----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:17:34]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.048782915000000 4.048782915000000 b 4.048782915000000 0.000000000000000 4.048782915000000 c 4.048782915000000 4.048782915000000 0.000000000000000 Atomic positions (fractional): *1 O 0.88904169337319 0.33287491988041 0.88904169337320 15.999 2 O 0.91712508011959 0.36095830662680 0.36095830662680 15.999 3 O 0.36095830662680 0.36095830662680 0.91712508011959 15.999 4 O 0.36095830662680 0.36095830662681 0.36095830662680 15.999 5 O 0.88904169337320 0.88904169337320 0.33287491988041 15.999 6 O 0.88904169337320 0.88904169337320 0.88904169337319 15.999 7 O 0.36095830662680 0.91712508011959 0.36095830662680 15.999 8 O 0.33287491988041 0.88904169337319 0.88904169337320 15.999 *9 Al 0.12500000000000 0.12500000000000 0.62500000000000 26.982 10 Al 0.12500000000000 0.12500000000000 0.12500000000000 26.982 11 Al 0.62500000000000 0.12500000000000 0.12500000000000 26.982 12 Al 0.12500000000000 0.62500000000000 0.12500000000000 26.982 *13 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 14 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.097565830000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.097565830000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.097565830000001 Atomic positions (fractional): *1 O 0.11095830662681 0.38904169337319 0.61095830662680 15.999 > 1 2 O 0.86095830662680 0.13904169337319 0.63904169337320 15.999 > 2 3 O 0.63904169337320 0.13904169337319 0.86095830662680 15.999 > 3 4 O 0.36095830662681 0.86095830662680 0.86095830662680 15.999 > 4 5 O 0.11095830662681 0.11095830662681 0.88904169337320 15.999 > 5 6 O 0.38904169337319 0.38904169337319 0.88904169337320 15.999 > 6 7 O 0.13904169337319 0.86095830662680 0.63904169337320 15.999 > 7 8 O 0.38904169337319 0.11095830662681 0.61095830662680 15.999 > 8 9 O 0.11095830662681 0.88904169337320 0.11095830662681 15.999 > 1 10 O 0.86095830662680 0.63904169337320 0.13904169337319 15.999 > 2 11 O 0.63904169337320 0.63904169337320 0.36095830662681 15.999 > 3 12 O 0.36095830662681 0.36095830662681 0.36095830662681 15.999 > 4 13 O 0.11095830662681 0.61095830662680 0.38904169337319 15.999 > 5 14 O 0.38904169337319 0.88904169337320 0.38904169337319 15.999 > 6 15 O 0.13904169337319 0.36095830662681 0.13904169337319 15.999 > 7 16 O 0.38904169337319 0.61095830662680 0.11095830662681 15.999 > 8 17 O 0.61095830662680 0.38904169337319 0.11095830662681 15.999 > 1 18 O 0.36095830662681 0.13904169337319 0.13904169337319 15.999 > 2 19 O 0.13904169337319 0.13904169337319 0.36095830662681 15.999 > 3 20 O 0.86095830662680 0.86095830662680 0.36095830662681 15.999 > 4 21 O 0.61095830662680 0.11095830662681 0.38904169337319 15.999 > 5 22 O 0.88904169337320 0.38904169337319 0.38904169337319 15.999 > 6 23 O 0.63904169337320 0.86095830662680 0.13904169337319 15.999 > 7 24 O 0.88904169337320 0.11095830662681 0.11095830662681 15.999 > 8 25 O 0.61095830662680 0.88904169337320 0.61095830662680 15.999 > 1 26 O 0.36095830662681 0.63904169337320 0.63904169337320 15.999 > 2 27 O 0.13904169337319 0.63904169337320 0.86095830662680 15.999 > 3 28 O 0.86095830662680 0.36095830662681 0.86095830662680 15.999 > 4 29 O 0.61095830662680 0.61095830662680 0.88904169337320 15.999 > 5 30 O 0.88904169337320 0.88904169337320 0.88904169337320 15.999 > 6 31 O 0.63904169337320 0.36095830662681 0.63904169337320 15.999 > 7 32 O 0.88904169337320 0.61095830662680 0.61095830662680 15.999 > 8 *33 Al 0.37500000000000 0.87500000000000 0.62500000000000 26.982 > 9 34 Al 0.12500000000000 0.62500000000000 0.62500000000000 26.982 > 10 35 Al 0.12500000000000 0.87500000000000 0.87500000000000 26.982 > 11 36 Al 0.37500000000000 0.62500000000000 0.87500000000000 26.982 > 12 37 Al 0.37500000000000 0.37500000000000 0.12500000000000 26.982 > 9 38 Al 0.12500000000000 0.12500000000000 0.12500000000000 26.982 > 10 39 Al 0.12500000000000 0.37500000000000 0.37500000000000 26.982 > 11 40 Al 0.37500000000000 0.12500000000000 0.37500000000000 26.982 > 12 41 Al 0.87500000000000 0.87500000000000 0.12500000000000 26.982 > 9 42 Al 0.62500000000000 0.62500000000000 0.12500000000000 26.982 > 10 43 Al 0.62500000000000 0.87500000000000 0.37500000000000 26.982 > 11 44 Al 0.87500000000000 0.62500000000000 0.37500000000000 26.982 > 12 45 Al 0.87500000000000 0.37500000000000 0.62500000000000 26.982 > 9 46 Al 0.62500000000000 0.12500000000000 0.62500000000000 26.982 > 10 47 Al 0.62500000000000 0.37500000000000 0.87500000000000 26.982 > 11 48 Al 0.87500000000000 0.12500000000000 0.87500000000000 26.982 > 12 *49 Zn 0.25000000000000 0.25000000000000 0.75000000000000 65.380 > 13 50 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 14 51 Zn 0.25000000000000 0.75000000000000 0.25000000000000 65.380 > 13 52 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 14 53 Zn 0.75000000000000 0.25000000000000 0.25000000000000 65.380 > 13 54 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 14 55 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 > 13 56 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.097565830000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.097565830000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.097565830000001 Atomic positions (fractional): *1 O 0.11095830662681 0.38904169337319 0.61095830662680 15.999 > 1 2 O 0.86095830662680 0.13904169337319 0.63904169337320 15.999 > 2 3 O 0.63904169337320 0.13904169337319 0.86095830662680 15.999 > 3 4 O 0.36095830662681 0.86095830662680 0.86095830662680 15.999 > 4 5 O 0.11095830662681 0.11095830662681 0.88904169337320 15.999 > 5 6 O 0.38904169337319 0.38904169337319 0.88904169337320 15.999 > 6 7 O 0.13904169337319 0.86095830662680 0.63904169337320 15.999 > 7 8 O 0.38904169337319 0.11095830662681 0.61095830662680 15.999 > 8 9 O 0.11095830662681 0.88904169337320 0.11095830662681 15.999 > 1 10 O 0.86095830662680 0.63904169337320 0.13904169337319 15.999 > 2 11 O 0.63904169337320 0.63904169337320 0.36095830662681 15.999 > 3 12 O 0.36095830662681 0.36095830662681 0.36095830662681 15.999 > 4 13 O 0.11095830662681 0.61095830662680 0.38904169337319 15.999 > 5 14 O 0.38904169337319 0.88904169337320 0.38904169337319 15.999 > 6 15 O 0.13904169337319 0.36095830662681 0.13904169337319 15.999 > 7 16 O 0.38904169337319 0.61095830662680 0.11095830662681 15.999 > 8 17 O 0.61095830662680 0.38904169337319 0.11095830662681 15.999 > 1 18 O 0.36095830662681 0.13904169337319 0.13904169337319 15.999 > 2 19 O 0.13904169337319 0.13904169337319 0.36095830662681 15.999 > 3 20 O 0.86095830662680 0.86095830662680 0.36095830662681 15.999 > 4 21 O 0.61095830662680 0.11095830662681 0.38904169337319 15.999 > 5 22 O 0.88904169337320 0.38904169337319 0.38904169337319 15.999 > 6 23 O 0.63904169337320 0.86095830662680 0.13904169337319 15.999 > 7 24 O 0.88904169337320 0.11095830662681 0.11095830662681 15.999 > 8 25 O 0.61095830662680 0.88904169337320 0.61095830662680 15.999 > 1 26 O 0.36095830662681 0.63904169337320 0.63904169337320 15.999 > 2 27 O 0.13904169337319 0.63904169337320 0.86095830662680 15.999 > 3 28 O 0.86095830662680 0.36095830662681 0.86095830662680 15.999 > 4 29 O 0.61095830662680 0.61095830662680 0.88904169337320 15.999 > 5 30 O 0.88904169337320 0.88904169337320 0.88904169337320 15.999 > 6 31 O 0.63904169337320 0.36095830662681 0.63904169337320 15.999 > 7 32 O 0.88904169337320 0.61095830662680 0.61095830662680 15.999 > 8 *33 Al 0.37500000000000 0.87500000000000 0.62500000000000 26.982 > 9 34 Al 0.12500000000000 0.62500000000000 0.62500000000000 26.982 > 10 35 Al 0.12500000000000 0.87500000000000 0.87500000000000 26.982 > 11 36 Al 0.37500000000000 0.62500000000000 0.87500000000000 26.982 > 12 37 Al 0.37500000000000 0.37500000000000 0.12500000000000 26.982 > 9 38 Al 0.12500000000000 0.12500000000000 0.12500000000000 26.982 > 10 39 Al 0.12500000000000 0.37500000000000 0.37500000000000 26.982 > 11 40 Al 0.37500000000000 0.12500000000000 0.37500000000000 26.982 > 12 41 Al 0.87500000000000 0.87500000000000 0.12500000000000 26.982 > 9 42 Al 0.62500000000000 0.62500000000000 0.12500000000000 26.982 > 10 43 Al 0.62500000000000 0.87500000000000 0.37500000000000 26.982 > 11 44 Al 0.87500000000000 0.62500000000000 0.37500000000000 26.982 > 12 45 Al 0.87500000000000 0.37500000000000 0.62500000000000 26.982 > 9 46 Al 0.62500000000000 0.12500000000000 0.62500000000000 26.982 > 10 47 Al 0.62500000000000 0.37500000000000 0.87500000000000 26.982 > 11 48 Al 0.87500000000000 0.12500000000000 0.87500000000000 26.982 > 12 *49 Zn 0.25000000000000 0.25000000000000 0.75000000000000 65.380 > 13 50 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 14 51 Zn 0.25000000000000 0.75000000000000 0.25000000000000 65.380 > 13 52 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 14 53 Zn 0.75000000000000 0.25000000000000 0.25000000000000 65.380 > 13 54 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 14 55 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 > 13 56 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4532910 0.0000000 0.0000000 0.0000000 3.4532910 0.0000000 0.0000000 0.0000000 3.4532910 -------------------------- Born effective charges -------------------------- 1 O -1.9630072 0.1303894 -0.1303894 0.1303894 -1.9630072 0.1303894 -0.1303894 0.1303894 -1.9630072 2 O -1.9630072 0.1303894 0.1303894 0.1303894 -1.9630072 -0.1303894 0.1303894 -0.1303894 -1.9630072 3 O -1.9630072 -0.1303894 0.1303894 -0.1303894 -1.9630072 0.1303894 0.1303894 0.1303894 -1.9630072 4 O -1.9630072 -0.1303894 -0.1303894 -0.1303894 -1.9630072 -0.1303894 -0.1303894 -0.1303894 -1.9630072 5 O -1.9630072 -0.1303894 0.1303894 -0.1303894 -1.9630072 0.1303894 0.1303894 0.1303894 -1.9630072 6 O -1.9630072 -0.1303894 -0.1303894 -0.1303894 -1.9630072 -0.1303894 -0.1303894 -0.1303894 -1.9630072 7 O -1.9630072 0.1303894 -0.1303894 0.1303894 -1.9630072 0.1303894 -0.1303894 0.1303894 -1.9630072 8 O -1.9630072 0.1303894 0.1303894 0.1303894 -1.9630072 -0.1303894 0.1303894 -0.1303894 -1.9630072 9 Al 2.8836397 0.1440532 -0.1440532 0.1440532 2.8836397 -0.1440532 -0.1440532 -0.1440532 2.8836397 10 Al 2.8836397 0.1440532 0.1440532 0.1440532 2.8836397 0.1440532 0.1440532 0.1440532 2.8836397 11 Al 2.8836397 -0.1440532 -0.1440532 -0.1440532 2.8836397 0.1440532 -0.1440532 0.1440532 2.8836397 12 Al 2.8836397 -0.1440532 0.1440532 -0.1440532 2.8836397 -0.1440532 0.1440532 -0.1440532 2.8836397 13 Zn 2.0847492 0.0000000 0.0000000 0.0000000 2.0847492 0.0000000 0.0000000 0.0000000 2.0847492 14 Zn 2.0847492 0.0000000 0.0000000 0.0000000 2.0847492 0.0000000 0.0000000 0.0000000 2.0847492 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 168/168 Permutation basis: 4641/4641 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 103 Number of blocks in projector: 103 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 47 Use standard eigh solver. Tree of FC basis block matrices: - (103, 98), data: False |-- (47, 44), data: True |-- (56, 54), data: True ----- Solver_atoms: 1 -- 56 / 56 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.014 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.015 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 168/168 Permutation basis: 4641/4641 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 103 Number of blocks in projector: 103 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 47 Use standard eigh solver. Tree of FC basis block matrices: - (103, 98), data: False |-- (47, 44), data: True |-- (56, 54), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:17:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:17:36]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.048782915000000 4.048782915000000 b 4.048782915000000 0.000000000000000 4.048782915000000 c 4.048782915000000 4.048782915000000 0.000000000000000 Atomic positions (fractional): 1 O 0.88904169337319 0.33287491988041 0.88904169337320 15.999 2 O 0.91712508011959 0.36095830662680 0.36095830662680 15.999 3 O 0.36095830662680 0.36095830662680 0.91712508011959 15.999 4 O 0.36095830662680 0.36095830662681 0.36095830662680 15.999 5 O 0.88904169337320 0.88904169337320 0.33287491988041 15.999 6 O 0.88904169337320 0.88904169337320 0.88904169337319 15.999 7 O 0.36095830662680 0.91712508011959 0.36095830662680 15.999 8 O 0.33287491988041 0.88904169337319 0.88904169337320 15.999 9 Al 0.12500000000000 0.12500000000000 0.62500000000000 26.982 10 Al 0.12500000000000 0.12500000000000 0.12500000000000 26.982 11 Al 0.62500000000000 0.12500000000000 0.12500000000000 26.982 12 Al 0.12500000000000 0.62500000000000 0.12500000000000 26.982 13 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 14 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.097565830000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.097565830000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.097565830000001 Atomic positions (fractional): 1 O 0.11095830662681 0.38904169337319 0.61095830662680 15.999 > 1 2 O 0.86095830662680 0.13904169337319 0.63904169337320 15.999 > 2 3 O 0.63904169337320 0.13904169337319 0.86095830662680 15.999 > 3 4 O 0.36095830662681 0.86095830662680 0.86095830662680 15.999 > 4 5 O 0.11095830662681 0.11095830662681 0.88904169337320 15.999 > 5 6 O 0.38904169337319 0.38904169337319 0.88904169337320 15.999 > 6 7 O 0.13904169337319 0.86095830662680 0.63904169337320 15.999 > 7 8 O 0.38904169337319 0.11095830662681 0.61095830662680 15.999 > 8 9 O 0.11095830662681 0.88904169337320 0.11095830662681 15.999 > 1 10 O 0.86095830662680 0.63904169337320 0.13904169337319 15.999 > 2 11 O 0.63904169337320 0.63904169337320 0.36095830662681 15.999 > 3 12 O 0.36095830662681 0.36095830662681 0.36095830662681 15.999 > 4 13 O 0.11095830662681 0.61095830662680 0.38904169337319 15.999 > 5 14 O 0.38904169337319 0.88904169337320 0.38904169337319 15.999 > 6 15 O 0.13904169337319 0.36095830662681 0.13904169337319 15.999 > 7 16 O 0.38904169337319 0.61095830662680 0.11095830662681 15.999 > 8 17 O 0.61095830662680 0.38904169337319 0.11095830662681 15.999 > 1 18 O 0.36095830662681 0.13904169337319 0.13904169337319 15.999 > 2 19 O 0.13904169337319 0.13904169337319 0.36095830662681 15.999 > 3 20 O 0.86095830662680 0.86095830662680 0.36095830662681 15.999 > 4 21 O 0.61095830662680 0.11095830662681 0.38904169337319 15.999 > 5 22 O 0.88904169337320 0.38904169337319 0.38904169337319 15.999 > 6 23 O 0.63904169337320 0.86095830662680 0.13904169337319 15.999 > 7 24 O 0.88904169337320 0.11095830662681 0.11095830662681 15.999 > 8 25 O 0.61095830662680 0.88904169337320 0.61095830662680 15.999 > 1 26 O 0.36095830662681 0.63904169337320 0.63904169337320 15.999 > 2 27 O 0.13904169337319 0.63904169337320 0.86095830662680 15.999 > 3 28 O 0.86095830662680 0.36095830662681 0.86095830662680 15.999 > 4 29 O 0.61095830662680 0.61095830662680 0.88904169337320 15.999 > 5 30 O 0.88904169337320 0.88904169337320 0.88904169337320 15.999 > 6 31 O 0.63904169337320 0.36095830662681 0.63904169337320 15.999 > 7 32 O 0.88904169337320 0.61095830662680 0.61095830662680 15.999 > 8 33 Al 0.37500000000000 0.87500000000000 0.62500000000000 26.982 > 33 34 Al 0.12500000000000 0.62500000000000 0.62500000000000 26.982 > 34 35 Al 0.12500000000000 0.87500000000000 0.87500000000000 26.982 > 35 36 Al 0.37500000000000 0.62500000000000 0.87500000000000 26.982 > 36 37 Al 0.37500000000000 0.37500000000000 0.12500000000000 26.982 > 33 38 Al 0.12500000000000 0.12500000000000 0.12500000000000 26.982 > 34 39 Al 0.12500000000000 0.37500000000000 0.37500000000000 26.982 > 35 40 Al 0.37500000000000 0.12500000000000 0.37500000000000 26.982 > 36 41 Al 0.87500000000000 0.87500000000000 0.12500000000000 26.982 > 33 42 Al 0.62500000000000 0.62500000000000 0.12500000000000 26.982 > 34 43 Al 0.62500000000000 0.87500000000000 0.37500000000000 26.982 > 35 44 Al 0.87500000000000 0.62500000000000 0.37500000000000 26.982 > 36 45 Al 0.87500000000000 0.37500000000000 0.62500000000000 26.982 > 33 46 Al 0.62500000000000 0.12500000000000 0.62500000000000 26.982 > 34 47 Al 0.62500000000000 0.37500000000000 0.87500000000000 26.982 > 35 48 Al 0.87500000000000 0.12500000000000 0.87500000000000 26.982 > 36 49 Zn 0.25000000000000 0.25000000000000 0.75000000000000 65.380 > 49 50 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 50 51 Zn 0.25000000000000 0.75000000000000 0.25000000000000 65.380 > 49 52 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 50 53 Zn 0.75000000000000 0.25000000000000 0.25000000000000 65.380 > 49 54 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 50 55 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 > 49 56 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 50 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4532910 0.0000000 0.0000000 0.0000000 3.4532910 0.0000000 0.0000000 0.0000000 3.4532910 -------------------------- Born effective charges -------------------------- 1 O -1.9630072 0.1303894 -0.1303894 0.1303894 -1.9630072 0.1303894 -0.1303894 0.1303894 -1.9630072 2 O -1.9630072 0.1303894 0.1303894 0.1303894 -1.9630072 -0.1303894 0.1303894 -0.1303894 -1.9630072 3 O -1.9630072 -0.1303894 0.1303894 -0.1303894 -1.9630072 0.1303894 0.1303894 0.1303894 -1.9630072 4 O -1.9630072 -0.1303894 -0.1303894 -0.1303894 -1.9630072 -0.1303894 -0.1303894 -0.1303894 -1.9630072 5 O -1.9630072 -0.1303894 0.1303894 -0.1303894 -1.9630072 0.1303894 0.1303894 0.1303894 -1.9630072 6 O -1.9630072 -0.1303894 -0.1303894 -0.1303894 -1.9630072 -0.1303894 -0.1303894 -0.1303894 -1.9630072 7 O -1.9630072 0.1303894 -0.1303894 0.1303894 -1.9630072 0.1303894 -0.1303894 0.1303894 -1.9630072 8 O -1.9630072 0.1303894 0.1303894 0.1303894 -1.9630072 -0.1303894 0.1303894 -0.1303894 -1.9630072 9 Al 2.8836397 0.1440532 -0.1440532 0.1440532 2.8836397 -0.1440532 -0.1440532 -0.1440532 2.8836397 10 Al 2.8836397 0.1440532 0.1440532 0.1440532 2.8836397 0.1440532 0.1440532 0.1440532 2.8836397 11 Al 2.8836397 -0.1440532 -0.1440532 -0.1440532 2.8836397 0.1440532 -0.1440532 0.1440532 2.8836397 12 Al 2.8836397 -0.1440532 0.1440532 -0.1440532 2.8836397 -0.1440532 0.1440532 -0.1440532 2.8836397 13 Zn 2.0847492 0.0000000 0.0000000 0.0000000 2.0847492 0.0000000 0.0000000 0.0000000 2.0847492 14 Zn 2.0847492 0.0000000 0.0000000 0.0000000 2.0847492 0.0000000 0.0000000 0.0000000 2.0847492 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000003 (xxx) 0.00000003 (xxx) 0.00000003 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:17:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:17:38]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.048782915000000 4.048782915000000 b 4.048782915000000 0.000000000000000 4.048782915000000 c 4.048782915000000 4.048782915000000 0.000000000000000 Atomic positions (fractional): 1 O 0.88904169337319 0.33287491988041 0.88904169337320 15.999 2 O 0.91712508011959 0.36095830662680 0.36095830662680 15.999 3 O 0.36095830662680 0.36095830662680 0.91712508011959 15.999 4 O 0.36095830662680 0.36095830662681 0.36095830662680 15.999 5 O 0.88904169337320 0.88904169337320 0.33287491988041 15.999 6 O 0.88904169337320 0.88904169337320 0.88904169337319 15.999 7 O 0.36095830662680 0.91712508011959 0.36095830662680 15.999 8 O 0.33287491988041 0.88904169337319 0.88904169337320 15.999 9 Al 0.12500000000000 0.12500000000000 0.62500000000000 26.982 10 Al 0.12500000000000 0.12500000000000 0.12500000000000 26.982 11 Al 0.62500000000000 0.12500000000000 0.12500000000000 26.982 12 Al 0.12500000000000 0.62500000000000 0.12500000000000 26.982 13 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 14 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.097565830000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.097565830000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.097565830000001 Atomic positions (fractional): 1 O 0.11095830662681 0.38904169337319 0.61095830662680 15.999 > 1 2 O 0.86095830662680 0.13904169337319 0.63904169337320 15.999 > 2 3 O 0.63904169337320 0.13904169337319 0.86095830662680 15.999 > 3 4 O 0.36095830662681 0.86095830662680 0.86095830662680 15.999 > 4 5 O 0.11095830662681 0.11095830662681 0.88904169337320 15.999 > 5 6 O 0.38904169337319 0.38904169337319 0.88904169337320 15.999 > 6 7 O 0.13904169337319 0.86095830662680 0.63904169337320 15.999 > 7 8 O 0.38904169337319 0.11095830662681 0.61095830662680 15.999 > 8 9 O 0.11095830662681 0.88904169337320 0.11095830662681 15.999 > 1 10 O 0.86095830662680 0.63904169337320 0.13904169337319 15.999 > 2 11 O 0.63904169337320 0.63904169337320 0.36095830662681 15.999 > 3 12 O 0.36095830662681 0.36095830662681 0.36095830662681 15.999 > 4 13 O 0.11095830662681 0.61095830662680 0.38904169337319 15.999 > 5 14 O 0.38904169337319 0.88904169337320 0.38904169337319 15.999 > 6 15 O 0.13904169337319 0.36095830662681 0.13904169337319 15.999 > 7 16 O 0.38904169337319 0.61095830662680 0.11095830662681 15.999 > 8 17 O 0.61095830662680 0.38904169337319 0.11095830662681 15.999 > 1 18 O 0.36095830662681 0.13904169337319 0.13904169337319 15.999 > 2 19 O 0.13904169337319 0.13904169337319 0.36095830662681 15.999 > 3 20 O 0.86095830662680 0.86095830662680 0.36095830662681 15.999 > 4 21 O 0.61095830662680 0.11095830662681 0.38904169337319 15.999 > 5 22 O 0.88904169337320 0.38904169337319 0.38904169337319 15.999 > 6 23 O 0.63904169337320 0.86095830662680 0.13904169337319 15.999 > 7 24 O 0.88904169337320 0.11095830662681 0.11095830662681 15.999 > 8 25 O 0.61095830662680 0.88904169337320 0.61095830662680 15.999 > 1 26 O 0.36095830662681 0.63904169337320 0.63904169337320 15.999 > 2 27 O 0.13904169337319 0.63904169337320 0.86095830662680 15.999 > 3 28 O 0.86095830662680 0.36095830662681 0.86095830662680 15.999 > 4 29 O 0.61095830662680 0.61095830662680 0.88904169337320 15.999 > 5 30 O 0.88904169337320 0.88904169337320 0.88904169337320 15.999 > 6 31 O 0.63904169337320 0.36095830662681 0.63904169337320 15.999 > 7 32 O 0.88904169337320 0.61095830662680 0.61095830662680 15.999 > 8 33 Al 0.37500000000000 0.87500000000000 0.62500000000000 26.982 > 33 34 Al 0.12500000000000 0.62500000000000 0.62500000000000 26.982 > 34 35 Al 0.12500000000000 0.87500000000000 0.87500000000000 26.982 > 35 36 Al 0.37500000000000 0.62500000000000 0.87500000000000 26.982 > 36 37 Al 0.37500000000000 0.37500000000000 0.12500000000000 26.982 > 33 38 Al 0.12500000000000 0.12500000000000 0.12500000000000 26.982 > 34 39 Al 0.12500000000000 0.37500000000000 0.37500000000000 26.982 > 35 40 Al 0.37500000000000 0.12500000000000 0.37500000000000 26.982 > 36 41 Al 0.87500000000000 0.87500000000000 0.12500000000000 26.982 > 33 42 Al 0.62500000000000 0.62500000000000 0.12500000000000 26.982 > 34 43 Al 0.62500000000000 0.87500000000000 0.37500000000000 26.982 > 35 44 Al 0.87500000000000 0.62500000000000 0.37500000000000 26.982 > 36 45 Al 0.87500000000000 0.37500000000000 0.62500000000000 26.982 > 33 46 Al 0.62500000000000 0.12500000000000 0.62500000000000 26.982 > 34 47 Al 0.62500000000000 0.37500000000000 0.87500000000000 26.982 > 35 48 Al 0.87500000000000 0.12500000000000 0.87500000000000 26.982 > 36 49 Zn 0.25000000000000 0.25000000000000 0.75000000000000 65.380 > 49 50 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 50 51 Zn 0.25000000000000 0.75000000000000 0.25000000000000 65.380 > 49 52 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 50 53 Zn 0.75000000000000 0.25000000000000 0.25000000000000 65.380 > 49 54 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 50 55 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 > 49 56 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 50 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.4532910 0.0000000 0.0000000 0.0000000 3.4532910 0.0000000 0.0000000 0.0000000 3.4532910 -------------------------- Born effective charges -------------------------- 1 O -1.9630072 0.1303894 -0.1303894 0.1303894 -1.9630072 0.1303894 -0.1303894 0.1303894 -1.9630072 2 O -1.9630072 0.1303894 0.1303894 0.1303894 -1.9630072 -0.1303894 0.1303894 -0.1303894 -1.9630072 3 O -1.9630072 -0.1303894 0.1303894 -0.1303894 -1.9630072 0.1303894 0.1303894 0.1303894 -1.9630072 4 O -1.9630072 -0.1303894 -0.1303894 -0.1303894 -1.9630072 -0.1303894 -0.1303894 -0.1303894 -1.9630072 5 O -1.9630072 -0.1303894 0.1303894 -0.1303894 -1.9630072 0.1303894 0.1303894 0.1303894 -1.9630072 6 O -1.9630072 -0.1303894 -0.1303894 -0.1303894 -1.9630072 -0.1303894 -0.1303894 -0.1303894 -1.9630072 7 O -1.9630072 0.1303894 -0.1303894 0.1303894 -1.9630072 0.1303894 -0.1303894 0.1303894 -1.9630072 8 O -1.9630072 0.1303894 0.1303894 0.1303894 -1.9630072 -0.1303894 0.1303894 -0.1303894 -1.9630072 9 Al 2.8836397 0.1440532 -0.1440532 0.1440532 2.8836397 -0.1440532 -0.1440532 -0.1440532 2.8836397 10 Al 2.8836397 0.1440532 0.1440532 0.1440532 2.8836397 0.1440532 0.1440532 0.1440532 2.8836397 11 Al 2.8836397 -0.1440532 -0.1440532 -0.1440532 2.8836397 0.1440532 -0.1440532 0.1440532 2.8836397 12 Al 2.8836397 -0.1440532 0.1440532 -0.1440532 2.8836397 -0.1440532 0.1440532 -0.1440532 2.8836397 13 Zn 2.0847492 0.0000000 0.0000000 0.0000000 2.0847492 0.0000000 0.0000000 0.0000000 2.0847492 14 Zn 2.0847492 0.0000000 0.0000000 0.0000000 2.0847492 0.0000000 0.0000000 0.0000000 2.0847492 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000003 (xxx) 0.00000003 (xxx) 0.00000003 (xxx) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 11 11 11 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.81, Number of G-points: 307, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/56) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-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 5.652 ( 0.000 -0.000 0.000) 0.000 5.652 ( 0.000 0.000 0.000) 0.000 5.652 ( 0.000 -0.000 0.000) 0.000 6.431 ( -0.000 0.000 -0.000) 0.000 6.431 ( 0.000 -0.000 0.000) 0.000 6.431 ( -0.000 0.000 -0.000) 0.000 7.355 ( 0.000 -0.000 0.000) 0.000 7.355 ( 0.000 0.000 0.000) 0.000 7.355 ( 0.000 -0.000 0.000) 0.000 10.676 ( -0.000 0.000 -0.000) 0.000 10.676 ( 0.000 0.000 -0.000) 0.000 10.676 ( 0.000 -0.000 0.000) 0.000 11.620 ( 0.000 0.000 0.000) 0.000 11.620 ( -0.000 0.000 0.000) 0.000 12.373 ( 0.000 -0.000 -0.000) 0.000 12.373 ( 0.000 0.000 0.000) 0.000 13.930 ( 0.000 0.000 0.000) 0.000 13.930 ( -0.000 0.000 0.000) 0.000 13.930 ( -0.000 0.000 0.000) 0.000 14.330 ( -0.000 0.000 0.000) 0.000 14.330 ( -0.000 0.000 0.000) 0.000 14.330 ( 0.000 0.000 -0.000) 0.000 14.868 ( -0.000 0.000 0.000) 0.000 14.868 ( 0.000 -0.000 0.000) 0.000 14.868 ( 0.000 -0.000 -0.000) 0.000 16.001 ( 0.000 -0.000 -0.000) 0.000 16.001 ( -0.000 0.000 -0.000) 0.000 16.001 ( -0.000 0.000 0.000) 0.000 17.521 ( 0.000 -0.000 0.000) 0.000 17.521 ( -0.000 0.000 0.000) 0.000 19.134 ( -0.000 0.000 -0.000) 0.000 19.134 ( 0.000 -0.000 0.000) 0.000 19.134 ( 0.000 0.000 0.000) 0.000 19.368 ( -0.000 0.000 -0.000) 0.000 19.368 ( 0.000 0.000 -0.000) 0.000 19.368 ( 0.000 0.000 -0.000) 0.000 19.629 ( 0.000 0.000 0.000) 0.000 22.383 ( 0.000 0.000 0.000) 0.000 22.612 ( -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: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( -25.160 25.160 25.160) 43.579 0.866 ( -25.160 25.160 25.160) 43.579 1.754 ( -50.987 50.987 50.987) 88.312 5.580 ( 4.097 -4.097 -4.097) 7.097 5.580 ( 4.097 -4.097 -4.097) 7.097 5.657 ( -0.281 0.281 0.281) 0.487 6.473 ( -2.225 2.225 2.225) 3.854 6.473 ( -2.225 2.225 2.225) 3.854 6.817 ( -6.159 6.159 6.159) 10.669 7.324 ( 1.759 -1.759 -1.759) 3.047 7.471 ( -6.903 6.903 6.903) 11.956 7.471 ( -6.903 6.903 6.903) 11.956 10.717 ( -2.128 2.128 2.128) 3.685 10.717 ( -2.128 2.128 2.128) 3.685 10.763 ( -4.996 4.996 4.996) 8.654 11.640 ( -1.202 1.202 1.202) 2.082 11.640 ( -1.202 1.202 1.202) 2.082 12.406 ( -2.077 2.077 2.077) 3.598 12.406 ( -2.077 2.077 2.077) 3.598 13.905 ( 1.499 -1.499 -1.499) 2.597 13.963 ( -1.844 1.844 1.844) 3.193 13.963 ( -1.844 1.844 1.844) 3.193 14.346 ( -0.955 0.955 0.955) 1.654 14.346 ( -0.955 0.955 0.955) 1.654 14.722 ( 8.577 -8.577 -8.577) 14.856 14.911 ( -2.330 2.330 2.330) 4.036 14.911 ( -2.330 2.330 2.330) 4.036 15.540 ( -3.593 3.593 3.593) 6.223 15.980 ( 1.125 -1.125 -1.125) 1.949 15.980 ( 1.125 -1.125 -1.125) 1.949 17.486 ( 2.027 -2.027 -2.027) 3.511 17.486 ( 2.027 -2.027 -2.027) 3.511 18.147 ( 4.602 -4.602 -4.602) 7.971 18.934 ( 6.496 -6.496 -6.496) 11.251 19.025 ( 5.404 -5.404 -5.404) 9.361 19.025 ( 5.404 -5.404 -5.404) 9.361 19.400 ( -0.924 0.924 0.924) 1.600 19.400 ( -0.924 0.924 0.924) 1.600 19.900 ( -11.581 11.581 11.581) 20.059 22.366 ( 1.027 -1.027 -1.027) 1.778 22.624 ( -0.678 0.678 0.678) 1.174 24.083 ( 1.776 -1.776 -1.776) 3.076 ======================= Grid point 2 (3/56) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.679 ( -22.965 22.965 22.965) 39.776 1.679 ( -22.965 22.965 22.965) 39.776 3.387 ( -45.048 45.048 45.048) 78.025 5.389 ( 7.078 -7.078 -7.078) 12.260 5.389 ( 7.078 -7.078 -7.078) 12.260 5.670 ( -0.502 0.502 0.502) 0.869 6.556 ( -2.381 2.381 2.381) 4.124 6.556 ( -2.381 2.381 2.381) 4.124 7.138 ( -13.213 13.213 13.213) 22.885 7.246 ( 2.665 -2.665 -2.665) 4.617 7.818 ( -13.569 13.569 13.569) 23.502 7.818 ( -13.569 13.569 13.569) 23.502 10.784 ( -1.193 1.193 1.193) 2.067 10.784 ( -1.193 1.193 1.193) 2.067 10.995 ( -8.463 8.463 8.463) 14.658 11.704 ( -2.674 2.674 2.674) 4.631 11.704 ( -2.674 2.674 2.674) 4.631 12.524 ( -4.974 4.974 4.974) 8.614 12.524 ( -4.974 4.974 4.974) 8.614 13.830 ( 2.893 -2.893 -2.893) 5.010 14.042 ( -2.665 2.665 2.665) 4.617 14.042 ( -2.665 2.665 2.665) 4.617 14.295 ( 16.754 -16.754 -16.754) 29.019 14.391 ( -1.555 1.555 1.555) 2.694 14.391 ( -1.555 1.555 1.555) 2.694 14.998 ( -2.225 2.225 2.225) 3.853 14.998 ( -2.225 2.225 2.225) 3.853 15.705 ( -5.978 5.978 5.978) 10.354 15.948 ( 0.180 -0.180 -0.180) 0.312 15.948 ( 0.180 -0.180 -0.180) 0.312 17.387 ( 3.812 -3.812 -3.812) 6.602 17.387 ( 3.812 -3.812 -3.812) 6.602 17.862 ( 11.727 -11.727 -11.727) 20.312 18.820 ( 6.323 -6.323 -6.323) 10.951 18.820 ( 6.323 -6.323 -6.323) 10.951 18.862 ( -2.179 2.179 2.179) 3.774 19.394 ( 1.397 -1.397 -1.397) 2.420 19.394 ( 1.397 -1.397 -1.397) 2.420 20.287 ( -10.799 10.799 10.799) 18.704 22.313 ( 2.062 -2.062 -2.062) 3.572 22.654 ( -1.006 1.006 1.006) 1.742 24.001 ( 2.947 -2.947 -2.947) 5.104 ======================= Grid point 3 (4/56) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.402 ( -19.854 19.854 19.854) 34.389 2.402 ( -19.854 19.854 19.854) 34.389 4.704 ( -31.555 31.555 31.555) 54.655 5.116 ( 8.904 -8.904 -8.904) 15.423 5.116 ( 8.904 -8.904 -8.904) 15.423 5.700 ( -1.770 1.770 1.770) 3.066 6.621 ( -1.443 1.443 1.443) 2.499 6.621 ( -1.443 1.443 1.443) 2.499 7.156 ( 2.575 -2.575 -2.575) 4.460 7.739 ( -22.941 22.941 22.941) 39.735 8.360 ( -18.091 18.091 18.091) 31.335 8.360 ( -18.091 18.091 18.091) 31.335 10.760 ( 2.963 -2.963 -2.963) 5.133 10.760 ( 2.963 -2.963 -2.963) 5.133 11.307 ( -9.616 9.616 9.616) 16.656 11.822 ( -4.233 4.233 4.233) 7.332 11.822 ( -4.233 4.233 4.233) 7.332 12.732 ( -7.002 7.002 7.002) 12.128 12.732 ( -7.002 7.002 7.002) 12.128 13.602 ( 24.178 -24.178 -24.178) 41.878 13.714 ( 3.908 -3.908 -3.908) 6.769 14.135 ( -2.753 2.753 2.753) 4.768 14.135 ( -2.753 2.753 2.753) 4.768 14.437 ( -0.913 0.913 0.913) 1.581 14.437 ( -0.913 0.913 0.913) 1.581 15.021 ( 1.046 -1.046 -1.046) 1.812 15.021 ( 1.046 -1.046 -1.046) 1.812 15.928 ( -7.014 7.014 7.014) 12.148 16.008 ( -4.010 4.010 4.010) 6.945 16.008 ( -4.010 4.010 4.010) 6.945 17.231 ( 5.460 -5.460 -5.460) 9.456 17.231 ( 5.460 -5.460 -5.460) 9.456 17.430 ( 13.055 -13.055 -13.055) 22.612 18.628 ( 4.717 -4.717 -4.717) 8.171 18.628 ( 4.717 -4.717 -4.717) 8.171 19.026 ( -6.698 6.698 6.698) 11.602 19.305 ( 3.782 -3.782 -3.782) 6.550 19.305 ( 3.782 -3.782 -3.782) 6.550 20.606 ( -7.900 7.900 7.900) 13.684 22.231 ( 2.701 -2.701 -2.701) 4.678 22.686 ( -0.845 0.845 0.845) 1.463 23.896 ( 3.112 -3.112 -3.112) 5.391 ======================= Grid point 4 (5/56) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.006 ( -15.762 15.762 15.762) 27.301 3.006 ( -15.762 15.762 15.762) 27.301 4.803 ( 9.389 -9.389 -9.389) 16.263 4.803 ( 9.389 -9.389 -9.389) 16.263 5.388 ( -8.464 8.464 8.464) 14.659 5.870 ( -9.047 9.047 9.047) 15.670 6.655 ( -0.613 0.613 0.613) 1.062 6.655 ( -0.613 0.613 0.613) 1.062 7.081 ( 1.787 -1.787 -1.787) 3.096 8.678 ( -31.733 31.733 31.733) 54.964 8.995 ( -18.940 18.940 18.940) 32.805 8.995 ( -18.940 18.940 18.940) 32.805 10.579 ( 7.703 -7.703 -7.703) 13.341 10.579 ( 7.703 -7.703 -7.703) 13.341 11.612 ( -8.039 8.039 8.039) 13.924 11.973 ( -4.377 4.377 4.377) 7.580 11.973 ( -4.377 4.377 4.377) 7.580 12.692 ( 29.229 -29.229 -29.229) 50.627 12.955 ( -5.558 5.558 5.558) 9.626 12.955 ( -5.558 5.558 5.558) 9.626 13.579 ( 3.879 -3.879 -3.879) 6.719 14.224 ( -2.440 2.440 2.440) 4.226 14.224 ( -2.440 2.440 2.440) 4.226 14.440 ( 0.677 -0.677 -0.677) 1.172 14.440 ( 0.677 -0.677 -0.677) 1.172 14.956 ( 2.126 -2.126 -2.126) 3.682 14.956 ( 2.126 -2.126 -2.126) 3.682 16.165 ( -6.970 6.970 6.970) 12.072 16.202 ( -6.960 6.960 6.960) 12.056 16.202 ( -6.960 6.960 6.960) 12.056 17.018 ( 11.090 -11.090 -11.090) 19.208 17.021 ( 6.860 -6.860 -6.860) 11.881 17.021 ( 6.860 -6.860 -6.860) 11.881 18.522 ( 1.471 -1.471 -1.471) 2.548 18.522 ( 1.471 -1.471 -1.471) 2.548 19.154 ( 4.863 -4.863 -4.863) 8.423 19.154 ( 4.863 -4.863 -4.863) 8.423 19.267 ( -6.965 6.965 6.965) 12.064 20.807 ( -4.010 4.010 4.010) 6.946 22.145 ( 2.197 -2.197 -2.197) 3.805 22.707 ( -0.387 0.387 0.387) 0.671 23.803 ( 2.274 -2.274 -2.274) 3.939 ======================= Grid point 5 (6/56) ======================= q-point: ( 0.45 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.423 ( -7.692 7.692 7.692) 13.322 3.423 ( -7.692 7.692 7.692) 13.322 4.529 ( 5.604 -5.604 -5.604) 9.706 4.529 ( 5.604 -5.604 -5.604) 9.706 5.496 ( -0.713 0.713 0.713) 1.236 6.132 ( -4.410 4.410 4.410) 7.638 6.667 ( -0.149 0.149 0.149) 0.258 6.667 ( -0.149 0.149 0.149) 0.258 7.039 ( 0.633 -0.633 -0.633) 1.096 9.575 ( -13.701 13.701 13.701) 23.731 9.575 ( -13.701 13.701 13.701) 23.731 9.710 ( -24.495 24.495 24.495) 42.426 10.266 ( 9.498 -9.498 -9.498) 16.452 10.266 ( 9.498 -9.498 -9.498) 16.452 11.743 ( 22.828 -22.828 -22.828) 39.540 11.812 ( -3.298 3.298 3.298) 5.712 12.088 ( -2.016 2.016 2.016) 3.492 12.088 ( -2.016 2.016 2.016) 3.492 13.078 ( -1.733 1.733 1.733) 3.001 13.078 ( -1.733 1.733 1.733) 3.001 13.477 ( 1.785 -1.785 -1.785) 3.092 14.286 ( -1.011 1.011 1.011) 1.751 14.286 ( -1.011 1.011 1.011) 1.751 14.412 ( 0.557 -0.557 -0.557) 0.965 14.412 ( 0.557 -0.557 -0.557) 0.965 14.906 ( 0.729 -0.729 -0.729) 1.262 14.906 ( 0.729 -0.729 -0.729) 1.262 16.392 ( -6.241 6.241 6.241) 10.809 16.437 ( -6.106 6.106 6.106) 10.576 16.437 ( -6.106 6.106 6.106) 10.576 16.696 ( 7.692 -7.692 -7.692) 13.323 16.790 ( 6.084 -6.084 -6.084) 10.538 16.790 ( 6.084 -6.084 -6.084) 10.538 18.514 ( -0.447 0.447 0.447) 0.774 18.514 ( -0.447 0.447 0.447) 0.774 19.014 ( 2.721 -2.721 -2.721) 4.713 19.014 ( 2.721 -2.721 -2.721) 4.713 19.448 ( -3.102 3.102 3.102) 5.372 20.884 ( -0.883 0.883 0.883) 1.530 22.094 ( 0.746 -0.746 -0.746) 1.293 22.714 ( -0.063 0.063 0.063) 0.109 23.750 ( 0.817 -0.817 -0.817) 1.415 ======================= Grid point 12 (7/56) ======================= q-point: ( 0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( -0.000 0.000 51.735) 51.735 1.190 ( -0.000 0.000 51.735) 51.735 1.807 ( -0.000 0.000 78.827) 78.827 5.576 ( 0.000 -0.000 -6.351) 6.351 5.576 ( 0.000 -0.000 -6.351) 6.351 5.591 ( 0.000 -0.000 -4.816) 4.816 6.519 ( -0.000 0.000 7.030) 7.030 6.519 ( -0.000 0.000 7.030) 7.030 6.781 ( -0.000 0.000 6.023) 6.023 7.445 ( -0.000 0.000 7.940) 7.940 7.446 ( -0.000 0.000 8.606) 8.606 7.446 ( -0.000 0.000 8.606) 8.606 10.656 ( 0.000 -0.000 -2.040) 2.040 10.801 ( -0.000 0.000 10.639) 10.639 10.801 ( -0.000 0.000 10.639) 10.639 11.609 ( 0.000 -0.000 -0.808) 0.808 11.676 ( -0.000 0.000 4.111) 4.111 12.345 ( 0.000 -0.000 -2.389) 2.389 12.527 ( -0.000 0.000 13.418) 13.418 13.902 ( 0.000 -0.000 -2.505) 2.505 13.902 ( 0.000 -0.000 -2.505) 2.505 14.044 ( -0.000 0.000 9.802) 9.802 14.328 ( 0.000 -0.000 -0.857) 0.857 14.328 ( 0.000 -0.000 -0.857) 0.857 14.822 ( 0.000 -0.000 -4.072) 4.072 14.822 ( 0.000 -0.000 -4.072) 4.072 14.971 ( -0.000 0.000 8.934) 8.934 15.417 ( 0.000 -0.000 -5.173) 5.173 16.058 ( -0.000 0.000 5.639) 5.639 16.058 ( -0.000 0.000 5.639) 5.639 17.468 ( 0.000 -0.000 -4.708) 4.708 17.479 ( 0.000 -0.000 -3.779) 3.779 18.269 ( -0.000 0.000 5.232) 5.232 18.751 ( 0.000 -0.000 -24.055) 24.055 18.888 ( 0.000 -0.000 -14.640) 14.640 18.888 ( 0.000 -0.000 -14.640) 14.640 19.544 ( -0.000 0.000 8.502) 8.502 19.544 ( -0.000 0.000 8.502) 8.502 19.937 ( -0.000 0.000 17.884) 17.884 22.361 ( 0.000 -0.000 -1.912) 1.912 22.627 ( -0.000 0.000 1.187) 1.187 23.982 ( 0.000 -0.000 -11.727) 11.727 ======================= Grid point 13 (8/56) ======================= q-point: ( 0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.723 ( -1.849 1.849 48.399) 48.469 1.845 ( -7.459 7.459 45.837) 47.035 3.098 ( -31.738 31.738 62.539) 76.979 5.442 ( 4.457 -4.457 -7.189) 9.561 5.443 ( 4.345 -4.345 -8.302) 10.329 5.583 ( -3.647 3.647 -5.605) 7.616 6.603 ( -0.002 0.002 7.010) 7.010 6.611 ( 0.454 -0.454 9.942) 9.963 6.930 ( -8.166 8.166 4.993) 12.581 7.374 ( 7.262 -7.262 6.620) 12.218 7.693 ( -9.049 9.049 16.270) 20.700 7.805 ( -11.492 11.492 19.629) 25.484 10.655 ( -2.501 2.501 -4.770) 5.938 10.929 ( 1.298 -1.298 12.928) 13.057 10.981 ( -3.587 3.587 13.525) 14.445 11.633 ( -2.741 2.741 0.029) 3.876 11.728 ( -0.781 0.781 3.740) 3.900 12.362 ( -4.309 4.309 -2.728) 6.677 12.688 ( 1.208 -1.208 19.080) 19.157 13.846 ( 1.785 -1.785 -3.819) 4.578 13.903 ( -3.022 3.022 -3.919) 5.799 14.173 ( 0.345 -0.345 12.785) 12.795 14.289 ( 2.338 -2.338 -9.315) 9.884 14.325 ( -1.879 1.879 -3.245) 4.195 14.613 ( 10.714 -10.714 -0.219) 15.153 14.804 ( -2.948 2.948 -5.924) 7.243 15.133 ( -2.115 2.115 12.367) 12.724 15.457 ( -8.590 8.590 -8.812) 15.008 16.056 ( 6.324 -6.324 10.603) 13.871 16.125 ( 1.777 -1.777 10.639) 10.931 17.380 ( 1.912 -1.912 -7.073) 7.572 17.406 ( 1.643 -1.643 -5.791) 6.240 18.091 ( 16.456 -16.456 -4.801) 23.763 18.505 ( -6.117 6.117 -12.834) 15.477 18.712 ( 1.116 -1.116 -13.770) 13.860 19.009 ( -14.038 14.038 -15.002) 24.883 19.393 ( 15.808 -15.808 9.835) 24.423 19.582 ( 3.530 -3.530 5.165) 7.183 20.244 ( -7.364 7.364 14.779) 18.080 22.324 ( 1.035 -1.035 -2.535) 2.927 22.648 ( -0.588 0.588 1.209) 1.468 23.873 ( -3.563 3.563 -16.256) 17.019 ======================= Grid point 14 (9/56) ======================= q-point: ( 0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.343 ( -7.926 7.926 40.270) 41.801 2.505 ( -8.722 8.722 38.294) 40.232 4.407 ( -29.477 29.477 41.765) 59.010 5.205 ( 7.632 -7.632 -9.486) 14.370 5.232 ( 7.540 -7.540 -5.381) 11.943 5.618 ( -4.428 4.428 -3.897) 7.375 6.666 ( 0.584 -0.584 5.134) 5.200 6.698 ( 2.490 -2.490 11.387) 11.919 7.280 ( 7.255 -7.255 6.118) 11.946 7.315 ( -22.161 22.161 4.540) 31.668 8.187 ( -13.724 13.724 25.171) 31.784 8.377 ( -14.506 14.506 28.568) 35.171 10.615 ( -0.729 0.729 -10.491) 10.541 10.985 ( 5.860 -5.860 9.490) 12.599 11.248 ( -6.425 6.425 13.183) 16.011 11.739 ( -5.245 5.245 2.652) 7.877 11.805 ( -2.740 2.740 3.372) 5.137 12.480 ( -8.747 8.747 -2.674) 12.656 12.909 ( 0.063 -0.063 21.811) 21.811 13.739 ( 3.091 -3.091 -5.239) 6.823 13.837 ( 18.463 -18.463 -21.785) 34.006 13.947 ( -4.500 4.500 -5.024) 8.107 14.249 ( -0.590 0.590 -2.228) 2.379 14.382 ( -1.290 1.290 8.629) 8.820 14.536 ( 2.568 -2.568 7.299) 8.152 14.807 ( -3.423 3.423 -6.417) 8.038 15.235 ( 3.115 -3.115 3.674) 5.737 15.613 ( -12.124 12.124 -2.749) 17.365 16.072 ( 3.784 -3.784 13.355) 14.388 16.235 ( 1.870 -1.870 16.773) 16.980 17.223 ( 3.634 -3.634 -9.641) 10.925 17.278 ( 2.942 -2.942 -8.051) 9.062 17.630 ( 15.642 -15.642 -8.679) 23.763 18.548 ( 0.865 -0.865 -10.605) 10.676 18.563 ( -5.255 5.255 -5.712) 9.373 19.071 ( -4.165 4.165 -12.217) 13.563 19.223 ( 6.858 -6.858 11.350) 14.930 19.503 ( 6.464 -6.464 0.880) 9.184 20.548 ( -6.742 6.742 10.328) 14.056 22.258 ( 2.175 -2.175 -2.636) 4.051 22.676 ( -0.813 0.813 0.660) 1.326 23.766 ( -3.999 3.999 -17.723) 18.603 ======================= Grid point 15 (10/56) ======================= q-point: ( 0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.950 ( -8.513 8.513 33.852) 35.930 3.078 ( -7.495 7.495 30.579) 32.364 4.900 ( 9.386 -9.386 -10.039) 16.642 4.944 ( 7.983 -7.983 -4.211) 12.049 5.270 ( -11.640 11.640 14.139) 21.700 5.739 ( -8.499 8.499 3.345) 12.476 6.694 ( 0.996 -0.996 3.291) 3.580 6.764 ( 3.576 -3.576 12.794) 13.757 7.195 ( 6.531 -6.531 6.689) 11.404 8.022 ( -34.511 34.511 5.397) 49.103 8.860 ( -16.702 16.702 33.508) 40.996 9.054 ( -14.189 14.189 32.387) 38.100 10.437 ( 2.644 -2.644 -17.218) 17.619 10.858 ( 10.888 -10.888 1.084) 15.436 11.544 ( -7.279 7.279 10.805) 14.923 11.908 ( -5.594 5.594 4.599) 9.150 11.926 ( -4.198 4.198 3.646) 6.967 12.674 ( -11.105 11.105 -3.635) 16.120 13.039 ( 25.597 -25.597 -22.167) 42.447 13.130 ( 3.180 -3.180 14.730) 15.402 13.597 ( 3.469 -3.469 -6.389) 8.055 14.042 ( -7.004 7.004 -1.299) 9.990 14.200 ( -3.300 3.300 -12.124) 12.991 14.516 ( 2.197 -2.197 15.108) 15.424 14.554 ( 3.368 -3.368 5.621) 7.368 14.814 ( -2.671 2.671 -4.390) 5.791 15.117 ( 5.692 -5.692 -2.903) 8.557 15.901 ( -12.297 12.297 2.217) 17.531 16.175 ( -0.676 0.676 10.325) 10.369 16.414 ( 1.226 -1.226 20.652) 20.724 17.004 ( 4.884 -4.884 -11.970) 13.820 17.078 ( 5.354 -5.354 -11.284) 13.589 17.244 ( 12.886 -12.886 -1.809) 18.313 18.452 ( -0.903 0.903 -6.067) 6.200 18.554 ( 0.920 -0.920 -3.197) 3.451 19.024 ( -2.094 2.094 -6.540) 7.179 19.301 ( -1.264 1.264 10.665) 10.813 19.322 ( 7.899 -7.899 -3.514) 11.711 20.762 ( -4.459 4.459 4.844) 7.952 22.177 ( 2.516 -2.516 -1.761) 3.970 22.695 ( -0.685 0.685 -0.274) 1.007 23.664 ( -4.712 4.712 -17.282) 18.522 ======================= Grid point 16 (11/56) ======================= q-point: ( 0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.461 ( -4.965 4.965 28.621) 29.469 3.495 ( -2.845 2.845 20.043) 20.443 4.594 ( 7.529 -7.529 -7.480) 13.013 4.687 ( 10.305 -10.305 -1.325) 14.634 5.457 ( -2.625 2.625 -0.558) 3.755 5.995 ( -8.277 8.277 0.541) 11.718 6.699 ( 1.077 -1.077 1.860) 2.404 6.825 ( 5.186 -5.186 15.211) 16.886 7.142 ( 5.477 -5.477 8.001) 11.136 8.872 ( -35.505 35.505 0.524) 50.215 9.661 ( -7.327 7.327 22.837) 25.077 9.661 ( -17.615 17.615 35.546) 43.406 10.152 ( 2.211 -2.211 -15.236) 15.554 10.514 ( 14.570 -14.570 -11.528) 23.611 11.781 ( -4.477 4.477 6.211) 8.869 12.054 ( -3.018 3.018 2.938) 5.181 12.059 ( -3.092 3.092 3.293) 5.474 12.156 ( 28.867 -28.867 -14.580) 43.349 12.877 ( -10.463 10.463 -3.737) 15.261 13.172 ( 3.930 -3.930 2.792) 6.220 13.458 ( 1.860 -1.860 -6.584) 7.090 14.168 ( -5.835 5.835 -10.366) 13.250 14.214 ( -5.206 5.206 3.933) 8.347 14.498 ( 4.702 -4.702 2.798) 7.215 14.589 ( 6.016 -6.016 12.969) 15.511 14.833 ( -2.119 2.119 -1.770) 3.480 14.983 ( 3.968 -3.968 -0.555) 5.639 16.159 ( -10.890 10.890 -4.279) 15.984 16.339 ( -5.154 5.154 8.117) 10.909 16.616 ( 2.672 -2.672 18.391) 18.775 16.760 ( 3.553 -3.553 -9.883) 11.087 16.828 ( 7.768 -7.768 -4.854) 12.010 16.984 ( 10.090 -10.090 0.427) 14.276 18.452 ( -2.871 2.871 -2.107) 4.574 18.501 ( 0.227 -0.227 -3.277) 3.293 19.012 ( 0.211 -0.211 1.583) 1.610 19.095 ( 6.449 -6.449 -6.784) 11.366 19.463 ( -2.000 2.000 8.562) 9.017 20.858 ( -1.927 1.927 0.118) 2.727 22.119 ( 1.687 -1.687 0.111) 2.388 22.701 ( -0.562 0.562 -1.053) 1.320 23.598 ( -5.964 5.964 -15.673) 17.798 ======================= Grid point 17 (12/56) ======================= q-point: (-0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.547 ( 9.521 -9.521 0.063) 13.465 3.727 ( 8.688 -8.688 20.140) 23.593 4.507 ( -2.397 2.397 4.839) 5.908 4.543 ( 1.941 -1.941 6.128) 6.715 5.475 ( -0.905 0.905 -2.427) 2.744 6.068 ( -2.121 2.121 -8.301) 8.826 6.691 ( 0.964 -0.964 0.903) 1.635 6.856 ( 7.531 -7.531 15.317) 18.656 7.130 ( 4.343 -4.343 9.512) 11.323 9.505 ( 9.878 -9.878 -25.404) 28.992 9.530 ( -16.852 16.852 -3.739) 24.124 9.856 ( 8.885 -8.885 -28.628) 31.264 10.223 ( 8.923 -8.923 10.341) 16.315 10.368 ( -7.310 7.310 23.225) 25.422 11.748 ( 0.286 -0.286 21.895) 21.899 11.849 ( 1.409 -1.409 -1.099) 2.275 12.096 ( 1.097 -1.097 -0.887) 1.787 12.115 ( 0.620 -0.620 1.036) 1.357 13.050 ( 3.708 -3.708 -7.354) 9.032 13.054 ( -6.641 6.641 -0.035) 9.392 13.395 ( -2.593 2.593 -4.991) 6.194 14.227 ( -5.117 5.117 -3.626) 8.095 14.251 ( 0.250 -0.250 -5.209) 5.221 14.505 ( 1.753 -1.753 9.413) 9.734 14.538 ( 7.417 -7.417 7.128) 12.682 14.872 ( -2.497 2.497 -0.164) 3.536 14.914 ( 2.587 -2.587 0.325) 3.673 16.299 ( -7.256 7.256 -6.893) 12.361 16.460 ( 7.411 -7.411 -8.735) 13.644 16.567 ( -9.471 9.471 1.408) 13.468 16.601 ( 8.973 -8.973 -3.275) 13.105 16.855 ( 5.786 -5.786 11.993) 14.519 16.868 ( -1.171 1.171 16.109) 16.194 18.458 ( -0.670 0.670 -5.636) 5.716 18.504 ( -2.146 2.146 -0.264) 3.046 18.930 ( 0.064 -0.064 -7.100) 7.100 19.074 ( -0.255 0.255 9.389) 9.396 19.527 ( 2.956 -2.956 3.538) 5.477 20.876 ( -0.591 0.591 -1.117) 1.395 22.105 ( 0.500 -0.500 1.652) 1.797 22.701 ( -0.611 0.611 -1.157) 1.444 23.584 ( -7.374 7.374 -13.477) 17.041 ======================= Grid point 18 (13/56) ======================= q-point: (-0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.159 ( 17.017 -17.017 -11.357) 26.611 3.517 ( 23.136 -23.136 11.848) 34.798 4.724 ( -7.561 7.561 9.271) 14.152 4.738 ( -6.696 6.696 12.986) 16.071 5.431 ( 2.335 -2.335 -5.161) 6.127 5.908 ( 5.136 -5.136 -13.085) 14.965 6.676 ( 1.071 -1.071 0.380) 1.562 6.833 ( 8.535 -8.535 13.219) 17.900 7.159 ( 3.207 -3.207 10.593) 11.523 8.823 ( 25.236 -25.236 -41.300) 54.585 8.927 ( 12.240 -12.240 -30.437) 35.015 9.707 ( 28.938 -28.938 5.038) 41.234 10.176 ( -18.218 18.218 -5.040) 26.253 10.735 ( -2.893 2.893 20.218) 20.628 11.705 ( 6.750 -6.750 -6.831) 11.738 12.008 ( 3.605 -3.605 -3.887) 6.411 12.042 ( 5.072 -5.072 -1.918) 7.424 12.443 ( -23.618 23.618 33.554) 47.345 12.866 ( 3.115 -3.115 -11.372) 12.196 13.125 ( 2.244 -2.244 2.082) 3.795 13.470 ( -7.021 7.021 -1.963) 10.121 14.200 ( 4.525 -4.525 -3.162) 7.138 14.207 ( -3.814 3.814 -7.783) 9.469 14.514 ( 1.083 -1.083 5.615) 5.820 14.522 ( 5.632 -5.632 7.309) 10.811 14.863 ( 1.161 -1.161 -1.962) 2.559 14.970 ( -5.798 5.798 2.857) 8.684 16.178 ( 8.610 -8.610 -9.543) 15.471 16.256 ( 7.136 -7.136 -5.189) 11.348 16.412 ( 2.539 -2.539 -1.411) 3.858 16.808 ( -11.182 11.182 0.028) 15.814 16.997 ( -2.602 2.602 17.595) 17.975 17.066 ( -2.021 2.021 12.092) 12.425 18.414 ( -1.923 1.923 -6.869) 7.388 18.542 ( -1.426 1.426 2.075) 2.894 18.945 ( -6.852 6.852 -5.862) 11.326 19.198 ( -0.838 0.838 6.885) 6.986 19.436 ( 6.750 -6.750 3.704) 10.239 20.850 ( 2.326 -2.326 -1.204) 3.503 22.135 ( -1.027 1.027 2.692) 3.059 22.701 ( -0.337 0.337 -0.922) 1.038 23.627 ( -8.592 8.592 -10.856) 16.294 ======================= Grid point 19 (14/56) ======================= q-point: (-0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.583 ( 20.814 -20.814 -14.464) 32.798 3.039 ( 29.729 -29.729 10.123) 43.244 4.965 ( 7.909 -7.909 -8.386) 13.980 5.003 ( -8.688 8.688 6.971) 14.126 5.149 ( 7.867 -7.867 3.298) 11.604 5.672 ( 1.575 -1.575 -8.878) 9.153 6.647 ( 1.806 -1.806 -0.022) 2.554 6.784 ( 7.781 -7.781 11.132) 15.653 7.220 ( 2.092 -2.092 10.721) 11.122 7.849 ( 20.423 -20.423 -35.537) 45.794 8.318 ( 11.952 -11.952 -27.798) 32.534 9.028 ( 33.183 -33.183 3.554) 47.062 10.494 ( -12.791 12.791 -3.470) 18.419 10.940 ( 1.931 -1.931 13.987) 14.251 11.428 ( 9.382 -9.382 -8.524) 15.771 11.876 ( 6.057 -6.057 -3.584) 9.285 11.878 ( 3.781 -3.781 -3.573) 6.431 12.661 ( 3.617 -3.617 -10.507) 11.686 12.997 ( 10.072 -10.072 1.049) 14.282 13.338 ( -24.003 24.003 26.342) 42.967 13.625 ( -6.842 6.842 0.449) 9.686 14.056 ( 2.989 -2.989 -4.741) 6.352 14.241 ( -4.635 4.635 -4.733) 8.085 14.433 ( 6.074 -6.074 2.022) 8.825 14.522 ( 2.799 -2.799 2.499) 4.681 14.815 ( -0.747 0.747 -5.793) 5.888 15.189 ( -5.103 5.103 10.916) 13.086 15.871 ( 6.657 -6.657 -12.701) 15.809 15.993 ( 8.504 -8.504 -6.831) 13.831 16.347 ( 7.369 -7.369 7.324) 12.738 17.062 ( -10.234 10.234 1.109) 14.515 17.226 ( -2.939 2.939 6.611) 7.809 17.331 ( -9.796 9.796 16.293) 21.386 18.389 ( -4.508 4.508 -11.416) 13.075 18.655 ( -3.935 3.935 7.612) 9.430 19.051 ( -8.310 8.310 -7.349) 13.861 19.179 ( 4.877 -4.877 2.359) 7.289 19.424 ( 1.405 -1.405 7.848) 8.095 20.725 ( 7.263 -7.263 -1.950) 10.454 22.206 ( -2.219 2.219 2.923) 4.288 22.691 ( 0.366 -0.366 -0.791) 0.945 23.722 ( -9.059 9.059 -7.753) 14.975 ======================= Grid point 20 (15/56) ======================= q-point: (-0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.919 ( 24.295 -24.295 -12.574) 36.586 2.424 ( 34.208 -34.208 8.335) 49.090 4.019 ( 43.517 -43.517 -22.858) 65.650 5.259 ( -8.677 8.677 3.519) 12.766 5.363 ( -5.122 5.122 11.877) 13.912 5.600 ( -2.087 2.087 -7.774) 8.315 6.590 ( 2.966 -2.966 -0.565) 4.232 6.732 ( 7.843 -7.843 10.203) 15.071 7.169 ( 10.723 -10.723 -22.914) 27.478 7.298 ( 1.122 -1.122 9.011) 9.150 7.807 ( 9.445 -9.445 -18.640) 22.932 8.348 ( 29.255 -29.255 1.814) 41.412 10.661 ( -5.284 5.284 -2.495) 7.878 10.961 ( 6.250 -6.250 6.608) 11.036 11.127 ( 9.324 -9.324 -6.261) 14.597 11.721 ( 4.044 -4.044 -2.769) 6.354 11.771 ( 3.239 -3.239 -1.232) 4.743 12.492 ( 3.060 -3.060 -5.383) 6.907 12.751 ( 11.224 -11.224 0.298) 15.876 13.769 ( -5.030 5.030 1.047) 7.190 13.970 ( 0.751 -0.751 -3.618) 3.770 14.045 ( -17.337 17.337 12.257) 27.411 14.230 ( 6.375 -6.375 2.893) 9.469 14.391 ( -4.466 4.466 0.676) 6.353 14.461 ( 3.482 -3.482 0.332) 4.935 14.769 ( -2.851 2.851 -9.471) 10.293 15.293 ( 9.627 -9.627 9.796) 16.773 15.713 ( -7.007 7.007 -9.860) 13.979 15.749 ( 6.888 -6.888 -5.186) 11.036 16.247 ( 8.821 -8.821 7.697) 14.659 17.274 ( -7.511 7.511 0.971) 10.666 17.350 ( -3.514 3.514 2.657) 5.636 17.785 ( -12.558 12.558 18.685) 25.778 18.334 ( -6.745 6.745 -20.940) 23.010 18.871 ( -4.957 4.957 11.461) 13.435 19.133 ( -7.567 7.567 -9.905) 14.582 19.168 ( 3.501 -3.501 14.205) 15.043 19.441 ( 0.321 -0.321 -3.535) 3.565 20.491 ( 11.667 -11.667 -1.293) 16.550 22.285 ( -2.278 2.278 1.701) 3.643 22.668 ( 0.967 -0.967 -0.540) 1.470 23.850 ( -8.138 8.138 -4.209) 12.254 ======================= Grid point 21 (16/56) ======================= q-point: (-0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( 27.101 -27.101 0.000) 38.327 1.682 ( 36.522 -36.522 0.000) 51.649 2.722 ( 56.083 -56.083 0.000) 79.313 5.463 ( -7.445 7.445 0.000) 10.529 5.562 ( -3.434 3.434 0.000) 4.857 5.580 ( -2.926 2.926 0.000) 4.138 6.512 ( 3.206 -3.206 0.000) 4.533 6.617 ( 7.980 -7.980 0.000) 11.285 6.868 ( 4.780 -4.780 0.000) 6.760 7.346 ( 0.119 -0.119 0.000) 0.169 7.513 ( 6.519 -6.519 0.000) 9.219 7.789 ( 20.612 -20.612 0.000) 29.150 10.700 ( -0.294 0.294 0.000) 0.416 10.836 ( 6.728 -6.728 0.000) 9.515 10.896 ( 8.161 -8.161 0.000) 11.542 11.644 ( 1.560 -1.560 0.000) 2.206 11.698 ( 2.876 -2.876 0.000) 4.068 12.410 ( 1.756 -1.756 0.000) 2.484 12.537 ( 7.641 -7.641 0.000) 10.806 13.868 ( -3.032 3.032 0.000) 4.288 13.936 ( 0.275 -0.275 0.000) 0.389 14.087 ( 6.459 -6.459 0.000) 9.135 14.298 ( -3.619 3.619 0.000) 5.119 14.391 ( 2.685 -2.685 0.000) 3.798 14.648 ( -9.521 9.521 0.000) 13.465 14.758 ( -4.010 4.010 0.000) 5.670 15.092 ( 9.788 -9.788 0.000) 13.842 15.583 ( 4.826 -4.826 0.000) 6.826 15.850 ( -6.968 6.968 0.000) 9.854 16.126 ( 6.127 -6.127 0.000) 8.665 17.418 ( -4.727 4.727 0.000) 6.685 17.441 ( -3.179 3.179 0.000) 4.495 18.169 ( -1.049 1.049 0.000) 1.483 18.381 ( -20.101 20.101 0.000) 28.428 19.062 ( -3.167 3.167 0.000) 4.479 19.207 ( -6.633 6.633 0.000) 9.380 19.264 ( 4.801 -4.801 0.000) 6.789 19.356 ( -2.685 2.685 0.000) 3.797 20.187 ( 14.566 -14.566 0.000) 20.599 22.340 ( -1.763 1.763 0.000) 2.493 22.641 ( 1.083 -1.083 0.000) 1.532 23.984 ( -5.762 5.762 0.000) 8.149 ======================= Grid point 24 (17/56) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.296 ( -0.000 0.000 46.266) 46.266 2.296 ( -0.000 0.000 46.266) 46.266 3.491 ( -0.000 0.000 69.728) 69.728 5.392 ( 0.000 -0.000 -9.427) 9.427 5.392 ( 0.000 -0.000 -9.427) 9.427 5.475 ( 0.000 -0.000 -4.542) 4.542 6.682 ( -0.000 0.000 5.996) 5.996 6.682 ( -0.000 0.000 5.996) 5.996 6.996 ( -0.000 0.000 13.793) 13.793 7.704 ( -0.000 0.000 14.843) 14.843 7.780 ( -0.000 0.000 21.931) 21.931 7.780 ( -0.000 0.000 21.931) 21.931 10.569 ( 0.000 -0.000 -6.119) 6.119 11.118 ( -0.000 0.000 16.589) 16.589 11.118 ( -0.000 0.000 16.589) 16.589 11.598 ( -0.000 0.000 0.240) 0.240 11.741 ( -0.000 0.000 0.142) 0.142 12.275 ( 0.000 -0.000 -3.624) 3.624 12.955 ( -0.000 0.000 24.001) 24.001 13.818 ( 0.000 -0.000 -5.017) 5.017 13.818 ( 0.000 -0.000 -5.017) 5.017 14.216 ( 0.000 -0.000 -11.556) 11.556 14.216 ( 0.000 -0.000 -11.556) 11.556 14.350 ( -0.000 0.000 16.983) 16.983 14.729 ( 0.000 -0.000 -2.181) 2.181 14.729 ( 0.000 -0.000 -2.181) 2.181 15.237 ( -0.000 0.000 13.222) 13.222 15.262 ( 0.000 -0.000 -8.013) 8.013 16.284 ( -0.000 0.000 14.829) 14.829 16.284 ( -0.000 0.000 14.829) 14.829 17.310 ( 0.000 -0.000 -9.283) 9.283 17.333 ( 0.000 -0.000 -10.162) 10.162 18.249 ( 0.000 -0.000 -17.314) 17.314 18.446 ( -0.000 0.000 10.411) 10.411 18.571 ( 0.000 -0.000 -12.891) 12.891 18.571 ( 0.000 -0.000 -12.891) 12.891 19.659 ( -0.000 0.000 1.068) 1.068 19.659 ( -0.000 0.000 1.068) 1.068 20.301 ( -0.000 0.000 13.882) 13.882 22.303 ( 0.000 -0.000 -2.943) 2.943 22.653 ( -0.000 0.000 0.767) 0.767 23.594 ( 0.000 -0.000 -22.542) 22.542 ======================= Grid point 25 (18/56) ======================= q-point: ( 0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.784 ( 0.296 -0.296 44.268) 44.270 2.829 ( -3.055 3.055 40.911) 41.138 4.411 ( -15.098 15.098 51.245) 55.516 5.234 ( 4.342 -4.342 -9.700) 11.480 5.284 ( 1.552 -1.552 -6.333) 6.702 5.460 ( -3.250 3.250 -3.992) 6.088 6.730 ( 0.431 -0.431 3.328) 3.383 6.828 ( -6.678 6.678 6.546) 11.490 7.132 ( 1.392 -1.392 16.519) 16.636 7.638 ( 12.834 -12.834 16.914) 24.809 8.207 ( -11.010 11.010 29.479) 33.338 8.352 ( -16.036 16.036 29.037) 36.844 10.488 ( -0.153 0.153 -10.349) 10.351 11.241 ( 5.535 -5.535 12.854) 15.050 11.321 ( -1.623 1.623 15.404) 15.574 11.660 ( -4.248 4.248 2.877) 6.661 11.754 ( -2.974 2.974 -1.889) 4.611 12.288 ( -4.892 4.892 -3.782) 7.884 13.212 ( 2.393 -2.393 25.879) 26.099 13.732 ( 1.872 -1.872 -6.375) 6.902 13.792 ( -2.984 2.984 -5.711) 7.101 13.934 ( 9.654 -9.654 -20.564) 24.684 14.062 ( -1.904 1.904 -18.927) 19.118 14.556 ( -0.007 0.007 19.143) 19.143 14.680 ( 2.956 -2.956 4.950) 6.479 14.734 ( -0.835 0.835 0.556) 1.306 15.198 ( -1.405 1.405 -9.345) 9.554 15.447 ( -6.474 6.474 9.153) 12.946 16.392 ( 6.769 -6.769 18.831) 21.125 16.469 ( 0.759 -0.759 19.974) 20.003 17.170 ( 2.072 -2.072 -11.555) 11.921 17.186 ( 0.444 -0.444 -14.711) 14.724 17.912 ( 14.864 -14.864 -4.411) 21.479 18.427 ( -3.277 3.277 -0.020) 4.635 18.437 ( -0.006 0.006 -10.399) 10.399 18.788 ( -10.838 10.838 -1.354) 15.387 19.512 ( 9.487 -9.487 0.363) 13.422 19.603 ( 3.638 -3.638 -3.671) 6.320 20.518 ( -5.601 5.601 9.327) 12.237 22.263 ( 0.841 -0.841 -2.501) 2.770 22.663 ( -0.590 0.590 -0.329) 0.897 23.384 ( -5.624 5.624 -26.747) 27.905 ======================= Grid point 26 (19/56) ======================= q-point: ( 0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.286 ( -1.985 1.985 40.829) 40.925 3.326 ( -3.399 3.399 33.829) 34.169 4.987 ( 7.830 -7.830 -9.523) 14.605 5.013 ( -1.418 1.418 5.591) 5.940 5.266 ( -2.039 2.039 11.707) 12.057 5.567 ( -8.897 8.897 1.892) 12.724 6.740 ( 0.666 -0.666 0.983) 1.362 7.048 ( 0.864 -0.864 17.335) 17.378 7.452 ( -18.157 18.157 11.218) 28.022 7.546 ( 12.405 -12.405 17.682) 24.909 8.883 ( -15.762 15.762 35.926) 42.279 9.080 ( -16.367 16.367 33.599) 40.800 10.309 ( 2.907 -2.907 -16.725) 17.223 11.110 ( 11.629 -11.629 -1.750) 16.539 11.534 ( -4.305 4.305 10.754) 12.357 11.840 ( -6.042 6.042 6.919) 10.995 11.854 ( -5.247 5.247 2.102) 7.712 12.400 ( -8.874 8.874 -4.575) 13.358 13.300 ( 15.885 -15.885 -14.376) 26.671 13.396 ( 8.701 -8.701 4.585) 13.131 13.596 ( 3.201 -3.201 -7.455) 8.722 13.897 ( -4.770 4.770 -22.420) 23.413 13.907 ( -6.784 6.784 6.158) 11.400 14.701 ( 2.791 -2.791 7.316) 8.313 14.749 ( 0.718 -0.718 9.249) 9.305 14.782 ( 0.042 -0.042 12.451) 12.451 15.102 ( 0.281 -0.281 -8.886) 8.895 15.684 ( -9.133 9.133 0.037) 12.917 16.416 ( 8.166 -8.166 15.787) 19.561 16.695 ( 1.304 -1.304 23.747) 23.819 16.961 ( 3.814 -3.814 -13.317) 14.368 17.009 ( 0.857 -0.857 -12.170) 12.230 17.568 ( 15.234 -15.234 3.193) 21.779 18.352 ( -1.319 1.319 -6.813) 7.064 18.515 ( -2.191 2.191 0.107) 3.101 18.939 ( -3.168 3.168 2.018) 4.914 19.396 ( 1.342 -1.342 4.285) 4.687 19.418 ( 6.443 -6.443 -8.579) 12.515 20.712 ( -4.506 4.506 4.031) 7.541 22.211 ( 1.834 -1.834 -1.054) 2.800 22.669 ( -0.871 0.871 -1.587) 2.009 23.238 ( -8.965 8.965 -28.426) 31.125 ======================= Grid point 27 (20/56) ======================= q-point: ( 0.45 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.716 ( -0.824 0.824 25.048) 25.075 3.770 ( -2.143 2.143 36.298) 36.424 4.692 ( 8.662 -8.662 -7.961) 14.609 4.909 ( 8.205 -8.205 0.900) 11.638 5.391 ( -2.147 2.147 0.360) 3.058 5.819 ( -7.959 7.959 1.306) 11.331 6.726 ( 0.629 -0.629 -0.637) 1.095 7.197 ( 6.376 -6.376 24.466) 26.075 7.485 ( 11.334 -11.334 18.975) 24.839 8.124 ( -30.921 30.921 5.010) 44.015 9.678 ( -16.814 16.814 36.730) 43.755 9.752 ( -6.771 6.771 21.386) 23.432 10.025 ( -0.148 0.148 -11.441) 11.443 10.692 ( 15.648 -15.648 -17.483) 28.202 11.736 ( -5.001 5.001 4.573) 8.422 12.003 ( -4.761 4.761 3.405) 7.545 12.043 ( -3.768 3.768 7.772) 9.423 12.576 ( -11.510 11.510 -4.570) 16.907 12.608 ( 23.544 -23.544 -12.842) 35.687 13.293 ( 6.288 -6.288 -3.032) 9.395 13.429 ( 3.186 -3.186 -8.832) 9.915 13.818 ( -9.586 9.586 -18.410) 22.863 14.182 ( -5.199 5.199 12.004) 14.077 14.668 ( 6.170 -6.170 5.736) 10.441 14.776 ( 0.736 -0.736 1.664) 1.963 14.932 ( 4.390 -4.390 18.154) 19.187 15.026 ( 0.649 -0.649 -2.145) 2.333 15.844 ( -10.389 10.389 -9.533) 17.514 16.388 ( 3.079 -3.079 2.482) 5.012 16.709 ( 4.033 -4.033 -13.838) 14.967 16.918 ( 2.981 -2.981 3.258) 5.328 16.936 ( 2.765 -2.765 25.572) 25.869 17.282 ( 13.826 -13.826 4.214) 20.002 18.349 ( -3.373 3.373 -3.316) 5.809 18.484 ( 2.191 -2.191 -3.548) 4.710 19.058 ( -1.844 1.844 9.700) 10.044 19.139 ( 7.104 -7.104 -12.814) 16.283 19.507 ( -3.097 3.097 7.658) 8.822 20.805 ( -2.364 2.364 -0.588) 3.395 22.167 ( 1.907 -1.907 1.102) 2.914 22.665 ( -0.900 0.900 -2.491) 2.797 23.152 ( -11.352 11.352 -27.280) 31.653 ======================= Grid point 28 (21/56) ======================= q-point: ( 0.55 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.823 ( 10.338 -10.338 7.733) 16.540 4.164 ( 2.506 -2.506 30.956) 31.158 4.526 ( 0.444 -0.444 2.240) 2.326 4.735 ( 8.530 -8.530 4.966) 13.045 5.412 ( -1.421 1.421 -2.989) 3.602 5.912 ( -3.477 3.477 -6.793) 8.386 6.703 ( 0.344 -0.344 -1.303) 1.391 7.298 ( 10.303 -10.303 26.011) 29.814 7.464 ( 10.176 -10.176 20.144) 24.756 8.872 ( -32.464 32.464 -0.606) 45.915 9.444 ( 10.600 -10.600 -26.571) 30.508 9.890 ( 19.463 -19.463 -30.139) 40.816 10.444 ( -4.617 4.617 20.957) 21.951 10.460 ( -9.670 9.670 27.067) 30.325 11.813 ( -1.537 1.537 -5.016) 5.467 12.089 ( 5.063 -5.063 4.373) 8.390 12.150 ( 1.229 -1.229 5.277) 5.556 12.157 ( 6.104 -6.104 9.210) 12.624 12.821 ( -12.351 12.351 -0.298) 17.469 13.068 ( 6.353 -6.353 -10.098) 13.516 13.289 ( -0.335 0.335 -8.447) 8.460 13.928 ( -13.823 13.823 -9.584) 21.772 14.227 ( 4.079 -4.079 -6.238) 8.497 14.690 ( 2.403 -2.403 15.473) 15.841 14.750 ( 3.335 -3.335 1.232) 4.874 14.963 ( 7.726 -7.726 11.775) 16.063 14.994 ( 2.602 -2.602 1.370) 3.927 15.983 ( -12.107 12.107 -9.175) 19.425 16.377 ( -5.092 5.092 -5.990) 9.367 16.482 ( 3.732 -3.732 -10.583) 11.826 16.808 ( 11.469 -11.469 0.369) 16.224 17.136 ( 4.494 -4.494 23.558) 24.400 17.148 ( 5.973 -5.973 15.628) 17.765 18.389 ( 0.924 -0.924 -6.289) 6.423 18.419 ( -4.519 4.519 -0.993) 6.467 18.853 ( 3.553 -3.553 -14.382) 15.234 19.209 ( 0.550 -0.550 13.306) 13.329 19.623 ( 0.545 -0.545 5.236) 5.292 20.837 ( -1.836 1.836 -0.481) 2.640 22.152 ( 1.444 -1.444 2.698) 3.384 22.660 ( -1.248 1.248 -2.398) 2.977 23.138 ( -12.983 12.983 -23.835) 30.088 ======================= Grid point 29 (22/56) ======================= q-point: (-0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.485 ( 18.754 -18.754 -3.671) 26.775 4.192 ( 19.628 -19.628 17.891) 33.024 4.670 ( -5.669 5.669 7.319) 10.855 4.786 ( -3.237 3.237 14.172) 14.893 5.390 ( -0.516 0.516 -4.919) 4.973 5.836 ( 1.336 -1.336 -10.943) 11.104 6.685 ( 0.103 -0.103 -1.069) 1.079 7.309 ( 14.058 -14.058 24.737) 31.736 7.475 ( 9.130 -9.130 20.199) 23.973 8.866 ( 12.147 -12.147 -29.136) 33.823 8.939 ( 25.411 -25.411 -40.883) 54.432 9.541 ( -27.799 27.799 -1.736) 39.353 10.403 ( 20.925 -20.925 5.272) 30.058 10.896 ( -4.276 4.276 22.375) 23.178 11.706 ( 2.077 -2.077 -11.508) 11.877 12.098 ( 6.126 -6.126 1.091) 8.732 12.157 ( 4.426 -4.426 3.164) 7.014 12.376 ( -13.849 13.849 27.527) 33.783 12.828 ( 3.789 -3.789 -10.003) 11.347 13.082 ( -8.394 8.394 2.484) 12.128 13.274 ( -5.269 5.269 -5.471) 9.244 14.030 ( 1.061 -1.061 -13.267) 13.351 14.165 ( -9.845 9.845 -1.832) 14.043 14.648 ( 6.227 -6.227 2.430) 9.135 14.760 ( 6.079 -6.079 10.862) 13.852 14.907 ( 2.442 -2.442 2.775) 4.430 14.929 ( 3.982 -3.982 0.704) 5.676 16.179 ( -11.033 11.033 -3.402) 15.970 16.286 ( 6.436 -6.436 -5.797) 10.791 16.480 ( 4.998 -4.998 -4.157) 8.200 16.538 ( -5.038 5.038 -3.862) 8.105 17.248 ( 5.141 -5.141 15.559) 17.174 17.253 ( 3.878 -3.878 19.172) 19.941 18.303 ( -0.302 0.302 -7.807) 7.819 18.502 ( -3.258 3.258 0.138) 4.610 18.722 ( -4.868 4.868 -10.225) 12.327 19.304 ( 2.662 -2.662 8.327) 9.138 19.600 ( 4.103 -4.103 2.765) 6.427 20.880 ( -0.279 0.279 2.198) 2.233 22.162 ( 0.540 -0.540 3.212) 3.301 22.669 ( -1.336 1.336 -1.387) 2.344 23.204 ( -13.904 13.904 -17.918) 26.602 ======================= Grid point 30 (23/56) ======================= q-point: (-0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.970 ( 22.215 -22.215 -4.635) 31.758 3.816 ( 26.824 -26.824 10.398) 39.334 4.885 ( -7.367 7.367 4.113) 11.201 5.013 ( -1.473 1.473 7.083) 7.383 5.325 ( 2.572 -2.572 -0.137) 3.640 5.619 ( 5.586 -5.586 -11.313) 13.798 6.672 ( 0.474 -0.474 -0.397) 0.779 7.239 ( 15.415 -15.415 22.915) 31.628 7.495 ( 7.959 -7.959 16.564) 20.027 7.939 ( 23.333 -23.333 -35.076) 48.157 8.290 ( 11.685 -11.685 -23.296) 28.562 9.808 ( 31.075 -31.075 3.016) 44.051 10.086 ( -20.152 20.152 -2.461) 28.605 11.151 ( 1.217 -1.217 16.772) 16.860 11.485 ( 5.133 -5.133 -12.618) 14.557 11.949 ( 5.955 -5.955 -1.256) 8.514 12.019 ( 8.312 -8.312 -0.130) 11.755 12.641 ( 2.432 -2.432 -6.047) 6.957 13.118 ( -20.838 20.838 22.246) 36.924 13.163 ( 3.043 -3.043 1.015) 4.422 13.421 ( -10.118 10.118 -1.577) 14.396 13.945 ( -7.284 7.284 -13.010) 16.594 14.160 ( 7.058 -7.058 -0.715) 10.007 14.611 ( 2.072 -2.072 2.424) 3.803 14.661 ( 9.213 -9.213 3.752) 13.559 14.842 ( 4.019 -4.019 -0.157) 5.686 15.020 ( -11.653 11.653 1.333) 16.534 16.028 ( 12.063 -12.063 -3.508) 17.417 16.162 ( 11.170 -11.170 -2.535) 15.999 16.398 ( -6.339 6.339 -0.163) 8.966 16.799 ( -13.292 13.292 -0.450) 18.803 17.276 ( 2.072 -2.072 5.457) 6.194 17.394 ( -0.528 0.528 13.982) 14.002 18.222 ( -0.435 0.435 -8.318) 8.341 18.620 ( -5.519 5.519 4.986) 9.262 18.782 ( -7.691 7.691 -7.636) 13.290 19.275 ( 3.225 -3.225 1.487) 4.798 19.554 ( 3.501 -3.501 3.546) 6.089 20.860 ( 4.334 -4.334 1.507) 6.312 22.200 ( -0.947 0.947 2.399) 2.748 22.681 ( -0.600 0.600 -0.596) 1.037 23.362 ( -13.584 13.584 -9.059) 21.240 ======================= Grid point 31 (24/56) ======================= q-point: (-0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.412 ( 24.448 -24.448 0.000) 34.575 3.224 ( 31.337 -31.337 0.000) 44.317 4.726 ( 27.419 -27.419 0.000) 38.777 5.086 ( -8.390 8.390 0.000) 11.865 5.420 ( -3.731 3.731 0.000) 5.276 5.433 ( 0.139 -0.139 0.000) 0.196 6.646 ( 1.854 -1.854 0.000) 2.621 7.119 ( 14.131 -14.131 0.000) 19.984 7.223 ( 14.178 -14.178 0.000) 20.051 7.449 ( 5.448 -5.448 0.000) 7.705 7.894 ( 10.093 -10.093 0.000) 14.274 9.077 ( 33.580 -33.580 0.000) 47.489 10.452 ( -12.689 12.689 0.000) 17.945 11.197 ( 7.611 -7.611 0.000) 10.764 11.233 ( 5.751 -5.751 0.000) 8.134 11.834 ( 7.212 -7.212 0.000) 10.199 11.834 ( 3.527 -3.527 0.000) 4.988 12.536 ( 3.531 -3.531 0.000) 4.993 13.007 ( 10.383 -10.383 0.000) 14.684 13.624 ( -8.123 8.123 0.000) 11.487 13.732 ( -19.965 19.965 0.000) 28.234 14.008 ( 4.530 -4.530 0.000) 6.407 14.089 ( -12.465 12.465 0.000) 17.628 14.468 ( 9.111 -9.111 0.000) 12.885 14.549 ( 3.872 -3.872 0.000) 5.476 14.752 ( 3.380 -3.380 0.000) 4.780 15.357 ( -14.634 14.634 0.000) 20.696 15.687 ( 15.194 -15.194 0.000) 21.487 15.908 ( 9.553 -9.553 0.000) 13.511 16.439 ( 3.587 -3.587 0.000) 5.073 17.073 ( -10.826 10.826 0.000) 15.310 17.302 ( -1.789 1.789 0.000) 2.530 17.613 ( -11.178 11.178 0.000) 15.808 18.157 ( 0.393 -0.393 0.000) 0.556 18.848 ( -8.394 8.394 0.000) 11.871 18.858 ( -5.788 5.788 0.000) 8.186 19.255 ( -0.506 0.506 0.000) 0.715 19.485 ( 4.471 -4.471 0.000) 6.323 20.719 ( 8.662 -8.662 0.000) 12.250 22.248 ( -1.938 1.938 0.000) 2.741 22.681 ( 0.352 -0.352 0.000) 0.498 23.598 ( -11.462 11.462 0.000) 16.210 ======================= Grid point 36 (25/56) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.245 ( -0.000 0.000 37.768) 37.768 3.245 ( -0.000 0.000 37.768) 37.768 4.842 ( -0.000 0.000 47.886) 47.886 5.177 ( 0.000 -0.000 -9.263) 9.263 5.177 ( 0.000 -0.000 -9.263) 9.263 5.424 ( -0.000 0.000 0.539) 0.539 6.756 ( -0.000 0.000 0.601) 0.601 6.756 ( -0.000 0.000 0.601) 0.601 7.456 ( -0.000 0.000 28.917) 28.917 8.098 ( -0.000 0.000 19.895) 19.895 8.431 ( -0.000 0.000 35.282) 35.282 8.431 ( -0.000 0.000 35.282) 35.282 10.367 ( 0.000 -0.000 -11.973) 11.973 11.489 ( -0.000 0.000 14.931) 14.931 11.489 ( -0.000 0.000 14.931) 14.931 11.626 ( 0.000 -0.000 -11.338) 11.338 11.632 ( -0.000 0.000 2.813) 2.813 12.186 ( 0.000 -0.000 -4.259) 4.259 13.565 ( -0.000 0.000 29.295) 29.295 13.666 ( 0.000 -0.000 -9.996) 9.996 13.666 ( 0.000 -0.000 -9.996) 9.996 13.801 ( 0.000 -0.000 -21.946) 21.946 13.801 ( 0.000 -0.000 -21.946) 21.946 14.751 ( -0.000 0.000 3.118) 3.118 14.751 ( -0.000 0.000 3.118) 3.118 14.784 ( -0.000 0.000 21.174) 21.174 15.094 ( 0.000 -0.000 -5.922) 5.922 15.446 ( -0.000 0.000 2.425) 2.425 16.724 ( -0.000 0.000 24.068) 24.068 16.724 ( -0.000 0.000 24.068) 24.068 16.985 ( 0.000 -0.000 -20.084) 20.084 17.053 ( 0.000 -0.000 -13.576) 13.576 18.139 ( -0.000 0.000 9.418) 9.418 18.326 ( 0.000 -0.000 -8.864) 8.864 18.326 ( 0.000 -0.000 -8.864) 8.864 18.729 ( -0.000 0.000 14.533) 14.533 19.576 ( 0.000 -0.000 -8.603) 8.603 19.576 ( 0.000 -0.000 -8.603) 8.603 20.541 ( -0.000 0.000 7.151) 7.151 22.247 ( 0.000 -0.000 -1.478) 1.478 22.634 ( 0.000 -0.000 -4.197) 4.197 22.995 ( 0.000 -0.000 -28.987) 28.987 ======================= Grid point 37 (26/56) ======================= q-point: ( 0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.652 ( -1.040 1.040 31.869) 31.903 3.668 ( -2.172 2.172 33.896) 34.035 5.026 ( 4.487 -4.487 -8.548) 10.646 5.054 ( 1.029 -1.029 -1.797) 2.312 5.373 ( -3.102 3.102 18.517) 19.030 5.454 ( -3.187 3.187 5.810) 7.353 6.747 ( 0.262 -0.262 -1.349) 1.399 6.885 ( -11.654 11.654 -0.292) 16.484 7.748 ( 6.605 -6.605 37.948) 39.081 8.105 ( 14.785 -14.785 23.769) 31.657 8.992 ( -11.212 11.212 39.470) 42.536 9.095 ( -16.115 16.115 36.559) 43.080 10.187 ( 2.545 -2.545 -16.355) 16.746 11.298 ( 10.691 -10.691 -12.731) 19.766 11.589 ( 0.291 -0.291 6.878) 6.890 11.744 ( -6.523 6.523 3.254) 9.783 11.787 ( -6.681 6.681 8.071) 12.426 12.188 ( -4.583 4.583 -5.402) 8.437 13.376 ( 8.853 -8.853 -22.626) 25.859 13.507 ( -2.745 2.745 -20.719) 21.080 13.558 ( 4.805 -4.805 -5.829) 8.953 13.595 ( 1.885 -1.885 -12.686) 12.964 13.942 ( -3.837 3.837 24.051) 24.656 14.788 ( 0.123 -0.123 3.363) 3.368 14.807 ( -0.919 0.919 6.031) 6.169 15.026 ( 0.325 -0.325 22.094) 22.099 15.029 ( 1.282 -1.282 -3.893) 4.295 15.478 ( -4.931 4.931 -7.767) 10.437 16.686 ( 5.552 -5.552 -13.448) 15.572 16.862 ( 2.277 -2.277 -14.952) 15.294 16.990 ( 1.573 -1.573 19.394) 19.521 17.010 ( 0.516 -0.516 26.857) 26.867 17.972 ( 15.075 -15.075 5.098) 21.920 18.250 ( -1.039 1.039 -6.338) 6.506 18.474 ( -5.487 5.487 9.226) 12.056 18.943 ( -2.891 2.891 11.784) 12.473 19.409 ( 3.665 -3.665 -13.581) 14.537 19.418 ( 1.522 -1.522 -7.810) 8.102 20.653 ( -3.862 3.862 2.722) 6.102 22.235 ( 0.676 -0.676 0.483) 1.072 22.557 ( -4.635 4.635 -18.436) 19.567 22.758 ( -2.912 2.912 -19.258) 19.693 ======================= Grid point 38 (27/56) ======================= q-point: ( 0.45 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.989 ( -0.223 0.223 24.635) 24.637 4.093 ( -3.397 3.397 29.810) 30.195 4.792 ( 7.805 -7.805 -7.683) 13.448 5.015 ( 1.032 -1.032 -1.518) 2.106 5.418 ( 2.532 -2.532 3.965) 5.343 5.692 ( -5.289 5.289 4.383) 8.669 6.719 ( 0.326 -0.326 -2.329) 2.375 7.250 ( -18.930 18.930 1.725) 26.826 8.038 ( 5.687 -5.687 38.597) 39.426 8.043 ( 15.066 -15.066 25.562) 33.277 9.746 ( -14.646 14.646 39.138) 44.281 9.828 ( -1.808 1.808 7.911) 8.314 9.901 ( -6.628 6.628 4.965) 10.607 10.798 ( 14.587 -14.587 -25.456) 32.765 11.673 ( -3.089 3.089 0.977) 4.476 11.898 ( -6.228 6.228 -1.413) 8.920 12.041 ( -5.891 5.891 9.178) 12.395 12.269 ( -9.989 9.989 -6.855) 15.702 12.894 ( 14.371 -14.371 -12.189) 23.699 13.364 ( 5.780 -5.780 -8.685) 11.927 13.380 ( -2.202 2.202 -18.653) 18.911 13.417 ( -1.823 1.823 -10.290) 10.608 14.263 ( -2.299 2.299 17.458) 17.758 14.814 ( 0.703 -0.703 2.546) 2.733 14.896 ( 4.623 -4.623 12.193) 13.836 14.976 ( -2.122 2.122 -1.908) 3.556 15.243 ( 2.823 -2.823 21.225) 21.597 15.491 ( -8.270 8.270 -14.630) 18.730 16.404 ( 3.745 -3.745 -16.417) 17.250 16.620 ( 3.036 -3.036 -16.198) 16.757 17.157 ( 5.516 -5.516 23.507) 24.768 17.300 ( 2.024 -2.024 28.998) 29.138 17.671 ( 15.786 -15.786 3.897) 22.663 18.237 ( -2.880 2.880 -3.624) 5.452 18.539 ( 5.166 -5.166 -0.486) 7.322 19.116 ( 6.172 -6.172 -18.168) 20.156 19.138 ( -3.469 3.469 14.691) 15.489 19.470 ( -6.265 6.265 4.035) 9.735 20.743 ( -2.738 2.738 -0.019) 3.872 22.219 ( 1.093 -1.093 0.290) 1.572 22.476 ( -11.808 11.808 -26.816) 31.591 22.658 ( -1.709 1.709 -9.324) 9.632 ======================= Grid point 39 (28/56) ======================= q-point: ( 0.55 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.149 ( 7.925 -7.925 12.265) 16.614 4.476 ( -3.129 3.129 24.673) 25.067 4.571 ( 3.400 -3.400 -2.111) 5.251 4.953 ( 5.169 -5.169 2.027) 7.586 5.388 ( 2.016 -2.016 -0.086) 2.853 5.780 ( -2.697 2.697 -3.632) 5.267 6.687 ( 0.126 -0.126 -2.197) 2.205 7.694 ( -10.376 10.376 14.015) 20.292 8.007 ( 14.158 -14.158 26.227) 32.997 8.377 ( -6.356 6.356 22.576) 24.299 9.383 ( 10.564 -10.564 -26.579) 30.490 9.985 ( 18.760 -18.760 -30.944) 40.760 10.525 ( -9.816 9.816 24.174) 27.876 10.539 ( -11.475 11.475 29.135) 33.350 11.693 ( -1.809 1.809 -8.804) 9.168 12.002 ( -7.128 7.128 -4.849) 11.186 12.206 ( -2.938 2.938 4.343) 6.011 12.541 ( 12.981 -12.981 6.726) 19.551 12.542 ( -14.137 14.137 3.873) 20.364 13.098 ( 7.300 -7.300 -12.047) 15.865 13.178 ( 1.467 -1.467 -13.429) 13.589 13.492 ( -12.832 12.832 -9.069) 20.287 14.317 ( 7.207 -7.207 -0.265) 10.195 14.809 ( 1.687 -1.687 1.323) 2.728 14.923 ( 1.804 -1.804 9.847) 10.172 15.060 ( 1.246 -1.246 9.434) 9.598 15.328 ( 9.076 -9.076 15.604) 20.204 15.581 ( -13.082 13.082 -10.392) 21.219 16.190 ( -1.579 1.579 -14.950) 15.116 16.402 ( 1.037 -1.037 -12.701) 12.786 17.148 ( 15.050 -15.050 7.579) 22.593 17.470 ( 7.299 -7.299 14.870) 18.102 17.547 ( 5.313 -5.313 28.079) 29.067 18.296 ( -4.789 4.789 -1.468) 6.930 18.366 ( 3.897 -3.897 -7.628) 9.411 18.755 ( 5.270 -5.270 -20.986) 22.271 19.373 ( -0.896 0.896 15.253) 15.306 19.651 ( -3.095 3.095 4.433) 6.230 20.798 ( -2.000 2.000 1.979) 3.453 22.212 ( -0.007 0.007 1.200) 1.200 22.489 ( -14.158 14.158 -23.057) 30.537 22.616 ( -2.635 2.635 -6.604) 7.583 ======================= Grid point 40 (29/56) ======================= q-point: (-0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.885 ( 17.971 -17.971 0.105) 25.415 4.627 ( -3.973 3.973 3.847) 6.810 4.713 ( 9.120 -9.120 14.036) 19.062 4.870 ( -0.472 0.472 6.286) 6.321 5.332 ( 0.845 -0.845 -3.774) 3.959 5.754 ( 0.024 -0.024 -5.285) 5.285 6.668 ( -0.214 0.214 -1.181) 1.219 7.939 ( 9.916 -9.916 27.600) 30.958 7.982 ( 13.290 -13.290 22.960) 29.672 8.826 ( 11.876 -11.876 -25.129) 30.225 8.829 ( -14.589 14.589 -5.122) 21.259 9.130 ( 14.209 -14.209 -27.708) 34.228 10.786 ( 6.599 -6.599 7.552) 12.005 11.028 ( -6.795 6.795 21.572) 23.616 11.572 ( 0.131 -0.131 -14.500) 14.501 12.192 ( -9.070 9.070 3.795) 13.377 12.254 ( 3.627 -3.627 2.797) 5.843 12.476 ( 3.435 -3.435 15.583) 16.323 12.799 ( 5.378 -5.378 -12.728) 14.827 12.889 ( -10.402 10.402 6.236) 15.978 13.084 ( -5.591 5.591 -9.353) 12.247 13.776 ( -18.261 18.261 -3.506) 26.062 14.042 ( 10.575 -10.575 -6.778) 16.420 14.763 ( 3.332 -3.332 0.282) 4.720 14.969 ( 1.342 -1.342 2.875) 3.445 15.070 ( 7.597 -7.597 7.883) 13.325 15.177 ( 13.749 -13.749 5.702) 20.263 15.829 ( -15.106 15.106 -3.758) 21.692 16.202 ( -10.728 10.728 -6.357) 16.450 16.298 ( 0.290 -0.290 -4.814) 4.831 16.796 ( 16.590 -16.590 -0.740) 23.473 17.535 ( 4.400 -4.400 13.750) 15.093 17.632 ( 11.449 -11.449 17.385) 23.757 18.229 ( 0.954 -0.954 -6.768) 6.901 18.404 ( -5.075 5.075 -0.464) 7.192 18.500 ( -2.780 2.780 -13.932) 14.476 19.486 ( 4.000 -4.000 9.230) 10.825 19.670 ( 1.366 -1.366 -1.292) 2.324 20.886 ( -2.080 2.080 3.805) 4.809 22.227 ( 1.678 -1.678 3.511) 4.238 22.598 ( -7.405 7.405 -5.542) 11.848 22.652 ( -13.124 13.124 -12.441) 22.344 ======================= Grid point 41 (30/56) ======================= q-point: (-0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.438 ( 21.049 -21.049 0.000) 29.768 4.412 ( 20.533 -20.533 0.000) 29.038 4.762 ( -5.786 5.786 0.000) 8.183 5.019 ( -3.561 3.561 0.000) 5.035 5.299 ( -1.019 1.019 0.000) 1.441 5.678 ( 3.798 -3.798 0.000) 5.372 6.668 ( -0.293 0.293 0.000) 0.414 7.844 ( 16.851 -16.851 0.000) 23.830 7.852 ( 12.023 -12.023 0.000) 17.003 8.202 ( 25.671 -25.671 0.000) 36.304 8.389 ( 11.562 -11.562 0.000) 16.351 9.524 ( -26.847 26.847 0.000) 37.967 10.462 ( 23.423 -23.423 0.000) 33.125 11.311 ( -3.342 3.342 0.000) 4.726 11.410 ( 2.495 -2.495 0.000) 3.529 12.115 ( 8.413 -8.413 0.000) 11.898 12.215 ( 7.451 -7.451 0.000) 10.537 12.632 ( 0.480 -0.480 0.000) 0.679 12.815 ( -17.347 17.347 0.000) 24.533 13.159 ( -3.842 3.842 0.000) 5.433 13.162 ( -11.115 11.115 0.000) 15.719 13.812 ( 3.767 -3.767 0.000) 5.328 14.144 ( -12.013 12.013 0.000) 16.989 14.670 ( 4.082 -4.082 0.000) 5.773 14.903 ( 9.879 -9.879 0.000) 13.971 14.931 ( 3.398 -3.398 0.000) 4.806 14.947 ( 6.309 -6.309 0.000) 8.923 16.142 ( -13.919 13.919 0.000) 19.684 16.218 ( 5.659 -5.659 0.000) 8.003 16.439 ( 14.252 -14.252 0.000) 20.155 16.474 ( -14.654 14.654 0.000) 20.723 17.453 ( 10.192 -10.192 0.000) 14.413 17.526 ( 3.635 -3.635 0.000) 5.141 18.176 ( 0.288 -0.288 0.000) 0.407 18.515 ( -6.117 6.117 0.000) 8.651 18.566 ( -6.844 6.844 0.000) 9.678 19.396 ( 6.448 -6.448 0.000) 9.118 19.634 ( 1.863 -1.863 0.000) 2.635 20.929 ( 0.653 -0.653 0.000) 0.923 22.214 ( 0.877 -0.877 0.000) 1.240 22.651 ( -1.727 1.727 0.000) 2.442 22.953 ( -17.214 17.214 0.000) 24.344 ======================= Grid point 48 (31/56) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.973 ( -0.000 0.000 26.674) 26.674 3.973 ( -0.000 0.000 26.674) 26.674 4.988 ( 0.000 -0.000 -7.432) 7.432 4.988 ( 0.000 -0.000 -7.432) 7.432 5.502 ( -0.000 0.000 5.934) 5.934 5.572 ( -0.000 0.000 17.959) 17.959 6.727 ( 0.000 -0.000 -2.562) 2.562 6.727 ( 0.000 -0.000 -2.562) 2.562 8.326 ( -0.000 0.000 46.984) 46.984 8.580 ( -0.000 0.000 22.648) 22.648 9.315 ( -0.000 0.000 42.247) 42.247 9.315 ( -0.000 0.000 42.247) 42.247 10.035 ( 0.000 -0.000 -17.406) 17.406 11.209 ( 0.000 -0.000 -25.997) 25.997 11.684 ( 0.000 -0.000 -1.180) 1.180 11.684 ( 0.000 -0.000 -1.180) 1.180 11.720 ( -0.000 0.000 4.879) 4.879 12.084 ( 0.000 -0.000 -4.883) 4.883 13.223 ( 0.000 -0.000 -19.535) 19.535 13.223 ( 0.000 -0.000 -19.535) 19.535 13.512 ( 0.000 -0.000 -9.327) 9.327 13.512 ( 0.000 -0.000 -9.327) 9.327 14.203 ( -0.000 0.000 25.362) 25.362 14.829 ( -0.000 0.000 3.297) 3.297 14.829 ( -0.000 0.000 3.297) 3.297 15.063 ( -0.000 0.000 5.273) 5.273 15.282 ( -0.000 0.000 22.823) 22.823 15.305 ( 0.000 -0.000 -13.349) 13.349 16.496 ( 0.000 -0.000 -22.883) 22.883 16.704 ( 0.000 -0.000 -17.393) 17.393 17.337 ( -0.000 0.000 29.635) 29.635 17.337 ( -0.000 0.000 29.635) 29.635 18.173 ( 0.000 -0.000 -4.810) 4.810 18.173 ( 0.000 -0.000 -4.810) 4.810 18.619 ( -0.000 0.000 29.873) 29.873 19.075 ( -0.000 0.000 15.512) 15.512 19.273 ( 0.000 -0.000 -18.167) 18.167 19.273 ( 0.000 -0.000 -18.167) 18.167 20.625 ( -0.000 0.000 1.133) 1.133 22.128 ( 0.000 -0.000 -36.787) 36.787 22.260 ( -0.000 0.000 2.845) 2.845 22.645 ( 0.000 -0.000 -5.497) 5.497 ======================= Grid point 49 (32/56) ======================= q-point: ( 0.45 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.239 ( -0.164 0.164 19.891) 19.893 4.283 ( -3.805 3.805 20.252) 20.955 4.856 ( 4.764 -4.764 -6.638) 9.457 4.947 ( -2.703 2.703 -4.910) 6.222 5.548 ( 2.737 -2.737 6.426) 7.502 5.698 ( 0.231 -0.231 5.242) 5.252 6.695 ( 0.152 -0.152 -2.630) 2.639 6.849 ( -13.108 13.108 -2.220) 18.670 8.668 ( 12.877 -12.877 25.704) 31.501 8.753 ( 9.668 -9.668 48.811) 50.689 9.762 ( 5.249 -5.249 -21.082) 22.351 9.917 ( -9.734 9.734 40.901) 43.156 9.955 ( -11.936 11.936 38.312) 41.866 10.750 ( 10.137 -10.137 -33.669) 36.594 11.599 ( -1.390 1.390 -9.564) 9.764 11.667 ( -6.280 6.280 -14.908) 17.352 11.905 ( -10.308 10.308 1.551) 14.660 12.051 ( -2.220 2.220 -5.147) 6.029 13.002 ( 5.473 -5.473 -6.640) 10.198 13.101 ( -3.393 3.393 -9.000) 10.199 13.366 ( 3.668 -3.668 -9.524) 10.845 13.373 ( 2.898 -2.898 -9.410) 10.264 14.448 ( 0.396 -0.396 17.402) 17.411 14.856 ( 0.493 -0.493 2.341) 2.443 14.903 ( -3.067 3.067 1.400) 4.557 15.136 ( 2.118 -2.118 7.068) 7.677 15.187 ( -3.354 3.354 -6.627) 8.150 15.530 ( 0.996 -0.996 22.432) 22.476 16.222 ( 0.989 -0.989 -23.328) 23.370 16.478 ( 1.712 -1.712 -18.682) 18.839 17.605 ( 5.746 -5.746 29.188) 30.298 17.666 ( 0.752 -0.752 30.056) 30.075 18.004 ( 10.542 -10.542 -0.787) 14.930 18.148 ( -1.638 1.638 -2.834) 3.661 18.725 ( 11.925 -11.925 -1.369) 16.920 19.003 ( 3.792 -3.792 -22.051) 22.694 19.209 ( -6.087 6.087 13.589) 16.086 19.339 ( -8.059 8.059 6.399) 13.070 20.689 ( -3.350 3.350 3.233) 5.736 21.800 ( -8.609 8.609 -37.636) 39.556 22.303 ( 0.111 -0.111 4.827) 4.830 22.582 ( 0.031 -0.031 -5.705) 5.705 ======================= Grid point 50 (33/56) ======================= q-point: ( 0.55 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.415 ( 1.898 -1.898 13.290) 13.558 4.574 ( -5.635 5.635 11.852) 14.283 4.635 ( 7.228 -7.228 -6.933) 12.351 4.981 ( -2.393 2.393 -1.123) 3.566 5.500 ( 5.695 -5.695 2.349) 8.389 5.724 ( -0.536 0.536 -0.174) 0.777 6.667 ( 0.121 -0.121 -1.590) 1.599 7.243 ( -22.989 22.989 -0.932) 32.525 8.644 ( 15.220 -15.220 26.255) 33.950 9.004 ( 14.739 -14.739 44.750) 49.367 9.323 ( 9.775 -9.775 -24.660) 28.270 9.999 ( 16.451 -16.451 -38.495) 44.979 10.579 ( -9.902 9.902 25.447) 29.046 10.596 ( -11.131 11.131 26.196) 30.562 11.526 ( -3.066 3.066 -13.080) 13.780 11.674 ( -11.299 11.299 -14.983) 21.905 12.095 ( -6.376 6.376 -2.490) 9.355 12.232 ( -16.431 16.431 2.814) 23.407 12.850 ( 7.746 -7.746 5.913) 12.448 13.109 ( 1.849 -1.849 -3.748) 4.571 13.131 ( 7.241 -7.241 -10.363) 14.569 13.227 ( -3.285 3.285 -6.593) 8.066 14.523 ( 7.052 -7.052 6.805) 12.074 14.857 ( 1.206 -1.206 1.078) 2.018 14.913 ( -1.558 1.558 -4.492) 5.003 15.196 ( -11.051 11.051 -5.536) 16.579 15.337 ( 3.204 -3.204 20.818) 21.306 15.690 ( 6.648 -6.648 17.006) 19.432 15.957 ( -1.140 1.140 -21.027) 21.088 16.251 ( -0.397 0.397 -15.209) 15.220 17.626 ( 17.940 -17.940 8.103) 26.634 17.799 ( 7.556 -7.556 13.842) 17.487 17.967 ( 2.411 -2.411 29.271) 29.469 18.185 ( -3.577 3.577 -1.024) 5.161 18.383 ( 7.358 -7.358 -11.965) 15.857 18.619 ( 6.212 -6.212 -25.401) 26.877 19.480 ( -3.500 3.500 11.412) 12.439 19.586 ( -6.365 6.365 3.753) 9.752 20.814 ( -1.002 1.002 7.633) 7.763 21.726 ( -18.455 18.455 -26.102) 36.912 22.346 ( 1.400 -1.400 4.358) 4.787 22.528 ( -1.193 1.193 -4.851) 5.136 ======================= Grid point 51 (34/56) ======================= q-point: (-0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.267 ( 15.307 -15.307 0.000) 21.647 4.571 ( -2.795 2.795 0.000) 3.952 4.783 ( -6.320 6.320 0.000) 8.937 4.973 ( 3.766 -3.766 0.000) 5.326 5.381 ( 4.938 -4.938 0.000) 6.984 5.726 ( -0.151 0.151 0.000) 0.213 6.657 ( -0.068 0.068 0.000) 0.097 7.814 ( -25.742 25.742 0.000) 36.405 8.489 ( 15.979 -15.979 0.000) 22.598 8.898 ( 10.658 -10.658 0.000) 15.073 9.031 ( 15.272 -15.272 0.000) 21.597 9.233 ( 18.901 -18.901 0.000) 26.730 10.875 ( -3.172 3.172 0.000) 4.486 10.990 ( -9.670 9.670 0.000) 13.675 11.470 ( -0.183 0.183 0.000) 0.259 11.902 ( -15.118 15.118 0.000) 21.380 12.239 ( -5.788 5.788 0.000) 8.185 12.670 ( -18.262 18.262 0.000) 25.827 12.755 ( 7.354 -7.354 0.000) 10.400 12.841 ( 9.320 -9.320 0.000) 13.181 12.952 ( 4.645 -4.645 0.000) 6.569 13.397 ( -12.516 12.516 0.000) 17.701 14.298 ( 13.369 -13.369 0.000) 18.907 14.826 ( 2.105 -2.105 0.000) 2.977 14.954 ( -2.676 2.676 0.000) 3.784 15.331 ( 8.762 -8.762 0.000) 12.392 15.463 ( -14.751 14.751 0.000) 20.860 15.539 ( 13.788 -13.788 0.000) 19.500 15.933 ( -8.107 8.107 0.000) 11.464 16.224 ( -3.253 3.253 0.000) 4.600 17.210 ( 19.887 -19.887 0.000) 28.124 17.744 ( 6.558 -6.558 0.000) 9.274 18.076 ( 14.243 -14.243 0.000) 20.143 18.211 ( 2.042 -2.042 0.000) 2.888 18.283 ( -5.199 5.199 0.000) 7.353 18.304 ( -3.362 3.362 0.000) 4.755 19.627 ( -2.308 2.308 0.000) 3.264 19.641 ( 1.468 -1.468 0.000) 2.076 20.874 ( -1.063 1.063 0.000) 1.504 22.056 ( -22.043 22.043 0.000) 31.174 22.314 ( 2.959 -2.959 0.000) 4.185 22.549 ( -2.639 2.639 0.000) 3.732 ======================= Grid point 60 (35/56) ======================= q-point: ( 0.45 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.417 ( -0.000 0.000 11.856) 11.856 4.417 ( -0.000 0.000 11.856) 11.856 4.847 ( 0.000 -0.000 -4.709) 4.709 4.847 ( 0.000 -0.000 -4.709) 4.709 5.656 ( -0.000 0.000 6.762) 6.762 5.748 ( -0.000 0.000 0.045) 0.045 6.671 ( 0.000 -0.000 -1.712) 1.712 6.671 ( 0.000 -0.000 -1.712) 1.712 9.097 ( -0.000 0.000 23.031) 23.031 9.439 ( -0.000 0.000 49.482) 49.482 9.598 ( 0.000 -0.000 -21.207) 21.207 10.247 ( -0.000 0.000 36.706) 36.706 10.247 ( -0.000 0.000 36.706) 36.706 10.461 ( 0.000 -0.000 -40.224) 40.224 11.337 ( 0.000 -0.000 -25.531) 25.531 11.337 ( 0.000 -0.000 -25.531) 25.531 11.841 ( -0.000 0.000 5.658) 5.658 11.967 ( 0.000 -0.000 -5.482) 5.482 13.022 ( 0.000 -0.000 -0.025) 0.025 13.022 ( 0.000 -0.000 -0.025) 0.025 13.316 ( 0.000 -0.000 -6.898) 6.898 13.316 ( 0.000 -0.000 -6.898) 6.898 14.634 ( -0.000 0.000 14.384) 14.384 14.883 ( -0.000 0.000 1.296) 1.296 14.883 ( -0.000 0.000 1.296) 1.296 14.958 ( 0.000 -0.000 -15.534) 15.534 15.395 ( -0.000 0.000 22.796) 22.796 15.793 ( -0.000 0.000 22.424) 22.424 15.956 ( 0.000 -0.000 -25.247) 25.247 16.277 ( 0.000 -0.000 -20.465) 20.465 17.992 ( -0.000 0.000 24.923) 24.923 17.992 ( -0.000 0.000 24.923) 24.923 18.108 ( 0.000 -0.000 -0.073) 0.073 18.108 ( 0.000 -0.000 -0.073) 0.073 18.795 ( 0.000 -0.000 -22.073) 22.073 18.795 ( 0.000 -0.000 -22.073) 22.073 19.254 ( -0.000 0.000 20.175) 20.175 19.364 ( -0.000 0.000 7.744) 7.744 20.715 ( -0.000 0.000 11.876) 11.876 21.282 ( 0.000 -0.000 -35.570) 35.570 22.368 ( -0.000 0.000 6.252) 6.252 22.515 ( 0.000 -0.000 -6.417) 6.417 ======================= Grid point 61 (36/56) ======================= q-point: (-0.45 -0.55 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.496 ( -0.731 0.731 0.000) 1.033 4.531 ( -3.685 3.685 0.000) 5.211 4.752 ( 5.722 -5.722 0.000) 8.092 4.876 ( -4.549 4.549 0.000) 6.433 5.652 ( 5.400 -5.400 0.000) 7.637 5.721 ( -0.011 0.011 0.000) 0.015 6.660 ( 0.097 -0.097 0.000) 0.137 6.818 ( -13.421 13.421 0.000) 18.980 9.195 ( 12.584 -12.584 0.000) 17.797 9.287 ( 5.571 -5.571 0.000) 7.878 9.805 ( 13.740 -13.740 0.000) 19.431 9.867 ( 8.920 -8.920 0.000) 12.615 10.583 ( -6.373 6.373 0.000) 9.012 10.588 ( -6.229 6.229 0.000) 8.810 11.264 ( -8.985 8.985 0.000) 12.707 11.277 ( -10.937 10.937 0.000) 15.468 11.952 ( -4.119 4.119 0.000) 5.825 11.973 ( -6.904 6.904 0.000) 9.763 12.998 ( 2.775 -2.775 0.000) 3.924 13.068 ( -3.440 3.440 0.000) 4.864 13.214 ( 5.073 -5.073 0.000) 7.175 13.223 ( 4.245 -4.245 0.000) 6.003 14.735 ( 5.025 -5.025 0.000) 7.106 14.814 ( -1.999 1.999 0.000) 2.827 14.884 ( 0.599 -0.599 0.000) 0.848 14.962 ( -6.256 6.256 0.000) 8.847 15.628 ( 3.690 -3.690 0.000) 5.218 15.702 ( -2.770 2.770 0.000) 3.917 15.982 ( 5.223 -5.223 0.000) 7.387 16.070 ( -2.447 2.447 0.000) 3.461 17.991 ( 9.267 -9.267 0.000) 13.106 18.102 ( 7.271 -7.271 0.000) 10.283 18.109 ( -1.973 1.973 0.000) 2.790 18.206 ( -1.065 1.065 0.000) 1.507 18.476 ( 10.423 -10.423 0.000) 14.740 18.563 ( 5.906 -5.906 0.000) 8.353 19.453 ( -4.446 4.446 0.000) 6.287 19.469 ( -6.001 6.001 0.000) 8.486 20.910 ( 1.473 -1.473 0.000) 2.083 21.120 ( -15.702 15.702 0.000) 22.206 22.424 ( 1.466 -1.466 0.000) 2.074 22.455 ( -1.231 1.231 0.000) 1.741 ======================= Grid point 148 (37/56) ======================= q-point: ( 0.27 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.156 ( -0.000 -2.377 45.806) 45.868 2.582 ( -0.000 23.357 40.722) 46.945 3.984 ( -0.000 34.160 53.241) 63.258 5.278 ( 0.000 -7.923 -8.387) 11.538 5.423 ( 0.000 1.602 -7.815) 7.978 5.482 ( 0.000 -1.126 -4.827) 4.956 6.671 ( -0.000 -2.162 9.734) 9.972 6.807 ( -0.000 10.900 6.984) 12.945 6.984 ( -0.000 4.083 6.723) 7.865 7.480 ( -0.000 -6.071 11.924) 13.381 7.792 ( -0.000 1.437 19.721) 19.773 8.333 ( -0.000 31.510 27.648) 41.920 10.590 ( 0.000 -0.136 -8.503) 8.504 11.098 ( -0.000 0.089 13.824) 13.824 11.143 ( -0.000 2.373 13.208) 13.420 11.673 ( -0.000 5.995 1.881) 6.284 11.771 ( -0.000 2.433 2.128) 3.233 12.374 ( -0.000 7.990 -2.958) 8.520 12.919 ( -0.000 -1.175 22.899) 22.929 13.767 ( 0.000 -4.442 -5.890) 7.377 13.887 ( -0.000 5.302 -3.683) 6.456 14.093 ( 0.000 -11.179 -15.565) 19.163 14.228 ( 0.000 -0.253 -13.653) 13.656 14.370 ( -0.000 1.865 13.833) 13.958 14.594 ( 0.000 -8.106 4.228) 9.143 14.712 ( -0.000 -0.118 0.712) 0.722 15.373 ( -0.000 11.102 13.674) 17.613 15.383 ( 0.000 7.818 -14.162) 16.177 16.056 ( -0.000 -16.180 17.690) 23.974 16.338 ( -0.000 4.354 12.727) 13.451 17.255 ( 0.000 -5.254 -9.750) 11.075 17.322 ( 0.000 -0.675 -8.383) 8.410 17.963 ( 0.000 -17.302 -14.583) 22.628 18.207 ( 0.000 -6.568 2.426) 7.002 18.785 ( 0.000 10.480 -13.745) 17.284 18.888 ( -0.000 9.738 -9.550) 13.639 19.448 ( 0.000 -13.705 3.840) 14.233 19.495 ( 0.000 -8.532 5.263) 10.025 20.480 ( -0.000 11.697 10.991) 16.051 22.288 ( 0.000 -1.356 -2.687) 3.009 22.665 ( -0.000 0.842 0.718) 1.107 23.679 ( 0.000 3.286 -20.460) 20.722 ======================= Grid point 149 (38/56) ======================= q-point: ( 0.36 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.688 ( -7.423 2.089 39.684) 40.426 3.222 ( 9.052 24.286 35.021) 43.568 4.850 ( -11.306 17.746 25.071) 32.730 5.072 ( 4.185 -8.626 -7.823) 12.374 5.266 ( 11.317 0.150 -0.511) 11.329 5.531 ( -10.639 2.754 -2.327) 11.233 6.740 ( 1.605 -3.517 9.326) 10.095 6.917 ( 10.922 8.039 8.111) 15.803 7.330 ( -19.857 17.728 5.336) 27.149 7.491 ( 11.800 1.363 15.990) 19.919 8.229 ( -25.474 -0.770 27.818) 37.728 9.046 ( 1.745 35.046 32.511) 47.835 10.423 ( -1.245 -8.310 -14.938) 17.139 11.136 ( 11.727 -1.806 6.403) 13.482 11.374 ( -8.170 3.718 11.424) 14.529 11.796 ( -3.212 7.027 2.118) 8.012 11.864 ( -1.357 6.131 5.799) 8.547 12.473 ( -5.345 10.040 -3.297) 11.842 13.152 ( 0.806 -1.869 19.839) 19.943 13.586 ( 18.055 -18.973 -21.940) 34.166 13.624 ( 0.189 -7.693 -8.055) 11.140 13.950 ( -1.628 9.265 -0.541) 9.423 14.061 ( -8.497 -2.454 -18.188) 20.224 14.563 ( 1.358 0.714 16.874) 16.943 14.608 ( 1.139 -1.935 7.759) 8.077 14.764 ( -1.263 2.449 2.142) 3.490 15.221 ( 3.135 -2.336 -13.733) 14.278 15.692 ( -5.461 14.391 8.098) 17.393 16.138 ( -1.821 -9.482 20.043) 22.248 16.483 ( 2.912 -0.304 11.859) 12.215 17.048 ( 0.549 -8.423 -12.466) 15.055 17.205 ( 3.664 2.216 -9.765) 10.662 17.581 ( 14.574 -13.021 -2.278) 19.676 18.258 ( -12.243 -4.060 -2.052) 13.061 18.677 ( 8.138 4.423 -7.251) 11.763 18.907 ( -7.783 -1.849 -6.746) 10.464 19.316 ( 3.860 -7.069 4.643) 9.297 19.486 ( 2.318 -0.572 0.367) 2.415 20.704 ( -0.465 8.937 6.765) 11.218 22.233 ( 1.889 -1.647 -1.989) 3.199 22.679 ( -0.528 0.622 -0.277) 0.862 23.499 ( -6.658 1.199 -22.444) 23.441 ======================= Grid point 150 (39/56) ======================= q-point: ( 0.45 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.226 ( -8.547 3.483 33.273) 34.530 3.713 ( 13.125 21.140 28.878) 38.120 4.813 ( 9.607 -7.061 -8.182) 14.460 4.920 ( 9.601 -7.137 -2.219) 12.167 5.363 ( -4.575 3.469 3.233) 6.590 5.746 ( -12.524 6.379 4.141) 14.652 6.770 ( 2.843 -3.325 7.759) 8.907 6.973 ( 10.242 6.305 8.597) 14.783 7.425 ( 18.173 -0.123 17.190) 25.015 8.085 ( -32.077 34.106 5.362) 47.126 8.917 ( -33.909 -1.501 36.108) 49.556 9.758 ( 4.133 29.949 29.497) 42.239 10.100 ( -3.420 -15.532 -19.871) 25.452 10.943 ( 19.433 -2.624 -4.796) 20.188 11.632 ( -9.349 4.192 7.691) 12.811 11.939 ( -4.412 6.074 2.170) 7.814 12.041 ( 0.276 7.220 8.569) 11.208 12.627 ( -9.129 8.991 -5.509) 13.947 12.835 ( 27.360 -20.910 -18.376) 39.031 13.247 ( 2.802 -6.516 6.306) 9.491 13.451 ( -2.052 -8.632 -7.578) 11.668 13.971 ( -11.710 2.516 -16.606) 20.475 14.132 ( -1.903 11.223 6.252) 12.987 14.607 ( 4.191 -4.539 3.898) 7.305 14.734 ( 5.649 -0.144 16.138) 17.099 14.822 ( 1.030 3.387 2.141) 4.137 15.022 ( -0.375 -7.059 -5.142) 8.741 15.961 ( -6.220 14.574 -2.703) 16.075 16.289 ( 0.140 -0.812 12.911) 12.937 16.550 ( -4.605 -10.129 11.465) 15.977 16.791 ( -0.258 -10.367 -13.090) 16.700 17.100 ( 11.438 6.682 -1.123) 13.294 17.306 ( 17.067 -7.410 3.783) 18.987 18.315 ( -8.788 -1.262 -2.714) 9.284 18.556 ( 4.315 -1.186 -4.162) 6.111 18.890 ( -8.038 -7.394 -2.681) 11.246 19.272 ( 4.577 -1.553 0.565) 4.866 19.486 ( 4.169 5.670 4.254) 8.223 20.829 ( 0.277 4.602 1.713) 4.919 22.173 ( 2.885 -1.329 -0.314) 3.192 22.682 ( -0.916 0.128 -1.380) 1.662 23.362 ( -12.859 0.013 -22.349) 25.784 ======================= Grid point 151 (40/56) ======================= q-point: ( 0.55 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.660 ( -1.881 2.186 23.689) 23.864 4.011 ( 17.902 10.815 19.736) 28.757 4.574 ( 7.983 -1.660 -2.449) 8.514 4.703 ( 10.256 -7.909 1.890) 13.089 5.425 ( -3.342 0.508 -1.905) 3.880 5.927 ( -9.335 1.916 -3.287) 10.081 6.781 ( 4.264 -1.371 6.042) 7.521 7.011 ( 8.787 2.447 8.135) 12.222 7.422 ( 20.832 0.365 20.690) 29.363 8.878 ( -33.147 33.685 -0.208) 47.259 9.535 ( -1.484 -21.992 -20.662) 30.212 9.740 ( -33.560 -3.769 28.516) 44.200 10.282 ( 12.823 10.572 2.897) 16.870 10.606 ( 20.224 5.228 0.205) 20.889 11.814 ( -5.713 1.614 2.190) 6.327 12.041 ( 0.476 0.477 -0.969) 1.180 12.127 ( 17.730 -8.176 -0.826) 19.541 12.180 ( 8.542 -1.458 6.215) 10.664 12.839 ( -11.091 10.916 -3.143) 15.876 13.104 ( 1.696 -10.176 -6.631) 12.264 13.344 ( -2.688 -3.737 -3.853) 6.003 14.008 ( -12.639 6.574 -12.410) 18.893 14.252 ( -0.555 -2.850 -0.184) 2.910 14.559 ( 3.726 0.898 4.808) 6.149 14.791 ( 11.048 0.420 12.230) 16.486 14.862 ( 2.793 -0.620 4.596) 5.414 14.975 ( 1.465 -1.876 3.544) 4.269 16.080 ( -9.148 7.235 -12.220) 16.892 16.376 ( -5.079 0.411 -0.666) 5.139 16.564 ( -1.314 -6.752 -8.524) 10.953 16.670 ( -3.539 -5.267 13.738) 15.133 17.068 ( 17.591 3.438 10.335) 20.690 17.103 ( 15.781 -1.633 6.484) 17.140 18.376 ( -6.761 0.185 -1.567) 6.943 18.474 ( 0.468 -0.007 -4.586) 4.610 18.862 ( -7.980 -6.936 -3.230) 11.055 19.197 ( 10.452 2.200 3.179) 11.144 19.582 ( 1.807 2.945 5.754) 6.712 20.854 ( -0.209 0.984 -1.355) 1.688 22.140 ( 2.517 -0.409 1.560) 2.990 22.676 ( -1.481 -0.079 -1.911) 2.419 23.290 ( -17.464 -0.105 -20.519) 26.945 ======================= Grid point 160 (41/56) ======================= q-point: ( 0.36 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.147 ( -0.000 -5.809 40.820) 41.231 3.438 ( -0.000 16.190 34.547) 38.153 4.935 ( -0.000 6.064 22.954) 23.742 5.101 ( 0.000 -6.295 -7.302) 9.641 5.302 ( -0.000 9.893 3.495) 10.492 5.411 ( 0.000 -1.531 -0.648) 1.662 6.852 ( -0.000 6.452 4.477) 7.854 6.888 ( -0.000 12.119 0.469) 12.128 7.289 ( -0.000 -10.188 22.979) 25.136 7.875 ( -0.000 -4.648 23.125) 23.587 8.410 ( -0.000 -1.806 34.410) 34.457 9.025 ( -0.000 35.106 33.761) 48.706 10.326 ( 0.000 -5.313 -15.029) 15.940 11.321 ( 0.000 -6.387 1.550) 6.572 11.451 ( -0.000 -2.722 13.112) 13.391 11.704 ( -0.000 6.266 -0.437) 6.281 11.833 ( -0.000 10.813 6.732) 12.738 12.289 ( -0.000 8.243 -4.823) 9.550 13.433 ( -0.000 -7.030 16.333) 17.782 13.593 ( 0.000 -6.912 -12.993) 14.717 13.647 ( 0.000 -12.362 -18.933) 22.611 13.767 ( 0.000 -0.137 -20.896) 20.897 13.849 ( -0.000 9.104 1.911) 9.302 14.722 ( -0.000 -2.247 6.613) 6.984 14.771 ( -0.000 2.020 3.769) 4.276 14.784 ( -0.000 0.090 20.742) 20.742 15.095 ( 0.000 -0.614 -10.141) 10.159 15.577 ( -0.000 10.919 1.190) 10.984 16.541 ( -0.000 -13.744 25.223) 28.725 16.666 ( -0.000 -5.093 11.907) 12.951 16.980 ( 0.000 -5.163 -13.681) 14.623 17.067 ( 0.000 5.304 -9.262) 10.673 17.849 ( 0.000 -15.002 4.281) 15.601 18.200 ( 0.000 -5.472 -3.278) 6.378 18.567 ( -0.000 10.638 -4.210) 11.441 18.845 ( -0.000 2.217 5.135) 5.593 19.445 ( 0.000 -8.890 -4.127) 9.801 19.495 ( 0.000 -2.845 -4.857) 5.629 20.664 ( -0.000 8.788 5.127) 10.174 22.238 ( 0.000 -0.778 -1.173) 1.407 22.655 ( 0.000 1.154 -2.325) 2.596 23.103 ( 0.000 7.099 -29.804) 30.638 ======================= Grid point 161 (42/56) ======================= q-point: ( 0.45 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.561 ( -4.346 -3.158 36.077) 36.475 3.937 ( 6.368 16.683 27.722) 32.975 4.903 ( 8.044 -5.957 -7.013) 12.222 5.014 ( 0.600 -2.639 -1.865) 3.286 5.373 ( 1.577 -1.462 3.569) 4.167 5.602 ( -9.201 6.731 7.242) 13.506 6.870 ( 11.276 9.536 0.838) 14.791 7.156 ( -8.462 2.535 10.497) 13.720 7.503 ( -13.278 2.077 14.310) 19.632 8.025 ( 22.715 4.740 30.912) 38.652 8.991 ( -29.126 -2.246 38.406) 48.253 9.789 ( 1.613 31.809 32.370) 45.412 10.011 ( -0.999 -14.049 -20.849) 25.160 11.097 ( 15.504 -4.346 -12.605) 20.449 11.597 ( -7.237 -0.457 8.112) 10.881 11.830 ( -5.623 6.888 1.888) 9.090 12.060 ( 1.930 11.591 10.042) 15.457 12.354 ( -6.726 9.085 -7.314) 13.464 13.094 ( 17.405 -15.911 -19.172) 30.392 13.393 ( 2.764 -9.398 -5.980) 11.477 13.457 ( -1.244 -6.882 -3.421) 7.785 13.584 ( -10.059 2.441 -21.836) 24.165 14.103 ( -1.591 9.784 15.135) 18.092 14.774 ( 2.566 -5.020 8.243) 9.986 14.820 ( 3.141 2.498 2.561) 4.761 14.970 ( -3.380 -1.777 0.790) 3.899 15.031 ( 2.159 -0.409 15.512) 15.667 15.676 ( -3.987 11.703 -10.960) 16.522 16.511 ( 6.522 -8.716 -2.638) 11.201 16.737 ( -4.522 -11.501 5.987) 13.732 16.752 ( -2.728 -9.423 -0.157) 9.811 17.167 ( 6.015 8.790 14.634) 18.099 17.660 ( 16.184 -11.063 6.164) 20.550 18.196 ( -9.328 -1.985 -3.105) 10.030 18.581 ( 5.415 0.544 -1.864) 5.753 18.889 ( -7.710 -8.879 2.562) 12.036 19.329 ( 4.424 -0.582 -2.442) 5.087 19.470 ( -0.131 6.132 0.047) 6.134 20.788 ( 0.611 6.695 1.085) 6.810 22.217 ( 1.982 -0.819 0.894) 2.324 22.638 ( -1.417 1.574 -4.627) 5.089 22.886 ( -8.659 6.083 -30.123) 31.927 ======================= Grid point 162 (43/56) ======================= q-point: ( 0.55 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.942 ( -1.010 -1.400 27.662) 27.716 4.280 ( 9.126 9.792 20.333) 24.343 4.666 ( 10.197 -2.203 -3.712) 11.073 4.917 ( 5.438 -7.209 1.280) 9.121 5.380 ( -0.835 -0.821 0.300) 1.209 5.774 ( -7.912 1.906 -1.949) 8.368 6.850 ( 12.013 10.413 -0.624) 15.911 7.305 ( -2.409 -15.737 20.901) 26.274 7.860 ( 2.331 10.152 15.013) 18.272 8.292 ( -2.426 19.407 18.595) 26.987 9.508 ( -1.070 -24.102 -27.583) 36.645 9.769 ( -32.311 -1.085 37.700) 49.664 10.352 ( 10.886 10.293 6.523) 16.340 10.704 ( 17.456 10.283 -5.231) 20.924 11.744 ( -5.373 2.179 0.790) 5.852 11.982 ( -6.134 3.101 2.200) 7.217 12.201 ( 3.331 6.315 1.196) 7.239 12.511 ( -2.422 1.802 2.237) 3.757 12.575 ( 9.283 -4.469 -6.677) 12.278 13.149 ( 1.745 -11.120 -10.583) 15.449 13.328 ( 2.397 -3.478 -6.797) 8.003 13.585 ( -15.336 8.676 -15.593) 23.529 14.305 ( 2.307 -0.291 5.536) 6.005 14.701 ( 2.615 -7.624 5.900) 9.988 14.884 ( 4.400 4.625 8.300) 10.471 15.015 ( -1.005 0.400 2.572) 2.790 15.174 ( 8.915 -2.812 18.847) 21.038 15.712 ( -10.162 9.858 -15.613) 21.076 16.305 ( -1.054 -4.673 -11.911) 12.838 16.512 ( -0.731 -6.068 -11.759) 13.252 16.912 ( -1.647 -10.275 20.259) 22.775 17.367 ( 10.856 4.844 21.420) 24.498 17.413 ( 18.789 -6.646 5.945) 20.798 18.265 ( -8.587 0.870 -1.693) 8.796 18.450 ( 3.867 -2.910 -5.977) 7.691 18.825 ( -6.577 -12.003 -8.498) 16.110 19.319 ( 8.145 6.022 7.778) 12.771 19.601 ( -2.490 4.842 5.438) 7.696 20.827 ( 1.929 3.439 -0.357) 3.959 22.199 ( 2.652 -0.595 2.354) 3.596 22.622 ( -2.471 1.310 -4.782) 5.540 22.769 ( -17.022 5.714 -27.928) 33.202 ======================= Grid point 163 (44/56) ======================= q-point: (-0.36 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.982 ( 22.469 -5.217 3.805) 23.378 4.433 ( 0.569 -3.872 17.487) 17.919 4.677 ( 7.222 4.932 9.385) 12.828 4.794 ( 3.905 -4.282 5.451) 7.956 5.371 ( -0.502 0.082 -2.623) 2.672 5.798 ( -4.475 -0.472 -6.962) 8.289 6.825 ( 12.045 10.958 -0.931) 16.310 7.362 ( -1.447 -20.928 22.583) 30.823 7.975 ( 24.492 0.423 24.396) 34.572 8.847 ( -14.526 5.703 -9.954) 18.509 8.915 ( -11.950 -5.632 -17.696) 22.083 9.772 ( 36.045 -2.324 -32.314) 48.465 10.457 ( -19.879 -3.248 27.114) 33.777 10.884 ( 6.442 2.979 12.275) 14.179 11.738 ( 1.606 2.272 -9.542) 9.939 12.077 ( -5.471 -5.598 4.249) 8.907 12.245 ( 1.195 7.986 9.514) 12.479 12.353 ( 9.294 -4.326 7.616) 12.771 12.752 ( -9.682 -1.725 -6.403) 11.735 12.943 ( -1.867 1.987 -3.170) 4.181 13.234 ( 0.050 4.503 -6.314) 7.755 13.712 ( -19.575 1.906 -12.304) 23.199 14.218 ( 8.263 2.081 -1.539) 8.659 14.686 ( 1.559 -5.749 4.349) 7.376 14.974 ( 5.496 3.799 5.675) 8.766 15.006 ( 5.426 -4.547 4.216) 8.240 15.166 ( 16.510 -3.583 12.384) 20.947 15.810 ( -17.786 4.217 -9.924) 20.799 16.222 ( -9.830 1.512 -8.456) 13.054 16.400 ( -2.327 2.758 -6.955) 7.836 16.861 ( 16.807 -6.865 2.379) 18.310 17.361 ( 5.791 -1.806 18.209) 19.193 17.468 ( 14.468 -3.492 18.792) 23.972 18.295 ( -0.868 -1.843 -7.297) 7.576 18.393 ( -5.900 2.913 -1.138) 6.677 18.667 ( -2.740 0.660 -12.716) 13.024 19.391 ( 5.768 -0.569 11.156) 12.572 19.671 ( 2.139 -1.191 1.419) 2.830 20.853 ( -0.253 1.356 2.756) 3.082 22.198 ( 2.353 -0.500 3.303) 4.086 22.622 ( -2.808 1.029 -2.581) 3.950 22.772 ( -23.033 5.990 -23.129) 33.186 ======================= Grid point 164 (45/56) ======================= q-point: (-0.27 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.594 ( 30.976 -7.127 -2.177) 31.860 4.351 ( 18.945 -18.749 9.227) 28.206 4.762 ( -2.973 6.335 5.710) 9.032 4.939 ( -3.690 3.804 8.891) 10.351 5.340 ( 0.390 1.180 -3.365) 3.587 5.713 ( 1.360 -3.327 -7.420) 8.245 6.808 ( 11.679 10.839 -0.351) 15.938 7.376 ( 0.326 -22.894 22.399) 32.031 7.850 ( 13.490 -13.591 -0.292) 19.152 8.280 ( 19.478 -21.086 -2.827) 28.845 8.937 ( 36.692 2.266 -33.295) 49.598 9.524 ( -26.537 25.834 -0.598) 37.040 10.438 ( 21.635 -22.960 2.909) 31.681 11.085 ( -9.287 -0.895 18.929) 21.104 11.581 ( 4.794 0.693 -13.254) 14.112 12.036 ( 1.441 -10.487 0.632) 10.605 12.263 ( 12.130 -5.841 4.490) 14.193 12.538 ( -9.388 -3.522 -2.947) 10.451 12.727 ( -13.207 11.525 11.646) 21.045 13.152 ( -8.820 11.628 2.483) 14.805 13.273 ( 0.117 9.096 -3.045) 9.593 13.707 ( -15.021 -8.962 -11.475) 20.920 14.243 ( 3.038 5.964 -0.158) 6.695 14.632 ( 2.710 -0.858 2.062) 3.512 14.911 ( 4.433 -5.425 2.475) 7.431 14.958 ( 4.787 0.305 -0.667) 4.843 15.027 ( 19.902 -1.723 5.045) 20.604 15.931 ( -17.897 -7.902 -3.618) 19.896 16.328 ( -4.150 7.711 0.018) 8.757 16.502 ( -10.217 12.698 -2.380) 16.472 16.575 ( 21.218 -1.128 -3.406) 21.519 17.384 ( 11.899 -10.355 8.604) 17.967 17.506 ( 6.129 2.461 15.006) 16.395 18.195 ( -1.941 -1.451 -8.022) 8.380 18.512 ( -5.153 4.969 3.330) 7.895 18.653 ( -3.320 9.877 -8.876) 13.688 19.388 ( 6.443 -4.364 4.748) 9.116 19.606 ( 1.633 -4.741 0.380) 5.029 20.896 ( -0.349 -2.200 2.888) 3.647 22.206 ( 1.686 -0.093 2.720) 3.201 22.646 ( -2.686 0.667 -0.908) 2.913 22.909 ( -25.866 5.308 -12.492) 29.211 ======================= Grid point 165 (46/56) ======================= q-point: (-0.18 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.125 ( 35.940 -5.958 0.000) 36.430 3.901 ( 27.525 -23.343 0.000) 36.090 4.928 ( -5.368 8.301 0.000) 9.886 5.036 ( 0.428 -2.153 -0.000) 2.195 5.354 ( -1.354 3.162 0.000) 3.440 5.533 ( 8.308 -9.007 -0.000) 12.253 6.792 ( 11.316 9.085 0.000) 14.511 7.302 ( 1.752 -24.033 -0.000) 24.096 7.416 ( 5.352 -20.082 -0.000) 20.782 7.895 ( 30.781 -5.500 0.000) 31.269 8.357 ( 30.705 2.503 0.000) 30.807 9.812 ( 31.453 -33.308 -0.000) 45.812 10.055 ( -21.904 18.924 -0.000) 28.947 11.289 ( -3.072 -2.413 -0.000) 3.906 11.400 ( 8.921 1.265 0.000) 9.010 11.888 ( 2.272 -9.691 -0.000) 9.953 12.052 ( 12.148 -8.459 0.000) 14.803 12.502 ( -6.110 -9.306 -0.000) 11.133 13.251 ( -21.479 19.734 -0.000) 29.168 13.283 ( 9.938 6.362 0.000) 11.800 13.414 ( -10.238 10.494 0.000) 14.661 13.746 ( -17.289 -0.180 -0.000) 17.290 14.115 ( 6.698 -12.341 -0.000) 14.041 14.658 ( 5.219 3.199 0.000) 6.122 14.806 ( 18.823 -2.198 0.000) 18.951 14.842 ( 4.143 -4.000 0.000) 5.759 15.005 ( -10.798 7.642 -0.000) 13.229 15.890 ( -2.167 -15.712 -0.000) 15.861 16.302 ( 22.679 3.362 0.000) 22.927 16.487 ( 0.428 11.216 0.000) 11.224 16.783 ( -14.184 11.915 -0.000) 18.524 17.235 ( 0.724 -9.002 -0.000) 9.031 17.580 ( 6.158 7.946 0.000) 10.053 18.152 ( -1.827 -0.525 -0.000) 1.901 18.680 ( -7.123 1.366 -0.000) 7.253 18.717 ( -2.122 10.283 0.000) 10.500 19.316 ( 3.863 0.673 0.000) 3.921 19.548 ( 0.532 -5.143 -0.000) 5.171 20.849 ( 2.851 -6.519 -0.000) 7.115 22.218 ( -0.278 0.833 0.000) 0.878 22.669 ( -1.614 -0.034 -0.000) 1.615 23.177 ( -25.203 2.575 -0.000) 25.334 ======================= Grid point 172 (47/56) ======================= q-point: ( 0.45 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.946 ( -0.000 -2.119 29.643) 29.719 4.101 ( -0.000 10.724 23.925) 26.218 4.953 ( 0.000 -3.219 -5.759) 6.598 4.965 ( 0.000 -1.377 -5.950) 6.107 5.465 ( -0.000 -3.089 5.044) 5.915 5.601 ( -0.000 2.190 10.260) 10.491 6.856 ( -0.000 11.902 -2.506) 12.163 6.883 ( -0.000 12.641 -0.953) 12.677 7.976 ( -0.000 -26.591 35.007) 43.961 8.519 ( -0.000 4.318 34.377) 34.647 9.278 ( -0.000 -3.428 41.311) 41.453 9.825 ( -0.000 30.988 36.443) 47.837 9.921 ( 0.000 -11.473 -20.671) 23.642 11.047 ( 0.000 -7.490 -24.187) 25.320 11.658 ( -0.000 -1.881 2.270) 2.949 11.721 ( -0.000 6.473 0.780) 6.520 12.005 ( -0.000 16.129 4.396) 16.717 12.143 ( 0.000 4.634 -7.947) 9.199 13.134 ( 0.000 -8.332 -16.649) 18.618 13.233 ( 0.000 1.500 -18.765) 18.825 13.407 ( 0.000 -8.410 -9.803) 12.916 13.474 ( 0.000 -3.421 -8.147) 8.836 14.235 ( -0.000 3.167 21.369) 21.602 14.854 ( -0.000 2.156 3.143) 3.811 14.881 ( -0.000 4.108 5.003) 6.473 14.987 ( 0.000 -6.943 5.448) 8.826 15.279 ( -0.000 -0.017 22.311) 22.311 15.389 ( 0.000 7.154 -15.794) 17.339 16.449 ( 0.000 -4.409 -20.534) 21.002 16.654 ( 0.000 -4.530 -16.733) 17.335 17.168 ( -0.000 -13.543 29.848) 32.777 17.376 ( -0.000 3.517 26.752) 26.982 17.983 ( 0.000 -12.634 3.863) 13.211 18.110 ( 0.000 -3.113 -3.780) 4.897 18.636 ( -0.000 -1.600 6.856) 7.040 18.975 ( 0.000 -10.854 -0.130) 10.854 19.316 ( -0.000 4.421 -3.462) 5.615 19.349 ( -0.000 8.217 -3.192) 8.815 20.721 ( -0.000 7.268 1.097) 7.350 22.256 ( -0.000 -0.263 3.021) 3.033 22.280 ( 0.000 10.851 -35.332) 36.961 22.643 ( 0.000 -0.270 -6.124) 6.130 ======================= Grid point 173 (48/56) ======================= q-point: ( 0.55 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.241 ( 0.365 0.090 23.296) 23.299 4.435 ( 0.389 8.585 16.116) 18.264 4.761 ( 10.886 -2.970 -5.685) 12.635 4.960 ( -4.843 -1.596 -2.248) 5.573 5.459 ( 3.341 -4.352 4.396) 7.030 5.684 ( -4.361 -0.815 0.044) 4.437 6.841 ( 13.069 12.680 -2.105) 18.331 7.245 ( -21.653 20.120 -0.173) 29.558 8.043 ( -2.515 -27.257 30.170) 40.737 8.819 ( 27.686 4.968 37.763) 47.087 9.446 ( -2.705 -22.420 -25.671) 34.190 9.893 ( -23.968 -2.414 38.560) 45.466 10.433 ( 9.985 10.065 6.724) 15.691 10.638 ( 7.269 9.123 -12.044) 16.767 11.657 ( -1.186 4.222 -5.557) 7.079 11.844 ( -6.439 9.261 -3.869) 11.924 12.111 ( -3.228 2.640 -4.041) 5.807 12.254 ( -7.873 16.113 -1.637) 18.008 12.842 ( 11.495 -9.361 -0.232) 14.827 13.139 ( -2.205 -4.436 -11.483) 12.506 13.219 ( -5.157 -1.199 -9.714) 11.063 13.317 ( 2.128 -2.940 -9.294) 9.977 14.440 ( 2.835 -0.221 12.224) 12.550 14.849 ( 4.253 -2.613 1.720) 5.280 14.946 ( -2.068 0.520 0.111) 2.135 15.102 ( 2.048 1.016 19.435) 19.569 15.313 ( -8.418 7.292 -17.158) 20.456 15.500 ( 4.589 -1.222 20.607) 21.148 16.164 ( -0.695 -4.376 -20.489) 20.963 16.409 ( -0.079 -4.214 -16.343) 16.878 17.327 ( 1.647 -15.253 26.411) 30.544 17.674 ( 4.778 0.192 22.143) 22.653 17.776 ( 16.148 -7.498 7.662) 19.382 18.141 ( -9.214 -0.570 -1.379) 9.334 18.484 ( 5.363 -8.354 -9.576) 13.793 18.777 ( -2.985 -12.052 -15.026) 19.492 19.411 ( 4.394 8.436 10.381) 14.080 19.539 ( -6.193 8.002 5.884) 11.705 20.819 ( 3.074 6.982 4.635) 8.926 22.063 ( -10.672 11.352 -32.919) 36.420 22.302 ( -0.751 0.353 2.846) 2.965 22.579 ( -0.932 -0.381 -5.415) 5.508 ======================= Grid point 174 (49/56) ======================= q-point: ( 0.64 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.331 ( 18.986 -4.673 5.826) 20.402 4.560 ( -0.532 0.207 5.574) 5.603 4.729 ( -2.334 7.187 7.064) 10.344 4.946 ( 1.008 -5.155 0.848) 5.321 5.395 ( 4.752 -2.946 0.488) 5.612 5.701 ( -4.549 -1.742 -2.861) 5.649 6.817 ( 13.089 12.752 -1.286) 18.319 7.727 ( -19.299 7.097 10.000) 22.865 8.142 ( -6.556 -11.021 18.639) 22.624 8.736 ( 3.891 -20.199 -13.256) 24.472 9.064 ( 22.612 -4.306 19.280) 30.027 9.817 ( 33.090 -1.503 -34.412) 47.764 10.561 ( -22.599 -1.976 29.165) 36.949 10.915 ( -6.321 6.715 2.743) 9.621 11.623 ( 5.324 6.685 -7.445) 11.334 12.007 ( -6.269 14.813 -1.752) 16.180 12.190 ( -7.591 1.269 2.106) 7.980 12.469 ( -13.516 -2.198 -2.192) 13.868 12.731 ( 8.536 -1.532 10.648) 13.733 12.931 ( 3.377 -5.198 -5.128) 8.045 13.095 ( 3.849 3.103 -12.351) 13.304 13.355 ( -15.525 4.864 -4.802) 16.963 14.382 ( 16.175 -3.683 2.332) 16.752 14.801 ( 1.885 -3.967 2.566) 5.086 14.966 ( -1.515 2.243 -2.304) 3.555 15.249 ( 7.704 -4.000 14.359) 16.779 15.424 ( -18.746 7.669 -6.772) 21.356 15.544 ( 15.387 -5.038 11.634) 19.938 15.977 ( -8.460 0.888 -13.672) 16.102 16.258 ( -4.451 0.728 -8.968) 10.038 17.228 ( 19.141 -13.926 5.205) 24.236 17.643 ( 4.827 -5.245 13.867) 15.592 17.891 ( 10.707 -4.781 22.061) 24.984 18.221 ( -4.561 -2.690 -5.175) 7.404 18.277 ( -3.031 0.719 -5.629) 6.433 18.494 ( 0.240 -2.281 -17.714) 17.862 19.554 ( 2.157 2.030 9.664) 10.108 19.682 ( -0.769 1.827 -0.217) 1.994 20.899 ( 5.739 4.410 6.424) 9.677 22.090 ( -23.009 11.628 -17.692) 31.267 22.321 ( 1.246 -0.410 0.079) 1.314 22.552 ( -3.307 0.763 -3.135) 4.620 ======================= Grid point 175 (50/56) ======================= q-point: (-0.27 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.000 ( 27.028 -7.935 0.000) 28.169 4.641 ( -1.039 0.033 -0.000) 1.040 4.809 ( 9.880 -7.062 0.000) 12.144 4.898 ( -6.514 3.495 -0.000) 7.392 5.327 ( 3.575 0.303 0.000) 3.588 5.697 ( -2.064 -1.972 -0.000) 2.855 6.807 ( 12.569 12.477 0.000) 17.710 7.891 ( -6.525 -25.693 -0.000) 26.508 8.000 ( 3.389 -24.569 -0.000) 24.802 8.736 ( -14.190 19.905 0.000) 24.446 8.917 ( 34.668 -11.091 0.000) 36.399 9.166 ( 22.588 10.382 0.000) 24.860 10.804 ( 5.565 -9.131 -0.000) 10.693 11.061 ( -18.901 -1.570 -0.000) 18.966 11.541 ( 9.773 4.520 0.000) 10.768 12.154 ( -2.801 -5.580 -0.000) 6.243 12.378 ( -2.806 17.330 0.000) 17.555 12.485 ( -12.561 -13.216 -0.000) 18.233 12.604 ( 5.406 -7.298 -0.000) 9.082 12.969 ( -4.792 7.180 0.000) 8.632 13.117 ( -1.216 13.683 0.000) 13.737 13.550 ( -20.355 -4.553 -0.000) 20.858 14.202 ( 15.197 8.359 0.000) 17.344 14.736 ( 3.325 -5.520 -0.000) 6.444 14.973 ( -0.003 -1.123 -0.000) 1.123 15.129 ( 11.390 -8.121 0.000) 13.989 15.334 ( 21.415 -4.312 0.000) 21.845 15.689 ( -22.706 2.918 -0.000) 22.892 16.107 ( -14.967 7.693 -0.000) 16.828 16.306 ( -3.827 6.239 0.000) 7.319 16.873 ( 22.909 -8.429 0.000) 24.410 17.653 ( 5.909 -0.592 0.000) 5.938 17.748 ( 15.490 -13.430 0.000) 20.501 18.139 ( -2.813 -3.181 -0.000) 4.247 18.401 ( -8.205 5.498 -0.000) 9.877 18.450 ( -1.369 8.751 0.000) 8.858 19.571 ( 8.250 -4.386 0.000) 9.343 19.640 ( -0.546 -1.684 -0.000) 1.770 20.926 ( 1.475 1.173 0.000) 1.885 22.265 ( 3.638 -1.339 0.000) 3.876 22.430 ( -28.231 10.319 -0.000) 30.057 22.591 ( -3.829 1.141 -0.000) 3.996 ======================= Grid point 184 (51/56) ======================= q-point: ( 0.55 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.445 ( -0.000 2.184 13.791) 13.962 4.488 ( -0.000 5.794 9.667) 11.271 4.842 ( -0.000 -0.641 -3.939) 3.991 4.843 ( -0.000 -0.533 -4.186) 4.220 5.599 ( -0.000 -4.527 5.818) 7.372 5.687 ( -0.000 -4.242 -1.200) 4.409 6.813 ( 0.000 12.559 -0.638) 12.575 6.837 ( 0.000 13.764 -2.366) 13.966 8.734 ( 0.000 -29.406 31.341) 42.976 9.379 ( -0.000 -20.676 -26.081) 33.282 9.399 ( -0.000 3.784 42.322) 42.491 10.206 ( -0.000 -3.606 33.532) 33.725 10.333 ( -0.000 -3.402 -34.383) 34.551 10.543 ( -0.000 14.555 19.678) 24.476 11.432 ( -0.000 9.655 -15.065) 17.893 11.578 ( -0.000 14.544 -16.266) 21.820 11.996 ( -0.000 13.011 -0.518) 13.022 12.026 ( -0.000 4.196 -2.336) 4.803 13.008 ( -0.000 -1.785 3.329) 3.777 13.022 ( 0.000 0.217 -0.418) 0.471 13.201 ( -0.000 -9.027 -7.025) 11.438 13.261 ( -0.000 -4.017 -9.641) 10.445 14.619 ( -0.000 -0.657 14.278) 14.293 14.888 ( 0.000 1.013 -2.244) 2.462 14.918 ( 0.000 1.628 1.025) 1.923 15.004 ( -0.000 3.326 -14.408) 14.787 15.378 ( -0.000 -1.286 24.071) 24.106 15.777 ( -0.000 -1.141 21.678) 21.708 15.939 ( -0.000 -1.883 -24.504) 24.576 16.243 ( -0.000 -2.749 -19.670) 19.861 17.821 ( -0.000 -15.746 24.956) 29.508 17.941 ( -0.000 -5.745 12.426) 13.690 18.061 ( -0.000 -0.669 1.116) 1.301 18.068 ( -0.000 -2.259 12.468) 12.671 18.513 ( -0.000 -15.620 -15.649) 22.111 18.677 ( -0.000 -8.567 -21.257) 22.919 19.456 ( -0.000 10.696 9.155) 14.079 19.462 ( -0.000 6.901 7.071) 9.881 20.848 ( -0.000 10.139 14.778) 17.922 21.449 ( -0.000 12.323 -35.510) 37.588 22.366 ( -0.000 -0.164 6.212) 6.214 22.512 ( -0.000 -0.333 -6.347) 6.355 ======================= Grid point 185 (52/56) ======================= q-point: (-0.36 -0.55 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.555 ( 1.581 4.044 0.000) 4.342 4.622 ( 5.601 -0.777 0.000) 5.654 4.658 ( 5.103 2.102 0.000) 5.519 4.929 ( -7.950 -0.093 -0.000) 7.951 5.523 ( 6.999 -5.272 0.000) 8.762 5.666 ( -5.084 -3.759 -0.000) 6.322 6.813 ( 13.454 13.093 0.000) 18.774 7.233 ( -23.375 22.606 -0.000) 32.518 8.700 ( 4.955 -28.778 -0.000) 29.202 8.801 ( -5.135 -31.503 -0.000) 31.918 9.734 ( 26.906 5.777 0.000) 27.519 9.742 ( 22.015 -1.938 0.000) 22.100 10.639 ( -16.978 -1.830 -0.000) 17.076 10.657 ( -14.452 0.678 -0.000) 14.468 11.545 ( 5.753 13.328 0.000) 14.516 11.678 ( -6.198 21.351 0.000) 22.232 12.091 ( -3.638 6.120 0.000) 7.120 12.213 ( -15.335 9.876 -0.000) 18.241 12.940 ( 8.516 -2.255 0.000) 8.809 13.048 ( 4.688 -6.399 -0.000) 7.933 13.065 ( 3.660 -8.305 -0.000) 9.076 13.149 ( -9.170 2.996 -0.000) 9.647 14.639 ( 15.367 -2.790 0.000) 15.618 14.867 ( -5.079 2.956 -0.000) 5.877 14.874 ( 3.623 -1.189 0.000) 3.814 15.102 ( -16.019 5.192 -0.000) 16.839 15.533 ( 9.359 -4.844 0.000) 10.538 15.742 ( -9.002 0.795 -0.000) 9.037 15.859 ( 13.152 -4.885 0.000) 14.030 16.100 ( -8.104 0.648 -0.000) 8.130 17.663 ( 17.727 -16.995 0.000) 24.558 17.867 ( 1.249 -11.233 -0.000) 11.302 18.157 ( -4.143 1.710 -0.000) 4.482 18.166 ( -3.405 -3.514 -0.000) 4.893 18.320 ( 5.484 -12.019 -0.000) 13.211 18.335 ( 2.693 -1.180 0.000) 2.940 19.579 ( -0.755 5.201 0.000) 5.256 19.617 ( -3.074 5.374 0.000) 6.191 21.012 ( 15.017 7.721 0.000) 16.886 21.499 ( -25.721 15.578 -0.000) 30.070 22.392 ( 3.792 -1.323 0.000) 4.016 22.477 ( -3.650 0.725 -0.000) 3.721 ======================= Grid point 297 (53/56) ======================= q-point: ( 0.55 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.913 ( 0.000 0.287 32.285) 32.286 4.406 ( -0.000 15.001 16.474) 22.281 4.850 ( 0.000 -5.435 -1.635) 5.676 4.943 ( -0.000 -0.943 -6.039) 6.112 5.381 ( -0.000 -3.803 3.652) 5.272 5.652 ( -0.000 2.120 1.222) 2.447 7.099 ( -0.000 -4.597 12.434) 13.257 7.271 ( 0.000 24.630 -2.917) 24.802 7.578 ( 0.000 3.406 12.117) 12.586 8.686 ( -0.000 9.464 37.987) 39.148 9.140 ( -0.000 -10.435 30.506) 32.241 9.521 ( -0.000 -21.167 -18.989) 28.436 10.451 ( 0.000 22.617 23.738) 32.788 10.999 ( -0.000 2.188 -21.894) 22.003 11.615 ( -0.000 -2.042 9.490) 9.707 11.928 ( -0.000 11.033 0.542) 11.046 12.267 ( -0.000 6.604 -14.081) 15.553 12.342 ( -0.000 13.132 10.240) 16.653 12.836 ( 0.000 -17.665 -12.703) 21.758 13.187 ( 0.000 -10.507 -9.321) 14.045 13.325 ( 0.000 2.294 -10.822) 11.062 13.367 ( 0.000 -1.192 -9.760) 9.833 14.330 ( 0.000 3.002 11.240) 11.634 14.766 ( 0.000 -10.392 5.743) 11.873 14.918 ( 0.000 3.179 2.262) 3.901 14.989 ( 0.000 5.140 10.003) 11.246 15.287 ( 0.000 0.813 21.783) 21.798 15.588 ( 0.000 9.079 -20.901) 22.787 16.299 ( 0.000 -8.532 -16.772) 18.817 16.498 ( 0.000 -8.986 -12.170) 15.128 16.877 ( -0.000 -8.642 27.568) 28.891 17.503 ( -0.000 8.134 20.583) 22.132 17.737 ( -0.000 -7.898 5.900) 9.859 18.088 ( 0.000 1.009 -2.924) 3.093 18.534 ( -0.000 -6.133 -7.836) 9.950 18.691 ( 0.000 -12.532 -3.044) 12.896 19.449 ( -0.000 6.311 8.914) 10.922 19.540 ( 0.000 7.145 0.271) 7.150 20.878 ( 0.000 5.386 1.622) 5.624 22.252 ( -0.000 0.016 3.438) 3.438 22.483 ( 0.000 5.058 -31.381) 31.786 22.625 ( -0.000 -1.600 -6.679) 6.868 ======================= Grid point 298 (54/56) ======================= q-point: ( 0.64 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.256 ( 1.388 1.753 25.717) 25.814 4.568 ( 10.675 1.271 1.617) 10.871 4.789 ( 4.064 6.465 2.409) 8.007 4.879 ( -0.092 -5.419 -0.598) 5.453 5.383 ( 1.234 -1.792 3.399) 4.036 5.675 ( -4.694 0.303 -4.025) 6.191 7.122 ( 8.445 -2.539 11.127) 14.198 7.410 ( 10.638 6.362 7.542) 14.510 7.970 ( -22.614 21.209 1.625) 31.046 8.735 ( 5.613 -20.284 -16.006) 26.442 9.037 ( 19.425 -2.586 20.989) 28.715 9.836 ( -28.843 -2.266 36.944) 46.925 10.510 ( 26.686 2.402 -21.030) 34.062 10.904 ( -7.305 7.137 -1.788) 10.368 11.748 ( -2.428 -0.321 8.912) 9.242 12.004 ( 2.895 5.441 -3.052) 6.878 12.239 ( -5.187 10.733 -8.133) 14.431 12.451 ( -0.717 -8.507 -12.580) 15.203 12.645 ( 2.421 2.017 14.197) 14.542 12.973 ( 3.969 -6.589 -5.064) 9.209 13.221 ( -1.831 -5.284 -5.432) 7.796 13.339 ( -11.131 5.966 -14.736) 19.408 14.406 ( 6.368 -3.631 11.415) 13.566 14.747 ( 3.453 -1.748 5.619) 6.822 14.979 ( -2.843 1.238 0.418) 3.129 15.164 ( 5.770 3.507 13.031) 14.676 15.461 ( -5.950 4.195 -12.199) 14.206 15.492 ( 5.097 0.591 10.780) 11.939 16.041 ( -5.291 -5.333 -15.874) 17.562 16.310 ( -3.699 -3.912 -10.145) 11.485 17.095 ( 3.493 -2.900 22.412) 22.867 17.607 ( 14.077 -2.260 3.521) 14.686 17.776 ( 9.698 4.378 19.844) 22.516 18.155 ( -10.076 1.889 -1.568) 10.371 18.345 ( 0.964 -4.400 -9.779) 10.767 18.552 ( -5.691 -6.996 -7.533) 11.751 19.544 ( 6.871 3.157 6.380) 9.893 19.667 ( -3.186 3.209 3.527) 5.735 20.934 ( 6.018 2.058 6.542) 9.124 22.202 ( -7.458 0.752 -19.554) 20.942 22.325 ( -7.076 0.619 -6.954) 9.941 22.566 ( -1.916 -0.634 -4.382) 4.825 ======================= Grid point 309 (55/56) ======================= q-point: ( 0.64 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.499 ( 0.000 2.349 18.125) 18.276 4.633 ( 0.000 5.332 4.311) 6.857 4.820 ( -0.000 -1.582 -4.052) 4.350 4.822 ( 0.000 -0.222 -2.306) 2.316 5.491 ( -0.000 -4.156 5.513) 6.903 5.607 ( 0.000 -2.218 -4.333) 4.868 7.222 ( -0.000 22.958 -0.819) 22.973 7.223 ( 0.000 17.533 0.373) 17.537 8.061 ( 0.000 -25.353 28.819) 38.384 8.759 ( 0.000 -30.864 -31.542) 44.131 9.546 ( -0.000 7.614 37.674) 38.435 10.089 ( -0.000 -6.769 30.691) 31.429 10.386 ( -0.000 6.123 -27.007) 27.693 10.700 ( 0.000 0.824 -7.671) 7.715 11.759 ( -0.000 16.324 3.317) 16.657 11.880 ( -0.000 12.432 -5.187) 13.471 12.070 ( 0.000 -1.540 2.763) 3.163 12.278 ( 0.000 6.859 -11.716) 13.576 12.881 ( -0.000 -7.654 12.113) 14.328 13.037 ( -0.000 -4.312 -2.985) 5.244 13.068 ( 0.000 4.534 -7.053) 8.385 13.169 ( -0.000 -4.159 -11.110) 11.863 14.625 ( -0.000 1.039 15.943) 15.977 14.891 ( -0.000 -4.128 4.556) 6.148 14.926 ( -0.000 1.670 -2.620) 3.107 15.089 ( 0.000 4.056 -20.665) 21.060 15.367 ( -0.000 1.022 21.302) 21.327 15.761 ( -0.000 -0.003 19.960) 19.960 15.859 ( -0.000 -4.907 -21.431) 21.986 16.174 ( 0.000 -3.036 -16.648) 16.923 17.471 ( -0.000 -11.721 22.766) 25.606 17.755 ( -0.000 -7.963 -2.486) 8.343 18.043 ( -0.000 0.294 22.264) 22.266 18.065 ( -0.000 0.791 2.332) 2.463 18.273 ( 0.000 -5.774 -13.975) 15.120 18.488 ( 0.000 -7.286 -15.311) 16.956 19.602 ( 0.000 4.664 4.431) 6.433 19.635 ( 0.000 5.051 3.982) 6.432 21.070 ( 0.000 7.689 18.687) 20.207 21.702 ( 0.000 7.870 -34.428) 35.316 22.362 ( 0.000 -0.028 5.979) 5.979 22.501 ( 0.000 -0.574 -5.967) 5.995 ======================= Grid point 310 (56/56) ======================= q-point: (-0.27 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.553 ( 19.553 -2.788 0.000) 19.751 4.646 ( 1.956 3.201 0.000) 3.752 4.761 ( -4.376 3.905 -0.000) 5.865 4.879 ( -4.870 -3.841 -0.000) 6.203 5.448 ( 6.689 -0.812 0.000) 6.738 5.599 ( -6.148 -1.553 -0.000) 6.341 7.199 ( 20.976 18.621 0.000) 28.049 7.648 ( -16.092 -0.048 -0.000) 16.092 8.059 ( 3.322 -24.243 -0.000) 24.470 8.255 ( -16.709 -1.408 -0.000) 16.768 9.688 ( 32.435 -4.230 0.000) 32.709 9.911 ( 28.678 8.644 0.000) 29.953 10.538 ( -22.725 -6.423 -0.000) 23.615 10.676 ( -16.710 1.464 -0.000) 16.774 11.823 ( 14.131 10.337 0.000) 17.509 12.087 ( -2.475 1.166 -0.000) 2.736 12.151 ( -11.886 9.948 -0.000) 15.500 12.190 ( -10.088 -10.985 -0.000) 14.914 12.874 ( 13.096 -5.039 0.000) 14.032 12.959 ( 3.215 1.584 0.000) 3.584 13.052 ( -4.642 5.378 0.000) 7.104 13.171 ( -13.495 -2.094 -0.000) 13.656 14.627 ( 21.614 1.126 0.000) 21.643 14.833 ( 5.083 -0.949 0.000) 5.171 14.928 ( -3.834 1.746 -0.000) 4.212 15.157 ( -23.977 -0.815 -0.000) 23.991 15.426 ( 14.645 -4.035 0.000) 15.191 15.766 ( -15.280 2.384 -0.000) 15.465 15.783 ( 17.783 -2.033 0.000) 17.899 16.120 ( -12.085 1.548 -0.000) 12.184 17.390 ( 20.823 -5.106 0.000) 21.440 17.689 ( -4.495 -2.980 -0.000) 5.393 18.098 ( 0.173 -2.246 -0.000) 2.252 18.107 ( 14.409 -5.924 0.000) 15.579 18.199 ( -8.076 1.876 -0.000) 8.291 18.367 ( -7.291 3.473 -0.000) 8.076 19.649 ( 1.790 0.627 0.000) 1.896 19.685 ( 0.623 0.538 0.000) 0.823 21.139 ( 19.399 1.909 0.000) 19.493 21.740 ( -31.263 4.863 -0.000) 31.639 22.369 ( 5.282 -0.672 0.000) 5.324 22.489 ( -5.174 0.438 -0.000) 5.193 =================== 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 3/55902 10.0 2299.845 2299.845 2299.845 0.000 0.000 -0.000 3/55902 20.0 4440.820 4440.820 4440.820 0.000 0.000 -0.000 3/55902 30.0 2445.406 2445.406 2445.406 0.000 0.000 -0.000 3/55902 40.0 1316.489 1316.489 1316.489 0.000 0.000 -0.000 3/55902 50.0 798.578 798.578 798.578 0.000 0.000 -0.000 3/55902 60.0 534.891 534.891 534.891 0.000 0.000 -0.000 3/55902 70.0 383.850 383.850 383.850 0.000 0.000 -0.000 3/55902 80.0 288.314 288.314 288.314 0.000 -0.000 -0.000 3/55902 90.0 223.731 223.731 223.731 0.000 -0.000 -0.000 3/55902 100.0 178.193 178.193 178.193 0.000 -0.000 -0.000 3/55902 110.0 145.147 145.147 145.147 0.000 -0.000 -0.000 3/55902 120.0 120.615 120.615 120.615 0.000 -0.000 -0.000 3/55902 130.0 102.040 102.040 102.040 0.000 -0.000 -0.000 3/55902 140.0 87.714 87.714 87.714 0.000 -0.000 -0.000 3/55902 150.0 76.476 76.476 76.476 0.000 -0.000 -0.000 3/55902 160.0 67.517 67.517 67.517 0.000 -0.000 -0.000 3/55902 170.0 60.268 60.268 60.268 0.000 -0.000 -0.000 3/55902 180.0 54.321 54.321 54.321 0.000 -0.000 -0.000 3/55902 190.0 49.379 49.379 49.379 0.000 -0.000 -0.000 3/55902 200.0 45.225 45.225 45.225 0.000 -0.000 -0.000 3/55902 210.0 41.694 41.694 41.694 0.000 -0.000 -0.000 3/55902 220.0 38.665 38.665 38.665 0.000 -0.000 -0.000 3/55902 230.0 36.042 36.042 36.042 0.000 -0.000 -0.000 3/55902 240.0 33.753 33.753 33.753 0.000 -0.000 -0.000 3/55902 250.0 31.739 31.739 31.739 0.000 -0.000 -0.000 3/55902 260.0 29.955 29.955 29.955 0.000 -0.000 -0.000 3/55902 270.0 28.366 28.366 28.366 0.000 -0.000 -0.000 3/55902 280.0 26.941 26.941 26.941 0.000 -0.000 -0.000 3/55902 290.0 25.656 25.656 25.656 0.000 -0.000 -0.000 3/55902 300.0 24.493 24.493 24.493 0.000 -0.000 -0.000 3/55902 310.0 23.435 23.435 23.435 0.000 -0.000 -0.000 3/55902 320.0 22.468 22.468 22.468 0.000 -0.000 -0.000 3/55902 330.0 21.581 21.581 21.581 0.000 -0.000 -0.000 3/55902 340.0 20.764 20.764 20.764 0.000 -0.000 -0.000 3/55902 350.0 20.010 20.010 20.010 0.000 -0.000 -0.000 3/55902 360.0 19.311 19.311 19.311 0.000 -0.000 -0.000 3/55902 370.0 18.662 18.662 18.662 0.000 -0.000 -0.000 3/55902 380.0 18.057 18.057 18.057 0.000 -0.000 -0.000 3/55902 390.0 17.492 17.492 17.492 0.000 -0.000 -0.000 3/55902 400.0 16.963 16.963 16.963 0.000 -0.000 -0.000 3/55902 410.0 16.467 16.467 16.467 0.000 -0.000 -0.000 3/55902 420.0 16.000 16.000 16.000 0.000 -0.000 -0.000 3/55902 430.0 15.560 15.560 15.560 0.000 -0.000 -0.000 3/55902 440.0 15.145 15.145 15.145 0.000 -0.000 -0.000 3/55902 450.0 14.753 14.753 14.753 0.000 -0.000 -0.000 3/55902 460.0 14.381 14.381 14.381 0.000 -0.000 -0.000 3/55902 470.0 14.029 14.029 14.029 0.000 -0.000 -0.000 3/55902 480.0 13.694 13.694 13.694 0.000 -0.000 -0.000 3/55902 490.0 13.375 13.375 13.375 0.000 -0.000 -0.000 3/55902 500.0 13.072 13.072 13.072 0.000 -0.000 -0.000 3/55902 510.0 12.782 12.782 12.782 0.000 -0.000 -0.000 3/55902 520.0 12.506 12.506 12.506 0.000 -0.000 -0.000 3/55902 530.0 12.242 12.242 12.242 0.000 -0.000 -0.000 3/55902 540.0 11.989 11.989 11.989 0.000 -0.000 -0.000 3/55902 550.0 11.747 11.747 11.747 0.000 -0.000 -0.000 3/55902 560.0 11.515 11.515 11.515 0.000 -0.000 -0.000 3/55902 570.0 11.292 11.292 11.292 0.000 -0.000 -0.000 3/55902 580.0 11.078 11.078 11.078 0.000 -0.000 -0.000 3/55902 590.0 10.873 10.873 10.873 0.000 -0.000 -0.000 3/55902 600.0 10.675 10.675 10.675 0.000 -0.000 -0.000 3/55902 610.0 10.484 10.484 10.484 0.000 -0.000 -0.000 3/55902 620.0 10.301 10.301 10.301 0.000 -0.000 -0.000 3/55902 630.0 10.123 10.123 10.123 0.000 -0.000 -0.000 3/55902 640.0 9.953 9.953 9.953 0.000 -0.000 -0.000 3/55902 650.0 9.788 9.788 9.788 0.000 -0.000 -0.000 3/55902 660.0 9.628 9.628 9.628 0.000 -0.000 -0.000 3/55902 670.0 9.474 9.474 9.474 0.000 -0.000 -0.000 3/55902 680.0 9.325 9.325 9.325 0.000 -0.000 -0.000 3/55902 690.0 9.180 9.180 9.180 0.000 -0.000 -0.000 3/55902 700.0 9.040 9.040 9.040 0.000 -0.000 -0.000 3/55902 710.0 8.905 8.905 8.905 0.000 -0.000 -0.000 3/55902 720.0 8.773 8.773 8.773 0.000 -0.000 -0.000 3/55902 730.0 8.646 8.646 8.646 0.000 -0.000 -0.000 3/55902 740.0 8.522 8.522 8.522 0.000 -0.000 -0.000 3/55902 750.0 8.402 8.402 8.402 0.000 -0.000 -0.000 3/55902 760.0 8.285 8.285 8.285 0.000 -0.000 -0.000 3/55902 770.0 8.172 8.172 8.172 0.000 -0.000 -0.000 3/55902 780.0 8.061 8.061 8.061 0.000 -0.000 -0.000 3/55902 790.0 7.954 7.954 7.954 0.000 -0.000 -0.000 3/55902 800.0 7.850 7.850 7.850 0.000 -0.000 -0.000 3/55902 810.0 7.748 7.748 7.748 0.000 -0.000 -0.000 3/55902 820.0 7.649 7.649 7.649 0.000 -0.000 -0.000 3/55902 830.0 7.553 7.553 7.553 0.000 -0.000 -0.000 3/55902 840.0 7.459 7.459 7.459 0.000 -0.000 -0.000 3/55902 850.0 7.367 7.367 7.367 0.000 -0.000 -0.000 3/55902 860.0 7.278 7.278 7.278 0.000 -0.000 -0.000 3/55902 870.0 7.190 7.190 7.190 0.000 -0.000 -0.000 3/55902 880.0 7.105 7.105 7.105 0.000 -0.000 -0.000 3/55902 890.0 7.022 7.022 7.022 0.000 -0.000 -0.000 3/55902 900.0 6.941 6.941 6.941 0.000 -0.000 -0.000 3/55902 910.0 6.862 6.862 6.862 0.000 -0.000 -0.000 3/55902 920.0 6.785 6.785 6.785 0.000 -0.000 -0.000 3/55902 930.0 6.709 6.709 6.709 0.000 -0.000 -0.000 3/55902 940.0 6.635 6.635 6.635 0.000 -0.000 -0.000 3/55902 950.0 6.563 6.563 6.563 0.000 -0.000 -0.000 3/55902 960.0 6.492 6.492 6.492 0.000 -0.000 -0.000 3/55902 970.0 6.423 6.423 6.423 0.000 -0.000 -0.000 3/55902 980.0 6.356 6.356 6.356 0.000 -0.000 -0.000 3/55902 990.0 6.289 6.289 6.289 0.000 -0.000 -0.000 3/55902 1000.0 6.225 6.225 6.225 0.000 -0.000 -0.000 3/55902 Thermal conductivity related properties were written into "kappa-m111111.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:18:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|