----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:45:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43m (215) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.471677019999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.471677019999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.471677019999999 Atomic positions (fractional): *1 Zn 0.00000000000000 0.50000000000000 0.50000000000000 65.380 2 Zn 0.50000000000000 0.00000000000000 0.50000000000000 65.380 3 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 *4 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 *5 S 0.26260140202352 0.26260140202352 0.26260140202352 32.065 6 S 0.73739859797648 0.73739859797648 0.26260140202352 32.065 7 S 0.26260140202352 0.73739859797648 0.73739859797648 32.065 8 S 0.73739859797648 0.26260140202352 0.73739859797648 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.471677019999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.471677019999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.471677019999999 Atomic positions (fractional): *1 Zn 0.00000000000000 0.50000000000000 0.50000000000000 65.380 > 1 2 Zn 0.50000000000000 0.00000000000000 0.50000000000000 65.380 > 2 3 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 > 3 *4 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 4 *5 S 0.26260140202352 0.26260140202352 0.26260140202352 32.065 > 5 6 S 0.73739859797648 0.73739859797648 0.26260140202352 32.065 > 6 7 S 0.26260140202352 0.73739859797648 0.73739859797648 32.065 > 7 8 S 0.73739859797648 0.26260140202352 0.73739859797648 32.065 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.943354039999997 0.000000000000000 0.000000000000000 b 0.000000000000000 10.943354039999997 0.000000000000000 c 0.000000000000000 0.000000000000000 10.943354039999997 Atomic positions (fractional): *1 Zn 0.00000000000000 0.25000000000000 0.25000000000000 65.380 > 1 2 Zn 0.50000000000000 0.25000000000000 0.25000000000000 65.380 > 1 3 Zn 0.00000000000000 0.75000000000000 0.25000000000000 65.380 > 1 4 Zn 0.50000000000000 0.75000000000000 0.25000000000000 65.380 > 1 5 Zn 0.00000000000000 0.25000000000000 0.75000000000000 65.380 > 1 6 Zn 0.50000000000000 0.25000000000000 0.75000000000000 65.380 > 1 7 Zn 0.00000000000000 0.75000000000000 0.75000000000000 65.380 > 1 8 Zn 0.50000000000000 0.75000000000000 0.75000000000000 65.380 > 1 9 Zn 0.25000000000000 0.00000000000000 0.25000000000000 65.380 > 2 10 Zn 0.75000000000000 0.00000000000000 0.25000000000000 65.380 > 2 11 Zn 0.25000000000000 0.50000000000000 0.25000000000000 65.380 > 2 12 Zn 0.75000000000000 0.50000000000000 0.25000000000000 65.380 > 2 13 Zn 0.25000000000000 0.00000000000000 0.75000000000000 65.380 > 2 14 Zn 0.75000000000000 0.00000000000000 0.75000000000000 65.380 > 2 15 Zn 0.25000000000000 0.50000000000000 0.75000000000000 65.380 > 2 16 Zn 0.75000000000000 0.50000000000000 0.75000000000000 65.380 > 2 17 Zn 0.25000000000000 0.25000000000000 0.00000000000000 65.380 > 3 18 Zn 0.75000000000000 0.25000000000000 0.00000000000000 65.380 > 3 19 Zn 0.25000000000000 0.75000000000000 0.00000000000000 65.380 > 3 20 Zn 0.75000000000000 0.75000000000000 0.00000000000000 65.380 > 3 21 Zn 0.25000000000000 0.25000000000000 0.50000000000000 65.380 > 3 22 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 > 3 23 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 > 3 24 Zn 0.75000000000000 0.75000000000000 0.50000000000000 65.380 > 3 *25 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 4 26 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 4 27 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 4 28 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 4 29 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 4 30 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 4 31 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 4 32 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 4 *33 S 0.13130070101176 0.13130070101176 0.13130070101176 32.065 > 5 34 S 0.63130070101176 0.13130070101176 0.13130070101176 32.065 > 5 35 S 0.13130070101176 0.63130070101176 0.13130070101176 32.065 > 5 36 S 0.63130070101176 0.63130070101176 0.13130070101176 32.065 > 5 37 S 0.13130070101176 0.13130070101176 0.63130070101176 32.065 > 5 38 S 0.63130070101176 0.13130070101176 0.63130070101176 32.065 > 5 39 S 0.13130070101176 0.63130070101176 0.63130070101176 32.065 > 5 40 S 0.63130070101176 0.63130070101176 0.63130070101176 32.065 > 5 41 S 0.36869929898824 0.36869929898824 0.13130070101176 32.065 > 6 42 S 0.86869929898824 0.36869929898824 0.13130070101176 32.065 > 6 43 S 0.36869929898824 0.86869929898824 0.13130070101176 32.065 > 6 44 S 0.86869929898824 0.86869929898824 0.13130070101176 32.065 > 6 45 S 0.36869929898824 0.36869929898824 0.63130070101176 32.065 > 6 46 S 0.86869929898824 0.36869929898824 0.63130070101176 32.065 > 6 47 S 0.36869929898824 0.86869929898824 0.63130070101176 32.065 > 6 48 S 0.86869929898824 0.86869929898824 0.63130070101176 32.065 > 6 49 S 0.13130070101176 0.36869929898824 0.36869929898824 32.065 > 7 50 S 0.63130070101176 0.36869929898824 0.36869929898824 32.065 > 7 51 S 0.13130070101176 0.86869929898824 0.36869929898824 32.065 > 7 52 S 0.63130070101176 0.86869929898824 0.36869929898824 32.065 > 7 53 S 0.13130070101176 0.36869929898824 0.86869929898824 32.065 > 7 54 S 0.63130070101176 0.36869929898824 0.86869929898824 32.065 > 7 55 S 0.13130070101176 0.86869929898824 0.86869929898824 32.065 > 7 56 S 0.63130070101176 0.86869929898824 0.86869929898824 32.065 > 7 57 S 0.36869929898824 0.13130070101176 0.36869929898824 32.065 > 8 58 S 0.86869929898824 0.13130070101176 0.36869929898824 32.065 > 8 59 S 0.36869929898824 0.63130070101176 0.36869929898824 32.065 > 8 60 S 0.86869929898824 0.63130070101176 0.36869929898824 32.065 > 8 61 S 0.36869929898824 0.13130070101176 0.86869929898824 32.065 > 8 62 S 0.86869929898824 0.13130070101176 0.86869929898824 32.065 > 8 63 S 0.36869929898824 0.63130070101176 0.86869929898824 32.065 > 8 64 S 0.86869929898824 0.63130070101176 0.86869929898824 32.065 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.4231604 0.0000000 0.0000000 0.0000000 6.4231604 0.0000000 0.0000000 0.0000000 6.4231604 -------------------------- Born effective charges -------------------------- 1 Zn 2.1821379 0.0000000 0.0000000 0.0000000 1.9257853 0.0000000 0.0000000 0.0000000 1.9257853 2 Zn 1.9257853 0.0000000 0.0000000 0.0000000 2.1821379 0.0000000 0.0000000 0.0000000 1.9257853 3 Zn 1.9257853 0.0000000 0.0000000 0.0000000 1.9257853 0.0000000 0.0000000 0.0000000 2.1821379 4 Cd 2.1080887 0.0000000 0.0000000 0.0000000 2.1080887 0.0000000 0.0000000 0.0000000 2.1080887 5 S -2.0354493 0.0521635 0.0521635 0.0521635 -2.0354493 0.0521635 0.0521635 0.0521635 -2.0354493 6 S -2.0354493 0.0521635 -0.0521635 0.0521635 -2.0354493 -0.0521635 -0.0521635 -0.0521635 -2.0354493 7 S -2.0354493 -0.0521635 -0.0521635 -0.0521635 -2.0354493 0.0521635 -0.0521635 0.0521635 -2.0354493 8 S -2.0354493 -0.0521635 0.0521635 -0.0521635 -2.0354493 -0.0521635 0.0521635 -0.0521635 -2.0354493 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 192/192 Permutation basis: 2544/2544 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 134 Number of blocks in projector: 134 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: 68 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 66 Use standard eigh solver. Tree of FC basis block matrices: - (134, 129), data: False |-- (66, 65), data: True |-- (68, 64), data: True ----- Solver_atoms: 1 -- 64 / 64 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.024 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.026 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 192/192 Permutation basis: 2544/2544 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 134 Number of blocks in projector: 134 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: 68 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 66 Use standard eigh solver. Tree of FC basis block matrices: - (134, 129), data: False |-- (66, 65), data: True |-- (68, 64), 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 2026-01-09 04:45:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:45:51]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43m (215) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.471677019999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.471677019999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.471677019999999 Atomic positions (fractional): 1 Zn 0.00000000000000 0.50000000000000 0.50000000000000 65.380 2 Zn 0.50000000000000 0.00000000000000 0.50000000000000 65.380 3 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 4 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 5 S 0.26260140202352 0.26260140202352 0.26260140202352 32.065 6 S 0.73739859797648 0.73739859797648 0.26260140202352 32.065 7 S 0.26260140202352 0.73739859797648 0.73739859797648 32.065 8 S 0.73739859797648 0.26260140202352 0.73739859797648 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.943354039999997 0.000000000000000 0.000000000000000 b 0.000000000000000 10.943354039999997 0.000000000000000 c 0.000000000000000 0.000000000000000 10.943354039999997 Atomic positions (fractional): 1 Zn 0.00000000000000 0.25000000000000 0.25000000000000 65.380 > 1 2 Zn 0.50000000000000 0.25000000000000 0.25000000000000 65.380 > 1 3 Zn 0.00000000000000 0.75000000000000 0.25000000000000 65.380 > 1 4 Zn 0.50000000000000 0.75000000000000 0.25000000000000 65.380 > 1 5 Zn 0.00000000000000 0.25000000000000 0.75000000000000 65.380 > 1 6 Zn 0.50000000000000 0.25000000000000 0.75000000000000 65.380 > 1 7 Zn 0.00000000000000 0.75000000000000 0.75000000000000 65.380 > 1 8 Zn 0.50000000000000 0.75000000000000 0.75000000000000 65.380 > 1 9 Zn 0.25000000000000 0.00000000000000 0.25000000000000 65.380 > 9 10 Zn 0.75000000000000 0.00000000000000 0.25000000000000 65.380 > 9 11 Zn 0.25000000000000 0.50000000000000 0.25000000000000 65.380 > 9 12 Zn 0.75000000000000 0.50000000000000 0.25000000000000 65.380 > 9 13 Zn 0.25000000000000 0.00000000000000 0.75000000000000 65.380 > 9 14 Zn 0.75000000000000 0.00000000000000 0.75000000000000 65.380 > 9 15 Zn 0.25000000000000 0.50000000000000 0.75000000000000 65.380 > 9 16 Zn 0.75000000000000 0.50000000000000 0.75000000000000 65.380 > 9 17 Zn 0.25000000000000 0.25000000000000 0.00000000000000 65.380 > 17 18 Zn 0.75000000000000 0.25000000000000 0.00000000000000 65.380 > 17 19 Zn 0.25000000000000 0.75000000000000 0.00000000000000 65.380 > 17 20 Zn 0.75000000000000 0.75000000000000 0.00000000000000 65.380 > 17 21 Zn 0.25000000000000 0.25000000000000 0.50000000000000 65.380 > 17 22 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 > 17 23 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 > 17 24 Zn 0.75000000000000 0.75000000000000 0.50000000000000 65.380 > 17 25 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 25 26 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 25 27 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 25 28 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 25 29 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 25 30 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 25 31 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 25 32 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 25 33 S 0.13130070101176 0.13130070101176 0.13130070101176 32.065 > 33 34 S 0.63130070101176 0.13130070101176 0.13130070101176 32.065 > 33 35 S 0.13130070101176 0.63130070101176 0.13130070101176 32.065 > 33 36 S 0.63130070101176 0.63130070101176 0.13130070101176 32.065 > 33 37 S 0.13130070101176 0.13130070101176 0.63130070101176 32.065 > 33 38 S 0.63130070101176 0.13130070101176 0.63130070101176 32.065 > 33 39 S 0.13130070101176 0.63130070101176 0.63130070101176 32.065 > 33 40 S 0.63130070101176 0.63130070101176 0.63130070101176 32.065 > 33 41 S 0.36869929898824 0.36869929898824 0.13130070101176 32.065 > 41 42 S 0.86869929898824 0.36869929898824 0.13130070101176 32.065 > 41 43 S 0.36869929898824 0.86869929898824 0.13130070101176 32.065 > 41 44 S 0.86869929898824 0.86869929898824 0.13130070101176 32.065 > 41 45 S 0.36869929898824 0.36869929898824 0.63130070101176 32.065 > 41 46 S 0.86869929898824 0.36869929898824 0.63130070101176 32.065 > 41 47 S 0.36869929898824 0.86869929898824 0.63130070101176 32.065 > 41 48 S 0.86869929898824 0.86869929898824 0.63130070101176 32.065 > 41 49 S 0.13130070101176 0.36869929898824 0.36869929898824 32.065 > 49 50 S 0.63130070101176 0.36869929898824 0.36869929898824 32.065 > 49 51 S 0.13130070101176 0.86869929898824 0.36869929898824 32.065 > 49 52 S 0.63130070101176 0.86869929898824 0.36869929898824 32.065 > 49 53 S 0.13130070101176 0.36869929898824 0.86869929898824 32.065 > 49 54 S 0.63130070101176 0.36869929898824 0.86869929898824 32.065 > 49 55 S 0.13130070101176 0.86869929898824 0.86869929898824 32.065 > 49 56 S 0.63130070101176 0.86869929898824 0.86869929898824 32.065 > 49 57 S 0.36869929898824 0.13130070101176 0.36869929898824 32.065 > 57 58 S 0.86869929898824 0.13130070101176 0.36869929898824 32.065 > 57 59 S 0.36869929898824 0.63130070101176 0.36869929898824 32.065 > 57 60 S 0.86869929898824 0.63130070101176 0.36869929898824 32.065 > 57 61 S 0.36869929898824 0.13130070101176 0.86869929898824 32.065 > 57 62 S 0.86869929898824 0.13130070101176 0.86869929898824 32.065 > 57 63 S 0.36869929898824 0.63130070101176 0.86869929898824 32.065 > 57 64 S 0.86869929898824 0.63130070101176 0.86869929898824 32.065 > 57 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.4231604 0.0000000 0.0000000 0.0000000 6.4231604 0.0000000 0.0000000 0.0000000 6.4231604 -------------------------- Born effective charges -------------------------- 1 Zn 2.1821379 0.0000000 0.0000000 0.0000000 1.9257853 0.0000000 0.0000000 0.0000000 1.9257853 2 Zn 1.9257853 0.0000000 0.0000000 0.0000000 2.1821379 0.0000000 0.0000000 0.0000000 1.9257853 3 Zn 1.9257853 0.0000000 0.0000000 0.0000000 1.9257853 0.0000000 0.0000000 0.0000000 2.1821379 4 Cd 2.1080887 0.0000000 0.0000000 0.0000000 2.1080887 0.0000000 0.0000000 0.0000000 2.1080887 5 S -2.0354493 0.0521635 0.0521635 0.0521635 -2.0354493 0.0521635 0.0521635 0.0521635 -2.0354493 6 S -2.0354493 0.0521635 -0.0521635 0.0521635 -2.0354493 -0.0521635 -0.0521635 -0.0521635 -2.0354493 7 S -2.0354493 -0.0521635 -0.0521635 -0.0521635 -2.0354493 0.0521635 -0.0521635 0.0521635 -2.0354493 8 S -2.0354493 -0.0521635 0.0521635 -0.0521635 -2.0354493 -0.0521635 0.0521635 -0.0521635 -2.0354493 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000035 (xyz) -0.00000035 (xyz) -0.00000035 (xzy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:45:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:45:54]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43m (215) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.471677019999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.471677019999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.471677019999999 Atomic positions (fractional): 1 Zn 0.00000000000000 0.50000000000000 0.50000000000000 65.380 2 Zn 0.50000000000000 0.00000000000000 0.50000000000000 65.380 3 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 4 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 5 S 0.26260140202352 0.26260140202352 0.26260140202352 32.065 6 S 0.73739859797648 0.73739859797648 0.26260140202352 32.065 7 S 0.26260140202352 0.73739859797648 0.73739859797648 32.065 8 S 0.73739859797648 0.26260140202352 0.73739859797648 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.943354039999997 0.000000000000000 0.000000000000000 b 0.000000000000000 10.943354039999997 0.000000000000000 c 0.000000000000000 0.000000000000000 10.943354039999997 Atomic positions (fractional): 1 Zn 0.00000000000000 0.25000000000000 0.25000000000000 65.380 > 1 2 Zn 0.50000000000000 0.25000000000000 0.25000000000000 65.380 > 1 3 Zn 0.00000000000000 0.75000000000000 0.25000000000000 65.380 > 1 4 Zn 0.50000000000000 0.75000000000000 0.25000000000000 65.380 > 1 5 Zn 0.00000000000000 0.25000000000000 0.75000000000000 65.380 > 1 6 Zn 0.50000000000000 0.25000000000000 0.75000000000000 65.380 > 1 7 Zn 0.00000000000000 0.75000000000000 0.75000000000000 65.380 > 1 8 Zn 0.50000000000000 0.75000000000000 0.75000000000000 65.380 > 1 9 Zn 0.25000000000000 0.00000000000000 0.25000000000000 65.380 > 9 10 Zn 0.75000000000000 0.00000000000000 0.25000000000000 65.380 > 9 11 Zn 0.25000000000000 0.50000000000000 0.25000000000000 65.380 > 9 12 Zn 0.75000000000000 0.50000000000000 0.25000000000000 65.380 > 9 13 Zn 0.25000000000000 0.00000000000000 0.75000000000000 65.380 > 9 14 Zn 0.75000000000000 0.00000000000000 0.75000000000000 65.380 > 9 15 Zn 0.25000000000000 0.50000000000000 0.75000000000000 65.380 > 9 16 Zn 0.75000000000000 0.50000000000000 0.75000000000000 65.380 > 9 17 Zn 0.25000000000000 0.25000000000000 0.00000000000000 65.380 > 17 18 Zn 0.75000000000000 0.25000000000000 0.00000000000000 65.380 > 17 19 Zn 0.25000000000000 0.75000000000000 0.00000000000000 65.380 > 17 20 Zn 0.75000000000000 0.75000000000000 0.00000000000000 65.380 > 17 21 Zn 0.25000000000000 0.25000000000000 0.50000000000000 65.380 > 17 22 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 > 17 23 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 > 17 24 Zn 0.75000000000000 0.75000000000000 0.50000000000000 65.380 > 17 25 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 25 26 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 25 27 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 25 28 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 25 29 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 25 30 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 25 31 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 25 32 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 25 33 S 0.13130070101176 0.13130070101176 0.13130070101176 32.065 > 33 34 S 0.63130070101176 0.13130070101176 0.13130070101176 32.065 > 33 35 S 0.13130070101176 0.63130070101176 0.13130070101176 32.065 > 33 36 S 0.63130070101176 0.63130070101176 0.13130070101176 32.065 > 33 37 S 0.13130070101176 0.13130070101176 0.63130070101176 32.065 > 33 38 S 0.63130070101176 0.13130070101176 0.63130070101176 32.065 > 33 39 S 0.13130070101176 0.63130070101176 0.63130070101176 32.065 > 33 40 S 0.63130070101176 0.63130070101176 0.63130070101176 32.065 > 33 41 S 0.36869929898824 0.36869929898824 0.13130070101176 32.065 > 41 42 S 0.86869929898824 0.36869929898824 0.13130070101176 32.065 > 41 43 S 0.36869929898824 0.86869929898824 0.13130070101176 32.065 > 41 44 S 0.86869929898824 0.86869929898824 0.13130070101176 32.065 > 41 45 S 0.36869929898824 0.36869929898824 0.63130070101176 32.065 > 41 46 S 0.86869929898824 0.36869929898824 0.63130070101176 32.065 > 41 47 S 0.36869929898824 0.86869929898824 0.63130070101176 32.065 > 41 48 S 0.86869929898824 0.86869929898824 0.63130070101176 32.065 > 41 49 S 0.13130070101176 0.36869929898824 0.36869929898824 32.065 > 49 50 S 0.63130070101176 0.36869929898824 0.36869929898824 32.065 > 49 51 S 0.13130070101176 0.86869929898824 0.36869929898824 32.065 > 49 52 S 0.63130070101176 0.86869929898824 0.36869929898824 32.065 > 49 53 S 0.13130070101176 0.36869929898824 0.86869929898824 32.065 > 49 54 S 0.63130070101176 0.36869929898824 0.86869929898824 32.065 > 49 55 S 0.13130070101176 0.86869929898824 0.86869929898824 32.065 > 49 56 S 0.63130070101176 0.86869929898824 0.86869929898824 32.065 > 49 57 S 0.36869929898824 0.13130070101176 0.36869929898824 32.065 > 57 58 S 0.86869929898824 0.13130070101176 0.36869929898824 32.065 > 57 59 S 0.36869929898824 0.63130070101176 0.36869929898824 32.065 > 57 60 S 0.86869929898824 0.63130070101176 0.36869929898824 32.065 > 57 61 S 0.36869929898824 0.13130070101176 0.86869929898824 32.065 > 57 62 S 0.86869929898824 0.13130070101176 0.86869929898824 32.065 > 57 63 S 0.36869929898824 0.63130070101176 0.86869929898824 32.065 > 57 64 S 0.86869929898824 0.63130070101176 0.86869929898824 32.065 > 57 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.4231604 0.0000000 0.0000000 0.0000000 6.4231604 0.0000000 0.0000000 0.0000000 6.4231604 -------------------------- Born effective charges -------------------------- 1 Zn 2.1821379 0.0000000 0.0000000 0.0000000 1.9257853 0.0000000 0.0000000 0.0000000 1.9257853 2 Zn 1.9257853 0.0000000 0.0000000 0.0000000 2.1821379 0.0000000 0.0000000 0.0000000 1.9257853 3 Zn 1.9257853 0.0000000 0.0000000 0.0000000 1.9257853 0.0000000 0.0000000 0.0000000 2.1821379 4 Cd 2.1080887 0.0000000 0.0000000 0.0000000 2.1080887 0.0000000 0.0000000 0.0000000 2.1080887 5 S -2.0354493 0.0521635 0.0521635 0.0521635 -2.0354493 0.0521635 0.0521635 0.0521635 -2.0354493 6 S -2.0354493 0.0521635 -0.0521635 0.0521635 -2.0354493 -0.0521635 -0.0521635 -0.0521635 -2.0354493 7 S -2.0354493 -0.0521635 -0.0521635 -0.0521635 -2.0354493 0.0521635 -0.0521635 0.0521635 -2.0354493 8 S -2.0354493 -0.0521635 0.0521635 -0.0521635 -2.0354493 -0.0521635 0.0521635 -0.0521635 -2.0354493 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000035 (xyz) -0.00000035 (xyz) -0.00000035 (xzy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 0.76, Number of G-points: 305, Lambda: 0.20 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: 5.98e-04 5.98e-04 5.98e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 2.045 ( 0.000 0.000 0.000) 0.000 2.045 ( 0.000 0.000 0.000) 0.000 2.045 ( 0.000 -0.000 0.000) 0.000 2.606 ( 0.000 -0.000 0.000) 0.000 2.606 ( 0.000 0.000 0.000) 0.000 2.606 ( -0.000 0.000 0.000) 0.000 5.916 ( 0.000 -0.000 0.000) 0.000 5.916 ( 0.000 -0.000 0.000) 0.000 5.916 ( 0.000 0.000 0.000) 0.000 7.997 ( -0.000 -0.000 0.000) 0.000 7.997 ( 0.000 0.000 0.000) 0.000 7.997 ( 0.000 0.000 0.000) 0.000 8.863 ( -0.000 -0.000 0.000) 0.000 8.863 ( 0.000 -0.000 0.000) 0.000 8.863 ( -0.000 -0.000 0.000) 0.000 9.257 ( 0.000 0.000 0.000) 0.000 9.257 ( 0.000 0.000 0.000) 0.000 9.257 ( -0.000 -0.000 0.000) 0.000 9.308 ( 0.000 -0.000 0.000) 0.000 9.308 ( 0.000 -0.000 0.000) 0.000 9.616 ( -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: 5.98e-04 5.98e-04 5.98e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.578 ( 27.347 0.000 0.000) 27.347 0.578 ( 27.347 0.000 0.000) 27.347 0.952 ( 46.127 0.000 0.000) 46.127 2.092 ( 4.049 0.000 0.000) 4.049 2.092 ( 4.049 0.000 0.000) 4.049 2.105 ( 5.419 0.000 0.000) 5.419 2.643 ( 3.437 0.000 0.000) 3.437 2.646 ( 4.128 0.000 0.000) 4.128 2.646 ( 4.128 0.000 0.000) 4.128 5.809 ( -10.609 0.000 0.000) 10.609 5.864 ( -4.944 0.000 0.000) 4.944 5.864 ( -4.944 0.000 0.000) 4.944 8.028 ( 3.085 0.000 0.000) 3.085 8.028 ( 3.085 0.000 0.000) 3.085 8.851 ( -1.032 0.000 0.000) 1.032 8.853 ( -1.134 0.000 0.000) 1.134 8.853 ( -1.134 0.000 0.000) 1.134 9.110 ( -5.661 0.000 0.000) 5.661 9.256 ( -0.076 0.000 0.000) 0.076 9.256 ( -0.076 0.000 0.000) 0.076 9.334 ( 2.377 0.000 0.000) 2.377 9.383 ( 5.000 0.000 0.000) 5.000 9.654 ( 3.249 0.000 0.000) 3.249 9.821 ( 0.829 0.000 0.000) 0.829 ======================= Grid point 2 (3/35) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( 22.780 0.000 0.000) 22.780 1.091 ( 22.780 0.000 0.000) 22.780 1.835 ( 37.873 0.000 0.000) 37.873 2.174 ( 3.184 0.000 0.000) 3.184 2.174 ( 3.184 0.000 0.000) 3.184 2.279 ( 13.929 0.000 0.000) 13.929 2.733 ( 5.018 0.000 0.000) 5.018 2.781 ( 9.043 0.000 0.000) 9.043 2.781 ( 9.043 0.000 0.000) 9.043 5.497 ( -19.820 0.000 0.000) 19.820 5.725 ( -8.383 0.000 0.000) 8.383 5.725 ( -8.383 0.000 0.000) 8.383 8.119 ( 5.774 0.000 0.000) 5.774 8.119 ( 5.774 0.000 0.000) 5.774 8.811 ( -3.104 0.000 0.000) 3.104 8.811 ( -3.104 0.000 0.000) 3.104 8.828 ( -1.157 0.000 0.000) 1.157 9.000 ( -4.933 0.000 0.000) 4.933 9.257 ( 0.271 0.000 0.000) 0.271 9.257 ( 0.271 0.000 0.000) 0.271 9.394 ( 3.241 0.000 0.000) 3.241 9.484 ( 4.811 0.000 0.000) 4.811 9.718 ( 2.313 0.000 0.000) 2.313 9.856 ( 2.816 0.000 0.000) 2.816 ======================= Grid point 3 (4/35) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.489 ( 16.097 0.000 0.000) 16.097 1.489 ( 16.097 0.000 0.000) 16.097 2.205 ( -0.073 0.000 0.000) 0.073 2.205 ( -0.073 0.000 0.000) 0.073 2.262 ( 8.683 0.000 0.000) 8.683 2.830 ( 4.186 0.000 0.000) 4.186 2.867 ( 38.878 0.000 0.000) 38.878 2.988 ( 10.311 0.000 0.000) 10.311 2.988 ( 10.311 0.000 0.000) 10.311 5.017 ( -27.165 0.000 0.000) 27.165 5.546 ( -8.534 0.000 0.000) 8.534 5.546 ( -8.534 0.000 0.000) 8.534 8.257 ( 7.586 0.000 0.000) 7.586 8.257 ( 7.586 0.000 0.000) 7.586 8.723 ( -5.524 0.000 0.000) 5.524 8.723 ( -5.524 0.000 0.000) 5.524 8.808 ( -0.738 0.000 0.000) 0.738 8.916 ( -3.202 0.000 0.000) 3.202 9.266 ( 0.590 0.000 0.000) 0.590 9.266 ( 0.590 0.000 0.000) 0.590 9.456 ( 2.594 0.000 0.000) 2.594 9.575 ( 3.996 0.000 0.000) 3.996 9.739 ( -0.003 0.000 0.000) 0.003 9.926 ( 3.423 0.000 0.000) 3.423 ======================= Grid point 4 (5/35) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.727 ( 6.597 0.000 0.000) 6.597 1.727 ( 6.597 0.000 0.000) 6.597 2.185 ( -1.233 0.000 0.000) 1.233 2.185 ( -1.233 0.000 0.000) 1.233 2.368 ( 2.472 0.000 0.000) 2.472 2.891 ( 1.600 0.000 0.000) 1.600 3.151 ( 4.664 0.000 0.000) 4.664 3.151 ( 4.664 0.000 0.000) 4.664 3.648 ( 36.105 0.000 0.000) 36.105 4.411 ( -31.570 0.000 0.000) 31.570 5.412 ( -3.818 0.000 0.000) 3.818 5.412 ( -3.818 0.000 0.000) 3.818 8.417 ( 7.686 0.000 0.000) 7.686 8.417 ( 7.686 0.000 0.000) 7.686 8.593 ( -6.930 0.000 0.000) 6.930 8.593 ( -6.930 0.000 0.000) 6.930 8.798 ( -0.237 0.000 0.000) 0.237 8.872 ( -1.100 0.000 0.000) 1.100 9.277 ( 0.309 0.000 0.000) 0.309 9.277 ( 0.309 0.000 0.000) 0.309 9.493 ( 0.976 0.000 0.000) 0.976 9.639 ( 2.047 0.000 0.000) 2.047 9.728 ( -0.711 0.000 0.000) 0.711 9.977 ( 1.386 0.000 0.000) 1.386 ======================= Grid point 10 (6/35) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.628 ( 14.397 14.397 0.000) 20.361 0.911 ( 21.296 21.296 0.000) 30.116 1.401 ( 31.659 31.659 0.000) 44.773 2.095 ( 2.146 2.146 0.000) 3.035 2.147 ( 4.722 4.722 0.000) 6.678 2.184 ( 5.878 5.878 0.000) 8.313 2.630 ( 0.947 0.947 0.000) 1.340 2.680 ( 3.478 3.478 0.000) 4.919 2.728 ( 5.819 5.819 0.000) 8.229 5.729 ( -8.826 -8.826 0.000) 12.482 5.791 ( -6.019 -6.019 0.000) 8.512 5.818 ( -4.430 -4.430 0.000) 6.265 8.040 ( 1.951 1.951 0.000) 2.759 8.062 ( 3.276 3.276 0.000) 4.634 8.828 ( -1.934 -1.934 0.000) 2.735 8.846 ( -0.803 -0.803 0.000) 1.135 8.854 ( -0.054 -0.054 0.000) 0.077 9.107 ( -3.165 -3.165 0.000) 4.476 9.179 ( -0.967 -0.967 0.000) 1.367 9.202 ( -3.286 -3.286 0.000) 4.648 9.417 ( 4.749 4.749 0.000) 6.717 9.444 ( 3.570 3.570 0.000) 5.049 9.682 ( 2.494 2.494 0.000) 3.527 9.829 ( 0.693 0.693 0.000) 0.980 ======================= Grid point 11 (7/35) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( 22.314 -1.021 0.000) 22.338 1.320 ( 18.504 17.908 0.000) 25.750 2.011 ( 22.646 12.398 0.000) 25.817 2.169 ( 4.370 -0.105 0.000) 4.372 2.240 ( 3.606 5.696 0.000) 6.742 2.384 ( 17.962 11.629 0.000) 21.398 2.681 ( 3.925 -2.340 0.000) 4.569 2.796 ( 7.989 1.558 0.000) 8.140 2.876 ( 8.519 6.452 0.000) 10.686 5.442 ( -18.727 -5.420 0.000) 19.495 5.649 ( -7.877 -7.132 0.000) 10.626 5.693 ( -7.581 -3.105 0.000) 8.192 8.113 ( 5.033 -0.153 0.000) 5.035 8.158 ( 5.986 3.674 0.000) 7.024 8.777 ( -3.071 -2.576 0.000) 4.008 8.810 ( -2.981 -0.071 0.000) 2.982 8.849 ( -0.541 1.381 0.000) 1.483 9.006 ( -5.215 -0.034 0.000) 5.215 9.150 ( -1.498 -7.242 0.000) 7.395 9.204 ( 1.636 -3.469 0.000) 3.835 9.485 ( 2.456 5.416 0.000) 5.947 9.533 ( 4.680 3.720 0.000) 5.978 9.732 ( 1.751 1.177 0.000) 2.109 9.857 ( 2.393 0.213 0.000) 2.403 ======================= Grid point 12 (8/35) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( 17.681 -2.552 0.000) 17.864 1.643 ( 12.796 12.953 0.000) 18.208 2.209 ( 1.197 0.951 0.000) 1.529 2.273 ( 5.831 -0.071 0.000) 5.831 2.280 ( 0.508 7.268 0.000) 7.286 2.759 ( 4.893 -5.160 0.000) 7.111 2.925 ( 22.016 4.890 0.000) 22.552 2.983 ( 9.426 -0.497 0.000) 9.439 3.105 ( 19.603 10.113 0.000) 22.058 4.988 ( -25.670 -2.661 0.000) 25.807 5.487 ( -7.420 -5.681 0.000) 9.345 5.530 ( -7.863 -1.623 0.000) 8.028 8.237 ( 7.053 -1.687 0.000) 7.252 8.298 ( 7.619 3.894 0.000) 8.556 8.694 ( -5.391 -2.578 0.000) 5.976 8.729 ( -4.821 0.681 0.000) 4.868 8.833 ( -0.898 2.164 0.000) 2.343 8.912 ( -3.746 -0.766 0.000) 3.823 9.139 ( 0.186 -8.856 0.000) 8.858 9.230 ( 0.933 -3.107 0.000) 3.244 9.531 ( 2.052 3.830 0.000) 4.346 9.619 ( 3.640 4.067 0.000) 5.458 9.745 ( -0.281 0.566 0.000) 0.632 9.918 ( 3.054 -0.641 0.000) 3.120 ======================= Grid point 13 (9/35) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.737 ( 9.306 0.366 0.000) 9.313 1.812 ( 2.999 6.939 0.000) 7.560 2.201 ( -0.883 1.677 0.000) 1.895 2.268 ( -0.866 8.147 0.000) 8.193 2.359 ( 2.198 -0.918 0.000) 2.382 2.826 ( 1.758 -6.108 0.000) 6.356 3.124 ( 4.085 -2.546 0.000) 4.813 3.135 ( 4.094 -1.294 0.000) 4.294 3.717 ( 31.937 6.539 0.000) 32.600 4.420 ( -29.126 1.166 0.000) 29.149 5.376 ( -2.937 -3.556 0.000) 4.612 5.404 ( -3.763 -0.956 0.000) 3.882 8.389 ( 7.488 -2.740 0.000) 7.974 8.456 ( 7.534 3.672 0.000) 8.381 8.564 ( -6.748 -2.520 0.000) 7.203 8.612 ( -6.651 2.037 0.000) 6.956 8.819 ( -0.334 1.973 0.000) 2.001 8.861 ( -1.299 -1.430 0.000) 1.932 9.146 ( 0.276 -9.073 0.000) 9.077 9.242 ( 0.304 -3.177 0.000) 3.191 9.562 ( 0.850 3.112 0.000) 3.226 9.679 ( 2.166 3.880 0.000) 4.444 9.728 ( -1.127 0.196 0.000) 1.144 9.964 ( 1.255 -1.180 0.000) 1.723 ======================= Grid point 20 (10/35) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( 10.801 10.801 0.000) 15.275 1.674 ( 15.345 15.345 0.000) 21.701 2.185 ( 1.892 1.892 0.000) 2.676 2.191 ( 5.013 5.013 0.000) 7.089 2.380 ( 7.130 7.130 0.000) 10.083 2.651 ( -0.421 -0.421 0.000) 0.596 2.740 ( 19.881 19.881 0.000) 28.115 2.851 ( 4.118 4.118 0.000) 5.823 3.033 ( 10.158 10.158 0.000) 14.366 5.265 ( -12.708 -12.708 0.000) 17.971 5.471 ( -8.973 -8.973 0.000) 12.689 5.603 ( -5.584 -5.584 0.000) 7.897 8.132 ( 2.248 2.248 0.000) 3.180 8.262 ( 6.354 6.354 0.000) 8.985 8.717 ( -3.356 -3.356 0.000) 4.746 8.801 ( -1.232 -1.232 0.000) 1.742 8.874 ( 0.908 0.908 0.000) 1.285 8.960 ( -5.152 -5.152 0.000) 7.287 9.025 ( -3.679 -3.679 0.000) 5.202 9.163 ( -0.528 -0.528 0.000) 0.747 9.556 ( 1.832 1.832 0.000) 2.591 9.623 ( 4.521 4.521 0.000) 6.394 9.755 ( 0.923 0.923 0.000) 1.306 9.871 ( 1.285 1.285 0.000) 1.818 ======================= Grid point 21 (11/35) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.427 ( 15.642 0.738 0.000) 15.660 1.906 ( 6.815 10.713 0.000) 12.697 2.240 ( 2.326 1.035 0.000) 2.546 2.252 ( 2.797 -0.455 0.000) 2.834 2.480 ( 2.261 11.335 0.000) 11.558 2.656 ( 0.801 -4.884 0.000) 4.950 2.960 ( 6.103 -0.920 0.000) 6.172 3.020 ( 7.262 3.452 0.000) 8.040 3.390 ( 24.142 17.304 0.000) 29.703 4.923 ( -20.339 -3.472 0.000) 20.633 5.325 ( -5.129 -9.847 0.000) 11.102 5.477 ( -6.406 -3.608 0.000) 7.352 8.204 ( 4.775 -1.152 0.000) 4.912 8.404 ( 7.380 6.211 0.000) 9.646 8.632 ( -5.336 -3.263 0.000) 6.255 8.751 ( -3.242 1.323 0.000) 3.501 8.846 ( -4.955 -6.544 0.000) 8.209 8.883 ( -0.052 2.039 0.000) 2.040 8.995 ( -0.072 -3.721 0.000) 3.722 9.161 ( -0.030 -3.338 0.000) 3.338 9.581 ( 0.911 1.458 0.000) 1.719 9.689 ( 1.645 1.360 0.000) 2.134 9.774 ( 1.159 2.854 0.000) 3.081 9.906 ( 1.799 -0.461 0.000) 1.857 ======================= Grid point 22 (12/35) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.724 ( 12.490 -1.384 0.000) 12.567 1.925 ( -4.676 2.628 0.000) 5.364 2.268 ( 1.024 5.214 0.000) 5.314 2.322 ( 2.663 -2.557 0.000) 3.692 2.486 ( -0.764 10.018 0.000) 10.047 2.673 ( 0.570 -6.624 0.000) 6.648 3.058 ( 2.724 -3.570 0.000) 4.491 3.111 ( 2.214 -0.914 0.000) 2.395 3.903 ( 24.492 11.545 0.000) 27.077 4.471 ( -22.803 4.131 0.000) 23.175 5.267 ( -0.754 -7.172 0.000) 7.211 5.365 ( -3.804 -3.020 0.000) 4.857 8.315 ( 5.375 -4.107 0.000) 6.765 8.506 ( -5.800 -2.839 0.000) 6.458 8.549 ( 6.307 4.896 0.000) 7.985 8.674 ( -4.575 3.897 0.000) 6.010 8.779 ( -1.446 -7.083 0.000) 7.229 8.876 ( -0.363 3.300 0.000) 3.320 9.000 ( 0.264 -4.055 0.000) 4.063 9.159 ( -0.095 -4.714 0.000) 4.715 9.595 ( 0.419 0.748 0.000) 0.857 9.700 ( -0.001 -1.331 0.000) 1.331 9.797 ( 0.743 5.058 0.000) 5.112 9.934 ( 0.789 -1.702 0.000) 1.876 ======================= Grid point 30 (13/35) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.512 ( 7.554 7.554 0.000) 10.683 2.012 ( -0.614 -0.614 0.000) 0.869 2.225 ( -0.105 -0.105 0.000) 0.148 2.316 ( 4.504 4.504 0.000) 6.369 2.537 ( -5.980 -5.980 0.000) 8.457 2.699 ( 7.832 7.832 0.000) 11.076 2.956 ( 1.043 1.043 0.000) 1.475 3.075 ( 1.942 1.942 0.000) 2.746 3.774 ( 19.880 19.880 0.000) 28.114 4.830 ( -7.303 -7.303 0.000) 10.328 5.132 ( -7.031 -7.031 0.000) 9.943 5.385 ( -5.359 -5.359 0.000) 7.579 8.202 ( 1.119 1.119 0.000) 1.582 8.530 ( 5.330 5.330 0.000) 7.538 8.562 ( -4.007 -4.007 0.000) 5.667 8.689 ( -6.162 -6.162 0.000) 8.714 8.774 ( 0.163 0.163 0.000) 0.230 8.904 ( 0.421 0.421 0.000) 0.596 8.979 ( 0.924 0.924 0.000) 1.307 9.101 ( -2.541 -2.541 0.000) 3.594 9.599 ( 0.471 0.471 0.000) 0.666 9.682 ( -1.174 -1.174 0.000) 1.661 9.840 ( 2.972 2.972 0.000) 4.203 9.901 ( -0.050 -0.050 0.000) 0.070 ======================= Grid point 31 (14/35) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.708 ( 10.626 0.481 0.000) 10.637 1.916 ( -7.832 -2.597 0.000) 8.251 2.249 ( 2.186 -4.114 0.000) 4.659 2.390 ( 2.085 5.608 0.000) 5.983 2.411 ( -5.248 -10.316 0.000) 11.574 2.791 ( 1.683 10.554 0.000) 10.687 2.998 ( 1.953 -2.043 0.000) 2.826 3.101 ( 0.634 -0.168 0.000) 0.656 4.171 ( 18.190 14.442 0.000) 23.226 4.585 ( -15.088 6.630 0.000) 16.481 5.088 ( 1.162 -10.171 0.000) 10.238 5.278 ( -4.181 -5.480 0.000) 6.893 8.245 ( 2.381 -2.341 0.000) 3.339 8.458 ( -4.606 -1.809 0.000) 4.949 8.577 ( -0.222 -6.821 0.000) 6.825 8.665 ( 2.137 1.528 0.000) 2.627 8.757 ( -1.358 3.797 0.000) 4.033 8.933 ( 2.414 1.013 0.000) 2.618 8.981 ( -1.468 2.179 0.000) 2.628 9.065 ( -0.725 -4.137 0.000) 4.200 9.604 ( 0.077 0.235 0.000) 0.247 9.661 ( -0.660 -2.309 0.000) 2.402 9.883 ( 1.129 3.159 0.000) 3.355 9.901 ( -0.039 -1.358 0.000) 1.359 ======================= Grid point 40 (15/35) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.757 ( 4.106 4.106 0.000) 5.807 1.847 ( -4.026 -4.026 0.000) 5.694 2.182 ( -1.573 -1.573 0.000) 2.225 2.226 ( -6.372 -6.372 0.000) 9.011 2.470 ( 2.055 2.055 0.000) 2.907 2.945 ( 3.545 3.545 0.000) 5.014 2.979 ( 0.336 0.336 0.000) 0.474 3.099 ( -0.106 -0.106 0.000) 0.150 4.467 ( 13.792 13.792 0.000) 19.505 4.679 ( -1.102 -1.102 0.000) 1.559 4.895 ( -5.970 -5.970 0.000) 8.443 5.164 ( -4.464 -4.464 0.000) 6.313 8.226 ( 0.175 0.175 0.000) 0.247 8.430 ( -1.943 -1.943 0.000) 2.748 8.443 ( -3.137 -3.137 0.000) 4.436 8.707 ( 1.282 1.282 0.000) 1.813 8.811 ( 1.320 1.320 0.000) 1.867 8.944 ( 1.047 1.047 0.000) 1.480 8.985 ( -2.497 -2.497 0.000) 3.532 9.048 ( 1.828 1.828 0.000) 2.585 9.606 ( 0.017 0.017 0.000) 0.024 9.620 ( -1.258 -1.258 0.000) 1.779 9.877 ( -0.610 -0.610 0.000) 0.862 9.928 ( 1.098 1.098 0.000) 1.553 ======================= Grid point 91 (16/35) ======================= q-point: ( 0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( 11.926 11.926 11.926) 20.656 0.826 ( 11.926 11.926 11.926) 20.656 1.804 ( 24.377 24.377 24.377) 42.222 2.123 ( 1.756 1.756 1.756) 3.042 2.123 ( 1.756 1.756 1.756) 3.042 2.314 ( 9.898 9.898 9.898) 17.144 2.617 ( 0.074 0.074 0.074) 0.128 2.756 ( 4.419 4.419 4.419) 7.653 2.756 ( 4.419 4.419 4.419) 7.653 5.686 ( -6.965 -6.965 -6.965) 12.063 5.686 ( -6.965 -6.965 -6.965) 12.063 5.781 ( -3.991 -3.991 -3.991) 6.912 8.070 ( 2.198 2.198 2.198) 3.808 8.070 ( 2.198 2.198 2.198) 3.808 8.823 ( -1.347 -1.347 -1.347) 2.333 8.838 ( -0.742 -0.742 -0.742) 1.285 8.838 ( -0.742 -0.742 -0.742) 1.285 9.093 ( -2.805 -2.805 -2.805) 4.859 9.155 ( -1.833 -1.833 -1.833) 3.175 9.155 ( -1.833 -1.833 -1.833) 3.175 9.473 ( 3.327 3.327 3.327) 5.763 9.473 ( 3.327 3.327 3.327) 5.763 9.705 ( 2.005 2.005 2.005) 3.473 9.842 ( 1.022 1.022 1.022) 1.771 ======================= Grid point 92 (17/35) ======================= q-point: ( 0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.179 ( 22.071 2.282 2.282) 22.306 1.193 ( 18.106 4.412 4.412) 19.151 2.159 ( 8.047 6.214 6.214) 11.915 2.180 ( 2.465 0.173 0.173) 2.478 2.209 ( 7.874 2.978 2.978) 8.930 2.614 ( 19.691 18.687 18.687) 32.957 2.645 ( 2.683 -2.101 -2.101) 4.004 2.862 ( 8.647 4.100 4.100) 10.411 2.898 ( 7.642 3.286 3.286) 8.944 5.401 ( -17.975 -4.171 -4.171) 18.918 5.572 ( -6.772 -7.119 -7.119) 12.134 5.667 ( -6.818 -2.663 -2.663) 7.789 8.137 ( 4.990 1.049 1.049) 5.206 8.154 ( 5.343 1.549 1.549) 5.775 8.775 ( -3.164 -1.293 -1.293) 3.654 8.790 ( -3.217 -0.747 -0.747) 3.386 8.846 ( 0.239 -0.379 -0.379) 0.587 9.000 ( -5.162 -1.096 -1.096) 5.390 9.110 ( -2.160 -3.706 -3.706) 5.669 9.157 ( 0.834 -3.072 -3.072) 4.424 9.535 ( 3.164 3.809 3.809) 6.247 9.556 ( 3.913 2.098 2.098) 4.910 9.746 ( 1.475 1.155 1.155) 2.201 9.870 ( 1.914 1.006 1.006) 2.385 ======================= Grid point 93 (18/35) ======================= q-point: ( 0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.523 ( 13.763 1.433 1.433) 13.912 1.600 ( 18.021 1.586 1.586) 18.160 2.206 ( -0.029 -0.128 -0.128) 0.183 2.266 ( 2.807 0.509 0.509) 2.897 2.324 ( 4.017 2.946 2.946) 5.788 2.716 ( 3.757 -4.174 -4.174) 6.997 2.919 ( 8.953 1.372 1.372) 9.161 3.049 ( 6.752 1.432 1.432) 7.049 3.232 ( 26.827 13.830 13.830) 33.200 4.970 ( -24.082 -1.586 -1.586) 24.186 5.430 ( -6.601 -5.264 -5.264) 9.950 5.524 ( -6.707 -0.924 -0.924) 6.833 8.263 ( 7.201 0.108 0.108) 7.203 8.281 ( 6.943 1.027 1.027) 7.093 8.695 ( -4.806 -1.192 -1.192) 5.093 8.706 ( -5.088 -0.720 -0.720) 5.189 8.843 ( -0.481 0.866 0.866) 1.316 8.903 ( -4.004 -1.204 -1.204) 4.351 9.077 ( -0.990 -5.990 -5.990) 8.529 9.176 ( 0.917 -3.338 -3.338) 4.809 9.593 ( 2.390 3.730 3.730) 5.791 9.629 ( 3.173 1.539 1.539) 3.847 9.755 ( -0.448 0.898 0.898) 1.347 9.919 ( 2.537 0.030 0.030) 2.538 ======================= Grid point 94 (19/35) ======================= q-point: ( 0.44 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( 5.701 -0.064 -0.064) 5.701 1.873 ( 7.810 3.733 3.733) 9.427 2.189 ( -1.028 0.040 0.040) 1.030 2.268 ( -1.286 0.251 0.251) 1.334 2.394 ( 2.123 2.638 2.638) 4.293 2.776 ( 1.711 -4.995 -4.995) 7.268 3.045 ( 3.397 -4.838 -4.838) 7.638 3.151 ( 2.825 -0.701 -0.701) 2.993 3.808 ( 27.885 8.532 8.532) 30.383 4.445 ( -26.390 2.600 2.600) 26.645 5.328 ( -2.835 -3.703 -3.703) 5.955 5.420 ( -2.901 0.492 0.492) 2.983 8.418 ( 7.639 -0.557 -0.557) 7.680 8.427 ( 7.045 0.356 0.356) 7.063 8.581 ( -6.205 -0.590 -0.590) 6.261 8.582 ( -6.844 -0.263 -0.263) 6.854 8.833 ( -0.351 1.236 1.236) 1.783 8.848 ( -1.387 -1.555 -1.555) 2.600 9.067 ( -0.146 -7.203 -7.203) 10.188 9.190 ( 0.385 -3.460 -3.460) 4.908 9.627 ( 0.878 3.616 3.616) 5.188 9.683 ( 2.010 1.009 1.009) 2.465 9.736 ( -1.190 0.895 0.895) 1.738 9.958 ( 1.083 -0.638 -0.638) 1.409 ======================= Grid point 101 (20/35) ======================= q-point: ( 0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( 8.796 8.796 6.745) 14.150 1.489 ( 15.526 15.526 -11.454) 24.765 2.180 ( 1.175 1.175 -0.349) 1.698 2.219 ( 2.187 2.187 -2.021) 3.695 2.337 ( 5.492 5.492 1.743) 7.961 2.617 ( -0.621 -0.621 -2.607) 2.751 2.903 ( 2.692 2.692 4.018) 5.535 2.951 ( 7.403 7.403 7.489) 12.872 3.121 ( 20.791 20.791 14.813) 32.924 5.252 ( -11.625 -11.625 -1.217) 16.486 5.403 ( -7.723 -7.723 -6.462) 12.690 5.590 ( -4.702 -4.702 -1.370) 6.789 8.156 ( 2.088 2.088 2.347) 3.772 8.238 ( 5.592 5.592 -1.662) 8.081 8.719 ( -3.489 -3.489 0.027) 4.934 8.781 ( -1.512 -1.512 -1.757) 2.768 8.837 ( -0.087 -0.087 -3.329) 3.331 8.942 ( -4.609 -4.609 -1.818) 6.768 9.026 ( -3.506 -3.506 0.016) 4.959 9.119 ( -0.824 -0.824 -3.851) 4.023 9.588 ( 1.876 1.876 2.753) 3.823 9.627 ( 3.883 3.883 0.576) 5.522 9.769 ( 0.932 0.932 1.079) 1.703 9.892 ( 1.210 1.210 1.659) 2.383 ======================= Grid point 102 (21/35) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( 14.197 -1.254 4.053) 14.817 1.772 ( 11.366 9.846 -10.666) 18.436 2.216 ( 1.528 0.031 -2.138) 2.628 2.252 ( 1.236 -0.447 -1.371) 1.899 2.419 ( 2.794 5.815 -3.108) 7.161 2.620 ( 0.793 -4.944 -3.384) 6.044 2.938 ( 1.170 -0.123 -0.721) 1.379 3.060 ( 3.922 0.170 0.402) 3.946 3.582 ( 23.033 19.006 16.859) 34.292 4.934 ( -18.629 -1.822 1.102) 18.751 5.285 ( -4.165 -8.642 -3.601) 10.247 5.489 ( -4.885 -2.544 0.802) 5.565 8.227 ( 4.740 -1.520 2.141) 5.418 8.367 ( 6.829 5.527 -3.087) 9.312 8.634 ( -5.026 -3.517 0.151) 6.136 8.722 ( -3.702 1.136 -2.736) 4.741 8.828 ( -3.326 -6.253 -1.915) 7.337 8.857 ( -0.651 -0.598 -2.166) 2.339 8.972 ( -2.148 -2.208 -2.259) 3.820 9.111 ( -0.117 -3.222 -3.937) 5.088 9.623 ( 1.566 0.553 3.282) 3.678 9.688 ( 1.847 2.223 -0.008) 2.890 9.781 ( 0.438 1.896 0.671) 2.058 9.919 ( 1.333 0.028 1.065) 1.707 ======================= Grid point 103 (22/35) ======================= q-point: ( 0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.720 ( 8.614 -1.178 -0.400) 8.703 1.913 ( 2.016 0.160 -1.424) 2.474 2.229 ( 0.559 3.178 -3.691) 4.902 2.271 ( 0.010 -0.595 -3.905) 3.950 2.462 ( 1.486 4.207 -2.370) 5.052 2.634 ( 0.332 -7.842 -3.633) 8.649 2.951 ( 0.250 -4.147 -7.804) 8.841 3.114 ( 1.343 -2.621 -1.879) 3.493 4.036 ( 20.861 13.230 11.839) 27.393 4.531 ( -19.834 5.807 5.605) 21.413 5.230 ( -1.236 -5.987 -2.562) 6.628 5.410 ( -2.292 -1.610 3.218) 4.266 8.336 ( 5.229 -4.545 1.909) 7.186 8.498 ( 3.216 1.959 -3.125) 4.893 8.525 ( -2.560 -0.691 0.225) 2.661 8.637 ( -4.663 3.401 -3.385) 6.691 8.767 ( -1.570 -7.060 -1.105) 7.316 8.864 ( 0.286 1.387 -1.236) 1.880 8.938 ( -1.009 -3.361 -5.857) 6.828 9.111 ( 0.049 -4.363 -3.594) 5.653 9.649 ( 0.816 -0.155 3.959) 4.045 9.704 ( 0.035 -0.296 0.316) 0.434 9.790 ( 0.328 3.963 -0.416) 3.999 9.940 ( 0.605 -0.998 0.426) 1.242 ======================= Grid point 111 (23/35) ======================= q-point: ( 0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.524 ( 6.471 6.471 1.208) 9.231 1.917 ( 3.144 3.144 -8.797) 9.857 2.201 ( -0.318 -0.318 -2.236) 2.281 2.270 ( 1.564 1.564 -4.251) 4.792 2.510 ( -5.501 -5.501 -2.523) 8.179 2.547 ( 5.935 5.935 -11.005) 13.841 2.915 ( -1.695 -1.695 -3.835) 4.523 3.061 ( -0.151 -0.151 -2.915) 2.923 3.968 ( 18.496 18.496 16.301) 30.821 4.874 ( -5.761 -5.761 4.099) 9.120 5.120 ( -5.648 -5.648 -0.846) 8.033 5.423 ( -3.738 -3.738 3.321) 6.243 8.220 ( 0.953 0.953 1.688) 2.160 8.484 ( 5.392 5.392 -4.042) 8.631 8.560 ( -4.068 -4.068 -0.283) 5.760 8.678 ( -6.179 -6.179 -1.154) 8.814 8.742 ( -0.091 -0.091 -3.152) 3.155 8.839 ( -0.515 -0.515 -5.155) 5.206 8.969 ( 0.352 0.352 -1.665) 1.738 9.047 ( -2.831 -2.831 -4.620) 6.113 9.633 ( 0.511 0.511 2.762) 2.855 9.700 ( -0.599 -0.599 1.364) 1.606 9.826 ( 2.015 2.015 -1.000) 3.019 9.921 ( 0.197 0.197 1.389) 1.416 ======================= Grid point 112 (24/35) ======================= q-point: ( 0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.699 ( 9.289 -0.007 -0.850) 9.328 1.886 ( -5.412 -2.599 -3.025) 6.722 2.220 ( 1.878 -3.654 -2.802) 4.972 2.302 ( 0.921 3.345 -7.659) 8.408 2.393 ( -4.556 -9.723 -1.898) 10.904 2.649 ( 3.037 7.740 -12.138) 14.712 2.886 ( -0.906 -2.175 -9.525) 9.812 3.056 ( -0.230 -3.010 -5.443) 6.224 4.320 ( 15.471 14.124 12.825) 24.563 4.669 ( -12.609 7.243 7.608) 16.411 5.086 ( 0.599 -8.100 0.496) 8.138 5.353 ( -2.430 -3.898 6.261) 7.765 8.259 ( 2.278 -2.545 1.405) 3.693 8.458 ( -4.287 -2.098 0.007) 4.772 8.559 ( 0.849 -4.318 -2.052) 4.856 8.627 ( 1.143 -0.623 -3.121) 3.382 8.716 ( -1.822 3.806 -3.922) 5.761 8.861 ( 2.275 -1.060 -6.183) 6.673 8.939 ( -2.861 1.505 -3.941) 5.097 9.022 ( 0.069 -3.832 -3.574) 5.241 9.644 ( 0.476 -0.207 3.043) 3.087 9.682 ( -0.789 -1.533 1.805) 2.497 9.853 ( 0.630 1.731 -1.784) 2.565 9.926 ( 0.191 -0.101 1.202) 1.221 ======================= Grid point 121 (25/35) ======================= q-point: ( 0.44 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.738 ( 3.632 3.632 -1.814) 5.447 1.820 ( -3.707 -3.707 -2.613) 5.857 2.157 ( -1.408 -1.408 -2.396) 3.115 2.207 ( -6.483 -6.483 -1.775) 9.338 2.361 ( 1.544 1.544 -10.006) 10.242 2.792 ( 4.998 4.998 -13.548) 15.281 2.860 ( -0.583 -0.583 -10.870) 10.901 2.997 ( -2.416 -2.416 -9.887) 10.460 4.590 ( 11.867 11.867 10.753) 19.932 4.769 ( -0.521 -0.521 8.049) 8.083 4.931 ( -4.760 -4.760 3.981) 7.820 5.272 ( -3.103 -3.103 9.257) 10.244 8.238 ( 0.082 0.082 1.130) 1.136 8.427 ( -1.949 -1.949 -0.355) 2.780 8.438 ( -3.035 -3.035 -0.451) 4.315 8.663 ( 1.363 1.363 -4.039) 4.475 8.782 ( 1.949 1.949 -3.355) 4.341 8.852 ( 0.896 0.896 -7.869) 7.970 8.911 ( -3.339 -3.339 -5.832) 7.503 9.005 ( 0.949 0.949 -4.186) 4.396 9.642 ( 0.046 0.046 2.791) 2.791 9.653 ( -0.992 -0.992 2.601) 2.955 9.864 ( -0.099 -0.099 -1.279) 1.287 9.935 ( 0.513 0.513 0.380) 0.819 ======================= Grid point 182 (26/35) ======================= q-point: ( 0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.389 ( 6.343 6.343 6.343) 10.987 1.389 ( 6.343 6.343 6.343) 10.987 2.176 ( -0.302 -0.302 -0.302) 0.522 2.176 ( -0.302 -0.302 -0.302) 0.522 2.383 ( 1.077 1.077 1.077) 1.865 2.567 ( -2.087 -2.087 -2.087) 3.614 2.980 ( 0.860 0.860 0.860) 1.489 2.980 ( 0.860 0.860 0.860) 1.489 3.545 ( 22.067 22.067 22.067) 38.222 5.221 ( -6.337 -6.337 -6.337) 10.976 5.221 ( -6.337 -6.337 -6.337) 10.976 5.550 ( -2.420 -2.420 -2.420) 4.191 8.224 ( 2.487 2.487 2.487) 4.308 8.224 ( 2.487 2.487 2.487) 4.308 8.695 ( -2.816 -2.816 -2.816) 4.878 8.756 ( -2.223 -2.223 -2.223) 3.850 8.756 ( -2.223 -2.223 -2.223) 3.850 8.882 ( -4.049 -4.049 -4.049) 7.014 9.026 ( -2.484 -2.484 -2.484) 4.302 9.026 ( -2.484 -2.484 -2.484) 4.302 9.649 ( 2.147 2.147 2.147) 3.719 9.649 ( 2.147 2.147 2.147) 3.719 9.789 ( 0.734 0.734 0.734) 1.271 9.922 ( 1.098 1.098 1.098) 1.901 ======================= Grid point 183 (27/35) ======================= q-point: ( 0.33 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.579 ( 8.421 1.060 1.060) 8.554 1.583 ( 13.939 -0.754 -0.754) 13.980 2.176 ( -0.146 -1.495 -1.495) 2.120 2.197 ( 1.932 -2.884 -2.884) 4.514 2.376 ( -1.057 -1.997 -1.997) 3.015 2.536 ( -0.857 -4.539 -4.539) 6.476 2.910 ( -5.461 -2.607 -2.607) 6.589 3.022 ( 0.980 -3.810 -3.810) 5.477 3.967 ( 19.256 19.319 19.319) 33.425 4.967 ( -13.656 1.978 1.978) 13.939 5.193 ( -1.106 -5.110 -5.110) 7.310 5.501 ( -2.176 0.288 0.288) 2.214 8.273 ( 3.860 0.710 0.710) 3.988 8.323 ( 5.293 0.816 0.816) 5.417 8.622 ( -3.970 -2.461 -2.461) 5.279 8.665 ( -4.698 -1.490 -1.490) 5.149 8.762 ( 0.338 -4.955 -4.955) 7.015 8.792 ( -4.256 -3.883 -3.883) 6.947 8.930 ( -4.214 -1.207 -1.207) 4.547 9.027 ( 0.050 -4.285 -4.285) 6.061 9.677 ( 1.249 1.206 1.206) 2.114 9.698 ( 1.891 1.445 1.445) 2.784 9.796 ( -0.046 0.648 0.648) 0.917 9.937 ( 0.478 0.565 0.565) 0.931 ======================= Grid point 184 (28/35) ======================= q-point: ( 0.44 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.707 ( 3.575 -1.116 -1.116) 3.908 1.858 ( 10.383 -3.666 -3.666) 11.606 2.168 ( -0.440 -1.285 -1.285) 1.869 2.189 ( -3.093 -3.851 -3.851) 6.264 2.394 ( 2.864 -3.855 -3.855) 6.158 2.530 ( 0.000 -6.762 -6.762) 9.563 2.782 ( -5.554 -8.112 -8.112) 12.746 3.028 ( -0.042 -6.254 -6.254) 8.844 4.323 ( 15.317 15.145 15.145) 26.332 4.682 ( -13.703 8.694 8.694) 18.410 5.178 ( -0.356 -2.627 -2.627) 3.732 5.469 ( -0.856 2.180 2.180) 3.199 8.362 ( 4.034 -1.571 -1.571) 4.606 8.430 ( 5.002 -0.340 -0.340) 5.025 8.539 ( -4.218 -1.572 -1.572) 4.768 8.567 ( -4.152 -0.839 -0.839) 4.318 8.730 ( -1.591 -3.912 -3.912) 5.756 8.764 ( -0.097 -6.622 -6.622) 9.366 8.868 ( -1.585 -0.564 -0.564) 1.774 9.028 ( 0.022 -4.703 -4.703) 6.651 9.695 ( 0.501 0.343 0.343) 0.698 9.724 ( 0.634 1.159 1.159) 1.757 9.791 ( -0.227 0.842 0.842) 1.212 9.944 ( 0.178 -0.100 -0.100) 0.228 ======================= Grid point 192 (29/35) ======================= q-point: ( 0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.559 ( 3.712 3.712 2.175) 5.682 1.712 ( 5.888 5.888 -9.357) 12.526 2.143 ( -1.119 -1.119 -3.083) 3.466 2.167 ( -1.098 -1.098 -5.048) 5.281 2.338 ( -0.902 -0.902 -9.464) 9.550 2.441 ( -4.802 -4.802 -4.198) 7.984 2.811 ( -7.353 -7.353 -6.072) 12.042 2.934 ( -3.948 -3.948 -9.483) 11.005 4.332 ( 16.207 16.207 17.956) 29.117 4.981 ( -2.525 -2.525 5.926) 6.918 5.108 ( -1.660 -1.660 -0.360) 2.374 5.500 ( -0.300 -0.300 3.895) 3.918 8.268 ( 0.485 0.485 2.995) 3.073 8.394 ( 4.420 4.420 -4.096) 7.474 8.548 ( -4.018 -4.018 -1.086) 5.785 8.640 ( -5.130 -5.130 -2.589) 7.703 8.656 ( -1.278 -1.278 -4.836) 5.163 8.725 ( -2.439 -2.439 -5.668) 6.634 8.915 ( -1.269 -1.269 -3.169) 3.641 8.945 ( -2.922 -2.922 -4.918) 6.424 9.688 ( 0.367 0.367 2.323) 2.380 9.722 ( 0.437 0.437 0.588) 0.853 9.808 ( 0.531 0.531 -0.788) 1.089 9.941 ( -0.067 -0.067 0.461) 0.471 ======================= Grid point 193 (30/35) ======================= q-point: ( 0.44 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.675 ( 5.365 -1.170 -1.403) 5.668 1.795 ( 1.859 -2.453 -5.697) 6.475 2.122 ( -2.174 -2.027 -8.361) 8.874 2.149 ( 0.913 -2.452 -4.298) 5.032 2.330 ( -2.310 -6.121 -5.520) 8.560 2.384 ( 1.604 -1.964 -11.271) 11.552 2.650 ( -6.481 -4.610 -12.850) 15.112 2.877 ( -1.556 -8.211 -11.707) 14.384 4.616 ( 11.386 13.162 14.995) 22.972 4.858 ( -7.857 7.959 10.053) 15.039 5.119 ( 0.999 -3.363 2.454) 4.281 5.493 ( -0.284 0.203 6.834) 6.843 8.298 ( 1.805 -2.767 2.189) 3.963 8.450 ( -1.534 -1.117 -1.663) 2.524 8.493 ( 1.185 -0.504 -3.116) 3.372 8.565 ( -1.530 -4.200 -3.095) 5.437 8.618 ( -2.212 0.453 -4.888) 5.385 8.705 ( -0.002 -2.029 -8.385) 8.627 8.862 ( -2.049 -0.622 -3.233) 3.878 8.930 ( 0.027 -4.212 -5.213) 6.702 9.695 ( 0.273 -0.158 1.688) 1.717 9.721 ( -0.279 -0.993 1.635) 1.934 9.816 ( 0.209 0.996 -1.898) 2.154 9.939 ( -0.095 -0.275 0.073) 0.300 ======================= Grid point 202 (31/35) ======================= q-point: ( 0.44 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.688 ( 2.295 2.295 -2.919) 4.365 1.745 ( -2.541 -2.541 -4.563) 5.808 2.091 ( -1.192 -1.192 -3.856) 4.209 2.107 ( -0.409 -0.409 -13.840) 13.852 2.160 ( -6.527 -6.527 -2.742) 9.629 2.463 ( 5.595 5.595 -17.380) 19.097 2.583 ( -2.580 -2.580 -15.284) 15.713 2.721 ( -5.828 -5.828 -16.342) 18.303 4.842 ( 8.726 8.726 12.858) 17.822 4.964 ( 0.505 0.505 10.138) 10.163 5.049 ( -2.120 -2.120 7.002) 7.617 5.485 ( -0.517 -0.517 10.755) 10.780 8.270 ( -0.185 -0.185 1.969) 1.986 8.416 ( -1.910 -1.910 -0.665) 2.781 8.425 ( -2.578 -2.578 -0.912) 3.758 8.561 ( 1.451 1.451 -5.485) 5.856 8.656 ( 1.001 1.001 -8.269) 8.389 8.672 ( -0.271 -0.271 -9.006) 9.014 8.814 ( -2.813 -2.813 -3.457) 5.271 8.895 ( -0.076 -0.076 -6.051) 6.052 9.693 ( -0.011 -0.011 1.858) 1.858 9.701 ( -0.718 -0.718 1.705) 1.984 9.826 ( 0.151 0.151 -2.419) 2.428 9.936 ( -0.065 -0.065 -0.379) 0.390 ======================= Grid point 273 (32/35) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( 1.066 1.066 1.066) 1.847 1.607 ( 1.066 1.066 1.066) 1.847 2.091 ( -2.147 -2.147 -2.147) 3.718 2.091 ( -2.147 -2.147 -2.147) 3.718 2.158 ( -7.659 -7.659 -7.659) 13.266 2.346 ( -4.968 -4.968 -4.968) 8.605 2.689 ( -9.753 -9.753 -9.753) 16.892 2.689 ( -9.753 -9.753 -9.753) 16.892 4.661 ( 14.090 14.090 14.090) 24.405 5.095 ( 1.873 1.873 1.873) 3.244 5.095 ( 1.873 1.873 1.873) 3.244 5.571 ( 2.935 2.935 2.935) 5.084 8.336 ( 1.039 1.039 1.039) 1.799 8.336 ( 1.039 1.039 1.039) 1.799 8.505 ( -3.101 -3.101 -3.101) 5.372 8.574 ( -3.316 -3.316 -3.316) 5.744 8.574 ( -3.316 -3.316 -3.316) 5.744 8.623 ( -4.092 -4.092 -4.092) 7.087 8.857 ( -2.874 -2.874 -2.874) 4.979 8.857 ( -2.874 -2.874 -2.874) 4.979 9.722 ( 0.342 0.342 0.342) 0.593 9.722 ( 0.342 0.342 0.342) 0.593 9.793 ( -0.668 -0.668 -0.668) 1.158 9.941 ( -0.392 -0.392 -0.392) 0.678 ======================= Grid point 274 (33/35) ======================= q-point: ( 0.44 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.642 ( 0.961 -1.862 -1.862) 2.803 1.686 ( 5.851 -3.851 -3.851) 7.993 1.968 ( -6.822 -6.853 -6.853) 11.852 2.081 ( 0.371 -2.834 -2.834) 4.025 2.144 ( 4.196 -6.894 -6.894) 10.615 2.255 ( -3.135 -6.329 -6.329) 9.483 2.407 ( -11.685 -9.567 -9.567) 17.877 2.609 ( -2.095 -13.720 -13.720) 19.516 4.893 ( 8.338 11.723 11.723) 18.557 5.046 ( -3.666 7.863 7.863) 11.708 5.167 ( 1.903 1.878 1.878) 3.268 5.613 ( 1.098 4.771 4.771) 6.836 8.331 ( 0.417 0.124 0.124) 0.452 8.396 ( 1.767 -1.205 -1.205) 2.455 8.455 ( -0.933 -2.427 -2.427) 3.557 8.502 ( -2.461 -2.181 -2.181) 3.946 8.529 ( -1.711 -4.452 -4.452) 6.524 8.567 ( -1.375 -3.952 -3.952) 5.756 8.807 ( -1.301 -2.340 -2.340) 3.556 8.828 ( -0.723 -4.331 -4.331) 6.167 9.714 ( -0.284 0.327 0.327) 0.542 9.735 ( 0.254 -0.355 -0.355) 0.562 9.782 ( -0.340 -1.135 -1.135) 1.640 9.932 ( -0.279 -0.568 -0.568) 0.851 ======================= Grid point 283 (34/35) ======================= q-point: ( 0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.627 ( 0.501 0.501 -2.904) 2.990 1.645 ( -0.545 -0.545 -4.876) 4.937 1.844 ( -4.608 -4.608 -11.344) 13.083 2.014 ( -1.246 -1.246 -3.301) 3.742 2.104 ( -6.228 -6.228 -2.572) 9.176 2.140 ( 3.772 3.772 -13.195) 14.232 2.282 ( -4.743 -4.743 -13.311) 14.906 2.373 ( -7.224 -7.224 -16.857) 19.711 5.078 ( 6.270 6.270 9.843) 13.248 5.151 ( 1.298 1.298 7.702) 7.918 5.185 ( 0.438 0.438 5.707) 5.741 5.679 ( 1.666 1.666 7.862) 8.207 8.313 ( -0.624 -0.624 2.173) 2.345 8.397 ( -0.886 -0.886 -2.099) 2.444 8.398 ( -1.606 -1.606 -1.319) 2.626 8.463 ( 0.151 0.151 -3.522) 3.528 8.498 ( -0.471 -0.471 -6.276) 6.311 8.514 ( -1.506 -1.506 -6.049) 6.413 8.755 ( -1.812 -1.812 -2.478) 3.565 8.782 ( -0.790 -0.790 -4.636) 4.769 9.715 ( -0.189 -0.189 0.406) 0.486 9.719 ( -0.561 -0.561 0.248) 0.831 9.770 ( -0.207 -0.207 -2.788) 2.803 9.922 ( -0.316 -0.316 -0.807) 0.923 ======================= Grid point 364 (35/35) ======================= q-point: ( 0.44 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 2.72e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.581 ( -1.037 -1.037 -1.037) 1.796 1.581 ( -1.037 -1.037 -1.037) 1.796 1.662 ( -6.138 -6.138 -6.138) 10.631 1.974 ( -1.524 -1.524 -1.524) 2.640 1.974 ( -1.524 -1.524 -1.524) 2.640 2.053 ( -3.404 -3.404 -3.404) 5.897 2.089 ( -6.660 -6.660 -6.660) 11.536 2.089 ( -6.660 -6.660 -6.660) 11.536 5.226 ( 4.462 4.462 4.462) 7.729 5.260 ( 2.084 2.084 2.084) 3.610 5.260 ( 2.084 2.084 2.084) 3.610 5.790 ( 2.841 2.841 2.841) 4.920 8.349 ( -0.405 -0.405 -0.405) 0.702 8.349 ( -0.405 -0.405 -0.405) 0.702 8.361 ( -1.320 -1.320 -1.320) 2.286 8.424 ( -1.135 -1.135 -1.135) 1.966 8.424 ( -1.135 -1.135 -1.135) 1.966 8.435 ( -1.720 -1.720 -1.720) 2.979 8.717 ( -1.348 -1.348 -1.348) 2.335 8.717 ( -1.348 -1.348 -1.348) 2.335 9.716 ( -0.247 -0.247 -0.247) 0.427 9.716 ( -0.247 -0.247 -0.247) 0.427 9.728 ( -0.963 -0.963 -0.963) 1.668 9.909 ( -0.403 -0.403 -0.403) 0.698 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/17496 10.0 937.767 937.767 937.767 -0.000 -0.000 0.000 3/17496 20.0 398.039 398.039 398.039 -0.000 -0.000 0.000 3/17496 30.0 251.334 251.334 251.334 -0.000 -0.000 0.000 3/17496 40.0 191.497 191.497 191.497 -0.000 -0.000 0.000 3/17496 50.0 155.374 155.374 155.374 -0.000 0.000 0.000 3/17496 60.0 128.558 128.558 128.558 -0.000 0.000 0.000 3/17496 70.0 107.248 107.248 107.248 -0.000 0.000 0.000 3/17496 80.0 90.328 90.328 90.328 0.000 0.000 0.000 3/17496 90.0 77.063 77.063 77.063 0.000 0.000 0.000 3/17496 100.0 66.711 66.711 66.711 0.000 0.000 0.000 3/17496 110.0 58.593 58.593 58.593 0.000 0.000 0.000 3/17496 120.0 52.155 52.155 52.155 0.000 0.000 0.000 3/17496 130.0 46.977 46.977 46.977 0.000 0.000 0.000 3/17496 140.0 42.748 42.748 42.748 0.000 0.000 0.000 3/17496 150.0 39.243 39.243 39.243 0.000 0.000 0.000 3/17496 160.0 36.298 36.298 36.298 0.000 0.000 0.000 3/17496 170.0 33.791 33.791 33.791 0.000 0.000 0.000 3/17496 180.0 31.633 31.633 31.633 0.000 0.000 0.000 3/17496 190.0 29.754 29.754 29.754 0.000 0.000 0.000 3/17496 200.0 28.105 28.105 28.105 0.000 0.000 0.000 3/17496 210.0 26.644 26.644 26.644 0.000 0.000 0.000 3/17496 220.0 25.341 25.341 25.341 0.000 0.000 0.000 3/17496 230.0 24.170 24.170 24.170 0.000 0.000 0.000 3/17496 240.0 23.112 23.112 23.112 0.000 0.000 0.000 3/17496 250.0 22.151 22.151 22.151 0.000 0.000 0.000 3/17496 260.0 21.273 21.273 21.273 0.000 0.000 0.000 3/17496 270.0 20.468 20.468 20.468 0.000 0.000 0.000 3/17496 280.0 19.726 19.726 19.726 0.000 0.000 0.000 3/17496 290.0 19.041 19.041 19.041 0.000 0.000 0.000 3/17496 300.0 18.405 18.405 18.405 0.000 0.000 0.000 3/17496 310.0 17.814 17.814 17.814 0.000 0.000 0.000 3/17496 320.0 17.262 17.262 17.262 0.000 0.000 0.000 3/17496 330.0 16.745 16.745 16.745 0.000 0.000 0.000 3/17496 340.0 16.261 16.261 16.261 0.000 0.000 0.000 3/17496 350.0 15.806 15.806 15.806 0.000 0.000 0.000 3/17496 360.0 15.377 15.377 15.377 0.000 0.000 0.000 3/17496 370.0 14.972 14.972 14.972 0.000 0.000 0.000 3/17496 380.0 14.590 14.590 14.590 0.000 0.000 0.000 3/17496 390.0 14.227 14.227 14.227 0.000 0.000 0.000 3/17496 400.0 13.883 13.883 13.883 0.000 0.000 0.000 3/17496 410.0 13.556 13.556 13.556 0.000 0.000 0.000 3/17496 420.0 13.245 13.245 13.245 0.000 0.000 0.000 3/17496 430.0 12.949 12.949 12.949 0.000 0.000 0.000 3/17496 440.0 12.666 12.666 12.666 0.000 0.000 0.000 3/17496 450.0 12.396 12.396 12.396 0.000 0.000 0.000 3/17496 460.0 12.138 12.138 12.138 0.000 0.000 0.000 3/17496 470.0 11.890 11.890 11.890 0.000 0.000 0.000 3/17496 480.0 11.653 11.653 11.653 0.000 0.000 0.000 3/17496 490.0 11.426 11.426 11.426 0.000 0.000 0.000 3/17496 500.0 11.208 11.208 11.208 0.000 0.000 0.000 3/17496 510.0 10.998 10.998 10.998 0.000 0.000 0.000 3/17496 520.0 10.796 10.796 10.796 0.000 0.000 0.000 3/17496 530.0 10.602 10.602 10.602 0.000 0.000 0.000 3/17496 540.0 10.414 10.414 10.414 0.000 0.000 0.000 3/17496 550.0 10.234 10.234 10.234 0.000 0.000 0.000 3/17496 560.0 10.060 10.060 10.060 0.000 0.000 0.000 3/17496 570.0 9.892 9.892 9.892 0.000 0.000 0.000 3/17496 580.0 9.729 9.729 9.729 0.000 0.000 0.000 3/17496 590.0 9.572 9.572 9.572 0.000 0.000 0.000 3/17496 600.0 9.421 9.421 9.421 0.000 0.000 0.000 3/17496 610.0 9.274 9.274 9.274 0.000 0.000 0.000 3/17496 620.0 9.131 9.131 9.131 0.000 0.000 0.000 3/17496 630.0 8.993 8.993 8.993 0.000 0.000 0.000 3/17496 640.0 8.860 8.860 8.860 0.000 0.000 0.000 3/17496 650.0 8.730 8.730 8.730 0.000 0.000 0.000 3/17496 660.0 8.604 8.604 8.604 0.000 0.000 0.000 3/17496 670.0 8.482 8.482 8.482 0.000 0.000 0.000 3/17496 680.0 8.363 8.363 8.363 0.000 0.000 0.000 3/17496 690.0 8.248 8.248 8.248 0.000 0.000 0.000 3/17496 700.0 8.136 8.136 8.136 0.000 0.000 0.000 3/17496 710.0 8.027 8.027 8.027 0.000 0.000 0.000 3/17496 720.0 7.921 7.921 7.921 0.000 0.000 0.000 3/17496 730.0 7.817 7.817 7.817 0.000 0.000 0.000 3/17496 740.0 7.717 7.717 7.717 0.000 0.000 0.000 3/17496 750.0 7.619 7.619 7.619 0.000 0.000 0.000 3/17496 760.0 7.523 7.523 7.523 0.000 0.000 0.000 3/17496 770.0 7.430 7.430 7.430 0.000 0.000 0.000 3/17496 780.0 7.340 7.340 7.340 0.000 0.000 0.000 3/17496 790.0 7.251 7.251 7.251 0.000 0.000 0.000 3/17496 800.0 7.165 7.165 7.165 0.000 0.000 0.000 3/17496 810.0 7.080 7.080 7.080 0.000 0.000 0.000 3/17496 820.0 6.998 6.998 6.998 0.000 0.000 0.000 3/17496 830.0 6.918 6.918 6.918 0.000 0.000 0.000 3/17496 840.0 6.839 6.839 6.839 0.000 0.000 0.000 3/17496 850.0 6.763 6.763 6.763 0.000 0.000 0.000 3/17496 860.0 6.688 6.688 6.688 0.000 0.000 0.000 3/17496 870.0 6.614 6.614 6.614 0.000 0.000 0.000 3/17496 880.0 6.543 6.543 6.543 0.000 0.000 0.000 3/17496 890.0 6.472 6.472 6.472 0.000 0.000 0.000 3/17496 900.0 6.404 6.404 6.404 0.000 0.000 0.000 3/17496 910.0 6.337 6.337 6.337 0.000 0.000 0.000 3/17496 920.0 6.271 6.271 6.271 0.000 0.000 0.000 3/17496 930.0 6.206 6.206 6.206 0.000 0.000 0.000 3/17496 940.0 6.143 6.143 6.143 0.000 0.000 0.000 3/17496 950.0 6.081 6.081 6.081 0.000 0.000 0.000 3/17496 960.0 6.021 6.021 6.021 0.000 0.000 0.000 3/17496 970.0 5.962 5.962 5.962 0.000 0.000 0.000 3/17496 980.0 5.903 5.903 5.903 0.000 0.000 0.000 3/17496 990.0 5.846 5.846 5.846 0.000 0.000 0.000 3/17496 1000.0 5.790 5.790 5.790 0.000 0.000 0.000 3/17496 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:46:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|