3.730 17.436) 18.267 12.861 ( 7.866 6.238 18.592) 21.130 14.151 ( 1.995 -0.413 0.629) 2.132 14.370 ( -5.030 1.607 1.370) 5.455 14.497 ( -2.154 -3.560 -11.401) 12.136 14.521 ( -2.263 -3.046 -11.696) 12.296 14.836 ( 0.411 -3.111 -5.345) 6.198 16.298 ( 5.126 0.960 6.459) 8.301 16.305 ( 4.891 0.205 6.088) 7.812 16.674 ( -2.585 0.808 4.859) 5.563 16.686 ( -0.982 3.152 4.078) 5.246 16.737 ( -0.605 2.424 6.732) 7.181 16.899 ( -1.185 6.762 8.899) 11.239 17.172 ( -7.420 2.686 6.666) 10.330 17.338 ( 2.819 1.760 -3.237) 4.639 17.364 ( 0.214 4.762 1.020) 4.875 17.462 ( 4.826 -8.034 -8.117) 12.398 17.606 ( 8.869 -7.289 -4.894) 12.479 17.800 ( -3.928 -2.866 -7.662) 9.075 17.875 ( -1.618 -0.819 -5.652) 5.936 18.013 ( -5.233 -1.414 -7.427) 9.195 18.033 ( -4.203 -1.409 -6.776) 8.097 18.257 ( -0.104 -2.237 -3.818) 4.427 ======================= Grid point 114 (29/35) ======================= q-point: ( 0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( -0.000 0.722 2.248) 2.361 0.793 ( -0.000 1.988 2.450) 3.156 0.967 ( -0.000 -0.961 1.299) 1.616 1.765 ( -0.000 3.226 24.459) 24.671 1.809 ( -0.000 6.695 24.601) 25.496 3.134 ( 0.000 -0.927 -4.015) 4.120 3.209 ( 0.000 4.139 -7.855) 8.879 3.318 ( -0.000 2.979 12.637) 12.984 3.667 ( 0.000 -12.161 0.788) 12.187 3.688 ( -0.000 4.143 1.499) 4.406 3.889 ( -0.000 -0.487 10.975) 10.986 3.992 ( -0.000 6.590 20.144) 21.195 4.000 ( 0.000 -6.440 -7.877) 10.175 4.520 ( 0.000 -2.715 -9.841) 10.209 4.740 ( 0.000 1.472 -16.174) 16.241 5.202 ( -0.000 17.958 3.168) 18.235 5.461 ( 0.000 -5.265 -1.042) 5.368 5.575 ( 0.000 -2.818 -0.502) 2.862 5.673 ( -0.000 -1.579 5.571) 5.790 5.782 ( -0.000 5.459 5.370) 7.658 7.017 ( 0.000 -8.794 -20.536) 22.339 7.150 ( 0.000 -13.575 -11.553) 17.826 7.424 ( 0.000 0.919 -15.770) 15.796 7.448 ( 0.000 0.206 -13.694) 13.695 10.778 ( 0.000 1.399 -9.027) 9.134 12.679 ( -0.000 2.739 29.003) 29.132 12.736 ( -0.000 7.076 28.498) 29.364 14.197 ( -0.000 1.009 0.196) 1.028 14.258 ( -0.000 0.296 6.192) 6.199 14.589 ( 0.000 -4.016 -19.665) 20.071 14.605 ( 0.000 -2.927 -20.208) 20.419 14.950 ( 0.000 -3.751 -9.969) 10.651 16.347 ( -0.000 -0.118 9.414) 9.414 16.384 ( -0.000 -0.474 7.162) 7.178 16.539 ( -0.000 2.422 12.556) 12.788 16.610 ( -0.000 -0.058 10.794) 10.794 16.611 ( -0.000 5.035 9.430) 10.690 16.694 ( -0.000 7.667 13.891) 15.866 17.077 ( -0.000 0.786 6.786) 6.831 17.160 ( -0.000 4.363 7.974) 9.089 17.444 ( 0.000 -0.171 -12.179) 12.180 17.680 ( 0.000 -6.561 -15.439) 16.775 17.788 ( 0.000 -0.116 -14.256) 14.256 17.898 ( 0.000 -4.132 -2.461) 4.809 17.918 ( 0.000 -0.033 -12.537) 12.537 17.979 ( 0.000 -3.246 -8.450) 9.052 18.014 ( 0.000 -0.312 -10.067) 10.072 18.376 ( 0.000 -5.234 -7.228) 8.924 ======================= Grid point 115 (30/35) ======================= q-point: ( 0.56 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( 0.316 0.477 1.326) 1.444 0.847 ( -0.352 2.165 1.980) 2.955 0.958 ( 0.252 -1.698 0.137) 1.722 2.072 ( 1.611 1.920 21.716) 21.860 2.149 ( 3.414 5.531 22.161) 23.095 3.022 ( -1.001 0.029 -10.793) 10.840 3.139 ( -0.663 1.771 -12.569) 12.710 3.410 ( 0.514 -0.217 4.180) 4.217 3.543 ( 1.406 -6.634 -0.142) 6.783 3.723 ( 4.005 -7.293 -1.294) 8.421 3.791 ( -1.725 0.746 -1.133) 2.195 4.021 ( -6.803 -4.116 2.870) 8.453 4.342 ( 1.442 8.322 11.552) 14.310 4.449 ( -2.057 3.072 1.539) 4.005 4.596 ( -2.810 0.823 -12.469) 12.808 5.386 ( 1.653 -2.415 0.552) 2.978 5.425 ( 1.770 4.027 3.311) 5.505 5.558 ( 3.540 -1.728 5.362) 6.653 5.714 ( 2.796 9.082 4.472) 10.503 5.993 ( -6.926 8.376 9.506) 14.439 6.676 ( 2.132 -9.873 -18.258) 20.866 6.877 ( -0.529 -12.907 -8.291) 15.349 7.143 ( 9.334 -0.861 -9.380) 13.261 7.408 ( -10.927 1.195 -14.052) 17.840 10.715 ( -2.118 1.423 -6.422) 6.910 13.019 ( 3.168 1.281 24.536) 24.772 13.120 ( 3.152 5.359 25.682) 26.424 14.149 ( 0.171 -2.642 -8.652) 9.048 14.307 ( -3.276 -1.896 -9.468) 10.197 14.367 ( -0.199 -0.365 -10.303) 10.311 14.380 ( -1.231 0.818 -4.737) 4.962 14.799 ( 0.318 -2.797 -7.849) 8.339 16.419 ( 2.103 -0.629 5.859) 6.256 16.449 ( 4.282 -0.148 8.581) 9.591 16.701 ( 0.901 2.038 6.360) 6.739 16.738 ( -1.885 -0.995 9.519) 9.755 16.779 ( -4.066 2.742 9.616) 10.794 16.941 ( 3.069 7.560 11.292) 13.931 17.156 ( -6.080 -1.320 5.276) 8.157 17.288 ( 3.568 -0.264 -10.584) 11.172 17.341 ( -0.560 7.633 8.002) 11.073 17.451 ( -0.727 -4.024 -11.207) 11.930 17.625 ( 1.076 -0.360 -11.855) 11.910 17.732 ( 2.955 -3.109 -9.639) 10.550 17.811 ( -2.123 -3.976 -5.158) 6.850 17.893 ( -1.726 -1.329 -5.449) 5.868 17.910 ( -1.379 0.551 -8.638) 8.765 18.239 ( -0.002 -4.244 -5.093) 6.629 ======================= Grid point 116 (31/35) ======================= q-point: (-0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( 0.854 -0.045 0.476) 0.979 0.887 ( 0.971 0.010 2.196) 2.401 0.930 ( -0.096 -0.523 -1.497) 1.589 2.145 ( 14.989 -4.410 7.153) 17.184 2.281 ( 13.325 -5.157 12.390) 18.912 3.004 ( -8.859 2.325 -7.796) 12.027 3.068 ( -5.035 6.415 -1.499) 8.291 3.442 ( 3.271 -2.035 -1.397) 4.098 3.473 ( -0.795 2.820 -1.287) 3.201 3.619 ( -4.472 -5.586 2.286) 7.512 3.832 ( -1.036 0.180 -0.297) 1.092 4.006 ( 0.497 -2.944 -4.125) 5.092 4.427 ( -3.011 2.747 0.979) 4.191 4.531 ( 7.757 -3.482 2.146) 8.769 4.565 ( -8.869 3.242 -6.430) 11.424 5.350 ( 3.314 -1.824 3.938) 5.460 5.415 ( 6.486 2.576 0.854) 7.031 5.517 ( 7.888 1.253 3.108) 8.570 5.930 ( -5.238 -3.014 12.909) 14.253 6.255 ( 12.467 -8.467 5.645) 16.093 6.386 ( -16.481 8.313 -9.527) 20.773 6.658 ( 1.872 4.157 -13.836) 14.567 7.125 ( -7.115 0.832 7.843) 10.622 7.396 ( -11.421 2.191 -13.632) 17.919 10.716 ( -4.743 1.501 -3.111) 5.867 13.089 ( 16.755 -4.863 8.974) 19.619 13.262 ( 15.944 -6.322 13.102) 21.584 14.071 ( -9.705 3.708 -7.311) 12.703 14.256 ( -11.075 2.615 -6.755) 13.234 14.331 ( -0.648 2.354 -1.593) 2.915 14.408 ( -1.618 -0.980 -0.150) 1.898 14.743 ( -3.694 1.588 -2.262) 4.613 16.429 ( 3.730 -1.392 3.657) 5.406 16.465 ( 6.481 -1.541 6.306) 9.173 16.713 ( 4.879 0.045 0.114) 4.881 16.782 ( 4.103 -4.121 2.846) 6.474 16.849 ( 7.302 -2.834 -0.250) 7.837 17.000 ( 0.516 1.565 1.432) 2.183 17.234 ( 6.751 -4.901 -2.674) 8.761 17.269 ( -5.251 0.901 1.323) 5.489 17.348 ( -6.660 3.246 4.304) 8.569 17.487 ( -2.045 -1.728 -3.193) 4.167 17.550 ( -3.653 3.933 1.309) 5.525 17.651 ( -1.529 4.075 -0.596) 4.393 17.759 ( -4.895 -0.651 -4.245) 6.512 17.860 ( -5.415 0.630 -4.256) 6.916 17.879 ( -2.865 3.942 -5.726) 7.519 18.191 ( -3.335 -0.475 -1.574) 3.719 ======================= Grid point 117 (32/35) ======================= q-point: (-0.22 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 1.562 -0.655 -0.000) 1.694 0.853 ( 2.414 -2.903 -0.000) 3.776 0.938 ( -0.109 1.442 0.000) 1.446 1.888 ( 19.686 -7.564 -0.000) 21.089 2.025 ( 20.377 -11.456 -0.000) 23.376 3.104 ( -6.627 2.458 0.000) 7.068 3.254 ( -9.122 4.992 0.000) 10.398 3.357 ( 4.780 -1.258 -0.000) 4.943 3.470 ( 1.718 1.171 0.000) 2.079 3.776 ( -10.854 8.622 0.000) 13.862 3.800 ( 0.844 -4.285 -0.000) 4.367 3.899 ( 5.648 -1.650 -0.000) 5.884 4.233 ( 21.706 -13.195 -0.000) 25.402 4.515 ( -6.768 0.738 0.000) 6.808 4.720 ( -14.594 4.255 0.000) 15.202 5.352 ( 1.162 2.392 0.000) 2.660 5.385 ( 5.450 2.610 -0.000) 6.043 5.508 ( 1.556 2.798 0.000) 3.202 5.865 ( 9.287 -19.011 -0.000) 21.158 5.947 ( 7.871 -8.696 -0.000) 11.729 6.759 ( -11.806 19.572 0.000) 22.857 6.765 ( -16.466 12.443 0.000) 20.639 7.405 ( -13.104 2.858 0.000) 13.412 7.410 ( -11.419 3.281 0.000) 11.881 10.785 ( -7.225 1.307 0.000) 7.342 12.804 ( 23.189 -8.363 -0.000) 24.651 12.967 ( 22.844 -12.418 -0.000) 26.001 14.201 ( -4.310 1.842 0.000) 4.687 14.268 ( 3.582 -0.628 -0.000) 3.637 14.476 ( -11.571 4.577 0.000) 12.443 14.495 ( -16.070 6.707 0.000) 17.414 14.844 ( -7.192 4.891 0.000) 8.698 16.375 ( 6.071 -2.375 -0.000) 6.519 16.402 ( 7.095 -2.154 -0.000) 7.415 16.619 ( 8.402 -2.715 -0.000) 8.830 16.630 ( 9.357 -3.720 -0.000) 10.070 16.714 ( 6.390 -4.443 -0.000) 7.783 16.934 ( 13.360 -11.628 -0.000) 17.711 17.049 ( 2.026 1.960 0.000) 2.818 17.336 ( 8.713 -8.771 -0.000) 12.364 17.442 ( -9.614 0.019 0.000) 9.614 17.511 ( -11.866 7.743 0.000) 14.169 17.745 ( -10.897 7.069 0.000) 12.989 17.750 ( -2.578 5.140 0.000) 5.751 17.859 ( -11.285 3.916 0.000) 11.945 17.914 ( -5.957 1.937 0.000) 6.264 17.966 ( -6.916 5.641 0.000) 8.925 18.257 ( -5.604 3.549 0.000) 6.633 ======================= Grid point 124 (33/35) ======================= q-point: ( 0.56 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( -0.000 0.423 0.836) 0.937 0.833 ( -0.000 1.966 0.912) 2.167 0.988 ( -0.000 -1.774 0.457) 1.832 2.338 ( 0.000 0.896 24.103) 24.120 2.378 ( -0.000 3.995 23.415) 23.754 2.844 ( 0.000 -0.338 -18.295) 18.298 2.904 ( -0.000 4.864 -17.662) 18.319 3.493 ( -0.000 -3.191 3.192) 4.513 3.641 ( 0.000 -7.996 -2.068) 8.259 3.711 ( 0.000 3.988 0.502) 4.020 3.910 ( -0.000 -18.775 -0.599) 18.785 4.092 ( -0.000 -3.523 7.420) 8.214 4.336 ( -0.000 3.628 -4.521) 5.797 4.399 ( 0.000 2.612 -6.365) 6.880 4.532 ( -0.000 4.084 11.970) 12.648 5.289 ( 0.000 21.940 2.723) 22.108 5.447 ( -0.000 -4.640 -0.104) 4.641 5.577 ( 0.000 2.065 0.731) 2.190 5.783 ( -0.000 -0.771 3.006) 3.104 5.899 ( 0.000 7.147 3.426) 7.926 6.590 ( -0.000 -4.642 -12.942) 13.750 6.975 ( 0.000 -11.342 -3.038) 11.742 7.127 ( 0.000 -0.157 -7.875) 7.876 7.175 ( 0.000 -1.080 -8.074) 8.146 10.624 ( -0.000 1.816 -3.648) 4.075 13.343 ( 0.000 -0.332 26.681) 26.683 13.388 ( -0.000 3.257 26.113) 26.315 14.016 ( 0.000 -4.686 -20.785) 21.307 14.081 ( 0.000 -0.802 -22.773) 22.787 14.264 ( 0.000 4.120 -2.250) 4.694 14.424 ( -0.000 -1.063 6.217) 6.307 14.730 ( 0.000 -1.331 -7.858) 7.970 16.485 ( -0.000 -0.654 2.516) 2.599 16.580 ( 0.000 -1.332 7.735) 7.848 16.788 ( 0.000 1.588 6.734) 6.919 16.793 ( -0.000 1.535 4.832) 5.070 16.896 ( 0.000 -3.362 13.839) 14.242 17.042 ( -0.000 7.239 15.742) 17.327 17.185 ( 0.000 -5.868 -1.847) 6.152 17.185 ( -0.000 1.539 -8.174) 8.318 17.341 ( -0.000 -2.187 -9.808) 10.049 17.354 ( -0.000 5.983 8.238) 10.182 17.424 ( 0.000 3.941 -16.199) 16.672 17.641 ( 0.000 4.289 -10.330) 11.185 17.771 ( -0.000 -4.417 -5.191) 6.816 17.807 ( -0.000 -0.795 -6.140) 6.191 17.904 ( -0.000 -2.631 -0.394) 2.660 18.240 ( 0.000 -4.310 -3.601) 5.616 ======================= Grid point 125 (34/35) ======================= q-point: (-0.33 -0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( 0.512 0.297 0.000) 0.592 0.872 ( -0.987 2.412 0.000) 2.606 0.959 ( 0.958 -2.532 -0.000) 2.707 2.432 ( 14.309 -3.396 -0.000) 14.707 2.572 ( 7.477 -2.904 -0.000) 8.021 2.751 ( -12.464 4.035 0.000) 13.101 2.868 ( -4.867 10.244 0.000) 11.341 3.461 ( 1.956 -1.569 -0.000) 2.508 3.523 ( 3.894 -5.277 -0.000) 6.558 3.700 ( -4.009 -16.175 -0.000) 16.664 3.784 ( -2.797 3.573 0.000) 4.538 4.068 ( 2.414 -5.181 -0.000) 5.716 4.384 ( -0.401 3.451 0.000) 3.474 4.388 ( -4.012 4.503 0.000) 6.031 4.632 ( 1.867 0.736 -0.000) 2.007 5.406 ( -0.910 -3.464 -0.000) 3.582 5.443 ( 9.805 10.165 0.000) 14.123 5.682 ( 12.664 -1.902 -0.000) 12.806 5.796 ( -18.276 12.409 0.000) 22.091 6.104 ( -13.030 5.571 0.000) 14.171 6.419 ( 6.499 -4.176 -0.000) 7.725 6.742 ( 13.049 -11.331 -0.000) 17.282 7.132 ( -7.719 0.347 0.000) 7.727 7.134 ( -5.308 -0.486 0.000) 5.330 10.636 ( -2.194 1.888 0.000) 2.895 13.409 ( 15.204 -3.731 -0.000) 15.655 13.646 ( 14.708 -6.988 -0.000) 16.284 13.769 ( -13.962 5.587 0.000) 15.039 14.009 ( -13.066 2.368 0.000) 13.278 14.302 ( 0.450 3.841 0.000) 3.868 14.437 ( 0.437 -2.713 -0.000) 2.748 14.680 ( -1.437 0.277 0.000) 1.463 16.488 ( 0.948 -0.806 -0.000) 1.244 16.588 ( 3.662 -1.807 -0.000) 4.083 16.782 ( 5.232 0.337 -0.000) 5.243 16.894 ( -2.686 1.495 0.000) 3.073 16.944 ( 3.409 -5.192 -0.000) 6.211 17.001 ( 6.627 -2.506 -0.000) 7.085 17.199 ( -4.421 3.127 0.000) 5.415 17.269 ( -1.293 1.425 0.000) 1.924 17.327 ( -4.300 2.007 0.000) 4.745 17.369 ( -7.272 5.063 0.000) 8.861 17.441 ( 0.717 0.569 0.000) 0.916 17.659 ( 2.724 -1.939 -0.000) 3.343 17.664 ( -2.049 6.721 0.000) 7.027 17.791 ( -3.827 -0.527 0.000) 3.863 17.845 ( 3.048 -3.646 -0.000) 4.752 18.174 ( -1.333 -3.600 -0.000) 3.839 ======================= Grid point 209 (35/35) ======================= q-point: ( 0.67 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( 0.000 0.159 0.692) 0.710 0.893 ( 0.000 2.929 0.922) 3.070 0.933 ( 0.000 -2.698 -0.183) 2.704 2.370 ( 0.000 1.977 21.030) 21.123 2.484 ( 0.000 4.521 16.888) 17.482 2.821 ( -0.000 -1.922 -16.780) 16.890 3.021 ( 0.000 1.472 -10.460) 10.563 3.453 ( 0.000 0.449 2.643) 2.681 3.486 ( 0.000 -3.702 0.259) 3.711 3.546 ( 0.000 -7.781 -7.138) 10.559 3.809 ( -0.000 2.829 0.009) 2.829 4.011 ( 0.000 -1.747 3.323) 3.754 4.410 ( 0.000 1.404 -1.993) 2.438 4.445 ( -0.000 0.010 -6.583) 6.583 4.612 ( 0.000 2.483 7.837) 8.221 5.372 ( -0.000 -1.064 0.331) 1.115 5.591 ( 0.000 -0.925 11.576) 11.613 5.634 ( -0.000 2.464 8.130) 8.495 5.864 ( 0.000 8.454 -9.180) 12.480 6.073 ( 0.000 6.769 0.217) 6.773 6.455 ( 0.000 -6.020 -7.101) 9.309 6.689 ( 0.000 -9.396 4.394) 10.373 7.126 ( 0.000 0.159 -8.514) 8.516 7.146 ( 0.000 -1.016 -9.517) 9.571 10.656 ( -0.000 0.444 -3.196) 3.227 13.350 ( -0.000 1.264 22.692) 22.727 13.495 ( -0.000 5.776 21.435) 22.200 13.897 ( 0.000 -5.420 -18.905) 19.667 14.053 ( -0.000 -1.544 -18.755) 18.818 14.359 ( -0.000 3.888 -0.802) 3.969 14.381 ( 0.000 -2.686 3.048) 4.063 14.697 ( 0.000 -1.218 -4.485) 4.647 16.475 ( 0.000 0.053 2.273) 2.274 16.566 ( -0.000 0.125 5.384) 5.386 16.807 ( 0.000 -1.322 7.745) 7.857 16.845 ( -0.000 3.216 3.931) 5.079 16.863 ( -0.000 1.988 7.944) 8.189 17.051 ( 0.000 -5.054 -2.698) 5.729 17.221 ( -0.000 4.616 3.708) 5.921 17.251 ( -0.000 6.284 2.144) 6.640 17.276 ( 0.000 -3.253 -6.711) 7.458 17.447 ( 0.000 0.016 -0.952) 0.953 17.494 ( 0.000 -0.292 -10.343) 10.348 17.660 ( -0.000 -3.034 -4.361) 5.313 17.699 ( 0.000 2.065 0.417) 2.107 17.820 ( -0.000 0.302 -5.242) 5.250 17.827 ( 0.000 -3.380 -1.290) 3.617 18.142 ( 0.000 -2.271 -3.393) 4.083 =================== 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 3/34992 10.0 134.798 134.798 134.798 0.000 -0.000 -0.000 3/34992 20.0 81.670 81.670 81.670 0.000 -0.000 -0.000 3/34992 30.0 80.333 80.333 80.333 0.000 -0.000 -0.000 3/34992 40.0 73.211 73.211 73.211 0.000 -0.000 -0.000 3/34992 50.0 64.025 64.025 64.025 0.000 -0.000 -0.000 3/34992 60.0 55.959 55.959 55.959 0.000 -0.000 -0.000 3/34992 70.0 49.490 49.490 49.490 0.000 -0.000 -0.000 3/34992 80.0 44.340 44.340 44.340 0.000 -0.000 -0.000 3/34992 90.0 40.174 40.174 40.174 0.000 -0.000 -0.000 3/34992 100.0 36.732 36.732 36.732 0.000 -0.000 -0.000 3/34992 110.0 33.834 33.834 33.834 0.000 -0.000 -0.000 3/34992 120.0 31.355 31.355 31.355 0.000 -0.000 -0.000 3/34992 130.0 29.210 29.210 29.210 0.000 -0.000 -0.000 3/34992 140.0 27.335 27.335 27.335 0.000 -0.000 -0.000 3/34992 150.0 25.683 25.683 25.683 0.000 -0.000 -0.000 3/34992 160.0 24.217 24.217 24.217 0.000 -0.000 -0.000 3/34992 170.0 22.909 22.909 22.909 0.000 -0.000 -0.000 3/34992 180.0 21.735 21.735 21.735 0.000 -0.000 -0.000 3/34992 190.0 20.677 20.677 20.677 0.000 -0.000 -0.000 3/34992 200.0 19.718 19.718 19.718 0.000 -0.000 -0.000 3/34992 210.0 18.846 18.846 18.846 0.000 -0.000 -0.000 3/34992 220.0 18.049 18.049 18.049 0.000 -0.000 -0.000 3/34992 230.0 17.319 17.319 17.319 0.000 -0.000 -0.000 3/34992 240.0 16.646 16.646 16.646 0.000 -0.000 -0.000 3/34992 250.0 16.025 16.025 16.025 0.000 -0.000 -0.000 3/34992 260.0 15.450 15.450 15.450 0.000 -0.000 -0.000 3/34992 270.0 14.916 14.916 14.916 0.000 -0.000 -0.000 3/34992 280.0 14.418 14.418 14.418 0.000 -0.000 -0.000 3/34992 290.0 13.953 13.953 13.953 0.000 -0.000 -0.000 3/34992 300.0 13.518 13.518 13.518 0.000 -0.000 -0.000 3/34992 310.0 13.110 13.110 13.110 0.000 -0.000 -0.000 3/34992 320.0 12.726 12.726 12.726 0.000 -0.000 -0.000 3/34992 330.0 12.365 12.365 12.365 0.000 -0.000 -0.000 3/34992 340.0 12.024 12.024 12.024 0.000 -0.000 -0.000 3/34992 350.0 11.701 11.701 11.701 0.000 -0.000 -0.000 3/34992 360.0 11.396 11.396 11.396 0.000 -0.000 -0.000 3/34992 370.0 11.106 11.106 11.106 0.000 -0.000 -0.000 3/34992 380.0 10.831 10.831 10.831 0.000 -0.000 -0.000 3/34992 390.0 10.570 10.570 10.570 0.000 -0.000 -0.000 3/34992 400.0 10.321 10.321 10.321 0.000 -0.000 -0.000 3/34992 410.0 10.083 10.083 10.083 0.000 -0.000 -0.000 3/34992 420.0 9.857 9.857 9.857 0.000 -0.000 -0.000 3/34992 430.0 9.640 9.640 9.640 0.000 -0.000 -0.000 3/34992 440.0 9.433 9.433 9.433 0.000 -0.000 -0.000 3/34992 450.0 9.235 9.235 9.235 0.000 -0.000 -0.000 3/34992 460.0 9.045 9.045 9.045 0.000 -0.000 -0.000 3/34992 470.0 8.862 8.862 8.862 0.000 -0.000 -0.000 3/34992 480.0 8.687 8.687 8.687 0.000 -0.000 -0.000 3/34992 490.0 8.519 8.519 8.519 0.000 -0.000 -0.000 3/34992 500.0 8.357 8.357 8.357 0.000 -0.000 -0.000 3/34992 510.0 8.201 8.201 8.201 0.000 -0.000 -0.000 3/34992 520.0 8.051 8.051 8.051 0.000 -0.000 -0.000 3/34992 530.0 7.907 7.907 7.907 0.000 -0.000 -0.000 3/34992 540.0 7.767 7.767 7.767 0.000 -0.000 -0.000 3/34992 550.0 7.633 7.633 7.633 0.000 -0.000 -0.000 3/34992 560.0 7.503 7.503 7.503 0.000 -0.000 -0.000 3/34992 570.0 7.377 7.377 7.377 0.000 -0.000 -0.000 3/34992 580.0 7.256 7.256 7.256 0.000 -0.000 -0.000 3/34992 590.0 7.138 7.138 7.138 0.000 -0.000 -0.000 3/34992 600.0 7.024 7.024 7.024 0.000 -0.000 -0.000 3/34992 610.0 6.914 6.914 6.914 0.000 -0.000 -0.000 3/34992 620.0 6.808 6.808 6.808 0.000 -0.000 -0.000 3/34992 630.0 6.704 6.704 6.704 0.000 -0.000 -0.000 3/34992 640.0 6.604 6.604 6.604 0.000 -0.000 -0.000 3/34992 650.0 6.506 6.506 6.506 0.000 -0.000 -0.000 3/34992 660.0 6.412 6.412 6.412 0.000 -0.000 -0.000 3/34992 670.0 6.320 6.320 6.320 0.000 -0.000 -0.000 3/34992 680.0 6.231 6.231 6.231 0.000 -0.000 -0.000 3/34992 690.0 6.144 6.144 6.144 0.000 -0.000 -0.000 3/34992 700.0 6.060 6.060 6.060 0.000 -0.000 -0.000 3/34992 710.0 5.977 5.977 5.977 0.000 -0.000 -0.000 3/34992 720.0 5.898 5.898 5.898 0.000 -0.000 -0.000 3/34992 730.0 5.820 5.820 5.820 0.000 -0.000 -0.000 3/34992 740.0 5.744 5.744 5.744 0.000 -0.000 -0.000 3/34992 750.0 5.670 5.670 5.670 0.000 -0.000 -0.000 3/34992 760.0 5.598 5.598 5.598 0.000 -0.000 -0.000 3/34992 770.0 5.528 5.528 5.528 0.000 -0.000 -0.000 3/34992 780.0 5.460 5.460 5.460 0.000 -0.000 -0.000 3/34992 790.0 5.393 5.393 5.393 0.000 -0.000 -0.000 3/34992 800.0 5.328 5.328 5.328 0.000 -0.000 -0.000 3/34992 810.0 5.265 5.265 5.265 0.000 -0.000 -0.000 3/34992 820.0 5.203 5.203 5.203 0.000 -0.000 -0.000 3/34992 830.0 5.142 5.142 5.142 0.000 -0.000 -0.000 3/34992 840.0 5.083 5.083 5.083 0.000 -0.000 -0.000 3/34992 850.0 5.025 5.025 5.025 0.000 -0.000 -0.000 3/34992 860.0 4.969 4.969 4.969 0.000 -0.000 -0.000 3/34992 870.0 4.913 4.913 4.913 0.000 -0.000 -0.000 3/34992 880.0 4.859 4.859 4.859 0.000 -0.000 -0.000 3/34992 890.0 4.806 4.806 4.806 0.000 -0.000 -0.000 3/34992 900.0 4.755 4.755 4.755 0.000 -0.000 -0.000 3/34992 910.0 4.704 4.704 4.704 0.000 -0.000 -0.000 3/34992 920.0 4.654 4.654 4.654 0.000 -0.000 -0.000 3/34992 930.0 4.606 4.606 4.606 0.000 -0.000 -0.000 3/34992 940.0 4.558 4.558 4.558 0.000 -0.000 -0.000 3/34992 950.0 4.512 4.512 4.512 0.000 -0.000 -0.000 3/34992 960.0 4.466 4.466 4.466 0.000 -0.000 -0.000 3/34992 970.0 4.422 4.422 4.422 0.000 -0.000 -0.000 3/34992 980.0 4.378 4.378 4.378 0.000 -0.000 -0.000 3/34992 990.0 4.335 4.335 4.335 0.000 -0.000 -0.000 3/34992 1000.0 4.293 4.293 4.293 0.000 -0.000 -0.000 3/34992 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:50:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|