----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:50:34]------------------------- 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 3.989292219999999 3.989292219999999 b 3.989292219999999 0.000000000000000 3.989292219999999 c 3.989292219999999 3.989292219999999 0.000000000000000 Atomic positions (fractional): *1 H 0.77841962783155 0.77841962783155 0.22158037216845 1.008 2 H 0.77841962783155 0.22158037216845 0.77841962783155 1.008 3 H 0.22158037216845 0.22158037216845 0.77841962783155 1.008 4 H 0.22158037216845 0.77841962783155 0.22158037216845 1.008 5 H 0.77841962783155 0.22158037216845 0.22158037216845 1.008 6 H 0.22158037216845 0.77841962783155 0.77841962783155 1.008 *7 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 *8 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 *9 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 10 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.978584439999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.978584439999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.978584439999999 Atomic positions (fractional): *1 H 0.00000000000000 0.00000000000000 0.77841962783155 1.008 > 1 2 H 0.50000000000000 0.27841962783155 0.00000000000000 1.008 > 2 3 H 0.50000000000000 0.00000000000000 0.72158037216845 1.008 > 3 4 H 0.50000000000000 0.72158037216845 0.00000000000000 1.008 > 4 5 H 0.22158037216845 0.00000000000000 0.00000000000000 1.008 > 5 6 H 0.77841962783155 0.00000000000000 0.00000000000000 1.008 > 6 7 H 0.00000000000000 0.50000000000000 0.27841962783155 1.008 > 1 8 H 0.50000000000000 0.77841962783155 0.50000000000000 1.008 > 2 9 H 0.50000000000000 0.50000000000000 0.22158037216845 1.008 > 3 10 H 0.50000000000000 0.22158037216845 0.50000000000000 1.008 > 4 11 H 0.22158037216845 0.50000000000000 0.50000000000000 1.008 > 5 12 H 0.77841962783155 0.50000000000000 0.50000000000000 1.008 > 6 13 H 0.50000000000000 0.00000000000000 0.27841962783155 1.008 > 1 14 H 0.00000000000000 0.27841962783155 0.50000000000000 1.008 > 2 15 H 0.00000000000000 0.00000000000000 0.22158037216845 1.008 > 3 16 H 0.00000000000000 0.72158037216845 0.50000000000000 1.008 > 4 17 H 0.72158037216845 0.00000000000000 0.50000000000000 1.008 > 5 18 H 0.27841962783155 0.00000000000000 0.50000000000000 1.008 > 6 19 H 0.50000000000000 0.50000000000000 0.77841962783155 1.008 > 1 20 H 0.00000000000000 0.77841962783155 0.00000000000000 1.008 > 2 21 H 0.00000000000000 0.50000000000000 0.72158037216845 1.008 > 3 22 H 0.00000000000000 0.22158037216845 0.00000000000000 1.008 > 4 23 H 0.72158037216845 0.50000000000000 0.00000000000000 1.008 > 5 24 H 0.27841962783155 0.50000000000000 0.00000000000000 1.008 > 6 *25 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 7 26 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 7 27 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 7 28 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 7 *29 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 > 8 30 Al 0.00000000000000 0.50000000000000 0.50000000000000 26.982 > 8 31 Al 0.50000000000000 0.00000000000000 0.50000000000000 26.982 > 8 32 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 > 8 *33 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 9 34 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 10 35 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 9 36 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 10 37 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 9 38 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 10 39 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 9 40 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 7.978584439999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.978584439999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.978584439999999 Atomic positions (fractional): *1 H 0.00000000000000 0.00000000000000 0.77841962783155 1.008 > 1 2 H 0.50000000000000 0.27841962783155 0.00000000000000 1.008 > 2 3 H 0.50000000000000 0.00000000000000 0.72158037216845 1.008 > 3 4 H 0.50000000000000 0.72158037216845 0.00000000000000 1.008 > 4 5 H 0.22158037216845 0.00000000000000 0.00000000000000 1.008 > 5 6 H 0.77841962783155 0.00000000000000 0.00000000000000 1.008 > 6 7 H 0.00000000000000 0.50000000000000 0.27841962783155 1.008 > 1 8 H 0.50000000000000 0.77841962783155 0.50000000000000 1.008 > 2 9 H 0.50000000000000 0.50000000000000 0.22158037216845 1.008 > 3 10 H 0.50000000000000 0.22158037216845 0.50000000000000 1.008 > 4 11 H 0.22158037216845 0.50000000000000 0.50000000000000 1.008 > 5 12 H 0.77841962783155 0.50000000000000 0.50000000000000 1.008 > 6 13 H 0.50000000000000 0.00000000000000 0.27841962783155 1.008 > 1 14 H 0.00000000000000 0.27841962783155 0.50000000000000 1.008 > 2 15 H 0.00000000000000 0.00000000000000 0.22158037216845 1.008 > 3 16 H 0.00000000000000 0.72158037216845 0.50000000000000 1.008 > 4 17 H 0.72158037216845 0.00000000000000 0.50000000000000 1.008 > 5 18 H 0.27841962783155 0.00000000000000 0.50000000000000 1.008 > 6 19 H 0.50000000000000 0.50000000000000 0.77841962783155 1.008 > 1 20 H 0.00000000000000 0.77841962783155 0.00000000000000 1.008 > 2 21 H 0.00000000000000 0.50000000000000 0.72158037216845 1.008 > 3 22 H 0.00000000000000 0.22158037216845 0.00000000000000 1.008 > 4 23 H 0.72158037216845 0.50000000000000 0.00000000000000 1.008 > 5 24 H 0.27841962783155 0.50000000000000 0.00000000000000 1.008 > 6 *25 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 7 26 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 7 27 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 7 28 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 7 *29 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 > 8 30 Al 0.00000000000000 0.50000000000000 0.50000000000000 26.982 > 8 31 Al 0.50000000000000 0.00000000000000 0.50000000000000 26.982 > 8 32 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 > 8 *33 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 9 34 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 10 35 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 9 36 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 10 37 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 9 38 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 10 39 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 9 40 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3768376 0.0000000 0.0000000 0.0000000 3.3768376 0.0000000 0.0000000 0.0000000 3.3768376 -------------------------- Born effective charges -------------------------- 1 H -0.7192630 0.0000000 0.0000000 0.0000000 -0.7192630 0.0000000 0.0000000 0.0000000 -1.1193492 2 H -0.7192630 0.0000000 0.0000000 0.0000000 -1.1193492 0.0000000 0.0000000 0.0000000 -0.7192630 3 H -0.7192630 0.0000000 0.0000000 0.0000000 -0.7192630 0.0000000 0.0000000 0.0000000 -1.1193492 4 H -0.7192630 0.0000000 0.0000000 0.0000000 -1.1193492 0.0000000 0.0000000 0.0000000 -0.7192630 5 H -1.1193492 0.0000000 0.0000000 0.0000000 -0.7192630 0.0000000 0.0000000 0.0000000 -0.7192630 6 H -1.1193492 0.0000000 0.0000000 0.0000000 -0.7192630 0.0000000 0.0000000 0.0000000 -0.7192630 7 Na 1.0519658 0.0000000 0.0000000 0.0000000 1.0519658 0.0000000 0.0000000 0.0000000 1.0519658 8 Al 1.9719908 0.0000000 0.0000000 0.0000000 1.9719908 0.0000000 0.0000000 0.0000000 1.9719908 9 K 1.0458970 0.0000000 0.0000000 0.0000000 1.0458970 0.0000000 0.0000000 0.0000000 1.0458970 10 K 1.0458970 0.0000000 0.0000000 0.0000000 1.0458970 0.0000000 0.0000000 0.0000000 1.0458970 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 120/120 Permutation basis: 2352/2352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 70 Number of blocks in projector: 70 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 14 Use standard eigh solver. Tree of FC basis block matrices: - (70, 65), data: False |-- (14, 14), data: True |-- (56, 51), data: True ----- Solver_atoms: 1 -- 40 / 40 Time (Solver_compr_matrix_reshape): 0.000 Solver_block: 80 / 80 - Time: 0.008 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.008 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 120/120 Permutation basis: 2352/2352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 70 Number of blocks in projector: 70 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 14 Use standard eigh solver. Tree of FC basis block matrices: - (70, 65), data: False |-- (14, 14), data: True |-- (56, 51), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:50:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:50:36]------------------------- 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 3.989292219999999 3.989292219999999 b 3.989292219999999 0.000000000000000 3.989292219999999 c 3.989292219999999 3.989292219999999 0.000000000000000 Atomic positions (fractional): 1 H 0.77841962783155 0.77841962783155 0.22158037216845 1.008 2 H 0.77841962783155 0.22158037216845 0.77841962783155 1.008 3 H 0.22158037216845 0.22158037216845 0.77841962783155 1.008 4 H 0.22158037216845 0.77841962783155 0.22158037216845 1.008 5 H 0.77841962783155 0.22158037216845 0.22158037216845 1.008 6 H 0.22158037216845 0.77841962783155 0.77841962783155 1.008 7 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 8 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 9 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 10 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.978584439999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.978584439999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.978584439999999 Atomic positions (fractional): 1 H 0.00000000000000 0.00000000000000 0.77841962783155 1.008 > 1 2 H 0.50000000000000 0.27841962783155 0.00000000000000 1.008 > 2 3 H 0.50000000000000 0.00000000000000 0.72158037216845 1.008 > 3 4 H 0.50000000000000 0.72158037216845 0.00000000000000 1.008 > 4 5 H 0.22158037216845 0.00000000000000 0.00000000000000 1.008 > 5 6 H 0.77841962783155 0.00000000000000 0.00000000000000 1.008 > 6 7 H 0.00000000000000 0.50000000000000 0.27841962783155 1.008 > 1 8 H 0.50000000000000 0.77841962783155 0.50000000000000 1.008 > 2 9 H 0.50000000000000 0.50000000000000 0.22158037216845 1.008 > 3 10 H 0.50000000000000 0.22158037216845 0.50000000000000 1.008 > 4 11 H 0.22158037216845 0.50000000000000 0.50000000000000 1.008 > 5 12 H 0.77841962783155 0.50000000000000 0.50000000000000 1.008 > 6 13 H 0.50000000000000 0.00000000000000 0.27841962783155 1.008 > 1 14 H 0.00000000000000 0.27841962783155 0.50000000000000 1.008 > 2 15 H 0.00000000000000 0.00000000000000 0.22158037216845 1.008 > 3 16 H 0.00000000000000 0.72158037216845 0.50000000000000 1.008 > 4 17 H 0.72158037216845 0.00000000000000 0.50000000000000 1.008 > 5 18 H 0.27841962783155 0.00000000000000 0.50000000000000 1.008 > 6 19 H 0.50000000000000 0.50000000000000 0.77841962783155 1.008 > 1 20 H 0.00000000000000 0.77841962783155 0.00000000000000 1.008 > 2 21 H 0.00000000000000 0.50000000000000 0.72158037216845 1.008 > 3 22 H 0.00000000000000 0.22158037216845 0.00000000000000 1.008 > 4 23 H 0.72158037216845 0.50000000000000 0.00000000000000 1.008 > 5 24 H 0.27841962783155 0.50000000000000 0.00000000000000 1.008 > 6 25 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 25 26 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 25 27 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 25 28 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 25 29 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 > 29 30 Al 0.00000000000000 0.50000000000000 0.50000000000000 26.982 > 29 31 Al 0.50000000000000 0.00000000000000 0.50000000000000 26.982 > 29 32 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 > 29 33 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 33 34 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 34 35 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 33 36 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 34 37 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 33 38 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 34 39 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 33 40 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 34 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3768376 0.0000000 0.0000000 0.0000000 3.3768376 0.0000000 0.0000000 0.0000000 3.3768376 -------------------------- Born effective charges -------------------------- 1 H -0.7192630 0.0000000 0.0000000 0.0000000 -0.7192630 0.0000000 0.0000000 0.0000000 -1.1193492 2 H -0.7192630 0.0000000 0.0000000 0.0000000 -1.1193492 0.0000000 0.0000000 0.0000000 -0.7192630 3 H -0.7192630 0.0000000 0.0000000 0.0000000 -0.7192630 0.0000000 0.0000000 0.0000000 -1.1193492 4 H -0.7192630 0.0000000 0.0000000 0.0000000 -1.1193492 0.0000000 0.0000000 0.0000000 -0.7192630 5 H -1.1193492 0.0000000 0.0000000 0.0000000 -0.7192630 0.0000000 0.0000000 0.0000000 -0.7192630 6 H -1.1193492 0.0000000 0.0000000 0.0000000 -0.7192630 0.0000000 0.0000000 0.0000000 -0.7192630 7 Na 1.0519658 0.0000000 0.0000000 0.0000000 1.0519658 0.0000000 0.0000000 0.0000000 1.0519658 8 Al 1.9719908 0.0000000 0.0000000 0.0000000 1.9719908 0.0000000 0.0000000 0.0000000 1.9719908 9 K 1.0458970 0.0000000 0.0000000 0.0000000 1.0458970 0.0000000 0.0000000 0.0000000 1.0458970 10 K 1.0458970 0.0000000 0.0000000 0.0000000 1.0458970 0.0000000 0.0000000 0.0000000 1.0458970 ---------------------------------------------------------------------------- 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] 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[ 29, 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: -0.00000016 (yyy) -0.00000016 (yyy) -0.00000016 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:50:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:50:38]------------------------- 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 3.989292219999999 3.989292219999999 b 3.989292219999999 0.000000000000000 3.989292219999999 c 3.989292219999999 3.989292219999999 0.000000000000000 Atomic positions (fractional): 1 H 0.77841962783155 0.77841962783155 0.22158037216845 1.008 2 H 0.77841962783155 0.22158037216845 0.77841962783155 1.008 3 H 0.22158037216845 0.22158037216845 0.77841962783155 1.008 4 H 0.22158037216845 0.77841962783155 0.22158037216845 1.008 5 H 0.77841962783155 0.22158037216845 0.22158037216845 1.008 6 H 0.22158037216845 0.77841962783155 0.77841962783155 1.008 7 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 8 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 9 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 10 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.978584439999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.978584439999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.978584439999999 Atomic positions (fractional): 1 H 0.00000000000000 0.00000000000000 0.77841962783155 1.008 > 1 2 H 0.50000000000000 0.27841962783155 0.00000000000000 1.008 > 2 3 H 0.50000000000000 0.00000000000000 0.72158037216845 1.008 > 3 4 H 0.50000000000000 0.72158037216845 0.00000000000000 1.008 > 4 5 H 0.22158037216845 0.00000000000000 0.00000000000000 1.008 > 5 6 H 0.77841962783155 0.00000000000000 0.00000000000000 1.008 > 6 7 H 0.00000000000000 0.50000000000000 0.27841962783155 1.008 > 1 8 H 0.50000000000000 0.77841962783155 0.50000000000000 1.008 > 2 9 H 0.50000000000000 0.50000000000000 0.22158037216845 1.008 > 3 10 H 0.50000000000000 0.22158037216845 0.50000000000000 1.008 > 4 11 H 0.22158037216845 0.50000000000000 0.50000000000000 1.008 > 5 12 H 0.77841962783155 0.50000000000000 0.50000000000000 1.008 > 6 13 H 0.50000000000000 0.00000000000000 0.27841962783155 1.008 > 1 14 H 0.00000000000000 0.27841962783155 0.50000000000000 1.008 > 2 15 H 0.00000000000000 0.00000000000000 0.22158037216845 1.008 > 3 16 H 0.00000000000000 0.72158037216845 0.50000000000000 1.008 > 4 17 H 0.72158037216845 0.00000000000000 0.50000000000000 1.008 > 5 18 H 0.27841962783155 0.00000000000000 0.50000000000000 1.008 > 6 19 H 0.50000000000000 0.50000000000000 0.77841962783155 1.008 > 1 20 H 0.00000000000000 0.77841962783155 0.00000000000000 1.008 > 2 21 H 0.00000000000000 0.50000000000000 0.72158037216845 1.008 > 3 22 H 0.00000000000000 0.22158037216845 0.00000000000000 1.008 > 4 23 H 0.72158037216845 0.50000000000000 0.00000000000000 1.008 > 5 24 H 0.27841962783155 0.50000000000000 0.00000000000000 1.008 > 6 25 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 25 26 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 25 27 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 25 28 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 25 29 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 > 29 30 Al 0.00000000000000 0.50000000000000 0.50000000000000 26.982 > 29 31 Al 0.50000000000000 0.00000000000000 0.50000000000000 26.982 > 29 32 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 > 29 33 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 33 34 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 34 35 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 33 36 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 34 37 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 33 38 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 34 39 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 33 40 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 34 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.3768376 0.0000000 0.0000000 0.0000000 3.3768376 0.0000000 0.0000000 0.0000000 3.3768376 -------------------------- Born effective charges -------------------------- 1 H -0.7192630 0.0000000 0.0000000 0.0000000 -0.7192630 0.0000000 0.0000000 0.0000000 -1.1193492 2 H -0.7192630 0.0000000 0.0000000 0.0000000 -1.1193492 0.0000000 0.0000000 0.0000000 -0.7192630 3 H -0.7192630 0.0000000 0.0000000 0.0000000 -0.7192630 0.0000000 0.0000000 0.0000000 -1.1193492 4 H -0.7192630 0.0000000 0.0000000 0.0000000 -1.1193492 0.0000000 0.0000000 0.0000000 -0.7192630 5 H -1.1193492 0.0000000 0.0000000 0.0000000 -0.7192630 0.0000000 0.0000000 0.0000000 -0.7192630 6 H -1.1193492 0.0000000 0.0000000 0.0000000 -0.7192630 0.0000000 0.0000000 0.0000000 -0.7192630 7 Na 1.0519658 0.0000000 0.0000000 0.0000000 1.0519658 0.0000000 0.0000000 0.0000000 1.0519658 8 Al 1.9719908 0.0000000 0.0000000 0.0000000 1.9719908 0.0000000 0.0000000 0.0000000 1.9719908 9 K 1.0458970 0.0000000 0.0000000 0.0000000 1.0458970 0.0000000 0.0000000 0.0000000 1.0458970 10 K 1.0458970 0.0000000 0.0000000 0.0000000 1.0458970 0.0000000 0.0000000 0.0000000 1.0458970 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000016 (yyy) -0.00000016 (yyy) -0.00000016 (yyy) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- 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 ... [ 11 11 11 ] 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: 0.83, Number of G-points: 307, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/56) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 56 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 3.965 ( 0.000 0.000 0.000) 0.000 3.965 ( 0.000 0.000 0.000) 0.000 3.965 ( 0.000 0.000 0.000) 0.000 4.998 ( 0.000 0.000 0.000) 0.000 4.998 ( 0.000 0.000 0.000) 0.000 4.998 ( 0.000 0.000 0.000) 0.000 7.115 ( 0.000 0.000 0.000) 0.000 7.115 ( 0.000 0.000 0.000) 0.000 7.115 ( 0.000 0.000 0.000) 0.000 9.633 ( 0.000 0.000 0.000) 0.000 9.633 ( 0.000 0.000 0.000) 0.000 9.633 ( 0.000 0.000 0.000) 0.000 21.425 ( 0.000 0.000 0.000) 0.000 21.425 ( 0.000 0.000 0.000) 0.000 21.425 ( 0.000 0.000 0.000) 0.000 21.465 ( 0.000 0.000 0.000) 0.000 21.465 ( 0.000 0.000 0.000) 0.000 21.465 ( 0.000 0.000 0.000) 0.000 26.177 ( 0.000 0.000 0.000) 0.000 26.177 ( 0.000 0.000 0.000) 0.000 26.177 ( 0.000 0.000 0.000) 0.000 36.278 ( 0.000 0.000 0.000) 0.000 36.278 ( 0.000 0.000 0.000) 0.000 40.655 ( 0.000 0.000 0.000) 0.000 40.655 ( 0.000 0.000 0.000) 0.000 40.655 ( 0.000 0.000 0.000) 0.000 46.848 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/56) ======================= q-point: ( 0.09 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( -21.840 21.840 21.840) 37.828 0.762 ( -21.840 21.840 21.840) 37.828 1.179 ( -33.755 33.755 33.755) 58.465 3.916 ( 2.745 -2.745 -2.745) 4.754 3.946 ( 1.147 -1.147 -1.147) 1.987 3.946 ( 1.147 -1.147 -1.147) 1.987 5.030 ( -1.841 1.841 1.841) 3.188 5.030 ( -1.841 1.841 1.841) 3.188 5.059 ( 0.981 -0.981 -0.981) 1.700 7.078 ( 2.122 -2.122 -2.122) 3.676 7.078 ( 2.122 -2.122 -2.122) 3.676 7.970 ( 2.834 -2.834 -2.834) 4.909 9.825 ( -10.810 10.810 10.810) 18.723 9.825 ( -10.810 10.810 10.810) 18.723 9.848 ( -12.142 12.142 12.142) 21.031 21.412 ( 0.795 -0.795 -0.795) 1.377 21.443 ( -0.371 0.371 0.371) 0.643 21.443 ( -0.371 0.371 0.371) 0.643 21.537 ( -4.819 4.819 4.819) 8.347 21.537 ( -4.819 4.819 4.819) 8.347 26.155 ( 1.343 -1.343 -1.343) 2.326 26.155 ( 1.343 -1.343 -1.343) 2.326 26.198 ( -1.150 1.150 1.150) 1.992 26.972 ( -2.074 2.074 2.074) 3.592 36.335 ( -3.297 3.297 3.297) 5.711 36.335 ( -3.297 3.297 3.297) 5.711 40.611 ( 2.546 -2.546 -2.546) 4.409 40.611 ( 2.546 -2.546 -2.546) 4.409 43.280 ( -3.896 3.896 3.896) 6.748 46.833 ( 0.855 -0.855 -0.855) 1.481 ======================= Grid point 2 (3/56) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.479 ( -19.937 19.937 19.937) 34.532 1.479 ( -19.937 19.937 19.937) 34.532 2.278 ( -29.978 29.978 29.978) 51.924 3.795 ( 3.974 -3.974 -3.974) 6.884 3.886 ( 2.356 -2.356 -2.356) 4.080 3.886 ( 2.356 -2.356 -2.356) 4.080 5.020 ( 0.992 -0.992 -0.992) 1.719 5.122 ( -3.514 3.514 3.514) 6.087 5.122 ( -3.514 3.514 3.514) 6.087 6.974 ( 3.901 -3.901 -3.901) 6.756 6.974 ( 3.901 -3.901 -3.901) 6.756 7.823 ( 5.833 -5.833 -5.833) 10.102 10.321 ( -17.247 17.247 17.247) 29.873 10.321 ( -17.247 17.247 17.247) 29.873 10.410 ( -19.706 19.706 19.706) 34.131 21.371 ( 1.524 -1.524 -1.524) 2.640 21.453 ( -0.257 0.257 0.257) 0.445 21.453 ( -0.257 0.257 0.257) 0.445 21.779 ( -8.975 8.975 8.975) 15.545 21.779 ( -8.975 8.975 8.975) 15.545 26.084 ( 2.798 -2.798 -2.798) 4.846 26.084 ( 2.798 -2.798 -2.798) 4.846 26.248 ( -1.634 1.634 1.634) 2.830 27.073 ( -3.744 3.744 3.744) 6.484 36.498 ( -6.111 6.111 6.111) 10.585 36.498 ( -6.111 6.111 6.111) 10.585 40.484 ( 4.790 -4.790 -4.790) 8.297 40.484 ( 4.790 -4.790 -4.790) 8.297 43.468 ( -6.837 6.837 6.837) 11.843 46.789 ( 1.730 -1.730 -1.730) 2.996 ======================= Grid point 3 (4/56) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.114 ( -17.126 17.126 17.126) 29.664 2.114 ( -17.126 17.126 17.126) 29.664 3.172 ( -21.191 21.191 21.191) 36.704 3.669 ( 3.105 -3.105 -3.105) 5.379 3.783 ( 3.748 -3.748 -3.748) 6.491 3.783 ( 3.748 -3.748 -3.748) 6.491 5.035 ( -2.933 2.933 2.933) 5.080 5.265 ( -4.740 4.740 4.740) 8.210 5.265 ( -4.740 4.740 4.740) 8.210 6.818 ( 5.135 -5.135 -5.135) 8.894 6.818 ( 5.135 -5.135 -5.135) 8.894 7.570 ( 8.941 -8.941 -8.941) 15.486 10.935 ( -17.700 17.700 17.700) 30.657 10.935 ( -17.700 17.700 17.700) 30.657 11.119 ( -20.653 20.653 20.653) 35.771 21.311 ( 1.964 -1.964 -1.964) 3.402 21.461 ( -0.220 0.220 0.220) 0.380 21.461 ( -0.220 0.220 0.220) 0.380 22.124 ( -10.762 10.762 10.762) 18.640 22.124 ( -10.762 10.762 10.762) 18.640 25.965 ( 4.044 -4.044 -4.044) 7.004 25.965 ( 4.044 -4.044 -4.044) 7.004 26.302 ( -1.442 1.442 1.442) 2.498 27.215 ( -4.345 4.345 4.345) 7.526 36.739 ( -7.697 7.697 7.697) 13.331 36.739 ( -7.697 7.697 7.697) 13.331 40.293 ( 6.178 -6.178 -6.178) 10.701 40.293 ( 6.178 -6.178 -6.178) 10.701 43.727 ( -7.961 7.961 7.961) 13.788 46.717 ( 2.416 -2.416 -2.416) 4.185 ======================= Grid point 4 (5/56) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.644 ( -13.797 13.797 13.797) 23.897 2.644 ( -13.797 13.797 13.797) 23.897 3.599 ( 0.700 -0.700 -0.700) 1.213 3.626 ( 5.438 -5.438 -5.438) 9.419 3.626 ( 5.438 -5.438 -5.438) 9.419 3.653 ( -6.704 6.704 6.704) 11.612 5.288 ( -11.862 11.862 11.862) 20.545 5.434 ( -4.877 4.877 4.877) 8.447 5.434 ( -4.877 4.877 4.877) 8.447 6.636 ( 5.191 -5.191 -5.191) 8.992 6.636 ( 5.191 -5.191 -5.191) 8.992 7.218 ( 11.419 -11.419 -11.419) 19.778 11.471 ( -12.902 12.902 12.902) 22.347 11.471 ( -12.902 12.902 12.902) 22.347 11.751 ( -15.371 15.371 15.371) 26.623 21.245 ( 1.753 -1.753 -1.753) 3.036 21.467 ( -0.135 0.135 0.135) 0.234 21.467 ( -0.135 0.135 0.135) 0.234 22.476 ( -9.210 9.210 9.210) 15.952 22.476 ( -9.210 9.210 9.210) 15.952 25.821 ( 4.098 -4.098 -4.098) 7.098 25.821 ( 4.098 -4.098 -4.098) 7.098 26.343 ( -0.927 0.927 0.927) 1.605 27.353 ( -3.449 3.449 3.449) 5.974 36.997 ( -6.942 6.942 6.942) 12.023 36.997 ( -6.942 6.942 6.942) 12.023 40.082 ( 5.725 -5.725 -5.725) 9.917 40.082 ( 5.725 -5.725 -5.725) 9.917 43.983 ( -6.591 6.591 6.591) 11.416 46.632 ( 2.368 -2.368 -2.368) 4.101 ======================= Grid point 5 (6/56) ======================= q-point: ( 0.45 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.051 ( -9.580 9.580 9.580) 16.594 3.051 ( -9.580 9.580 9.580) 16.594 3.412 ( 6.739 -6.739 -6.739) 11.672 3.412 ( 6.739 -6.739 -6.739) 11.672 3.607 ( -0.785 0.785 0.785) 1.360 3.730 ( 0.319 -0.319 -0.319) 0.553 5.569 ( -2.435 2.435 2.435) 4.218 5.569 ( -2.435 2.435 2.435) 4.218 5.720 ( -10.086 10.086 10.086) 17.469 6.493 ( 2.558 -2.558 -2.558) 4.430 6.493 ( 2.558 -2.558 -2.558) 4.430 6.843 ( 8.545 -8.545 -8.545) 14.800 11.778 ( -4.691 4.691 4.691) 8.126 11.778 ( -4.691 4.691 4.691) 8.126 12.119 ( -5.666 5.666 5.666) 9.814 21.200 ( 0.718 -0.718 -0.718) 1.243 21.470 ( -0.043 0.043 0.043) 0.074 21.470 ( -0.043 0.043 0.043) 0.074 22.708 ( -3.751 3.751 3.751) 6.496 22.708 ( -3.751 3.751 3.751) 6.496 25.712 ( 1.849 -1.849 -1.849) 3.203 25.712 ( 1.849 -1.849 -1.849) 3.203 26.364 ( -0.315 0.315 0.315) 0.545 27.437 ( -1.307 1.307 1.307) 2.264 37.175 ( -2.931 2.931 2.931) 5.076 37.175 ( -2.931 2.931 2.931) 5.076 39.934 ( 2.464 -2.464 -2.464) 4.268 39.934 ( 2.464 -2.464 -2.464) 4.268 44.147 ( -2.613 2.613 2.613) 4.526 46.570 ( 1.041 -1.041 -1.041) 1.803 ======================= Grid point 12 (7/56) ======================= q-point: ( 0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( 0.000 -0.000 37.047) 37.047 0.863 ( 0.000 -0.000 37.047) 37.047 1.372 ( 0.000 -0.000 58.031) 58.031 3.917 ( -0.000 0.000 -4.198) 4.198 3.930 ( -0.000 0.000 -3.044) 3.044 3.930 ( -0.000 0.000 -3.044) 3.044 4.980 ( -0.000 0.000 -1.624) 1.624 4.980 ( -0.000 0.000 -1.624) 1.624 5.151 ( 0.000 -0.000 6.223) 6.223 7.112 ( -0.000 0.000 -0.196) 0.196 7.112 ( -0.000 0.000 -0.196) 0.196 7.877 ( -0.000 0.000 -12.057) 12.057 9.714 ( 0.000 -0.000 6.825) 6.825 9.990 ( 0.000 -0.000 29.900) 29.900 9.990 ( 0.000 -0.000 29.900) 29.900 21.440 ( 0.000 -0.000 0.918) 0.918 21.440 ( 0.000 -0.000 0.918) 0.918 21.478 ( 0.000 -0.000 4.534) 4.534 21.549 ( 0.000 -0.000 7.704) 7.704 21.549 ( 0.000 -0.000 7.704) 7.704 26.156 ( -0.000 0.000 -1.998) 1.998 26.156 ( -0.000 0.000 -1.998) 1.998 26.239 ( 0.000 -0.000 5.277) 5.277 26.909 ( -0.000 0.000 -2.288) 2.288 36.232 ( -0.000 0.000 -3.859) 3.859 36.506 ( 0.000 -0.000 19.819) 19.819 40.646 ( -0.000 0.000 -0.743) 0.743 40.646 ( -0.000 0.000 -0.743) 0.743 43.186 ( -0.000 0.000 -2.521) 2.521 46.828 ( -0.000 0.000 -1.721) 1.721 ======================= Grid point 13 (8/56) ======================= q-point: ( 0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( -11.010 11.010 31.494) 35.133 1.413 ( -10.972 10.972 31.059) 34.719 2.197 ( -15.458 15.458 47.871) 52.626 3.815 ( 2.857 -2.857 -5.895) 7.147 3.876 ( 1.006 -1.006 -4.352) 4.578 3.895 ( 0.277 -0.277 -3.669) 3.690 4.975 ( -1.243 1.243 -3.201) 3.652 4.994 ( -3.239 3.239 -2.423) 5.182 5.232 ( 0.061 -0.061 9.587) 9.588 7.016 ( 6.169 -6.169 -1.921) 8.933 7.075 ( 3.029 -3.029 -0.088) 4.284 7.750 ( -1.406 1.406 -15.104) 15.235 9.975 ( -14.252 14.252 8.916) 22.039 10.460 ( -5.797 5.797 38.341) 39.207 10.479 ( -7.428 7.428 38.393) 39.804 21.425 ( 2.324 -2.324 1.472) 3.602 21.498 ( 1.776 -1.776 4.439) 5.101 21.516 ( -2.350 2.350 3.472) 4.806 21.648 ( -2.348 2.348 9.221) 9.801 21.757 ( -6.569 6.569 12.493) 15.569 26.051 ( 3.770 -3.770 -5.450) 7.624 26.106 ( 1.689 -1.689 -3.553) 4.281 26.333 ( -0.293 0.293 7.909) 7.920 26.963 ( -6.084 6.084 -2.172) 8.873 36.252 ( -6.287 6.287 -5.121) 10.260 36.756 ( 1.933 -1.933 27.771) 27.906 40.539 ( 6.723 -6.723 -2.144) 9.747 40.594 ( 3.606 -3.606 -1.026) 5.202 43.284 ( -10.002 10.002 -3.184) 14.498 46.794 ( 0.866 -0.866 -2.604) 2.878 ======================= Grid point 14 (9/56) ======================= q-point: ( 0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.001 ( -12.413 12.413 24.238) 29.928 2.016 ( -12.913 12.913 25.494) 31.360 3.050 ( -16.316 16.316 33.945) 41.045 3.678 ( 2.696 -2.696 -6.082) 7.178 3.784 ( 2.226 -2.226 -5.559) 6.389 3.830 ( 1.933 -1.933 -3.335) 4.312 4.979 ( -2.533 2.533 -1.326) 3.820 5.072 ( -6.293 6.293 -3.006) 9.393 5.367 ( -1.392 1.392 10.842) 11.019 6.825 ( 6.425 -6.425 -5.367) 10.552 6.975 ( 5.701 -5.701 0.094) 8.064 7.568 ( 2.626 -2.626 -14.925) 15.380 10.510 ( -22.165 22.165 9.080) 32.635 11.060 ( -7.033 7.033 38.389) 39.656 11.134 ( -10.119 10.119 38.357) 40.940 21.375 ( 3.472 -3.472 1.619) 5.170 21.508 ( 1.636 -1.636 4.153) 4.754 21.569 ( 3.163 -3.163 8.857) 9.923 21.911 ( -11.363 11.363 7.290) 17.646 22.093 ( -8.439 8.439 15.079) 19.231 25.884 ( 2.344 -2.344 -11.312) 11.788 25.998 ( 3.177 -3.177 -5.421) 7.041 26.417 ( 1.650 -1.650 9.451) 9.735 27.106 ( -7.279 7.279 -0.443) 10.304 36.400 ( -11.687 11.687 -5.224) 17.334 37.039 ( 3.280 -3.280 31.338) 31.679 40.329 ( 7.724 -7.724 -4.705) 11.893 40.462 ( 6.750 -6.750 -1.165) 9.617 43.521 ( -12.869 12.869 -2.426) 18.360 46.730 ( 1.652 -1.652 -3.323) 4.062 ======================= Grid point 15 (10/56) ======================= q-point: ( 0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.515 ( -11.495 11.495 17.745) 24.066 2.560 ( -11.609 11.609 20.275) 26.089 3.566 ( 0.824 -0.824 -4.856) 4.993 3.606 ( -5.472 5.472 12.079) 14.345 3.645 ( 3.821 -3.821 -6.731) 8.632 3.747 ( 2.542 -2.542 1.466) 3.883 5.137 ( -9.970 9.970 6.545) 15.544 5.209 ( -8.679 8.679 -3.102) 12.660 5.518 ( -1.811 1.811 7.928) 8.331 6.626 ( 5.051 -5.051 -5.129) 8.794 6.823 ( 7.653 -7.653 0.226) 10.825 7.288 ( 7.299 -7.299 -14.091) 17.468 11.123 ( -21.751 21.751 7.781) 31.730 11.595 ( -3.980 3.980 31.176) 31.680 11.747 ( -7.964 7.964 30.513) 32.526 21.311 ( 3.692 -3.692 1.880) 5.550 21.516 ( 1.820 -1.820 4.012) 4.766 21.591 ( 4.579 -4.579 10.733) 12.535 22.282 ( -12.663 12.663 7.919) 19.581 22.448 ( -7.551 7.551 13.457) 17.179 25.692 ( 0.237 -0.237 -16.676) 16.679 25.849 ( 3.578 -3.578 -6.407) 8.164 26.474 ( 2.960 -2.960 9.943) 10.788 27.264 ( -6.256 6.256 0.171) 8.850 36.651 ( -14.610 14.610 -4.209) 21.087 37.290 ( 5.433 -5.433 28.472) 29.490 40.109 ( 6.446 -6.446 -4.030) 9.967 40.270 ( 8.624 -8.624 -1.079) 12.244 43.786 ( -12.521 12.521 -3.205) 17.995 46.649 ( 1.963 -1.963 -3.395) 4.386 ======================= Grid point 16 (11/56) ======================= q-point: ( 0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.926 ( -9.822 9.822 11.654) 18.132 2.997 ( -8.789 8.789 15.078) 19.541 3.455 ( 5.617 -5.617 -7.582) 10.981 3.457 ( 3.387 -3.387 -7.605) 8.988 3.625 ( 1.424 -1.424 0.562) 2.090 3.799 ( 2.116 -2.116 5.573) 6.325 5.386 ( -9.284 9.284 -2.488) 13.363 5.511 ( -9.246 9.246 5.003) 14.000 5.613 ( -5.239 5.239 1.993) 7.672 6.519 ( 2.404 -2.404 2.770) 4.386 6.644 ( 7.909 -7.909 0.260) 11.188 6.939 ( 9.284 -9.284 -11.027) 17.146 11.619 ( -13.936 13.936 5.794) 20.543 11.912 ( 2.034 -2.034 19.369) 19.581 12.144 ( -2.086 2.086 17.393) 17.641 21.258 ( 3.027 -3.027 2.634) 5.027 21.517 ( 2.030 -2.030 3.862) 4.812 21.608 ( 5.243 -5.243 11.791) 13.929 22.619 ( -8.099 8.099 7.219) 13.539 22.699 ( -3.426 3.426 6.718) 8.283 25.516 ( -3.674 3.674 -19.850) 20.519 25.716 ( 1.831 -1.831 -4.774) 5.431 26.510 ( 4.018 -4.018 10.305) 11.768 27.378 ( -3.939 3.939 -1.087) 5.676 36.940 ( -13.258 13.258 -2.538) 18.921 37.401 ( 8.543 -8.543 17.588) 21.338 39.980 ( 3.484 -3.484 2.695) 5.616 40.066 ( 7.834 -7.834 -0.730) 11.103 43.989 ( -9.434 9.434 -6.290) 14.749 46.576 ( 1.197 -1.197 -2.303) 2.858 ======================= Grid point 17 (12/56) ======================= q-point: (-0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.140 ( 7.459 -7.459 -6.165) 12.218 3.176 ( 3.651 -3.651 -0.561) 5.193 3.282 ( -3.329 3.329 -2.066) 5.142 3.376 ( -5.283 5.283 8.050) 10.983 3.620 ( 0.370 -0.370 0.479) 0.709 3.795 ( 2.383 -2.383 5.200) 6.196 5.463 ( 0.630 -0.630 -14.139) 14.167 5.547 ( -5.710 5.710 -1.186) 8.161 5.796 ( 1.669 -1.669 -1.951) 3.063 6.497 ( 4.273 -4.273 0.046) 6.043 6.561 ( -0.348 0.348 7.504) 7.520 6.779 ( -2.607 2.607 4.436) 5.769 11.851 ( -1.180 1.180 3.464) 3.844 11.929 ( 9.278 -9.278 6.202) 14.513 12.220 ( 5.601 -5.601 2.968) 8.458 21.239 ( 1.614 -1.614 3.458) 4.144 21.513 ( 2.157 -2.157 3.843) 4.907 21.621 ( 5.777 -5.777 12.506) 14.939 22.728 ( 2.775 -2.775 -3.223) 5.079 22.766 ( 0.981 -0.981 2.840) 3.161 25.441 ( -9.596 9.596 -18.722) 23.124 25.680 ( -1.639 1.639 -0.793) 2.449 26.526 ( 5.061 -5.061 10.785) 12.944 27.410 ( -1.119 1.119 -3.570) 3.905 37.156 ( -6.486 6.486 -0.773) 9.204 37.294 ( 10.851 -10.851 3.327) 15.703 39.929 ( 3.045 -3.045 -0.212) 4.312 40.022 ( 0.518 -0.518 11.919) 11.941 44.052 ( -4.291 4.291 -10.541) 12.163 46.554 ( -0.674 0.674 -0.344) 1.014 ======================= Grid point 18 (13/56) ======================= q-point: (-0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.802 ( 12.739 -12.739 -9.680) 20.452 2.854 ( 13.796 -13.796 -8.437) 21.257 3.455 ( -6.870 6.870 -0.484) 9.728 3.595 ( -5.001 5.001 6.951) 9.916 3.627 ( -0.208 0.208 2.129) 2.149 3.783 ( 4.820 -4.820 3.263) 7.557 5.242 ( 2.041 -2.041 -18.207) 18.434 5.519 ( 12.273 -12.273 -6.606) 18.572 5.580 ( 2.540 -2.540 0.242) 3.600 6.486 ( -3.688 3.688 -0.341) 5.226 6.724 ( -2.643 2.643 12.159) 12.720 7.051 ( -11.589 11.589 7.370) 17.971 11.643 ( 15.925 -15.925 -4.971) 23.064 11.733 ( 12.902 -12.902 -1.180) 18.284 11.978 ( 13.062 -13.062 -6.204) 19.486 21.262 ( 0.046 -0.046 3.557) 3.558 21.507 ( 2.259 -2.259 4.096) 5.194 21.628 ( 6.259 -6.259 12.808) 15.569 22.518 ( 7.686 -7.686 -10.990) 15.458 22.636 ( 9.064 -9.064 -4.129) 13.467 25.526 ( -13.590 13.590 -13.933) 23.738 25.761 ( -4.285 4.285 2.084) 6.408 26.524 ( 6.142 -6.142 11.183) 14.160 27.350 ( 1.328 -1.328 -6.166) 6.445 37.021 ( 10.694 -10.694 -6.002) 16.272 37.193 ( 3.282 -3.282 0.650) 4.687 39.940 ( -4.024 4.024 0.242) 5.695 40.197 ( -0.851 0.851 16.514) 16.557 43.949 ( 0.842 -0.842 -13.463) 13.516 46.596 ( -2.428 2.428 1.136) 3.617 ======================= Grid point 19 (14/56) ======================= q-point: (-0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.351 ( 17.026 -17.026 -9.735) 25.972 2.385 ( 18.387 -18.387 -9.259) 27.602 3.469 ( 16.942 -16.942 -7.367) 25.067 3.583 ( -5.015 5.015 -0.793) 7.137 3.742 ( -1.672 1.672 3.759) 4.440 3.757 ( -3.705 3.705 4.124) 6.668 5.014 ( 1.525 -1.525 -10.301) 10.524 5.244 ( 5.947 -5.947 -4.844) 9.706 5.462 ( 7.418 -7.418 0.789) 10.520 6.628 ( -8.092 8.092 -0.299) 11.448 6.913 ( -1.427 1.427 12.136) 12.303 7.388 ( -12.198 12.198 2.798) 17.476 11.127 ( 20.221 -20.221 -11.038) 30.653 11.264 ( 21.485 -21.485 -9.086) 31.714 11.518 ( 21.267 -21.267 -5.283) 30.537 21.310 ( -1.049 1.049 2.629) 3.018 21.503 ( 2.414 -2.414 4.505) 5.653 21.626 ( 6.588 -6.588 12.586) 15.660 22.173 ( 9.405 -9.405 -13.319) 18.822 22.306 ( 12.052 -12.052 -9.397) 19.464 25.707 ( -13.072 13.072 -8.990) 20.557 25.896 ( -4.882 4.882 2.308) 7.280 26.499 ( 7.123 -7.123 10.675) 14.677 27.223 ( 2.637 -2.637 -7.513) 8.388 36.712 ( 8.574 -8.574 -8.356) 14.726 37.041 ( 10.302 -10.302 1.399) 14.637 40.096 ( -8.536 8.536 0.429) 12.079 40.404 ( -0.973 0.973 15.201) 15.264 43.734 ( 4.094 -4.094 -13.151) 14.370 46.676 ( -3.003 3.003 1.394) 4.469 ======================= Grid point 20 (15/56) ======================= q-point: (-0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.812 ( 21.441 -21.441 -7.511) 31.238 1.817 ( 22.520 -22.520 -7.898) 32.812 2.782 ( 31.661 -31.661 -10.215) 45.926 3.711 ( -5.773 5.773 0.821) 8.205 3.831 ( -2.980 2.980 1.331) 4.420 3.863 ( -2.689 2.689 1.845) 4.226 4.950 ( -1.694 1.694 -3.899) 4.576 5.116 ( 2.296 -2.296 -1.715) 3.673 5.293 ( 7.703 -7.703 0.588) 10.910 6.814 ( -7.961 7.961 -0.081) 11.259 7.053 ( -0.508 0.508 8.013) 8.045 7.658 ( -10.216 10.216 -0.288) 14.450 10.528 ( 20.671 -20.671 -9.603) 30.771 10.633 ( 22.920 -22.920 -9.248) 33.708 10.913 ( 26.844 -26.844 -2.788) 38.065 21.362 ( -1.444 1.444 1.212) 2.374 21.498 ( 2.507 -2.507 4.230) 5.519 21.614 ( 6.593 -6.593 11.600) 14.882 21.827 ( 8.392 -8.392 -10.139) 15.610 21.920 ( 10.669 -10.669 -11.121) 18.744 25.894 ( -9.862 9.862 -4.652) 14.702 26.021 ( -4.156 4.156 1.190) 5.997 26.437 ( 7.429 -7.429 7.385) 12.842 27.081 ( 2.662 -2.662 -5.786) 6.903 36.466 ( 5.679 -5.679 -5.563) 9.770 36.790 ( 12.295 -12.295 1.203) 17.429 40.306 ( -8.979 8.979 0.313) 12.702 40.568 ( -0.710 0.710 9.450) 9.504 43.495 ( 5.158 -5.158 -8.827) 11.450 46.754 ( -2.573 2.573 0.832) 3.733 ======================= Grid point 21 (16/56) ======================= q-point: (-0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( 25.537 -25.537 0.000) 36.114 1.227 ( 25.159 -25.159 0.000) 35.581 1.894 ( 38.907 -38.907 0.000) 55.023 3.844 ( -4.930 4.930 0.000) 6.973 3.901 ( -2.532 2.532 0.000) 3.581 3.924 ( -1.803 1.803 0.000) 2.549 4.963 ( -1.456 1.456 0.000) 2.059 5.083 ( 0.485 -0.485 0.000) 0.686 5.139 ( 5.899 -5.899 0.000) 8.343 6.974 ( -5.940 5.940 0.000) 8.401 7.109 ( -0.225 0.225 0.000) 0.318 7.853 ( -7.165 7.165 0.000) 10.132 10.033 ( 16.521 -16.521 0.000) 23.364 10.088 ( 18.654 -18.654 0.000) 26.381 10.288 ( 25.104 -25.104 0.000) 35.503 21.400 ( -1.231 1.231 0.000) 1.741 21.474 ( 2.096 -2.096 0.000) 2.964 21.572 ( 5.969 -5.969 0.000) 8.441 21.597 ( 5.895 -5.895 0.000) 8.337 21.616 ( 6.760 -6.760 0.000) 9.560 26.048 ( -6.040 6.040 0.000) 8.542 26.109 ( -2.929 2.929 0.000) 4.142 26.325 ( 6.076 -6.076 0.000) 8.592 26.990 ( 2.140 -2.140 0.000) 3.026 36.335 ( 2.974 -2.974 0.000) 4.206 36.534 ( 10.361 -10.361 0.000) 14.652 40.492 ( -6.870 6.870 0.000) 9.716 40.639 ( -0.578 0.578 0.000) 0.817 43.327 ( 4.560 -4.560 0.000) 6.449 46.808 ( -1.737 1.737 0.000) 2.456 ======================= Grid point 24 (17/56) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.671 ( 0.000 -0.000 33.562) 33.562 1.671 ( 0.000 -0.000 33.562) 33.562 2.599 ( 0.000 -0.000 48.791) 48.791 3.782 ( -0.000 0.000 -7.374) 7.374 3.833 ( -0.000 0.000 -5.242) 5.242 3.833 ( -0.000 0.000 -5.242) 5.242 4.923 ( -0.000 0.000 -3.407) 3.407 4.923 ( -0.000 0.000 -3.407) 3.407 5.333 ( 0.000 -0.000 8.788) 8.788 7.109 ( -0.000 0.000 -0.043) 0.043 7.109 ( -0.000 0.000 -0.043) 0.043 7.505 ( -0.000 0.000 -19.269) 19.269 9.926 ( 0.000 -0.000 11.238) 11.238 10.891 ( 0.000 -0.000 46.328) 46.328 10.891 ( 0.000 -0.000 46.328) 46.328 21.464 ( 0.000 -0.000 1.221) 1.221 21.464 ( 0.000 -0.000 1.221) 1.221 21.620 ( 0.000 -0.000 7.565) 7.565 21.813 ( 0.000 -0.000 15.337) 15.337 21.813 ( 0.000 -0.000 15.337) 15.337 26.075 ( -0.000 0.000 -5.383) 5.383 26.075 ( -0.000 0.000 -5.383) 5.383 26.406 ( 0.000 -0.000 8.999) 8.999 26.838 ( -0.000 0.000 -3.698) 3.698 36.111 ( -0.000 0.000 -6.516) 6.516 37.158 ( 0.000 -0.000 36.601) 36.601 40.622 ( -0.000 0.000 -1.255) 1.255 40.622 ( -0.000 0.000 -1.255) 1.255 43.081 ( -0.000 0.000 -7.171) 7.171 46.769 ( -0.000 0.000 -3.417) 3.417 ======================= Grid point 25 (18/56) ======================= q-point: ( 0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.104 ( -5.470 5.470 28.862) 29.880 2.113 ( -6.224 6.224 29.326) 30.619 3.205 ( -7.129 7.129 38.990) 40.272 3.658 ( 2.316 -2.316 -7.633) 8.306 3.757 ( 1.147 -1.147 -5.874) 6.094 3.788 ( -0.878 0.878 -5.406) 5.547 4.899 ( -1.833 1.833 -3.541) 4.388 4.918 ( -3.436 3.436 -4.221) 6.437 5.440 ( -1.187 1.187 7.315) 7.505 6.963 ( 8.857 -8.857 -3.341) 12.963 7.075 ( 2.957 -2.957 0.072) 4.183 7.370 ( -3.700 3.700 -15.642) 16.494 10.214 ( -13.082 13.082 11.413) 21.737 11.454 ( -1.804 1.804 46.149) 46.219 11.473 ( -3.450 3.450 46.111) 46.369 21.459 ( 1.778 -1.778 1.420) 2.888 21.566 ( -6.690 6.690 1.562) 9.589 21.649 ( 3.997 -3.997 8.379) 10.108 21.978 ( 1.824 -1.824 18.834) 19.010 22.098 ( -6.613 6.613 17.318) 19.682 25.890 ( 7.405 -7.405 -9.068) 13.853 25.981 ( 1.721 -1.721 -7.614) 7.994 26.535 ( -0.612 0.612 9.430) 9.470 26.897 ( -7.952 7.952 -3.254) 11.707 36.114 ( -6.950 6.950 -6.728) 11.911 37.559 ( 4.494 -4.494 41.620) 42.102 40.496 ( 8.471 -8.471 -1.636) 12.091 40.566 ( 3.566 -3.566 -1.348) 5.221 43.138 ( -12.407 12.407 -10.082) 20.236 46.717 ( 0.831 -0.831 -4.005) 4.174 ======================= Grid point 26 (19/56) ======================= q-point: ( 0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.537 ( -6.525 6.525 22.034) 23.888 2.585 ( -8.095 8.095 23.551) 26.186 3.529 ( 1.537 -1.537 -6.648) 6.995 3.645 ( 2.632 -2.632 -6.263) 7.286 3.673 ( -1.570 1.570 11.330) 11.546 3.779 ( -2.496 2.496 7.029) 7.865 4.982 ( -7.927 7.927 1.950) 11.379 4.985 ( -6.858 6.858 -4.533) 10.706 5.529 ( -1.560 1.560 1.105) 2.467 6.737 ( 7.132 -7.132 -1.437) 10.188 6.978 ( 5.625 -5.625 0.140) 7.957 7.238 ( 1.989 -1.989 -12.144) 12.466 10.729 ( -20.235 20.235 9.636) 30.195 11.966 ( 0.478 -0.478 38.881) 38.887 12.036 ( -2.353 2.353 38.522) 38.666 21.420 ( 3.145 -3.145 1.926) 4.847 21.653 ( 4.016 -4.016 8.348) 10.096 21.743 ( -4.315 4.315 4.940) 7.851 22.207 ( -3.417 3.417 19.692) 20.276 22.449 ( -6.612 6.612 15.873) 18.422 25.580 ( 6.917 -6.917 -15.706) 18.503 25.833 ( 2.592 -2.592 -9.065) 9.778 26.630 ( 1.137 -1.137 8.840) 8.985 27.076 ( -9.119 9.119 -1.865) 13.030 36.272 ( -12.973 12.973 -5.692) 19.209 37.866 ( 10.134 -10.134 39.480) 42.000 40.268 ( 9.038 -9.038 -0.362) 12.787 40.434 ( 6.625 -6.625 -1.265) 9.455 43.356 ( -16.720 16.720 -12.159) 26.589 46.644 ( 1.377 -1.377 -4.001) 4.450 ======================= Grid point 27 (20/56) ======================= q-point: ( 0.45 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.892 ( -6.132 6.132 14.714) 17.079 2.998 ( -7.346 7.346 17.461) 20.318 3.430 ( 1.410 -1.410 -6.135) 6.450 3.492 ( 4.540 -4.540 -6.387) 9.056 3.662 ( 1.366 -1.366 -0.818) 2.098 3.916 ( 1.896 -1.896 6.991) 7.488 5.127 ( -9.709 9.709 -3.973) 14.294 5.315 ( -13.854 13.854 7.766) 21.075 5.504 ( -0.669 0.669 -9.104) 9.153 6.645 ( 3.404 -3.404 6.377) 7.990 6.827 ( 7.579 -7.579 0.148) 10.720 7.007 ( 6.837 -6.837 -9.328) 13.435 11.293 ( -19.781 19.781 6.867) 28.804 12.278 ( 5.789 -5.789 27.195) 28.401 12.410 ( 2.581 -2.581 26.087) 26.341 21.368 ( 3.412 -3.412 2.476) 5.424 21.656 ( 4.021 -4.021 8.284) 10.048 21.859 ( 1.498 -1.498 10.270) 10.486 22.561 ( -7.097 7.097 18.387) 20.948 22.715 ( -2.992 2.992 9.517) 10.415 25.240 ( 2.827 -2.827 -23.080) 23.424 25.683 ( 1.428 -1.428 -7.801) 8.058 26.695 ( 2.023 -2.023 9.088) 9.528 27.236 ( -6.637 6.637 -2.428) 9.695 36.557 ( -16.202 16.202 -3.866) 23.238 37.947 ( 16.578 -16.578 26.702) 35.534 40.139 ( 4.902 -4.902 7.443) 10.171 40.246 ( 8.364 -8.364 -0.977) 11.869 43.582 ( -15.652 15.652 -14.278) 26.341 46.572 ( 1.149 -1.149 -3.047) 3.453 ======================= Grid point 28 (21/56) ======================= q-point: ( 0.55 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.151 ( -5.586 5.586 7.479) 10.878 3.241 ( 4.384 -4.384 -0.221) 6.204 3.291 ( 5.007 -5.007 -6.335) 9.501 3.359 ( -2.972 2.972 5.529) 6.945 3.643 ( 0.658 -0.658 1.318) 1.614 3.912 ( 2.578 -2.578 4.333) 5.662 5.310 ( 1.602 -1.602 -15.952) 16.112 5.326 ( -10.637 10.637 -2.585) 15.263 5.724 ( -9.545 9.545 4.822) 14.334 6.641 ( 3.795 -3.795 1.319) 5.527 6.648 ( 7.911 -7.911 0.104) 11.188 6.831 ( 1.546 -1.546 4.663) 5.150 11.735 ( -12.503 12.503 4.192) 18.171 12.307 ( 12.528 -12.528 14.347) 22.798 12.490 ( 9.728 -9.728 12.249) 18.420 21.327 ( 2.640 -2.640 2.631) 4.568 21.658 ( 4.145 -4.145 8.455) 10.288 21.922 ( 4.534 -4.534 13.263) 14.732 22.770 ( 2.984 -2.984 -0.386) 4.237 22.862 ( -0.183 0.183 15.674) 15.676 24.978 ( -6.323 6.323 -26.726) 28.183 25.617 ( -1.717 1.717 -3.586) 4.331 26.746 ( 3.069 -3.069 10.086) 10.980 27.310 ( -3.343 3.343 -4.726) 6.685 36.888 ( -14.797 14.797 -1.937) 21.015 37.728 ( 19.974 -19.974 10.273) 30.057 40.051 ( 7.449 -7.449 -0.534) 10.548 40.212 ( 1.525 -1.525 16.434) 16.575 43.720 ( -11.299 11.299 -15.945) 22.574 46.534 ( -0.163 0.163 -1.354) 1.373 ======================= Grid point 29 (22/56) ======================= q-point: (-0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.990 ( 10.946 -10.946 -5.329) 16.372 3.050 ( 9.994 -9.994 -5.782) 15.270 3.322 ( -4.994 4.994 1.767) 7.280 3.558 ( -4.836 4.836 6.220) 9.245 3.652 ( 0.301 -0.301 2.258) 2.298 3.916 ( 2.399 -2.399 4.569) 5.691 5.085 ( 1.711 -1.711 -15.381) 15.570 5.520 ( -7.147 7.147 -0.989) 10.155 5.726 ( 9.426 -9.426 -3.112) 13.689 6.496 ( 4.535 -4.535 -0.048) 6.413 6.703 ( -8.042 8.042 4.918) 12.391 6.953 ( -3.307 3.307 7.296) 8.666 11.925 ( -0.167 0.167 2.736) 2.746 12.045 ( 18.925 -18.925 3.664) 27.013 12.256 ( 16.462 -16.462 0.494) 23.286 21.310 ( 1.260 -1.260 2.050) 2.717 21.660 ( 4.199 -4.199 8.415) 10.299 21.957 ( 6.174 -6.174 14.133) 16.613 22.585 ( 8.095 -8.095 -8.121) 14.036 22.853 ( 11.491 -11.491 4.912) 16.977 24.977 ( -16.781 16.781 -19.492) 30.711 25.673 ( -4.477 4.477 0.054) 6.331 26.781 ( 4.525 -4.525 10.982) 12.711 27.282 ( -0.392 0.392 -7.360) 7.381 37.142 ( -7.759 7.759 -0.459) 10.983 37.332 ( 18.907 -18.907 0.486) 26.743 39.925 ( 2.648 -2.648 -0.107) 3.746 40.393 ( 0.492 -0.492 17.462) 17.475 43.732 ( -5.407 5.407 -14.999) 16.836 46.552 ( -1.962 1.962 0.072) 2.775 ======================= Grid point 30 (23/56) ======================= q-point: (-0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.643 ( 14.841 -14.841 -3.796) 21.329 2.704 ( 15.460 -15.460 -3.878) 22.205 3.442 ( -5.353 5.353 -0.352) 7.579 3.666 ( 1.858 -1.858 0.992) 2.808 3.708 ( -3.984 3.984 2.613) 6.211 3.843 ( 7.457 -7.457 1.534) 10.657 4.918 ( 0.398 -0.398 -8.190) 8.210 5.414 ( 11.956 -11.956 -2.425) 17.081 5.583 ( 1.625 -1.625 0.016) 2.298 6.480 ( -3.521 3.521 -0.162) 4.981 6.982 ( -5.584 5.584 9.533) 12.379 7.119 ( -9.684 9.684 -1.775) 13.810 11.563 ( 23.260 -23.260 -1.848) 32.947 11.725 ( 22.057 -22.057 0.289) 31.195 11.863 ( 12.661 -12.661 -3.248) 18.198 21.315 ( -0.165 0.165 0.992) 1.019 21.654 ( 4.081 -4.081 6.640) 8.798 21.960 ( 7.040 -7.040 12.540) 16.012 22.265 ( 10.307 -10.307 -8.830) 17.042 22.513 ( 15.841 -15.841 -5.883) 23.162 25.241 ( -18.549 18.549 -8.146) 27.469 25.797 ( -5.388 5.388 0.872) 7.670 26.776 ( 6.493 -6.493 9.128) 12.948 27.180 ( 1.296 -1.296 -7.312) 7.538 36.925 ( 15.154 -15.154 -2.199) 21.544 37.203 ( 2.366 -2.366 0.244) 3.355 39.944 ( -4.296 4.296 0.097) 6.077 40.553 ( 0.185 -0.185 10.861) 10.864 43.646 ( 0.006 -0.006 -9.544) 9.544 46.616 ( -3.105 3.105 0.465) 4.416 ======================= Grid point 31 (24/56) ======================= q-point: (-0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.235 ( 18.724 -18.724 0.000) 26.479 2.270 ( 20.200 -20.200 0.000) 28.567 3.374 ( 22.913 -22.913 0.000) 32.404 3.573 ( -6.239 6.239 0.000) 8.824 3.786 ( -1.364 1.364 0.000) 1.928 3.805 ( -3.334 3.334 0.000) 4.716 4.889 ( -1.372 1.372 0.000) 1.940 5.193 ( 6.056 -6.056 0.000) 8.564 5.471 ( 7.157 -7.157 0.000) 10.122 6.624 ( -8.151 8.151 0.000) 11.527 7.091 ( -0.686 0.686 0.000) 0.970 7.387 ( -12.863 12.863 0.000) 18.191 10.998 ( 24.086 -24.086 0.000) 34.063 11.149 ( 25.674 -25.674 0.000) 36.308 11.463 ( 21.593 -21.593 0.000) 30.537 21.337 ( -1.158 1.158 0.000) 1.638 21.608 ( 3.668 -3.668 0.000) 5.187 21.894 ( 7.135 -7.135 0.000) 10.090 21.970 ( 9.997 -9.997 0.000) 14.138 22.096 ( 14.459 -14.459 0.000) 20.448 25.582 ( -14.772 14.772 0.000) 20.891 25.923 ( -5.030 5.030 0.000) 7.113 26.666 ( 7.973 -7.973 0.000) 11.276 27.095 ( 1.996 -1.996 0.000) 2.823 36.618 ( 10.319 -10.319 0.000) 14.593 37.057 ( 9.824 -9.824 0.000) 13.894 40.101 ( -8.644 8.644 0.000) 12.225 40.617 ( -0.208 0.208 0.000) 0.294 43.544 ( 3.637 -3.637 0.000) 5.143 46.692 ( -3.184 3.184 0.000) 4.503 ======================= Grid point 36 (25/56) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.377 ( 0.000 -0.000 28.084) 28.084 2.377 ( 0.000 -0.000 28.084) 28.084 3.565 ( 0.000 -0.000 35.510) 35.510 3.596 ( -0.000 0.000 -8.528) 8.528 3.703 ( -0.000 0.000 -5.915) 5.915 3.703 ( -0.000 0.000 -5.915) 5.915 4.824 ( -0.000 0.000 -5.258) 5.258 4.824 ( -0.000 0.000 -5.258) 5.258 5.484 ( 0.000 -0.000 2.496) 2.496 7.085 ( -0.000 0.000 -15.173) 15.173 7.110 ( 0.000 -0.000 0.122) 0.122 7.110 ( 0.000 -0.000 0.122) 0.122 10.197 ( 0.000 -0.000 11.903) 11.903 11.973 ( 0.000 -0.000 46.118) 46.118 11.973 ( 0.000 -0.000 46.118) 46.118 21.492 ( 0.000 -0.000 1.133) 1.133 21.492 ( 0.000 -0.000 1.133) 1.133 21.804 ( 0.000 -0.000 8.144) 8.144 22.236 ( 0.000 -0.000 21.350) 21.350 22.236 ( 0.000 -0.000 21.350) 21.350 25.899 ( -0.000 0.000 -10.175) 10.175 25.899 ( -0.000 0.000 -10.175) 10.175 26.628 ( 0.000 -0.000 9.967) 9.967 26.750 ( -0.000 0.000 -3.841) 3.841 35.951 ( -0.000 0.000 -7.123) 7.123 38.133 ( 0.000 -0.000 47.927) 47.927 40.592 ( -0.000 0.000 -1.373) 1.373 40.592 ( -0.000 0.000 -1.373) 1.373 42.830 ( -0.000 0.000 -15.529) 15.529 46.678 ( -0.000 0.000 -4.328) 4.328 ======================= Grid point 37 (26/56) ======================= q-point: ( 0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.703 ( -2.150 2.150 23.163) 23.361 2.721 ( -3.733 3.733 23.584) 24.168 3.482 ( 1.251 -1.251 -7.350) 7.560 3.622 ( 1.300 -1.300 -5.614) 5.908 3.657 ( -1.308 1.308 -5.072) 5.399 3.937 ( -0.580 0.580 23.873) 23.887 4.803 ( -3.799 3.799 -5.733) 7.857 4.822 ( -5.565 5.565 -2.759) 8.340 5.482 ( -0.566 0.566 -4.961) 5.025 6.870 ( 5.450 -5.450 -2.775) 8.192 7.078 ( 2.950 -2.950 0.146) 4.174 7.140 ( -1.007 1.007 -4.686) 4.898 10.467 ( -11.887 11.887 10.247) 19.688 12.450 ( 1.830 -1.830 39.184) 39.269 12.468 ( 0.355 -0.355 39.063) 39.066 21.488 ( 1.425 -1.425 1.071) 2.282 21.595 ( -7.425 7.425 1.011) 10.549 21.850 ( 3.506 -3.506 8.490) 9.832 22.474 ( 1.167 -1.167 23.887) 23.944 22.534 ( -3.525 3.525 20.440) 21.040 25.629 ( 10.401 -10.401 -13.777) 20.154 25.756 ( 1.176 -1.176 -11.899) 12.015 26.731 ( -0.041 0.041 5.897) 5.897 26.838 ( -8.881 8.881 -0.360) 12.565 35.962 ( -7.686 7.686 -6.207) 12.517 38.595 ( 8.876 -8.876 47.708) 49.331 40.470 ( 7.927 -7.927 -0.326) 11.215 40.536 ( 3.519 -3.519 -1.243) 5.129 42.803 ( -14.286 14.286 -19.686) 28.209 46.621 ( 0.687 -0.687 -4.078) 4.192 ======================= Grid point 38 (27/56) ======================= q-point: ( 0.45 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.978 ( -2.088 2.088 16.064) 16.333 3.059 ( -4.891 4.891 17.408) 18.732 3.388 ( 0.738 -0.738 -5.401) 5.501 3.513 ( 3.015 -3.015 -4.964) 6.544 3.641 ( -1.383 1.383 -2.956) 3.544 4.068 ( 4.223 -4.223 8.009) 9.991 4.872 ( -7.757 7.757 -5.097) 12.096 5.069 ( -13.886 13.886 5.039) 20.273 5.383 ( 0.614 -0.614 -11.867) 11.899 6.793 ( 3.023 -3.023 5.506) 6.971 6.981 ( 5.626 -5.626 0.112) 7.957 7.045 ( 4.076 -4.076 -5.185) 7.753 10.926 ( -18.476 18.476 7.242) 27.114 12.745 ( 6.486 -6.486 27.901) 29.371 12.804 ( 4.124 -4.124 27.397) 28.011 21.456 ( 2.407 -2.407 1.186) 3.605 21.812 ( -9.132 9.132 1.695) 13.026 21.858 ( 4.179 -4.179 8.722) 10.535 22.757 ( -1.201 1.201 26.832) 26.886 22.798 ( -1.160 1.160 14.100) 14.195 25.166 ( 12.402 -12.402 -20.272) 26.806 25.600 ( 0.545 -0.545 -10.638) 10.665 26.801 ( -0.470 0.470 5.757) 5.795 27.036 ( -8.205 8.205 -1.240) 11.670 36.155 ( -14.168 14.168 -4.356) 20.505 38.727 ( 21.209 -21.209 32.870) 44.498 40.347 ( 4.768 -4.768 8.529) 10.873 40.408 ( 6.502 -6.502 -0.964) 9.246 42.972 ( -19.666 19.666 -20.804) 34.732 46.560 ( 0.898 -0.898 -3.101) 3.351 ======================= Grid point 39 (28/56) ======================= q-point: ( 0.55 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.158 ( -1.624 1.624 7.890) 8.218 3.310 ( 1.861 -1.861 -3.650) 4.499 3.319 ( -2.280 2.280 8.689) 9.268 3.376 ( 3.088 -3.088 -2.095) 4.843 3.655 ( -1.113 1.113 0.321) 1.606 4.017 ( 3.825 -3.825 2.408) 5.921 5.040 ( -10.966 10.966 -3.243) 15.843 5.188 ( 2.301 -2.301 -12.959) 13.361 5.491 ( -15.107 15.107 5.024) 21.947 6.776 ( 6.350 -6.350 1.167) 9.055 6.830 ( 7.572 -7.572 0.064) 10.708 6.912 ( 1.616 -1.616 2.315) 3.253 11.421 ( -18.185 18.185 4.037) 26.032 12.775 ( 12.569 -12.569 15.488) 23.576 12.883 ( 10.104 -10.104 14.565) 20.404 21.410 ( 2.662 -2.662 1.190) 3.948 21.859 ( 4.229 -4.229 8.204) 10.153 22.011 ( -5.251 5.251 3.568) 8.239 22.870 ( 4.217 -4.217 4.145) 7.262 23.131 ( -1.687 1.687 30.095) 30.190 24.643 ( 7.261 -7.261 -29.001) 30.765 25.520 ( -2.107 2.107 -5.788) 6.510 26.882 ( -0.040 0.040 7.251) 7.251 27.160 ( -5.076 5.076 -4.086) 8.260 36.485 ( -17.424 17.424 -2.301) 24.748 38.408 ( 27.356 -27.356 12.838) 40.762 40.228 ( 8.156 -8.156 -0.574) 11.548 40.442 ( 1.491 -1.491 16.918) 17.049 43.187 ( -18.115 18.115 -18.046) 31.336 46.518 ( 0.296 -0.296 -1.636) 1.689 ======================= Grid point 40 (29/56) ======================= q-point: (-0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.167 ( 4.635 -4.635 -2.576) 7.044 3.170 ( 8.460 -8.460 -2.222) 12.168 3.277 ( -1.130 1.130 2.173) 2.697 3.515 ( -4.240 4.240 4.201) 7.321 3.684 ( -0.001 0.001 1.684) 1.684 3.986 ( 0.981 -0.981 1.847) 2.310 4.996 ( 2.916 -2.916 -8.674) 9.605 5.280 ( -11.709 11.709 -1.187) 16.602 5.789 ( -4.768 4.768 1.181) 6.846 6.626 ( 1.880 -1.880 -0.527) 2.710 6.649 ( 7.938 -7.938 0.021) 11.226 6.979 ( -1.503 1.503 4.345) 4.837 11.802 ( -11.661 11.661 1.552) 16.564 12.535 ( 18.434 -18.434 5.223) 26.587 12.681 ( 16.564 -16.564 4.294) 23.816 21.365 ( 2.187 -2.187 0.769) 3.187 21.847 ( 4.148 -4.148 5.978) 8.375 22.125 ( -0.858 0.858 4.201) 4.373 22.717 ( 8.995 -8.995 -2.671) 12.998 23.328 ( 16.283 -16.283 21.117) 31.244 24.359 ( -14.803 14.803 -23.836) 31.724 25.561 ( -4.610 4.610 -1.261) 6.640 26.961 ( 1.257 -1.257 8.358) 8.544 27.174 ( -1.793 1.793 -6.728) 7.190 36.856 ( -15.712 15.712 -0.723) 22.232 37.870 ( 26.065 -26.065 2.716) 36.961 40.042 ( 7.213 -7.213 -0.194) 10.203 40.588 ( 1.232 -1.232 11.894) 12.021 43.375 ( -12.678 12.678 -10.631) 20.845 46.515 ( -1.036 1.036 -0.393) 1.517 ======================= Grid point 41 (30/56) ======================= q-point: (-0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.926 ( 11.713 -11.713 0.000) 16.565 2.979 ( 10.309 -10.309 0.000) 14.579 3.340 ( -3.388 3.388 0.000) 4.792 3.632 ( -4.077 4.077 0.000) 5.766 3.688 ( 0.364 -0.364 0.000) 0.514 3.974 ( 2.427 -2.427 0.000) 3.433 4.888 ( 1.725 -1.725 0.000) 2.439 5.508 ( -7.743 7.743 0.000) 10.950 5.687 ( 11.362 -11.362 0.000) 16.068 6.496 ( 4.640 -4.640 0.000) 6.562 6.765 ( -11.896 11.896 0.000) 16.823 7.040 ( -1.503 1.503 0.000) 2.126 11.960 ( -0.980 0.980 0.000) 1.385 12.088 ( 22.452 -22.452 0.000) 31.752 12.258 ( 21.659 -21.659 0.000) 30.631 21.331 ( 1.126 -1.126 0.000) 1.593 21.791 ( 4.142 -4.142 0.000) 5.858 22.136 ( 2.608 -2.608 0.000) 3.689 22.459 ( 10.892 -10.892 0.000) 15.404 22.936 ( 22.184 -22.184 0.000) 31.373 24.713 ( -22.408 22.408 0.000) 31.689 25.675 ( -5.519 5.519 0.000) 7.806 26.966 ( 4.317 -4.317 0.000) 6.105 27.138 ( -0.282 0.282 0.000) 0.399 37.136 ( -8.235 8.235 0.000) 11.645 37.335 ( 21.403 -21.403 0.000) 30.268 39.924 ( 2.499 -2.499 0.000) 3.533 40.632 ( 0.920 -0.920 0.000) 1.301 43.525 ( -5.865 5.865 0.000) 8.295 46.553 ( -2.408 2.408 0.000) 3.406 ======================= Grid point 48 (31/56) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.935 ( 0.000 -0.000 20.366) 20.366 2.935 ( 0.000 -0.000 20.366) 20.366 3.414 ( -0.000 0.000 -6.922) 6.922 3.578 ( -0.000 0.000 -4.722) 4.722 3.578 ( -0.000 0.000 -4.722) 4.722 4.211 ( 0.000 -0.000 21.288) 21.288 4.690 ( -0.000 0.000 -6.199) 6.199 4.690 ( -0.000 0.000 -6.199) 6.199 5.392 ( -0.000 0.000 -9.593) 9.593 6.895 ( -0.000 0.000 -1.779) 1.779 7.114 ( 0.000 -0.000 0.155) 0.155 7.114 ( 0.000 -0.000 0.155) 0.155 10.440 ( 0.000 -0.000 8.877) 8.877 12.892 ( 0.000 -0.000 32.774) 32.774 12.892 ( 0.000 -0.000 32.774) 32.774 21.514 ( 0.000 -0.000 0.722) 0.722 21.514 ( 0.000 -0.000 0.722) 0.722 21.972 ( 0.000 -0.000 6.158) 6.158 22.750 ( 0.000 -0.000 22.460) 22.460 22.750 ( 0.000 -0.000 22.460) 22.460 25.621 ( -0.000 0.000 -13.578) 13.578 25.621 ( -0.000 0.000 -13.578) 13.578 26.672 ( -0.000 0.000 -2.824) 2.824 26.836 ( 0.000 -0.000 7.737) 7.737 35.804 ( -0.000 0.000 -5.462) 5.462 39.287 ( 0.000 -0.000 52.032) 52.032 40.563 ( -0.000 0.000 -1.054) 1.054 40.563 ( -0.000 0.000 -1.054) 1.054 42.347 ( -0.000 0.000 -27.179) 27.179 46.585 ( -0.000 0.000 -3.560) 3.560 ======================= Grid point 49 (32/56) ======================= q-point: ( 0.45 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.136 ( 0.134 -0.134 14.135) 14.136 3.163 ( -2.157 2.157 14.443) 14.762 3.342 ( 0.248 -0.248 -4.549) 4.562 3.515 ( 1.390 -1.390 -3.489) 4.005 3.557 ( -2.079 2.079 -3.307) 4.425 4.287 ( 7.293 -7.293 6.972) 12.450 4.672 ( -4.352 4.352 -5.211) 8.064 4.807 ( -12.293 12.293 1.860) 17.483 5.266 ( 0.619 -0.619 -10.838) 10.874 6.886 ( 0.878 -0.878 2.835) 3.095 7.081 ( 2.975 -2.975 0.109) 4.208 7.087 ( 2.559 -2.559 -1.031) 3.763 10.657 ( -11.032 11.032 5.987) 16.711 13.162 ( 4.275 -4.275 22.021) 22.836 13.176 ( 3.044 -3.044 21.917) 22.335 21.506 ( 1.210 -1.210 0.554) 1.799 21.612 ( -7.607 7.607 0.487) 10.769 22.010 ( 1.937 -1.937 5.117) 5.804 22.980 ( 0.931 -0.931 16.876) 16.928 23.006 ( -1.472 1.472 20.706) 20.811 25.292 ( 13.782 -13.782 -14.258) 24.149 25.472 ( -0.288 0.288 -11.639) 11.646 26.739 ( -6.493 6.493 -1.556) 9.313 26.933 ( -2.124 2.124 4.840) 5.697 35.846 ( -8.255 8.255 -3.701) 12.247 39.617 ( 20.632 -20.632 37.441) 47.467 40.513 ( 3.479 -3.479 -0.741) 4.976 40.520 ( 1.991 -1.991 6.783) 7.343 42.248 ( -18.548 18.548 -27.780) 38.208 46.544 ( 0.478 -0.478 -2.482) 2.572 ======================= Grid point 50 (33/56) ======================= q-point: ( 0.55 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.235 ( 1.030 -1.030 5.367) 5.561 3.304 ( 0.267 -0.267 -1.195) 1.253 3.344 ( -2.906 2.906 6.841) 7.981 3.433 ( 3.249 -3.249 -1.897) 4.971 3.594 ( -3.278 3.278 -1.074) 4.759 4.158 ( 6.668 -6.668 1.271) 9.516 4.777 ( -8.738 8.738 -2.611) 12.630 5.119 ( 0.144 -0.144 -5.422) 5.426 5.181 ( -13.882 13.882 0.930) 19.655 6.914 ( 1.190 -1.190 3.883) 4.232 6.971 ( 5.036 -5.036 -1.963) 7.388 6.983 ( 5.649 -5.649 0.042) 7.989 11.042 ( -17.464 17.464 2.676) 24.842 13.185 ( 9.758 -9.758 10.026) 17.058 13.235 ( 7.791 -7.791 9.793) 14.741 21.474 ( 2.077 -2.077 0.401) 2.964 21.835 ( -10.395 10.395 0.453) 14.707 22.008 ( 2.646 -2.646 3.655) 5.231 23.047 ( 5.169 -5.169 6.461) 9.756 23.318 ( -7.080 7.080 18.002) 20.599 24.722 ( 20.724 -20.724 -15.093) 32.966 25.400 ( -2.333 2.333 -5.436) 6.359 26.880 ( -5.500 5.500 1.331) 7.891 27.028 ( -3.166 3.166 0.230) 4.484 36.084 ( -14.883 14.883 -1.627) 21.111 39.228 ( 32.083 -32.083 10.256) 46.516 40.392 ( 6.424 -6.424 -0.359) 9.093 40.644 ( 0.841 -0.841 13.045) 13.099 42.505 ( -24.278 24.278 -15.675) 37.743 46.511 ( 0.498 -0.498 -1.120) 1.323 ======================= Grid point 51 (34/56) ======================= q-point: (-0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.224 ( 1.862 -1.862 0.000) 2.634 3.291 ( 0.665 -0.665 0.000) 0.940 3.320 ( 5.754 -5.754 0.000) 8.138 3.454 ( -3.482 3.482 0.000) 4.924 3.664 ( -2.639 2.639 0.000) 3.732 4.043 ( 3.744 -3.744 0.000) 5.294 4.999 ( -11.648 11.648 0.000) 16.472 5.020 ( 3.192 -3.192 0.000) 4.513 5.551 ( -14.883 14.883 0.000) 21.048 6.766 ( 8.731 -8.731 0.000) 12.347 6.830 ( 7.578 -7.578 0.000) 10.717 6.969 ( -1.376 1.376 0.000) 1.946 11.468 ( -17.593 17.593 0.000) 24.881 12.955 ( 14.970 -14.970 0.000) 21.171 13.051 ( 12.830 -12.830 0.000) 18.145 21.424 ( 2.458 -2.458 0.000) 3.476 21.965 ( 3.240 -3.240 0.000) 4.582 22.048 ( -7.173 7.173 0.000) 10.144 22.914 ( 8.566 -8.566 0.000) 12.114 23.738 ( -17.293 17.293 0.000) 24.456 24.057 ( 25.754 -25.754 0.000) 36.422 25.449 ( -4.130 4.130 0.000) 5.841 27.001 ( -3.118 3.118 0.000) 4.410 27.077 ( -2.057 2.057 0.000) 2.909 36.458 ( -17.880 17.880 0.000) 25.286 38.547 ( 31.031 -31.031 0.000) 43.884 40.221 ( 8.076 -8.076 0.000) 11.421 40.693 ( 1.569 -1.569 0.000) 2.219 42.934 ( -20.043 20.043 0.000) 28.345 46.499 ( -0.065 0.065 0.000) 0.092 ======================= Grid point 60 (35/56) ======================= q-point: ( 0.45 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.273 ( 0.000 -0.000 8.343) 8.343 3.273 ( 0.000 -0.000 8.343) 8.343 3.301 ( -0.000 0.000 -2.684) 2.684 3.499 ( -0.000 0.000 -1.949) 1.949 3.499 ( -0.000 0.000 -1.949) 1.949 4.541 ( 0.000 -0.000 7.656) 7.656 4.570 ( -0.000 0.000 -3.412) 3.412 4.570 ( -0.000 0.000 -3.412) 3.412 5.171 ( -0.000 0.000 -6.810) 6.810 6.915 ( 0.000 -0.000 1.464) 1.464 7.116 ( 0.000 -0.000 0.068) 0.068 7.116 ( 0.000 -0.000 0.068) 0.068 10.582 ( 0.000 -0.000 3.265) 3.265 13.409 ( 0.000 -0.000 11.735) 11.735 13.409 ( 0.000 -0.000 11.735) 11.735 21.524 ( 0.000 -0.000 0.235) 0.235 21.524 ( 0.000 -0.000 0.235) 0.235 22.070 ( 0.000 -0.000 2.283) 2.283 23.168 ( 0.000 -0.000 11.396) 11.396 23.168 ( 0.000 -0.000 11.396) 11.396 25.348 ( -0.000 0.000 -7.983) 7.983 25.348 ( -0.000 0.000 -7.983) 7.983 26.627 ( -0.000 0.000 -1.031) 1.031 26.961 ( 0.000 -0.000 2.913) 2.913 35.716 ( -0.000 0.000 -2.041) 2.041 40.425 ( 0.000 -0.000 44.442) 44.442 40.546 ( -0.000 0.000 -0.394) 0.394 40.546 ( -0.000 0.000 -0.394) 0.394 41.609 ( -0.000 0.000 -35.188) 35.188 46.527 ( -0.000 0.000 -1.343) 1.343 ======================= Grid point 61 (36/56) ======================= q-point: (-0.45 -0.55 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.282 ( 0.442 -0.442 0.000) 0.625 3.313 ( 0.561 -0.561 0.000) 0.794 3.338 ( -1.394 1.394 0.000) 1.971 3.473 ( 1.348 -1.348 0.000) 1.907 3.516 ( -2.390 2.390 0.000) 3.381 4.342 ( 8.762 -8.762 0.000) 12.391 4.604 ( -4.733 4.733 0.000) 6.694 4.851 ( -13.753 13.753 0.000) 19.450 5.119 ( 1.011 -1.011 0.000) 1.430 6.928 ( -0.406 0.406 0.000) 0.575 7.076 ( 3.602 -3.602 0.000) 5.094 7.082 ( 2.989 -2.989 0.000) 4.227 10.727 ( -10.724 10.724 0.000) 15.166 13.417 ( 5.132 -5.132 0.000) 7.258 13.430 ( 4.014 -4.014 0.000) 5.677 21.513 ( 1.128 -1.128 0.000) 1.595 21.618 ( -7.647 7.647 0.000) 10.815 22.070 ( 1.222 -1.222 0.000) 1.728 23.196 ( 3.364 -3.364 0.000) 4.757 23.278 ( -3.932 3.932 0.000) 5.561 25.097 ( 16.376 -16.376 0.000) 23.159 25.318 ( -1.494 1.494 0.000) 2.113 26.719 ( -7.191 7.191 0.000) 10.169 26.992 ( -1.218 1.218 0.000) 1.722 35.802 ( -8.468 8.468 0.000) 11.975 40.042 ( 31.874 -31.874 0.000) 45.077 40.504 ( 3.463 -3.463 0.000) 4.898 40.753 ( 0.792 -0.792 0.000) 1.120 41.783 ( -27.990 27.990 0.000) 39.584 46.515 ( 0.375 -0.375 0.000) 0.530 ======================= Grid point 148 (37/56) ======================= q-point: ( 0.27 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.851 ( 0.000 13.996 28.097) 31.390 1.854 ( 0.000 14.789 28.946) 32.505 2.846 ( 0.000 19.963 40.802) 45.424 3.706 ( -0.000 -5.129 -6.962) 8.647 3.820 ( -0.000 -1.157 -4.396) 4.546 3.846 ( -0.000 -0.279 -4.842) 4.850 4.914 ( -0.000 -0.798 -2.907) 3.015 5.026 ( 0.000 7.668 -2.993) 8.231 5.356 ( 0.000 2.479 9.856) 10.163 6.880 ( -0.000 -13.472 -3.166) 13.839 7.104 ( -0.000 -0.425 -0.198) 0.469 7.560 ( -0.000 -1.114 -16.398) 16.435 10.246 ( 0.000 26.853 10.076) 28.681 10.943 ( 0.000 4.579 45.239) 45.470 11.050 ( 0.000 13.466 39.411) 41.648 21.443 ( -0.000 -6.587 4.402) 7.923 21.515 ( 0.000 3.927 1.602) 4.241 21.630 ( 0.000 9.226 2.778) 9.635 21.872 ( 0.000 5.579 15.367) 16.349 21.880 ( 0.000 3.228 15.154) 15.494 25.892 ( -0.000 -12.427 -8.241) 14.911 26.023 ( -0.000 -3.782 -5.039) 6.300 26.493 ( 0.000 6.602 8.459) 10.731 26.980 ( 0.000 7.922 -2.220) 8.227 36.266 ( 0.000 13.352 -5.698) 14.517 37.084 ( 0.000 -5.142 33.822) 34.210 40.384 ( -0.000 -15.155 -3.278) 15.505 40.621 ( -0.000 -0.129 -0.973) 0.982 43.321 ( 0.000 14.545 -4.682) 15.280 46.749 ( -0.000 -1.722 -3.390) 3.803 ======================= Grid point 149 (38/56) ======================= q-point: ( 0.36 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.323 ( -4.532 12.615 22.548) 26.231 2.356 ( -5.269 14.061 23.613) 27.983 3.470 ( -3.843 13.460 25.417) 29.017 3.567 ( -0.343 -4.956 -6.414) 8.113 3.743 ( 3.357 -0.016 -4.623) 5.714 3.784 ( 0.164 -1.195 -3.278) 3.493 4.909 ( -5.972 0.309 -1.980) 6.299 5.123 ( -1.503 12.260 0.142) 12.353 5.497 ( -0.341 3.803 6.977) 7.953 6.681 ( 0.758 -12.401 -3.484) 12.904 7.040 ( 8.361 -1.349 -0.763) 8.504 7.347 ( -1.287 -6.708 -14.793) 16.294 10.763 ( -8.542 33.243 9.331) 35.568 11.531 ( -1.514 4.907 42.991) 43.296 11.620 ( -2.913 9.017 33.930) 35.229 21.402 ( 2.829 -5.777 4.414) 7.802 21.560 ( 3.413 2.432 3.170) 5.255 21.775 ( 4.436 8.582 5.321) 11.030 22.056 ( -1.472 7.911 14.798) 16.844 22.249 ( -10.189 7.592 16.600) 20.905 25.624 ( -3.288 -14.856 -13.844) 20.571 25.904 ( 1.148 -4.220 -6.587) 7.907 26.623 ( 7.211 6.319 8.337) 12.705 27.091 ( -7.167 6.773 -1.183) 9.932 36.424 ( -5.047 19.840 -5.180) 21.117 37.383 ( 2.272 -9.874 34.417) 35.877 40.165 ( 0.594 -14.340 -3.397) 14.749 40.550 ( 10.088 0.031 -0.816) 10.121 43.485 ( -9.972 13.437 -5.962) 17.763 46.680 ( 0.718 -2.342 -3.786) 4.509 ======================= Grid point 150 (39/56) ======================= q-point: ( 0.45 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.738 ( -5.985 10.501 16.235) 20.240 2.809 ( -6.993 10.829 17.991) 22.132 3.445 ( -0.793 -5.275 -5.808) 7.886 3.616 ( 5.350 -0.493 -5.751) 7.870 3.672 ( 2.074 -1.640 -0.516) 2.694 3.850 ( 1.761 3.323 8.662) 9.443 5.036 ( -14.792 2.442 -0.207) 14.994 5.371 ( -3.956 19.031 6.403) 20.465 5.569 ( -0.645 1.271 -2.077) 2.519 6.543 ( 0.316 -7.597 2.076) 7.882 6.874 ( 10.502 -4.921 -2.481) 11.860 7.099 ( 3.288 -8.726 -10.811) 14.276 11.345 ( -9.064 31.921 7.319) 33.980 11.954 ( 1.557 -0.639 24.912) 24.969 12.104 ( -1.462 3.686 32.250) 32.493 21.356 ( 4.310 -3.799 4.558) 7.334 21.575 ( 4.348 1.100 4.066) 6.053 21.837 ( 11.274 4.134 9.891) 15.557 22.392 ( -9.446 9.603 12.217) 18.185 22.611 ( -4.708 8.686 13.551) 16.770 25.336 ( -9.312 -13.973 -19.086) 25.421 25.761 ( 1.686 -3.410 -7.129) 8.081 26.677 ( 9.362 4.218 7.847) 12.923 27.237 ( -8.016 4.542 -1.027) 9.270 36.695 ( -7.608 23.327 -4.529) 24.951 37.557 ( 4.803 -15.824 27.759) 32.311 40.005 ( 0.290 -9.174 1.364) 9.279 40.388 ( 16.123 -0.129 -0.500) 16.131 43.683 ( -14.847 9.440 -8.486) 19.534 46.602 ( 0.878 -2.218 -3.307) 4.078 ======================= Grid point 151 (40/56) ======================= q-point: ( 0.55 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.064 ( -6.073 8.521 9.752) 14.303 3.161 ( -6.068 6.457 12.202) 15.080 3.304 ( 2.159 -7.015 -5.767) 9.334 3.445 ( 8.137 -2.489 -7.002) 11.019 3.638 ( 1.526 -0.355 0.806) 1.762 3.885 ( 4.528 -0.359 4.015) 6.062 5.253 ( -16.905 3.404 -0.807) 17.264 5.469 ( -0.326 -2.361 -12.518) 12.743 5.723 ( -4.689 13.003 5.854) 15.011 6.532 ( 0.096 -4.088 2.595) 4.843 6.689 ( 6.090 -4.165 3.087) 7.998 6.860 ( 8.445 -4.217 -3.986) 10.246 11.804 ( -2.030 22.284 5.022) 22.933 12.057 ( 2.348 -10.733 9.427) 14.476 12.407 ( 9.015 1.274 21.813) 23.636 21.327 ( 5.062 -1.327 4.978) 7.223 21.581 ( 4.468 0.285 4.414) 6.287 21.854 ( 12.475 1.307 11.809) 17.227 22.692 ( -5.987 3.722 7.897) 10.586 22.815 ( 4.465 4.800 7.192) 9.732 25.127 ( -16.514 -6.432 -20.776) 27.308 25.652 ( -0.632 -1.326 -4.914) 5.129 26.695 ( 8.883 1.459 8.119) 12.123 27.331 ( -5.642 1.607 -2.824) 6.511 36.968 ( -7.362 15.147 -5.501) 17.717 37.553 ( 9.074 -12.679 17.022) 23.083 39.996 ( 0.454 -2.938 8.430) 8.939 40.198 ( 15.856 0.048 1.653) 15.942 43.815 ( -15.019 3.444 -12.094) 19.589 46.547 ( -0.016 -0.949 -1.787) 2.023 ======================= Grid point 160 (41/56) ======================= q-point: ( 0.36 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.465 ( 0.000 7.096 25.185) 26.166 2.479 ( 0.000 8.368 25.235) 26.586 3.540 ( -0.000 -4.067 -7.261) 8.322 3.637 ( 0.000 4.170 21.104) 21.512 3.715 ( -0.000 0.351 -6.317) 6.327 3.729 ( 0.000 3.485 2.893) 4.529 4.831 ( -0.000 0.634 -4.293) 4.340 4.962 ( 0.000 11.799 -2.335) 12.028 5.511 ( 0.000 2.204 1.698) 2.782 6.814 ( -0.000 -13.435 -2.193) 13.612 7.100 ( -0.000 -0.840 -0.126) 0.849 7.213 ( -0.000 -0.745 -11.858) 11.881 10.489 ( 0.000 24.623 10.694) 26.844 11.976 ( 0.000 0.131 39.597) 39.597 12.003 ( 0.000 2.546 45.213) 45.285 21.548 ( 0.000 -0.290 3.604) 3.616 21.549 ( 0.000 4.623 1.315) 4.807 21.737 ( 0.000 0.600 6.969) 6.995 22.268 ( 0.000 1.933 18.746) 18.846 22.299 ( 0.000 5.776 21.636) 22.393 25.655 ( -0.000 -17.466 -12.674) 21.580 25.862 ( -0.000 -2.914 -9.275) 9.722 26.696 ( 0.000 5.377 8.899) 10.397 26.913 ( 0.000 10.069 -3.298) 10.595 36.123 ( 0.000 14.874 -6.437) 16.207 37.985 ( 0.000 -12.483 43.635) 45.386 40.332 ( -0.000 -17.126 -1.059) 17.159 40.597 ( -0.000 0.466 -1.061) 1.159 43.114 ( 0.000 19.077 -13.729) 23.504 46.660 ( -0.000 -1.535 -4.188) 4.460 ======================= Grid point 161 (42/56) ======================= q-point: ( 0.45 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.804 ( -1.263 6.318 18.965) 20.030 2.855 ( -4.429 7.382 19.573) 21.382 3.424 ( -0.433 -3.598 -5.550) 6.629 3.609 ( 4.277 -0.131 -5.836) 7.237 3.673 ( -0.818 0.218 -2.875) 2.998 3.955 ( 1.194 0.772 12.169) 12.252 4.853 ( -8.578 2.656 -2.980) 9.461 5.162 ( -2.395 20.572 3.532) 21.010 5.497 ( -0.159 0.260 -7.835) 7.841 6.687 ( 0.770 -8.810 4.325) 9.845 6.998 ( 6.238 -5.690 -4.010) 9.347 7.093 ( 0.128 -4.114 -5.381) 6.775 10.970 ( -7.628 30.610 8.340) 32.630 12.321 ( 0.166 -8.519 28.372) 29.624 12.499 ( 2.822 2.213 37.436) 37.608 21.505 ( 7.906 0.483 3.347) 8.599 21.670 ( -3.286 -3.130 6.649) 8.050 21.859 ( -1.897 8.792 3.073) 9.505 22.482 ( 0.586 1.658 20.429) 20.505 22.659 ( -2.001 8.336 19.658) 21.446 25.260 ( -0.267 -19.734 -18.027) 26.730 25.711 ( 0.806 -2.521 -10.226) 10.562 26.799 ( 6.410 4.725 6.679) 10.393 27.051 ( -8.428 8.029 -1.891) 11.793 36.299 ( -5.863 21.263 -5.247) 22.672 38.213 ( 6.043 -23.040 35.574) 42.811 40.169 ( 0.178 -12.037 4.666) 12.911 40.533 ( 10.373 0.855 -0.651) 10.428 43.227 ( -11.345 17.864 -16.527) 26.851 46.592 ( 0.487 -1.759 -3.634) 4.067 ======================= Grid point 162 (43/56) ======================= q-point: ( 0.55 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.061 ( -1.977 4.936 11.431) 12.608 3.176 ( -5.771 4.977 13.679) 15.658 3.331 ( 0.833 -3.988 -3.841) 5.599 3.471 ( 6.603 -1.142 -6.143) 9.091 3.662 ( 0.647 0.630 0.034) 0.904 3.984 ( 3.272 -2.692 3.129) 5.267 5.006 ( -14.383 5.049 -2.011) 15.375 5.341 ( 0.828 -2.423 -14.410) 14.636 5.531 ( -5.791 21.482 6.186) 23.093 6.649 ( 0.318 -10.671 2.129) 10.886 6.832 ( 3.470 -4.753 2.384) 6.350 6.960 ( 7.910 -2.988 -2.319) 8.768 11.493 ( -7.901 29.626 5.385) 31.131 12.405 ( 1.158 -19.644 15.450) 25.019 12.801 ( 11.608 0.870 25.699) 28.213 21.461 ( 8.354 1.379 3.440) 9.140 21.717 ( 1.065 -5.074 8.484) 9.943 21.999 ( 0.293 5.581 3.987) 6.866 22.731 ( -4.314 -0.582 13.262) 13.958 22.952 ( 6.888 9.225 19.677) 22.797 24.843 ( -5.227 -14.138 -24.057) 28.389 25.581 ( -1.240 -0.991 -8.078) 8.233 26.843 ( 5.596 2.371 6.680) 9.031 27.188 ( -6.980 4.478 -3.040) 8.833 36.593 ( -9.503 22.136 -3.932) 24.408 38.120 ( 12.229 -27.619 19.232) 35.808 40.179 ( 1.402 -5.112 12.819) 13.871 40.391 ( 14.391 0.711 1.766) 14.517 43.369 ( -16.806 12.218 -17.947) 27.456 46.536 ( 0.207 -1.098 -2.301) 2.558 ======================= Grid point 163 (44/56) ======================= q-point: (-0.36 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.182 ( 3.839 -4.060 -1.719) 5.846 3.241 ( 0.982 1.522 2.346) 2.964 3.274 ( 8.090 -2.963 -3.696) 9.375 3.428 ( -5.903 2.909 7.275) 9.810 3.670 ( 1.164 0.107 1.953) 2.277 3.960 ( 1.487 -0.823 2.420) 2.957 5.110 ( 0.193 -3.932 -13.865) 14.413 5.240 ( -15.049 6.279 -1.710) 16.396 5.807 ( -0.370 4.743 1.779) 5.079 6.507 ( -2.485 -6.182 -1.421) 6.813 6.787 ( 11.311 -0.038 0.390) 11.318 6.912 ( -0.694 1.187 7.513) 7.637 11.898 ( -1.337 21.767 3.013) 22.015 12.207 ( 3.009 -29.364 4.194) 29.814 12.824 ( 23.345 -1.064 13.278) 26.878 21.427 ( 8.415 3.230 2.851) 9.454 21.733 ( 2.401 -5.470 8.463) 10.359 22.067 ( 2.289 -0.391 5.465) 5.938 22.763 ( 6.008 -3.588 -1.305) 7.119 23.127 ( 13.399 -4.233 20.024) 24.462 24.604 ( -15.280 5.070 -24.102) 28.984 25.556 ( -5.527 1.241 -3.136) 6.475 26.881 ( 4.382 -0.666 8.065) 9.203 27.230 ( -3.873 0.772 -5.797) 7.014 36.863 ( -10.723 7.839 -3.359) 13.701 37.839 ( 18.336 -12.674 7.798) 23.615 40.130 ( 14.292 -0.775 1.327) 14.374 40.413 ( 1.676 -1.140 16.249) 16.375 43.462 ( -16.856 4.481 -16.409) 23.947 46.518 ( -1.001 0.383 -0.771) 1.321 ======================= Grid point 164 (45/56) ======================= q-point: (-0.27 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.973 ( 13.375 -8.241 -1.655) 15.797 3.029 ( 12.779 -7.330 -3.979) 15.260 3.337 ( -3.487 3.629 0.583) 5.067 3.589 ( -5.913 2.050 3.795) 7.318 3.678 ( 0.255 -0.366 1.280) 1.356 3.970 ( 2.851 -0.577 2.345) 3.736 4.923 ( 0.080 -3.315 -9.090) 9.676 5.461 ( -12.276 4.200 -0.308) 12.978 5.642 ( 8.084 -17.885 -1.953) 19.724 6.533 ( 3.779 3.173 0.025) 4.935 6.787 ( -4.506 10.470 2.453) 11.660 7.021 ( -1.621 2.275 4.052) 4.922 11.770 ( 5.771 -37.177 -0.852) 37.632 12.083 ( 9.441 11.676 0.419) 15.021 12.559 ( 34.717 -3.030 3.640) 35.039 21.408 ( 7.885 5.330 1.625) 9.655 21.728 ( 2.599 -5.785 6.523) 9.098 22.057 ( 1.634 -6.724 3.387) 7.704 22.550 ( 13.592 -4.885 -4.280) 15.064 22.938 ( 20.964 -15.827 4.829) 26.708 24.788 ( -20.871 20.865 -10.138) 31.205 25.647 ( -7.886 3.145 -0.003) 8.490 26.904 ( 4.583 -3.854 8.532) 10.424 27.170 ( -1.666 -2.450 -7.538) 8.099 36.850 ( -8.263 -22.062 -2.707) 23.714 37.688 ( 24.623 17.159 2.820) 30.145 39.999 ( 9.653 2.908 0.027) 10.082 40.558 ( 0.245 -1.277 11.266) 11.341 43.485 ( -13.599 -3.565 -10.234) 17.389 46.549 ( -2.573 1.872 0.093) 3.183 ======================= Grid point 165 (46/56) ======================= q-point: (-0.18 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.670 ( 18.831 -10.444 -0.000) 21.533 2.719 ( 18.365 -11.801 -0.000) 21.830 3.436 ( -5.448 4.715 0.000) 7.205 3.679 ( 0.965 -0.580 -0.000) 1.125 3.700 ( -5.651 1.815 0.000) 5.935 3.870 ( 10.581 -6.529 -0.000) 12.433 4.853 ( -1.688 -1.282 0.000) 2.120 5.323 ( 6.047 -18.285 0.000) 19.259 5.563 ( -2.264 -1.466 0.000) 2.697 6.546 ( 2.071 8.646 -0.000) 8.891 7.063 ( -13.367 11.550 0.000) 17.666 7.074 ( -0.764 1.397 -0.000) 1.592 11.238 ( 8.014 -38.782 0.000) 39.601 11.975 ( 22.049 0.306 -0.000) 22.051 12.084 ( 42.555 -4.464 -0.000) 42.789 21.405 ( 6.769 6.920 -0.000) 9.681 21.676 ( 2.312 -5.821 0.000) 6.263 21.947 ( 1.025 -12.340 0.000) 12.382 22.313 ( 16.207 -2.663 -0.000) 16.424 22.519 ( 21.993 -13.949 -0.000) 26.044 25.210 ( -18.022 20.931 -0.000) 27.621 25.782 ( -7.695 4.033 0.000) 8.688 26.839 ( 6.915 -6.469 -0.000) 9.470 27.091 ( -1.694 -4.847 0.000) 5.134 36.607 ( -5.442 -26.737 0.000) 27.285 37.612 ( 31.226 18.729 -0.000) 36.412 40.008 ( 1.107 9.566 -0.000) 9.630 40.612 ( -0.215 -0.811 0.000) 0.839 43.476 ( -9.446 -10.071 0.000) 13.807 46.612 ( -3.616 2.550 0.000) 4.425 ======================= Grid point 172 (47/56) ======================= q-point: ( 0.45 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.973 ( 0.000 3.122 18.781) 19.039 2.979 ( 0.000 3.577 18.097) 18.447 3.391 ( -0.000 -1.898 -5.491) 5.810 3.576 ( -0.000 -0.228 -5.446) 5.451 3.603 ( -0.000 2.091 -3.659) 4.214 4.133 ( 0.000 -4.885 12.162) 13.106 4.724 ( -0.000 2.914 -4.835) 5.645 4.942 ( 0.000 19.412 1.059) 19.441 5.389 ( -0.000 -0.514 -10.882) 10.894 6.825 ( -0.000 -5.543 3.383) 6.493 7.046 ( -0.000 -6.078 -3.790) 7.163 7.098 ( -0.000 -1.311 -0.069) 1.313 10.708 ( 0.000 22.623 8.008) 23.999 12.766 ( 0.000 -10.864 28.234) 30.252 12.905 ( 0.000 1.077 32.200) 32.218 21.573 ( 0.000 4.965 0.833) 5.035 21.600 ( 0.000 6.074 1.349) 6.222 21.915 ( 0.000 -3.740 7.452) 8.338 22.719 ( 0.000 -2.304 20.087) 20.219 22.820 ( 0.000 6.302 22.729) 23.587 25.325 ( -0.000 -21.641 -15.591) 26.673 25.604 ( -0.000 -1.326 -12.757) 12.826 26.842 ( 0.000 10.765 -2.725) 11.104 26.880 ( 0.000 3.532 6.811) 7.673 35.989 ( 0.000 15.913 -4.942) 16.663 38.976 ( 0.000 -26.217 40.128) 47.934 40.364 ( -0.000 -11.021 5.246) 12.206 40.575 ( 0.000 1.021 -0.813) 1.305 42.689 ( -0.000 22.796 -23.292) 32.591 46.571 ( -0.000 -1.133 -3.346) 3.533 ======================= Grid point 173 (48/56) ======================= q-point: ( 0.55 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.155 ( 1.479 1.673 11.023) 11.247 3.223 ( -4.140 2.864 12.039) 13.049 3.327 ( 0.182 -1.090 -2.659) 2.880 3.486 ( 3.929 -1.258 -4.394) 6.027 3.620 ( -1.728 3.484 -1.513) 4.173 4.111 ( 3.408 -7.183 2.624) 8.372 4.781 ( -8.602 5.726 -2.912) 10.736 5.221 ( 0.330 2.064 -9.660) 9.884 5.271 ( -4.041 19.485 1.632) 19.967 6.809 ( 0.309 -9.803 3.547) 10.430 6.921 ( 0.956 -4.945 -0.336) 5.048 7.048 ( 4.978 -2.106 -0.564) 5.435 11.124 ( -6.965 28.544 4.891) 29.786 12.835 ( 0.372 -21.025 15.872) 26.346 13.181 ( 7.794 0.622 21.178) 22.575 21.552 ( 9.193 4.546 1.115) 10.316 21.796 ( -10.084 4.967 3.088) 11.658 21.949 ( 0.919 -0.647 4.655) 4.788 22.893 ( -0.985 -4.748 14.291) 15.091 23.146 ( 1.928 9.944 21.403) 23.679 24.827 ( 6.170 -23.885 -18.583) 30.885 25.465 ( -2.058 -0.620 -10.117) 10.343 26.906 ( 2.489 5.853 2.343) 6.778 27.026 ( -5.738 5.393 0.108) 7.875 36.201 ( -6.579 21.766 -3.149) 22.956 38.858 ( 10.162 -39.533 18.550) 44.835 40.411 ( 3.021 -3.038 14.336) 14.962 40.532 ( 7.541 1.074 2.162) 7.918 42.771 ( -13.643 21.465 -21.399) 33.238 46.525 ( 0.220 -1.041 -2.090) 2.345 ======================= Grid point 174 (49/56) ======================= q-point: ( 0.64 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.225 ( 1.661 -0.213 2.305) 2.849 3.292 ( 1.615 -0.675 0.757) 1.907 3.355 ( 6.717 -3.051 -2.430) 7.768 3.409 ( -4.648 2.349 4.941) 7.179 3.675 ( -0.841 3.284 0.720) 3.466 4.018 ( 1.765 -4.937 0.404) 5.259 4.966 ( -13.280 7.663 -0.992) 15.365 5.052 ( 1.447 -4.186 -8.134) 9.262 5.634 ( -5.835 20.874 2.426) 21.809 6.627 ( 0.880 -16.923 -1.221) 16.990 6.926 ( 9.164 -1.589 0.600) 9.320 6.955 ( 0.172 1.014 2.852) 3.032 11.579 ( -7.230 28.164 1.990) 29.146 12.647 ( 1.666 -30.565 5.466) 31.094 13.209 ( 18.225 -0.432 9.296) 20.464 21.506 ( 9.643 4.509 0.859) 10.680 21.907 ( 0.509 -5.239 6.310) 8.217 22.035 ( -6.218 5.177 -0.379) 8.100 22.901 ( 6.082 -6.341 3.076) 9.309 23.528 ( -0.171 8.062 27.228) 28.397 24.255 ( 6.387 -15.205 -26.375) 31.107 25.433 ( -6.253 0.882 -3.893) 7.419 26.978 ( 0.771 2.562 4.950) 5.626 27.106 ( -3.642 2.747 -3.846) 5.967 36.529 ( -10.734 21.068 -1.481) 23.691 38.395 ( 16.357 -34.201 5.431) 38.298 40.332 ( 16.673 0.001 0.850) 16.695 40.611 ( 0.706 -1.879 12.036) 12.202 42.976 ( -19.558 14.193 -12.451) 27.184 46.501 ( -0.270 -0.273 -0.768) 0.859 ======================= Grid point 175 (50/56) ======================= q-point: (-0.27 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.169 ( 6.121 -3.264 -0.000) 6.937 3.186 ( 10.578 -5.735 -0.000) 12.033 3.295 ( -0.301 1.178 -0.000) 1.216 3.522 ( -5.319 2.402 0.000) 5.836 3.701 ( 0.794 0.014 -0.000) 0.794 3.989 ( -0.688 -0.370 0.000) 0.781 4.927 ( 1.558 -4.764 0.000) 5.013 5.223 ( -15.343 7.777 0.000) 17.201 5.824 ( 1.744 0.502 -0.000) 1.815 6.493 ( -4.457 -4.263 0.000) 6.168 6.788 ( 11.028 0.618 -0.000) 11.045 7.009 ( -1.137 2.057 -0.000) 2.350 11.934 ( -1.179 22.038 -0.000) 22.069 12.254 ( 3.632 -36.754 0.000) 36.933 12.978 ( 28.246 -1.791 -0.000) 28.302 21.457 ( 9.367 5.002 -0.000) 10.619 21.864 ( 2.279 -5.601 0.000) 6.047 22.113 ( -3.695 -2.227 0.000) 4.314 22.730 ( 11.372 -6.085 -0.000) 12.898 23.484 ( 24.402 -22.969 -0.000) 33.512 24.210 ( -20.849 23.440 -0.000) 31.371 25.520 ( -8.170 2.373 0.000) 8.508 27.030 ( 1.481 -0.779 -0.000) 1.674 27.105 ( -1.995 -0.199 0.000) 2.005 36.823 ( -11.932 5.293 0.000) 13.053 37.924 ( 21.302 -12.265 -0.000) 24.581 40.140 ( 16.220 -0.113 -0.000) 16.221 40.652 ( 0.729 -1.989 0.000) 2.118 43.234 ( -18.267 4.870 0.000) 18.905 46.509 ( -1.373 0.896 0.000) 1.640 ======================= Grid point 184 (51/56) ======================= q-point: ( 0.55 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.268 ( -0.000 -0.298 5.428) 5.437 3.286 ( 0.000 1.085 7.679) 7.755 3.309 ( 0.000 0.544 -0.339) 0.640 3.485 ( 0.000 -1.234 -2.283) 2.595 3.544 ( 0.000 3.761 -1.402) 4.014 4.265 ( -0.000 -10.762 1.455) 10.860 4.633 ( 0.000 5.262 -2.506) 5.828 4.993 ( -0.000 22.827 2.288) 22.941 5.151 ( 0.000 -1.782 -7.172) 7.390 6.914 ( -0.000 -0.566 3.002) 3.055 6.996 ( -0.000 -9.846 -1.192) 9.918 7.097 ( -0.000 -1.620 -0.021) 1.620 10.836 ( -0.000 21.480 2.952) 21.681 13.211 ( 0.000 -17.001 10.110) 19.780 13.413 ( -0.000 0.319 11.541) 11.546 21.586 ( 0.000 5.133 0.274) 5.141 21.619 ( -0.000 7.604 0.378) 7.614 22.038 ( -0.000 -2.754 2.923) 4.016 23.104 ( -0.000 -5.167 10.915) 12.076 23.242 ( 0.000 6.735 11.536) 13.358 25.015 ( 0.000 -24.719 -9.119) 26.348 25.345 ( -0.000 -0.254 -7.693) 7.697 26.797 ( -0.000 10.933 -1.049) 10.983 26.989 ( 0.000 2.277 2.555) 3.422 35.910 ( -0.000 16.517 -1.847) 16.620 39.613 ( 0.000 -47.313 12.913) 49.044 40.562 ( 0.000 1.355 -0.304) 1.388 40.636 ( 0.000 -0.234 15.685) 15.687 42.135 ( -0.000 30.732 -20.401) 36.887 46.518 ( -0.000 -0.770 -1.236) 1.456 ======================= Grid point 185 (52/56) ======================= q-point: (-0.36 -0.55 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.268 ( 1.801 -0.552 -0.000) 1.884 3.312 ( 1.187 0.263 -0.000) 1.216 3.371 ( -3.462 1.505 0.000) 3.775 3.431 ( 3.388 -2.288 -0.000) 4.089 3.604 ( -2.094 5.138 -0.000) 5.548 4.132 ( 3.182 -8.927 0.000) 9.477 4.744 ( -8.206 7.491 0.000) 11.111 5.069 ( 1.072 -3.568 0.000) 3.726 5.316 ( -5.060 24.475 -0.000) 24.993 6.827 ( 0.954 -15.827 0.000) 15.856 6.948 ( -0.462 1.375 -0.000) 1.450 7.043 ( 5.533 -2.200 -0.000) 5.955 11.182 ( -6.725 27.783 -0.000) 28.585 13.019 ( 0.519 -25.509 0.000) 25.514 13.427 ( 9.502 0.079 -0.000) 9.502 21.564 ( 9.209 5.188 -0.000) 10.570 21.825 ( -11.300 9.316 0.000) 14.645 22.013 ( 1.040 -3.765 0.000) 3.906 23.072 ( 4.432 -6.919 0.000) 8.217 23.452 ( -7.104 11.841 -0.000) 13.808 24.558 ( 14.969 -27.627 0.000) 31.422 25.332 ( -5.101 0.156 0.000) 5.103 26.924 ( -2.514 8.258 -0.000) 8.632 27.036 ( -1.103 2.253 -0.000) 2.509 36.164 ( -6.851 21.935 -0.000) 22.980 39.056 ( 11.235 -45.971 0.000) 47.324 40.500 ( 12.384 1.500 -0.000) 12.475 40.719 ( 0.596 -2.082 0.000) 2.166 42.457 ( -16.441 25.149 -0.000) 30.046 46.501 ( 0.100 -0.712 0.000) 0.719 ======================= Grid point 297 (53/56) ======================= q-point: ( 0.55 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.065 ( 0.000 4.794 15.135) 15.876 3.077 ( 0.000 4.566 12.486) 13.295 3.339 ( -0.000 -2.385 -2.797) 3.675 3.562 ( 0.000 -1.134 -6.052) 6.158 3.663 ( -0.000 2.758 -0.763) 2.861 4.032 ( -0.000 -3.626 2.982) 4.695 4.815 ( 0.000 4.771 -1.586) 5.028 5.349 ( -0.000 -3.321 -13.941) 14.331 5.466 ( 0.000 24.015 5.920) 24.734 6.652 ( 0.000 -10.105 3.059) 10.558 6.871 ( 0.000 -7.105 -1.342) 7.231 7.058 ( -0.000 -2.089 -0.608) 2.175 11.400 ( 0.000 36.092 5.894) 36.570 12.416 ( -0.000 -19.180 15.794) 24.846 12.938 ( -0.000 1.702 30.599) 30.646 21.609 ( -0.000 -6.406 9.917) 11.806 21.717 ( 0.000 6.949 1.315) 7.072 21.963 ( 0.000 8.434 0.458) 8.447 22.675 ( 0.000 -0.726 15.255) 15.272 23.053 ( 0.000 14.520 23.426) 27.561 24.773 ( 0.000 -25.313 -19.508) 31.958 25.567 ( 0.000 -1.870 -10.847) 11.007 26.972 ( 0.000 3.912 4.604) 6.041 27.041 ( -0.000 5.838 -2.286) 6.270 36.482 ( -0.000 25.032 -4.832) 25.494 38.259 ( -0.000 -31.381 22.403) 38.557 40.190 ( -0.000 -4.532 15.299) 15.957 40.608 ( 0.000 1.765 -0.156) 1.772 43.134 ( 0.000 13.352 -19.547) 23.672 46.539 ( 0.000 -1.545 -2.619) 3.041 ======================= Grid point 298 (54/56) ======================= q-point: ( 0.64 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.201 ( 1.111 1.979 5.911) 6.332 3.281 ( -2.413 1.516 6.568) 7.160 3.304 ( -0.370 0.110 3.096) 3.120 3.454 ( 4.503 -1.618 -5.486) 7.280 3.696 ( 0.758 2.090 1.289) 2.570 3.985 ( 0.715 -2.850 -0.834) 3.054 4.923 ( -8.505 6.240 -0.065) 10.548 5.131 ( 0.105 -5.824 -13.705) 14.891 5.780 ( -1.023 15.325 3.990) 15.869 6.486 ( 0.007 -11.389 -3.662) 11.964 6.895 ( -0.024 0.648 7.618) 7.646 6.997 ( 4.820 -2.246 -0.687) 5.362 11.875 ( -0.601 35.205 3.274) 35.362 12.251 ( 0.965 -28.904 5.115) 29.369 13.196 ( 8.549 0.634 19.846) 21.619 21.623 ( 6.059 -2.490 8.815) 10.982 21.788 ( 2.872 2.418 3.569) 5.179 22.049 ( -2.911 4.067 -2.308) 5.508 22.822 ( 0.190 -0.248 9.364) 9.369 23.435 ( 10.501 13.594 21.486) 27.508 24.316 ( -8.570 -18.148 -19.794) 28.189 25.450 ( -2.950 -0.675 -8.498) 9.021 26.989 ( 5.170 1.607 3.121) 6.249 27.119 ( -5.459 1.917 -2.578) 6.334 36.694 ( -3.837 13.843 -4.949) 15.193 38.110 ( 5.614 -17.064 11.643) 21.407 40.358 ( 2.304 -1.848 18.794) 19.025 40.566 ( 10.266 1.851 0.767) 10.460 43.087 ( -11.891 4.909 -18.856) 22.826 46.504 ( -0.252 -0.624 -1.279) 1.445 ======================= Grid point 309 (55/56) ======================= q-point: ( 0.64 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.262 ( -0.000 -0.201 3.176) 3.182 3.319 ( -0.000 0.261 1.113) 1.143 3.321 ( -0.000 2.012 6.350) 6.661 3.448 ( -0.000 -1.825 -3.225) 3.706 3.658 ( -0.000 5.641 0.145) 5.643 4.047 ( 0.000 -8.124 -0.414) 8.135 4.787 ( 0.000 7.635 -0.701) 7.667 5.070 ( -0.000 -4.979 -7.778) 9.235 5.566 ( -0.000 24.933 2.409) 25.049 6.641 ( -0.000 -17.981 -1.231) 18.023 6.944 ( 0.000 1.349 3.357) 3.618 7.048 ( -0.000 -2.515 -0.232) 2.525 11.494 ( -0.000 34.388 2.173) 34.457 12.665 ( -0.000 -29.885 5.647) 30.414 13.421 ( 0.000 0.355 11.002) 11.008 21.736 ( -0.000 7.429 0.428) 7.442 21.792 ( -0.000 3.974 4.872) 6.287 21.968 ( -0.000 -1.536 0.003) 1.536 22.971 ( -0.000 -5.169 8.767) 10.178 23.490 ( 0.000 15.386 12.023) 19.527 24.393 ( -0.000 -27.505 -11.093) 29.658 25.339 ( 0.000 -0.274 -7.029) 7.034 27.002 ( -0.000 6.027 -0.978) 6.106 27.044 ( 0.000 1.868 1.616) 2.469 36.404 ( -0.000 23.621 -1.820) 23.691 38.577 ( 0.000 -38.647 6.195) 39.141 40.602 ( -0.000 -2.218 15.019) 15.182 40.605 ( 0.000 2.340 -0.057) 2.341 42.694 ( -0.000 16.082 -14.498) 21.652 46.498 ( -0.000 -0.761 -0.902) 1.180 ======================= Grid point 310 (56/56) ======================= q-point: (-0.27 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.261 ( 2.436 -0.096 -0.000) 2.438 3.319 ( 1.520 0.240 -0.000) 1.539 3.374 ( 4.957 -2.550 -0.000) 5.575 3.407 ( -4.094 1.694 0.000) 4.431 3.718 ( 0.432 2.819 -0.000) 2.852 3.968 ( -0.635 -3.509 0.000) 3.566 4.923 ( -8.348 7.660 0.000) 11.329 4.953 ( 0.634 -6.469 0.000) 6.500 5.825 ( -0.520 12.942 -0.000) 12.953 6.444 ( -0.517 -11.282 0.000) 11.294 6.988 ( 4.983 -2.359 -0.000) 5.513 6.991 ( -0.421 2.320 -0.000) 2.358 11.913 ( -0.536 34.441 -0.000) 34.445 12.310 ( 1.259 -35.234 0.000) 35.257 13.427 ( 10.252 -0.127 -0.000) 10.253 21.716 ( 12.037 7.099 -0.000) 13.975 21.898 ( 0.725 -6.297 0.000) 6.339 21.974 ( -8.513 2.305 0.000) 8.820 22.938 ( 5.855 -3.082 -0.000) 6.617 23.829 ( -10.479 21.121 -0.000) 23.578 23.947 ( 13.058 -24.399 0.000) 27.673 25.334 ( -6.258 0.129 0.000) 6.259 27.045 ( 0.134 2.301 -0.000) 2.305 27.068 ( -0.991 -0.168 0.000) 1.005 36.636 ( -4.242 11.138 -0.000) 11.918 38.236 ( 6.367 -16.697 0.000) 17.870 40.547 ( 14.159 2.430 -0.000) 14.366 40.663 ( 0.278 -2.638 0.000) 2.652 42.818 ( -13.640 5.531 0.000) 14.719 46.490 ( -0.389 -0.112 0.000) 0.405 =================== 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 3/39930 10.0 2009.827 2009.827 2009.827 -0.000 -0.000 0.000 3/39930 20.0 462.683 462.683 462.683 -0.000 -0.000 0.000 3/39930 30.0 155.458 155.458 155.458 -0.000 -0.000 0.000 3/39930 40.0 81.368 81.368 81.368 -0.000 -0.000 0.000 3/39930 50.0 52.655 52.655 52.655 -0.000 -0.000 0.000 3/39930 60.0 38.424 38.424 38.424 -0.000 -0.000 0.000 3/39930 70.0 30.224 30.224 30.224 -0.000 -0.000 0.000 3/39930 80.0 24.967 24.967 24.967 -0.000 -0.000 0.000 3/39930 90.0 21.331 21.331 21.331 -0.000 -0.000 0.000 3/39930 100.0 18.673 18.673 18.673 -0.000 -0.000 0.000 3/39930 110.0 16.648 16.648 16.648 -0.000 -0.000 0.000 3/39930 120.0 15.054 15.054 15.054 -0.000 -0.000 0.000 3/39930 130.0 13.767 13.767 13.767 -0.000 -0.000 0.000 3/39930 140.0 12.702 12.702 12.702 -0.000 -0.000 0.000 3/39930 150.0 11.805 11.805 11.805 -0.000 -0.000 0.000 3/39930 160.0 11.037 11.037 11.037 -0.000 -0.000 0.000 3/39930 170.0 10.369 10.369 10.369 -0.000 -0.000 0.000 3/39930 180.0 9.782 9.782 9.782 -0.000 -0.000 0.000 3/39930 190.0 9.260 9.260 9.260 -0.000 -0.000 0.000 3/39930 200.0 8.791 8.791 8.791 -0.000 -0.000 0.000 3/39930 210.0 8.368 8.368 8.368 -0.000 -0.000 0.000 3/39930 220.0 7.983 7.983 7.983 -0.000 -0.000 0.000 3/39930 230.0 7.631 7.631 7.631 -0.000 -0.000 0.000 3/39930 240.0 7.307 7.307 7.307 -0.000 -0.000 0.000 3/39930 250.0 7.009 7.009 7.009 -0.000 -0.000 0.000 3/39930 260.0 6.732 6.732 6.732 -0.000 -0.000 0.000 3/39930 270.0 6.475 6.475 6.475 -0.000 -0.000 0.000 3/39930 280.0 6.235 6.235 6.235 -0.000 -0.000 0.000 3/39930 290.0 6.011 6.011 6.011 -0.000 -0.000 0.000 3/39930 300.0 5.801 5.801 5.801 -0.000 -0.000 0.000 3/39930 310.0 5.604 5.604 5.604 -0.000 -0.000 0.000 3/39930 320.0 5.420 5.420 5.420 -0.000 -0.000 0.000 3/39930 330.0 5.246 5.246 5.246 -0.000 -0.000 0.000 3/39930 340.0 5.081 5.081 5.081 -0.000 -0.000 0.000 3/39930 350.0 4.926 4.926 4.926 -0.000 -0.000 0.000 3/39930 360.0 4.780 4.780 4.780 -0.000 -0.000 0.000 3/39930 370.0 4.641 4.641 4.641 -0.000 -0.000 0.000 3/39930 380.0 4.510 4.510 4.510 -0.000 -0.000 0.000 3/39930 390.0 4.385 4.385 4.385 -0.000 -0.000 0.000 3/39930 400.0 4.267 4.267 4.267 -0.000 -0.000 0.000 3/39930 410.0 4.154 4.154 4.154 -0.000 -0.000 0.000 3/39930 420.0 4.047 4.047 4.047 -0.000 -0.000 0.000 3/39930 430.0 3.945 3.945 3.945 -0.000 -0.000 0.000 3/39930 440.0 3.848 3.848 3.848 -0.000 -0.000 0.000 3/39930 450.0 3.755 3.755 3.755 -0.000 -0.000 0.000 3/39930 460.0 3.667 3.667 3.667 -0.000 -0.000 0.000 3/39930 470.0 3.582 3.582 3.582 -0.000 -0.000 0.000 3/39930 480.0 3.501 3.501 3.501 -0.000 -0.000 0.000 3/39930 490.0 3.424 3.424 3.424 -0.000 -0.000 0.000 3/39930 500.0 3.349 3.349 3.349 -0.000 -0.000 0.000 3/39930 510.0 3.278 3.278 3.278 -0.000 -0.000 0.000 3/39930 520.0 3.210 3.210 3.210 -0.000 -0.000 0.000 3/39930 530.0 3.144 3.144 3.144 -0.000 -0.000 0.000 3/39930 540.0 3.081 3.081 3.081 -0.000 -0.000 0.000 3/39930 550.0 3.020 3.020 3.020 -0.000 -0.000 0.000 3/39930 560.0 2.962 2.962 2.962 -0.000 -0.000 0.000 3/39930 570.0 2.906 2.906 2.906 -0.000 -0.000 0.000 3/39930 580.0 2.852 2.852 2.852 -0.000 -0.000 0.000 3/39930 590.0 2.800 2.800 2.800 -0.000 -0.000 0.000 3/39930 600.0 2.749 2.749 2.749 -0.000 -0.000 0.000 3/39930 610.0 2.701 2.701 2.701 -0.000 -0.000 0.000 3/39930 620.0 2.654 2.654 2.654 -0.000 -0.000 0.000 3/39930 630.0 2.609 2.609 2.609 -0.000 -0.000 0.000 3/39930 640.0 2.565 2.565 2.565 -0.000 -0.000 0.000 3/39930 650.0 2.523 2.523 2.523 -0.000 -0.000 0.000 3/39930 660.0 2.482 2.482 2.482 -0.000 -0.000 0.000 3/39930 670.0 2.442 2.442 2.442 -0.000 -0.000 0.000 3/39930 680.0 2.404 2.404 2.404 -0.000 -0.000 0.000 3/39930 690.0 2.366 2.366 2.366 -0.000 -0.000 0.000 3/39930 700.0 2.330 2.330 2.330 -0.000 -0.000 0.000 3/39930 710.0 2.295 2.295 2.295 -0.000 -0.000 0.000 3/39930 720.0 2.261 2.261 2.261 -0.000 -0.000 0.000 3/39930 730.0 2.228 2.228 2.228 -0.000 -0.000 0.000 3/39930 740.0 2.196 2.196 2.196 -0.000 -0.000 0.000 3/39930 750.0 2.165 2.165 2.165 -0.000 -0.000 0.000 3/39930 760.0 2.135 2.135 2.135 -0.000 -0.000 0.000 3/39930 770.0 2.106 2.106 2.106 -0.000 -0.000 0.000 3/39930 780.0 2.077 2.077 2.077 -0.000 -0.000 0.000 3/39930 790.0 2.049 2.049 2.049 -0.000 -0.000 0.000 3/39930 800.0 2.022 2.022 2.022 -0.000 -0.000 0.000 3/39930 810.0 1.996 1.996 1.996 -0.000 -0.000 0.000 3/39930 820.0 1.970 1.970 1.970 -0.000 -0.000 0.000 3/39930 830.0 1.945 1.945 1.945 -0.000 -0.000 0.000 3/39930 840.0 1.921 1.921 1.921 -0.000 -0.000 0.000 3/39930 850.0 1.897 1.897 1.897 -0.000 -0.000 0.000 3/39930 860.0 1.874 1.874 1.874 -0.000 -0.000 0.000 3/39930 870.0 1.851 1.851 1.851 -0.000 -0.000 0.000 3/39930 880.0 1.829 1.829 1.829 -0.000 -0.000 0.000 3/39930 890.0 1.807 1.807 1.807 -0.000 -0.000 0.000 3/39930 900.0 1.786 1.786 1.786 -0.000 -0.000 0.000 3/39930 910.0 1.766 1.766 1.766 -0.000 -0.000 0.000 3/39930 920.0 1.746 1.746 1.746 -0.000 -0.000 0.000 3/39930 930.0 1.726 1.726 1.726 -0.000 -0.000 0.000 3/39930 940.0 1.707 1.707 1.707 -0.000 -0.000 0.000 3/39930 950.0 1.688 1.688 1.688 -0.000 -0.000 0.000 3/39930 960.0 1.670 1.670 1.670 -0.000 -0.000 0.000 3/39930 970.0 1.652 1.652 1.652 -0.000 -0.000 0.000 3/39930 980.0 1.634 1.634 1.634 -0.000 -0.000 0.000 3/39930 990.0 1.617 1.617 1.617 -0.000 -0.000 0.000 3/39930 1000.0 1.600 1.600 1.600 -0.000 -0.000 0.000 3/39930 Thermal conductivity related properties were written into "kappa-m111111.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:50:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|