----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:54:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.466725605000000 4.466725605000000 b 4.466725605000000 0.000000000000000 4.466725605000000 c 4.466725605000000 4.466725605000000 0.000000000000000 Atomic positions (fractional): *1 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 2 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 *3 In 0.12500000000000 0.12500000000000 0.12500000000000 114.818 4 In 0.62500000000000 0.12500000000000 0.12500000000000 114.818 5 In 0.12500000000000 0.12500000000000 0.62500000000000 114.818 6 In 0.12500000000000 0.62500000000000 0.12500000000000 114.818 *7 O 0.36929984403444 0.89210046789669 0.36929984403444 15.999 8 O 0.36929984403444 0.36929984403444 0.89210046789669 15.999 9 O 0.89210046789669 0.36929984403444 0.36929984403444 15.999 10 O 0.36929984403444 0.36929984403444 0.36929984403444 15.999 11 O 0.88070015596556 0.88070015596556 0.88070015596556 15.999 12 O 0.35789953210331 0.88070015596556 0.88070015596556 15.999 13 O 0.88070015596556 0.35789953210331 0.88070015596556 15.999 14 O 0.88070015596556 0.88070015596556 0.35789953210331 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.933451209999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.933451209999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.933451209999999 Atomic positions (fractional): *1 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 1 2 Zn 0.25000000000000 0.25000000000000 0.75000000000000 65.380 > 2 3 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 1 4 Zn 0.25000000000000 0.75000000000000 0.25000000000000 65.380 > 2 5 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 1 6 Zn 0.75000000000000 0.25000000000000 0.25000000000000 65.380 > 2 7 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 1 8 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 > 2 *9 In 0.12500000000000 0.62500000000000 0.62500000000000 114.818 > 3 10 In 0.12500000000000 0.87500000000000 0.87500000000000 114.818 > 4 11 In 0.37500000000000 0.87500000000000 0.62500000000000 114.818 > 5 12 In 0.37500000000000 0.62500000000000 0.87500000000000 114.818 > 6 13 In 0.12500000000000 0.12500000000000 0.12500000000000 114.818 > 3 14 In 0.12500000000000 0.37500000000000 0.37500000000000 114.818 > 4 15 In 0.37500000000000 0.37500000000000 0.12500000000000 114.818 > 5 16 In 0.37500000000000 0.12500000000000 0.37500000000000 114.818 > 6 17 In 0.62500000000000 0.62500000000000 0.12500000000000 114.818 > 3 18 In 0.62500000000000 0.87500000000000 0.37500000000000 114.818 > 4 19 In 0.87500000000000 0.87500000000000 0.12500000000000 114.818 > 5 20 In 0.87500000000000 0.62500000000000 0.37500000000000 114.818 > 6 21 In 0.62500000000000 0.12500000000000 0.62500000000000 114.818 > 3 22 In 0.62500000000000 0.37500000000000 0.87500000000000 114.818 > 4 23 In 0.87500000000000 0.37500000000000 0.62500000000000 114.818 > 5 24 In 0.87500000000000 0.12500000000000 0.87500000000000 114.818 > 6 *25 O 0.13070015596556 0.86929984403444 0.63070015596556 15.999 > 7 26 O 0.63070015596556 0.13070015596556 0.86929984403444 15.999 > 8 27 O 0.86929984403444 0.13070015596556 0.63070015596556 15.999 > 9 28 O 0.36929984403444 0.86929984403444 0.86929984403444 15.999 > 10 29 O 0.38070015596556 0.38070015596556 0.88070015596556 15.999 > 11 30 O 0.38070015596556 0.11929984403444 0.61929984403444 15.999 > 12 31 O 0.11929984403444 0.38070015596556 0.61929984403444 15.999 > 13 32 O 0.11929984403444 0.11929984403444 0.88070015596556 15.999 > 14 33 O 0.13070015596556 0.36929984403444 0.13070015596556 15.999 > 7 34 O 0.63070015596556 0.63070015596556 0.36929984403444 15.999 > 8 35 O 0.86929984403444 0.63070015596556 0.13070015596556 15.999 > 9 36 O 0.36929984403444 0.36929984403444 0.36929984403444 15.999 > 10 37 O 0.38070015596556 0.88070015596556 0.38070015596556 15.999 > 11 38 O 0.38070015596556 0.61929984403444 0.11929984403444 15.999 > 12 39 O 0.11929984403444 0.88070015596556 0.11929984403444 15.999 > 13 40 O 0.11929984403444 0.61929984403444 0.38070015596556 15.999 > 14 41 O 0.63070015596556 0.86929984403444 0.13070015596556 15.999 > 7 42 O 0.13070015596556 0.13070015596556 0.36929984403444 15.999 > 8 43 O 0.36929984403444 0.13070015596556 0.13070015596556 15.999 > 9 44 O 0.86929984403444 0.86929984403444 0.36929984403444 15.999 > 10 45 O 0.88070015596556 0.38070015596556 0.38070015596556 15.999 > 11 46 O 0.88070015596556 0.11929984403444 0.11929984403444 15.999 > 12 47 O 0.61929984403444 0.38070015596556 0.11929984403444 15.999 > 13 48 O 0.61929984403444 0.11929984403444 0.38070015596556 15.999 > 14 49 O 0.63070015596556 0.36929984403444 0.63070015596556 15.999 > 7 50 O 0.13070015596556 0.63070015596556 0.86929984403444 15.999 > 8 51 O 0.36929984403444 0.63070015596556 0.63070015596556 15.999 > 9 52 O 0.86929984403444 0.36929984403444 0.86929984403444 15.999 > 10 53 O 0.88070015596556 0.88070015596556 0.88070015596556 15.999 > 11 54 O 0.88070015596556 0.61929984403444 0.61929984403444 15.999 > 12 55 O 0.61929984403444 0.88070015596556 0.61929984403444 15.999 > 13 56 O 0.61929984403444 0.61929984403444 0.88070015596556 15.999 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.933451209999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.933451209999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.933451209999999 Atomic positions (fractional): *1 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 1 2 Zn 0.25000000000000 0.25000000000000 0.75000000000000 65.380 > 2 3 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 1 4 Zn 0.25000000000000 0.75000000000000 0.25000000000000 65.380 > 2 5 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 1 6 Zn 0.75000000000000 0.25000000000000 0.25000000000000 65.380 > 2 7 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 1 8 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 > 2 *9 In 0.12500000000000 0.62500000000000 0.62500000000000 114.818 > 3 10 In 0.12500000000000 0.87500000000000 0.87500000000000 114.818 > 4 11 In 0.37500000000000 0.87500000000000 0.62500000000000 114.818 > 5 12 In 0.37500000000000 0.62500000000000 0.87500000000000 114.818 > 6 13 In 0.12500000000000 0.12500000000000 0.12500000000000 114.818 > 3 14 In 0.12500000000000 0.37500000000000 0.37500000000000 114.818 > 4 15 In 0.37500000000000 0.37500000000000 0.12500000000000 114.818 > 5 16 In 0.37500000000000 0.12500000000000 0.37500000000000 114.818 > 6 17 In 0.62500000000000 0.62500000000000 0.12500000000000 114.818 > 3 18 In 0.62500000000000 0.87500000000000 0.37500000000000 114.818 > 4 19 In 0.87500000000000 0.87500000000000 0.12500000000000 114.818 > 5 20 In 0.87500000000000 0.62500000000000 0.37500000000000 114.818 > 6 21 In 0.62500000000000 0.12500000000000 0.62500000000000 114.818 > 3 22 In 0.62500000000000 0.37500000000000 0.87500000000000 114.818 > 4 23 In 0.87500000000000 0.37500000000000 0.62500000000000 114.818 > 5 24 In 0.87500000000000 0.12500000000000 0.87500000000000 114.818 > 6 *25 O 0.13070015596556 0.86929984403444 0.63070015596556 15.999 > 7 26 O 0.63070015596556 0.13070015596556 0.86929984403444 15.999 > 8 27 O 0.86929984403444 0.13070015596556 0.63070015596556 15.999 > 9 28 O 0.36929984403444 0.86929984403444 0.86929984403444 15.999 > 10 29 O 0.38070015596556 0.38070015596556 0.88070015596556 15.999 > 11 30 O 0.38070015596556 0.11929984403444 0.61929984403444 15.999 > 12 31 O 0.11929984403444 0.38070015596556 0.61929984403444 15.999 > 13 32 O 0.11929984403444 0.11929984403444 0.88070015596556 15.999 > 14 33 O 0.13070015596556 0.36929984403444 0.13070015596556 15.999 > 7 34 O 0.63070015596556 0.63070015596556 0.36929984403444 15.999 > 8 35 O 0.86929984403444 0.63070015596556 0.13070015596556 15.999 > 9 36 O 0.36929984403444 0.36929984403444 0.36929984403444 15.999 > 10 37 O 0.38070015596556 0.88070015596556 0.38070015596556 15.999 > 11 38 O 0.38070015596556 0.61929984403444 0.11929984403444 15.999 > 12 39 O 0.11929984403444 0.88070015596556 0.11929984403444 15.999 > 13 40 O 0.11929984403444 0.61929984403444 0.38070015596556 15.999 > 14 41 O 0.63070015596556 0.86929984403444 0.13070015596556 15.999 > 7 42 O 0.13070015596556 0.13070015596556 0.36929984403444 15.999 > 8 43 O 0.36929984403444 0.13070015596556 0.13070015596556 15.999 > 9 44 O 0.86929984403444 0.86929984403444 0.36929984403444 15.999 > 10 45 O 0.88070015596556 0.38070015596556 0.38070015596556 15.999 > 11 46 O 0.88070015596556 0.11929984403444 0.11929984403444 15.999 > 12 47 O 0.61929984403444 0.38070015596556 0.11929984403444 15.999 > 13 48 O 0.61929984403444 0.11929984403444 0.38070015596556 15.999 > 14 49 O 0.63070015596556 0.36929984403444 0.63070015596556 15.999 > 7 50 O 0.13070015596556 0.63070015596556 0.86929984403444 15.999 > 8 51 O 0.36929984403444 0.63070015596556 0.63070015596556 15.999 > 9 52 O 0.86929984403444 0.36929984403444 0.86929984403444 15.999 > 10 53 O 0.88070015596556 0.88070015596556 0.88070015596556 15.999 > 11 54 O 0.88070015596556 0.61929984403444 0.61929984403444 15.999 > 12 55 O 0.61929984403444 0.88070015596556 0.61929984403444 15.999 > 13 56 O 0.61929984403444 0.61929984403444 0.88070015596556 15.999 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.7562437 0.0000000 0.0000000 0.0000000 4.7562437 0.0000000 0.0000000 0.0000000 4.7562437 -------------------------- Born effective charges -------------------------- 1 Zn 2.4102842 0.0000000 0.0000000 0.0000000 2.4102842 0.0000000 0.0000000 0.0000000 2.4102842 2 Zn 2.4102842 0.0000000 0.0000000 0.0000000 2.4102842 0.0000000 0.0000000 0.0000000 2.4102842 3 In 3.0321576 0.2709466 0.2709466 0.2709466 3.0321576 0.2709466 0.2709466 0.2709466 3.0321576 4 In 3.0321576 -0.2709466 -0.2709466 -0.2709466 3.0321576 0.2709466 -0.2709466 0.2709466 3.0321576 5 In 3.0321576 0.2709466 -0.2709466 0.2709466 3.0321576 -0.2709466 -0.2709466 -0.2709466 3.0321576 6 In 3.0321576 -0.2709466 0.2709466 -0.2709466 3.0321576 -0.2709466 0.2709466 -0.2709466 3.0321576 7 O -2.1186499 0.1867973 -0.1867973 0.1867973 -2.1186499 0.1867973 -0.1867973 0.1867973 -2.1186499 8 O -2.1186499 -0.1867973 0.1867973 -0.1867973 -2.1186499 0.1867973 0.1867973 0.1867973 -2.1186499 9 O -2.1186499 0.1867973 0.1867973 0.1867973 -2.1186499 -0.1867973 0.1867973 -0.1867973 -2.1186499 10 O -2.1186499 -0.1867973 -0.1867973 -0.1867973 -2.1186499 -0.1867973 -0.1867973 -0.1867973 -2.1186499 11 O -2.1186499 -0.1867973 -0.1867973 -0.1867973 -2.1186499 -0.1867973 -0.1867973 -0.1867973 -2.1186499 12 O -2.1186499 0.1867973 0.1867973 0.1867973 -2.1186499 -0.1867973 0.1867973 -0.1867973 -2.1186499 13 O -2.1186499 0.1867973 -0.1867973 0.1867973 -2.1186499 0.1867973 -0.1867973 0.1867973 -2.1186499 14 O -2.1186499 -0.1867973 0.1867973 -0.1867973 -2.1186499 0.1867973 0.1867973 0.1867973 -2.1186499 ---------------------------------------------------------------------------- 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: 0.017 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.018 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) 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 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 23:54:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:54:51]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [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 4.466725605000000 4.466725605000000 b 4.466725605000000 0.000000000000000 4.466725605000000 c 4.466725605000000 4.466725605000000 0.000000000000000 Atomic positions (fractional): 1 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 2 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 3 In 0.12500000000000 0.12500000000000 0.12500000000000 114.818 4 In 0.62500000000000 0.12500000000000 0.12500000000000 114.818 5 In 0.12500000000000 0.12500000000000 0.62500000000000 114.818 6 In 0.12500000000000 0.62500000000000 0.12500000000000 114.818 7 O 0.36929984403444 0.89210046789669 0.36929984403444 15.999 8 O 0.36929984403444 0.36929984403444 0.89210046789669 15.999 9 O 0.89210046789669 0.36929984403444 0.36929984403444 15.999 10 O 0.36929984403444 0.36929984403444 0.36929984403444 15.999 11 O 0.88070015596556 0.88070015596556 0.88070015596556 15.999 12 O 0.35789953210331 0.88070015596556 0.88070015596556 15.999 13 O 0.88070015596556 0.35789953210331 0.88070015596556 15.999 14 O 0.88070015596556 0.88070015596556 0.35789953210331 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.933451209999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.933451209999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.933451209999999 Atomic positions (fractional): 1 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 1 2 Zn 0.25000000000000 0.25000000000000 0.75000000000000 65.380 > 2 3 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 1 4 Zn 0.25000000000000 0.75000000000000 0.25000000000000 65.380 > 2 5 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 1 6 Zn 0.75000000000000 0.25000000000000 0.25000000000000 65.380 > 2 7 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 1 8 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 > 2 9 In 0.12500000000000 0.62500000000000 0.62500000000000 114.818 > 9 10 In 0.12500000000000 0.87500000000000 0.87500000000000 114.818 > 10 11 In 0.37500000000000 0.87500000000000 0.62500000000000 114.818 > 11 12 In 0.37500000000000 0.62500000000000 0.87500000000000 114.818 > 12 13 In 0.12500000000000 0.12500000000000 0.12500000000000 114.818 > 9 14 In 0.12500000000000 0.37500000000000 0.37500000000000 114.818 > 10 15 In 0.37500000000000 0.37500000000000 0.12500000000000 114.818 > 11 16 In 0.37500000000000 0.12500000000000 0.37500000000000 114.818 > 12 17 In 0.62500000000000 0.62500000000000 0.12500000000000 114.818 > 9 18 In 0.62500000000000 0.87500000000000 0.37500000000000 114.818 > 10 19 In 0.87500000000000 0.87500000000000 0.12500000000000 114.818 > 11 20 In 0.87500000000000 0.62500000000000 0.37500000000000 114.818 > 12 21 In 0.62500000000000 0.12500000000000 0.62500000000000 114.818 > 9 22 In 0.62500000000000 0.37500000000000 0.87500000000000 114.818 > 10 23 In 0.87500000000000 0.37500000000000 0.62500000000000 114.818 > 11 24 In 0.87500000000000 0.12500000000000 0.87500000000000 114.818 > 12 25 O 0.13070015596556 0.86929984403444 0.63070015596556 15.999 > 25 26 O 0.63070015596556 0.13070015596556 0.86929984403444 15.999 > 26 27 O 0.86929984403444 0.13070015596556 0.63070015596556 15.999 > 27 28 O 0.36929984403444 0.86929984403444 0.86929984403444 15.999 > 28 29 O 0.38070015596556 0.38070015596556 0.88070015596556 15.999 > 29 30 O 0.38070015596556 0.11929984403444 0.61929984403444 15.999 > 30 31 O 0.11929984403444 0.38070015596556 0.61929984403444 15.999 > 31 32 O 0.11929984403444 0.11929984403444 0.88070015596556 15.999 > 32 33 O 0.13070015596556 0.36929984403444 0.13070015596556 15.999 > 25 34 O 0.63070015596556 0.63070015596556 0.36929984403444 15.999 > 26 35 O 0.86929984403444 0.63070015596556 0.13070015596556 15.999 > 27 36 O 0.36929984403444 0.36929984403444 0.36929984403444 15.999 > 28 37 O 0.38070015596556 0.88070015596556 0.38070015596556 15.999 > 29 38 O 0.38070015596556 0.61929984403444 0.11929984403444 15.999 > 30 39 O 0.11929984403444 0.88070015596556 0.11929984403444 15.999 > 31 40 O 0.11929984403444 0.61929984403444 0.38070015596556 15.999 > 32 41 O 0.63070015596556 0.86929984403444 0.13070015596556 15.999 > 25 42 O 0.13070015596556 0.13070015596556 0.36929984403444 15.999 > 26 43 O 0.36929984403444 0.13070015596556 0.13070015596556 15.999 > 27 44 O 0.86929984403444 0.86929984403444 0.36929984403444 15.999 > 28 45 O 0.88070015596556 0.38070015596556 0.38070015596556 15.999 > 29 46 O 0.88070015596556 0.11929984403444 0.11929984403444 15.999 > 30 47 O 0.61929984403444 0.38070015596556 0.11929984403444 15.999 > 31 48 O 0.61929984403444 0.11929984403444 0.38070015596556 15.999 > 32 49 O 0.63070015596556 0.36929984403444 0.63070015596556 15.999 > 25 50 O 0.13070015596556 0.63070015596556 0.86929984403444 15.999 > 26 51 O 0.36929984403444 0.63070015596556 0.63070015596556 15.999 > 27 52 O 0.86929984403444 0.36929984403444 0.86929984403444 15.999 > 28 53 O 0.88070015596556 0.88070015596556 0.88070015596556 15.999 > 29 54 O 0.88070015596556 0.61929984403444 0.61929984403444 15.999 > 30 55 O 0.61929984403444 0.88070015596556 0.61929984403444 15.999 > 31 56 O 0.61929984403444 0.61929984403444 0.88070015596556 15.999 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.7562437 0.0000000 0.0000000 0.0000000 4.7562437 0.0000000 0.0000000 0.0000000 4.7562437 -------------------------- Born effective charges -------------------------- 1 Zn 2.4102842 0.0000000 0.0000000 0.0000000 2.4102842 0.0000000 0.0000000 0.0000000 2.4102842 2 Zn 2.4102842 0.0000000 0.0000000 0.0000000 2.4102842 0.0000000 0.0000000 0.0000000 2.4102842 3 In 3.0321576 0.2709466 0.2709466 0.2709466 3.0321576 0.2709466 0.2709466 0.2709466 3.0321576 4 In 3.0321576 -0.2709466 -0.2709466 -0.2709466 3.0321576 0.2709466 -0.2709466 0.2709466 3.0321576 5 In 3.0321576 0.2709466 -0.2709466 0.2709466 3.0321576 -0.2709466 -0.2709466 -0.2709466 3.0321576 6 In 3.0321576 -0.2709466 0.2709466 -0.2709466 3.0321576 -0.2709466 0.2709466 -0.2709466 3.0321576 7 O -2.1186499 0.1867973 -0.1867973 0.1867973 -2.1186499 0.1867973 -0.1867973 0.1867973 -2.1186499 8 O -2.1186499 -0.1867973 0.1867973 -0.1867973 -2.1186499 0.1867973 0.1867973 0.1867973 -2.1186499 9 O -2.1186499 0.1867973 0.1867973 0.1867973 -2.1186499 -0.1867973 0.1867973 -0.1867973 -2.1186499 10 O -2.1186499 -0.1867973 -0.1867973 -0.1867973 -2.1186499 -0.1867973 -0.1867973 -0.1867973 -2.1186499 11 O -2.1186499 -0.1867973 -0.1867973 -0.1867973 -2.1186499 -0.1867973 -0.1867973 -0.1867973 -2.1186499 12 O -2.1186499 0.1867973 0.1867973 0.1867973 -2.1186499 -0.1867973 0.1867973 -0.1867973 -2.1186499 13 O -2.1186499 0.1867973 -0.1867973 0.1867973 -2.1186499 0.1867973 -0.1867973 0.1867973 -2.1186499 14 O -2.1186499 -0.1867973 0.1867973 -0.1867973 -2.1186499 0.1867973 0.1867973 0.1867973 -2.1186499 ---------------------------------------------------------------------------- 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[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000007 (yxz) 0.00000007 (yxz) 0.00000007 (yzx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:54:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:54:53]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.466725605000000 4.466725605000000 b 4.466725605000000 0.000000000000000 4.466725605000000 c 4.466725605000000 4.466725605000000 0.000000000000000 Atomic positions (fractional): 1 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 2 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 3 In 0.12500000000000 0.12500000000000 0.12500000000000 114.818 4 In 0.62500000000000 0.12500000000000 0.12500000000000 114.818 5 In 0.12500000000000 0.12500000000000 0.62500000000000 114.818 6 In 0.12500000000000 0.62500000000000 0.12500000000000 114.818 7 O 0.36929984403444 0.89210046789669 0.36929984403444 15.999 8 O 0.36929984403444 0.36929984403444 0.89210046789669 15.999 9 O 0.89210046789669 0.36929984403444 0.36929984403444 15.999 10 O 0.36929984403444 0.36929984403444 0.36929984403444 15.999 11 O 0.88070015596556 0.88070015596556 0.88070015596556 15.999 12 O 0.35789953210331 0.88070015596556 0.88070015596556 15.999 13 O 0.88070015596556 0.35789953210331 0.88070015596556 15.999 14 O 0.88070015596556 0.88070015596556 0.35789953210331 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.933451209999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.933451209999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.933451209999999 Atomic positions (fractional): 1 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 1 2 Zn 0.25000000000000 0.25000000000000 0.75000000000000 65.380 > 2 3 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 1 4 Zn 0.25000000000000 0.75000000000000 0.25000000000000 65.380 > 2 5 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 1 6 Zn 0.75000000000000 0.25000000000000 0.25000000000000 65.380 > 2 7 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 1 8 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 > 2 9 In 0.12500000000000 0.62500000000000 0.62500000000000 114.818 > 9 10 In 0.12500000000000 0.87500000000000 0.87500000000000 114.818 > 10 11 In 0.37500000000000 0.87500000000000 0.62500000000000 114.818 > 11 12 In 0.37500000000000 0.62500000000000 0.87500000000000 114.818 > 12 13 In 0.12500000000000 0.12500000000000 0.12500000000000 114.818 > 9 14 In 0.12500000000000 0.37500000000000 0.37500000000000 114.818 > 10 15 In 0.37500000000000 0.37500000000000 0.12500000000000 114.818 > 11 16 In 0.37500000000000 0.12500000000000 0.37500000000000 114.818 > 12 17 In 0.62500000000000 0.62500000000000 0.12500000000000 114.818 > 9 18 In 0.62500000000000 0.87500000000000 0.37500000000000 114.818 > 10 19 In 0.87500000000000 0.87500000000000 0.12500000000000 114.818 > 11 20 In 0.87500000000000 0.62500000000000 0.37500000000000 114.818 > 12 21 In 0.62500000000000 0.12500000000000 0.62500000000000 114.818 > 9 22 In 0.62500000000000 0.37500000000000 0.87500000000000 114.818 > 10 23 In 0.87500000000000 0.37500000000000 0.62500000000000 114.818 > 11 24 In 0.87500000000000 0.12500000000000 0.87500000000000 114.818 > 12 25 O 0.13070015596556 0.86929984403444 0.63070015596556 15.999 > 25 26 O 0.63070015596556 0.13070015596556 0.86929984403444 15.999 > 26 27 O 0.86929984403444 0.13070015596556 0.63070015596556 15.999 > 27 28 O 0.36929984403444 0.86929984403444 0.86929984403444 15.999 > 28 29 O 0.38070015596556 0.38070015596556 0.88070015596556 15.999 > 29 30 O 0.38070015596556 0.11929984403444 0.61929984403444 15.999 > 30 31 O 0.11929984403444 0.38070015596556 0.61929984403444 15.999 > 31 32 O 0.11929984403444 0.11929984403444 0.88070015596556 15.999 > 32 33 O 0.13070015596556 0.36929984403444 0.13070015596556 15.999 > 25 34 O 0.63070015596556 0.63070015596556 0.36929984403444 15.999 > 26 35 O 0.86929984403444 0.63070015596556 0.13070015596556 15.999 > 27 36 O 0.36929984403444 0.36929984403444 0.36929984403444 15.999 > 28 37 O 0.38070015596556 0.88070015596556 0.38070015596556 15.999 > 29 38 O 0.38070015596556 0.61929984403444 0.11929984403444 15.999 > 30 39 O 0.11929984403444 0.88070015596556 0.11929984403444 15.999 > 31 40 O 0.11929984403444 0.61929984403444 0.38070015596556 15.999 > 32 41 O 0.63070015596556 0.86929984403444 0.13070015596556 15.999 > 25 42 O 0.13070015596556 0.13070015596556 0.36929984403444 15.999 > 26 43 O 0.36929984403444 0.13070015596556 0.13070015596556 15.999 > 27 44 O 0.86929984403444 0.86929984403444 0.36929984403444 15.999 > 28 45 O 0.88070015596556 0.38070015596556 0.38070015596556 15.999 > 29 46 O 0.88070015596556 0.11929984403444 0.11929984403444 15.999 > 30 47 O 0.61929984403444 0.38070015596556 0.11929984403444 15.999 > 31 48 O 0.61929984403444 0.11929984403444 0.38070015596556 15.999 > 32 49 O 0.63070015596556 0.36929984403444 0.63070015596556 15.999 > 25 50 O 0.13070015596556 0.63070015596556 0.86929984403444 15.999 > 26 51 O 0.36929984403444 0.63070015596556 0.63070015596556 15.999 > 27 52 O 0.86929984403444 0.36929984403444 0.86929984403444 15.999 > 28 53 O 0.88070015596556 0.88070015596556 0.88070015596556 15.999 > 29 54 O 0.88070015596556 0.61929984403444 0.61929984403444 15.999 > 30 55 O 0.61929984403444 0.88070015596556 0.61929984403444 15.999 > 31 56 O 0.61929984403444 0.61929984403444 0.88070015596556 15.999 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.7562437 0.0000000 0.0000000 0.0000000 4.7562437 0.0000000 0.0000000 0.0000000 4.7562437 -------------------------- Born effective charges -------------------------- 1 Zn 2.4102842 0.0000000 0.0000000 0.0000000 2.4102842 0.0000000 0.0000000 0.0000000 2.4102842 2 Zn 2.4102842 0.0000000 0.0000000 0.0000000 2.4102842 0.0000000 0.0000000 0.0000000 2.4102842 3 In 3.0321576 0.2709466 0.2709466 0.2709466 3.0321576 0.2709466 0.2709466 0.2709466 3.0321576 4 In 3.0321576 -0.2709466 -0.2709466 -0.2709466 3.0321576 0.2709466 -0.2709466 0.2709466 3.0321576 5 In 3.0321576 0.2709466 -0.2709466 0.2709466 3.0321576 -0.2709466 -0.2709466 -0.2709466 3.0321576 6 In 3.0321576 -0.2709466 0.2709466 -0.2709466 3.0321576 -0.2709466 0.2709466 -0.2709466 3.0321576 7 O -2.1186499 0.1867973 -0.1867973 0.1867973 -2.1186499 0.1867973 -0.1867973 0.1867973 -2.1186499 8 O -2.1186499 -0.1867973 0.1867973 -0.1867973 -2.1186499 0.1867973 0.1867973 0.1867973 -2.1186499 9 O -2.1186499 0.1867973 0.1867973 0.1867973 -2.1186499 -0.1867973 0.1867973 -0.1867973 -2.1186499 10 O -2.1186499 -0.1867973 -0.1867973 -0.1867973 -2.1186499 -0.1867973 -0.1867973 -0.1867973 -2.1186499 11 O -2.1186499 -0.1867973 -0.1867973 -0.1867973 -2.1186499 -0.1867973 -0.1867973 -0.1867973 -2.1186499 12 O -2.1186499 0.1867973 0.1867973 0.1867973 -2.1186499 -0.1867973 0.1867973 -0.1867973 -2.1186499 13 O -2.1186499 0.1867973 -0.1867973 0.1867973 -2.1186499 0.1867973 -0.1867973 0.1867973 -2.1186499 14 O -2.1186499 -0.1867973 0.1867973 -0.1867973 -2.1186499 0.1867973 0.1867973 0.1867973 -2.1186499 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000007 (yxz) 0.00000007 (yxz) 0.00000007 (yzx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- 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 ... [ 10 10 10 ] 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: 0.74, Number of G-points: 307, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/47) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 47 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.279 ( 0.000 0.000 -0.000) 0.000 2.279 ( 0.000 0.000 -0.000) 0.000 2.279 ( -0.000 -0.000 0.000) 0.000 4.218 ( 0.000 -0.000 0.000) 0.000 4.218 ( 0.000 0.000 0.000) 0.000 4.218 ( 0.000 0.000 -0.000) 0.000 4.804 ( 0.000 -0.000 -0.000) 0.000 4.804 ( -0.000 0.000 0.000) 0.000 4.912 ( -0.000 0.000 -0.000) 0.000 4.912 ( 0.000 0.000 0.000) 0.000 4.912 ( -0.000 -0.000 0.000) 0.000 7.298 ( 0.000 0.000 -0.000) 0.000 7.298 ( 0.000 0.000 -0.000) 0.000 7.298 ( 0.000 0.000 0.000) 0.000 8.777 ( 0.000 -0.000 -0.000) 0.000 9.730 ( 0.000 -0.000 -0.000) 0.000 9.730 ( 0.000 -0.000 0.000) 0.000 9.730 ( -0.000 -0.000 -0.000) 0.000 9.823 ( 0.000 0.000 -0.000) 0.000 9.823 ( 0.000 0.000 0.000) 0.000 10.607 ( 0.000 0.000 0.000) 0.000 10.607 ( 0.000 -0.000 -0.000) 0.000 10.607 ( -0.000 0.000 0.000) 0.000 11.790 ( -0.000 0.000 -0.000) 0.000 11.790 ( -0.000 0.000 -0.000) 0.000 11.790 ( 0.000 0.000 0.000) 0.000 11.852 ( 0.000 0.000 0.000) 0.000 11.852 ( 0.000 0.000 0.000) 0.000 11.852 ( 0.000 0.000 -0.000) 0.000 13.863 ( 0.000 -0.000 0.000) 0.000 13.863 ( 0.000 0.000 -0.000) 0.000 13.863 ( 0.000 0.000 -0.000) 0.000 14.068 ( 0.000 0.000 0.000) 0.000 14.068 ( 0.000 -0.000 -0.000) 0.000 15.157 ( 0.000 -0.000 0.000) 0.000 15.157 ( -0.000 -0.000 0.000) 0.000 15.157 ( 0.000 0.000 0.000) 0.000 16.867 ( -0.000 0.000 0.000) 0.000 17.323 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/47) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( -16.507 16.507 16.507) 28.591 0.565 ( -16.507 16.507 16.507) 28.591 1.175 ( -34.545 34.545 34.545) 59.834 2.256 ( 1.308 -1.308 -1.308) 2.266 2.382 ( -5.715 5.715 5.715) 9.899 2.382 ( -5.715 5.715 5.715) 9.899 4.230 ( -0.690 0.690 0.690) 1.195 4.230 ( -0.690 0.690 0.690) 1.195 4.339 ( -2.791 2.791 2.791) 4.834 4.509 ( 10.147 -10.147 -10.147) 17.575 4.509 ( 10.147 -10.147 -10.147) 17.575 4.878 ( 1.806 -1.806 -1.806) 3.128 5.174 ( -8.331 8.331 8.331) 14.429 5.174 ( -8.331 8.331 8.331) 14.429 7.252 ( 2.679 -2.679 -2.679) 4.640 7.252 ( 2.679 -2.679 -2.679) 4.640 7.325 ( 4.475 -4.475 -4.475) 7.751 8.718 ( 3.433 -3.433 -3.433) 5.946 9.743 ( 0.635 -0.635 -0.635) 1.099 9.743 ( 0.635 -0.635 -0.635) 1.099 9.784 ( -3.130 3.130 3.130) 5.421 9.887 ( -5.250 5.250 5.250) 9.094 9.887 ( -5.250 5.250 5.250) 9.094 10.662 ( -3.024 3.024 3.024) 5.238 10.662 ( -3.024 3.024 3.024) 5.238 11.768 ( 0.109 -0.109 -0.109) 0.189 11.768 ( 0.109 -0.109 -0.109) 0.189 11.771 ( 1.100 -1.100 -1.100) 1.906 11.952 ( -5.712 5.712 5.712) 9.893 11.963 ( -5.257 5.257 5.257) 9.106 11.963 ( -5.257 5.257 5.257) 9.106 13.110 ( -3.110 3.110 3.110) 5.387 13.852 ( 0.832 -0.832 -0.832) 1.442 13.852 ( 0.832 -0.832 -0.832) 1.442 14.046 ( 1.057 -1.057 -1.057) 1.832 14.046 ( 1.057 -1.057 -1.057) 1.832 15.132 ( 1.459 -1.459 -1.459) 2.527 15.132 ( 1.459 -1.459 -1.459) 2.527 15.196 ( -2.324 2.324 2.324) 4.025 16.656 ( 0.012 -0.012 -0.012) 0.020 16.850 ( 0.735 -0.735 -0.735) 1.273 17.328 ( -0.288 0.288 0.288) 0.499 ======================= Grid point 2 (3/47) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( -15.138 15.138 15.138) 26.220 1.099 ( -15.138 15.138 15.138) 26.220 2.197 ( 2.103 -2.103 -2.103) 3.643 2.305 ( -32.512 32.512 32.512) 56.313 2.615 ( -7.268 7.268 7.268) 12.589 2.615 ( -7.268 7.268 7.268) 12.589 4.161 ( 8.697 -8.697 -8.697) 15.063 4.161 ( 8.697 -8.697 -8.697) 15.063 4.294 ( -1.661 1.661 1.661) 2.876 4.294 ( -1.661 1.661 1.661) 2.876 4.443 ( -2.536 2.536 2.536) 4.392 4.821 ( 0.808 -0.808 -0.808) 1.399 5.420 ( -6.162 6.162 6.162) 10.674 5.420 ( -6.162 6.162 6.162) 10.674 7.101 ( 8.832 -8.832 -8.832) 15.298 7.124 ( 4.831 -4.831 -4.831) 8.368 7.124 ( 4.831 -4.831 -4.831) 8.368 8.558 ( 5.858 -5.858 -5.858) 10.146 9.701 ( 1.419 -1.419 -1.419) 2.458 9.701 ( 1.419 -1.419 -1.419) 2.458 9.930 ( -5.332 5.332 5.332) 9.235 10.157 ( -10.067 10.067 10.067) 17.437 10.157 ( -10.067 10.067 10.067) 17.437 10.788 ( -4.155 4.155 4.155) 7.197 10.788 ( -4.155 4.155 4.155) 7.197 11.717 ( 2.092 -2.092 -2.092) 3.624 11.789 ( -1.206 1.206 1.206) 2.090 11.789 ( -1.206 1.206 1.206) 2.090 12.178 ( -7.306 7.306 7.306) 12.654 12.178 ( -7.306 7.306 7.306) 12.654 12.206 ( -8.825 8.825 8.825) 15.286 13.262 ( -5.800 5.800 5.800) 10.046 13.782 ( 3.684 -3.684 -3.684) 6.381 13.782 ( 3.684 -3.684 -3.684) 6.381 14.030 ( -0.626 0.626 0.626) 1.085 14.030 ( -0.626 0.626 0.626) 1.085 15.057 ( 3.091 -3.091 -3.091) 5.354 15.057 ( 3.091 -3.091 -3.091) 5.354 15.306 ( -4.106 4.106 4.106) 7.111 16.612 ( 3.011 -3.011 -3.011) 5.216 16.850 ( -0.967 0.967 0.967) 1.674 17.341 ( -0.444 0.444 0.444) 0.768 ======================= Grid point 3 (4/47) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.573 ( -12.977 12.977 12.977) 22.477 1.573 ( -12.977 12.977 12.977) 22.477 2.124 ( 2.092 -2.092 -2.092) 3.623 2.810 ( -3.572 3.572 3.572) 6.186 2.810 ( -3.572 3.572 3.572) 6.186 3.337 ( -28.388 28.388 28.388) 49.169 3.889 ( 6.765 -6.765 -6.765) 11.717 3.889 ( 6.765 -6.765 -6.765) 11.717 4.405 ( -4.519 4.519 4.519) 7.826 4.405 ( -4.519 4.519 4.519) 7.826 4.462 ( 0.945 -0.945 -0.945) 1.636 4.872 ( -3.573 3.573 3.573) 6.189 5.584 ( -3.612 3.612 3.612) 6.256 5.584 ( -3.612 3.612 3.612) 6.256 6.735 ( 12.797 -12.797 -12.797) 22.164 6.942 ( 5.679 -5.679 -5.679) 9.837 6.942 ( 5.679 -5.679 -5.679) 9.837 8.348 ( 6.263 -6.263 -6.263) 10.847 9.662 ( 0.854 -0.854 -0.854) 1.479 9.662 ( 0.854 -0.854 -0.854) 1.479 10.123 ( -5.854 5.854 5.854) 10.139 10.517 ( -10.549 10.549 10.549) 18.272 10.517 ( -10.549 10.549 10.549) 18.272 10.929 ( -4.164 4.164 4.164) 7.212 10.929 ( -4.164 4.164 4.164) 7.212 11.635 ( 2.665 -2.665 -2.665) 4.616 11.833 ( -1.101 1.101 1.101) 1.908 11.833 ( -1.101 1.101 1.101) 1.908 12.436 ( -7.814 7.814 7.814) 13.535 12.436 ( -7.814 7.814 7.814) 13.535 12.502 ( -8.160 8.160 8.160) 14.134 13.484 ( -7.010 7.010 7.010) 12.141 13.609 ( 6.299 -6.299 -6.299) 10.909 13.609 ( 6.299 -6.299 -6.299) 10.909 14.098 ( -3.370 3.370 3.370) 5.836 14.098 ( -3.370 3.370 3.370) 5.836 14.924 ( 4.789 -4.789 -4.789) 8.295 14.924 ( 4.789 -4.789 -4.789) 8.295 15.464 ( -5.187 5.187 5.187) 8.985 16.463 ( 5.515 -5.515 -5.515) 9.552 16.898 ( -1.540 1.540 1.540) 2.667 17.358 ( -0.550 0.550 0.550) 0.952 ======================= Grid point 4 (5/47) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.954 ( -9.187 9.187 9.187) 15.912 1.954 ( -9.187 9.187 9.187) 15.912 2.065 ( 1.290 -1.290 -1.290) 2.234 2.836 ( 1.595 -1.595 -1.595) 2.763 2.836 ( 1.595 -1.595 -1.595) 2.763 3.726 ( 2.905 -2.905 -2.905) 5.032 3.726 ( 2.905 -2.905 -2.905) 5.032 4.091 ( -11.858 11.858 11.858) 20.539 4.527 ( -9.297 9.297 9.297) 16.103 4.569 ( -4.519 4.519 4.519) 7.826 4.569 ( -4.519 4.519 4.519) 7.826 4.995 ( -2.833 2.833 2.833) 4.907 5.664 ( -1.257 1.257 1.257) 2.177 5.664 ( -1.257 1.257 1.257) 2.177 6.265 ( 14.389 -14.389 -14.389) 24.922 6.770 ( 4.106 -4.106 -4.106) 7.112 6.770 ( 4.106 -4.106 -4.106) 7.112 8.167 ( 4.096 -4.096 -4.096) 7.095 9.643 ( 0.306 -0.306 -0.306) 0.529 9.643 ( 0.306 -0.306 -0.306) 0.529 10.297 ( -4.076 4.076 4.076) 7.060 10.804 ( -5.689 5.689 5.689) 9.854 10.804 ( -5.689 5.689 5.689) 9.854 11.073 ( -4.342 4.342 4.342) 7.521 11.073 ( -4.342 4.342 4.342) 7.521 11.550 ( 2.129 -2.129 -2.129) 3.688 11.851 ( 0.053 -0.053 -0.053) 0.091 11.851 ( 0.053 -0.053 -0.053) 0.091 12.687 ( -6.835 6.835 6.835) 11.838 12.687 ( -6.835 6.835 6.835) 11.838 12.722 ( -4.646 4.646 4.646) 8.048 13.382 ( 6.698 -6.698 -6.698) 11.601 13.382 ( 6.698 -6.698 -6.698) 11.601 13.697 ( -5.086 5.086 5.086) 8.810 14.248 ( -5.296 5.296 5.296) 9.172 14.248 ( -5.296 5.296 5.296) 9.172 14.741 ( 5.848 -5.848 -5.848) 10.129 14.741 ( 5.848 -5.848 -5.848) 10.129 15.645 ( -5.263 5.263 5.263) 9.115 16.263 ( 5.914 -5.914 -5.914) 10.243 16.939 ( -0.819 0.819 0.819) 1.419 17.376 ( -0.466 0.466 0.466) 0.806 ======================= Grid point 5 (6/47) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.043 ( -0.000 0.000 0.000) 0.000 2.128 ( -0.000 0.000 0.000) 0.000 2.128 ( -0.000 0.000 0.000) 0.000 2.784 ( -0.000 0.000 0.000) 0.000 2.784 ( -0.000 0.000 0.000) 0.000 3.681 ( -0.000 0.000 0.000) 0.000 3.681 ( -0.000 0.000 0.000) 0.000 4.203 ( -0.000 0.000 0.000) 0.000 4.655 ( -0.000 0.000 0.000) 0.000 4.655 ( -0.000 0.000 0.000) 0.000 4.876 ( -0.000 0.000 0.000) 0.000 5.018 ( 0.000 -0.000 -0.000) 0.000 5.682 ( -0.000 0.000 0.000) 0.000 5.682 ( -0.000 0.000 0.000) 0.000 5.942 ( -0.000 0.000 0.000) 0.000 6.696 ( -0.000 0.000 0.000) 0.000 6.696 ( -0.000 0.000 0.000) 0.000 8.095 ( -0.000 0.000 0.000) 0.000 9.638 ( -0.000 0.000 0.000) 0.000 9.638 ( -0.000 0.000 0.000) 0.000 10.370 ( -0.000 0.000 0.000) 0.000 10.893 ( -0.000 0.000 0.000) 0.000 10.893 ( -0.000 0.000 0.000) 0.000 11.164 ( -0.000 0.000 0.000) 0.000 11.164 ( -0.000 0.000 0.000) 0.000 11.511 ( -0.000 0.000 0.000) 0.000 11.844 ( -0.000 0.000 0.000) 0.000 11.844 ( -0.000 0.000 0.000) 0.000 12.801 ( -0.000 0.000 0.000) 0.000 12.834 ( -0.000 0.000 0.000) 0.000 12.834 ( -0.000 0.000 0.000) 0.000 13.236 ( 0.000 -0.000 -0.000) 0.000 13.236 ( 0.000 -0.000 -0.000) 0.000 13.788 ( -0.000 0.000 0.000) 0.000 14.387 ( -0.000 0.000 0.000) 0.000 14.387 ( -0.000 0.000 0.000) 0.000 14.594 ( -0.000 0.000 0.000) 0.000 14.594 ( -0.000 0.000 0.000) 0.000 15.760 ( -0.000 0.000 0.000) 0.000 16.135 ( 0.000 -0.000 -0.000) 0.000 16.953 ( -0.000 0.000 0.000) 0.000 17.384 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 12 (7/47) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.708 ( -0.000 0.000 30.829) 30.829 0.708 ( -0.000 0.000 30.829) 30.829 1.296 ( -0.000 0.000 56.946) 56.946 2.347 ( -0.000 0.000 5.653) 5.653 2.347 ( -0.000 0.000 5.653) 5.653 2.392 ( -0.000 0.000 9.759) 9.759 4.247 ( -0.000 0.000 2.534) 2.534 4.247 ( -0.000 0.000 2.534) 2.534 4.303 ( 0.000 -0.000 -23.575) 23.575 4.331 ( -0.000 0.000 3.532) 3.532 4.766 ( 0.000 -0.000 -3.404) 3.404 4.891 ( 0.000 -0.000 -1.670) 1.670 4.891 ( 0.000 -0.000 -1.670) 1.670 5.344 ( -0.000 0.000 17.848) 17.848 7.228 ( 0.000 -0.000 -6.238) 6.238 7.228 ( 0.000 -0.000 -6.238) 6.238 7.318 ( 0.000 -0.000 -7.031) 7.031 8.697 ( 0.000 -0.000 -7.104) 7.104 9.733 ( -0.000 0.000 0.228) 0.228 9.815 ( 0.000 -0.000 -0.705) 0.705 9.834 ( -0.000 0.000 8.878) 8.878 9.834 ( -0.000 0.000 8.878) 8.878 9.997 ( -0.000 0.000 15.168) 15.168 10.658 ( -0.000 0.000 4.360) 4.360 10.658 ( -0.000 0.000 4.360) 4.360 11.726 ( 0.000 -0.000 -3.360) 3.360 11.726 ( 0.000 -0.000 -3.360) 3.360 11.869 ( -0.000 0.000 6.938) 6.938 11.976 ( -0.000 0.000 8.876) 8.876 11.976 ( -0.000 0.000 8.876) 8.876 12.039 ( -0.000 0.000 16.044) 16.044 13.130 ( -0.000 0.000 6.295) 6.295 13.843 ( 0.000 -0.000 -1.667) 1.667 13.843 ( 0.000 -0.000 -1.667) 1.667 14.027 ( 0.000 -0.000 -3.667) 3.667 14.040 ( 0.000 -0.000 -2.436) 2.436 15.140 ( 0.000 -0.000 -1.655) 1.655 15.140 ( 0.000 -0.000 -1.655) 1.655 15.188 ( -0.000 0.000 2.784) 2.784 16.622 ( 0.000 -0.000 -2.418) 2.418 16.839 ( 0.000 -0.000 -2.508) 2.508 17.326 ( 0.000 -0.000 -0.087) 0.087 ======================= Grid point 13 (8/47) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( -5.603 5.603 28.380) 29.466 1.120 ( -6.442 6.442 26.612) 28.128 2.149 ( -18.637 18.637 46.452) 53.408 2.317 ( 5.792 -5.792 6.419) 10.406 2.499 ( -6.568 6.568 7.891) 12.188 2.624 ( -5.671 5.671 12.231) 14.626 4.034 ( 1.863 -1.863 -19.525) 19.702 4.263 ( 0.508 -0.508 2.673) 2.767 4.283 ( 0.485 -0.485 2.632) 2.720 4.418 ( -2.668 2.668 3.683) 5.273 4.476 ( 12.273 -12.273 -1.425) 17.416 4.854 ( 1.356 -1.356 -0.537) 1.991 5.109 ( -12.572 12.572 -3.834) 18.189 5.544 ( -1.899 1.899 12.913) 13.189 7.108 ( 3.108 -3.108 -10.201) 11.108 7.118 ( 2.074 -2.074 -8.883) 9.355 7.176 ( 4.148 -4.148 -8.473) 10.306 8.566 ( 2.840 -2.840 -10.082) 10.852 9.743 ( 1.716 -1.716 0.218) 2.436 9.830 ( -5.010 5.010 0.640) 7.114 9.856 ( 6.912 -6.912 10.354) 14.239 10.028 ( -6.038 6.038 10.550) 13.572 10.240 ( -3.797 3.797 21.325) 21.991 10.743 ( -2.340 2.340 5.120) 6.097 10.785 ( -4.442 4.442 6.884) 9.320 11.688 ( 0.099 -0.099 -4.034) 4.036 11.702 ( -1.353 1.353 -3.647) 4.119 11.925 ( 2.393 -2.393 10.249) 10.794 12.104 ( -2.161 2.161 9.956) 10.415 12.158 ( -4.756 4.756 11.632) 13.437 12.299 ( -3.371 3.371 21.237) 21.765 13.248 ( -2.872 2.872 8.849) 9.737 13.791 ( 2.545 -2.545 -3.915) 5.319 13.813 ( 1.190 -1.190 -2.901) 3.353 13.992 ( -1.395 1.395 -3.458) 3.981 14.008 ( -0.366 0.366 -2.419) 2.474 15.067 ( 2.866 -2.866 -3.581) 5.408 15.092 ( 1.931 -1.931 -3.220) 4.222 15.277 ( -3.284 3.284 4.504) 6.470 16.615 ( -0.667 0.667 -3.111) 3.251 16.802 ( -0.622 0.622 -3.416) 3.527 17.325 ( -0.476 0.476 -1.219) 1.392 ======================= Grid point 14 (9/47) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.552 ( -7.674 7.674 21.346) 23.947 1.559 ( -7.279 7.279 25.416) 27.422 2.253 ( 6.402 -6.402 6.902) 11.384 2.695 ( -7.239 7.239 4.926) 11.361 2.849 ( -2.597 2.597 9.148) 9.857 3.133 ( -21.850 21.850 37.563) 48.639 3.805 ( 1.703 -1.703 -13.118) 13.337 4.097 ( 11.147 -11.147 -3.641) 16.179 4.302 ( -2.184 2.184 1.530) 3.447 4.440 ( -2.011 2.011 7.189) 7.732 4.471 ( 0.156 -0.156 -0.221) 0.312 4.870 ( -1.463 1.463 4.216) 4.696 5.321 ( -10.450 10.450 -4.368) 15.410 5.701 ( -1.153 1.153 8.478) 8.633 6.833 ( 9.046 -9.046 -14.003) 18.967 6.948 ( 3.185 -3.185 -10.214) 11.163 6.983 ( 4.606 -4.606 -8.116) 10.406 8.363 ( 3.985 -3.985 -11.469) 12.779 9.699 ( 2.059 -2.059 0.631) 2.979 9.808 ( 7.332 -7.332 10.678) 14.884 10.006 ( -8.600 8.600 1.522) 12.257 10.319 ( -9.213 9.213 10.018) 16.435 10.596 ( -5.257 5.257 21.220) 22.485 10.859 ( -3.063 3.063 4.294) 6.099 10.974 ( -3.385 3.385 10.684) 11.708 11.621 ( 1.202 -1.202 -5.288) 5.555 11.698 ( -2.664 2.664 -5.245) 6.458 12.005 ( 2.454 -2.454 12.959) 13.416 12.292 ( -5.330 5.330 8.182) 11.125 12.418 ( -5.574 5.574 13.171) 15.350 12.614 ( -2.394 2.394 21.250) 21.518 13.446 ( -4.917 4.917 10.020) 12.196 13.635 ( 5.291 -5.291 -7.434) 10.548 13.701 ( 4.891 -4.891 -4.616) 8.316 14.030 ( -4.056 4.056 -0.816) 5.793 14.038 ( -3.599 3.599 0.280) 5.098 14.941 ( 3.681 -3.681 -5.965) 7.917 14.980 ( 3.829 -3.829 -5.356) 7.616 15.423 ( -4.343 4.343 6.143) 8.686 16.528 ( 4.540 -4.540 -4.315) 7.736 16.825 ( -4.028 4.028 -2.758) 6.329 17.319 ( -1.228 1.228 -3.086) 3.541 ======================= Grid point 15 (10/47) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( -6.497 6.497 15.267) 17.819 1.977 ( -5.303 5.303 22.861) 24.060 2.196 ( 6.152 -6.152 8.584) 12.222 2.825 ( -0.936 0.936 1.332) 1.878 2.915 ( 2.784 -2.784 2.983) 4.940 3.684 ( -0.258 0.258 -4.793) 4.807 3.845 ( 7.597 -7.597 -2.634) 11.062 3.937 ( -16.153 16.153 20.380) 30.613 4.400 ( -6.012 6.012 -0.684) 8.530 4.488 ( -3.265 3.265 6.078) 7.633 4.577 ( -2.973 2.973 4.525) 6.176 4.977 ( -2.616 2.616 4.264) 5.646 5.491 ( -7.925 7.925 -1.173) 11.269 5.772 ( 1.292 -1.292 3.969) 4.369 6.412 ( 13.152 -13.152 -15.511) 24.218 6.767 ( 2.514 -2.514 -9.509) 10.152 6.803 ( 3.904 -3.904 -5.731) 7.958 8.159 ( 2.575 -2.575 -10.535) 11.147 9.670 ( 1.411 -1.411 1.003) 2.233 9.775 ( 6.310 -6.310 10.772) 13.989 10.214 ( -7.342 7.342 2.322) 10.640 10.638 ( -10.102 10.102 6.779) 15.813 10.878 ( -1.592 1.592 13.314) 13.503 10.968 ( -3.128 3.128 2.650) 5.156 11.160 ( -0.801 0.801 11.333) 11.390 11.524 ( 1.341 -1.341 -6.216) 6.498 11.719 ( -4.291 4.291 -2.815) 6.689 12.077 ( 4.994 -4.994 13.332) 15.088 12.511 ( -7.126 7.126 5.405) 11.436 12.685 ( -4.794 4.794 12.986) 14.649 12.839 ( 0.748 -0.748 14.394) 14.432 13.412 ( 6.024 -6.024 -8.487) 12.026 13.501 ( 6.374 -6.374 -4.762) 10.195 13.678 ( -3.972 3.972 9.603) 11.125 14.151 ( -6.344 6.344 1.163) 9.046 14.171 ( -6.085 6.085 3.608) 9.331 14.771 ( 4.590 -4.590 -7.565) 9.968 14.805 ( 5.218 -5.218 -7.410) 10.458 15.603 ( -4.757 4.757 7.255) 9.894 16.345 ( 6.526 -6.526 -5.019) 10.505 16.887 ( -3.392 3.392 -1.940) 5.174 17.313 ( -2.362 2.362 -5.183) 6.167 ======================= Grid point 16 (11/47) ======================= q-point: ( 0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.119 ( 0.772 -0.772 5.380) 5.490 2.204 ( 3.337 -3.337 12.003) 12.898 2.258 ( 2.147 -2.147 17.061) 17.329 2.812 ( 1.307 -1.307 2.151) 2.836 2.831 ( 4.188 -4.188 -0.094) 5.923 3.685 ( -0.856 0.856 1.441) 1.882 3.704 ( 3.010 -3.010 -1.767) 4.609 4.174 ( -1.911 1.911 -1.168) 2.945 4.536 ( -7.006 7.006 -3.379) 10.468 4.622 ( -0.551 0.551 -4.593) 4.658 4.837 ( -8.312 8.312 12.096) 16.867 5.037 ( 0.359 -0.359 1.007) 1.128 5.660 ( -4.716 4.716 5.561) 8.684 5.731 ( 4.136 -4.136 -1.277) 5.988 5.984 ( 7.459 -7.459 -8.716) 13.684 6.650 ( -0.718 0.718 -6.652) 6.729 6.705 ( 1.367 -1.367 -0.813) 2.097 8.040 ( -1.272 1.272 -7.046) 7.272 9.656 ( 0.912 -0.912 1.110) 1.702 9.764 ( 5.557 -5.557 10.840) 13.389 10.351 ( -2.547 2.547 0.992) 3.735 10.879 ( -4.600 4.600 4.368) 7.837 10.965 ( 3.046 -3.046 5.395) 6.904 11.070 ( -5.170 5.170 0.228) 7.315 11.183 ( 2.811 -2.811 -2.774) 4.848 11.438 ( -0.273 0.273 -6.297) 6.309 11.854 ( -3.444 3.444 8.751) 10.015 12.056 ( 8.898 -8.898 10.449) 16.356 12.719 ( -6.789 6.789 2.665) 9.964 12.867 ( 0.513 -0.513 5.105) 5.156 12.882 ( 3.871 -3.871 2.661) 6.087 13.247 ( 1.117 -1.117 -0.121) 1.584 13.329 ( 5.597 -5.597 0.674) 7.943 13.818 ( -0.117 0.117 5.370) 5.373 14.313 ( -5.900 5.900 -0.033) 8.344 14.352 ( -4.311 4.311 2.731) 6.680 14.595 ( 2.448 -2.448 -5.135) 6.193 14.607 ( 3.777 -3.777 -6.610) 8.498 15.767 ( -1.886 1.886 5.289) 5.923 16.169 ( 3.775 -3.775 -1.794) 5.632 16.922 ( -1.665 1.665 -2.153) 3.190 17.311 ( -3.215 3.215 -6.328) 7.793 ======================= Grid point 17 (12/47) ======================= q-point: (-0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.086 ( 7.140 -7.140 -1.954) 10.285 2.175 ( 6.239 -6.239 9.566) 13.014 2.203 ( 13.086 -13.086 6.274) 19.541 2.803 ( -0.575 0.575 0.980) 1.274 2.885 ( -0.950 0.950 8.298) 8.406 3.659 ( -0.777 0.777 -1.784) 2.095 3.744 ( -1.991 1.991 4.013) 4.902 4.151 ( 2.548 -2.548 -5.399) 6.491 4.514 ( 1.787 -1.787 -10.246) 10.553 4.592 ( -1.565 1.565 -5.027) 5.492 4.708 ( 14.480 -14.480 -7.971) 21.975 5.045 ( 2.344 -2.344 0.811) 3.413 5.562 ( 1.980 -1.980 -10.320) 10.693 5.791 ( 0.594 -0.594 7.779) 7.825 6.119 ( -11.859 11.859 13.120) 21.293 6.672 ( -5.628 5.628 -2.012) 8.209 6.722 ( -2.491 2.491 1.382) 3.785 8.068 ( -5.642 5.642 -2.123) 8.256 9.653 ( 0.498 -0.498 1.175) 1.370 9.768 ( 5.095 -5.095 11.057) 13.198 10.335 ( 2.987 -2.987 -2.683) 5.005 10.832 ( 7.047 -7.047 -9.347) 13.663 10.925 ( 3.305 -3.305 2.431) 5.268 11.067 ( 3.562 -3.562 -2.178) 5.488 11.172 ( -0.822 0.822 0.763) 1.391 11.413 ( -4.619 4.619 -6.475) 9.198 11.936 ( 8.799 -8.799 5.789) 13.724 11.985 ( 1.701 -1.701 9.071) 9.385 12.694 ( 5.722 -5.722 -7.504) 11.036 12.753 ( 6.542 -6.542 -5.090) 10.559 12.891 ( 0.693 -0.693 5.291) 5.381 13.301 ( -1.122 1.122 4.114) 4.410 13.385 ( -4.481 4.481 11.206) 12.874 13.786 ( 5.358 -5.358 -0.220) 7.581 14.269 ( 3.391 -3.391 -9.048) 10.240 14.281 ( 4.228 -4.228 -7.559) 9.638 14.633 ( -6.531 6.531 2.166) 9.487 14.685 ( -6.183 6.183 5.726) 10.453 15.723 ( 5.706 -5.706 -2.564) 8.467 16.223 ( -4.227 4.227 7.486) 9.580 16.913 ( -0.621 0.621 -4.045) 4.140 17.314 ( -2.973 2.973 -5.409) 6.851 ======================= Grid point 18 (13/47) ======================= q-point: (-0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.766 ( 14.683 -14.683 -6.400) 21.728 1.894 ( 17.885 -17.885 2.458) 25.412 2.201 ( 2.473 -2.473 9.591) 10.208 2.785 ( 1.856 -1.856 -4.663) 5.352 2.936 ( 4.130 -4.130 4.473) 7.358 3.696 ( 24.679 -24.679 -17.554) 39.067 3.715 ( -5.953 5.953 -0.861) 8.463 3.889 ( -5.255 5.255 6.005) 9.555 4.361 ( 1.858 -1.858 -8.170) 8.582 4.480 ( 2.792 -2.792 2.003) 4.428 4.506 ( 3.481 -3.481 -3.296) 5.924 4.966 ( 4.616 -4.616 1.400) 6.677 5.415 ( -0.142 0.142 -13.656) 13.657 5.793 ( 5.419 -5.419 5.077) 9.192 6.570 ( -13.675 13.675 11.711) 22.609 6.834 ( -8.050 8.050 1.765) 11.520 6.839 ( -6.387 6.387 1.252) 9.118 8.226 ( -8.250 8.250 1.432) 11.755 9.662 ( -0.102 0.102 1.433) 1.440 9.785 ( 4.601 -4.601 11.571) 13.275 10.184 ( 5.837 -5.837 -5.166) 9.738 10.502 ( 8.106 -8.106 -16.590) 20.165 10.788 ( 10.595 -10.595 0.220) 14.985 10.961 ( 4.769 -4.769 -0.973) 6.815 11.084 ( 7.412 -7.412 0.506) 10.494 11.503 ( -7.364 7.364 -4.110) 11.196 11.836 ( 3.918 -3.918 2.388) 6.033 11.975 ( 4.806 -4.806 3.352) 7.578 12.460 ( 6.727 -6.727 -7.794) 12.298 12.528 ( 8.055 -8.055 -5.251) 12.543 12.806 ( 12.123 -12.123 5.961) 18.151 13.457 ( -8.114 8.114 2.103) 11.666 13.603 ( 8.404 -8.404 -3.094) 12.281 13.613 ( -4.174 4.174 10.720) 12.238 14.097 ( 2.386 -2.386 -8.135) 8.807 14.117 ( 2.885 -2.885 -5.894) 7.169 14.816 ( -6.839 6.839 2.001) 9.877 14.882 ( -5.427 5.427 4.971) 9.145 15.546 ( 6.352 -6.352 -3.137) 9.516 16.426 ( -4.667 4.667 8.696) 10.917 16.863 ( -0.422 0.422 -6.528) 6.555 17.322 ( -1.925 1.925 -3.086) 4.115 ======================= Grid point 19 (14/47) ======================= q-point: (-0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( 17.400 -17.400 -6.130) 25.359 1.479 ( 20.626 -20.626 1.038) 29.188 2.259 ( 1.437 -1.437 8.072) 8.324 2.613 ( 5.454 -5.454 -9.225) 12.025 2.732 ( 21.256 -21.256 -10.411) 31.813 2.891 ( 22.862 -22.862 -4.398) 32.629 3.906 ( -10.924 10.924 0.309) 15.452 4.127 ( -8.743 8.743 6.393) 13.920 4.265 ( 0.985 -0.985 -3.363) 3.640 4.375 ( 3.880 -3.880 -1.372) 5.655 4.477 ( 1.892 -1.892 0.058) 2.676 4.914 ( 4.308 -4.308 8.418) 10.392 5.252 ( -0.122 0.122 -15.666) 15.667 5.674 ( 8.649 -8.649 2.230) 12.434 6.947 ( -10.813 10.813 5.238) 16.164 7.018 ( -7.971 7.971 1.496) 11.371 7.033 ( -7.210 7.210 2.053) 10.401 8.440 ( -8.430 8.430 2.000) 12.088 9.691 ( -0.926 0.926 1.583) 2.054 9.821 ( 4.045 -4.045 11.840) 13.149 9.990 ( 6.044 -6.044 -4.509) 9.664 10.143 ( 7.005 -7.005 -15.468) 18.369 10.474 ( 15.882 -15.882 -0.685) 22.472 10.831 ( 5.203 -5.203 -1.728) 7.559 10.919 ( 7.148 -7.148 -0.106) 10.109 11.612 ( -5.254 5.254 -2.158) 7.738 11.802 ( 1.331 -1.331 1.338) 2.309 11.880 ( 4.408 -4.408 -0.347) 6.244 12.235 ( 7.109 -7.109 -4.336) 10.949 12.286 ( 8.676 -8.676 -3.775) 12.837 12.524 ( 16.206 -16.206 2.491) 23.054 13.376 ( 8.288 -8.288 -2.370) 11.958 13.658 ( -7.572 7.572 0.602) 10.726 13.789 ( -2.365 2.365 6.482) 7.294 14.001 ( -0.437 0.437 -4.582) 4.623 14.031 ( 0.859 -0.859 -2.147) 2.466 14.970 ( -5.379 5.379 0.892) 7.659 15.027 ( -3.786 3.786 2.489) 5.904 15.384 ( 5.605 -5.605 -1.671) 8.101 16.597 ( -2.486 2.486 6.339) 7.249 16.802 ( -1.283 1.283 -6.403) 6.655 17.329 ( -0.759 0.759 -1.063) 1.511 ======================= Grid point 20 (15/47) ======================= q-point: (-0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( 19.095 -19.095 0.000) 27.005 1.004 ( 22.027 -22.027 0.000) 31.150 1.862 ( 39.288 -39.288 0.000) 55.561 2.293 ( 0.752 -0.752 0.000) 1.064 2.412 ( 5.431 -5.431 0.000) 7.680 2.583 ( 11.275 -11.275 0.000) 15.945 4.189 ( -13.823 13.823 0.000) 19.548 4.231 ( 0.558 -0.558 0.000) 0.789 4.274 ( 1.960 -1.960 0.000) 2.772 4.399 ( 3.938 -3.938 0.000) 5.569 4.413 ( -9.752 9.752 0.000) 13.792 4.922 ( 1.653 -1.653 0.000) 2.337 5.114 ( 2.154 -2.154 0.000) 3.046 5.462 ( 11.314 -11.314 0.000) 16.001 7.156 ( -6.391 6.391 0.000) 9.038 7.184 ( -5.038 5.038 0.000) 7.124 7.218 ( -7.578 7.578 0.000) 10.717 8.624 ( -6.553 6.553 0.000) 9.268 9.731 ( -1.445 1.445 0.000) 2.043 9.832 ( 4.290 -4.290 0.000) 6.068 9.838 ( 4.655 -4.655 0.000) 6.583 9.900 ( 3.476 -3.476 0.000) 4.916 10.123 ( 14.075 -14.075 0.000) 19.906 10.708 ( 4.292 -4.292 0.000) 6.070 10.767 ( 6.162 -6.162 0.000) 8.715 11.690 ( -3.103 3.103 0.000) 4.389 11.795 ( 0.337 -0.337 0.000) 0.477 11.799 ( 2.260 -2.260 0.000) 3.196 12.054 ( 6.654 -6.654 0.000) 9.410 12.076 ( 7.683 -7.683 0.000) 10.866 12.188 ( 13.946 -13.946 0.000) 19.723 13.198 ( 6.125 -6.125 0.000) 8.662 13.793 ( -4.179 4.179 0.000) 5.910 13.851 ( -0.604 0.604 0.000) 0.854 14.014 ( -2.057 2.057 0.000) 2.909 14.022 ( -0.855 0.855 0.000) 1.210 15.075 ( -3.622 3.622 0.000) 5.122 15.108 ( -2.275 2.275 0.000) 3.217 15.262 ( 4.351 -4.351 0.000) 6.153 16.653 ( -0.056 0.056 0.000) 0.079 16.812 ( -2.352 2.352 0.000) 3.326 17.331 ( 0.063 -0.063 0.000) 0.090 ======================= Grid point 23 (16/47) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.363 ( -0.000 0.000 27.326) 27.326 1.363 ( -0.000 0.000 27.326) 27.326 2.503 ( -0.000 0.000 7.576) 7.576 2.503 ( -0.000 0.000 7.576) 7.576 2.528 ( -0.000 0.000 52.671) 52.671 2.689 ( -0.000 0.000 16.033) 16.033 3.857 ( 0.000 -0.000 -14.995) 14.995 4.321 ( -0.000 0.000 3.409) 3.409 4.321 ( -0.000 0.000 3.409) 3.409 4.428 ( -0.000 0.000 4.471) 4.471 4.652 ( 0.000 -0.000 -6.766) 6.766 4.859 ( 0.000 -0.000 -0.203) 0.203 4.859 ( 0.000 -0.000 -0.203) 0.203 5.637 ( -0.000 0.000 8.036) 8.036 7.023 ( 0.000 -0.000 -11.916) 11.916 7.023 ( 0.000 -0.000 -11.916) 11.916 7.111 ( 0.000 -0.000 -10.567) 10.567 8.463 ( 0.000 -0.000 -13.713) 13.713 9.740 ( -0.000 0.000 0.365) 0.365 9.796 ( 0.000 -0.000 -0.868) 0.868 10.099 ( -0.000 0.000 14.068) 14.068 10.099 ( -0.000 0.000 14.068) 14.068 10.474 ( -0.000 0.000 26.588) 26.588 10.787 ( -0.000 0.000 6.666) 6.666 10.787 ( -0.000 0.000 6.666) 6.666 11.646 ( 0.000 -0.000 -4.030) 4.030 11.646 ( 0.000 -0.000 -4.030) 4.030 12.088 ( -0.000 0.000 12.236) 12.236 12.249 ( -0.000 0.000 15.791) 15.791 12.249 ( -0.000 0.000 15.791) 15.791 12.512 ( -0.000 0.000 24.224) 24.224 13.328 ( -0.000 0.000 11.024) 11.024 13.796 ( 0.000 -0.000 -2.354) 2.354 13.796 ( 0.000 -0.000 -2.354) 2.354 13.904 ( 0.000 -0.000 -7.229) 7.229 13.963 ( 0.000 -0.000 -4.219) 4.219 15.067 ( 0.000 -0.000 -5.287) 5.287 15.067 ( 0.000 -0.000 -5.287) 5.287 15.285 ( -0.000 0.000 6.102) 6.102 16.554 ( 0.000 -0.000 -3.367) 3.367 16.758 ( 0.000 -0.000 -4.583) 4.583 17.294 ( 0.000 -0.000 -3.427) 3.427 ======================= Grid point 24 (17/47) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( -3.045 3.045 23.464) 23.856 1.721 ( -5.200 5.200 25.589) 26.625 2.506 ( 6.108 -6.108 9.246) 12.653 2.633 ( -4.190 4.190 7.194) 9.320 2.914 ( -2.215 2.215 13.726) 14.079 3.223 ( -10.522 10.522 44.412) 46.839 3.709 ( 1.171 -1.171 -8.466) 8.627 4.278 ( 7.986 -7.986 -3.699) 11.885 4.334 ( 1.186 -1.186 2.975) 3.415 4.470 ( 0.118 -0.118 0.597) 0.619 4.486 ( 1.627 -1.627 1.431) 2.709 4.886 ( -0.994 0.994 4.048) 4.285 5.042 ( -10.835 10.835 -0.445) 15.330 5.726 ( -2.118 2.118 3.225) 4.401 6.825 ( 4.584 -4.584 -14.715) 16.080 6.861 ( 1.252 -1.252 -13.773) 13.886 6.966 ( 2.507 -2.507 -9.093) 9.760 8.272 ( 1.753 -1.753 -16.008) 16.199 9.748 ( 1.293 -1.293 0.226) 1.843 9.835 ( -5.891 5.891 0.023) 8.332 10.159 ( 8.300 -8.300 15.716) 19.615 10.311 ( -4.097 4.097 13.865) 15.027 10.757 ( -0.872 0.872 20.414) 20.451 10.876 ( -1.146 1.146 6.250) 6.456 10.998 ( -6.889 6.889 15.069) 17.944 11.586 ( 0.916 -0.916 -5.253) 5.411 11.603 ( -0.726 0.726 -5.207) 5.308 12.212 ( 1.776 -1.776 14.809) 15.021 12.410 ( 2.073 -2.073 17.260) 17.507 12.489 ( -3.332 3.332 18.067) 18.671 12.813 ( -2.201 2.201 21.827) 22.048 13.486 ( -2.366 2.366 11.820) 12.285 13.676 ( 5.283 -5.283 -6.504) 9.906 13.737 ( 2.772 -2.772 -3.573) 5.304 13.901 ( -4.800 4.800 -4.294) 8.032 13.952 ( -3.008 3.008 -1.730) 4.592 14.950 ( 3.283 -3.283 -7.391) 8.729 14.971 ( 1.972 -1.972 -7.905) 8.383 15.410 ( -3.418 3.418 7.965) 9.317 16.536 ( -0.250 0.250 -3.754) 3.771 16.707 ( -1.404 1.404 -4.877) 5.266 17.245 ( -0.568 0.568 -6.414) 6.464 ======================= Grid point 25 (18/47) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.997 ( -3.396 3.396 17.381) 18.033 2.141 ( -6.226 6.226 25.106) 26.606 2.474 ( 6.729 -6.729 11.627) 15.025 2.809 ( -3.947 3.947 5.249) 7.663 3.035 ( 2.870 -2.870 8.219) 9.167 3.624 ( -0.004 0.004 -2.696) 2.696 3.887 ( -9.908 9.908 24.653) 28.357 3.999 ( 9.726 -9.726 -5.019) 14.642 4.349 ( 0.524 -0.524 2.332) 2.447 4.486 ( -2.992 2.992 5.105) 6.630 4.537 ( -2.612 2.612 -0.618) 3.745 4.976 ( -1.675 1.675 5.009) 5.541 5.298 ( -10.312 10.312 4.318) 15.210 5.788 ( -1.690 1.690 -0.561) 2.455 6.488 ( 9.570 -9.570 -16.830) 21.597 6.675 ( 1.122 -1.122 -13.895) 13.985 6.823 ( 2.978 -2.978 -4.199) 5.948 8.050 ( 1.273 -1.273 -16.241) 16.340 9.717 ( 1.652 -1.652 0.802) 2.470 10.023 ( -9.885 9.885 0.307) 13.983 10.130 ( 10.040 -10.040 16.945) 22.107 10.565 ( -5.511 5.511 11.418) 13.824 10.968 ( -1.325 1.325 4.990) 5.330 10.976 ( -2.815 2.815 10.952) 11.653 11.283 ( 0.268 -0.268 11.797) 11.803 11.487 ( 1.740 -1.740 -6.742) 7.177 11.611 ( -4.968 4.968 2.947) 7.619 12.333 ( 3.222 -3.222 15.434) 16.093 12.549 ( 1.078 -1.078 13.766) 13.850 12.770 ( -3.077 3.077 18.222) 18.734 13.032 ( 1.275 -1.275 13.606) 13.725 13.457 ( 6.260 -6.260 -8.283) 12.123 13.563 ( 4.112 -4.112 -3.859) 6.979 13.724 ( -2.689 2.689 10.978) 11.619 13.997 ( -6.775 6.775 -2.053) 9.799 14.067 ( -6.204 6.204 3.155) 9.324 14.774 ( 3.931 -3.931 -9.380) 10.904 14.805 ( 3.608 -3.608 -10.396) 11.581 15.599 ( -4.109 4.109 10.299) 11.825 16.427 ( 5.154 -5.154 -4.424) 8.526 16.749 ( -5.657 5.657 -3.658) 8.797 17.178 ( -1.712 1.712 -9.887) 10.179 ======================= Grid point 26 (19/47) ======================= q-point: ( 0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.195 ( -0.420 0.420 8.879) 8.899 2.486 ( 5.511 -5.511 15.308) 17.178 2.525 ( -1.833 1.833 24.783) 24.919 2.881 ( 1.663 -1.663 3.801) 4.469 2.971 ( 7.528 -7.528 2.596) 10.958 3.646 ( -2.973 2.973 -0.435) 4.227 3.776 ( 5.816 -5.816 -3.276) 8.854 4.110 ( -2.155 2.155 -0.819) 3.156 4.368 ( -3.185 3.185 -2.681) 5.242 4.533 ( -1.011 1.011 -7.757) 7.888 4.816 ( -8.255 8.255 17.812) 21.297 5.052 ( -0.921 0.921 3.916) 4.127 5.599 ( -8.602 8.602 10.448) 16.036 5.783 ( 0.920 -0.920 -2.120) 2.488 6.050 ( 10.650 -10.650 -16.249) 22.156 6.522 ( -1.039 1.039 -12.325) 12.412 6.751 ( 2.518 -2.518 1.737) 3.962 7.885 ( -2.155 2.155 -13.404) 13.746 9.695 ( 1.282 -1.282 1.043) 2.092 10.102 ( 9.539 -9.539 17.308) 21.945 10.245 ( -8.366 8.366 0.758) 11.856 10.797 ( -5.681 5.681 7.167) 10.766 11.039 ( -0.745 0.745 3.221) 3.389 11.099 ( 2.189 -2.189 5.659) 6.451 11.208 ( 3.639 -3.639 -6.645) 8.405 11.374 ( 0.896 -0.896 -6.932) 7.047 11.896 ( -5.586 5.586 17.628) 19.317 12.378 ( 7.559 -7.559 12.605) 16.528 12.667 ( -1.488 1.488 6.687) 7.011 12.973 ( 2.056 -2.056 8.493) 8.976 13.038 ( 6.554 -6.554 2.999) 9.742 13.283 ( 1.587 -1.587 1.170) 2.531 13.436 ( 3.313 -3.313 -0.104) 4.686 13.894 ( -0.692 0.692 9.061) 9.114 14.145 ( -7.711 7.711 -2.010) 11.089 14.267 ( -6.433 6.433 4.195) 10.018 14.579 ( 3.112 -3.112 -9.322) 10.309 14.595 ( 3.656 -3.656 -10.754) 11.932 15.805 ( -2.565 2.565 10.914) 11.501 16.253 ( 5.545 -5.545 -2.402) 8.201 16.829 ( -3.989 3.989 -3.123) 6.448 17.116 ( -4.380 4.380 -12.051) 13.550 ======================= Grid point 27 (20/47) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.216 ( 4.136 -4.136 2.706) 6.445 2.504 ( 9.532 -9.532 13.672) 19.199 2.621 ( 13.270 -13.270 12.739) 22.682 2.837 ( 3.460 -3.460 -0.007) 4.893 2.964 ( -2.474 2.474 11.487) 12.008 3.656 ( 2.518 -2.518 -2.218) 4.195 3.703 ( -3.168 3.168 -2.148) 4.969 4.120 ( -0.592 0.592 -2.853) 2.973 4.427 ( 0.788 -0.788 -10.061) 10.123 4.430 ( -6.042 6.042 -5.435) 10.126 4.929 ( 7.213 -7.213 2.377) 10.474 5.128 ( 2.653 -2.653 4.046) 5.518 5.524 ( 7.625 -7.625 -14.488) 18.061 5.867 ( -3.076 3.076 10.943) 11.776 6.011 ( -9.393 9.393 7.581) 15.294 6.477 ( -6.299 6.299 -8.417) 12.256 6.724 ( 1.888 -1.888 1.668) 3.148 7.873 ( -7.012 7.012 -7.020) 12.150 9.682 ( 0.875 -0.875 1.026) 1.608 10.090 ( 8.784 -8.784 17.265) 21.270 10.359 ( -0.545 0.545 -0.015) 0.771 10.875 ( 8.405 -8.405 -13.977) 18.348 10.977 ( -3.965 3.965 3.972) 6.872 11.079 ( -2.268 2.268 0.205) 3.214 11.167 ( 3.154 -3.154 3.775) 5.844 11.308 ( -0.608 0.608 -4.789) 4.866 12.135 ( 0.893 -0.893 12.689) 12.752 12.262 ( 12.328 -12.328 7.150) 18.844 12.754 ( 0.916 -0.916 0.012) 1.296 12.854 ( 6.504 -6.504 -3.659) 9.900 12.886 ( 1.810 -1.810 -1.180) 2.818 13.410 ( 3.126 -3.126 5.942) 7.406 13.441 ( -3.290 3.290 14.520) 15.247 13.922 ( 4.717 -4.717 3.728) 7.643 14.190 ( -0.406 0.406 -11.014) 11.029 14.273 ( 3.345 -3.345 -8.706) 9.908 14.509 ( -4.636 4.636 -1.604) 6.749 14.589 ( -6.837 6.837 3.126) 10.162 15.845 ( 5.911 -5.911 1.137) 8.436 16.246 ( -2.248 2.248 9.586) 10.099 16.825 ( -1.218 1.218 -7.750) 7.939 17.130 ( -6.583 6.583 -7.756) 12.118 ======================= Grid point 28 (21/47) ======================= q-point: (-0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.040 ( 12.370 -12.370 -1.360) 17.546 2.355 ( 18.052 -18.052 5.234) 26.060 2.419 ( 7.234 -7.234 9.040) 13.653 2.792 ( 1.905 -1.905 -1.945) 3.323 3.086 ( 2.858 -2.858 7.085) 8.157 3.616 ( -1.384 1.384 -1.447) 2.433 3.776 ( -6.058 6.058 -1.229) 8.655 3.979 ( 11.143 -11.143 -6.734) 17.137 4.312 ( 0.967 -0.967 -5.684) 5.846 4.489 ( -2.191 2.191 -2.684) 4.099 4.692 ( 13.099 -13.099 4.498) 19.062 5.030 ( 1.827 -1.827 -2.386) 3.517 5.324 ( 2.449 -2.449 -7.624) 8.374 5.943 ( 3.348 -3.348 4.300) 6.396 6.387 ( -13.456 13.456 8.202) 20.721 6.624 ( -10.615 10.615 -1.586) 15.096 6.724 ( -2.428 2.428 -1.052) 3.591 8.022 ( -9.712 9.712 -1.427) 13.809 9.679 ( 0.340 -0.340 0.829) 0.958 10.095 ( 8.002 -8.002 17.092) 20.499 10.279 ( 5.738 -5.738 -1.645) 8.280 10.498 ( 8.743 -8.743 -17.613) 21.520 10.976 ( 5.358 -5.358 1.547) 7.733 11.096 ( 5.831 -5.831 1.926) 8.468 11.203 ( -1.384 1.384 2.136) 2.898 11.281 ( -4.890 4.890 -4.777) 8.405 12.036 ( 11.075 -11.075 2.521) 15.864 12.132 ( 6.066 -6.066 3.035) 9.099 12.577 ( 8.394 -8.394 -2.100) 12.055 12.665 ( 7.513 -7.513 -2.233) 10.857 12.998 ( -3.232 3.232 2.774) 5.347 13.393 ( 2.474 -2.474 3.651) 5.057 13.667 ( -2.730 2.730 12.520) 13.102 13.782 ( 8.823 -8.823 0.020) 12.478 14.026 ( 1.371 -1.371 -11.516) 11.678 14.105 ( 2.579 -2.579 -6.283) 7.265 14.667 ( -7.728 7.728 0.761) 10.956 14.787 ( -6.886 6.886 2.622) 10.085 15.678 ( 7.443 -7.443 -1.099) 10.583 16.454 ( -3.494 3.494 12.632) 13.564 16.741 ( -1.424 1.424 -11.392) 11.568 17.208 ( -5.112 5.112 -2.772) 7.743 ======================= Grid point 29 (22/47) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.691 ( 16.843 -16.843 0.000) 23.820 1.954 ( 20.127 -20.127 0.000) 28.463 2.368 ( 3.087 -3.087 0.000) 4.365 2.684 ( 5.445 -5.445 0.000) 7.701 2.988 ( 8.446 -8.446 0.000) 11.945 3.476 ( 27.321 -27.321 0.000) 38.638 3.702 ( -6.890 6.890 0.000) 9.743 3.949 ( -8.993 8.993 0.000) 12.718 4.263 ( 0.766 -0.766 0.000) 1.084 4.451 ( 3.290 -3.290 0.000) 4.653 4.540 ( 3.995 -3.995 0.000) 5.649 5.063 ( -3.397 3.397 0.000) 4.805 5.157 ( 7.144 -7.144 0.000) 10.104 5.854 ( 6.214 -6.214 0.000) 8.788 6.731 ( -12.274 12.274 0.000) 17.358 6.830 ( -7.640 7.640 0.000) 10.805 6.853 ( -9.651 9.651 0.000) 13.649 8.241 ( -9.894 9.894 0.000) 13.993 9.685 ( -0.373 0.373 0.000) 0.528 10.095 ( 7.302 -7.302 0.000) 10.327 10.115 ( 7.142 -7.142 0.000) 10.101 10.139 ( 7.176 -7.176 0.000) 10.148 10.794 ( 11.797 -11.797 0.000) 16.683 10.963 ( 6.598 -6.598 0.000) 9.330 11.090 ( 7.746 -7.746 0.000) 10.955 11.449 ( -8.174 8.174 0.000) 11.560 11.871 ( 4.760 -4.760 0.000) 6.732 11.998 ( 6.257 -6.257 0.000) 8.848 12.383 ( 7.842 -7.842 0.000) 11.090 12.467 ( 8.851 -8.851 0.000) 12.517 12.894 ( 13.363 -13.363 0.000) 18.898 13.478 ( -7.760 7.760 0.000) 10.974 13.568 ( 9.619 -9.619 0.000) 13.603 13.802 ( -1.578 1.578 0.000) 2.232 13.937 ( -0.741 0.741 0.000) 1.049 14.034 ( 1.042 -1.042 0.000) 1.474 14.837 ( -6.873 6.873 0.000) 9.721 14.940 ( -5.357 5.357 0.000) 7.576 15.512 ( 6.630 -6.630 0.000) 9.377 16.631 ( -1.002 1.002 0.000) 1.417 16.675 ( -3.474 3.474 0.000) 4.913 17.283 ( -2.807 2.807 0.000) 3.970 ======================= Grid point 34 (23/47) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.914 ( -0.000 0.000 21.430) 21.430 1.914 ( -0.000 0.000 21.430) 21.430 2.658 ( -0.000 0.000 5.795) 5.795 2.658 ( -0.000 0.000 5.795) 5.795 3.081 ( -0.000 0.000 18.389) 18.389 3.629 ( -0.000 0.000 45.057) 45.057 3.672 ( 0.000 -0.000 -1.172) 1.172 4.354 ( 0.000 -0.000 -1.188) 1.188 4.354 ( 0.000 -0.000 -1.188) 1.188 4.463 ( 0.000 -0.000 -10.057) 10.057 4.492 ( -0.000 0.000 0.226) 0.226 4.940 ( -0.000 0.000 8.238) 8.238 4.940 ( -0.000 0.000 8.238) 8.238 5.702 ( 0.000 -0.000 -2.158) 2.158 6.706 ( 0.000 -0.000 -16.039) 16.039 6.706 ( 0.000 -0.000 -16.039) 16.039 6.902 ( 0.000 -0.000 -6.539) 6.539 8.092 ( 0.000 -0.000 -19.141) 19.141 9.748 ( -0.000 0.000 0.375) 0.375 9.779 ( 0.000 -0.000 -0.622) 0.622 10.431 ( -0.000 0.000 14.939) 14.939 10.431 ( -0.000 0.000 14.939) 14.939 10.934 ( -0.000 0.000 6.025) 6.025 10.934 ( -0.000 0.000 6.025) 6.025 11.144 ( -0.000 0.000 32.190) 32.190 11.536 ( 0.000 -0.000 -5.893) 5.893 11.536 ( 0.000 -0.000 -5.893) 5.893 12.400 ( -0.000 0.000 15.271) 15.271 12.683 ( -0.000 0.000 22.513) 22.513 12.683 ( -0.000 0.000 22.513) 22.513 12.983 ( -0.000 0.000 13.326) 13.326 13.601 ( -0.000 0.000 12.771) 12.771 13.705 ( 0.000 -0.000 -10.541) 10.541 13.745 ( 0.000 -0.000 -2.056) 2.056 13.745 ( 0.000 -0.000 -2.056) 2.056 13.892 ( 0.000 -0.000 -0.147) 0.147 14.889 ( 0.000 -0.000 -10.815) 10.815 14.889 ( 0.000 -0.000 -10.815) 10.815 15.478 ( -0.000 0.000 11.703) 11.703 16.480 ( 0.000 -0.000 -3.128) 3.128 16.643 ( 0.000 -0.000 -5.357) 5.357 17.148 ( 0.000 -0.000 -9.975) 9.975 ======================= Grid point 35 (24/47) ======================= q-point: ( 0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.143 ( -0.960 0.960 16.445) 16.501 2.223 ( -7.336 7.336 18.586) 21.286 2.684 ( 2.652 -2.652 6.085) 7.148 2.767 ( -4.318 4.318 4.710) 7.712 3.248 ( 3.512 -3.512 16.047) 16.798 3.667 ( 2.487 -2.487 4.541) 5.743 4.062 ( 1.673 -1.673 22.253) 22.378 4.151 ( 9.487 -9.487 -7.229) 15.240 4.414 ( -1.944 1.944 8.695) 9.119 4.437 ( -3.255 3.255 -5.976) 7.544 4.453 ( -2.352 2.352 -0.224) 3.334 5.044 ( 0.711 -0.711 9.921) 9.972 5.162 ( -8.415 8.415 10.857) 16.109 5.692 ( -3.132 3.132 -6.067) 7.512 6.462 ( 5.146 -5.146 -17.192) 18.669 6.517 ( 0.226 -0.226 -16.459) 16.462 6.844 ( 1.188 -1.188 -0.144) 1.686 7.862 ( 0.357 -0.357 -20.255) 20.261 9.752 ( 0.875 -0.875 0.126) 1.243 9.834 ( -6.212 6.212 -0.012) 8.785 10.521 ( 6.556 -6.556 15.893) 18.399 10.622 ( -2.381 2.381 13.464) 13.879 11.004 ( -0.608 0.608 4.919) 4.993 11.007 ( -1.746 1.746 5.851) 6.350 11.408 ( 3.469 -3.469 -1.553) 5.146 11.446 ( 1.460 -1.460 -7.286) 7.573 11.606 ( -6.302 6.302 23.484) 25.118 12.560 ( 1.457 -1.457 15.772) 15.906 12.824 ( 6.862 -6.862 15.625) 18.394 12.957 ( -0.963 0.963 22.839) 22.879 13.134 ( -3.187 3.187 6.752) 8.118 13.494 ( 5.499 -5.499 -9.654) 12.397 13.637 ( 5.299 -5.299 -1.273) 7.601 13.789 ( -2.634 2.634 11.042) 11.654 13.815 ( -6.185 6.185 -3.307) 9.352 13.984 ( -4.790 4.790 4.943) 8.385 14.723 ( 2.394 -2.394 -12.812) 13.252 14.732 ( 1.781 -1.781 -13.266) 13.503 15.663 ( -2.611 2.611 15.118) 15.562 16.456 ( 0.767 -0.767 -3.228) 3.405 16.598 ( -2.500 2.500 -4.408) 5.650 17.021 ( -0.549 0.549 -13.714) 13.736 ======================= Grid point 36 (25/47) ======================= q-point: ( 0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.299 ( 0.353 -0.353 9.154) 9.168 2.628 ( -10.128 10.128 17.003) 22.232 2.704 ( 1.991 -1.991 7.565) 8.072 2.925 ( -3.913 3.913 4.744) 7.289 3.251 ( 10.191 -10.191 10.995) 18.127 3.643 ( 3.976 -3.976 3.375) 6.558 3.879 ( 7.317 -7.317 -5.455) 11.698 4.090 ( 1.283 -1.283 -0.312) 1.841 4.330 ( 2.097 -2.097 -5.005) 5.818 4.413 ( -1.506 1.506 -8.196) 8.468 4.859 ( -8.067 8.067 21.979) 24.763 5.119 ( 1.305 -1.305 8.374) 8.575 5.516 ( -10.466 10.466 13.295) 19.896 5.694 ( -4.015 4.015 -7.218) 9.184 6.097 ( 9.987 -9.987 -16.935) 22.051 6.342 ( -0.747 0.747 -15.250) 15.287 6.854 ( 2.042 -2.042 6.979) 7.553 7.655 ( -2.243 2.243 -18.206) 18.481 9.731 ( 1.146 -1.146 0.386) 1.666 10.026 ( -10.235 10.235 0.070) 14.474 10.524 ( 9.360 -9.360 17.482) 21.928 10.818 ( -2.470 2.470 10.948) 11.492 11.062 ( -0.421 0.421 2.962) 3.021 11.132 ( -3.929 3.929 3.430) 6.530 11.220 ( 6.379 -6.379 -9.926) 13.413 11.319 ( 1.626 -1.626 -8.002) 8.326 12.015 ( -4.539 4.539 24.378) 25.209 12.663 ( 4.808 -4.808 13.643) 15.244 12.773 ( 4.611 -4.611 0.823) 6.573 13.132 ( 5.168 -5.168 3.481) 8.095 13.213 ( 4.643 -4.643 5.655) 8.666 13.349 ( -0.057 0.057 8.052) 8.052 13.502 ( 3.608 -3.608 0.197) 5.106 13.936 ( -7.729 7.729 -3.715) 11.544 13.974 ( -2.079 2.079 10.155) 10.572 14.170 ( -6.311 6.311 4.447) 9.971 14.518 ( 2.519 -2.519 -12.844) 13.329 14.528 ( 2.488 -2.488 -13.188) 13.649 15.906 ( -2.167 2.167 16.650) 16.929 16.348 ( 4.736 -4.736 -1.949) 6.975 16.677 ( -6.528 6.528 -2.465) 9.555 16.874 ( -2.170 2.170 -16.946) 17.222 ======================= Grid point 37 (26/47) ======================= q-point: (-0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.327 ( 2.842 -2.842 2.925) 4.971 2.760 ( 0.790 -0.790 6.943) 7.033 2.969 ( 1.711 -1.711 2.904) 3.780 3.018 ( -2.904 2.904 16.494) 16.997 3.042 ( 14.521 -14.521 3.129) 20.772 3.578 ( -0.675 0.675 -5.811) 5.889 3.716 ( 4.343 -4.343 -1.630) 6.355 4.087 ( -0.696 0.696 0.476) 1.094 4.265 ( -2.555 2.555 -5.205) 6.337 4.338 ( 0.044 -0.044 -6.644) 6.644 5.102 ( 2.512 -2.512 9.629) 10.264 5.202 ( -0.838 0.838 4.985) 5.124 5.620 ( 13.364 -13.364 -11.019) 21.877 5.827 ( -9.605 9.605 -2.241) 13.767 5.893 ( -7.995 7.995 14.556) 18.431 6.222 ( -4.010 4.010 -14.189) 15.280 6.848 ( 5.381 -5.381 4.799) 8.997 7.611 ( -7.984 7.984 -8.851) 14.346 9.711 ( 0.980 -0.980 0.370) 1.434 10.255 ( -8.824 8.824 0.213) 12.481 10.507 ( 9.767 -9.767 17.946) 22.646 10.902 ( 8.771 -8.771 -15.255) 19.661 10.951 ( -0.439 0.439 6.007) 6.039 11.082 ( -0.299 0.299 -0.270) 0.501 11.232 ( -1.060 1.060 2.450) 2.872 11.236 ( -1.052 1.052 -4.275) 4.527 12.308 ( 0.340 -0.340 15.740) 15.747 12.610 ( 11.169 -11.169 7.208) 17.362 12.698 ( -2.092 2.092 -4.733) 5.582 12.946 ( 5.680 -5.680 -4.774) 9.344 13.036 ( 10.839 -10.839 -1.178) 15.374 13.513 ( 0.391 -0.391 5.192) 5.221 13.558 ( -2.098 2.098 15.987) 16.260 14.016 ( -4.173 4.173 -9.884) 11.512 14.067 ( 2.705 -2.705 6.647) 7.670 14.239 ( 2.027 -2.027 -7.920) 8.422 14.395 ( -1.988 1.988 -4.924) 5.671 14.449 ( -6.840 6.840 -0.511) 9.686 16.009 ( 5.910 -5.910 4.008) 9.269 16.334 ( -0.956 0.956 12.240) 12.314 16.683 ( -1.049 1.049 -13.688) 13.768 16.870 ( -9.355 9.355 -5.094) 14.177 ======================= Grid point 39 (27/47) ======================= q-point: (-0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.244 ( 6.230 -6.230 0.000) 8.810 2.716 ( 13.954 -13.954 0.000) 19.734 2.766 ( 14.940 -14.940 0.000) 21.129 2.806 ( 0.185 -0.185 0.000) 0.261 3.176 ( -0.103 0.103 0.000) 0.146 3.616 ( -6.036 6.036 0.000) 8.536 3.626 ( 2.692 -2.692 0.000) 3.806 4.079 ( 2.071 -2.071 0.000) 2.929 4.292 ( 0.456 -0.456 0.000) 0.645 4.357 ( -6.953 6.953 0.000) 9.833 5.066 ( 4.550 -4.550 0.000) 6.435 5.109 ( 17.178 -17.178 0.000) 24.293 5.301 ( 0.381 -0.381 0.000) 0.539 6.037 ( 2.318 -2.318 0.000) 3.278 6.121 ( -14.006 14.006 0.000) 19.808 6.340 ( -12.913 12.913 0.000) 18.261 6.747 ( 4.322 -4.322 0.000) 6.113 7.782 ( -10.279 10.279 0.000) 14.536 9.695 ( 0.685 -0.685 0.000) 0.968 10.358 ( 0.486 -0.486 0.000) 0.687 10.469 ( 9.062 -9.062 0.000) 12.815 10.528 ( 9.877 -9.877 0.000) 13.968 11.039 ( -6.566 6.566 0.000) 9.286 11.068 ( 1.963 -1.963 0.000) 2.776 11.219 ( 3.433 -3.433 0.000) 4.855 11.250 ( -1.090 1.090 0.000) 1.542 12.298 ( 6.147 -6.147 0.000) 8.694 12.347 ( 14.245 -14.245 0.000) 20.145 12.779 ( 10.337 -10.337 0.000) 14.619 12.802 ( 5.807 -5.807 0.000) 8.212 12.828 ( -9.335 9.335 0.000) 13.202 13.516 ( 3.122 -3.122 0.000) 4.415 13.717 ( -2.030 2.030 0.000) 2.870 13.954 ( 0.556 -0.556 0.000) 0.786 13.979 ( 7.977 -7.977 0.000) 11.281 14.120 ( 2.506 -2.506 0.000) 3.544 14.497 ( -7.308 7.308 0.000) 10.335 14.633 ( -8.045 8.045 0.000) 11.377 15.849 ( 8.169 -8.169 0.000) 11.553 16.533 ( -2.485 2.485 0.000) 3.515 16.563 ( -1.933 1.933 0.000) 2.734 17.043 ( -7.930 7.930 0.000) 11.215 ======================= Grid point 46 (28/47) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.300 ( -0.000 0.000 12.478) 12.478 2.300 ( -0.000 0.000 12.478) 12.478 2.754 ( -0.000 0.000 2.760) 2.760 2.754 ( -0.000 0.000 2.760) 2.760 3.492 ( -0.000 0.000 17.994) 17.994 3.791 ( -0.000 0.000 10.859) 10.859 4.203 ( 0.000 -0.000 -13.207) 13.207 4.290 ( 0.000 -0.000 -3.406) 3.406 4.290 ( 0.000 -0.000 -3.406) 3.406 4.365 ( 0.000 -0.000 -4.357) 4.357 4.553 ( -0.000 0.000 29.496) 29.496 5.202 ( -0.000 0.000 13.503) 13.503 5.202 ( -0.000 0.000 13.503) 13.503 5.546 ( 0.000 -0.000 -11.768) 11.768 6.333 ( 0.000 -0.000 -16.174) 16.174 6.333 ( 0.000 -0.000 -16.174) 16.174 6.886 ( -0.000 0.000 6.061) 6.061 7.627 ( 0.000 -0.000 -21.691) 21.691 9.756 ( -0.000 0.000 0.301) 0.301 9.768 ( 0.000 -0.000 -0.353) 0.353 10.741 ( -0.000 0.000 11.959) 11.959 10.741 ( -0.000 0.000 11.959) 11.959 11.050 ( -0.000 0.000 4.652) 4.652 11.050 ( -0.000 0.000 4.652) 4.652 11.378 ( 0.000 -0.000 -8.205) 8.205 11.378 ( 0.000 -0.000 -8.205) 8.205 11.870 ( -0.000 0.000 31.706) 31.706 12.756 ( -0.000 0.000 16.187) 16.187 12.973 ( 0.000 -0.000 -12.843) 12.843 13.214 ( -0.000 0.000 23.304) 23.304 13.214 ( -0.000 0.000 23.304) 23.304 13.436 ( 0.000 -0.000 -13.374) 13.374 13.704 ( 0.000 -0.000 -1.824) 1.824 13.704 ( 0.000 -0.000 -1.824) 1.824 13.869 ( -0.000 0.000 10.355) 10.355 13.988 ( -0.000 0.000 5.804) 5.804 14.593 ( 0.000 -0.000 -14.682) 14.682 14.593 ( 0.000 -0.000 -14.682) 14.682 15.827 ( -0.000 0.000 19.261) 19.261 16.417 ( 0.000 -0.000 -2.658) 2.658 16.537 ( 0.000 -0.000 -3.638) 3.638 16.844 ( 0.000 -0.000 -16.685) 16.685 ======================= Grid point 47 (29/47) ======================= q-point: ( 0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.400 ( 0.687 -0.687 6.014) 6.092 2.521 ( -9.469 9.469 7.286) 15.245 2.773 ( 0.244 -0.244 1.984) 2.014 2.837 ( -5.038 5.038 1.449) 7.271 3.610 ( 7.342 -7.342 15.196) 18.405 3.867 ( 6.187 -6.187 11.276) 14.273 3.951 ( 6.256 -6.256 -10.819) 13.976 4.140 ( 4.368 -4.368 -4.371) 7.568 4.295 ( 0.638 -0.638 -7.344) 7.399 4.297 ( -2.119 2.119 -4.402) 5.326 4.961 ( -5.446 5.446 24.507) 25.689 5.273 ( 3.206 -3.206 5.956) 7.486 5.439 ( -8.088 8.088 10.732) 15.684 5.474 ( -5.030 5.030 -11.210) 13.276 6.110 ( 5.488 -5.488 -11.666) 14.012 6.173 ( -0.129 0.129 -11.880) 11.882 6.992 ( 0.430 -0.430 12.845) 12.859 7.397 ( -1.237 1.237 -20.116) 20.192 9.754 ( 0.687 -0.687 0.039) 0.972 9.834 ( -6.285 6.285 -0.000) 8.888 10.837 ( 2.513 -2.513 10.781) 11.352 10.880 ( -2.251 2.251 7.979) 8.590 11.097 ( -0.215 0.215 3.043) 3.058 11.102 ( 0.486 -0.486 4.736) 4.785 11.234 ( 4.009 -4.009 -9.044) 10.674 11.263 ( 1.492 -1.492 -8.714) 8.966 12.236 ( -1.865 1.865 27.429) 27.555 12.760 ( 1.932 -1.932 -17.615) 17.826 12.906 ( 2.748 -2.748 14.886) 15.385 13.213 ( 5.093 -5.093 -11.378) 13.466 13.417 ( 3.483 -3.483 14.508) 15.321 13.478 ( -1.607 1.607 17.215) 17.364 13.604 ( 5.111 -5.111 -1.982) 7.495 13.739 ( -5.123 5.123 -4.521) 8.540 14.015 ( -3.301 3.301 7.810) 9.099 14.088 ( -4.367 4.367 2.144) 6.537 14.419 ( 1.668 -1.668 -11.773) 12.007 14.426 ( 1.145 -1.145 -11.253) 11.369 16.075 ( -1.406 1.406 20.024) 20.123 16.390 ( 0.214 -0.214 -3.459) 3.472 16.525 ( -2.847 2.847 -1.978) 4.487 16.656 ( -0.234 0.234 -16.472) 16.475 ======================= Grid point 48 (30/47) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.401 ( 1.973 -1.973 0.000) 2.790 2.789 ( -0.335 0.335 0.000) 0.474 2.831 ( -12.289 12.289 0.000) 17.380 2.987 ( -6.914 6.914 0.000) 9.778 3.423 ( 15.492 -15.492 0.000) 21.909 3.702 ( 11.290 -11.290 0.000) 15.966 3.793 ( 3.433 -3.433 0.000) 4.855 4.091 ( 0.004 -0.004 0.000) 0.006 4.216 ( 1.314 -1.314 0.000) 1.859 4.294 ( -0.547 0.547 0.000) 0.774 5.181 ( -0.987 0.987 0.000) 1.396 5.268 ( 2.257 -2.257 0.000) 3.192 5.550 ( -10.199 10.199 0.000) 14.424 5.749 ( -12.463 12.463 0.000) 17.625 5.853 ( 11.076 -11.076 0.000) 15.664 6.092 ( 0.460 -0.460 0.000) 0.651 7.024 ( 5.873 -5.873 0.000) 8.306 7.360 ( -7.823 7.823 0.000) 11.063 9.735 ( 0.968 -0.968 0.000) 1.370 10.027 ( -10.318 10.318 0.000) 14.591 10.840 ( 5.926 -5.926 0.000) 8.381 10.970 ( 8.860 -8.860 0.000) 12.530 11.005 ( -3.772 3.772 0.000) 5.335 11.077 ( 4.445 -4.445 0.000) 6.286 11.187 ( -0.680 0.680 0.000) 0.962 11.187 ( -3.175 3.175 0.000) 4.489 12.486 ( 2.169 -2.169 0.000) 3.068 12.566 ( -2.227 2.227 0.000) 3.150 12.901 ( 9.150 -9.150 0.000) 12.940 13.004 ( 3.639 -3.639 0.000) 5.146 13.293 ( 11.446 -11.446 0.000) 16.187 13.551 ( 0.566 -0.566 0.000) 0.800 13.638 ( -1.351 1.351 0.000) 1.911 13.823 ( -6.392 6.392 0.000) 9.039 14.138 ( -2.303 2.303 0.000) 3.256 14.206 ( -1.891 1.891 0.000) 2.674 14.309 ( -1.647 1.647 0.000) 2.329 14.338 ( 0.299 -0.299 0.000) 0.423 16.171 ( 5.005 -5.005 0.000) 7.078 16.449 ( -4.087 4.087 0.000) 5.780 16.484 ( 0.533 -0.533 0.000) 0.754 16.648 ( -7.264 7.264 0.000) 10.273 ======================= Grid point 60 (31/47) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.445 ( -0.000 0.000 0.000) 0.000 2.445 ( -0.000 0.000 0.000) 0.000 2.784 ( -0.000 0.000 0.000) 0.000 2.784 ( -0.000 0.000 0.000) 0.000 3.875 ( 0.000 -0.000 -16.004) 16.004 3.875 ( -0.000 0.000 16.004) 16.004 4.096 ( 0.000 -0.000 -14.799) 14.799 4.096 ( -0.000 0.000 14.799) 14.799 4.245 ( -0.000 0.000 0.000) 0.000 4.245 ( -0.000 0.000 0.000) 0.000 5.169 ( 0.000 -0.000 -22.177) 22.177 5.169 ( -0.000 0.000 22.177) 22.177 5.407 ( -0.000 0.000 0.000) 0.000 5.407 ( -0.000 0.000 0.000) 0.000 6.100 ( -0.000 0.000 0.000) 0.000 6.100 ( -0.000 0.000 0.000) 0.000 7.167 ( 0.000 -0.000 -17.987) 17.987 7.167 ( -0.000 0.000 17.987) 17.987 9.762 ( 0.000 -0.000 -0.254) 0.254 9.762 ( -0.000 0.000 0.254) 0.254 10.896 ( 0.000 -0.000 -0.000) 0.000 10.896 ( 0.000 -0.000 -0.000) 0.000 11.172 ( 0.000 -0.000 -0.000) 0.000 11.172 ( 0.000 -0.000 -0.000) 0.000 11.197 ( -0.000 0.000 0.000) 0.000 11.197 ( -0.000 0.000 0.000) 0.000 12.522 ( 0.000 -0.000 -25.715) 25.715 12.522 ( -0.000 0.000 25.715) 25.715 13.112 ( 0.000 -0.000 -15.398) 15.398 13.112 ( -0.000 0.000 15.398) 15.398 13.606 ( 0.000 -0.000 -0.000) 0.000 13.606 ( 0.000 -0.000 -0.000) 0.000 13.619 ( -0.000 0.000 0.000) 0.000 13.619 ( -0.000 0.000 0.000) 0.000 14.028 ( 0.000 -0.000 -3.043) 3.043 14.028 ( -0.000 0.000 3.043) 3.043 14.366 ( -0.000 0.000 0.000) 0.000 14.366 ( -0.000 0.000 0.000) 0.000 16.267 ( 0.000 -0.000 -15.857) 15.857 16.267 ( -0.000 0.000 15.857) 15.857 16.525 ( 0.000 -0.000 -5.540) 5.540 16.525 ( -0.000 0.000 5.540) 5.540 ======================= Grid point 132 (32/47) ======================= q-point: ( 0.30 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.422 ( -0.000 6.644 26.384) 27.208 1.544 ( -0.000 14.871 24.416) 28.589 2.389 ( -0.000 -4.330 7.742) 8.871 2.562 ( -0.000 4.771 7.342) 8.756 2.759 ( -0.000 12.361 27.273) 29.944 2.907 ( -0.000 19.567 27.825) 34.016 3.821 ( 0.000 -3.271 -14.176) 14.549 4.246 ( 0.000 -13.803 -4.415) 14.491 4.277 ( -0.000 -1.997 3.210) 3.781 4.404 ( -0.000 -2.332 4.839) 5.372 4.472 ( -0.000 2.647 2.098) 3.378 4.971 ( -0.000 8.329 3.378) 8.988 5.059 ( -0.000 5.682 -4.482) 7.237 5.701 ( -0.000 5.818 7.694) 9.646 6.946 ( 0.000 -6.718 -12.105) 13.844 6.973 ( 0.000 -4.577 -12.203) 13.033 7.037 ( 0.000 -6.176 -9.098) 10.996 8.407 ( 0.000 -4.974 -12.673) 13.614 9.758 ( 0.000 -4.234 2.176) 4.761 9.837 ( -0.000 8.501 0.038) 8.501 10.045 ( -0.000 -0.314 9.978) 9.983 10.105 ( -0.000 0.337 14.488) 14.492 10.545 ( -0.000 8.287 21.347) 22.899 10.837 ( -0.000 4.237 6.743) 7.964 10.924 ( -0.000 7.948 8.962) 11.979 11.594 ( 0.000 -4.530 -5.397) 7.046 11.709 ( -0.000 5.681 -4.118) 7.017 12.024 ( -0.000 -3.970 13.514) 14.085 12.271 ( -0.000 2.419 12.767) 12.994 12.308 ( -0.000 5.068 13.181) 14.122 12.619 ( -0.000 9.334 22.492) 24.352 13.391 ( -0.000 5.641 10.644) 12.046 13.669 ( 0.000 -8.280 -6.660) 10.626 13.815 ( 0.000 0.670 -2.115) 2.219 13.940 ( 0.000 0.616 -4.390) 4.434 13.995 ( -0.000 2.477 -1.540) 2.917 14.980 ( 0.000 -5.899 -5.365) 7.974 15.029 ( 0.000 -2.946 -5.237) 6.009 15.372 ( -0.000 5.888 5.825) 8.282 16.608 ( 0.000 2.966 -3.211) 4.371 16.737 ( 0.000 -1.904 -4.286) 4.689 17.302 ( 0.000 0.381 -3.357) 3.379 ======================= Grid point 133 (33/47) ======================= q-point: ( 0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.807 ( -3.030 8.000 23.005) 24.544 1.964 ( 1.916 15.291 21.504) 26.456 2.382 ( 7.980 -3.146 9.051) 12.470 2.734 ( -5.392 3.849 5.585) 8.665 2.992 ( 2.400 4.653 7.910) 9.486 3.597 ( -9.490 19.620 30.413) 37.416 3.667 ( -1.099 -2.184 -6.781) 7.208 3.994 ( 3.748 -13.324 -4.997) 14.715 4.306 ( -2.333 -0.655 2.450) 3.446 4.486 ( -3.158 1.291 4.328) 5.511 4.509 ( 2.778 3.911 2.029) 5.209 4.988 ( 4.543 4.091 1.856) 6.389 5.231 ( -12.537 5.814 0.990) 13.855 5.824 ( 1.822 6.101 3.547) 7.288 6.655 ( 7.537 -10.229 -14.834) 19.532 6.786 ( -0.975 -5.069 -12.514) 13.537 6.859 ( 1.065 -6.778 -6.997) 9.800 8.192 ( 0.578 -5.523 -13.620) 14.709 9.724 ( 2.823 -2.579 2.673) 4.666 9.948 ( 2.807 3.455 5.016) 6.706 10.104 ( 3.537 7.102 7.323) 10.797 10.382 ( -12.116 2.933 12.824) 17.884 10.839 ( -1.138 5.996 13.527) 14.840 10.962 ( 1.123 5.666 6.457) 8.663 11.139 ( -0.935 4.667 13.284) 14.111 11.465 ( -2.668 -7.833 -7.694) 11.299 11.741 ( 1.967 10.319 -2.940) 10.909 12.150 ( 1.162 -2.906 15.846) 16.152 12.434 ( 0.408 4.098 11.467) 12.184 12.546 ( -5.392 2.975 13.778) 15.092 12.930 ( 4.141 7.092 17.216) 19.075 13.479 ( 0.917 -8.729 -7.680) 11.663 13.594 ( -1.079 6.725 9.602) 11.772 13.721 ( 9.282 -1.010 -2.330) 9.623 13.977 ( -8.665 2.654 -1.655) 9.212 14.044 ( -4.033 3.610 0.987) 5.503 14.829 ( 1.153 -6.732 -7.542) 10.175 14.905 ( 2.635 -3.922 -7.574) 8.927 15.527 ( -1.714 6.243 7.668) 10.035 16.519 ( 8.901 -1.990 -4.159) 10.024 16.746 ( -8.790 1.157 -3.388) 9.492 17.258 ( -1.572 -0.050 -6.169) 6.366 ======================= Grid point 134 (34/47) ======================= q-point: ( 0.50 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.147 ( -0.643 7.083 17.158) 18.574 2.266 ( 6.334 5.079 12.872) 15.219 2.414 ( 8.091 4.766 18.080) 20.373 2.832 ( -0.265 -1.065 3.134) 3.321 3.000 ( 9.229 -0.849 1.744) 9.430 3.631 ( -3.139 0.141 -1.138) 3.341 3.792 ( 2.460 -6.365 -3.583) 7.707 4.074 ( -7.040 5.150 5.607) 10.370 4.374 ( -5.813 2.696 -0.418) 6.421 4.537 ( -5.186 -2.485 -2.888) 6.435 4.681 ( -1.559 12.700 16.086) 20.554 5.043 ( -0.149 3.525 3.072) 4.678 5.444 ( -12.105 2.925 4.596) 13.275 5.859 ( 5.807 3.338 0.026) 6.698 6.243 ( 12.190 -11.261 -15.491) 22.702 6.608 ( -2.763 -4.815 -11.473) 12.746 6.743 ( 1.189 -3.204 -1.135) 3.601 7.995 ( -2.238 -3.866 -12.224) 13.014 9.702 ( 2.786 -1.166 2.792) 4.113 9.963 ( 10.356 -0.276 10.319) 14.622 10.273 ( -2.763 8.740 3.305) 9.744 10.691 ( -11.479 6.604 8.408) 15.687 10.989 ( 0.533 1.216 6.183) 6.324 11.072 ( 2.886 4.253 5.648) 7.637 11.216 ( 0.895 -6.050 -2.673) 6.674 11.370 ( -4.963 -4.923 -0.516) 7.009 11.866 ( 2.923 14.846 4.672) 15.836 12.248 ( 6.878 -3.760 14.866) 16.806 12.610 ( -1.828 6.212 7.619) 9.999 12.785 ( -6.106 0.615 13.104) 14.470 12.999 ( 5.457 -5.297 2.401) 7.975 13.341 ( 4.731 0.294 -0.686) 4.790 13.514 ( 11.383 -2.335 -3.729) 12.204 13.813 ( -0.237 4.705 9.617) 10.709 14.122 ( -10.763 4.724 -0.465) 11.763 14.194 ( -8.230 4.458 4.451) 10.364 14.643 ( 1.563 -6.623 -8.618) 10.981 14.719 ( 4.635 -4.588 -9.221) 11.294 15.714 ( -2.119 5.711 9.092) 10.944 16.324 ( 9.766 -4.185 -4.147) 11.406 16.827 ( -7.596 1.378 -2.388) 8.081 17.204 ( -4.727 -0.322 -8.850) 10.039 ======================= Grid point 135 (35/47) ======================= q-point: (-0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.296 ( 9.169 0.000 9.169) 12.967 2.304 ( 7.445 -0.000 7.445) 10.528 2.571 ( 16.286 -0.000 16.286) 23.032 2.858 ( 3.523 -0.000 3.523) 4.983 2.875 ( 3.229 0.000 3.229) 4.566 3.661 ( -1.474 -0.000 -1.474) 2.084 3.718 ( 0.029 0.000 0.029) 0.042 4.135 ( -2.725 0.000 -2.725) 3.853 4.463 ( -5.517 0.000 -5.517) 7.802 4.494 ( -6.401 -0.000 -6.401) 9.052 4.932 ( 3.028 0.000 3.028) 4.283 5.092 ( 3.615 -0.000 3.615) 5.113 5.700 ( 0.592 -0.000 0.592) 0.838 5.714 ( -0.485 0.000 -0.485) 0.686 5.957 ( 0.715 0.000 0.715) 1.011 6.525 ( -7.519 0.000 -7.519) 10.633 6.718 ( 1.979 0.000 1.979) 2.798 7.913 ( -7.777 0.000 -7.777) 10.998 9.696 ( 2.750 0.000 2.750) 3.889 9.961 ( 11.124 -0.000 11.124) 15.731 10.366 ( 0.720 -0.000 0.720) 1.018 10.940 ( 0.109 0.000 0.109) 0.154 10.965 ( -2.178 -0.000 -2.178) 3.080 11.073 ( -0.578 -0.000 -0.578) 0.818 11.144 ( 2.423 0.000 2.423) 3.426 11.371 ( -1.762 0.000 -1.762) 2.492 12.001 ( 5.663 -0.000 5.663) 8.008 12.253 ( 12.479 0.000 12.479) 17.648 12.743 ( -0.592 0.000 -0.592) 0.837 12.882 ( 1.593 -0.000 1.593) 2.253 12.927 ( 3.572 0.000 3.572) 5.052 13.316 ( 3.903 0.000 3.903) 5.520 13.392 ( 5.227 0.000 5.227) 7.393 13.901 ( 4.476 0.000 4.476) 6.330 14.247 ( -6.145 0.000 -6.145) 8.690 14.340 ( -1.928 0.000 -1.928) 2.727 14.528 ( -2.864 0.000 -2.864) 4.051 14.549 ( -2.446 0.000 -2.446) 3.459 15.842 ( 4.122 0.000 4.122) 5.830 16.188 ( 2.540 -0.000 2.540) 3.592 16.868 ( -3.628 0.000 -3.628) 5.131 17.175 ( -8.694 0.000 -8.694) 12.295 ======================= Grid point 144 (36/47) ======================= q-point: ( 0.40 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.984 ( -0.000 5.811 22.912) 23.637 2.049 ( -0.000 11.417 19.876) 22.922 2.589 ( -0.000 -5.074 8.991) 10.324 2.721 ( -0.000 4.807 6.559) 8.132 3.082 ( -0.000 0.825 12.365) 12.393 3.633 ( 0.000 -2.917 -2.196) 3.651 3.746 ( -0.000 9.167 33.768) 34.991 4.124 ( 0.000 -15.435 -6.282) 16.664 4.355 ( -0.000 -1.703 3.839) 4.200 4.482 ( -0.000 0.896 -0.488) 1.021 4.495 ( -0.000 4.370 0.860) 4.454 5.012 ( -0.000 2.842 2.857) 4.030 5.087 ( -0.000 10.010 7.060) 12.249 5.775 ( -0.000 6.175 -1.061) 6.266 6.627 ( 0.000 -6.836 -16.021) 17.418 6.662 ( 0.000 -3.647 -15.626) 16.046 6.857 ( 0.000 -3.852 -5.006) 6.317 8.063 ( 0.000 -2.677 -17.850) 18.049 9.796 ( -0.000 0.369 1.182) 1.238 9.836 ( -0.000 7.751 -0.105) 7.751 10.326 ( -0.000 -6.269 14.208) 15.530 10.451 ( -0.000 1.450 15.815) 15.881 10.913 ( -0.000 2.153 9.455) 9.697 10.986 ( -0.000 4.396 6.117) 7.533 11.267 ( -0.000 4.563 20.870) 21.363 11.449 ( 0.000 -7.383 -7.654) 10.635 11.619 ( -0.000 8.351 -2.217) 8.640 12.371 ( -0.000 -2.129 16.328) 16.466 12.634 ( -0.000 -2.869 19.803) 20.010 12.654 ( -0.000 -1.104 16.471) 16.507 13.075 ( -0.000 5.877 15.183) 16.281 13.502 ( 0.000 -10.381 -8.060) 13.143 13.641 ( -0.000 3.824 9.851) 10.567 13.783 ( -0.000 2.019 0.694) 2.135 13.827 ( 0.000 3.066 -5.308) 6.130 13.982 ( -0.000 5.289 1.567) 5.516 14.812 ( 0.000 -5.898 -9.943) 11.561 14.856 ( 0.000 -2.667 -10.446) 10.781 15.550 ( -0.000 5.521 10.808) 12.137 16.530 ( 0.000 3.366 -3.494) 4.851 16.630 ( 0.000 -1.205 -4.937) 5.082 17.156 ( 0.000 0.522 -9.980) 9.994 ======================= Grid point 145 (37/47) ======================= q-point: ( 0.50 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.267 ( 5.349 9.248 15.858) 19.121 2.420 ( -4.616 8.039 19.428) 21.526 2.619 ( 3.494 -1.707 10.391) 11.094 2.871 ( -2.073 3.601 6.618) 7.814 3.156 ( 6.159 -3.035 7.805) 10.395 3.596 ( -0.682 -2.541 0.714) 2.726 3.874 ( 2.181 -12.352 -5.525) 13.706 4.041 ( -3.316 0.190 5.223) 6.190 4.355 ( 0.745 -2.487 0.203) 2.604 4.463 ( -3.080 -1.497 -6.210) 7.092 4.714 ( -0.274 15.287 18.459) 23.969 5.068 ( 2.350 1.782 6.735) 7.352 5.336 ( -11.135 5.467 8.216) 14.878 5.820 ( 1.470 7.361 -3.639) 8.342 6.292 ( 8.685 -9.509 -17.141) 21.440 6.467 ( -3.665 -3.958 -15.458) 16.372 6.799 ( 1.267 -2.395 2.749) 3.860 7.838 ( -1.474 -2.011 -17.622) 17.797 9.776 ( 5.515 1.673 1.755) 6.024 10.000 ( -9.121 7.301 0.801) 11.710 10.362 ( 8.616 -3.355 14.047) 16.817 10.680 ( -4.562 2.374 13.469) 14.417 11.031 ( -0.129 2.683 5.252) 5.899 11.106 ( -0.398 5.114 5.358) 7.417 11.242 ( 0.302 -10.401 -9.436) 14.046 11.395 ( 0.034 -2.736 0.225) 2.745 11.827 ( -0.722 12.159 15.338) 19.586 12.511 ( 3.496 -2.358 14.938) 15.522 12.718 ( 5.344 -1.741 10.405) 11.826 12.890 ( -7.198 -3.448 17.022) 18.801 13.151 ( 3.094 -9.282 0.011) 9.785 13.378 ( 3.350 3.255 2.001) 5.082 13.610 ( 12.067 0.566 -3.100) 12.471 13.874 ( -1.815 4.883 9.947) 11.229 13.928 ( -10.208 3.691 -2.003) 11.038 14.111 ( -5.576 5.138 4.896) 9.025 14.617 ( 0.829 -6.015 -11.333) 12.857 14.681 ( 2.423 -3.021 -12.294) 12.890 15.759 ( -1.122 5.377 13.725) 14.783 16.427 ( 9.704 -1.801 -3.685) 10.535 16.667 ( -10.036 2.634 -3.237) 10.869 17.038 ( -1.812 0.534 -13.548) 13.679 ======================= Grid point 146 (38/47) ======================= q-point: ( 0.60 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.396 ( 11.258 8.458 6.010) 15.310 2.607 ( 2.186 -7.811 15.593) 17.577 2.847 ( -1.966 8.739 16.836) 19.071 2.942 ( 4.706 -1.120 6.294) 7.938 3.040 ( 13.553 -7.816 2.885) 15.909 3.604 ( -4.129 0.079 -2.493) 4.824 3.709 ( 0.025 -5.252 -4.114) 6.672 4.066 ( -3.754 -0.641 -2.939) 4.810 4.326 ( -2.399 1.786 -4.686) 5.559 4.393 ( -3.235 -2.858 -7.162) 8.362 5.028 ( 3.843 3.736 11.737) 12.903 5.160 ( 1.843 4.568 8.080) 9.464 5.643 ( -15.007 3.525 11.916) 19.484 5.775 ( 10.462 -5.013 -10.434) 15.603 5.938 ( 3.095 1.465 -6.799) 7.613 6.328 ( -7.141 -1.313 -13.365) 15.210 6.809 ( 4.742 -1.370 6.233) 7.951 7.700 ( -7.545 1.249 -13.151) 15.213 9.758 ( 5.474 2.437 1.844) 6.269 10.156 ( -5.294 -2.022 4.729) 7.381 10.412 ( 7.318 3.367 10.649) 13.352 10.869 ( -3.838 1.372 6.774) 7.906 10.993 ( 2.167 -9.118 -10.006) 13.709 11.094 ( 1.915 1.413 2.212) 3.249 11.202 ( 0.223 1.436 3.627) 3.908 11.333 ( 1.553 1.053 -4.635) 5.001 12.118 ( -0.087 3.569 15.164) 15.578 12.542 ( 9.543 -4.257 10.251) 14.638 12.731 ( 1.022 0.836 0.782) 1.535 12.959 ( 2.560 -8.054 -2.937) 8.947 13.048 ( 4.179 -4.275 7.068) 9.258 13.419 ( 5.276 2.028 7.966) 9.768 13.508 ( 5.968 1.933 4.786) 7.891 14.006 ( 2.403 0.485 6.728) 7.161 14.061 ( -10.359 3.293 -5.449) 12.159 14.279 ( -4.981 2.226 0.520) 5.480 14.454 ( -2.599 -1.093 -6.302) 6.904 14.486 ( 1.396 -1.815 -10.165) 10.420 15.958 ( 3.199 1.762 11.273) 11.850 16.273 ( 6.175 -1.856 1.473) 6.614 16.763 ( -5.850 1.481 -4.035) 7.259 16.937 ( -8.339 2.307 -13.567) 16.092 ======================= Grid point 147 (39/47) ======================= q-point: (-0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.356 ( 15.757 3.671 1.011) 16.210 2.594 ( 7.524 -12.929 12.102) 19.241 2.767 ( 15.147 -11.539 -1.263) 19.083 2.893 ( 9.192 0.773 3.148) 9.747 3.109 ( -0.204 2.399 10.803) 11.068 3.603 ( -1.456 -3.255 -2.426) 4.313 3.668 ( -3.961 5.887 -4.300) 8.297 4.066 ( -2.309 -1.701 -2.762) 3.981 4.330 ( -0.232 -0.036 -3.764) 3.772 4.374 ( -6.567 5.689 -3.596) 9.403 5.015 ( 12.548 -7.514 7.495) 16.434 5.153 ( 8.234 -7.262 -0.362) 10.985 5.400 ( 7.701 -2.633 -12.415) 14.845 5.949 ( -3.556 -2.160 7.876) 8.908 6.066 ( -14.027 9.925 5.682) 18.098 6.347 ( -13.270 6.489 -7.398) 16.521 6.773 ( 6.390 -0.890 1.953) 6.740 7.760 ( -13.352 5.099 -4.489) 14.981 9.749 ( 5.340 3.385 1.466) 6.491 10.177 ( -1.179 -9.933 5.337) 11.338 10.434 ( 8.458 -4.025 6.962) 11.671 10.722 ( 9.385 -3.273 -11.439) 15.154 11.019 ( -6.309 6.158 2.106) 9.064 11.089 ( 2.462 -0.224 0.192) 2.480 11.204 ( 3.223 -3.239 1.930) 4.960 11.312 ( 1.769 4.373 -2.302) 5.249 12.132 ( 5.315 -14.091 3.865) 15.548 12.477 ( 15.051 -0.073 6.532) 16.407 12.747 ( 1.857 -2.546 2.139) 3.809 12.881 ( 13.525 -3.093 -4.773) 14.672 12.903 ( -0.973 7.908 -0.737) 8.001 13.482 ( 3.780 -3.143 6.486) 8.139 13.609 ( -1.469 1.253 13.604) 13.740 13.979 ( 7.185 -4.146 2.018) 8.537 14.008 ( -2.420 -3.761 -12.640) 13.408 14.192 ( 4.482 -2.219 -7.586) 9.086 14.484 ( -8.189 5.439 -0.479) 9.842 14.591 ( -10.470 5.202 2.019) 11.864 15.883 ( 11.391 -5.486 0.228) 12.645 16.378 ( -2.871 2.401 13.379) 13.893 16.697 ( -2.148 -0.076 -12.570) 12.752 17.014 ( -12.214 3.408 -3.679) 13.203 ======================= Grid point 148 (40/47) ======================= q-point: (-0.20 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.131 ( 21.477 -5.868 0.000) 22.265 2.381 ( 16.511 -17.141 -0.000) 23.799 2.520 ( 9.561 -1.711 0.000) 9.713 2.811 ( 6.965 -1.910 0.000) 7.222 3.133 ( 4.621 -3.130 0.000) 5.581 3.585 ( -2.706 0.283 -0.000) 2.720 3.806 ( -5.303 11.489 0.000) 12.654 3.958 ( 11.803 -8.209 0.000) 14.377 4.305 ( 2.585 1.679 0.000) 3.082 4.473 ( -3.226 2.554 -0.000) 4.114 4.721 ( 14.178 -14.952 -0.000) 20.606 5.027 ( 2.971 0.247 0.000) 2.981 5.270 ( 3.411 -4.794 -0.000) 5.884 5.933 ( 0.447 -6.663 -0.000) 6.678 6.414 ( -15.489 11.726 -0.000) 19.427 6.554 ( -15.132 6.256 -0.000) 16.374 6.751 ( 0.312 4.254 0.000) 4.265 7.966 ( -14.575 6.170 -0.000) 15.827 9.744 ( 4.827 4.108 0.000) 6.338 10.083 ( -1.511 -13.803 -0.000) 13.885 10.321 ( 8.570 -6.431 0.000) 10.715 10.470 ( 16.973 0.389 0.000) 16.977 11.002 ( 6.722 -4.133 0.000) 7.891 11.108 ( 5.806 -5.868 -0.000) 8.255 11.240 ( -10.213 10.231 0.000) 14.456 11.288 ( 8.212 1.474 0.000) 8.343 11.907 ( 3.392 -16.599 -0.000) 16.942 12.328 ( 18.007 1.422 0.000) 18.063 12.627 ( 14.360 -3.131 0.000) 14.697 12.679 ( 8.919 -3.687 0.000) 9.652 13.064 ( -0.911 9.050 0.000) 9.095 13.413 ( 3.399 -4.141 -0.000) 5.358 13.738 ( 0.107 -2.182 -0.000) 2.185 13.825 ( 9.078 -3.980 0.000) 9.912 13.897 ( -3.230 -3.203 -0.000) 4.549 14.072 ( 3.293 -2.643 0.000) 4.222 14.661 ( -9.126 7.210 -0.000) 11.631 14.775 ( -9.596 4.755 -0.000) 10.710 15.689 ( 9.927 -6.574 0.000) 11.907 16.581 ( -3.024 -0.689 -0.000) 3.101 16.590 ( -3.859 2.314 -0.000) 4.500 17.149 ( -9.499 1.897 -0.000) 9.686 ======================= Grid point 155 (41/47) ======================= q-point: ( 0.50 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.405 ( -0.000 8.829 11.538) 14.528 2.407 ( -0.000 8.972 13.742) 16.412 2.749 ( -0.000 -0.984 5.217) 5.309 2.840 ( -0.000 7.068 3.429) 7.856 3.387 ( -0.000 -7.848 14.898) 16.839 3.711 ( -0.000 -6.612 8.280) 10.597 3.966 ( 0.000 -13.634 -7.904) 15.759 4.105 ( 0.000 -8.017 -0.399) 8.027 4.366 ( 0.000 1.122 -7.408) 7.492 4.377 ( 0.000 -2.494 -5.055) 5.637 4.765 ( -0.000 15.108 24.354) 28.659 5.202 ( -0.000 0.067 11.292) 11.293 5.292 ( -0.000 5.930 10.951) 12.453 5.662 ( -0.000 8.878 -8.584) 12.349 6.258 ( 0.000 -6.374 -15.807) 17.044 6.293 ( 0.000 -3.355 -16.364) 16.705 6.880 ( -0.000 -0.443 7.612) 7.625 7.625 ( 0.000 -0.337 -20.637) 20.639 9.815 ( -0.000 3.576 0.612) 3.628 9.832 ( -0.000 6.697 -0.237) 6.701 10.649 ( -0.000 -8.101 14.120) 16.279 10.786 ( -0.000 3.418 13.366) 13.796 11.048 ( -0.000 2.038 3.601) 4.138 11.095 ( -0.000 3.617 3.488) 5.025 11.254 ( 0.000 -10.009 -9.434) 13.754 11.380 ( 0.000 -0.212 -7.028) 7.032 11.956 ( -0.000 6.266 26.500) 27.231 12.721 ( -0.000 -2.701 14.729) 14.975 12.859 ( 0.000 -6.480 -4.206) 7.725 13.127 ( -0.000 -5.668 22.489) 23.192 13.248 ( 0.000 -8.306 -3.962) 9.202 13.396 ( -0.000 5.368 8.051) 9.677 13.710 ( -0.000 0.978 -0.338) 1.034 13.711 ( 0.000 1.733 -5.325) 5.600 13.948 ( -0.000 4.973 10.005) 11.172 14.076 ( -0.000 5.404 4.914) 7.304 14.540 ( 0.000 -4.248 -13.549) 14.199 14.570 ( 0.000 -1.848 -14.329) 14.447 15.880 ( -0.000 4.216 18.544) 19.017 16.459 ( -0.000 3.013 -2.857) 4.153 16.533 ( 0.000 -0.357 -3.221) 3.241 16.852 ( 0.000 0.580 -16.807) 16.817 ======================= Grid point 156 (42/47) ======================= q-point: ( 0.60 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.491 ( 11.050 8.201 4.784) 14.569 2.766 ( -9.034 8.453 4.566) 13.188 2.803 ( -0.678 3.967 10.568) 11.309 2.981 ( -3.983 7.010 1.355) 8.176 3.360 ( 10.942 -12.448 8.904) 18.814 3.653 ( 2.486 -10.691 2.045) 11.166 3.755 ( 2.320 -9.268 -3.588) 10.205 4.013 ( -5.691 -5.734 -3.639) 8.861 4.269 ( 2.211 -0.964 -5.076) 5.620 4.321 ( -1.553 -0.530 -4.280) 4.584 5.150 ( 2.138 9.466 15.262) 18.087 5.261 ( 5.667 1.309 8.270) 10.110 5.550 ( -11.804 4.648 6.392) 14.206 5.703 ( -4.116 9.682 -3.466) 11.077 5.944 ( 9.891 -8.015 -11.023) 16.840 6.129 ( -5.215 -3.641 -12.945) 14.423 6.978 ( 4.860 -0.634 11.544) 12.542 7.436 ( -6.023 1.795 -16.474) 17.632 9.801 ( 6.812 4.417 0.507) 8.135 10.009 ( -10.850 8.055 0.140) 13.514 10.683 ( 3.941 -8.825 14.010) 17.021 10.967 ( 0.974 4.182 10.388) 11.240 10.988 ( 0.667 -12.817 -11.145) 16.998 11.106 ( 1.159 2.818 0.570) 3.100 11.189 ( -1.419 3.560 1.844) 4.253 11.276 ( 2.589 0.916 -7.421) 7.912 12.284 ( -0.939 1.772 21.160) 21.255 12.689 ( 1.000 -3.675 -11.077) 11.713 12.805 ( 3.781 -5.081 10.005) 11.841 13.030 ( 1.744 -9.730 -7.412) 12.355 13.279 ( 6.580 -4.996 12.965) 15.373 13.552 ( 6.611 0.942 4.304) 7.944 13.585 ( 3.227 4.596 6.793) 8.813 13.827 ( -11.542 2.445 -5.877) 13.181 14.098 ( 0.668 2.941 7.849) 8.408 14.203 ( -4.655 4.180 2.312) 6.670 14.361 ( -0.486 -2.432 -9.616) 9.930 14.393 ( 0.661 -1.536 -11.028) 11.154 16.126 ( 3.246 2.661 16.437) 16.964 16.380 ( 6.312 -0.650 1.133) 6.446 16.613 ( -11.284 3.627 -1.602) 11.960 16.668 ( -1.288 0.912 -18.260) 18.328 ======================= Grid point 157 (43/47) ======================= q-point: (-0.30 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.462 ( 13.027 6.694 0.000) 14.647 2.804 ( 1.647 -1.305 0.000) 2.101 3.023 ( 2.791 3.446 0.000) 4.434 3.025 ( 7.191 -12.787 -0.000) 14.670 3.156 ( 4.057 1.174 0.000) 4.224 3.545 ( 1.003 -0.592 0.000) 1.164 3.636 ( -1.871 -7.392 -0.000) 7.625 4.023 ( -7.189 -3.678 -0.000) 8.075 4.241 ( -1.814 3.161 0.000) 3.644 4.305 ( -0.257 0.317 0.000) 0.409 5.230 ( 9.457 -1.118 0.000) 9.523 5.256 ( 3.113 3.572 0.000) 4.738 5.548 ( 14.722 -14.302 0.000) 20.525 5.810 ( -12.981 11.996 -0.000) 17.675 6.018 ( -14.397 10.081 -0.000) 17.575 6.029 ( -3.102 -5.048 -0.000) 5.925 6.920 ( 10.524 -3.340 0.000) 11.041 7.512 ( -13.528 5.463 -0.000) 14.590 9.779 ( 6.508 4.356 0.000) 7.831 10.197 ( -9.972 0.818 -0.000) 10.006 10.691 ( 4.177 -12.723 -0.000) 13.391 10.705 ( 5.511 -0.828 0.000) 5.573 11.009 ( 5.032 -1.868 0.000) 5.368 11.109 ( 2.004 3.608 0.000) 4.127 11.245 ( -1.016 0.661 -0.000) 1.213 11.250 ( 0.268 4.268 0.000) 4.276 12.359 ( 4.381 -9.830 -0.000) 10.762 12.648 ( -6.543 5.460 -0.000) 8.522 12.705 ( 11.313 -5.704 0.000) 12.670 12.902 ( 1.361 -3.351 -0.000) 3.617 13.103 ( 18.459 -5.297 0.000) 19.204 13.569 ( 2.446 1.257 0.000) 2.750 13.689 ( -0.112 2.536 0.000) 2.538 13.873 ( -7.708 -2.318 -0.000) 8.049 14.148 ( 6.742 -4.328 0.000) 8.012 14.175 ( 1.139 1.121 0.000) 1.598 14.355 ( -4.574 2.130 -0.000) 5.046 14.421 ( -10.256 5.411 -0.000) 11.596 16.079 ( 12.676 -3.776 0.000) 13.226 16.493 ( -0.796 1.054 0.000) 1.321 16.508 ( -2.872 1.418 -0.000) 3.203 16.796 ( -13.646 4.955 -0.000) 14.518 ======================= Grid point 166 (44/47) ======================= q-point: (-0.40 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.551 ( 0.000 8.728 -0.223) 8.731 2.551 ( 0.000 8.728 0.223) 8.731 2.845 ( 0.000 5.062 -2.586) 5.684 2.845 ( 0.000 5.062 2.586) 5.684 3.714 ( 0.000 -12.454 -12.516) 17.656 3.714 ( 0.000 -12.454 12.516) 17.656 3.967 ( 0.000 -8.765 -9.679) 13.057 3.967 ( 0.000 -8.765 9.679) 13.057 4.273 ( 0.000 0.554 -0.663) 0.865 4.273 ( 0.000 0.554 0.663) 0.865 5.243 ( 0.000 5.717 -13.985) 15.108 5.243 ( -0.000 5.717 13.985) 15.108 5.499 ( 0.000 6.962 -4.225) 8.144 5.499 ( 0.000 6.962 4.225) 8.144 6.041 ( 0.000 -4.970 -0.727) 5.023 6.041 ( 0.000 -4.970 0.727) 5.023 7.179 ( 0.000 0.920 -17.801) 17.825 7.179 ( -0.000 0.920 17.801) 17.825 9.825 ( 0.000 5.414 -0.060) 5.414 9.825 ( 0.000 5.414 0.060) 5.414 10.921 ( 0.000 -1.452 -7.188) 7.333 10.921 ( -0.000 -1.452 7.188) 7.333 11.085 ( 0.000 -4.509 -0.390) 4.526 11.085 ( 0.000 -4.509 0.390) 4.526 11.200 ( 0.000 1.389 -6.659) 6.802 11.200 ( -0.000 1.389 6.659) 6.802 12.522 ( 0.000 -0.571 -22.239) 22.246 12.522 ( -0.000 -0.571 22.239) 22.246 13.026 ( 0.000 -6.957 -12.363) 14.186 13.026 ( -0.000 -6.957 12.363) 14.186 13.537 ( 0.000 -3.690 -11.976) 12.532 13.537 ( -0.000 -3.690 11.976) 12.532 13.657 ( 0.000 3.005 -6.744) 7.383 13.657 ( 0.000 3.005 6.744) 7.383 14.117 ( 0.000 5.644 -3.025) 6.403 14.117 ( -0.000 5.644 3.025) 6.403 14.334 ( 0.000 -2.494 -0.960) 2.673 14.334 ( 0.000 -2.494 0.960) 2.673 16.314 ( 0.000 3.548 -15.851) 16.243 16.314 ( -0.000 3.548 15.851) 16.243 16.525 ( 0.000 -0.053 -5.259) 5.260 16.525 ( -0.000 -0.053 5.259) 5.260 ======================= Grid point 262 (45/47) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.611 ( 0.000 -0.130 20.270) 20.271 2.647 ( 0.000 11.155 7.768) 13.593 2.724 ( 0.000 7.035 6.725) 9.733 3.006 ( 0.000 5.445 7.742) 9.465 3.232 ( -0.000 -4.747 5.731) 7.441 3.556 ( 0.000 -4.322 -1.489) 4.571 3.695 ( 0.000 -9.688 -3.292) 10.232 3.994 ( 0.000 -1.703 -5.877) 6.119 4.324 ( 0.000 -1.692 -1.840) 2.500 4.329 ( 0.000 -3.759 -6.795) 7.766 5.122 ( 0.000 15.401 17.553) 23.352 5.210 ( 0.000 0.699 11.228) 11.250 5.381 ( 0.000 1.588 8.534) 8.680 5.872 ( 0.000 8.778 -5.747) 10.493 6.065 ( 0.000 -10.401 -14.658) 17.973 6.192 ( 0.000 -5.747 -16.403) 17.381 6.877 ( 0.000 0.584 10.669) 10.685 7.599 ( 0.000 -2.348 -17.795) 17.949 9.864 ( -0.000 -1.071 5.327) 5.433 10.038 ( -0.000 10.724 -2.542) 11.021 10.518 ( 0.000 0.349 9.209) 9.216 10.825 ( 0.000 -3.605 12.474) 12.985 11.013 ( 0.000 -5.923 -8.204) 10.119 11.120 ( 0.000 2.528 4.126) 4.839 11.201 ( -0.000 4.024 2.195) 4.583 11.345 ( -0.000 -3.248 -3.569) 4.826 12.125 ( 0.000 9.251 15.478) 18.032 12.665 ( 0.000 -1.322 11.365) 11.442 12.751 ( 0.000 -3.233 -4.987) 5.943 12.982 ( 0.000 -10.902 -3.895) 11.577 13.049 ( 0.000 -0.509 22.076) 22.082 13.544 ( 0.000 4.528 7.738) 8.966 13.725 ( 0.000 -0.293 -0.049) 0.297 13.779 ( -0.000 4.273 -7.655) 8.767 14.050 ( 0.000 4.313 9.435) 10.374 14.168 ( -0.000 2.276 3.718) 4.359 14.433 ( -0.000 -4.621 -10.420) 11.399 14.516 ( -0.000 -3.094 -12.902) 13.268 15.986 ( -0.000 4.678 16.650) 17.295 16.512 ( -0.000 1.165 -2.925) 3.148 16.518 ( -0.000 -0.998 -2.142) 2.363 16.857 ( 0.000 -0.717 -16.267) 16.283 ======================= Grid point 263 (46/47) ======================= q-point: (-0.30 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.697 ( 7.103 -0.000 7.103) 10.045 2.714 ( 8.841 0.000 8.841) 12.503 2.966 ( 0.600 -0.000 0.600) 0.849 3.066 ( 3.395 0.000 3.395) 4.801 3.192 ( 7.425 0.000 7.425) 10.501 3.496 ( -6.029 -0.000 -6.029) 8.526 3.632 ( 1.261 0.000 1.261) 1.784 3.938 ( -7.195 -0.000 -7.195) 10.175 4.259 ( -1.606 0.000 -1.606) 2.271 4.306 ( -2.231 -0.000 -2.231) 3.155 5.258 ( 10.181 0.000 10.181) 14.398 5.310 ( 5.029 -0.000 5.029) 7.113 5.635 ( -1.201 -0.000 -1.201) 1.699 5.736 ( 0.981 0.000 0.981) 1.388 5.909 ( -2.824 0.000 -2.824) 3.994 6.055 ( -12.267 0.000 -12.267) 17.348 6.970 ( 9.205 0.000 9.205) 13.018 7.459 ( -11.555 0.000 -11.555) 16.342 9.881 ( 5.215 0.000 5.215) 7.374 10.107 ( -3.710 -0.000 -3.710) 5.247 10.594 ( 5.247 -0.000 5.247) 7.420 10.774 ( -4.237 0.000 -4.237) 5.992 11.023 ( 6.495 0.000 6.495) 9.186 11.161 ( 2.473 0.000 2.473) 3.498 11.232 ( -0.221 0.000 -0.221) 0.312 11.288 ( -3.392 0.000 -3.392) 4.797 12.307 ( 8.061 -0.000 8.062) 11.401 12.638 ( -2.700 0.000 -2.700) 3.819 12.739 ( 3.452 0.000 3.452) 4.881 12.892 ( -1.671 -0.000 -1.671) 2.363 13.228 ( 11.874 0.000 11.874) 16.792 13.564 ( 5.007 0.000 5.007) 7.082 13.657 ( 5.122 0.000 5.122) 7.243 13.847 ( -10.645 0.000 -10.645) 15.054 14.134 ( 5.239 -0.000 5.239) 7.409 14.237 ( -1.604 0.000 -1.604) 2.268 14.357 ( -4.505 -0.000 -4.505) 6.371 14.358 ( -5.480 0.000 -5.480) 7.750 16.162 ( 9.984 0.000 9.984) 14.119 16.370 ( 5.277 -0.000 5.277) 7.463 16.648 ( -5.835 -0.000 -5.835) 8.252 16.690 ( -11.895 0.000 -11.894) 16.821 ======================= Grid point 274 (47/47) ======================= q-point: (-0.30 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.763 ( 0.000 7.398 -1.402) 7.530 2.763 ( 0.000 7.398 1.402) 7.530 2.983 ( 0.000 6.286 -10.612) 12.335 2.983 ( -0.000 6.286 10.612) 12.335 3.418 ( 0.000 -11.300 -8.879) 14.371 3.418 ( 0.000 -11.300 8.879) 14.371 3.789 ( 0.000 -5.338 -9.390) 10.802 3.789 ( 0.000 -5.338 9.390) 10.802 4.266 ( 0.000 -0.553 -1.112) 1.242 4.266 ( 0.000 -0.553 1.112) 1.242 5.365 ( 0.000 3.764 -1.896) 4.214 5.365 ( 0.000 3.764 1.896) 4.214 5.658 ( 0.000 6.015 -13.406) 14.693 5.658 ( -0.000 6.015 13.406) 14.693 5.906 ( 0.000 -5.831 -4.616) 7.437 5.906 ( 0.000 -5.831 4.616) 7.437 7.198 ( 0.000 0.548 -16.497) 16.507 7.198 ( 0.000 0.548 16.497) 16.507 9.968 ( 0.000 5.459 -2.893) 6.178 9.968 ( 0.000 5.459 2.893) 6.178 10.737 ( 0.000 -8.291 -10.184) 13.132 10.737 ( -0.000 -8.291 10.184) 13.132 11.143 ( 0.000 4.776 -7.376) 8.787 11.143 ( -0.000 4.776 7.376) 8.787 11.218 ( 0.000 -0.419 -1.611) 1.665 11.218 ( 0.000 -0.419 1.611) 1.665 12.498 ( 0.000 -0.900 -15.548) 15.574 12.498 ( -0.000 -0.900 15.548) 15.574 12.864 ( 0.000 -5.339 -6.825) 8.666 12.864 ( 0.000 -5.339 6.825) 8.666 13.505 ( 0.000 0.140 -15.953) 15.954 13.505 ( 0.000 0.140 15.953) 15.954 13.708 ( 0.000 1.187 -3.155) 3.371 13.708 ( 0.000 1.187 3.155) 3.371 14.219 ( 0.000 3.050 -2.899) 4.208 14.219 ( 0.000 3.050 2.899) 4.208 14.278 ( 0.000 -2.129 -3.130) 3.785 14.278 ( 0.000 -2.129 3.130) 3.785 16.387 ( 0.000 2.100 -14.697) 14.846 16.387 ( 0.000 2.100 14.697) 14.846 16.523 ( 0.000 -0.077 -5.124) 5.125 16.523 ( 0.000 -0.077 5.124) 5.125 =================== 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 3/42000 10.0 5548.602 5548.602 5548.602 0.000 0.000 -0.000 3/42000 20.0 1579.187 1579.187 1579.187 0.000 0.000 -0.000 3/42000 30.0 719.818 719.818 719.818 0.000 0.000 -0.000 3/42000 40.0 403.565 403.565 403.565 0.000 0.000 -0.000 3/42000 50.0 261.784 261.784 261.784 0.000 0.000 -0.000 3/42000 60.0 187.090 187.090 187.090 0.000 0.000 -0.000 3/42000 70.0 142.283 142.283 142.283 0.000 0.000 -0.000 3/42000 80.0 112.740 112.740 112.740 0.000 0.000 -0.000 3/42000 90.0 91.973 91.973 91.973 0.000 0.000 -0.000 3/42000 100.0 76.738 76.738 76.738 0.000 0.000 -0.000 3/42000 110.0 65.219 65.219 65.219 0.000 0.000 -0.000 3/42000 120.0 56.308 56.308 56.308 0.000 0.000 -0.000 3/42000 130.0 49.283 49.283 49.283 0.000 0.000 -0.000 3/42000 140.0 43.654 43.654 43.654 0.000 0.000 -0.000 3/42000 150.0 39.076 39.076 39.076 0.000 0.000 -0.000 3/42000 160.0 35.303 35.303 35.303 0.000 0.000 -0.000 3/42000 170.0 32.154 32.154 32.154 0.000 0.000 -0.000 3/42000 180.0 29.498 29.498 29.498 0.000 0.000 -0.000 3/42000 190.0 27.233 27.233 27.233 0.000 0.000 -0.000 3/42000 200.0 25.284 25.284 25.284 0.000 0.000 -0.000 3/42000 210.0 23.592 23.592 23.592 0.000 0.000 -0.000 3/42000 220.0 22.111 22.111 22.111 0.000 0.000 -0.000 3/42000 230.0 20.805 20.805 20.805 0.000 0.000 -0.000 3/42000 240.0 19.646 19.646 19.646 0.000 0.000 -0.000 3/42000 250.0 18.612 18.612 18.612 0.000 0.000 -0.000 3/42000 260.0 17.682 17.682 17.682 0.000 0.000 -0.000 3/42000 270.0 16.844 16.844 16.844 0.000 0.000 -0.000 3/42000 280.0 16.083 16.083 16.083 0.000 0.000 -0.000 3/42000 290.0 15.389 15.389 15.389 0.000 0.000 -0.000 3/42000 300.0 14.755 14.755 14.755 0.000 0.000 -0.000 3/42000 310.0 14.173 14.173 14.173 0.000 0.000 -0.000 3/42000 320.0 13.637 13.637 13.637 0.000 0.000 -0.000 3/42000 330.0 13.141 13.141 13.141 0.000 0.000 -0.000 3/42000 340.0 12.681 12.681 12.681 0.000 0.000 -0.000 3/42000 350.0 12.253 12.253 12.253 0.000 0.000 -0.000 3/42000 360.0 11.854 11.854 11.854 0.000 0.000 -0.000 3/42000 370.0 11.482 11.482 11.482 0.000 0.000 -0.000 3/42000 380.0 11.132 11.132 11.132 0.000 0.000 -0.000 3/42000 390.0 10.805 10.805 10.805 0.000 0.000 -0.000 3/42000 400.0 10.496 10.496 10.496 0.000 0.000 -0.000 3/42000 410.0 10.206 10.206 10.206 0.000 0.000 -0.000 3/42000 420.0 9.931 9.931 9.931 0.000 0.000 -0.000 3/42000 430.0 9.672 9.672 9.672 0.000 0.000 -0.000 3/42000 440.0 9.426 9.426 9.426 0.000 0.000 -0.000 3/42000 450.0 9.193 9.193 9.193 0.000 0.000 -0.000 3/42000 460.0 8.972 8.972 8.972 0.000 0.000 -0.000 3/42000 470.0 8.761 8.761 8.761 0.000 0.000 -0.000 3/42000 480.0 8.560 8.560 8.560 0.000 0.000 -0.000 3/42000 490.0 8.369 8.369 8.369 0.000 0.000 -0.000 3/42000 500.0 8.186 8.186 8.186 0.000 0.000 -0.000 3/42000 510.0 8.011 8.011 8.011 0.000 0.000 -0.000 3/42000 520.0 7.844 7.844 7.844 0.000 0.000 -0.000 3/42000 530.0 7.684 7.684 7.684 0.000 0.000 -0.000 3/42000 540.0 7.530 7.530 7.530 0.000 0.000 -0.000 3/42000 550.0 7.383 7.383 7.383 0.000 0.000 -0.000 3/42000 560.0 7.241 7.241 7.241 0.000 0.000 -0.000 3/42000 570.0 7.105 7.105 7.105 0.000 0.000 -0.000 3/42000 580.0 6.974 6.974 6.974 0.000 0.000 -0.000 3/42000 590.0 6.848 6.848 6.848 0.000 0.000 -0.000 3/42000 600.0 6.727 6.727 6.727 0.000 0.000 -0.000 3/42000 610.0 6.609 6.609 6.609 0.000 0.000 -0.000 3/42000 620.0 6.496 6.496 6.496 0.000 0.000 -0.000 3/42000 630.0 6.387 6.387 6.387 0.000 0.000 -0.000 3/42000 640.0 6.282 6.282 6.282 0.000 0.000 -0.000 3/42000 650.0 6.180 6.180 6.180 0.000 0.000 -0.000 3/42000 660.0 6.081 6.081 6.081 0.000 0.000 -0.000 3/42000 670.0 5.986 5.986 5.986 0.000 0.000 -0.000 3/42000 680.0 5.893 5.893 5.893 0.000 0.000 -0.000 3/42000 690.0 5.804 5.804 5.804 0.000 0.000 -0.000 3/42000 700.0 5.717 5.717 5.717 0.000 0.000 -0.000 3/42000 710.0 5.633 5.633 5.633 0.000 0.000 -0.000 3/42000 720.0 5.551 5.551 5.551 0.000 0.000 -0.000 3/42000 730.0 5.472 5.472 5.472 0.000 0.000 -0.000 3/42000 740.0 5.395 5.395 5.395 0.000 0.000 -0.000 3/42000 750.0 5.320 5.320 5.320 0.000 0.000 -0.000 3/42000 760.0 5.247 5.247 5.247 0.000 0.000 -0.000 3/42000 770.0 5.176 5.176 5.176 0.000 0.000 -0.000 3/42000 780.0 5.107 5.107 5.107 0.000 0.000 -0.000 3/42000 790.0 5.040 5.040 5.040 0.000 0.000 -0.000 3/42000 800.0 4.975 4.975 4.975 0.000 0.000 -0.000 3/42000 810.0 4.912 4.912 4.912 0.000 0.000 -0.000 3/42000 820.0 4.850 4.850 4.850 0.000 0.000 -0.000 3/42000 830.0 4.789 4.789 4.789 0.000 0.000 -0.000 3/42000 840.0 4.730 4.730 4.730 0.000 0.000 -0.000 3/42000 850.0 4.673 4.673 4.673 0.000 0.000 -0.000 3/42000 860.0 4.617 4.617 4.617 0.000 0.000 -0.000 3/42000 870.0 4.562 4.562 4.562 0.000 0.000 -0.000 3/42000 880.0 4.509 4.509 4.509 0.000 0.000 -0.000 3/42000 890.0 4.457 4.457 4.457 0.000 0.000 -0.000 3/42000 900.0 4.406 4.406 4.406 0.000 0.000 -0.000 3/42000 910.0 4.356 4.356 4.356 0.000 0.000 -0.000 3/42000 920.0 4.308 4.308 4.308 0.000 0.000 -0.000 3/42000 930.0 4.260 4.260 4.260 0.000 0.000 -0.000 3/42000 940.0 4.214 4.214 4.214 0.000 0.000 -0.000 3/42000 950.0 4.168 4.168 4.168 0.000 0.000 -0.000 3/42000 960.0 4.124 4.124 4.124 0.000 0.000 -0.000 3/42000 970.0 4.080 4.080 4.080 0.000 0.000 -0.000 3/42000 980.0 4.038 4.038 4.038 0.000 0.000 -0.000 3/42000 990.0 3.996 3.996 3.996 0.000 0.000 -0.000 3/42000 1000.0 3.955 3.955 3.955 0.000 0.000 -0.000 3/42000 Thermal conductivity related properties were written into "kappa-m101010.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:55:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|