----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:50:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 3.880241475000000 3.880241475000000 b 3.880241475000000 0.000000000000000 3.880241475000000 c 3.880241475000000 3.880241475000000 0.000000000000000 Atomic positions (fractional): *1 H 0.76980020000000 0.76980020000000 0.23019980000000 1.008 2 H 0.76980020000000 0.23019980000000 0.23019980000000 1.008 3 H 0.23019980000000 0.23019980000000 0.76980020000000 1.008 4 H 0.23019980000000 0.76980020000000 0.76980020000000 1.008 5 H 0.23019980000000 0.76980020000000 0.23019980000000 1.008 6 H 0.76980020000000 0.23019980000000 0.76980020000000 1.008 *7 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 *8 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 *9 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 10 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.760482949999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.760482949999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.760482949999999 Atomic positions (fractional): *1 H 0.00000000000000 0.00000000000000 0.76980020000000 1.008 > 1 2 H 0.23019980000000 0.00000000000000 0.00000000000000 1.008 > 2 3 H 0.50000000000000 0.00000000000000 0.73019980000000 1.008 > 3 4 H 0.76980020000000 0.00000000000000 0.00000000000000 1.008 > 4 5 H 0.50000000000000 0.73019980000000 0.00000000000000 1.008 > 5 6 H 0.50000000000000 0.26980020000000 0.00000000000000 1.008 > 6 7 H 0.00000000000000 0.50000000000000 0.26980020000000 1.008 > 1 8 H 0.23019980000000 0.50000000000000 0.50000000000000 1.008 > 2 9 H 0.50000000000000 0.50000000000000 0.23019980000000 1.008 > 3 10 H 0.76980020000000 0.50000000000000 0.50000000000000 1.008 > 4 11 H 0.50000000000000 0.23019980000000 0.50000000000000 1.008 > 5 12 H 0.50000000000000 0.76980020000000 0.50000000000000 1.008 > 6 13 H 0.50000000000000 0.00000000000000 0.26980020000000 1.008 > 1 14 H 0.73019980000000 0.00000000000000 0.50000000000000 1.008 > 2 15 H 0.00000000000000 0.00000000000000 0.23019980000000 1.008 > 3 16 H 0.26980020000000 0.00000000000000 0.50000000000000 1.008 > 4 17 H 0.00000000000000 0.73019980000000 0.50000000000000 1.008 > 5 18 H 0.00000000000000 0.26980020000000 0.50000000000000 1.008 > 6 19 H 0.50000000000000 0.50000000000000 0.76980020000000 1.008 > 1 20 H 0.73019980000000 0.50000000000000 0.00000000000000 1.008 > 2 21 H 0.00000000000000 0.50000000000000 0.73019980000000 1.008 > 3 22 H 0.26980020000000 0.50000000000000 0.00000000000000 1.008 > 4 23 H 0.00000000000000 0.23019980000000 0.00000000000000 1.008 > 5 24 H 0.00000000000000 0.76980020000000 0.00000000000000 1.008 > 6 *25 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 7 26 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 7 27 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 7 28 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 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 0.25000000000000 0.75000000000000 39.098 > 9 34 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 10 35 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 9 36 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 10 37 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 9 38 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 10 39 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 9 40 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 7.760482949999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.760482949999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.760482949999999 Atomic positions (fractional): *1 H 0.00000000000000 0.00000000000000 0.76980020000000 1.008 > 1 2 H 0.23019980000000 0.00000000000000 0.00000000000000 1.008 > 2 3 H 0.50000000000000 0.00000000000000 0.73019980000000 1.008 > 3 4 H 0.76980020000000 0.00000000000000 0.00000000000000 1.008 > 4 5 H 0.50000000000000 0.73019980000000 0.00000000000000 1.008 > 5 6 H 0.50000000000000 0.26980020000000 0.00000000000000 1.008 > 6 7 H 0.00000000000000 0.50000000000000 0.26980020000000 1.008 > 1 8 H 0.23019980000000 0.50000000000000 0.50000000000000 1.008 > 2 9 H 0.50000000000000 0.50000000000000 0.23019980000000 1.008 > 3 10 H 0.76980020000000 0.50000000000000 0.50000000000000 1.008 > 4 11 H 0.50000000000000 0.23019980000000 0.50000000000000 1.008 > 5 12 H 0.50000000000000 0.76980020000000 0.50000000000000 1.008 > 6 13 H 0.50000000000000 0.00000000000000 0.26980020000000 1.008 > 1 14 H 0.73019980000000 0.00000000000000 0.50000000000000 1.008 > 2 15 H 0.00000000000000 0.00000000000000 0.23019980000000 1.008 > 3 16 H 0.26980020000000 0.00000000000000 0.50000000000000 1.008 > 4 17 H 0.00000000000000 0.73019980000000 0.50000000000000 1.008 > 5 18 H 0.00000000000000 0.26980020000000 0.50000000000000 1.008 > 6 19 H 0.50000000000000 0.50000000000000 0.76980020000000 1.008 > 1 20 H 0.73019980000000 0.50000000000000 0.00000000000000 1.008 > 2 21 H 0.00000000000000 0.50000000000000 0.73019980000000 1.008 > 3 22 H 0.26980020000000 0.50000000000000 0.00000000000000 1.008 > 4 23 H 0.00000000000000 0.23019980000000 0.00000000000000 1.008 > 5 24 H 0.00000000000000 0.76980020000000 0.00000000000000 1.008 > 6 *25 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 7 26 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 7 27 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 7 28 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 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 0.25000000000000 0.75000000000000 39.098 > 9 34 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 10 35 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 9 36 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 10 37 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 9 38 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 10 39 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 9 40 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6600254 0.0000000 0.0000000 0.0000000 3.6600254 0.0000000 0.0000000 0.0000000 3.6600254 -------------------------- Born effective charges -------------------------- 1 H -0.7176512 0.0000000 0.0000000 0.0000000 -0.7176512 0.0000000 0.0000000 0.0000000 -1.2175051 2 H -1.2175051 0.0000000 0.0000000 0.0000000 -0.7176512 0.0000000 0.0000000 0.0000000 -0.7176512 3 H -0.7176512 0.0000000 0.0000000 0.0000000 -0.7176512 0.0000000 0.0000000 0.0000000 -1.2175051 4 H -1.2175051 0.0000000 0.0000000 0.0000000 -0.7176512 0.0000000 0.0000000 0.0000000 -0.7176512 5 H -0.7176512 0.0000000 0.0000000 0.0000000 -1.2175051 0.0000000 0.0000000 0.0000000 -0.7176512 6 H -0.7176512 0.0000000 0.0000000 0.0000000 -1.2175051 0.0000000 0.0000000 0.0000000 -0.7176512 7 Li 1.1978500 0.0000000 0.0000000 0.0000000 1.1978500 0.0000000 0.0000000 0.0000000 1.1978500 8 Al 2.1315582 0.0000000 0.0000000 0.0000000 2.1315582 0.0000000 0.0000000 0.0000000 2.1315582 9 K 0.9881034 0.0000000 0.0000000 0.0000000 0.9881034 0.0000000 0.0000000 0.0000000 0.9881034 10 K 0.9881034 0.0000000 0.0000000 0.0000000 0.9881034 0.0000000 0.0000000 0.0000000 0.9881034 ---------------------------------------------------------------------------- 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: 0.012 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.012 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) 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 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:50:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:50:06]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 3.880241475000000 3.880241475000000 b 3.880241475000000 0.000000000000000 3.880241475000000 c 3.880241475000000 3.880241475000000 0.000000000000000 Atomic positions (fractional): 1 H 0.76980020000000 0.76980020000000 0.23019980000000 1.008 2 H 0.76980020000000 0.23019980000000 0.23019980000000 1.008 3 H 0.23019980000000 0.23019980000000 0.76980020000000 1.008 4 H 0.23019980000000 0.76980020000000 0.76980020000000 1.008 5 H 0.23019980000000 0.76980020000000 0.23019980000000 1.008 6 H 0.76980020000000 0.23019980000000 0.76980020000000 1.008 7 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 8 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 9 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 10 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.760482949999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.760482949999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.760482949999999 Atomic positions (fractional): 1 H 0.00000000000000 0.00000000000000 0.76980020000000 1.008 > 1 2 H 0.23019980000000 0.00000000000000 0.00000000000000 1.008 > 2 3 H 0.50000000000000 0.00000000000000 0.73019980000000 1.008 > 3 4 H 0.76980020000000 0.00000000000000 0.00000000000000 1.008 > 4 5 H 0.50000000000000 0.73019980000000 0.00000000000000 1.008 > 5 6 H 0.50000000000000 0.26980020000000 0.00000000000000 1.008 > 6 7 H 0.00000000000000 0.50000000000000 0.26980020000000 1.008 > 1 8 H 0.23019980000000 0.50000000000000 0.50000000000000 1.008 > 2 9 H 0.50000000000000 0.50000000000000 0.23019980000000 1.008 > 3 10 H 0.76980020000000 0.50000000000000 0.50000000000000 1.008 > 4 11 H 0.50000000000000 0.23019980000000 0.50000000000000 1.008 > 5 12 H 0.50000000000000 0.76980020000000 0.50000000000000 1.008 > 6 13 H 0.50000000000000 0.00000000000000 0.26980020000000 1.008 > 1 14 H 0.73019980000000 0.00000000000000 0.50000000000000 1.008 > 2 15 H 0.00000000000000 0.00000000000000 0.23019980000000 1.008 > 3 16 H 0.26980020000000 0.00000000000000 0.50000000000000 1.008 > 4 17 H 0.00000000000000 0.73019980000000 0.50000000000000 1.008 > 5 18 H 0.00000000000000 0.26980020000000 0.50000000000000 1.008 > 6 19 H 0.50000000000000 0.50000000000000 0.76980020000000 1.008 > 1 20 H 0.73019980000000 0.50000000000000 0.00000000000000 1.008 > 2 21 H 0.00000000000000 0.50000000000000 0.73019980000000 1.008 > 3 22 H 0.26980020000000 0.50000000000000 0.00000000000000 1.008 > 4 23 H 0.00000000000000 0.23019980000000 0.00000000000000 1.008 > 5 24 H 0.00000000000000 0.76980020000000 0.00000000000000 1.008 > 6 25 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 25 26 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 25 27 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 25 28 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 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 0.25000000000000 0.75000000000000 39.098 > 33 34 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 34 35 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 33 36 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 34 37 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 33 38 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 34 39 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 33 40 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 34 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6600254 0.0000000 0.0000000 0.0000000 3.6600254 0.0000000 0.0000000 0.0000000 3.6600254 -------------------------- Born effective charges -------------------------- 1 H -0.7176512 0.0000000 0.0000000 0.0000000 -0.7176512 0.0000000 0.0000000 0.0000000 -1.2175051 2 H -1.2175051 0.0000000 0.0000000 0.0000000 -0.7176512 0.0000000 0.0000000 0.0000000 -0.7176512 3 H -0.7176512 0.0000000 0.0000000 0.0000000 -0.7176512 0.0000000 0.0000000 0.0000000 -1.2175051 4 H -1.2175051 0.0000000 0.0000000 0.0000000 -0.7176512 0.0000000 0.0000000 0.0000000 -0.7176512 5 H -0.7176512 0.0000000 0.0000000 0.0000000 -1.2175051 0.0000000 0.0000000 0.0000000 -0.7176512 6 H -0.7176512 0.0000000 0.0000000 0.0000000 -1.2175051 0.0000000 0.0000000 0.0000000 -0.7176512 7 Li 1.1978500 0.0000000 0.0000000 0.0000000 1.1978500 0.0000000 0.0000000 0.0000000 1.1978500 8 Al 2.1315582 0.0000000 0.0000000 0.0000000 2.1315582 0.0000000 0.0000000 0.0000000 2.1315582 9 K 0.9881034 0.0000000 0.0000000 0.0000000 0.9881034 0.0000000 0.0000000 0.0000000 0.9881034 10 K 0.9881034 0.0000000 0.0000000 0.0000000 0.9881034 0.0000000 0.0000000 0.0000000 0.9881034 ---------------------------------------------------------------------------- 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: -0.00000007 (zzz) -0.00000007 (zzz) -0.00000007 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:50:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:50:07]------------------------- 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 3.880241475000000 3.880241475000000 b 3.880241475000000 0.000000000000000 3.880241475000000 c 3.880241475000000 3.880241475000000 0.000000000000000 Atomic positions (fractional): 1 H 0.76980020000000 0.76980020000000 0.23019980000000 1.008 2 H 0.76980020000000 0.23019980000000 0.23019980000000 1.008 3 H 0.23019980000000 0.23019980000000 0.76980020000000 1.008 4 H 0.23019980000000 0.76980020000000 0.76980020000000 1.008 5 H 0.23019980000000 0.76980020000000 0.23019980000000 1.008 6 H 0.76980020000000 0.23019980000000 0.76980020000000 1.008 7 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 8 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 9 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 10 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.760482949999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.760482949999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.760482949999999 Atomic positions (fractional): 1 H 0.00000000000000 0.00000000000000 0.76980020000000 1.008 > 1 2 H 0.23019980000000 0.00000000000000 0.00000000000000 1.008 > 2 3 H 0.50000000000000 0.00000000000000 0.73019980000000 1.008 > 3 4 H 0.76980020000000 0.00000000000000 0.00000000000000 1.008 > 4 5 H 0.50000000000000 0.73019980000000 0.00000000000000 1.008 > 5 6 H 0.50000000000000 0.26980020000000 0.00000000000000 1.008 > 6 7 H 0.00000000000000 0.50000000000000 0.26980020000000 1.008 > 1 8 H 0.23019980000000 0.50000000000000 0.50000000000000 1.008 > 2 9 H 0.50000000000000 0.50000000000000 0.23019980000000 1.008 > 3 10 H 0.76980020000000 0.50000000000000 0.50000000000000 1.008 > 4 11 H 0.50000000000000 0.23019980000000 0.50000000000000 1.008 > 5 12 H 0.50000000000000 0.76980020000000 0.50000000000000 1.008 > 6 13 H 0.50000000000000 0.00000000000000 0.26980020000000 1.008 > 1 14 H 0.73019980000000 0.00000000000000 0.50000000000000 1.008 > 2 15 H 0.00000000000000 0.00000000000000 0.23019980000000 1.008 > 3 16 H 0.26980020000000 0.00000000000000 0.50000000000000 1.008 > 4 17 H 0.00000000000000 0.73019980000000 0.50000000000000 1.008 > 5 18 H 0.00000000000000 0.26980020000000 0.50000000000000 1.008 > 6 19 H 0.50000000000000 0.50000000000000 0.76980020000000 1.008 > 1 20 H 0.73019980000000 0.50000000000000 0.00000000000000 1.008 > 2 21 H 0.00000000000000 0.50000000000000 0.73019980000000 1.008 > 3 22 H 0.26980020000000 0.50000000000000 0.00000000000000 1.008 > 4 23 H 0.00000000000000 0.23019980000000 0.00000000000000 1.008 > 5 24 H 0.00000000000000 0.76980020000000 0.00000000000000 1.008 > 6 25 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 25 26 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 25 27 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 25 28 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 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 0.25000000000000 0.75000000000000 39.098 > 33 34 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 34 35 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 33 36 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 34 37 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 33 38 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 34 39 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 33 40 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 34 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.6600254 0.0000000 0.0000000 0.0000000 3.6600254 0.0000000 0.0000000 0.0000000 3.6600254 -------------------------- Born effective charges -------------------------- 1 H -0.7176512 0.0000000 0.0000000 0.0000000 -0.7176512 0.0000000 0.0000000 0.0000000 -1.2175051 2 H -1.2175051 0.0000000 0.0000000 0.0000000 -0.7176512 0.0000000 0.0000000 0.0000000 -0.7176512 3 H -0.7176512 0.0000000 0.0000000 0.0000000 -0.7176512 0.0000000 0.0000000 0.0000000 -1.2175051 4 H -1.2175051 0.0000000 0.0000000 0.0000000 -0.7176512 0.0000000 0.0000000 0.0000000 -0.7176512 5 H -0.7176512 0.0000000 0.0000000 0.0000000 -1.2175051 0.0000000 0.0000000 0.0000000 -0.7176512 6 H -0.7176512 0.0000000 0.0000000 0.0000000 -1.2175051 0.0000000 0.0000000 0.0000000 -0.7176512 7 Li 1.1978500 0.0000000 0.0000000 0.0000000 1.1978500 0.0000000 0.0000000 0.0000000 1.1978500 8 Al 2.1315582 0.0000000 0.0000000 0.0000000 2.1315582 0.0000000 0.0000000 0.0000000 2.1315582 9 K 0.9881034 0.0000000 0.0000000 0.0000000 0.9881034 0.0000000 0.0000000 0.0000000 0.9881034 10 K 0.9881034 0.0000000 0.0000000 0.0000000 0.9881034 0.0000000 0.0000000 0.0000000 0.9881034 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000007 (zzz) -0.00000007 (zzz) -0.00000007 (zzz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 0.85, Number of G-points: 307, Lambda: 0.17 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 1.46e-03 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 4.583 ( 0.000 0.000 0.000) 0.000 4.583 ( 0.000 0.000 0.000) 0.000 4.583 ( 0.000 0.000 0.000) 0.000 6.622 ( 0.000 0.000 0.000) 0.000 6.622 ( 0.000 0.000 0.000) 0.000 6.622 ( 0.000 0.000 0.000) 0.000 8.732 ( 0.000 0.000 0.000) 0.000 8.732 ( 0.000 0.000 0.000) 0.000 8.732 ( 0.000 0.000 0.000) 0.000 15.007 ( 0.000 0.000 0.000) 0.000 15.007 ( 0.000 0.000 0.000) 0.000 15.007 ( 0.000 0.000 0.000) 0.000 22.287 ( 0.000 0.000 0.000) 0.000 22.287 ( 0.000 0.000 0.000) 0.000 22.287 ( 0.000 0.000 0.000) 0.000 23.187 ( 0.000 0.000 0.000) 0.000 23.187 ( 0.000 0.000 0.000) 0.000 23.187 ( 0.000 0.000 0.000) 0.000 27.486 ( 0.000 0.000 0.000) 0.000 27.486 ( 0.000 0.000 0.000) 0.000 27.486 ( 0.000 0.000 0.000) 0.000 31.882 ( 0.000 0.000 0.000) 0.000 31.882 ( 0.000 0.000 0.000) 0.000 37.096 ( 0.000 0.000 0.000) 0.000 37.096 ( 0.000 0.000 0.000) 0.000 37.096 ( 0.000 0.000 0.000) 0.000 43.797 ( 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 1.46e-03 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| 0.787 ( -21.998 21.998 21.998) 38.102 0.787 ( -21.998 21.998 21.998) 38.102 1.355 ( -37.499 37.499 37.499) 64.949 4.534 ( 2.680 -2.680 -2.680) 4.643 4.559 ( 1.388 -1.388 -1.388) 2.404 4.559 ( 1.388 -1.388 -1.388) 2.404 6.608 ( 2.005 -2.005 -2.005) 3.473 6.652 ( -1.687 1.687 1.687) 2.922 6.652 ( -1.687 1.687 1.687) 2.922 8.673 ( 3.264 -3.264 -3.264) 5.654 8.673 ( 3.264 -3.264 -3.264) 5.654 9.961 ( 3.508 -3.508 -3.508) 6.075 15.142 ( -7.412 7.412 7.412) 12.837 15.142 ( -7.412 7.412 7.412) 12.837 15.159 ( -8.416 8.416 8.416) 14.577 22.339 ( -2.846 2.846 2.846) 4.929 22.339 ( -2.846 2.846 2.846) 4.929 23.178 ( 0.546 -0.546 -0.546) 0.945 23.237 ( -2.828 2.828 2.828) 4.899 23.237 ( -2.828 2.828 2.828) 4.899 27.468 ( 1.071 -1.071 -1.071) 1.855 27.468 ( 1.071 -1.071 -1.071) 1.855 27.498 ( -0.634 0.634 0.634) 1.098 28.344 ( -2.384 2.384 2.384) 4.129 31.951 ( -3.902 3.902 3.902) 6.759 31.951 ( -3.902 3.902 3.902) 6.759 37.042 ( 3.071 -3.071 -3.071) 5.320 37.042 ( 3.071 -3.071 -3.071) 5.320 40.167 ( -4.581 4.581 4.581) 7.934 43.780 ( 0.980 -0.980 -0.980) 1.697 ======================= 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 1.46e-03 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| 1.533 ( -20.291 20.291 20.291) 35.145 1.533 ( -20.291 20.291 20.291) 35.145 2.592 ( -32.164 32.164 32.164) 55.709 4.412 ( 3.914 -3.914 -3.914) 6.779 4.484 ( 2.936 -2.936 -2.936) 5.086 4.484 ( 2.936 -2.936 -2.936) 5.086 6.526 ( 2.137 -2.137 -2.137) 3.701 6.739 ( -3.274 3.274 3.274) 5.670 6.739 ( -3.274 3.274 3.274) 5.670 8.514 ( 5.613 -5.613 -5.613) 9.722 8.514 ( 5.613 -5.613 -5.613) 9.722 9.777 ( 6.965 -6.965 -6.965) 12.064 15.493 ( -11.921 11.921 11.921) 20.648 15.493 ( -11.921 11.921 11.921) 20.648 15.566 ( -14.115 14.115 14.115) 24.448 22.470 ( -4.273 4.273 4.273) 7.402 22.470 ( -4.273 4.273 4.273) 7.402 23.148 ( 1.138 -1.138 -1.138) 1.972 23.389 ( -5.878 5.878 5.878) 10.182 23.389 ( -5.878 5.878 5.878) 10.182 27.405 ( 2.571 -2.571 -2.571) 4.453 27.405 ( 2.571 -2.571 -2.571) 4.453 27.525 ( -0.849 0.849 0.849) 1.470 28.462 ( -4.165 4.165 4.165) 7.214 32.153 ( -7.522 7.522 7.522) 13.029 32.153 ( -7.522 7.522 7.522) 13.029 36.883 ( 5.870 -5.870 -5.870) 10.168 36.883 ( 5.870 -5.870 -5.870) 10.168 40.395 ( -8.109 8.109 8.109) 14.045 43.727 ( 2.054 -2.054 -2.054) 3.558 ======================= 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 1.46e-03 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| 2.203 ( -17.716 17.716 17.716) 30.684 2.203 ( -17.716 17.716 17.716) 30.684 3.545 ( -20.827 20.827 20.827) 36.073 4.291 ( 2.391 -2.391 -2.391) 4.141 4.351 ( 4.646 -4.646 -4.646) 8.047 4.351 ( 4.646 -4.646 -4.646) 8.047 6.512 ( -2.290 2.290 2.290) 3.966 6.879 ( -4.586 4.586 4.586) 7.943 6.879 ( -4.586 4.586 4.586) 7.943 8.292 ( 6.795 -6.795 -6.795) 11.769 8.292 ( 6.795 -6.795 -6.795) 11.769 9.475 ( 10.099 -10.099 -10.099) 17.492 15.931 ( -12.301 12.301 12.301) 21.306 15.931 ( -12.301 12.301 12.301) 21.306 16.099 ( -15.383 15.383 15.383) 26.645 22.618 ( -3.886 3.886 3.886) 6.730 22.618 ( -3.886 3.886 3.886) 6.730 23.099 ( 1.612 -1.612 -1.612) 2.792 23.643 ( -8.286 8.286 8.286) 14.352 23.643 ( -8.286 8.286 8.286) 14.352 27.286 ( 4.126 -4.126 -4.126) 7.147 27.286 ( 4.126 -4.126 -4.126) 7.147 27.553 ( -0.694 0.694 0.694) 1.203 28.622 ( -4.674 4.674 4.674) 8.096 32.465 ( -9.905 9.905 9.905) 17.156 32.465 ( -9.905 9.905 9.905) 17.156 36.640 ( 7.772 -7.772 -7.772) 13.461 36.640 ( 7.772 -7.772 -7.772) 13.461 40.713 ( -9.605 9.605 9.605) 16.637 43.637 ( 3.024 -3.024 -3.024) 5.238 ======================= 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 1.46e-03 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| 2.768 ( -14.190 14.190 14.190) 24.577 2.768 ( -14.190 14.190 14.190) 24.577 3.989 ( -5.121 5.121 5.121) 8.870 4.160 ( 6.093 -6.093 -6.093) 10.553 4.160 ( 6.093 -6.093 -6.093) 10.553 4.282 ( -1.451 1.451 1.451) 2.513 6.732 ( -9.966 9.966 9.966) 17.261 7.053 ( -5.145 5.145 5.145) 8.912 7.053 ( -5.145 5.145 5.145) 8.912 8.051 ( 6.656 -6.656 -6.656) 11.529 8.051 ( 6.656 -6.656 -6.656) 11.529 9.083 ( 11.756 -11.756 -11.756) 20.362 16.314 ( -8.982 8.982 8.982) 15.557 16.314 ( -8.982 8.982 8.982) 15.557 16.590 ( -11.843 11.843 11.843) 20.512 22.732 ( -2.519 2.519 2.519) 4.363 22.732 ( -2.519 2.519 2.519) 4.363 23.041 ( 1.555 -1.555 -1.555) 2.693 23.939 ( -7.927 7.927 7.927) 13.730 23.939 ( -7.927 7.927 7.927) 13.730 27.130 ( 4.421 -4.421 -4.421) 7.658 27.130 ( 4.421 -4.421 -4.421) 7.658 27.572 ( -0.413 0.413 0.413) 0.715 28.772 ( -3.628 3.628 3.628) 6.285 32.815 ( -9.308 9.308 9.308) 16.122 32.815 ( -9.308 9.308 9.308) 16.122 36.363 ( 7.465 -7.465 -7.465) 12.930 36.363 ( 7.465 -7.465 -7.465) 12.930 41.035 ( -8.180 8.180 8.180) 14.167 43.524 ( 3.162 -3.162 -3.162) 5.476 ======================= 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 1.46e-03 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| 3.165 ( -7.265 7.265 7.265) 12.583 3.165 ( -7.265 7.265 7.265) 12.583 3.954 ( 4.524 -4.524 -4.524) 7.836 3.954 ( 4.524 -4.524 -4.524) 7.836 4.078 ( -1.310 1.310 1.310) 2.270 4.298 ( 0.553 -0.553 -0.553) 0.958 7.093 ( -7.667 7.667 7.667) 13.279 7.211 ( -3.069 3.069 3.069) 5.316 7.211 ( -3.069 3.069 3.069) 5.316 7.857 ( 3.601 -3.601 -3.601) 6.238 7.857 ( 3.601 -3.601 -3.601) 6.238 8.719 ( 7.133 -7.133 -7.133) 12.355 16.534 ( -3.265 3.265 3.265) 5.656 16.534 ( -3.265 3.265 3.265) 5.656 16.885 ( -4.454 4.454 4.454) 7.714 22.791 ( -0.862 0.862 0.862) 1.493 22.791 ( -0.862 0.862 0.862) 1.493 23.000 ( 0.666 -0.666 -0.666) 1.153 24.150 ( -3.408 3.408 3.408) 5.902 24.150 ( -3.408 3.408 3.408) 5.902 27.007 ( 2.045 -2.045 -2.045) 3.543 27.007 ( 2.045 -2.045 -2.045) 3.543 27.582 ( -0.133 0.133 0.133) 0.230 28.862 ( -1.361 1.361 1.361) 2.358 33.064 ( -4.054 4.054 4.054) 7.022 33.064 ( -4.054 4.054 4.054) 7.022 36.161 ( 3.324 -3.324 -3.324) 5.757 36.161 ( 3.324 -3.324 -3.324) 5.757 41.247 ( -3.338 3.338 3.338) 5.782 43.437 ( 1.470 -1.470 -1.470) 2.545 ======================= 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 1.46e-03 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| 1.059 ( 0.000 -0.000 43.932) 43.932 1.059 ( 0.000 -0.000 43.932) 43.932 1.359 ( 0.000 -0.000 56.588) 56.588 4.533 ( -0.000 0.000 -4.239) 4.239 4.533 ( -0.000 0.000 -4.239) 4.239 4.534 ( -0.000 0.000 -4.146) 4.146 6.612 ( -0.000 0.000 -0.806) 0.806 6.612 ( -0.000 0.000 -0.806) 0.806 6.691 ( 0.000 -0.000 3.649) 3.649 8.688 ( -0.000 0.000 -3.497) 3.497 8.688 ( -0.000 0.000 -3.497) 3.497 9.841 ( -0.000 0.000 -15.232) 15.232 15.068 ( 0.000 -0.000 5.061) 5.061 15.257 ( 0.000 -0.000 20.617) 20.617 15.257 ( 0.000 -0.000 20.617) 20.617 22.376 ( 0.000 -0.000 7.436) 7.436 22.376 ( 0.000 -0.000 7.436) 7.436 23.215 ( 0.000 -0.000 2.475) 2.475 23.215 ( 0.000 -0.000 2.475) 2.475 23.250 ( 0.000 -0.000 5.228) 5.228 27.471 ( -0.000 0.000 -1.367) 1.367 27.471 ( -0.000 0.000 -1.367) 1.367 27.550 ( 0.000 -0.000 5.375) 5.375 28.260 ( -0.000 0.000 -3.228) 3.228 31.828 ( -0.000 0.000 -4.502) 4.502 32.169 ( 0.000 -0.000 23.972) 23.972 37.077 ( -0.000 0.000 -1.621) 1.621 37.077 ( -0.000 0.000 -1.621) 1.621 40.069 ( -0.000 0.000 -1.589) 1.589 43.775 ( -0.000 0.000 -1.950) 1.950 ======================= 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 1.46e-03 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| 1.514 ( -2.350 2.350 38.667) 38.809 1.653 ( -7.556 7.556 38.587) 40.039 2.372 ( -24.158 24.158 45.005) 56.504 4.413 ( 2.700 -2.700 -6.942) 7.923 4.458 ( 1.183 -1.183 -6.378) 6.593 4.508 ( -0.197 0.197 -4.170) 4.179 6.563 ( 2.567 -2.567 -1.539) 3.944 6.634 ( -2.785 2.785 -1.137) 4.099 6.773 ( -2.256 2.256 5.940) 6.743 8.549 ( 6.137 -6.137 -5.962) 10.530 8.598 ( 3.587 -3.587 -4.268) 6.629 9.670 ( -1.994 1.994 -20.106) 20.303 15.257 ( -9.705 9.705 6.688) 15.267 15.593 ( -3.967 3.967 26.907) 27.485 15.609 ( -5.364 5.364 27.059) 28.102 22.497 ( -1.388 1.388 9.493) 9.694 22.506 ( -1.694 1.694 11.381) 11.630 23.204 ( 2.723 -2.723 2.833) 4.781 23.282 ( -3.072 3.072 3.071) 5.320 23.394 ( -4.330 4.330 8.804) 10.724 27.361 ( 4.229 -4.229 -5.043) 7.823 27.428 ( 1.724 -1.724 -2.909) 3.796 27.643 ( 0.293 -0.293 8.143) 8.153 28.326 ( -7.349 7.349 -2.890) 10.788 31.855 ( -7.646 7.646 -5.776) 12.260 32.473 ( 2.535 -2.535 33.367) 33.559 36.945 ( 7.470 -7.470 -3.516) 11.134 37.004 ( 4.179 -4.179 -2.275) 6.332 40.195 ( -10.922 10.922 -1.883) 15.561 43.734 ( 1.039 -1.039 -2.988) 3.330 ======================= 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 1.46e-03 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| 2.054 ( -9.060 9.060 28.660) 31.394 2.269 ( -9.183 9.183 31.942) 34.481 3.363 ( -20.105 20.105 31.197) 42.210 4.267 ( 2.086 -2.086 -7.292) 7.866 4.327 ( 2.554 -2.554 -8.534) 9.266 4.445 ( 1.987 -1.987 -2.745) 3.928 6.508 ( 0.339 -0.339 0.695) 0.844 6.716 ( -5.432 5.432 -1.288) 7.790 6.922 ( -3.337 3.337 7.813) 9.128 8.298 ( 6.874 -6.874 -9.794) 13.800 8.432 ( 6.218 -6.218 -3.924) 9.629 9.435 ( 1.673 -1.673 -21.057) 21.189 15.640 ( -15.175 15.175 6.973) 22.565 16.025 ( -4.718 4.718 27.415) 28.215 16.096 ( -7.687 7.687 27.719) 29.775 22.642 ( -1.382 1.382 9.021) 9.230 22.701 ( -0.565 0.565 15.995) 16.015 23.162 ( 3.436 -3.436 2.584) 5.503 23.441 ( -8.137 8.137 2.045) 11.688 23.645 ( -6.191 6.191 12.234) 15.044 27.183 ( 2.513 -2.513 -11.581) 12.114 27.319 ( 3.480 -3.480 -5.237) 7.186 27.714 ( 2.652 -2.652 10.041) 10.718 28.494 ( -8.249 8.249 -0.803) 11.694 32.051 ( -14.469 14.469 -5.333) 21.146 32.825 ( 3.484 -3.484 37.885) 38.204 36.683 ( 9.057 -9.057 -6.860) 14.530 36.832 ( 7.922 -7.922 -2.698) 11.523 40.484 ( -14.348 14.348 -0.819) 20.308 43.656 ( 2.093 -2.093 -3.924) 4.915 ======================= 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 1.46e-03 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| 2.580 ( -10.982 10.982 20.322) 25.577 2.811 ( -8.225 8.225 24.809) 27.401 3.939 ( -6.630 6.630 10.431) 14.026 4.141 ( 3.805 -3.805 -9.943) 11.306 4.167 ( 0.473 -0.473 -4.740) 4.787 4.375 ( 2.577 -2.577 2.241) 4.278 6.629 ( -7.401 7.401 7.382) 12.808 6.855 ( -7.621 7.621 -1.171) 10.841 7.099 ( -3.399 3.399 8.103) 9.421 8.021 ( 5.402 -5.402 -11.736) 14.004 8.225 ( 7.842 -7.842 -2.876) 11.457 9.102 ( 5.639 -5.639 -20.462) 21.961 16.081 ( -14.760 14.760 6.217) 21.780 16.412 ( -2.435 2.435 22.681) 22.941 16.569 ( -6.629 6.629 22.427) 24.308 22.761 ( -0.544 0.544 7.064) 7.106 22.876 ( 3.306 -3.306 18.614) 19.192 23.108 ( 3.759 -3.759 2.858) 6.036 23.709 ( -12.210 12.210 1.858) 17.368 23.939 ( -5.931 5.931 11.865) 14.530 26.976 ( 0.329 -0.329 -17.687) 17.693 27.156 ( 3.981 -3.981 -6.520) 8.615 27.757 ( 4.226 -4.226 11.136) 12.638 28.670 ( -6.854 6.854 -0.161) 9.695 32.389 ( -18.199 18.199 -3.701) 26.002 33.161 ( 5.421 -5.421 35.271) 36.095 36.393 ( 7.921 -7.921 -6.919) 13.166 36.582 ( 10.269 -10.269 -2.689) 14.769 40.813 ( -14.170 14.170 -1.598) 20.103 43.550 ( 2.682 -2.682 -4.145) 5.618 ======================= 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 1.46e-03 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| 3.025 ( -9.630 9.630 13.352) 19.073 3.196 ( -3.917 3.917 13.224) 14.338 3.948 ( 2.908 -2.908 -6.414) 7.620 3.999 ( 1.811 -1.811 -5.457) 6.028 4.108 ( 1.611 -1.611 2.304) 3.240 4.366 ( 2.654 -2.654 3.320) 5.011 6.974 ( -10.584 10.584 9.237) 17.588 7.037 ( -8.525 8.525 -0.778) 12.082 7.229 ( -1.060 1.060 2.134) 2.608 7.817 ( 1.193 -1.193 -6.574) 6.787 8.009 ( 8.000 -8.000 -1.586) 11.424 8.731 ( 5.699 -5.699 -16.606) 18.459 16.434 ( -9.084 9.084 4.895) 13.747 16.641 ( 1.884 -1.884 14.537) 14.779 16.890 ( -2.454 2.454 12.718) 13.183 22.829 ( 0.597 -0.597 4.586) 4.663 22.978 ( 6.466 -6.466 18.419) 20.564 23.062 ( 3.419 -3.419 4.098) 6.339 24.009 ( -10.005 10.005 2.368) 14.347 24.151 ( -2.524 2.524 5.441) 6.508 26.775 ( -3.628 3.628 -21.727) 22.325 27.013 ( 2.019 -2.019 -4.318) 5.177 27.781 ( 5.281 -5.281 12.087) 14.208 28.795 ( -4.314 4.314 -1.513) 6.286 32.774 ( -16.348 16.348 -1.972) 23.204 33.340 ( 9.476 -9.476 22.689) 26.351 36.203 ( 4.040 -4.040 0.505) 5.735 36.316 ( 9.337 -9.337 -1.998) 13.355 41.072 ( -10.581 10.581 -5.318) 15.881 43.451 ( 1.846 -1.846 -2.793) 3.822 ======================= 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 1.46e-03 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| 3.197 ( 6.383 -6.383 -7.577) 11.785 3.286 ( -0.391 0.391 6.057) 6.082 3.870 ( 0.728 -0.728 -4.086) 4.214 3.960 ( -3.319 3.319 7.158) 8.559 4.113 ( 1.531 -1.531 1.404) 2.581 4.347 ( 1.463 -1.463 4.098) 4.591 7.142 ( 2.229 -2.229 -4.181) 5.236 7.158 ( 2.350 -2.350 -9.003) 9.597 7.205 ( -5.152 5.152 -0.303) 7.292 7.845 ( 3.907 -3.907 -0.293) 5.533 7.856 ( -4.100 4.100 5.171) 7.769 8.583 ( -5.690 5.690 -3.450) 8.755 16.595 ( -0.282 0.282 3.086) 3.111 16.654 ( 6.970 -6.970 5.289) 11.186 16.960 ( 3.867 -3.867 1.824) 5.765 22.841 ( 1.886 -1.886 2.396) 3.585 23.007 ( 8.727 -8.727 16.991) 21.001 23.050 ( 2.449 -2.449 5.600) 6.585 24.154 ( 2.704 -2.704 -4.793) 6.131 24.171 ( -1.601 1.601 0.144) 2.269 26.676 ( -10.223 10.223 -21.430) 25.851 26.986 ( -1.630 1.630 0.651) 2.395 27.795 ( 6.064 -6.064 13.036) 15.604 28.829 ( -1.361 1.361 -4.118) 4.546 33.049 ( -7.313 7.313 -0.853) 10.378 33.226 ( 13.492 -13.492 4.810) 19.677 36.144 ( 3.091 -3.091 -0.621) 4.415 36.239 ( -0.481 0.481 12.116) 12.136 41.154 ( -4.113 4.113 -10.779) 12.248 43.418 ( -0.739 0.739 -0.100) 1.050 ======================= 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 1.46e-03 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| 2.831 ( 12.056 -12.056 -14.823) 22.592 3.127 ( 14.944 -14.944 0.445) 21.139 3.940 ( -7.506 7.506 -2.202) 10.840 4.064 ( 3.024 -3.024 -0.432) 4.298 4.161 ( -4.531 4.531 8.546) 10.681 4.367 ( 2.473 -2.473 4.419) 5.636 6.856 ( 10.620 -10.620 -10.521) 18.337 6.966 ( 2.352 -2.352 -11.983) 12.437 7.213 ( 4.249 -4.249 0.035) 6.010 7.875 ( -6.104 6.104 0.803) 8.669 8.061 ( -5.538 5.538 8.666) 11.681 8.860 ( -14.271 14.271 4.207) 20.617 16.448 ( 11.552 -11.552 -2.685) 16.556 16.511 ( 9.001 -9.001 0.073) 12.730 16.763 ( 10.399 -10.399 -5.631) 15.748 22.797 ( 3.516 -3.516 0.919) 5.057 22.967 ( 10.577 -10.577 14.730) 20.993 23.077 ( 1.276 -1.276 6.233) 6.489 23.939 ( 6.124 -6.124 -12.189) 14.953 24.079 ( 6.525 -6.525 -4.685) 10.349 26.757 ( -15.195 15.195 -16.683) 27.204 27.086 ( -4.092 4.092 3.695) 6.866 27.801 ( 6.782 -6.782 13.689) 16.715 28.765 ( 1.203 -1.203 -6.857) 7.065 32.874 ( 14.155 -14.155 -6.830) 21.151 33.066 ( 5.223 -5.223 -0.096) 7.387 36.180 ( -5.900 5.900 0.718) 8.375 36.465 ( -2.614 2.614 17.964) 18.340 41.020 ( 2.279 -2.279 -14.527) 14.880 43.478 ( -3.148 3.148 1.794) 4.800 ======================= 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 1.46e-03 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| 2.320 ( 16.004 -16.004 -15.547) 27.458 2.690 ( 22.029 -22.029 0.529) 31.159 3.817 ( 16.099 -16.099 -8.641) 24.352 4.110 ( -8.250 8.250 -3.100) 12.072 4.344 ( -3.770 3.770 5.650) 7.769 4.362 ( 0.525 -0.525 4.551) 4.611 6.566 ( 5.302 -5.302 -3.369) 8.220 6.790 ( 1.253 -1.253 -10.574) 10.722 7.063 ( 7.626 -7.626 0.290) 10.788 8.089 ( -9.942 9.942 1.285) 14.118 8.294 ( -5.551 5.551 8.401) 11.498 9.248 ( -14.353 14.353 2.692) 20.476 16.077 ( 14.428 -14.428 -7.157) 21.623 16.187 ( 15.420 -15.420 -5.130) 22.403 16.382 ( 15.803 -15.803 -5.479) 23.010 22.697 ( 5.218 -5.218 -0.397) 7.390 22.856 ( 11.758 -11.758 10.901) 19.884 23.128 ( 0.651 -0.651 5.977) 6.047 23.634 ( 6.136 -6.136 -13.338) 15.913 23.811 ( 9.215 -9.215 -6.913) 14.753 26.957 ( -14.850 14.850 -11.064) 23.738 27.233 ( -4.387 4.387 3.305) 7.030 27.793 ( 7.447 -7.447 13.009) 16.738 28.625 ( 2.666 -2.666 -8.357) 9.168 32.463 ( 11.714 -11.714 -9.571) 19.132 32.840 ( 13.286 -13.286 0.702) 18.803 36.400 ( -10.895 10.895 1.155) 15.451 36.737 ( -2.718 2.718 16.494) 16.935 40.745 ( 5.978 -5.978 -14.256) 16.574 43.586 ( -3.762 3.762 1.899) 5.649 ======================= 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 1.46e-03 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| 1.733 ( 19.874 -19.874 -12.103) 30.601 2.129 ( 26.796 -26.796 1.882) 37.941 3.089 ( 32.366 -32.366 -14.125) 47.903 4.274 ( -7.765 7.765 -1.129) 11.040 4.440 ( -2.505 2.505 2.726) 4.469 4.469 ( -2.807 2.807 2.597) 4.744 6.525 ( -0.506 0.506 3.167) 3.247 6.665 ( 0.189 -0.189 -7.638) 7.643 6.891 ( 7.069 -7.069 0.267) 10.001 8.337 ( -9.596 9.596 1.074) 13.613 8.504 ( -4.899 4.899 5.866) 9.078 9.574 ( -11.984 11.984 0.068) 16.948 15.646 ( 14.571 -14.571 -6.412) 21.581 15.729 ( 16.475 -16.475 -6.210) 24.113 15.921 ( 19.035 -19.035 -2.454) 27.031 22.551 ( 6.045 -6.045 -1.260) 8.642 22.677 ( 11.206 -11.206 5.059) 16.636 23.179 ( 0.710 -0.710 5.065) 5.164 23.376 ( 4.019 -4.019 -9.425) 11.006 23.535 ( 8.157 -8.157 -4.181) 12.271 27.167 ( -11.147 11.147 -5.695) 16.762 27.355 ( -3.483 3.483 1.479) 5.143 27.748 ( 7.571 -7.571 8.908) 13.929 28.467 ( 2.853 -2.853 -6.614) 7.747 32.136 ( 7.818 -7.818 -6.183) 12.669 32.509 ( 14.944 -14.944 0.972) 21.157 36.674 ( -10.827 10.827 0.767) 15.330 36.954 ( -2.100 2.100 10.128) 10.555 40.445 ( 6.885 -6.885 -9.523) 13.620 43.685 ( -3.086 3.086 1.043) 4.487 ======================= 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 1.46e-03 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| 1.142 ( 23.129 -23.129 0.000) 32.710 1.480 ( 29.911 -29.911 0.000) 42.300 2.098 ( 41.568 -41.568 0.000) 58.787 4.434 ( -6.084 6.084 0.000) 8.605 4.517 ( -2.502 2.502 0.000) 3.538 4.538 ( -1.886 1.886 0.000) 2.667 6.597 ( -1.713 1.713 0.000) 2.422 6.607 ( -0.433 0.433 0.000) 0.613 6.747 ( 5.192 -5.192 0.000) 7.343 8.547 ( -7.432 7.432 0.000) 10.511 8.644 ( -3.637 3.637 0.000) 5.143 9.814 ( -8.606 8.606 0.000) 12.170 15.292 ( 11.512 -11.512 0.000) 16.281 15.333 ( 13.135 -13.135 0.000) 18.576 15.468 ( 17.407 -17.407 0.000) 24.617 22.408 ( 4.968 -4.968 0.000) 7.025 22.473 ( 8.043 -8.043 0.000) 11.375 23.202 ( 0.713 -0.713 0.000) 1.009 23.239 ( 2.158 -2.158 0.000) 3.051 23.343 ( 6.167 -6.167 0.000) 8.721 27.342 ( -6.682 6.682 0.000) 9.449 27.431 ( -2.327 2.327 0.000) 3.292 27.639 ( 6.156 -6.156 0.000) 8.706 28.362 ( 2.364 -2.364 0.000) 3.343 31.961 ( 4.050 -4.050 0.000) 5.727 32.191 ( 12.242 -12.242 0.000) 17.312 36.903 ( -8.040 8.040 0.000) 11.370 37.059 ( -1.509 1.509 0.000) 2.133 40.233 ( 5.814 -5.814 0.000) 8.222 43.751 ( -2.016 2.016 0.000) 2.851 ======================= 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 1.46e-03 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| 2.030 ( 0.000 -0.000 38.392) 38.392 2.030 ( 0.000 -0.000 38.392) 38.392 2.621 ( 0.000 -0.000 50.606) 50.606 4.388 ( -0.000 0.000 -8.016) 8.016 4.388 ( -0.000 0.000 -8.016) 8.016 4.397 ( -0.000 0.000 -7.284) 7.284 6.585 ( -0.000 0.000 -1.506) 1.506 6.585 ( -0.000 0.000 -1.506) 1.506 6.799 ( 0.000 -0.000 5.071) 5.071 8.584 ( -0.000 0.000 -5.013) 5.013 8.584 ( -0.000 0.000 -5.013) 5.013 9.335 ( -0.000 0.000 -27.082) 27.082 15.231 ( 0.000 -0.000 8.424) 8.424 15.909 ( 0.000 -0.000 33.217) 33.217 15.909 ( 0.000 -0.000 33.217) 33.217 22.609 ( 0.000 -0.000 11.352) 11.352 22.609 ( 0.000 -0.000 11.352) 11.352 23.322 ( 0.000 -0.000 7.424) 7.424 23.322 ( 0.000 -0.000 7.424) 7.424 23.419 ( 0.000 -0.000 8.720) 8.720 27.409 ( -0.000 0.000 -4.347) 4.347 27.409 ( -0.000 0.000 -4.347) 4.347 27.725 ( 0.000 -0.000 9.159) 9.159 28.169 ( -0.000 0.000 -4.243) 4.243 31.682 ( -0.000 0.000 -7.611) 7.611 32.965 ( 0.000 -0.000 42.862) 42.862 37.024 ( -0.000 0.000 -2.762) 2.762 37.024 ( -0.000 0.000 -2.762) 2.762 39.990 ( -0.000 0.000 -5.752) 5.752 43.706 ( -0.000 0.000 -3.864) 3.864 ======================= 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 1.46e-03 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| 2.397 ( 2.920 -2.920 35.040) 35.282 2.504 ( -3.880 3.880 33.085) 33.537 3.372 ( -13.138 13.138 39.147) 43.332 4.228 ( 2.423 -2.423 -8.353) 9.029 4.269 ( 1.438 -1.438 -9.435) 9.652 4.370 ( -2.700 2.700 -7.274) 8.215 6.535 ( 1.729 -1.729 -0.797) 2.572 6.600 ( -2.891 2.891 -1.702) 4.428 6.910 ( -3.860 3.860 5.288) 7.601 8.387 ( 9.092 -9.092 -8.175) 15.237 8.490 ( 3.015 -3.015 -4.654) 6.312 9.091 ( -5.384 5.384 -27.456) 28.493 15.442 ( -8.915 8.915 8.660) 15.295 16.325 ( -1.054 1.054 33.743) 33.776 16.344 ( -2.644 2.644 33.784) 33.991 22.740 ( -0.272 0.272 9.818) 9.825 22.814 ( -5.602 5.602 12.903) 15.141 23.332 ( 5.474 -5.474 8.834) 11.746 23.417 ( 0.793 -0.793 9.944) 10.007 23.640 ( -6.360 6.360 12.020) 15.012 27.211 ( 8.538 -8.538 -8.183) 14.586 27.318 ( 2.213 -2.213 -6.749) 7.439 27.855 ( -0.184 0.184 9.635) 9.638 28.247 ( -9.323 9.323 -3.439) 13.626 31.694 ( -8.853 8.853 -7.621) 14.657 33.449 ( 4.775 -4.775 48.565) 49.032 36.862 ( 9.607 -9.607 -3.599) 14.055 36.941 ( 4.160 -4.160 -3.021) 6.613 40.077 ( -13.423 13.423 -8.665) 20.867 43.644 ( 1.085 -1.085 -4.537) 4.789 ======================= 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 1.46e-03 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| 2.744 ( -0.607 0.607 28.403) 28.416 2.957 ( -4.817 4.817 25.648) 26.537 3.934 ( -4.516 4.516 11.425) 13.089 4.103 ( 2.803 -2.803 -9.853) 10.620 4.133 ( -0.657 0.657 -0.308) 0.979 4.373 ( -3.016 3.016 -1.229) 4.439 6.563 ( -3.970 3.970 4.026) 6.908 6.681 ( -5.694 5.694 -1.638) 8.218 7.080 ( -4.915 4.915 5.170) 8.663 8.045 ( 8.546 -8.546 -12.265) 17.220 8.343 ( 5.302 -5.302 -3.529) 8.287 8.880 ( -1.566 1.566 -23.834) 23.937 15.814 ( -13.859 13.859 7.468) 20.974 16.705 ( 0.827 -0.827 28.980) 29.003 16.777 ( -2.072 2.072 28.780) 28.928 22.841 ( -0.006 0.006 6.556) 6.556 23.156 ( -6.438 6.438 19.435) 21.462 23.301 ( 6.355 -6.355 9.938) 13.399 23.521 ( -1.454 1.454 7.542) 7.817 23.941 ( -6.020 6.020 12.533) 15.151 26.874 ( 8.034 -8.034 -15.130) 18.921 27.157 ( 3.401 -3.401 -8.451) 9.723 27.946 ( 1.663 -1.663 9.343) 9.634 28.454 ( -10.013 10.013 -2.177) 14.327 31.916 ( -16.514 16.514 -5.956) 24.102 33.846 ( 10.308 -10.308 47.242) 49.440 36.560 ( 10.945 -10.945 -3.491) 15.868 36.764 ( 7.785 -7.785 -2.965) 11.402 40.350 ( -18.337 18.337 -10.814) 28.097 43.553 ( 1.938 -1.938 -4.572) 5.331 ======================= 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 1.46e-03 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| 3.075 ( -2.921 2.921 20.493) 20.905 3.287 ( -1.977 1.977 13.677) 13.960 3.938 ( 2.132 -2.132 -5.336) 6.129 3.961 ( 0.103 -0.103 -4.165) 4.168 4.160 ( 0.388 -0.388 1.093) 1.223 4.442 ( 0.827 -0.827 2.867) 3.096 6.826 ( -8.053 8.053 -1.274) 11.460 6.828 ( -10.619 10.619 8.796) 17.404 7.216 ( -1.811 1.811 0.881) 2.708 7.764 ( 2.471 -2.471 -9.513) 10.135 8.165 ( 6.861 -6.861 -2.163) 9.942 8.608 ( 2.383 -2.383 -19.446) 19.735 16.221 ( -13.478 13.478 5.525) 19.845 16.936 ( 4.794 -4.794 20.777) 21.855 17.076 ( 1.416 -1.416 19.669) 19.771 22.893 ( 0.528 -0.528 3.388) 3.469 23.274 ( 6.564 -6.564 11.512) 14.788 23.456 ( 8.007 -8.007 29.760) 31.841 23.738 ( -14.173 14.173 0.963) 20.067 24.163 ( -2.322 2.322 6.523) 7.303 26.500 ( 4.231 -4.231 -23.059) 23.822 26.996 ( 1.901 -1.901 -6.679) 7.200 28.007 ( 2.641 -2.641 9.956) 10.634 28.631 ( -7.202 7.202 -3.007) 10.619 32.300 ( -20.251 20.251 -3.711) 28.878 34.004 ( 18.021 -18.021 33.604) 42.175 36.350 ( 5.787 -5.787 4.163) 9.182 36.520 ( 9.829 -9.829 -2.461) 14.117 40.635 ( -17.143 17.143 -13.237) 27.623 43.458 ( 1.854 -1.854 -3.431) 4.318 ======================= 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 1.46e-03 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| 3.280 ( 6.547 -6.547 -4.541) 10.313 3.341 ( -2.610 2.610 12.498) 13.032 3.871 ( 2.887 -2.887 -4.642) 6.183 3.965 ( -3.178 3.178 6.660) 8.035 4.177 ( 1.017 -1.017 3.042) 3.365 4.413 ( 1.248 -1.248 0.738) 1.912 7.019 ( -9.034 9.034 -0.720) 12.796 7.103 ( -1.330 1.330 -2.726) 3.311 7.131 ( 1.487 -1.487 -4.237) 4.731 7.774 ( -6.039 6.039 0.871) 8.585 7.980 ( 7.089 -7.089 -0.931) 10.069 8.403 ( -2.457 2.457 -9.607) 10.216 16.537 ( -8.182 8.182 3.680) 12.142 16.956 ( 9.626 -9.626 11.496) 17.818 17.150 ( 6.785 -6.785 8.978) 13.141 22.900 ( 1.146 -1.146 1.536) 2.233 23.264 ( 6.293 -6.293 12.559) 15.392 23.533 ( 12.077 -12.077 26.198) 31.273 24.078 ( -8.440 8.440 5.167) 13.007 24.168 ( 3.172 -3.172 -4.115) 6.087 26.186 ( -4.707 4.707 -28.082) 28.860 26.942 ( -1.678 1.678 -1.647) 2.888 28.058 ( 3.617 -3.617 11.314) 12.416 28.710 ( -3.745 3.745 -5.524) 7.653 32.727 ( -17.779 17.779 -1.870) 25.213 33.778 ( 23.636 -23.636 13.344) 35.991 36.274 ( 8.435 -8.435 -1.470) 12.019 36.405 ( 0.323 -0.323 15.646) 15.653 40.811 ( -11.790 11.790 -15.547) 22.797 43.403 ( 0.170 -0.170 -1.276) 1.298 ======================= 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 1.46e-03 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 ( 11.590 -11.590 -8.765) 18.587 3.417 ( 6.745 -6.745 4.423) 10.515 3.793 ( -1.969 1.969 -2.109) 3.493 4.143 ( 3.278 -3.278 1.056) 4.754 4.146 ( -4.404 4.404 6.680) 9.133 4.451 ( -0.587 0.587 3.963) 4.049 6.895 ( 4.314 -4.314 -10.277) 11.951 6.998 ( 8.951 -8.951 -6.685) 14.315 7.198 ( -5.500 5.500 -0.249) 7.782 7.842 ( 3.023 -3.023 -0.016) 4.275 7.977 ( -7.962 7.962 3.834) 11.895 8.557 ( -13.145 13.145 0.432) 18.595 16.667 ( 0.639 -0.639 2.756) 2.901 16.762 ( 14.054 -14.054 3.558) 20.191 16.975 ( 12.046 -12.046 -0.274) 17.037 22.877 ( 2.102 -2.102 0.774) 3.071 23.272 ( 5.687 -5.687 12.739) 15.066 23.516 ( 14.715 -14.715 23.953) 31.731 23.944 ( 6.714 -6.714 -12.431) 15.643 24.151 ( 4.119 -4.119 -2.401) 6.300 26.142 ( -16.972 16.972 -21.750) 32.390 27.021 ( -4.298 4.298 1.777) 6.333 28.100 ( 4.883 -4.883 12.466) 14.251 28.679 ( -0.704 0.704 -8.315) 8.374 33.028 ( -8.103 8.103 -0.759) 11.484 33.290 ( 23.512 -23.512 1.084) 33.268 36.133 ( 1.930 -1.930 -0.308) 2.747 36.633 ( -1.620 1.620 17.933) 18.079 40.818 ( -4.454 4.454 -15.157) 16.414 43.425 ( -2.353 2.353 0.465) 3.360 ======================= 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 1.46e-03 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| 2.564 ( 15.295 -15.295 -6.529) 22.594 3.161 ( 16.295 -16.295 1.447) 23.090 3.896 ( -6.963 6.963 -1.112) 9.910 4.045 ( 7.034 -7.034 -0.839) 9.983 4.305 ( -4.039 4.039 3.257) 6.575 4.456 ( 3.328 -3.328 2.361) 5.265 6.680 ( 6.728 -6.728 -3.322) 10.078 6.732 ( 4.515 -4.515 -6.729) 9.276 7.213 ( 3.972 -3.972 -0.008) 5.617 7.890 ( -6.732 6.732 0.360) 9.528 8.208 ( -7.763 7.763 3.391) 11.490 8.913 ( -15.305 15.305 0.762) 21.658 16.407 ( 16.903 -16.903 -0.825) 23.919 16.539 ( 14.715 -14.715 2.123) 20.918 16.640 ( 11.213 -11.213 -4.341) 16.441 22.814 ( 3.998 -3.998 0.371) 5.666 23.294 ( 4.881 -4.881 11.790) 13.662 23.379 ( 18.043 -18.043 16.482) 30.377 23.619 ( 6.431 -6.431 -14.161) 16.830 23.914 ( 7.447 -7.447 -8.813) 13.733 26.418 ( -20.213 20.213 -9.274) 30.053 27.155 ( -4.852 4.852 1.680) 7.065 28.105 ( 6.707 -6.707 10.395) 14.072 28.569 ( 1.092 -1.092 -8.162) 8.307 32.766 ( 19.571 -19.571 -2.306) 27.774 33.063 ( 4.550 -4.550 -0.115) 6.435 36.192 ( -6.665 6.665 0.288) 9.430 36.854 ( -1.990 1.990 11.288) 11.633 40.692 ( 1.907 -1.907 -9.820) 10.184 43.510 ( -3.885 3.885 0.743) 5.545 ======================= 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 1.46e-03 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| 2.124 ( 18.492 -18.492 0.000) 26.151 2.719 ( 22.064 -22.064 0.000) 31.203 3.687 ( 22.888 -22.888 0.000) 32.368 4.072 ( -8.379 8.379 0.000) 11.850 4.411 ( -3.447 3.447 0.000) 4.875 4.421 ( -0.022 0.022 0.000) 0.032 6.571 ( 2.248 -2.248 0.000) 3.179 6.616 ( 1.272 -1.272 0.000) 1.800 7.067 ( 7.485 -7.485 0.000) 10.586 8.105 ( -10.289 10.289 0.000) 14.551 8.402 ( -6.649 6.649 0.000) 9.403 9.265 ( -14.175 14.175 0.000) 20.046 15.991 ( 17.218 -17.218 0.000) 24.350 16.118 ( 18.848 -18.848 0.000) 26.656 16.322 ( 15.587 -15.587 0.000) 22.044 22.695 ( 6.127 -6.127 0.000) 8.666 23.052 ( 16.756 -16.756 0.000) 23.697 23.287 ( 3.768 -3.768 0.000) 5.329 23.383 ( 3.915 -3.915 0.000) 5.536 23.687 ( 7.458 -7.458 0.000) 10.547 26.804 ( -16.532 16.532 0.000) 23.380 27.273 ( -4.287 4.287 0.000) 6.062 27.996 ( 8.131 -8.131 0.000) 11.499 28.478 ( 2.008 -2.008 0.000) 2.840 32.356 ( 13.763 -13.763 0.000) 19.464 32.848 ( 12.741 -12.741 0.000) 18.019 36.414 ( -11.126 11.126 0.000) 15.735 36.970 ( -2.062 2.062 0.000) 2.917 40.537 ( 5.706 -5.706 0.000) 8.069 43.609 ( -3.908 3.908 0.000) 5.526 ======================= 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 1.46e-03 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| 2.832 ( 0.000 -0.000 29.590) 29.590 2.832 ( 0.000 -0.000 29.590) 29.590 3.704 ( 0.000 -0.000 41.331) 41.331 4.172 ( -0.000 0.000 -9.891) 9.891 4.172 ( -0.000 0.000 -9.891) 9.891 4.208 ( -0.000 0.000 -8.416) 8.416 6.544 ( -0.000 0.000 -1.917) 1.917 6.544 ( -0.000 0.000 -1.917) 1.917 6.905 ( 0.000 -0.000 3.560) 3.560 8.470 ( -0.000 0.000 -4.464) 4.464 8.470 ( -0.000 0.000 -4.464) 4.464 8.626 ( -0.000 0.000 -32.051) 32.051 15.441 ( 0.000 -0.000 9.042) 9.042 16.723 ( 0.000 -0.000 34.357) 34.357 16.723 ( 0.000 -0.000 34.357) 34.357 22.839 ( 0.000 -0.000 7.116) 7.116 22.839 ( 0.000 -0.000 7.116) 7.116 23.612 ( 0.000 -0.000 17.925) 17.925 23.612 ( 0.000 -0.000 17.925) 17.925 23.637 ( 0.000 -0.000 9.384) 9.384 27.253 ( -0.000 0.000 -9.171) 9.171 27.253 ( -0.000 0.000 -9.171) 9.171 27.957 ( 0.000 -0.000 10.135) 10.135 28.075 ( -0.000 0.000 -3.605) 3.605 31.490 ( -0.000 0.000 -8.334) 8.334 34.119 ( 0.000 -0.000 54.345) 54.345 36.954 ( -0.000 0.000 -3.057) 3.057 36.954 ( -0.000 0.000 -3.057) 3.057 39.764 ( -0.000 0.000 -14.329) 14.329 43.602 ( -0.000 0.000 -4.775) 4.775 ======================= 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 1.46e-03 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| 3.113 ( 2.555 -2.555 25.431) 25.687 3.169 ( -1.801 1.801 23.007) 23.148 3.980 ( 2.521 -2.521 -2.104) 4.140 4.041 ( 1.419 -1.419 -9.138) 9.356 4.129 ( -0.895 0.895 -1.722) 2.136 4.287 ( -7.032 7.032 17.077) 19.762 6.530 ( -1.397 1.397 0.445) 2.026 6.557 ( -3.026 3.026 -1.853) 4.664 7.002 ( -4.796 4.796 2.251) 7.146 8.093 ( 9.265 -9.265 -19.370) 23.385 8.392 ( 2.526 -2.526 -3.511) 5.009 8.539 ( -5.558 5.558 -15.275) 17.179 15.641 ( -8.088 8.088 7.868) 13.883 17.088 ( 1.646 -1.646 29.671) 29.762 17.106 ( 0.129 -0.129 29.578) 29.578 22.904 ( 0.057 -0.057 4.090) 4.091 23.021 ( -9.640 9.640 4.714) 14.425 23.613 ( 7.304 -7.304 13.385) 16.908 23.807 ( 3.541 -3.541 22.608) 23.156 23.961 ( -5.791 5.791 15.812) 17.807 26.965 ( 11.710 -11.710 -12.872) 20.975 27.107 ( 1.888 -1.888 -11.116) 11.432 28.062 ( 0.117 -0.117 6.339) 6.341 28.187 ( -9.832 9.832 -0.422) 13.911 31.517 ( -10.117 10.117 -7.092) 15.969 34.676 ( 8.160 -8.160 54.375) 55.586 36.783 ( 10.057 -10.057 -2.905) 14.517 36.870 ( 4.129 -4.129 -2.819) 6.485 39.762 ( -15.390 15.390 -18.587) 28.622 43.535 ( 1.010 -1.010 -4.428) 4.653 ======================= 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 1.46e-03 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| 3.328 ( 2.175 -2.175 20.685) 20.912 3.413 ( -0.169 0.169 11.615) 11.617 3.911 ( -0.390 0.390 -3.711) 3.752 3.922 ( 0.993 -0.993 -3.683) 3.942 4.108 ( -2.444 2.444 -5.792) 6.745 4.537 ( 1.921 -1.921 10.285) 10.638 6.643 ( -5.980 5.980 -1.474) 8.584 6.689 ( -8.833 8.833 6.381) 14.026 7.144 ( -4.936 4.936 -0.033) 6.980 7.709 ( 4.809 -4.809 -15.476) 16.905 8.274 ( 4.608 -4.608 -2.248) 6.893 8.434 ( 0.159 -0.159 -12.889) 12.891 15.972 ( -12.627 12.627 5.666) 18.734 17.312 ( 5.286 -5.286 21.508) 22.770 17.375 ( 2.841 -2.841 21.003) 21.384 22.934 ( 0.371 -0.371 1.958) 2.027 23.375 ( -16.039 16.039 2.112) 22.780 23.600 ( 7.338 -7.338 13.768) 17.240 23.990 ( 5.800 -5.800 28.360) 29.523 24.209 ( -1.385 1.385 9.917) 10.108 26.466 ( 13.894 -13.894 -19.556) 27.722 26.939 ( 1.177 -1.177 -9.544) 9.688 28.135 ( -0.113 0.113 6.449) 6.451 28.405 ( -8.870 8.870 -1.774) 12.670 31.787 ( -18.284 18.284 -4.731) 26.287 34.914 ( 21.346 -21.346 40.240) 50.305 36.551 ( 6.901 -6.901 3.865) 10.498 36.700 ( 7.636 -7.636 -2.283) 11.038 39.984 ( -21.268 21.268 -19.527) 35.860 43.458 ( 1.499 -1.499 -3.301) 3.923 ======================= 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 1.46e-03 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| 3.389 ( 5.982 -5.982 -2.258) 8.757 3.486 ( 1.613 -1.613 13.514) 13.705 3.878 ( 1.176 -1.176 -2.403) 2.923 3.964 ( -2.905 2.905 5.307) 6.711 4.152 ( -5.307 5.307 -1.447) 7.644 4.484 ( 5.900 -5.900 0.725) 8.376 6.800 ( -8.432 8.432 -0.873) 11.957 7.002 ( -8.336 8.336 5.152) 12.865 7.131 ( 2.808 -2.808 -6.187) 7.351 7.605 ( -6.126 6.126 -4.126) 9.596 8.127 ( 6.198 -6.198 -1.086) 8.832 8.274 ( 1.011 -1.011 -8.505) 8.624 16.327 ( -12.415 12.415 3.270) 17.859 17.333 ( 9.805 -9.805 12.249) 18.501 17.446 ( 7.367 -7.367 11.174) 15.277 22.936 ( 0.765 -0.765 0.848) 1.375 23.593 ( 7.138 -7.138 13.971) 17.236 23.738 ( -11.742 11.742 0.156) 16.607 24.221 ( 4.716 -4.716 -1.546) 6.846 24.241 ( 3.977 -3.977 34.976) 35.426 25.890 ( 9.748 -9.748 -28.849) 31.974 26.865 ( -2.051 2.051 -4.087) 5.011 28.219 ( 0.272 -0.272 8.061) 8.070 28.537 ( -5.473 5.473 -4.842) 9.130 32.226 ( -21.730 21.730 -2.400) 30.825 34.601 ( 30.985 -30.985 15.943) 46.630 36.473 ( 9.459 -9.459 -1.456) 13.456 36.598 ( 0.365 -0.365 15.021) 15.030 40.253 ( -19.158 19.158 -16.854) 31.908 43.398 ( 0.880 -0.880 -1.622) 2.045 ======================= 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 1.46e-03 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| 3.156 ( 9.969 -9.969 -3.638) 14.561 3.562 ( 1.797 -1.797 5.345) 5.919 3.795 ( 3.035 -3.035 -1.683) 4.610 4.109 ( -4.070 4.070 3.770) 6.881 4.235 ( 1.964 -1.964 1.481) 3.148 4.413 ( -2.971 2.971 -0.291) 4.211 6.920 ( 5.549 -5.549 -5.430) 9.543 7.006 ( -9.359 9.359 -0.301) 13.239 7.116 ( 3.905 -3.905 -0.943) 5.602 7.787 ( -9.738 9.738 0.163) 13.772 7.966 ( 6.570 -6.570 -0.287) 9.296 8.291 ( -8.267 8.267 -1.327) 11.766 16.598 ( -7.793 7.793 1.382) 11.108 17.147 ( 13.970 -13.970 4.344) 20.229 17.295 ( 12.382 -12.382 3.154) 17.792 22.920 ( 1.200 -1.200 0.335) 1.730 23.593 ( 6.709 -6.709 13.799) 16.747 23.910 ( -1.672 1.672 4.234) 4.850 23.979 ( 8.730 -8.730 -10.706) 16.342 24.456 ( 15.657 -15.657 24.703) 33.174 25.505 ( -11.745 11.745 -26.860) 31.581 26.926 ( -4.564 4.564 -0.111) 6.455 28.305 ( 1.455 -1.455 9.368) 9.591 28.549 ( -2.099 2.099 -7.670) 8.224 32.694 ( -18.597 18.597 -0.791) 26.312 33.965 ( 30.964 -30.964 3.409) 43.922 36.250 ( 7.869 -7.869 -0.535) 11.142 36.780 ( -1.098 1.098 11.552) 11.656 40.468 ( -12.505 12.505 -10.084) 20.358 43.387 ( -0.911 0.911 -0.259) 1.315 ======================= 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 1.46e-03 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| 2.862 ( 12.993 -12.993 0.000) 18.375 3.471 ( 9.142 -9.142 0.000) 12.929 3.771 ( -2.625 2.625 0.000) 3.712 4.156 ( 3.781 -3.781 0.000) 5.346 4.228 ( -4.170 4.170 0.000) 5.898 4.502 ( -1.640 1.640 0.000) 2.320 6.760 ( 4.894 -4.894 0.000) 6.922 6.910 ( 10.422 -10.422 0.000) 14.739 7.195 ( -5.631 5.631 0.000) 7.964 7.842 ( 2.690 -2.690 0.000) 3.805 8.021 ( -9.501 9.501 0.000) 13.437 8.567 ( -14.240 14.240 0.000) 20.139 16.704 ( -0.231 0.231 0.000) 0.326 16.806 ( 16.635 -16.635 0.000) 23.526 16.967 ( 16.289 -16.289 0.000) 23.036 22.885 ( 2.074 -2.074 0.000) 2.933 23.591 ( 4.763 -4.763 0.000) 6.736 23.628 ( 10.346 -10.346 0.000) 14.632 23.943 ( 2.306 -2.306 0.000) 3.261 24.033 ( 24.715 -24.715 0.000) 34.953 25.836 ( -23.284 23.284 0.000) 32.929 27.045 ( -5.176 5.176 0.000) 7.320 28.313 ( 4.547 -4.547 0.000) 6.430 28.512 ( -0.658 0.658 0.000) 0.931 33.019 ( -8.402 8.402 0.000) 11.882 33.299 ( 26.445 -26.445 0.000) 37.399 36.129 ( 1.493 -1.493 0.000) 2.111 36.882 ( -1.550 1.550 0.000) 2.192 40.606 ( -4.532 4.532 0.000) 6.409 43.432 ( -2.884 2.884 0.000) 4.078 ======================= 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 1.46e-03 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| 3.390 ( 0.000 -0.000 17.209) 17.209 3.390 ( 0.000 -0.000 17.209) 17.209 3.960 ( -0.000 0.000 -7.075) 7.075 3.960 ( -0.000 0.000 -7.075) 7.075 4.024 ( -0.000 0.000 -6.817) 6.817 4.532 ( 0.000 -0.000 28.650) 28.650 6.500 ( -0.000 0.000 -1.736) 1.736 6.500 ( -0.000 0.000 -1.736) 1.736 6.953 ( 0.000 -0.000 0.513) 0.513 7.913 ( -0.000 0.000 -26.872) 26.872 8.383 ( -0.000 0.000 -2.832) 2.832 8.383 ( -0.000 0.000 -2.832) 2.832 15.632 ( 0.000 -0.000 6.819) 6.819 17.437 ( 0.000 -0.000 25.115) 25.115 17.437 ( 0.000 -0.000 25.115) 25.115 22.941 ( 0.000 -0.000 2.236) 2.236 22.941 ( 0.000 -0.000 2.236) 2.236 23.835 ( 0.000 -0.000 7.094) 7.094 24.118 ( 0.000 -0.000 23.259) 23.259 24.118 ( 0.000 -0.000 23.259) 23.259 26.984 ( -0.000 0.000 -13.191) 13.191 26.984 ( -0.000 0.000 -13.191) 13.191 28.005 ( -0.000 0.000 -2.298) 2.298 28.174 ( 0.000 -0.000 7.861) 7.861 31.312 ( -0.000 0.000 -6.401) 6.401 35.435 ( 0.000 -0.000 55.955) 55.955 36.889 ( -0.000 0.000 -2.371) 2.371 36.889 ( -0.000 0.000 -2.371) 2.371 39.294 ( -0.000 0.000 -25.724) 25.724 43.498 ( -0.000 0.000 -3.727) 3.727 ======================= 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 1.46e-03 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| 3.535 ( 0.851 -0.851 7.175) 7.275 3.561 ( -0.744 0.744 12.260) 12.305 3.871 ( 1.271 -1.271 -3.035) 3.527 3.901 ( -0.105 0.105 -1.284) 1.293 3.976 ( -1.458 1.458 -6.110) 6.448 4.771 ( 4.142 -4.142 15.709) 16.766 6.519 ( -3.153 3.153 -1.281) 4.640 6.559 ( -6.427 6.427 1.841) 9.274 7.012 ( -4.645 4.645 -1.166) 6.671 7.601 ( 2.709 -2.709 -17.820) 18.227 8.330 ( 2.222 -2.222 -1.788) 3.615 8.349 ( 0.709 -0.709 -3.786) 3.917 15.791 ( -7.485 7.485 4.637) 11.557 17.649 ( 3.456 -3.456 17.066) 17.753 17.664 ( 2.169 -2.169 16.961) 17.236 22.958 ( 0.203 -0.203 1.038) 1.077 23.079 ( -9.819 9.819 0.984) 13.921 23.864 ( 3.543 -3.543 7.218) 8.787 24.363 ( 1.360 -1.360 16.392) 16.504 24.366 ( 1.073 -1.073 22.112) 22.164 26.632 ( 14.875 -14.875 -14.121) 25.337 26.828 ( 0.050 -0.050 -11.329) 11.330 28.086 ( -6.732 6.732 -1.211) 9.598 28.278 ( -2.371 2.371 4.812) 5.865 31.380 ( -11.005 11.005 -4.274) 16.140 35.875 ( 16.782 -16.782 43.824) 49.837 36.743 ( 7.037 -7.037 0.304) 9.957 36.816 ( 4.098 -4.098 -1.695) 6.039 39.229 ( -19.431 19.431 -24.922) 37.097 43.451 ( 0.828 -0.828 -2.532) 2.789 ======================= 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 1.46e-03 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| 3.499 ( 4.658 -4.658 -0.700) 6.625 3.691 ( 2.922 -2.922 9.849) 10.681 3.862 ( -2.323 2.323 -0.062) 3.286 3.951 ( -2.402 2.402 2.924) 4.482 3.953 ( -4.521 4.521 -6.614) 9.199 4.701 ( 9.705 -9.705 3.482) 14.160 6.617 ( -6.181 6.181 -0.614) 8.763 6.828 ( -11.470 11.470 4.378) 16.801 7.083 ( -1.997 1.997 -3.776) 4.716 7.435 ( -2.238 2.238 -6.024) 6.805 8.239 ( 4.247 -4.247 -0.748) 6.053 8.257 ( 3.046 -3.046 -3.225) 5.382 16.066 ( -11.911 11.911 2.105) 16.975 17.664 ( 7.701 -7.701 7.875) 13.440 17.717 ( 5.708 -5.708 7.617) 11.099 22.958 ( 0.485 -0.485 0.381) 0.784 23.393 ( -15.388 15.388 0.137) 21.762 23.854 ( 4.059 -4.059 6.285) 8.511 24.382 ( 7.473 -7.473 4.176) 11.363 24.610 ( -1.683 1.683 19.592) 19.736 26.016 ( 22.128 -22.128 -15.309) 34.838 26.757 ( -2.412 2.412 -4.725) 5.828 28.234 ( -5.209 5.209 1.935) 7.617 28.381 ( -3.639 3.639 -0.323) 5.156 31.707 ( -19.270 19.270 -1.820) 27.312 35.550 ( 34.488 -34.488 12.505) 50.350 36.662 ( 7.536 -7.536 -0.855) 10.691 36.753 ( 0.019 -0.019 9.917) 9.917 39.547 ( -25.042 25.042 -13.457) 37.886 43.406 ( 1.081 -1.081 -1.111) 1.889 ======================= 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 1.46e-03 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| 3.344 ( 7.640 -7.640 0.000) 10.805 3.656 ( 3.449 -3.449 0.000) 4.878 3.853 ( 2.224 -2.224 0.000) 3.145 4.042 ( -3.524 3.524 0.000) 4.984 4.123 ( -9.805 9.805 0.000) 13.867 4.490 ( 8.411 -8.411 0.000) 11.895 6.789 ( -8.589 8.589 0.000) 12.147 7.010 ( 4.330 -4.330 0.000) 6.124 7.091 ( -6.573 6.573 0.000) 9.295 7.557 ( -9.064 9.064 0.000) 12.818 8.114 ( 5.966 -5.966 0.000) 8.437 8.183 ( 0.157 -0.157 0.000) 0.222 16.366 ( -12.019 12.019 0.000) 16.997 17.480 ( 11.572 -11.572 0.000) 16.365 17.579 ( 9.568 -9.568 0.000) 13.531 22.945 ( 0.795 -0.795 0.000) 1.125 23.739 ( -12.522 12.522 0.000) 17.709 23.806 ( 4.108 -4.108 0.000) 5.809 24.159 ( 11.346 -11.346 0.000) 16.046 24.920 ( -11.933 11.933 0.000) 16.876 25.291 ( 27.647 -27.647 0.000) 39.099 26.816 ( -4.277 4.277 0.000) 6.049 28.359 ( -2.939 2.939 0.000) 4.156 28.433 ( -2.334 2.334 0.000) 3.301 32.196 ( -22.264 22.264 0.000) 31.486 34.775 ( 35.400 -35.400 0.000) 50.063 36.456 ( 9.312 -9.312 0.000) 13.169 36.831 ( -0.671 0.671 0.000) 0.949 40.015 ( -20.497 20.497 0.000) 28.987 43.380 ( 0.459 -0.459 0.000) 0.648 ======================= 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 1.46e-03 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| 3.603 ( 0.000 -0.000 1.979) 1.979 3.603 ( 0.000 -0.000 1.979) 1.979 3.896 ( 0.000 -0.000 0.988) 0.988 3.896 ( 0.000 -0.000 0.988) 0.988 3.909 ( -0.000 0.000 -2.638) 2.638 5.007 ( 0.000 -0.000 10.887) 10.887 6.469 ( -0.000 0.000 -0.728) 0.728 6.469 ( -0.000 0.000 -0.728) 0.728 6.942 ( -0.000 0.000 -0.873) 0.873 7.456 ( -0.000 0.000 -10.573) 10.573 8.339 ( -0.000 0.000 -0.943) 0.943 8.339 ( -0.000 0.000 -0.943) 0.943 15.744 ( 0.000 -0.000 2.524) 2.524 17.847 ( 0.000 -0.000 9.132) 9.132 17.847 ( 0.000 -0.000 9.132) 9.132 22.968 ( 0.000 -0.000 0.415) 0.415 22.968 ( 0.000 -0.000 0.415) 0.415 23.952 ( 0.000 -0.000 2.629) 2.629 24.576 ( 0.000 -0.000 12.469) 12.469 24.576 ( 0.000 -0.000 12.469) 12.469 26.703 ( -0.000 0.000 -8.247) 8.247 26.703 ( -0.000 0.000 -8.247) 8.247 27.968 ( -0.000 0.000 -0.781) 0.781 28.305 ( 0.000 -0.000 2.958) 2.958 31.206 ( -0.000 0.000 -2.395) 2.395 36.584 ( 0.000 -0.000 35.438) 35.438 36.849 ( -0.000 0.000 -0.892) 0.892 36.849 ( -0.000 0.000 -0.892) 0.892 38.643 ( -0.000 0.000 -24.286) 24.286 43.438 ( -0.000 0.000 -1.336) 1.336 ======================= 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 1.46e-03 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| 3.581 ( 2.520 -2.520 0.000) 3.564 3.686 ( -6.212 6.212 0.000) 8.785 3.855 ( 3.397 -3.397 0.000) 4.805 3.898 ( 0.248 -0.248 0.000) 0.350 3.922 ( -1.401 1.401 0.000) 1.981 4.959 ( 8.604 -8.604 0.000) 12.168 6.503 ( -3.208 3.208 0.000) 4.537 6.589 ( -9.604 9.604 0.000) 13.582 6.984 ( -3.640 3.640 0.000) 5.148 7.382 ( 0.660 -0.660 0.000) 0.933 8.308 ( 2.167 -2.167 0.000) 3.064 8.309 ( 2.121 -2.121 0.000) 2.999 15.847 ( -7.267 7.267 0.000) 10.277 17.853 ( 4.087 -4.087 0.000) 5.780 17.867 ( 2.919 -2.919 0.000) 4.128 22.968 ( 0.227 -0.227 0.000) 0.321 23.088 ( -9.703 9.703 0.000) 13.722 23.948 ( 1.665 -1.665 0.000) 2.354 24.586 ( 5.515 -5.515 0.000) 7.799 24.669 ( -1.534 1.534 0.000) 2.170 26.429 ( 17.394 -17.394 0.000) 24.599 26.672 ( -1.660 1.660 0.000) 2.347 28.069 ( -7.453 7.453 0.000) 10.540 28.338 ( -1.288 1.288 0.000) 1.822 31.328 ( -11.310 11.310 0.000) 15.994 36.421 ( 30.176 -30.176 0.000) 42.676 36.795 ( 4.085 -4.085 0.000) 5.777 36.814 ( -0.130 0.130 0.000) 0.184 38.843 ( -25.036 25.036 0.000) 35.406 43.421 ( 0.728 -0.728 0.000) 1.029 ======================= 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 1.46e-03 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| 1.902 ( 0.000 -0.930 36.255) 36.267 2.243 ( 0.000 16.692 32.720) 36.731 3.066 ( 0.000 27.647 39.253) 48.012 4.258 ( -0.000 -7.112 -8.617) 11.173 4.410 ( -0.000 1.173 -6.282) 6.391 4.447 ( -0.000 0.430 -5.824) 5.840 6.561 ( -0.000 -1.009 -1.098) 1.491 6.593 ( -0.000 0.660 -0.785) 1.026 6.891 ( 0.000 6.716 6.366) 9.253 8.378 ( -0.000 -12.619 -7.447) 14.653 8.533 ( -0.000 -4.180 -5.393) 6.823 9.420 ( -0.000 1.274 -23.181) 23.216 15.455 ( 0.000 18.485 7.640) 20.001 15.951 ( 0.000 3.579 32.430) 32.627 16.021 ( 0.000 9.335 28.337) 29.835 22.621 ( 0.000 1.149 12.384) 12.437 22.726 ( 0.000 9.871 12.348) 15.808 23.241 ( 0.000 -1.272 2.687) 2.973 23.335 ( 0.000 1.127 6.931) 7.022 23.538 ( 0.000 5.881 10.214) 11.786 27.177 ( -0.000 -15.009 -8.079) 17.045 27.361 ( -0.000 -3.286 -4.091) 5.247 27.816 ( 0.000 6.661 8.626) 10.898 28.344 ( 0.000 9.320 -2.715) 9.707 31.883 ( 0.000 17.017 -6.360) 18.167 32.876 ( 0.000 -6.011 40.502) 40.946 36.756 ( -0.000 -16.940 -5.125) 17.698 37.010 ( -0.000 -1.206 -2.573) 2.842 40.260 ( 0.000 16.334 -3.138) 16.633 43.681 ( -0.000 -2.135 -3.920) 4.463 ======================= 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 1.46e-03 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| 2.342 ( -6.581 2.711 29.160) 30.016 2.768 ( 1.531 15.810 26.135) 30.583 3.765 ( -5.942 16.369 23.080) 28.913 4.077 ( -1.879 -7.775 -8.463) 11.645 4.322 ( 5.676 2.861 -6.298) 8.948 4.402 ( -0.992 0.431 -2.884) 3.080 6.548 ( 0.622 3.221 2.642) 4.212 6.661 ( -7.306 2.501 -0.322) 7.729 7.060 ( -0.582 7.779 6.556) 10.190 8.113 ( 2.186 -11.729 -9.900) 15.504 8.379 ( 4.137 -6.343 -5.422) 9.314 9.145 ( -0.431 -3.378 -22.625) 22.880 15.831 ( -5.716 23.167 7.229) 24.933 16.384 ( -0.014 3.870 30.535) 30.779 16.451 ( -3.185 6.357 25.817) 26.779 22.779 ( 1.206 0.992 12.346) 12.445 22.990 ( 4.313 10.634 13.303) 17.569 23.250 ( 4.984 1.174 6.334) 8.145 23.469 ( -4.666 4.774 5.584) 8.703 23.778 ( -7.003 5.180 11.867) 14.721 26.873 ( -4.426 -18.128 -13.899) 23.268 27.249 ( 2.287 -3.433 -5.971) 7.258 27.943 ( 8.441 6.399 8.591) 13.638 28.473 ( -8.055 7.482 -1.553) 11.102 32.101 ( -6.117 25.338 -5.401) 26.619 33.257 ( 2.291 -10.482 41.926) 43.277 36.476 ( 1.129 -16.764 -6.024) 17.850 36.897 ( 10.691 -1.593 -2.685) 11.138 40.476 ( -10.587 15.654 -4.305) 19.382 43.594 ( 0.988 -3.041 -4.458) 5.486 ======================= 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 1.46e-03 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| 2.779 ( -9.264 4.454 21.589) 23.911 3.179 ( 1.433 11.752 18.060) 21.595 3.916 ( -2.101 -6.866 -6.668) 9.799 4.054 ( -0.013 3.610 2.309) 4.286 4.207 ( 5.820 0.470 -4.621) 7.447 4.429 ( 1.975 1.986 3.128) 4.199 6.737 ( -7.916 9.747 8.190) 14.992 6.807 ( -9.330 5.326 0.962) 10.786 7.210 ( -0.500 4.342 3.579) 5.649 7.862 ( 1.968 -5.438 -8.968) 10.671 8.176 ( 5.370 -8.389 -4.398) 10.889 8.818 ( 1.738 -7.495 -20.348) 21.754 16.254 ( -5.712 22.359 5.897) 23.819 16.687 ( 1.766 -0.648 18.996) 19.089 16.840 ( -1.764 3.338 23.639) 23.939 22.893 ( 3.289 0.343 10.193) 10.716 23.097 ( 6.383 1.791 5.186) 8.417 23.338 ( 16.016 3.909 21.194) 26.852 23.716 ( -13.513 11.680 1.772) 17.949 24.053 ( -6.298 4.027 9.795) 12.322 26.556 ( -11.177 -17.255 -18.951) 27.961 27.098 ( 3.657 -2.402 -6.991) 8.247 27.988 ( 10.833 4.200 8.448) 14.365 28.634 ( -8.898 4.786 -1.486) 10.212 32.465 ( -9.288 29.250 -4.519) 31.020 33.515 ( 5.148 -16.894 35.098) 39.291 36.245 ( 0.794 -10.957 -1.437) 11.080 36.676 ( 17.137 -2.108 -2.471) 17.442 40.732 ( -15.680 11.414 -7.109) 20.656 43.492 ( 1.406 -3.040 -3.923) 5.158 ======================= 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 1.46e-03 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| 3.148 ( -8.129 4.126 13.877) 16.603 3.360 ( 6.386 2.133 2.693) 7.251 3.844 ( -3.636 -1.980 0.994) 4.258 4.008 ( 6.439 0.642 -5.326) 8.380 4.154 ( 1.827 0.181 3.086) 3.591 4.414 ( 3.481 -1.094 0.801) 3.735 6.995 ( -10.991 6.347 1.025) 12.734 7.069 ( -6.973 7.638 5.729) 11.823 7.190 ( 0.801 -4.719 -6.542) 8.106 7.803 ( -0.759 5.715 0.046) 5.766 7.967 ( 4.786 -9.046 -2.733) 10.592 8.509 ( -0.617 -5.497 -13.464) 14.556 16.581 ( -0.322 14.871 4.347) 15.497 16.773 ( 2.602 -6.807 8.313) 11.055 17.079 ( 5.736 1.190 15.374) 16.452 22.950 ( 5.297 -0.083 7.812) 9.439 23.085 ( 5.360 0.283 4.015) 6.703 23.407 ( 20.809 1.207 22.394) 30.594 24.031 ( -10.312 9.330 3.325) 14.298 24.181 ( 0.058 -1.017 0.606) 1.185 26.334 ( -17.853 -7.968 -20.702) 28.474 26.976 ( 1.057 -0.799 -4.421) 4.615 27.998 ( 10.235 1.422 9.146) 13.799 28.736 ( -6.384 1.661 -3.419) 7.430 32.820 ( -8.871 18.370 -6.101) 21.293 33.556 ( 11.122 -14.006 21.950) 28.314 36.203 ( -0.178 -2.778 7.910) 8.385 36.424 ( 16.757 -1.527 -0.373) 16.830 40.905 ( -15.475 4.278 -11.569) 19.789 43.417 ( 0.421 -1.357 -1.927) 2.394 ======================= 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 1.46e-03 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| 2.712 ( 0.000 -6.487 31.532) 32.193 2.945 ( 0.000 8.962 26.271) 27.757 3.857 ( 0.000 9.435 24.531) 26.283 4.049 ( -0.000 -6.685 -8.656) 10.937 4.269 ( 0.000 7.493 -2.321) 7.844 4.276 ( -0.000 2.109 -8.445) 8.704 6.553 ( 0.000 1.996 0.566) 2.075 6.572 ( 0.000 2.344 -0.954) 2.531 7.021 ( 0.000 8.261 4.239) 9.285 8.170 ( -0.000 -14.729 -11.538) 18.710 8.408 ( -0.000 -5.161 -5.009) 7.192 8.833 ( -0.000 6.536 -23.877) 24.755 15.646 ( 0.000 16.944 8.201) 18.824 16.719 ( 0.000 -0.291 29.579) 29.581 16.748 ( 0.000 2.059 33.671) 33.734 22.918 ( 0.000 5.287 10.583) 11.830 22.966 ( 0.000 10.704 6.841) 12.703 23.366 ( -0.000 -9.580 9.443) 13.451 23.628 ( 0.000 1.370 18.762) 18.812 23.806 ( 0.000 5.337 12.436) 13.533 26.945 ( -0.000 -21.072 -11.783) 24.142 27.218 ( -0.000 -2.609 -8.379) 8.776 28.028 ( 0.000 5.453 9.081) 10.592 28.268 ( 0.000 11.249 -3.437) 11.763 31.719 ( 0.000 19.244 -7.169) 20.536 33.970 ( 0.000 -12.443 51.043) 52.538 36.652 ( -0.000 -19.843 -3.640) 20.174 36.944 ( -0.000 -0.810 -2.851) 2.964 40.082 ( 0.000 21.166 -12.408) 24.535 43.576 ( -0.000 -2.097 -4.704) 5.150 ======================= 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 1.46e-03 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| 3.003 ( -2.241 -3.990 25.951) 26.352 3.297 ( 1.453 7.579 17.885) 19.479 3.896 ( -1.349 -5.571 -5.674) 8.065 4.025 ( 0.881 2.952 -1.834) 3.585 4.185 ( 1.592 1.610 -5.891) 6.311 4.444 ( -0.445 4.722 7.988) 9.290 6.634 ( -4.502 6.066 2.158) 7.856 6.671 ( -4.307 7.985 3.587) 9.756 7.169 ( -1.326 7.176 2.243) 7.635 7.850 ( 3.011 -8.751 -13.030) 15.982 8.263 ( 1.612 -8.045 -4.295) 9.261 8.631 ( 0.178 0.153 -18.640) 18.642 15.996 ( -5.100 21.326 6.518) 22.876 16.983 ( 0.368 -6.612 21.742) 22.728 17.133 ( 1.970 1.842 28.219) 28.347 23.013 ( 9.286 8.423 5.184) 13.567 23.276 ( -7.636 0.158 13.017) 15.092 23.393 ( -6.563 3.097 4.847) 8.727 23.801 ( 13.355 1.895 22.214) 25.989 24.062 ( -6.720 3.111 12.195) 14.267 26.513 ( -1.311 -23.626 -16.789) 29.013 27.064 ( 2.504 -2.000 -9.702) 10.217 28.131 ( 7.189 4.785 7.050) 11.148 28.423 ( -9.223 8.502 -2.257) 12.745 31.966 ( -7.457 27.122 -5.626) 28.686 34.295 ( 6.251 -23.453 43.484) 49.799 36.407 ( 0.707 -14.736 0.948) 14.783 36.835 ( 10.972 -1.022 -2.485) 11.296 40.244 ( -11.865 20.293 -15.287) 28.040 43.491 ( 0.793 -2.556 -4.038) 4.844 ======================= 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 1.46e-03 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| 3.263 ( -2.513 -1.759 18.188) 18.445 3.452 ( 6.330 1.810 4.108) 7.760 3.844 ( -3.359 -2.128 1.661) 4.309 3.990 ( 3.794 2.928 -3.884) 6.169 4.167 ( -2.071 2.532 -0.773) 3.361 4.469 ( 3.017 -3.569 -0.120) 4.674 6.802 ( -8.479 7.536 0.266) 11.347 6.950 ( -7.189 11.218 7.514) 15.297 7.188 ( 1.383 -3.629 -5.352) 6.613 7.693 ( -1.067 5.565 -5.255) 7.729 8.089 ( 1.965 -10.357 -3.174) 11.009 8.404 ( 1.800 -3.010 -12.917) 13.385 16.376 ( -5.005 20.828 4.363) 21.860 17.050 ( 1.195 -14.535 12.300) 19.078 17.372 ( 8.542 0.722 19.472) 21.276 23.040 ( 10.419 8.928 2.093) 13.879 23.330 ( 0.994 -13.547 15.087) 20.301 23.738 ( -11.793 11.909 0.519) 16.768 23.944 ( 10.440 2.867 26.405) 28.538 24.230 ( 3.085 0.702 6.477) 7.208 26.071 ( -5.549 -17.125 -22.584) 28.881 26.923 ( 0.238 -0.505 -7.289) 7.310 28.174 ( 6.352 2.300 7.333) 9.971 28.571 ( -7.698 4.675 -3.656) 9.720 32.356 ( -11.860 27.355 -4.245) 30.116 34.249 ( 14.108 -30.475 24.396) 41.508 36.370 ( 0.027 -4.920 11.934) 12.909 36.630 ( 16.119 -1.195 -0.994) 16.193 40.435 ( -17.264 13.867 -16.975) 27.901 43.416 ( 0.669 -1.771 -2.414) 3.068 ======================= 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 1.46e-03 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| 3.277 ( 12.904 -2.995 -3.726) 13.761 3.472 ( 0.083 -0.137 9.798) 9.800 3.838 ( 3.496 -1.372 -2.976) 4.792 4.017 ( -4.904 0.841 5.316) 7.282 4.220 ( 2.061 -0.708 2.002) 2.959 4.402 ( -2.879 0.557 -1.384) 3.242 6.981 ( 2.892 -7.149 -8.626) 11.570 7.011 ( -8.967 8.943 0.418) 12.671 7.124 ( 1.312 -1.517 -0.605) 2.094 7.817 ( -4.852 9.962 0.397) 11.088 7.917 ( 1.140 -9.338 -1.694) 9.559 8.312 ( -5.609 3.722 -3.337) 7.514 16.667 ( -0.029 14.978 2.747) 15.228 16.908 ( 2.600 -20.925 3.640) 21.397 17.392 ( 17.414 -0.954 9.992) 20.100 23.034 ( 11.086 8.696 0.933) 14.121 23.336 ( 1.271 -13.237 15.154) 20.161 23.855 ( 5.773 -0.619 7.832) 9.749 24.085 ( 3.912 -5.060 -7.082) 9.543 24.248 ( 10.495 -0.315 19.947) 22.541 25.794 ( -12.667 4.047 -24.806) 28.146 26.904 ( -5.195 1.209 -1.617) 5.573 28.213 ( 4.930 -0.769 8.998) 10.289 28.615 ( -4.437 0.887 -6.625) 8.023 32.697 ( -12.901 9.005 -3.978) 16.228 33.932 ( 22.559 -14.607 9.854) 28.625 36.339 ( 14.385 -2.047 0.494) 14.539 36.608 ( 0.133 0.751 16.029) 16.047 40.551 ( -16.677 4.473 -15.932) 23.494 43.389 ( -0.786 0.333 -0.562) 1.022 ======================= 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 1.46e-03 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| 2.992 ( 19.821 -3.457 -3.914) 20.497 3.473 ( 9.036 -6.403 2.686) 11.396 3.785 ( -1.260 2.822 -1.166) 3.303 4.122 ( -1.206 -4.269 2.602) 5.143 4.190 ( -3.554 0.837 0.946) 3.772 4.482 ( -1.806 1.289 1.811) 2.864 6.776 ( 2.882 -6.322 -5.835) 9.074 6.920 ( 9.035 -11.308 -3.958) 15.006 7.202 ( -4.781 5.439 0.254) 7.246 7.800 ( -2.002 -4.974 0.138) 5.363 8.037 ( -6.553 10.767 1.224) 12.663 8.521 ( -15.617 8.880 0.786) 17.982 16.579 ( 4.735 -26.532 0.019) 26.952 16.800 ( 7.731 8.191 0.322) 11.268 17.185 ( 25.946 -2.601 2.615) 26.207 23.004 ( 12.167 7.663 0.579) 14.391 23.345 ( 1.258 -12.913 14.812) 19.691 23.714 ( 2.345 -12.999 -15.002) 19.988 23.885 ( 18.765 -4.793 15.508) 24.811 24.154 ( 14.619 -7.059 -2.785) 16.472 25.947 ( -19.453 23.301 -11.585) 32.490 27.009 ( -7.665 2.780 1.121) 8.230 28.242 ( 4.888 -4.006 9.543) 11.446 28.550 ( -2.145 -2.386 -8.410) 9.001 32.673 ( -9.553 -26.983 -3.330) 28.818 33.724 ( 31.356 18.304 3.388) 36.466 36.198 ( 7.873 3.187 -0.146) 8.495 36.808 ( -1.831 1.214 11.489) 11.697 40.561 ( -12.565 -5.199 -10.193) 16.994 43.428 ( -2.860 2.498 0.335) 3.812 ======================= 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 1.46e-03 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| 2.661 ( 25.256 -3.279 -0.000) 25.468 3.207 ( 18.447 -12.301 -0.000) 22.172 3.889 ( -6.626 6.559 0.000) 9.323 4.044 ( 6.481 -6.160 -0.000) 8.941 4.289 ( -6.780 0.992 0.000) 6.852 4.449 ( 3.118 -6.002 0.000) 6.764 6.650 ( 1.635 -4.230 0.000) 4.535 6.675 ( 6.547 -8.402 0.000) 10.652 7.204 ( 3.493 -5.345 0.000) 6.385 7.888 ( -8.610 7.888 0.000) 11.678 8.241 ( -6.721 8.725 -0.000) 11.013 8.833 ( -20.235 6.610 0.000) 21.287 16.184 ( 6.326 -27.501 0.000) 28.220 16.711 ( 16.696 0.372 -0.000) 16.700 16.816 ( 31.576 -3.699 -0.000) 31.792 22.930 ( 13.817 4.286 -0.000) 14.466 23.314 ( 3.761 -17.436 0.000) 17.837 23.362 ( 2.227 -9.550 0.000) 9.806 23.691 ( 23.435 -5.160 -0.000) 23.996 23.892 ( 9.499 -2.466 -0.000) 9.814 26.401 ( -17.854 24.327 -0.000) 30.176 27.145 ( -7.064 3.570 0.000) 7.915 28.178 ( 7.124 -6.634 -0.000) 9.734 28.468 ( -2.153 -5.071 0.000) 5.509 32.355 ( -5.931 -33.667 0.000) 34.185 33.576 ( 39.226 19.820 -0.000) 43.949 36.254 ( -1.933 11.885 -0.000) 12.041 36.918 ( -2.293 1.389 0.000) 2.681 40.510 ( -7.889 -12.462 0.000) 14.749 43.509 ( -4.233 3.403 0.000) 5.431 ======================= 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 1.46e-03 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| 3.337 ( 0.000 -4.349 21.054) 21.498 3.436 ( 0.000 3.666 14.805) 15.252 3.885 ( -0.000 -4.211 -4.377) 6.074 3.958 ( -0.000 1.544 -5.678) 5.885 4.074 ( -0.000 2.297 -8.081) 8.401 4.558 ( 0.000 0.587 17.025) 17.035 6.550 ( 0.000 4.224 -0.818) 4.302 6.595 ( 0.000 8.247 3.030) 8.786 7.074 ( 0.000 8.588 0.139) 8.589 7.787 ( -0.000 -8.158 -19.453) 21.094 8.309 ( -0.000 -6.233 -3.299) 7.053 8.442 ( -0.000 2.692 -9.152) 9.539 15.820 ( 0.000 15.529 6.204) 16.723 17.336 ( 0.000 -8.427 21.730) 23.307 17.448 ( 0.000 0.922 24.669) 24.686 23.059 ( 0.000 9.686 1.896) 9.870 23.059 ( 0.000 9.751 2.494) 10.065 23.674 ( 0.000 -12.228 13.821) 18.454 24.122 ( 0.000 -0.343 14.699) 14.703 24.156 ( 0.000 3.419 24.052) 24.294 26.632 ( -0.000 -24.849 -14.392) 28.716 26.968 ( -0.000 -1.222 -12.465) 12.525 28.195 ( 0.000 11.408 -2.627) 11.707 28.221 ( 0.000 3.637 6.950) 7.844 31.566 ( 0.000 20.869 -5.596) 21.606 35.161 ( 0.000 -24.122 47.479) 53.255 36.605 ( -0.000 -15.769 0.587) 15.779 36.883 ( -0.000 -0.447 -2.214) 2.259 39.674 ( 0.000 25.101 -21.843) 33.274 43.476 ( -0.000 -1.769 -3.537) 3.955 ======================= 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 1.46e-03 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| 3.501 ( 2.570 -3.031 13.199) 13.784 3.560 ( 3.674 0.201 6.984) 7.894 3.850 ( -2.205 -1.107 1.576) 2.928 3.938 ( -0.037 4.060 -2.525) 4.781 4.030 ( -3.711 3.259 -6.764) 8.375 4.607 ( 3.428 -9.047 4.329) 10.599 6.640 ( -4.389 7.070 -0.140) 8.322 6.818 ( -4.890 13.476 6.666) 15.810 7.146 ( -0.683 2.786 -4.161) 5.054 7.546 ( -0.094 1.572 -10.394) 10.513 8.181 ( 0.148 -9.441 -2.652) 9.807 8.340 ( 2.517 -1.389 -6.578) 7.178 16.121 ( -4.646 19.839 3.851) 20.737 17.392 ( 0.382 -15.941 12.463) 20.238 17.668 ( 5.919 0.565 16.360) 17.407 23.069 ( 10.267 9.407 0.878) 13.953 23.387 ( -15.800 15.424 0.581) 22.088 23.685 ( 1.499 -11.748 13.866) 18.235 24.222 ( -0.125 -6.914 9.183) 11.496 24.450 ( 6.300 6.117 22.000) 23.688 26.105 ( 6.026 -26.456 -16.973) 32.005 26.821 ( -1.294 -0.474 -9.846) 9.942 28.255 ( 3.215 5.519 3.089) 7.095 28.385 ( -6.553 5.977 -0.576) 8.888 31.855 ( -8.490 27.760 -3.513) 29.242 35.115 ( 11.018 -42.158 23.065) 49.302 36.574 ( 0.110 -3.653 13.120) 13.620 36.788 ( 10.704 -0.549 -1.349) 10.803 39.809 ( -13.781 23.692 -19.450) 33.608 43.417 ( 0.522 -1.802 -2.128) 2.837 ======================= 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 1.46e-03 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| 3.424 ( 11.981 -1.543 -1.091) 12.129 3.614 ( 3.088 -2.642 8.006) 8.978 3.862 ( 1.627 -1.076 -0.829) 2.120 3.996 ( -4.683 1.226 2.778) 5.581 4.138 ( -8.475 9.422 -1.465) 12.757 4.441 ( 3.639 -11.447 -1.332) 12.086 6.806 ( -7.122 9.499 0.090) 11.873 7.015 ( 2.001 -4.856 -3.652) 6.397 7.100 ( -3.176 6.112 1.770) 7.112 7.608 ( -5.185 11.688 -2.002) 12.942 8.031 ( -0.192 -11.260 -1.426) 11.351 8.235 ( 2.233 0.003 -2.686) 3.493 16.448 ( -4.604 19.825 1.620) 20.417 17.250 ( 1.469 -22.792 4.426) 23.264 17.693 ( 13.851 -0.352 7.196) 15.612 23.062 ( 10.582 9.132 0.323) 13.981 23.676 ( -0.308 -8.506 11.036) 13.937 23.746 ( -10.053 9.581 0.850) 13.914 24.129 ( 2.846 -11.401 -3.717) 12.325 24.731 ( 7.020 6.056 28.525) 29.994 25.498 ( 9.213 -17.002 -25.374) 31.903 26.793 ( -6.430 0.890 -3.167) 7.223 28.328 ( 1.085 2.393 5.685) 6.263 28.471 ( -4.030 2.979 -4.584) 6.792 32.283 ( -13.456 25.756 -1.686) 29.108 34.603 ( 19.173 -38.398 6.606) 43.424 36.561 ( 16.664 -2.048 0.672) 16.803 36.761 ( -0.270 0.501 10.621) 10.636 40.058 ( -19.273 15.169 -11.254) 26.985 43.380 ( 0.120 -0.781 -0.707) 1.060 ======================= 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 1.46e-03 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| 3.221 ( 16.610 -2.523 -0.000) 16.801 3.601 ( 2.933 -1.806 -0.000) 3.445 3.797 ( 3.823 -1.869 -0.000) 4.255 4.101 ( -6.444 1.422 0.000) 6.599 4.234 ( 2.873 -5.629 0.000) 6.319 4.382 ( -8.132 4.680 0.000) 9.382 6.865 ( 3.769 -7.471 0.000) 8.368 7.017 ( -8.144 9.746 -0.000) 12.701 7.106 ( 5.148 -5.596 0.000) 7.604 7.821 ( -7.118 12.490 -0.000) 14.376 7.896 ( 0.015 -10.834 0.000) 10.834 8.287 ( -7.074 7.196 -0.000) 10.091 16.700 ( -0.084 15.701 -0.000) 15.701 16.950 ( 3.050 -26.976 0.000) 27.148 17.512 ( 21.389 -1.543 -0.000) 21.445 23.043 ( 11.121 8.911 -0.000) 14.251 23.652 ( 1.394 -9.640 0.000) 9.741 23.771 ( 1.601 -15.145 0.000) 15.230 23.999 ( 1.264 4.377 -0.000) 4.556 24.681 ( 28.011 -22.257 -0.000) 35.777 25.352 ( -16.754 24.001 -0.000) 29.270 26.889 ( -8.314 2.229 0.000) 8.608 28.385 ( 1.693 -1.027 -0.000) 1.981 28.469 ( -2.369 0.072 0.000) 2.370 32.648 ( -14.368 5.691 0.000) 15.453 34.041 ( 26.123 -14.157 -0.000) 29.713 36.337 ( 15.959 -1.615 -0.000) 16.041 36.849 ( -1.214 0.855 0.000) 1.485 40.327 ( -17.616 4.347 0.000) 18.144 43.383 ( -1.230 0.975 0.000) 1.570 ======================= 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 1.46e-03 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| 3.610 ( 0.000 0.583 1.565) 1.670 3.665 ( -0.000 3.957 6.406) 7.529 3.858 ( -0.000 -1.542 -1.694) 2.291 3.871 ( 0.000 -1.055 1.259) 1.643 3.935 ( 0.000 1.157 -2.790) 3.020 4.830 ( 0.000 -12.876 5.838) 14.138 6.536 ( 0.000 5.540 -0.330) 5.550 6.675 ( -0.000 14.829 2.840) 15.098 7.037 ( 0.000 6.213 -2.315) 6.631 7.428 ( -0.000 -0.930 -8.475) 8.526 8.257 ( 0.000 -6.913 -1.123) 7.004 8.326 ( -0.000 -1.310 -1.991) 2.383 15.922 ( -0.000 14.710 2.301) 14.889 17.691 ( -0.000 -13.018 7.913) 15.234 17.851 ( -0.000 0.326 8.980) 8.986 23.081 ( 0.000 9.285 0.341) 9.291 23.086 ( -0.000 9.789 0.350) 9.795 23.899 ( 0.000 -4.794 4.752) 6.750 24.445 ( -0.000 -10.393 9.774) 14.267 24.626 ( -0.000 4.525 12.755) 13.534 26.336 ( -0.000 -26.254 -8.506) 27.597 26.699 ( -0.000 -0.287 -7.997) 8.003 28.151 ( 0.000 11.230 -0.975) 11.273 28.336 ( -0.000 2.404 2.607) 3.546 31.472 ( -0.000 21.729 -2.124) 21.833 35.960 ( 0.000 -47.634 16.037) 50.261 36.743 ( 0.000 -1.122 10.010) 10.072 36.846 ( 0.000 -0.231 -0.834) 0.865 39.167 ( 0.000 31.660 -16.438) 35.673 43.420 ( 0.000 -1.409 -1.231) 1.871 ======================= 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 1.46e-03 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| 3.554 ( 9.189 0.072 -0.000) 9.189 3.760 ( 4.771 -4.289 -0.000) 6.415 3.879 ( -9.889 10.136 -0.000) 14.161 3.881 ( -0.515 -0.916 0.000) 1.051 3.950 ( -3.254 0.854 0.000) 3.364 4.652 ( 4.295 -15.464 0.000) 16.049 6.638 ( -3.792 8.006 -0.000) 8.858 6.919 ( -5.172 15.148 -0.000) 16.007 7.058 ( 0.235 -0.878 0.000) 0.909 7.426 ( -2.252 7.241 -0.000) 7.583 8.148 ( 0.291 -9.871 0.000) 9.876 8.272 ( 2.903 -2.234 -0.000) 3.663 16.168 ( -4.482 19.286 -0.000) 19.800 17.541 ( 0.475 -19.311 0.000) 19.317 17.864 ( 7.262 0.127 -0.000) 7.263 23.078 ( 10.194 9.289 -0.000) 13.792 23.391 ( -15.475 15.096 0.000) 21.619 23.865 ( 1.138 -5.639 0.000) 5.753 24.325 ( 2.861 -15.370 0.000) 15.634 24.783 ( -1.332 8.523 -0.000) 8.627 25.850 ( 16.385 -28.460 0.000) 32.839 26.687 ( -5.643 0.105 0.000) 5.644 28.283 ( -2.461 8.213 -0.000) 8.574 28.387 ( -1.205 2.453 -0.000) 2.733 31.813 ( -8.866 27.940 -0.000) 29.313 35.364 ( 12.331 -50.157 0.000) 51.650 36.758 ( 12.332 -0.624 -0.000) 12.347 36.820 ( -0.255 0.342 -0.000) 0.426 39.528 ( -15.606 26.352 -0.000) 30.626 43.392 ( 0.394 -1.437 0.000) 1.490 ======================= 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 1.46e-03 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| 3.232 ( -0.000 -3.259 22.306) 22.543 3.535 ( -0.000 4.028 8.500) 9.406 3.801 ( -0.000 -2.372 0.147) 2.376 4.062 ( -0.000 6.776 -2.544) 7.238 4.110 ( -0.000 0.610 -8.028) 8.051 4.513 ( 0.000 -4.383 0.880) 4.470 6.688 ( -0.000 7.167 1.435) 7.310 6.857 ( -0.000 12.674 8.222) 15.107 7.201 ( -0.000 -1.847 -4.025) 4.428 7.689 ( -0.000 3.459 -8.101) 8.809 8.103 ( -0.000 -10.950 -4.755) 11.938 8.434 ( 0.000 -3.845 -12.033) 12.632 16.316 ( -0.000 25.589 4.672) 26.012 17.062 ( -0.000 -14.323 12.465) 18.988 17.477 ( -0.000 1.446 23.391) 23.436 23.314 ( -0.000 -6.819 17.268) 18.565 23.357 ( -0.000 14.344 0.827) 14.368 23.397 ( -0.000 8.270 1.689) 8.441 24.089 ( -0.000 -2.579 6.266) 6.776 24.304 ( -0.000 10.186 26.475) 28.367 25.984 ( -0.000 -28.658 -17.012) 33.327 26.933 ( -0.000 -1.689 -10.783) 10.915 28.319 ( -0.000 4.113 4.781) 6.306 28.407 ( -0.000 5.860 -2.565) 6.397 32.213 ( -0.000 31.200 -5.455) 31.674 34.412 ( -0.000 -33.865 28.308) 44.138 36.368 ( -0.000 -4.724 12.442) 13.308 36.869 ( -0.000 -0.765 -1.788) 1.944 40.190 ( -0.000 15.606 -18.216) 23.987 43.425 ( -0.000 -2.316 -2.768) 3.608 ======================= 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 1.46e-03 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| 3.430 ( 0.684 -2.029 16.001) 16.143 3.575 ( 6.692 0.958 1.973) 7.043 3.841 ( -2.056 0.459 3.406) 4.005 4.003 ( 2.797 0.846 -5.133) 5.906 4.179 ( -4.631 9.116 -0.227) 10.227 4.379 ( 0.721 -9.754 -5.895) 11.420 6.832 ( -4.819 8.831 1.762) 10.213 7.025 ( 0.611 -6.300 -6.106) 8.795 7.107 ( -1.067 4.653 3.737) 6.063 7.743 ( -1.490 12.281 -2.793) 12.682 7.911 ( -0.571 -12.937 -3.890) 13.522 8.277 ( 0.475 -3.271 -4.987) 5.983 16.667 ( 0.020 25.288 2.689) 25.431 16.945 ( 0.746 -21.083 4.402) 21.551 17.682 ( 6.571 0.548 15.265) 16.628 23.354 ( 0.505 -14.618 16.418) 21.988 23.365 ( 15.860 14.578 0.629) 21.551 23.739 ( -12.821 12.461 0.120) 17.880 24.064 ( -0.953 -6.165 -1.490) 6.414 24.661 ( 15.254 10.676 24.152) 30.496 25.533 ( -8.883 -18.848 -15.651) 26.059 26.808 ( -2.369 -0.568 -8.551) 8.891 28.338 ( 5.722 1.644 3.471) 6.891 28.487 ( -6.036 1.920 -2.992) 7.005 32.484 ( -4.783 16.729 -5.959) 18.391 34.273 ( 6.796 -18.926 14.508) 24.796 36.539 ( 0.947 -0.034 18.208) 18.233 36.774 ( 10.871 -0.580 -0.840) 10.919 40.174 ( -11.343 5.834 -17.633) 21.763 43.381 ( -0.063 -0.955 -1.164) 1.507 ======================= 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 1.46e-03 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| 3.630 ( 0.000 1.203 1.625) 2.022 3.658 ( -0.000 -3.605 12.693) 13.195 3.856 ( 0.000 -0.175 1.598) 1.607 3.956 ( -0.000 0.584 -3.613) 3.660 3.974 ( 0.000 10.774 -4.557) 11.698 4.494 ( 0.000 -14.750 -1.399) 14.816 6.712 ( 0.000 8.976 0.577) 8.995 7.011 ( -0.000 7.280 3.346) 8.012 7.074 ( -0.000 -0.421 -3.786) 3.809 7.548 ( -0.000 11.705 -3.299) 12.161 8.026 ( 0.000 -12.361 -1.682) 12.475 8.273 ( 0.000 -2.923 -2.771) 4.028 16.393 ( -0.000 24.329 1.730) 24.390 17.266 ( -0.000 -22.306 4.567) 22.769 17.860 ( -0.000 0.347 8.546) 8.553 23.367 ( 0.000 13.914 0.166) 13.915 23.399 ( 0.000 15.715 0.149) 15.716 23.711 ( -0.000 -11.251 12.122) 16.539 24.153 ( -0.000 -13.069 -0.619) 13.084 24.812 ( 0.000 12.107 13.651) 18.247 25.666 ( -0.000 -28.249 -8.205) 29.416 26.692 ( -0.000 -0.285 -7.442) 7.447 28.362 ( -0.000 5.866 -1.040) 5.957 28.396 ( -0.000 2.105 1.686) 2.697 32.120 ( -0.000 29.219 -2.134) 29.297 34.821 ( -0.000 -42.695 7.495) 43.348 36.738 ( -0.000 0.227 13.242) 13.244 36.839 ( 0.000 -0.393 -0.675) 0.781 39.780 ( -0.000 17.602 -12.542) 21.613 43.383 ( -0.000 -1.397 -0.857) 1.639 ======================= 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 1.46e-03 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| 3.582 ( 12.083 2.332 -0.000) 12.306 3.674 ( 3.229 -2.787 -0.000) 4.266 3.862 ( 0.460 -0.595 0.000) 0.751 3.961 ( -3.830 0.128 0.000) 3.833 4.148 ( -9.009 11.334 -0.000) 14.478 4.297 ( 1.367 -12.972 0.000) 13.044 6.854 ( -4.435 9.737 -0.000) 10.699 6.927 ( 1.348 -8.538 0.000) 8.644 7.161 ( 0.375 3.097 -0.000) 3.120 7.705 ( -2.561 14.260 -0.000) 14.488 7.865 ( -1.059 -13.687 0.000) 13.728 8.231 ( 0.035 -0.259 0.000) 0.261 16.699 ( -0.019 24.801 -0.000) 24.801 16.998 ( 1.039 -25.874 0.000) 25.894 17.865 ( 7.919 -0.090 -0.000) 7.919 23.370 ( 15.559 14.463 -0.000) 21.243 23.671 ( 0.384 -11.009 0.000) 11.016 23.693 ( -9.187 3.864 0.000) 9.966 23.971 ( -1.976 -7.737 0.000) 7.985 25.099 ( -4.807 19.035 -0.000) 19.633 25.224 ( 14.858 -23.097 0.000) 27.463 26.688 ( -6.786 0.083 0.000) 6.786 28.404 ( 0.224 2.039 -0.000) 2.051 28.425 ( -1.110 0.103 0.000) 1.115 32.412 ( -5.306 13.225 -0.000) 14.250 34.432 ( 7.673 -18.523 0.000) 20.049 36.747 ( 13.457 -0.433 -0.000) 13.464 36.829 ( -0.460 0.436 0.000) 0.634 39.922 ( -12.437 5.861 0.000) 13.749 43.368 ( -0.221 -0.315 0.000) 0.385 =================== 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 2106.133 2106.133 2106.133 -0.000 -0.000 0.000 3/39930 20.0 756.708 756.708 756.708 -0.000 -0.000 0.000 3/39930 30.0 344.592 344.592 344.592 -0.000 -0.000 0.000 3/39930 40.0 210.128 210.128 210.128 -0.000 -0.000 0.000 3/39930 50.0 138.181 138.181 138.181 -0.000 -0.000 0.000 3/39930 60.0 96.980 96.980 96.980 -0.000 -0.000 0.000 3/39930 70.0 72.431 72.431 72.431 -0.000 -0.000 0.000 3/39930 80.0 56.965 56.965 56.965 -0.000 -0.000 0.000 3/39930 90.0 46.658 46.658 46.658 -0.000 -0.000 0.000 3/39930 100.0 39.437 39.437 39.437 -0.000 -0.000 0.000 3/39930 110.0 34.159 34.159 34.159 -0.000 -0.000 0.000 3/39930 120.0 30.160 30.160 30.160 -0.000 -0.000 0.000 3/39930 130.0 27.032 27.032 27.032 -0.000 -0.000 0.000 3/39930 140.0 24.517 24.517 24.517 -0.000 -0.000 0.000 3/39930 150.0 22.446 22.446 22.446 -0.000 -0.000 0.000 3/39930 160.0 20.705 20.705 20.705 -0.000 -0.000 0.000 3/39930 170.0 19.214 19.214 19.214 -0.000 -0.000 0.000 3/39930 180.0 17.920 17.920 17.920 -0.000 -0.000 0.000 3/39930 190.0 16.782 16.782 16.782 -0.000 -0.000 0.000 3/39930 200.0 15.772 15.772 15.772 -0.000 -0.000 0.000 3/39930 210.0 14.869 14.869 14.869 -0.000 -0.000 0.000 3/39930 220.0 14.056 14.056 14.056 -0.000 -0.000 0.000 3/39930 230.0 13.320 13.320 13.320 -0.000 -0.000 0.000 3/39930 240.0 12.651 12.651 12.651 -0.000 -0.000 0.000 3/39930 250.0 12.039 12.039 12.039 -0.000 -0.000 0.000 3/39930 260.0 11.479 11.479 11.479 -0.000 -0.000 0.000 3/39930 270.0 10.964 10.964 10.964 -0.000 -0.000 0.000 3/39930 280.0 10.489 10.489 10.489 -0.000 -0.000 0.000 3/39930 290.0 10.050 10.050 10.050 -0.000 -0.000 0.000 3/39930 300.0 9.643 9.643 9.643 -0.000 -0.000 0.000 3/39930 310.0 9.265 9.265 9.265 -0.000 -0.000 0.000 3/39930 320.0 8.914 8.914 8.914 -0.000 -0.000 0.000 3/39930 330.0 8.586 8.586 8.586 -0.000 -0.000 0.000 3/39930 340.0 8.280 8.280 8.280 -0.000 -0.000 0.000 3/39930 350.0 7.993 7.993 7.993 -0.000 -0.000 0.000 3/39930 360.0 7.724 7.724 7.724 -0.000 -0.000 0.000 3/39930 370.0 7.472 7.472 7.472 -0.000 -0.000 0.000 3/39930 380.0 7.235 7.235 7.235 -0.000 -0.000 0.000 3/39930 390.0 7.012 7.012 7.012 -0.000 -0.000 0.000 3/39930 400.0 6.801 6.801 6.801 -0.000 -0.000 0.000 3/39930 410.0 6.603 6.603 6.603 -0.000 -0.000 0.000 3/39930 420.0 6.415 6.415 6.415 -0.000 -0.000 0.000 3/39930 430.0 6.237 6.237 6.237 -0.000 -0.000 0.000 3/39930 440.0 6.068 6.068 6.068 -0.000 -0.000 0.000 3/39930 450.0 5.908 5.908 5.908 -0.000 -0.000 0.000 3/39930 460.0 5.756 5.756 5.756 -0.000 -0.000 0.000 3/39930 470.0 5.612 5.612 5.612 -0.000 -0.000 0.000 3/39930 480.0 5.474 5.474 5.474 -0.000 -0.000 0.000 3/39930 490.0 5.343 5.343 5.343 -0.000 -0.000 0.000 3/39930 500.0 5.218 5.218 5.218 -0.000 -0.000 0.000 3/39930 510.0 5.099 5.099 5.099 -0.000 -0.000 0.000 3/39930 520.0 4.985 4.985 4.985 -0.000 -0.000 0.000 3/39930 530.0 4.876 4.876 4.876 -0.000 -0.000 0.000 3/39930 540.0 4.771 4.771 4.771 -0.000 -0.000 0.000 3/39930 550.0 4.671 4.671 4.671 -0.000 -0.000 0.000 3/39930 560.0 4.575 4.575 4.575 -0.000 -0.000 0.000 3/39930 570.0 4.483 4.483 4.483 -0.000 -0.000 0.000 3/39930 580.0 4.395 4.395 4.395 -0.000 -0.000 0.000 3/39930 590.0 4.310 4.310 4.310 -0.000 -0.000 0.000 3/39930 600.0 4.228 4.228 4.228 -0.000 -0.000 0.000 3/39930 610.0 4.149 4.149 4.149 -0.000 -0.000 0.000 3/39930 620.0 4.073 4.073 4.073 -0.000 -0.000 0.000 3/39930 630.0 4.000 4.000 4.000 -0.000 -0.000 0.000 3/39930 640.0 3.930 3.930 3.930 -0.000 -0.000 0.000 3/39930 650.0 3.862 3.862 3.862 -0.000 -0.000 0.000 3/39930 660.0 3.796 3.796 3.796 -0.000 -0.000 0.000 3/39930 670.0 3.733 3.733 3.733 -0.000 -0.000 0.000 3/39930 680.0 3.671 3.671 3.671 -0.000 -0.000 0.000 3/39930 690.0 3.612 3.612 3.612 -0.000 -0.000 0.000 3/39930 700.0 3.555 3.555 3.555 -0.000 -0.000 0.000 3/39930 710.0 3.499 3.499 3.499 -0.000 -0.000 0.000 3/39930 720.0 3.445 3.445 3.445 -0.000 -0.000 0.000 3/39930 730.0 3.393 3.393 3.393 -0.000 -0.000 0.000 3/39930 740.0 3.343 3.343 3.343 -0.000 -0.000 0.000 3/39930 750.0 3.294 3.294 3.294 -0.000 -0.000 0.000 3/39930 760.0 3.246 3.246 3.246 -0.000 -0.000 0.000 3/39930 770.0 3.200 3.200 3.200 -0.000 -0.000 0.000 3/39930 780.0 3.155 3.155 3.155 -0.000 -0.000 0.000 3/39930 790.0 3.111 3.111 3.111 -0.000 -0.000 0.000 3/39930 800.0 3.069 3.069 3.069 -0.000 -0.000 0.000 3/39930 810.0 3.028 3.028 3.028 -0.000 -0.000 0.000 3/39930 820.0 2.987 2.987 2.987 -0.000 -0.000 0.000 3/39930 830.0 2.948 2.948 2.948 -0.000 -0.000 0.000 3/39930 840.0 2.910 2.910 2.910 -0.000 -0.000 0.000 3/39930 850.0 2.873 2.873 2.873 -0.000 -0.000 0.000 3/39930 860.0 2.837 2.837 2.837 -0.000 -0.000 0.000 3/39930 870.0 2.802 2.802 2.802 -0.000 -0.000 0.000 3/39930 880.0 2.768 2.768 2.768 -0.000 -0.000 0.000 3/39930 890.0 2.734 2.734 2.734 -0.000 -0.000 0.000 3/39930 900.0 2.702 2.702 2.702 -0.000 -0.000 0.000 3/39930 910.0 2.670 2.670 2.670 -0.000 -0.000 0.000 3/39930 920.0 2.639 2.639 2.639 -0.000 -0.000 0.000 3/39930 930.0 2.608 2.608 2.608 -0.000 -0.000 0.000 3/39930 940.0 2.579 2.579 2.579 -0.000 -0.000 0.000 3/39930 950.0 2.550 2.550 2.550 -0.000 -0.000 0.000 3/39930 960.0 2.521 2.521 2.521 -0.000 -0.000 0.000 3/39930 970.0 2.494 2.494 2.494 -0.000 -0.000 0.000 3/39930 980.0 2.466 2.466 2.466 -0.000 -0.000 0.000 3/39930 990.0 2.440 2.440 2.440 -0.000 -0.000 0.000 3/39930 1000.0 2.414 2.414 2.414 -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 05:50:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|