----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:49:18]------------------------- 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 4.492466614999999 4.492466614999999 b 4.492466614999999 0.000000000000000 4.492466614999999 c 4.492466614999999 4.492466614999999 0.000000000000000 Atomic positions (fractional): *1 Hf 0.62500000000000 0.62500000000000 0.12500000000000 178.490 2 Hf 0.12500000000000 0.62500000000000 0.62500000000000 178.490 *3 Hf 0.25000000000000 0.25000000000000 0.25000000000000 178.490 4 Hf 0.62500000000000 0.62500000000000 0.62500000000000 178.490 5 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 6 Hf 0.62500000000000 0.12500000000000 0.62500000000000 178.490 *7 N 0.86714051011634 0.86714051011634 0.39857846965099 14.007 8 N 0.86714051011634 0.86714051011634 0.86714051011634 14.007 9 N 0.86714051011634 0.39857846965099 0.86714051011634 14.007 10 N 0.39857846965099 0.86714051011634 0.86714051011634 14.007 11 N 0.85142153034901 0.38285948988366 0.38285948988366 14.007 12 N 0.38285948988366 0.85142153034901 0.38285948988366 14.007 13 N 0.38285948988366 0.38285948988366 0.85142153034901 14.007 14 N 0.38285948988366 0.38285948988366 0.38285948988366 14.007 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.984933229999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.984933229999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.984933229999998 Atomic positions (fractional): *1 Hf 0.87500000000000 0.87500000000000 0.62500000000000 178.490 > 1 2 Hf 0.62500000000000 0.87500000000000 0.87500000000000 178.490 > 2 *3 Hf 0.25000000000000 0.75000000000000 0.75000000000000 178.490 > 3 4 Hf 0.12500000000000 0.12500000000000 0.62500000000000 178.490 > 4 5 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 > 5 6 Hf 0.37500000000000 0.12500000000000 0.87500000000000 178.490 > 6 7 Hf 0.87500000000000 0.37500000000000 0.12500000000000 178.490 > 1 8 Hf 0.62500000000000 0.37500000000000 0.37500000000000 178.490 > 2 9 Hf 0.25000000000000 0.25000000000000 0.25000000000000 178.490 > 3 10 Hf 0.12500000000000 0.62500000000000 0.12500000000000 178.490 > 4 11 Hf 0.00000000000000 0.50000000000000 0.50000000000000 178.490 > 5 12 Hf 0.37500000000000 0.62500000000000 0.37500000000000 178.490 > 6 13 Hf 0.37500000000000 0.87500000000000 0.12500000000000 178.490 > 1 14 Hf 0.12500000000000 0.87500000000000 0.37500000000000 178.490 > 2 15 Hf 0.75000000000000 0.75000000000000 0.25000000000000 178.490 > 3 16 Hf 0.62500000000000 0.12500000000000 0.12500000000000 178.490 > 4 17 Hf 0.50000000000000 0.00000000000000 0.50000000000000 178.490 > 5 18 Hf 0.87500000000000 0.12500000000000 0.37500000000000 178.490 > 6 19 Hf 0.37500000000000 0.37500000000000 0.62500000000000 178.490 > 1 20 Hf 0.12500000000000 0.37500000000000 0.87500000000000 178.490 > 2 21 Hf 0.75000000000000 0.25000000000000 0.75000000000000 178.490 > 3 22 Hf 0.62500000000000 0.62500000000000 0.62500000000000 178.490 > 4 23 Hf 0.50000000000000 0.50000000000000 0.00000000000000 178.490 > 5 24 Hf 0.87500000000000 0.62500000000000 0.87500000000000 178.490 > 6 *25 N 0.13285948988366 0.13285948988366 0.86714051011634 14.007 > 7 26 N 0.36714051011634 0.36714051011634 0.86714051011634 14.007 > 8 27 N 0.13285948988366 0.36714051011634 0.63285948988366 14.007 > 9 28 N 0.36714051011634 0.13285948988366 0.63285948988366 14.007 > 10 29 N 0.88285948988366 0.11714051011634 0.61714051011634 14.007 > 11 30 N 0.11714051011634 0.88285948988366 0.61714051011634 14.007 > 12 31 N 0.61714051011634 0.11714051011634 0.88285948988366 14.007 > 13 32 N 0.38285948988366 0.88285948988366 0.88285948988366 14.007 > 14 33 N 0.13285948988366 0.63285948988366 0.36714051011634 14.007 > 7 34 N 0.36714051011634 0.86714051011634 0.36714051011634 14.007 > 8 35 N 0.13285948988366 0.86714051011634 0.13285948988366 14.007 > 9 36 N 0.36714051011634 0.63285948988366 0.13285948988366 14.007 > 10 37 N 0.88285948988366 0.61714051011634 0.11714051011634 14.007 > 11 38 N 0.11714051011634 0.38285948988366 0.11714051011634 14.007 > 12 39 N 0.61714051011634 0.61714051011634 0.38285948988366 14.007 > 13 40 N 0.38285948988366 0.38285948988366 0.38285948988366 14.007 > 14 41 N 0.63285948988366 0.13285948988366 0.36714051011634 14.007 > 7 42 N 0.86714051011634 0.36714051011634 0.36714051011634 14.007 > 8 43 N 0.63285948988366 0.36714051011634 0.13285948988366 14.007 > 9 44 N 0.86714051011634 0.13285948988366 0.13285948988366 14.007 > 10 45 N 0.38285948988366 0.11714051011634 0.11714051011634 14.007 > 11 46 N 0.61714051011634 0.88285948988366 0.11714051011634 14.007 > 12 47 N 0.11714051011634 0.11714051011634 0.38285948988366 14.007 > 13 48 N 0.88285948988366 0.88285948988366 0.38285948988366 14.007 > 14 49 N 0.63285948988366 0.63285948988366 0.86714051011634 14.007 > 7 50 N 0.86714051011634 0.86714051011634 0.86714051011634 14.007 > 8 51 N 0.63285948988366 0.86714051011634 0.63285948988366 14.007 > 9 52 N 0.86714051011634 0.63285948988366 0.63285948988366 14.007 > 10 53 N 0.38285948988366 0.61714051011634 0.61714051011634 14.007 > 11 54 N 0.61714051011634 0.38285948988366 0.61714051011634 14.007 > 12 55 N 0.11714051011634 0.61714051011634 0.88285948988366 14.007 > 13 56 N 0.88285948988366 0.38285948988366 0.88285948988366 14.007 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.984933229999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.984933229999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.984933229999998 Atomic positions (fractional): *1 Hf 0.87500000000000 0.87500000000000 0.62500000000000 178.490 > 1 2 Hf 0.62500000000000 0.87500000000000 0.87500000000000 178.490 > 2 *3 Hf 0.25000000000000 0.75000000000000 0.75000000000000 178.490 > 3 4 Hf 0.12500000000000 0.12500000000000 0.62500000000000 178.490 > 4 5 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 > 5 6 Hf 0.37500000000000 0.12500000000000 0.87500000000000 178.490 > 6 7 Hf 0.87500000000000 0.37500000000000 0.12500000000000 178.490 > 1 8 Hf 0.62500000000000 0.37500000000000 0.37500000000000 178.490 > 2 9 Hf 0.25000000000000 0.25000000000000 0.25000000000000 178.490 > 3 10 Hf 0.12500000000000 0.62500000000000 0.12500000000000 178.490 > 4 11 Hf 0.00000000000000 0.50000000000000 0.50000000000000 178.490 > 5 12 Hf 0.37500000000000 0.62500000000000 0.37500000000000 178.490 > 6 13 Hf 0.37500000000000 0.87500000000000 0.12500000000000 178.490 > 1 14 Hf 0.12500000000000 0.87500000000000 0.37500000000000 178.490 > 2 15 Hf 0.75000000000000 0.75000000000000 0.25000000000000 178.490 > 3 16 Hf 0.62500000000000 0.12500000000000 0.12500000000000 178.490 > 4 17 Hf 0.50000000000000 0.00000000000000 0.50000000000000 178.490 > 5 18 Hf 0.87500000000000 0.12500000000000 0.37500000000000 178.490 > 6 19 Hf 0.37500000000000 0.37500000000000 0.62500000000000 178.490 > 1 20 Hf 0.12500000000000 0.37500000000000 0.87500000000000 178.490 > 2 21 Hf 0.75000000000000 0.25000000000000 0.75000000000000 178.490 > 3 22 Hf 0.62500000000000 0.62500000000000 0.62500000000000 178.490 > 4 23 Hf 0.50000000000000 0.50000000000000 0.00000000000000 178.490 > 5 24 Hf 0.87500000000000 0.62500000000000 0.87500000000000 178.490 > 6 *25 N 0.13285948988366 0.13285948988366 0.86714051011634 14.007 > 7 26 N 0.36714051011634 0.36714051011634 0.86714051011634 14.007 > 8 27 N 0.13285948988366 0.36714051011634 0.63285948988366 14.007 > 9 28 N 0.36714051011634 0.13285948988366 0.63285948988366 14.007 > 10 29 N 0.88285948988366 0.11714051011634 0.61714051011634 14.007 > 11 30 N 0.11714051011634 0.88285948988366 0.61714051011634 14.007 > 12 31 N 0.61714051011634 0.11714051011634 0.88285948988366 14.007 > 13 32 N 0.38285948988366 0.88285948988366 0.88285948988366 14.007 > 14 33 N 0.13285948988366 0.63285948988366 0.36714051011634 14.007 > 7 34 N 0.36714051011634 0.86714051011634 0.36714051011634 14.007 > 8 35 N 0.13285948988366 0.86714051011634 0.13285948988366 14.007 > 9 36 N 0.36714051011634 0.63285948988366 0.13285948988366 14.007 > 10 37 N 0.88285948988366 0.61714051011634 0.11714051011634 14.007 > 11 38 N 0.11714051011634 0.38285948988366 0.11714051011634 14.007 > 12 39 N 0.61714051011634 0.61714051011634 0.38285948988366 14.007 > 13 40 N 0.38285948988366 0.38285948988366 0.38285948988366 14.007 > 14 41 N 0.63285948988366 0.13285948988366 0.36714051011634 14.007 > 7 42 N 0.86714051011634 0.36714051011634 0.36714051011634 14.007 > 8 43 N 0.63285948988366 0.36714051011634 0.13285948988366 14.007 > 9 44 N 0.86714051011634 0.13285948988366 0.13285948988366 14.007 > 10 45 N 0.38285948988366 0.11714051011634 0.11714051011634 14.007 > 11 46 N 0.61714051011634 0.88285948988366 0.11714051011634 14.007 > 12 47 N 0.11714051011634 0.11714051011634 0.38285948988366 14.007 > 13 48 N 0.88285948988366 0.88285948988366 0.38285948988366 14.007 > 14 49 N 0.63285948988366 0.63285948988366 0.86714051011634 14.007 > 7 50 N 0.86714051011634 0.86714051011634 0.86714051011634 14.007 > 8 51 N 0.63285948988366 0.86714051011634 0.63285948988366 14.007 > 9 52 N 0.86714051011634 0.63285948988366 0.63285948988366 14.007 > 10 53 N 0.38285948988366 0.61714051011634 0.61714051011634 14.007 > 11 54 N 0.61714051011634 0.38285948988366 0.61714051011634 14.007 > 12 55 N 0.11714051011634 0.61714051011634 0.88285948988366 14.007 > 13 56 N 0.88285948988366 0.38285948988366 0.88285948988366 14.007 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.4078836 0.0000000 0.0000000 0.0000000 9.4078836 0.0000000 0.0000000 0.0000000 9.4078836 -------------------------- Born effective charges -------------------------- 1 Hf 5.9518947 0.7465538 -0.7465538 0.7465538 5.9518947 -0.7465538 -0.7465538 -0.7465538 5.9518947 2 Hf 5.9518947 -0.7465538 -0.7465538 -0.7465538 5.9518947 0.7465538 -0.7465538 0.7465538 5.9518947 3 Hf 4.8055857 0.0000000 0.0000000 0.0000000 4.8055857 0.0000000 0.0000000 0.0000000 4.8055857 4 Hf 5.9518947 0.7465538 0.7465538 0.7465538 5.9518947 0.7465538 0.7465538 0.7465538 5.9518947 5 Hf 4.8055857 0.0000000 0.0000000 0.0000000 4.8055857 0.0000000 0.0000000 0.0000000 4.8055857 6 Hf 5.9518947 -0.7465538 0.7465538 -0.7465538 5.9518947 -0.7465538 0.7465538 -0.7465538 5.9518947 7 N -4.1773438 -0.2609383 0.2609383 -0.2609383 -4.1773438 0.2609383 0.2609383 0.2609383 -4.1773438 8 N -4.1773438 -0.2609383 -0.2609383 -0.2609383 -4.1773438 -0.2609383 -0.2609383 -0.2609383 -4.1773438 9 N -4.1773438 0.2609383 -0.2609383 0.2609383 -4.1773438 0.2609383 -0.2609383 0.2609383 -4.1773438 10 N -4.1773438 0.2609383 0.2609383 0.2609383 -4.1773438 -0.2609383 0.2609383 -0.2609383 -4.1773438 11 N -4.1773438 0.2609383 0.2609383 0.2609383 -4.1773438 -0.2609383 0.2609383 -0.2609383 -4.1773438 12 N -4.1773438 0.2609383 -0.2609383 0.2609383 -4.1773438 0.2609383 -0.2609383 0.2609383 -4.1773438 13 N -4.1773438 -0.2609383 0.2609383 -0.2609383 -4.1773438 0.2609383 0.2609383 0.2609383 -4.1773438 14 N -4.1773438 -0.2609383 -0.2609383 -0.2609383 -4.1773438 -0.2609383 -0.2609383 -0.2609383 -4.1773438 ---------------------------------------------------------------------------- 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: 4857/4857 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): 0.019 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 168/168 Permutation basis: 4857/4857 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 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 23:49:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:49:21]------------------------- 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 4.492466614999999 4.492466614999999 b 4.492466614999999 0.000000000000000 4.492466614999999 c 4.492466614999999 4.492466614999999 0.000000000000000 Atomic positions (fractional): 1 Hf 0.62500000000000 0.62500000000000 0.12500000000000 178.490 2 Hf 0.12500000000000 0.62500000000000 0.62500000000000 178.490 3 Hf 0.25000000000000 0.25000000000000 0.25000000000000 178.490 4 Hf 0.62500000000000 0.62500000000000 0.62500000000000 178.490 5 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 6 Hf 0.62500000000000 0.12500000000000 0.62500000000000 178.490 7 N 0.86714051011634 0.86714051011634 0.39857846965099 14.007 8 N 0.86714051011634 0.86714051011634 0.86714051011634 14.007 9 N 0.86714051011634 0.39857846965099 0.86714051011634 14.007 10 N 0.39857846965099 0.86714051011634 0.86714051011634 14.007 11 N 0.85142153034901 0.38285948988366 0.38285948988366 14.007 12 N 0.38285948988366 0.85142153034901 0.38285948988366 14.007 13 N 0.38285948988366 0.38285948988366 0.85142153034901 14.007 14 N 0.38285948988366 0.38285948988366 0.38285948988366 14.007 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.984933229999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.984933229999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.984933229999998 Atomic positions (fractional): 1 Hf 0.87500000000000 0.87500000000000 0.62500000000000 178.490 > 1 2 Hf 0.62500000000000 0.87500000000000 0.87500000000000 178.490 > 2 3 Hf 0.25000000000000 0.75000000000000 0.75000000000000 178.490 > 3 4 Hf 0.12500000000000 0.12500000000000 0.62500000000000 178.490 > 4 5 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 > 5 6 Hf 0.37500000000000 0.12500000000000 0.87500000000000 178.490 > 6 7 Hf 0.87500000000000 0.37500000000000 0.12500000000000 178.490 > 1 8 Hf 0.62500000000000 0.37500000000000 0.37500000000000 178.490 > 2 9 Hf 0.25000000000000 0.25000000000000 0.25000000000000 178.490 > 3 10 Hf 0.12500000000000 0.62500000000000 0.12500000000000 178.490 > 4 11 Hf 0.00000000000000 0.50000000000000 0.50000000000000 178.490 > 5 12 Hf 0.37500000000000 0.62500000000000 0.37500000000000 178.490 > 6 13 Hf 0.37500000000000 0.87500000000000 0.12500000000000 178.490 > 1 14 Hf 0.12500000000000 0.87500000000000 0.37500000000000 178.490 > 2 15 Hf 0.75000000000000 0.75000000000000 0.25000000000000 178.490 > 3 16 Hf 0.62500000000000 0.12500000000000 0.12500000000000 178.490 > 4 17 Hf 0.50000000000000 0.00000000000000 0.50000000000000 178.490 > 5 18 Hf 0.87500000000000 0.12500000000000 0.37500000000000 178.490 > 6 19 Hf 0.37500000000000 0.37500000000000 0.62500000000000 178.490 > 1 20 Hf 0.12500000000000 0.37500000000000 0.87500000000000 178.490 > 2 21 Hf 0.75000000000000 0.25000000000000 0.75000000000000 178.490 > 3 22 Hf 0.62500000000000 0.62500000000000 0.62500000000000 178.490 > 4 23 Hf 0.50000000000000 0.50000000000000 0.00000000000000 178.490 > 5 24 Hf 0.87500000000000 0.62500000000000 0.87500000000000 178.490 > 6 25 N 0.13285948988366 0.13285948988366 0.86714051011634 14.007 > 25 26 N 0.36714051011634 0.36714051011634 0.86714051011634 14.007 > 26 27 N 0.13285948988366 0.36714051011634 0.63285948988366 14.007 > 27 28 N 0.36714051011634 0.13285948988366 0.63285948988366 14.007 > 28 29 N 0.88285948988366 0.11714051011634 0.61714051011634 14.007 > 29 30 N 0.11714051011634 0.88285948988366 0.61714051011634 14.007 > 30 31 N 0.61714051011634 0.11714051011634 0.88285948988366 14.007 > 31 32 N 0.38285948988366 0.88285948988366 0.88285948988366 14.007 > 32 33 N 0.13285948988366 0.63285948988366 0.36714051011634 14.007 > 25 34 N 0.36714051011634 0.86714051011634 0.36714051011634 14.007 > 26 35 N 0.13285948988366 0.86714051011634 0.13285948988366 14.007 > 27 36 N 0.36714051011634 0.63285948988366 0.13285948988366 14.007 > 28 37 N 0.88285948988366 0.61714051011634 0.11714051011634 14.007 > 29 38 N 0.11714051011634 0.38285948988366 0.11714051011634 14.007 > 30 39 N 0.61714051011634 0.61714051011634 0.38285948988366 14.007 > 31 40 N 0.38285948988366 0.38285948988366 0.38285948988366 14.007 > 32 41 N 0.63285948988366 0.13285948988366 0.36714051011634 14.007 > 25 42 N 0.86714051011634 0.36714051011634 0.36714051011634 14.007 > 26 43 N 0.63285948988366 0.36714051011634 0.13285948988366 14.007 > 27 44 N 0.86714051011634 0.13285948988366 0.13285948988366 14.007 > 28 45 N 0.38285948988366 0.11714051011634 0.11714051011634 14.007 > 29 46 N 0.61714051011634 0.88285948988366 0.11714051011634 14.007 > 30 47 N 0.11714051011634 0.11714051011634 0.38285948988366 14.007 > 31 48 N 0.88285948988366 0.88285948988366 0.38285948988366 14.007 > 32 49 N 0.63285948988366 0.63285948988366 0.86714051011634 14.007 > 25 50 N 0.86714051011634 0.86714051011634 0.86714051011634 14.007 > 26 51 N 0.63285948988366 0.86714051011634 0.63285948988366 14.007 > 27 52 N 0.86714051011634 0.63285948988366 0.63285948988366 14.007 > 28 53 N 0.38285948988366 0.61714051011634 0.61714051011634 14.007 > 29 54 N 0.61714051011634 0.38285948988366 0.61714051011634 14.007 > 30 55 N 0.11714051011634 0.61714051011634 0.88285948988366 14.007 > 31 56 N 0.88285948988366 0.38285948988366 0.88285948988366 14.007 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.4078836 0.0000000 0.0000000 0.0000000 9.4078836 0.0000000 0.0000000 0.0000000 9.4078836 -------------------------- Born effective charges -------------------------- 1 Hf 5.9518947 0.7465538 -0.7465538 0.7465538 5.9518947 -0.7465538 -0.7465538 -0.7465538 5.9518947 2 Hf 5.9518947 -0.7465538 -0.7465538 -0.7465538 5.9518947 0.7465538 -0.7465538 0.7465538 5.9518947 3 Hf 4.8055857 0.0000000 0.0000000 0.0000000 4.8055857 0.0000000 0.0000000 0.0000000 4.8055857 4 Hf 5.9518947 0.7465538 0.7465538 0.7465538 5.9518947 0.7465538 0.7465538 0.7465538 5.9518947 5 Hf 4.8055857 0.0000000 0.0000000 0.0000000 4.8055857 0.0000000 0.0000000 0.0000000 4.8055857 6 Hf 5.9518947 -0.7465538 0.7465538 -0.7465538 5.9518947 -0.7465538 0.7465538 -0.7465538 5.9518947 7 N -4.1773438 -0.2609383 0.2609383 -0.2609383 -4.1773438 0.2609383 0.2609383 0.2609383 -4.1773438 8 N -4.1773438 -0.2609383 -0.2609383 -0.2609383 -4.1773438 -0.2609383 -0.2609383 -0.2609383 -4.1773438 9 N -4.1773438 0.2609383 -0.2609383 0.2609383 -4.1773438 0.2609383 -0.2609383 0.2609383 -4.1773438 10 N -4.1773438 0.2609383 0.2609383 0.2609383 -4.1773438 -0.2609383 0.2609383 -0.2609383 -4.1773438 11 N -4.1773438 0.2609383 0.2609383 0.2609383 -4.1773438 -0.2609383 0.2609383 -0.2609383 -4.1773438 12 N -4.1773438 0.2609383 -0.2609383 0.2609383 -4.1773438 0.2609383 -0.2609383 0.2609383 -4.1773438 13 N -4.1773438 -0.2609383 0.2609383 -0.2609383 -4.1773438 0.2609383 0.2609383 0.2609383 -4.1773438 14 N -4.1773438 -0.2609383 -0.2609383 -0.2609383 -4.1773438 -0.2609383 -0.2609383 -0.2609383 -4.1773438 ---------------------------------------------------------------------------- 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[ 3, 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: -0.00000014 (yxz) -0.00000014 (yxz) -0.00000014 (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 23:49:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:49:24]------------------------- 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 4.492466614999999 4.492466614999999 b 4.492466614999999 0.000000000000000 4.492466614999999 c 4.492466614999999 4.492466614999999 0.000000000000000 Atomic positions (fractional): 1 Hf 0.62500000000000 0.62500000000000 0.12500000000000 178.490 2 Hf 0.12500000000000 0.62500000000000 0.62500000000000 178.490 3 Hf 0.25000000000000 0.25000000000000 0.25000000000000 178.490 4 Hf 0.62500000000000 0.62500000000000 0.62500000000000 178.490 5 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 6 Hf 0.62500000000000 0.12500000000000 0.62500000000000 178.490 7 N 0.86714051011634 0.86714051011634 0.39857846965099 14.007 8 N 0.86714051011634 0.86714051011634 0.86714051011634 14.007 9 N 0.86714051011634 0.39857846965099 0.86714051011634 14.007 10 N 0.39857846965099 0.86714051011634 0.86714051011634 14.007 11 N 0.85142153034901 0.38285948988366 0.38285948988366 14.007 12 N 0.38285948988366 0.85142153034901 0.38285948988366 14.007 13 N 0.38285948988366 0.38285948988366 0.85142153034901 14.007 14 N 0.38285948988366 0.38285948988366 0.38285948988366 14.007 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.984933229999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.984933229999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.984933229999998 Atomic positions (fractional): 1 Hf 0.87500000000000 0.87500000000000 0.62500000000000 178.490 > 1 2 Hf 0.62500000000000 0.87500000000000 0.87500000000000 178.490 > 2 3 Hf 0.25000000000000 0.75000000000000 0.75000000000000 178.490 > 3 4 Hf 0.12500000000000 0.12500000000000 0.62500000000000 178.490 > 4 5 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 > 5 6 Hf 0.37500000000000 0.12500000000000 0.87500000000000 178.490 > 6 7 Hf 0.87500000000000 0.37500000000000 0.12500000000000 178.490 > 1 8 Hf 0.62500000000000 0.37500000000000 0.37500000000000 178.490 > 2 9 Hf 0.25000000000000 0.25000000000000 0.25000000000000 178.490 > 3 10 Hf 0.12500000000000 0.62500000000000 0.12500000000000 178.490 > 4 11 Hf 0.00000000000000 0.50000000000000 0.50000000000000 178.490 > 5 12 Hf 0.37500000000000 0.62500000000000 0.37500000000000 178.490 > 6 13 Hf 0.37500000000000 0.87500000000000 0.12500000000000 178.490 > 1 14 Hf 0.12500000000000 0.87500000000000 0.37500000000000 178.490 > 2 15 Hf 0.75000000000000 0.75000000000000 0.25000000000000 178.490 > 3 16 Hf 0.62500000000000 0.12500000000000 0.12500000000000 178.490 > 4 17 Hf 0.50000000000000 0.00000000000000 0.50000000000000 178.490 > 5 18 Hf 0.87500000000000 0.12500000000000 0.37500000000000 178.490 > 6 19 Hf 0.37500000000000 0.37500000000000 0.62500000000000 178.490 > 1 20 Hf 0.12500000000000 0.37500000000000 0.87500000000000 178.490 > 2 21 Hf 0.75000000000000 0.25000000000000 0.75000000000000 178.490 > 3 22 Hf 0.62500000000000 0.62500000000000 0.62500000000000 178.490 > 4 23 Hf 0.50000000000000 0.50000000000000 0.00000000000000 178.490 > 5 24 Hf 0.87500000000000 0.62500000000000 0.87500000000000 178.490 > 6 25 N 0.13285948988366 0.13285948988366 0.86714051011634 14.007 > 25 26 N 0.36714051011634 0.36714051011634 0.86714051011634 14.007 > 26 27 N 0.13285948988366 0.36714051011634 0.63285948988366 14.007 > 27 28 N 0.36714051011634 0.13285948988366 0.63285948988366 14.007 > 28 29 N 0.88285948988366 0.11714051011634 0.61714051011634 14.007 > 29 30 N 0.11714051011634 0.88285948988366 0.61714051011634 14.007 > 30 31 N 0.61714051011634 0.11714051011634 0.88285948988366 14.007 > 31 32 N 0.38285948988366 0.88285948988366 0.88285948988366 14.007 > 32 33 N 0.13285948988366 0.63285948988366 0.36714051011634 14.007 > 25 34 N 0.36714051011634 0.86714051011634 0.36714051011634 14.007 > 26 35 N 0.13285948988366 0.86714051011634 0.13285948988366 14.007 > 27 36 N 0.36714051011634 0.63285948988366 0.13285948988366 14.007 > 28 37 N 0.88285948988366 0.61714051011634 0.11714051011634 14.007 > 29 38 N 0.11714051011634 0.38285948988366 0.11714051011634 14.007 > 30 39 N 0.61714051011634 0.61714051011634 0.38285948988366 14.007 > 31 40 N 0.38285948988366 0.38285948988366 0.38285948988366 14.007 > 32 41 N 0.63285948988366 0.13285948988366 0.36714051011634 14.007 > 25 42 N 0.86714051011634 0.36714051011634 0.36714051011634 14.007 > 26 43 N 0.63285948988366 0.36714051011634 0.13285948988366 14.007 > 27 44 N 0.86714051011634 0.13285948988366 0.13285948988366 14.007 > 28 45 N 0.38285948988366 0.11714051011634 0.11714051011634 14.007 > 29 46 N 0.61714051011634 0.88285948988366 0.11714051011634 14.007 > 30 47 N 0.11714051011634 0.11714051011634 0.38285948988366 14.007 > 31 48 N 0.88285948988366 0.88285948988366 0.38285948988366 14.007 > 32 49 N 0.63285948988366 0.63285948988366 0.86714051011634 14.007 > 25 50 N 0.86714051011634 0.86714051011634 0.86714051011634 14.007 > 26 51 N 0.63285948988366 0.86714051011634 0.63285948988366 14.007 > 27 52 N 0.86714051011634 0.63285948988366 0.63285948988366 14.007 > 28 53 N 0.38285948988366 0.61714051011634 0.61714051011634 14.007 > 29 54 N 0.61714051011634 0.38285948988366 0.61714051011634 14.007 > 30 55 N 0.11714051011634 0.61714051011634 0.88285948988366 14.007 > 31 56 N 0.88285948988366 0.38285948988366 0.88285948988366 14.007 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.4078836 0.0000000 0.0000000 0.0000000 9.4078836 0.0000000 0.0000000 0.0000000 9.4078836 -------------------------- Born effective charges -------------------------- 1 Hf 5.9518947 0.7465538 -0.7465538 0.7465538 5.9518947 -0.7465538 -0.7465538 -0.7465538 5.9518947 2 Hf 5.9518947 -0.7465538 -0.7465538 -0.7465538 5.9518947 0.7465538 -0.7465538 0.7465538 5.9518947 3 Hf 4.8055857 0.0000000 0.0000000 0.0000000 4.8055857 0.0000000 0.0000000 0.0000000 4.8055857 4 Hf 5.9518947 0.7465538 0.7465538 0.7465538 5.9518947 0.7465538 0.7465538 0.7465538 5.9518947 5 Hf 4.8055857 0.0000000 0.0000000 0.0000000 4.8055857 0.0000000 0.0000000 0.0000000 4.8055857 6 Hf 5.9518947 -0.7465538 0.7465538 -0.7465538 5.9518947 -0.7465538 0.7465538 -0.7465538 5.9518947 7 N -4.1773438 -0.2609383 0.2609383 -0.2609383 -4.1773438 0.2609383 0.2609383 0.2609383 -4.1773438 8 N -4.1773438 -0.2609383 -0.2609383 -0.2609383 -4.1773438 -0.2609383 -0.2609383 -0.2609383 -4.1773438 9 N -4.1773438 0.2609383 -0.2609383 0.2609383 -4.1773438 0.2609383 -0.2609383 0.2609383 -4.1773438 10 N -4.1773438 0.2609383 0.2609383 0.2609383 -4.1773438 -0.2609383 0.2609383 -0.2609383 -4.1773438 11 N -4.1773438 0.2609383 0.2609383 0.2609383 -4.1773438 -0.2609383 0.2609383 -0.2609383 -4.1773438 12 N -4.1773438 0.2609383 -0.2609383 0.2609383 -4.1773438 0.2609383 -0.2609383 0.2609383 -4.1773438 13 N -4.1773438 -0.2609383 0.2609383 -0.2609383 -4.1773438 0.2609383 0.2609383 0.2609383 -4.1773438 14 N -4.1773438 -0.2609383 -0.2609383 -0.2609383 -4.1773438 -0.2609383 -0.2609383 -0.2609383 -4.1773438 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000014 (yxz) -0.00000014 (yxz) -0.00000014 (yzx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 0.73, Number of G-points: 307, Lambda: 0.23 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: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-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 1.953 ( -0.000 0.000 0.000) 0.000 1.953 ( -0.000 0.000 0.000) 0.000 1.953 ( -0.000 0.000 -0.000) 0.000 3.716 ( -0.000 0.000 0.000) 0.000 3.716 ( 0.000 0.000 -0.000) 0.000 3.716 ( 0.000 -0.000 -0.000) 0.000 4.126 ( 0.000 0.000 0.000) 0.000 4.126 ( 0.000 0.000 0.000) 0.000 4.406 ( 0.000 -0.000 -0.000) 0.000 4.406 ( 0.000 0.000 0.000) 0.000 4.406 ( -0.000 0.000 0.000) 0.000 6.241 ( -0.000 -0.000 0.000) 0.000 6.241 ( 0.000 -0.000 -0.000) 0.000 6.241 ( 0.000 0.000 0.000) 0.000 7.411 ( -0.000 0.000 -0.000) 0.000 7.411 ( 0.000 -0.000 0.000) 0.000 7.411 ( -0.000 0.000 0.000) 0.000 8.590 ( 0.000 -0.000 0.000) 0.000 10.847 ( -0.000 0.000 0.000) 0.000 10.847 ( 0.000 0.000 -0.000) 0.000 10.847 ( -0.000 0.000 0.000) 0.000 13.082 ( 0.000 -0.000 0.000) 0.000 13.082 ( -0.000 -0.000 0.000) 0.000 13.082 ( 0.000 -0.000 -0.000) 0.000 13.768 ( 0.000 0.000 -0.000) 0.000 13.768 ( 0.000 0.000 0.000) 0.000 15.769 ( -0.000 0.000 -0.000) 0.000 15.769 ( 0.000 0.000 -0.000) 0.000 16.058 ( 0.000 0.000 -0.000) 0.000 16.058 ( 0.000 0.000 0.000) 0.000 16.058 ( 0.000 -0.000 0.000) 0.000 16.977 ( 0.000 0.000 0.000) 0.000 16.977 ( 0.000 0.000 0.000) 0.000 16.977 ( 0.000 -0.000 -0.000) 0.000 19.649 ( 0.000 -0.000 0.000) 0.000 19.649 ( -0.000 0.000 -0.000) 0.000 19.649 ( 0.000 0.000 -0.000) 0.000 22.333 ( -0.000 0.000 0.000) 0.000 24.421 ( 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: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.523 ( -14.561 14.561 14.561) 25.221 0.523 ( -14.561 14.561 14.561) 25.221 1.110 ( -32.939 32.939 32.939) 57.051 1.961 ( -0.430 0.430 0.430) 0.746 2.052 ( -5.500 5.500 5.500) 9.526 2.052 ( -5.500 5.500 5.500) 9.526 3.742 ( -1.427 1.427 1.427) 2.472 3.742 ( -1.427 1.427 1.427) 2.472 3.932 ( 8.033 -8.033 -8.033) 13.914 3.932 ( 8.033 -8.033 -8.033) 13.914 4.193 ( -1.677 1.677 1.677) 2.905 4.402 ( -0.182 0.182 0.182) 0.316 4.583 ( -7.178 7.178 7.178) 12.433 4.583 ( -7.178 7.178 7.178) 12.433 6.385 ( -7.538 7.538 7.538) 13.056 6.385 ( -7.538 7.538 7.538) 13.056 6.921 ( 2.548 -2.548 -2.548) 4.414 7.436 ( -2.402 2.402 2.402) 4.160 7.436 ( -2.402 2.402 2.402) 4.160 8.513 ( 4.471 -4.471 -4.471) 7.743 10.902 ( -3.163 3.163 3.163) 5.478 10.925 ( -4.560 4.560 4.560) 7.898 10.925 ( -4.560 4.560 4.560) 7.898 11.996 ( -9.436 9.436 9.436) 16.344 13.063 ( 1.525 -1.525 -1.525) 2.641 13.063 ( 1.525 -1.525 -1.525) 2.641 13.102 ( -1.146 1.146 1.146) 1.986 13.764 ( 0.009 -0.009 -0.009) 0.016 13.764 ( 0.009 -0.009 -0.009) 0.016 15.697 ( 4.234 -4.234 -4.234) 7.333 15.697 ( 4.234 -4.234 -4.234) 7.333 16.094 ( -2.202 2.202 2.202) 3.814 16.094 ( -2.202 2.202 2.202) 3.814 16.984 ( -0.237 0.237 0.237) 0.410 17.006 ( -1.580 1.580 1.580) 2.737 17.006 ( -1.580 1.580 1.580) 2.737 19.627 ( 1.274 -1.274 -1.274) 2.206 19.627 ( 1.274 -1.274 -1.274) 2.206 19.629 ( 1.079 -1.079 -1.079) 1.870 21.235 ( -3.889 3.889 3.889) 6.736 22.334 ( -0.130 0.130 0.130) 0.225 24.353 ( 4.056 -4.056 -4.056) 7.025 ======================= Grid point 2 (3/47) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( -10.977 10.977 10.977) 19.012 0.951 ( -10.977 10.977 10.977) 19.012 1.979 ( -0.630 0.630 0.630) 1.092 2.187 ( -31.329 31.329 31.329) 54.264 2.279 ( -7.403 7.403 7.403) 12.822 2.279 ( -7.403 7.403 7.403) 12.822 3.632 ( 8.149 -8.149 -8.149) 14.114 3.632 ( 8.149 -8.149 -8.149) 14.114 3.847 ( -3.429 3.429 3.429) 5.939 3.847 ( -3.429 3.429 3.429) 5.939 4.208 ( 1.348 -1.348 -1.348) 2.335 4.480 ( -5.055 5.055 5.055) 8.755 4.808 ( -5.949 5.949 5.949) 10.303 4.808 ( -5.949 5.949 5.949) 10.303 6.595 ( -2.650 2.650 2.650) 4.590 6.595 ( -2.650 2.650 2.650) 4.590 6.775 ( 6.472 -6.472 -6.472) 11.209 7.699 ( -15.292 15.292 15.292) 26.486 7.699 ( -15.292 15.292 15.292) 26.486 8.310 ( 7.344 -7.344 -7.344) 12.720 11.045 ( -5.121 5.121 5.121) 8.870 11.139 ( -7.944 7.944 7.944) 13.760 11.139 ( -7.944 7.944 7.944) 13.760 12.437 ( -16.373 16.373 16.373) 28.358 12.936 ( 6.664 -6.664 -6.664) 11.542 12.936 ( 6.664 -6.664 -6.664) 11.542 13.153 ( -1.798 1.798 1.798) 3.114 13.788 ( -1.628 1.628 1.628) 2.819 13.788 ( -1.628 1.628 1.628) 2.819 15.501 ( 7.150 -7.150 -7.150) 12.383 15.501 ( 7.150 -7.150 -7.150) 12.383 16.204 ( -4.327 4.327 4.327) 7.495 16.204 ( -4.327 4.327 4.327) 7.495 16.970 ( 1.473 -1.473 -1.473) 2.552 17.066 ( -1.751 1.751 1.751) 3.034 17.066 ( -1.751 1.751 1.751) 3.034 19.570 ( 2.020 -2.020 -2.020) 3.499 19.570 ( 2.020 -2.020 -2.020) 3.499 19.593 ( 0.806 -0.806 -0.806) 1.396 21.404 ( -5.784 5.784 5.784) 10.019 22.356 ( -1.523 1.523 1.523) 2.637 24.155 ( 7.685 -7.685 -7.685) 13.310 ======================= Grid point 3 (4/47) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( -7.571 7.571 7.571) 13.113 1.259 ( -7.571 7.571 7.571) 13.113 2.000 ( -0.557 0.557 0.557) 0.964 2.504 ( -5.554 5.554 5.554) 9.619 2.504 ( -5.554 5.554 5.554) 9.619 3.171 ( -26.491 26.491 26.491) 45.884 3.373 ( 6.986 -6.986 -6.986) 12.101 3.373 ( 6.986 -6.986 -6.986) 12.101 4.004 ( -5.782 5.782 5.782) 10.014 4.004 ( -5.782 5.782 5.782) 10.014 4.151 ( 0.516 -0.516 -0.516) 0.893 4.704 ( -7.543 7.543 7.543) 13.066 4.965 ( -3.300 3.300 3.300) 5.716 4.965 ( -3.300 3.300 3.300) 5.716 6.469 ( 12.044 -12.044 -12.044) 20.860 6.551 ( 3.932 -3.932 -3.932) 6.810 6.551 ( 3.932 -3.932 -3.932) 6.810 8.055 ( 7.381 -7.381 -7.381) 12.784 8.426 ( -26.163 26.163 26.163) 45.316 8.426 ( -26.163 26.163 26.163) 45.316 11.222 ( -5.134 5.134 5.134) 8.893 11.419 ( -7.975 7.975 7.975) 13.813 11.419 ( -7.975 7.975 7.975) 13.813 12.612 ( 12.223 -12.223 -12.223) 21.170 12.612 ( 12.223 -12.223 -12.223) 21.170 13.034 ( -18.350 18.350 18.350) 31.784 13.213 ( -1.720 1.720 1.720) 2.980 13.863 ( -2.495 2.495 2.495) 4.321 13.863 ( -2.495 2.495 2.495) 4.321 15.246 ( 7.701 -7.701 -7.701) 13.339 15.246 ( 7.701 -7.701 -7.701) 13.339 16.375 ( -5.691 5.691 5.691) 9.857 16.375 ( -5.691 5.691 5.691) 9.857 16.871 ( 4.425 -4.425 -4.425) 7.665 17.104 ( -0.282 0.282 0.282) 0.489 17.104 ( -0.282 0.282 0.282) 0.489 19.502 ( 1.905 -1.905 -1.905) 3.299 19.502 ( 1.905 -1.905 -1.905) 3.299 19.582 ( -0.108 0.108 0.108) 0.186 21.589 ( -4.830 4.830 4.830) 8.366 22.460 ( -5.040 5.040 5.040) 8.729 23.850 ( 10.411 -10.411 -10.411) 18.032 ======================= Grid point 4 (5/47) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.459 ( -4.290 4.290 4.290) 7.430 1.459 ( -4.290 4.290 4.290) 7.430 2.015 ( -0.311 0.311 0.311) 0.538 2.631 ( -2.068 2.068 2.068) 3.583 2.631 ( -2.068 2.068 2.068) 3.583 3.187 ( 3.845 -3.845 -3.845) 6.659 3.187 ( 3.845 -3.845 -3.845) 6.659 3.735 ( -4.881 4.881 4.881) 8.453 4.207 ( -5.620 5.620 5.620) 9.734 4.207 ( -5.620 5.620 5.620) 9.734 4.407 ( -17.998 17.998 17.998) 31.174 4.937 ( -5.900 5.900 5.900) 10.218 5.024 ( -0.384 0.384 0.384) 0.666 5.024 ( -0.384 0.384 0.384) 0.666 5.973 ( 17.252 -17.252 -17.252) 29.881 6.410 ( 3.690 -3.690 -3.690) 6.391 6.410 ( 3.690 -3.690 -3.690) 6.391 7.849 ( 4.597 -4.597 -4.597) 7.962 9.307 ( -24.267 24.267 24.267) 42.032 9.307 ( -24.267 24.267 24.267) 42.032 11.366 ( -3.185 3.185 3.185) 5.516 11.562 ( 1.859 -1.859 -1.859) 3.220 11.562 ( 1.859 -1.859 -1.859) 3.220 12.230 ( 7.612 -7.612 -7.612) 13.185 12.230 ( 7.612 -7.612 -7.612) 13.185 13.261 ( -1.020 1.020 1.020) 1.767 13.582 ( -13.100 13.100 13.100) 22.689 13.930 ( -1.309 1.309 1.309) 2.268 13.930 ( -1.309 1.309 1.309) 2.268 15.022 ( 5.135 -5.135 -5.135) 8.894 15.022 ( 5.135 -5.135 -5.135) 8.894 16.564 ( -5.212 5.212 5.212) 9.028 16.564 ( -5.212 5.212 5.212) 9.028 16.701 ( 4.952 -4.952 -4.952) 8.576 17.080 ( 1.586 -1.586 -1.586) 2.747 17.080 ( 1.586 -1.586 -1.586) 2.747 19.451 ( 1.074 -1.074 -1.074) 1.859 19.451 ( 1.074 -1.074 -1.074) 1.859 19.593 ( -0.396 0.396 0.396) 0.685 21.708 ( -2.255 2.255 2.255) 3.906 22.699 ( -9.063 9.063 9.063) 15.697 23.476 ( 11.655 -11.655 -11.655) 20.186 ======================= Grid point 5 (6/47) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.533 ( -0.000 0.000 0.000) 0.000 1.533 ( -0.000 0.000 0.000) 0.000 2.020 ( -0.000 0.000 0.000) 0.000 2.660 ( -0.000 0.000 0.000) 0.000 2.660 ( -0.000 0.000 0.000) 0.000 3.124 ( -0.000 0.000 0.000) 0.000 3.124 ( -0.000 0.000 0.000) 0.000 3.773 ( -0.000 0.000 0.000) 0.000 4.315 ( -0.000 0.000 0.000) 0.000 4.315 ( -0.000 0.000 0.000) 0.000 4.884 ( 0.000 -0.000 -0.000) 0.000 5.021 ( 0.000 -0.000 -0.000) 0.000 5.021 ( 0.000 -0.000 -0.000) 0.000 5.100 ( 0.000 -0.000 -0.000) 0.000 5.491 ( -0.000 0.000 0.000) 0.000 6.343 ( -0.000 0.000 0.000) 0.000 6.343 ( -0.000 0.000 0.000) 0.000 7.769 ( -0.000 0.000 0.000) 0.000 9.796 ( 0.000 -0.000 -0.000) 0.000 9.796 ( 0.000 -0.000 -0.000) 0.000 11.416 ( -0.000 0.000 0.000) 0.000 11.416 ( -0.000 0.000 0.000) 0.000 11.421 ( -0.000 0.000 0.000) 0.000 12.146 ( -0.000 0.000 0.000) 0.000 12.146 ( -0.000 0.000 0.000) 0.000 13.278 ( -0.000 0.000 0.000) 0.000 13.817 ( -0.000 0.000 0.000) 0.000 13.950 ( -0.000 0.000 0.000) 0.000 13.950 ( -0.000 0.000 0.000) 0.000 14.933 ( -0.000 0.000 0.000) 0.000 14.933 ( -0.000 0.000 0.000) 0.000 16.605 ( -0.000 0.000 0.000) 0.000 16.668 ( -0.000 0.000 0.000) 0.000 16.668 ( -0.000 0.000 0.000) 0.000 17.038 ( -0.000 0.000 0.000) 0.000 17.038 ( -0.000 0.000 0.000) 0.000 19.433 ( -0.000 0.000 0.000) 0.000 19.433 ( -0.000 0.000 0.000) 0.000 19.601 ( -0.000 0.000 0.000) 0.000 21.744 ( -0.000 0.000 0.000) 0.000 22.979 ( 0.000 -0.000 -0.000) 0.000 23.154 ( -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: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( -0.000 0.000 29.528) 29.528 0.678 ( -0.000 0.000 29.528) 29.528 1.214 ( -0.000 0.000 53.669) 53.669 2.043 ( -0.000 0.000 7.748) 7.748 2.045 ( -0.000 0.000 7.523) 7.523 2.045 ( -0.000 0.000 7.523) 7.523 3.790 ( 0.000 -0.000 -17.039) 17.039 3.805 ( -0.000 0.000 7.644) 7.644 3.805 ( -0.000 0.000 7.644) 7.644 4.089 ( 0.000 -0.000 -3.274) 3.274 4.201 ( -0.000 0.000 3.669) 3.669 4.358 ( 0.000 -0.000 -4.123) 4.123 4.358 ( 0.000 -0.000 -4.123) 4.123 4.760 ( -0.000 0.000 18.984) 18.984 6.401 ( -0.000 0.000 11.577) 11.577 6.401 ( -0.000 0.000 11.577) 11.577 6.920 ( 0.000 -0.000 -3.676) 3.676 7.421 ( -0.000 0.000 2.234) 2.234 7.421 ( -0.000 0.000 2.234) 2.234 8.486 ( 0.000 -0.000 -9.243) 9.243 10.893 ( -0.000 0.000 4.409) 4.409 10.893 ( -0.000 0.000 4.409) 4.409 11.042 ( -0.000 0.000 17.009) 17.009 12.090 ( -0.000 0.000 22.166) 22.166 13.078 ( 0.000 -0.000 -0.273) 0.273 13.083 ( -0.000 0.000 0.106) 0.106 13.083 ( -0.000 0.000 0.106) 0.106 13.761 ( 0.000 -0.000 -0.634) 0.634 13.775 ( -0.000 0.000 0.867) 0.867 15.625 ( 0.000 -0.000 -12.330) 12.330 15.724 ( 0.000 -0.000 -4.202) 4.202 16.028 ( 0.000 -0.000 -2.577) 2.577 16.028 ( 0.000 -0.000 -2.577) 2.577 16.996 ( -0.000 0.000 1.261) 1.261 17.030 ( -0.000 0.000 4.545) 4.545 17.030 ( -0.000 0.000 4.545) 4.545 19.588 ( 0.000 -0.000 -5.389) 5.389 19.588 ( 0.000 -0.000 -5.389) 5.389 19.795 ( -0.000 0.000 12.785) 12.785 21.224 ( -0.000 0.000 4.978) 4.978 22.331 ( 0.000 -0.000 -0.229) 0.229 24.330 ( 0.000 -0.000 -8.168) 8.168 ======================= Grid point 13 (8/47) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( -0.729 0.729 26.518) 26.538 1.050 ( -4.199 4.199 24.969) 25.665 2.009 ( -16.731 16.731 39.899) 46.387 2.055 ( 3.127 -3.127 7.762) 8.933 2.229 ( -7.819 7.819 14.128) 17.941 2.257 ( -5.482 5.482 10.572) 13.110 3.583 ( 3.379 -3.379 -12.509) 13.391 3.831 ( 3.146 -3.146 6.973) 8.271 3.838 ( 9.641 -9.641 -1.368) 13.703 3.943 ( 0.743 -0.743 7.894) 7.964 4.234 ( 1.182 -1.182 -0.208) 1.684 4.406 ( -6.253 6.253 2.292) 9.135 4.483 ( -11.307 11.307 -6.245) 17.166 4.977 ( -1.244 1.244 16.438) 16.532 6.557 ( -2.907 2.907 4.523) 6.112 6.567 ( -3.019 3.019 3.559) 5.558 6.829 ( 3.745 -3.745 -5.530) 7.657 7.560 ( -8.268 8.268 11.713) 16.551 7.607 ( -11.443 11.443 14.168) 21.508 8.320 ( 3.513 -3.513 -12.718) 13.654 10.997 ( -4.090 4.090 5.566) 8.028 11.001 ( -3.595 3.595 7.174) 8.793 11.283 ( -1.192 1.192 23.001) 23.062 12.451 ( -6.167 6.167 29.055) 30.336 13.010 ( 4.571 -4.571 -2.617) 6.975 13.026 ( 5.158 -5.158 -1.885) 7.534 13.122 ( -1.930 1.930 0.796) 2.843 13.758 ( -0.721 0.721 -0.342) 1.075 13.798 ( -0.760 0.760 3.239) 3.413 15.437 ( 2.228 -2.228 -16.247) 16.549 15.598 ( 5.427 -5.427 -6.873) 10.303 16.050 ( -4.642 4.642 -2.752) 7.118 16.101 ( -7.889 7.889 -3.504) 11.695 17.019 ( -1.115 1.115 -0.080) 1.580 17.070 ( 2.048 -2.048 6.609) 7.215 17.101 ( -0.869 0.869 5.919) 6.046 19.427 ( 4.930 -4.930 -8.777) 11.209 19.514 ( 0.079 -0.079 -7.296) 7.297 19.946 ( 3.339 -3.339 19.110) 19.684 21.350 ( -4.737 4.737 6.517) 9.345 22.333 ( -0.745 0.745 -0.239) 1.081 24.174 ( 3.826 -3.826 -11.940) 13.109 ======================= Grid point 14 (9/47) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( -0.275 0.275 23.117) 23.120 1.373 ( -2.338 2.338 19.200) 19.482 2.074 ( 3.039 -3.039 7.733) 8.847 2.422 ( -7.609 7.609 7.862) 13.327 2.481 ( -4.300 4.300 8.642) 10.566 2.986 ( -21.411 21.411 36.240) 47.225 3.376 ( 4.866 -4.866 -7.444) 10.137 3.553 ( 10.565 -10.565 -4.168) 15.512 3.868 ( -1.619 1.619 3.411) 4.108 4.099 ( -2.141 2.141 12.632) 12.990 4.172 ( 1.782 -1.782 -2.009) 3.223 4.631 ( -7.527 7.527 8.165) 13.416 4.652 ( -10.571 10.571 -7.512) 16.731 5.159 ( 0.214 -0.214 13.194) 13.198 6.510 ( 4.635 -4.635 -10.858) 12.683 6.557 ( 1.481 -1.481 -5.839) 6.203 6.636 ( 7.038 -7.038 -5.529) 11.385 8.066 ( 3.923 -3.923 -13.122) 14.247 8.098 ( -21.990 21.990 21.447) 37.776 8.279 ( -23.057 23.057 29.527) 43.989 11.179 ( -7.394 7.394 2.413) 10.731 11.188 ( -4.325 4.325 8.906) 10.804 11.582 ( -1.381 1.381 24.219) 24.298 12.743 ( 9.159 -9.159 -5.584) 14.104 12.779 ( 11.775 -11.775 -6.851) 18.007 13.020 ( -7.984 7.984 28.519) 30.673 13.181 ( -2.284 2.284 1.051) 3.396 13.797 ( -2.662 2.662 0.352) 3.780 13.882 ( -1.530 1.530 5.961) 6.341 15.188 ( 2.820 -2.820 -17.109) 17.568 15.357 ( 7.653 -7.653 -8.862) 13.988 16.167 ( -8.021 8.021 -1.830) 11.491 16.254 ( -9.043 9.043 -4.326) 13.500 17.031 ( -1.149 1.149 -2.750) 3.194 17.074 ( 5.698 -5.698 9.303) 12.308 17.179 ( 0.291 -0.291 5.763) 5.777 19.227 ( 1.097 -1.097 -14.247) 14.331 19.434 ( -0.603 0.603 -7.531) 7.579 20.060 ( 8.446 -8.446 25.062) 27.763 21.544 ( -5.209 5.209 6.885) 10.083 22.383 ( -4.104 4.104 0.795) 5.858 23.902 ( 6.947 -6.947 -15.003) 17.934 ======================= Grid point 15 (10/47) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.527 ( 1.142 -1.142 21.324) 21.385 1.570 ( 0.768 -0.768 12.586) 12.633 2.089 ( 3.250 -3.250 7.554) 8.842 2.623 ( -1.660 1.660 5.012) 5.534 2.637 ( -3.757 3.757 6.789) 8.621 3.217 ( 4.036 -4.036 -2.100) 6.082 3.305 ( 7.646 -7.646 -3.162) 11.266 3.676 ( -8.549 8.549 13.171) 17.879 3.983 ( -7.100 7.100 -0.437) 10.051 4.266 ( -1.927 1.927 5.989) 6.579 4.268 ( -11.027 11.027 14.555) 21.332 4.807 ( -8.637 8.637 -1.120) 12.266 4.881 ( -6.316 6.316 7.282) 11.525 5.239 ( 4.070 -4.070 8.692) 10.425 6.141 ( 13.712 -13.712 -16.188) 25.260 6.422 ( 2.571 -2.571 -8.077) 8.857 6.441 ( 4.765 -4.765 -4.893) 8.327 7.835 ( 2.674 -2.674 -12.173) 12.747 8.916 ( -27.921 27.921 20.918) 44.685 9.211 ( -24.070 24.070 35.883) 49.461 11.310 ( -5.129 5.129 -8.244) 10.980 11.338 ( -0.531 0.531 4.535) 4.597 11.840 ( 1.796 -1.796 19.540) 19.705 12.373 ( 14.998 -14.998 -7.035) 22.347 12.395 ( 11.586 -11.586 -6.505) 17.629 13.243 ( -1.809 1.809 1.654) 3.047 13.536 ( -9.661 9.661 21.548) 25.514 13.868 ( -3.030 3.030 0.355) 4.300 13.961 ( 0.898 -0.898 5.417) 5.564 14.969 ( 1.005 -1.005 -12.620) 12.700 15.094 ( 6.311 -6.311 -8.768) 12.511 16.355 ( -9.686 9.686 -0.539) 13.708 16.374 ( -7.079 7.079 -7.894) 12.749 17.005 ( 1.243 -1.243 -2.448) 3.013 17.041 ( 6.689 -6.689 12.276) 15.497 17.196 ( 3.233 -3.233 3.855) 5.981 19.070 ( -3.900 3.900 -19.275) 20.048 19.385 ( -1.787 1.787 -5.783) 6.311 20.130 ( 12.016 -12.016 28.322) 33.029 21.702 ( -2.369 2.369 5.453) 6.400 22.557 ( -9.519 9.519 3.606) 13.937 23.544 ( 8.804 -8.804 -16.954) 21.035 ======================= Grid point 16 (11/47) ======================= q-point: ( 0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.612 ( 4.039 -4.039 4.377) 7.196 1.701 ( 4.307 -4.307 19.873) 20.785 2.095 ( 3.475 -3.475 6.841) 8.423 2.683 ( 0.215 -0.215 3.740) 3.753 2.722 ( 1.940 -1.940 5.223) 5.900 3.153 ( 3.467 -3.467 -1.922) 5.266 3.168 ( 1.266 -1.266 4.001) 4.383 3.765 ( -0.226 0.226 -0.569) 0.653 4.147 ( -8.980 8.980 -3.839) 13.268 4.268 ( 0.288 -0.288 -8.539) 8.549 4.818 ( -10.941 10.941 11.872) 19.502 5.029 ( -5.228 5.228 11.525) 13.692 5.051 ( -4.049 4.049 4.308) 7.165 5.171 ( 6.851 -6.851 3.730) 10.382 5.620 ( 14.598 -14.598 -10.554) 23.185 6.303 ( -0.107 0.107 -6.831) 6.833 6.342 ( 0.753 -0.753 -1.088) 1.522 7.706 ( -1.568 1.568 -8.031) 8.332 9.676 ( -18.445 18.445 13.692) 29.460 9.919 ( -1.792 1.792 21.001) 21.154 11.213 ( 6.072 -6.072 -14.572) 16.914 11.264 ( -7.897 7.897 -9.132) 14.426 11.812 ( 13.387 -13.387 10.750) 21.771 12.181 ( 4.602 -4.602 -1.536) 6.687 12.203 ( 0.851 -0.851 8.253) 8.341 13.283 ( -0.082 0.082 0.932) 0.939 13.838 ( -5.283 5.283 -1.283) 7.581 13.936 ( -2.018 2.018 1.827) 3.388 13.958 ( 5.136 -5.136 8.708) 11.339 14.887 ( -1.865 1.865 -4.212) 4.970 14.915 ( 1.552 -1.552 -6.413) 6.778 16.379 ( -3.717 3.717 -11.894) 13.004 16.564 ( -8.395 8.395 0.695) 11.892 16.936 ( 5.896 -5.896 6.463) 10.550 17.082 ( 1.334 -1.334 10.275) 10.446 17.120 ( 5.632 -5.632 0.852) 8.010 18.971 ( -8.304 8.304 -22.955) 25.784 19.387 ( -2.636 2.636 -2.825) 4.677 20.157 ( 14.103 -14.103 28.830) 35.057 21.770 ( 0.523 -0.523 3.415) 3.494 22.863 ( -11.693 11.693 5.231) 17.344 23.159 ( 7.511 -7.511 -16.336) 19.485 ======================= Grid point 17 (12/47) ======================= q-point: (-0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.497 ( 6.523 -6.523 -2.870) 9.661 1.755 ( 9.847 -9.847 17.382) 22.273 2.088 ( 3.411 -3.411 5.699) 7.467 2.691 ( 2.761 -2.761 2.064) 4.417 2.698 ( 3.957 -3.957 2.930) 6.316 3.116 ( -1.746 1.746 -0.369) 2.496 3.232 ( -1.070 1.070 7.364) 7.518 3.768 ( 0.640 -0.640 0.315) 0.959 4.105 ( 1.997 -1.997 -14.002) 14.284 4.253 ( -3.890 3.890 -4.804) 7.304 4.646 ( 18.502 -18.502 -15.238) 30.280 4.900 ( 4.834 -4.834 -11.138) 13.068 5.059 ( 7.979 -7.979 1.039) 11.331 5.228 ( 1.387 -1.387 13.851) 13.989 5.795 ( -15.629 15.629 18.087) 28.559 6.302 ( -5.273 5.273 -3.537) 8.254 6.378 ( -3.015 3.015 2.197) 4.797 7.735 ( -6.356 6.356 -2.730) 9.394 9.589 ( 26.606 -26.606 -13.845) 40.093 9.716 ( 20.861 -20.861 -6.310) 30.169 11.093 ( -12.421 12.421 -11.666) 21.087 11.621 ( 10.581 -10.581 1.465) 15.036 11.665 ( -13.740 13.740 16.923) 25.768 12.074 ( -0.757 0.757 -5.624) 5.725 12.336 ( 0.056 -0.056 16.515) 16.515 13.261 ( 0.865 -0.865 -2.792) 3.049 13.742 ( 5.614 -5.614 -11.287) 13.799 13.933 ( 5.906 -5.906 5.671) 10.096 13.985 ( 0.816 -0.816 3.200) 3.401 14.903 ( -5.048 5.048 -2.421) 7.538 14.942 ( -5.627 5.627 -0.706) 7.989 16.293 ( -2.778 2.778 -16.305) 16.771 16.697 ( -0.168 0.168 2.578) 2.588 16.928 ( 5.351 -5.351 15.244) 17.019 17.005 ( 1.947 -1.947 -2.934) 4.024 17.172 ( 0.648 -0.648 8.169) 8.221 18.934 ( -11.978 11.978 -23.840) 29.245 19.433 ( -2.744 2.744 0.011) 3.881 20.144 ( 14.956 -14.956 27.064) 34.349 21.760 ( 2.888 -2.888 1.383) 4.311 22.750 ( 7.379 -7.379 -14.722) 18.046 23.287 ( -14.269 14.269 6.356) 21.157 ======================= Grid point 18 (13/47) ======================= q-point: (-0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( 7.683 -7.683 -6.524) 12.673 1.644 ( 15.243 -15.243 13.058) 25.203 2.071 ( 3.251 -3.251 4.640) 6.532 2.580 ( 6.470 -6.470 -3.324) 9.735 2.601 ( 6.057 -6.057 -1.085) 8.635 3.225 ( -6.683 6.683 1.986) 9.657 3.381 ( -4.357 4.357 8.039) 10.128 3.523 ( 22.053 -22.053 -11.020) 33.077 3.911 ( 1.891 -1.891 -11.530) 11.836 4.191 ( 6.634 -6.634 -0.626) 9.402 4.202 ( 4.004 -4.004 -0.841) 5.724 4.730 ( -1.905 1.905 -15.273) 15.509 4.841 ( 10.491 -10.491 -2.400) 15.029 5.251 ( 7.598 -7.598 8.664) 13.803 6.301 ( -13.504 13.504 10.833) 21.955 6.443 ( -7.816 7.816 0.394) 11.061 6.506 ( -5.162 5.162 3.674) 8.172 7.910 ( -9.547 9.547 1.094) 13.545 8.730 ( 30.389 -30.389 -19.137) 47.044 8.929 ( 33.505 -33.505 -13.615) 49.300 11.235 ( -4.281 4.281 -5.220) 7.993 11.373 ( 7.931 -7.931 -7.255) 13.357 11.667 ( 11.478 -11.478 -3.124) 16.530 12.426 ( -17.169 17.169 12.176) 27.162 12.582 ( -4.941 4.941 17.134) 18.504 13.201 ( 0.247 -0.247 -5.137) 5.149 13.348 ( 18.834 -18.834 -8.302) 27.900 13.850 ( 3.000 -3.000 -1.608) 4.537 13.954 ( 4.053 -4.053 1.256) 5.867 15.069 ( -9.667 9.667 1.084) 13.714 15.126 ( -10.107 10.107 1.376) 14.360 16.156 ( -1.930 1.930 -16.479) 16.704 16.601 ( 9.308 -9.308 2.264) 13.357 17.003 ( -3.514 3.514 -3.682) 6.185 17.008 ( 3.626 -3.626 14.706) 15.574 17.208 ( 2.767 -2.767 4.457) 5.931 18.985 ( -14.474 14.474 -19.501) 28.271 19.502 ( -2.450 2.450 1.700) 3.859 20.093 ( 14.503 -14.503 22.716) 30.605 21.665 ( 5.536 -5.536 -1.714) 8.015 22.478 ( 4.018 -4.018 -9.858) 11.379 23.672 ( -13.605 13.605 5.929) 20.133 ======================= Grid point 19 (14/47) ======================= q-point: (-0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( 9.306 -9.306 -6.291) 14.587 1.371 ( 18.923 -18.923 6.494) 27.539 2.047 ( 2.985 -2.985 3.435) 5.443 2.356 ( 8.250 -8.250 -5.719) 12.994 2.389 ( 10.720 -10.720 -5.919) 16.275 2.727 ( 32.454 -32.454 -9.390) 46.847 3.432 ( -9.532 9.532 1.933) 13.618 3.604 ( -7.263 7.263 6.653) 12.238 3.781 ( 1.011 -1.011 -5.916) 6.086 4.048 ( 7.650 -7.650 2.426) 11.088 4.232 ( -0.504 0.504 6.377) 6.416 4.578 ( 8.728 -8.728 -3.730) 12.895 4.612 ( -1.456 1.456 -13.775) 13.928 5.109 ( 10.720 -10.720 3.529) 15.566 6.563 ( -3.925 3.925 -0.250) 5.556 6.592 ( -3.506 3.506 0.520) 4.985 6.697 ( -6.944 6.944 5.371) 11.193 7.914 ( 22.367 -22.367 -12.165) 33.891 8.085 ( 28.623 -28.623 -8.331) 41.328 8.171 ( -8.962 8.962 2.424) 12.903 11.104 ( 7.154 -7.154 -4.861) 11.225 11.193 ( 4.785 -4.785 -3.445) 7.594 11.351 ( 11.811 -11.811 -4.066) 17.191 12.766 ( 16.061 -16.061 -0.901) 22.731 12.866 ( -2.530 2.530 3.283) 4.857 12.874 ( -6.629 6.629 9.201) 13.136 13.144 ( 0.112 -0.112 -4.249) 4.252 13.780 ( 1.158 -1.158 -1.901) 2.509 13.858 ( 4.410 -4.410 -0.152) 6.239 15.317 ( -10.580 10.580 1.560) 15.044 15.387 ( -10.706 10.706 2.090) 15.284 16.039 ( -1.641 1.641 -10.786) 11.033 16.403 ( 9.408 -9.408 0.933) 13.338 17.028 ( -1.327 1.327 -2.125) 2.835 17.058 ( 3.189 -3.189 7.361) 8.633 17.153 ( 4.197 -4.197 0.542) 5.961 19.142 ( -14.320 14.320 -10.383) 22.758 19.572 ( -1.984 1.984 1.670) 3.265 20.002 ( 12.398 -12.398 14.348) 22.656 21.489 ( 6.915 -6.915 -3.480) 10.380 22.354 ( 0.937 -0.937 -3.394) 3.644 24.005 ( -11.276 11.276 3.519) 16.331 ======================= Grid point 20 (15/47) ======================= q-point: (-0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( 12.786 -12.786 -0.000) 18.082 0.958 ( 20.885 -20.885 -0.000) 29.536 1.755 ( 36.592 -36.592 -0.000) 51.749 2.010 ( 2.329 -2.329 -0.000) 3.294 2.135 ( 7.410 -7.410 -0.000) 10.480 2.231 ( 11.446 -11.446 -0.000) 16.187 3.679 ( -11.344 11.344 0.000) 16.042 3.731 ( 0.616 -0.616 -0.000) 0.871 3.805 ( -4.511 4.511 0.000) 6.380 3.931 ( 2.608 -2.608 -0.000) 3.688 4.250 ( 2.980 -2.980 -0.000) 4.215 4.427 ( 2.675 -2.675 -0.000) 3.783 4.517 ( 1.330 -1.330 -0.000) 1.882 4.870 ( 12.139 -12.139 -0.000) 17.166 6.512 ( 6.884 -6.884 -0.000) 9.736 6.551 ( 7.251 -7.251 -0.000) 10.254 6.859 ( -4.714 4.714 0.000) 6.667 7.494 ( 8.344 -8.344 -0.000) 11.800 7.572 ( 12.641 -12.641 -0.000) 17.877 8.393 ( -8.292 8.292 0.000) 11.727 10.941 ( 4.495 -4.495 -0.000) 6.356 11.033 ( 7.020 -7.020 -0.000) 9.927 11.087 ( 9.571 -9.571 -0.000) 13.536 12.280 ( 18.967 -18.967 -0.000) 26.824 13.019 ( -3.613 3.613 0.000) 5.109 13.040 ( -3.360 3.360 0.000) 4.752 13.108 ( 0.675 -0.675 -0.000) 0.955 13.761 ( -0.105 0.105 0.000) 0.148 13.782 ( 1.959 -1.959 -0.000) 2.771 15.548 ( -8.908 8.908 0.000) 12.598 15.611 ( -7.601 7.601 0.000) 10.750 16.009 ( -1.635 1.635 0.000) 2.312 16.222 ( 7.061 -7.061 -0.000) 9.986 17.019 ( 0.805 -0.805 -0.000) 1.139 17.033 ( 2.534 -2.534 -0.000) 3.583 17.061 ( 3.562 -3.562 -0.000) 5.038 19.375 ( -11.361 11.361 0.000) 16.067 19.620 ( -1.334 1.334 0.000) 1.887 19.849 ( 8.811 -8.811 -0.000) 12.460 21.318 ( 6.006 -6.006 -0.000) 8.494 22.332 ( 0.008 -0.008 -0.000) 0.011 24.241 ( -7.946 7.946 0.000) 11.238 ======================= Grid point 23 (16/47) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( -0.000 0.000 24.936) 24.936 1.292 ( -0.000 0.000 24.936) 24.936 2.250 ( -0.000 0.000 10.394) 10.394 2.250 ( -0.000 0.000 10.394) 10.394 2.279 ( -0.000 0.000 12.969) 12.969 2.372 ( -0.000 0.000 50.052) 50.052 3.511 ( 0.000 -0.000 -6.860) 6.860 3.981 ( 0.000 -0.000 -6.440) 6.440 4.037 ( -0.000 0.000 12.791) 12.791 4.037 ( -0.000 0.000 12.791) 12.791 4.236 ( 0.000 -0.000 -6.445) 6.445 4.236 ( 0.000 -0.000 -6.445) 6.445 4.306 ( -0.000 0.000 5.163) 5.163 5.129 ( -0.000 0.000 13.442) 13.442 6.556 ( 0.000 -0.000 -0.951) 0.951 6.556 ( 0.000 -0.000 -0.951) 0.951 6.804 ( 0.000 -0.000 -6.324) 6.324 7.603 ( -0.000 0.000 14.525) 14.525 7.603 ( -0.000 0.000 14.525) 14.525 8.189 ( 0.000 -0.000 -17.078) 17.078 11.067 ( -0.000 0.000 11.942) 11.942 11.067 ( -0.000 0.000 11.942) 11.942 11.566 ( -0.000 0.000 28.871) 28.871 12.746 ( -0.000 0.000 33.664) 33.664 13.074 ( -0.000 0.000 0.088) 0.088 13.083 ( 0.000 -0.000 -0.305) 0.305 13.083 ( 0.000 -0.000 -0.305) 0.305 13.743 ( 0.000 -0.000 -0.727) 0.727 13.840 ( -0.000 0.000 6.692) 6.692 15.258 ( 0.000 -0.000 -19.777) 19.777 15.574 ( 0.000 -0.000 -9.482) 9.482 15.951 ( 0.000 -0.000 -4.164) 4.164 15.951 ( 0.000 -0.000 -4.164) 4.164 17.001 ( 0.000 -0.000 -1.664) 1.664 17.166 ( -0.000 0.000 7.410) 7.410 17.166 ( -0.000 0.000 7.410) 7.410 19.419 ( 0.000 -0.000 -9.484) 9.484 19.419 ( 0.000 -0.000 -9.484) 9.484 20.196 ( -0.000 0.000 22.623) 22.623 21.376 ( -0.000 0.000 8.320) 8.320 22.321 ( 0.000 -0.000 -0.739) 0.739 24.061 ( 0.000 -0.000 -15.848) 15.848 ======================= Grid point 24 (17/47) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( -0.855 0.855 19.363) 19.401 1.571 ( -1.257 1.257 23.192) 23.260 2.286 ( 4.933 -4.933 12.731) 14.517 2.399 ( -2.811 2.811 10.521) 11.247 2.503 ( -3.708 3.708 11.502) 12.640 3.042 ( -11.085 11.085 42.000) 44.830 3.430 ( 3.594 -3.594 -0.433) 5.102 3.736 ( 10.477 -10.477 -6.222) 16.071 4.023 ( 7.483 -7.483 9.017) 13.903 4.165 ( 0.766 -0.766 -3.772) 3.924 4.182 ( -1.459 1.459 6.839) 7.143 4.351 ( -10.506 10.506 -0.521) 14.867 4.531 ( -9.380 9.380 7.478) 15.228 5.271 ( -1.093 1.093 9.403) 9.529 6.474 ( 2.694 -2.694 -10.448) 11.121 6.496 ( 0.537 -0.537 -8.998) 9.030 6.692 ( 3.704 -3.704 -6.168) 8.092 7.923 ( -12.857 12.857 17.398) 25.165 7.949 ( -0.094 0.094 -14.523) 14.524 8.034 ( -18.723 18.723 14.741) 30.305 11.213 ( 0.866 -0.866 14.542) 14.594 11.253 ( -2.048 2.048 15.974) 16.234 11.889 ( 1.303 -1.303 29.785) 29.842 12.929 ( 9.492 -9.492 -0.148) 13.424 12.952 ( 8.008 -8.008 -2.618) 11.624 13.140 ( -2.451 2.451 0.838) 3.566 13.196 ( -5.097 5.097 25.709) 26.700 13.754 ( -1.438 1.438 0.166) 2.040 13.970 ( -0.447 0.447 15.782) 15.795 15.014 ( 0.968 -0.968 -20.819) 20.864 15.385 ( 5.289 -5.289 -12.434) 14.510 15.977 ( -6.061 6.061 -3.651) 9.317 15.996 ( -7.572 7.572 -5.273) 11.937 16.972 ( -0.637 0.637 -4.819) 4.902 17.243 ( 1.135 -1.135 8.394) 8.546 17.254 ( 0.002 -0.002 7.504) 7.504 19.214 ( 6.938 -6.938 -10.360) 14.270 19.317 ( -0.914 0.914 -10.024) 10.107 20.457 ( 1.871 -1.871 26.279) 26.412 21.521 ( -3.987 3.987 8.510) 10.209 22.321 ( -1.271 1.271 -0.828) 1.979 23.827 ( 3.428 -3.428 -19.116) 19.721 ======================= Grid point 25 (18/47) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.732 ( 1.087 -1.087 11.681) 11.782 1.856 ( 0.464 -0.464 25.540) 25.548 2.319 ( 5.819 -5.819 14.207) 16.418 2.592 ( -5.444 5.444 7.201) 10.542 2.668 ( -1.027 1.027 8.439) 8.563 3.324 ( 5.548 -5.548 2.813) 8.336 3.448 ( 9.102 -9.102 -5.343) 13.937 3.665 ( -7.234 7.234 17.782) 20.515 3.988 ( 4.384 -4.384 6.932) 9.300 4.212 ( -7.705 7.705 11.530) 15.865 4.229 ( -2.091 2.091 -5.722) 6.440 4.649 ( -10.103 10.103 11.825) 18.547 4.807 ( -7.464 7.464 6.743) 12.525 5.366 ( 0.356 -0.356 5.035) 5.060 6.206 ( 8.098 -8.098 -15.229) 19.054 6.351 ( 1.335 -1.335 -12.096) 12.242 6.520 ( 6.047 -6.047 -3.789) 9.353 7.705 ( 1.148 -1.148 -18.416) 18.488 8.531 ( -24.249 24.249 15.346) 37.570 8.886 ( -33.765 33.765 21.432) 52.341 11.305 ( 4.845 -4.845 9.846) 11.996 11.460 ( 1.269 -1.269 15.206) 15.311 12.127 ( 3.867 -3.867 22.203) 22.867 12.614 ( 13.538 -13.538 -5.168) 19.831 12.660 ( 14.371 -14.371 -2.917) 20.532 13.216 ( -2.779 2.779 2.358) 4.583 13.560 ( -6.028 6.028 13.249) 15.755 13.811 ( -2.767 2.767 1.563) 4.214 14.167 ( 3.742 -3.742 22.257) 22.877 14.801 ( -1.649 1.649 -15.440) 15.615 15.104 ( 5.836 -5.836 -13.846) 16.120 16.120 ( -8.337 8.337 -6.224) 13.332 16.125 ( -9.681 9.681 -1.926) 13.826 16.932 ( -1.800 1.800 -6.047) 6.562 17.296 ( 3.106 -3.106 9.455) 10.425 17.309 ( 2.184 -2.184 5.672) 6.458 18.932 ( 6.317 -6.317 -12.462) 15.333 19.252 ( -2.772 2.772 -8.329) 9.206 20.666 ( 7.209 -7.209 28.686) 30.444 21.710 ( -3.863 3.863 7.823) 9.542 22.391 ( -6.296 6.296 0.017) 8.903 23.494 ( 5.915 -5.915 -21.437) 23.012 ======================= Grid point 26 (19/47) ======================= q-point: ( 0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.763 ( 4.272 -4.272 4.549) 7.562 2.097 ( 4.995 -4.995 27.649) 28.537 2.328 ( 7.227 -7.227 12.962) 16.507 2.750 ( 0.615 -0.615 6.560) 6.617 2.779 ( -3.994 3.994 5.342) 7.775 3.228 ( 5.905 -5.905 -3.866) 9.203 3.243 ( 3.276 -3.276 1.580) 4.895 3.767 ( 0.765 -0.765 0.304) 1.124 3.997 ( -1.281 1.281 1.819) 2.568 4.152 ( -0.152 0.152 -11.901) 11.903 4.712 ( -12.257 12.257 16.986) 24.269 4.994 ( -5.165 5.165 4.539) 8.600 5.034 ( -9.026 9.026 17.399) 21.580 5.345 ( 4.918 -4.918 1.221) 7.061 5.809 ( 12.019 -12.019 -11.665) 20.616 6.194 ( 0.084 -0.084 -12.313) 12.314 6.380 ( 3.953 -3.953 -0.152) 5.592 7.529 ( -2.639 2.639 -14.682) 15.149 9.281 ( -28.148 28.148 11.200) 41.353 9.894 ( -30.600 30.600 23.181) 49.093 11.130 ( 12.088 -12.088 -6.042) 18.131 11.382 ( 15.442 -15.442 -0.652) 21.848 12.207 ( 9.779 -9.779 10.997) 17.669 12.318 ( 8.514 -8.514 -1.650) 12.153 12.372 ( 6.801 -6.801 8.335) 12.728 13.288 ( -0.730 0.730 1.069) 1.486 13.715 ( -2.190 2.190 -2.188) 3.792 13.914 ( -3.155 3.155 5.268) 6.904 14.247 ( 6.331 -6.331 15.057) 17.517 14.776 ( -3.200 3.200 -2.821) 5.333 14.855 ( 2.521 -2.521 -12.635) 13.128 16.184 ( -3.972 3.972 -8.390) 10.097 16.348 ( -10.961 10.961 -0.140) 15.501 16.962 ( -4.432 4.432 0.914) 6.334 17.269 ( 5.641 -5.641 2.535) 8.370 17.317 ( 4.708 -4.708 10.113) 12.107 18.674 ( 2.148 -2.148 -16.364) 16.644 19.261 ( -4.558 4.558 -4.997) 8.156 20.769 ( 11.870 -11.870 27.942) 32.597 21.836 ( -0.041 0.041 6.734) 6.734 22.621 ( -12.861 12.861 2.154) 18.315 23.103 ( 6.755 -6.755 -22.317) 24.276 ======================= Grid point 27 (20/47) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.649 ( 7.770 -7.770 -0.197) 10.990 2.223 ( 10.350 -10.350 24.346) 28.407 2.288 ( 7.059 -7.059 8.973) 13.423 2.791 ( 2.313 -2.313 4.955) 5.937 2.838 ( 3.747 -3.747 4.053) 6.672 3.104 ( 1.831 -1.831 -2.109) 3.339 3.237 ( -2.905 2.905 -1.569) 4.397 3.789 ( -0.999 0.999 4.824) 5.027 3.994 ( 1.488 -1.488 -12.458) 12.635 4.066 ( -5.035 5.035 -3.096) 7.765 4.775 ( 5.295 -5.295 -8.523) 11.345 5.011 ( 13.588 -13.588 -10.695) 21.991 5.249 ( 4.536 -4.536 5.478) 8.436 5.384 ( -3.288 3.288 17.369) 17.981 5.714 ( -7.755 7.755 13.731) 17.573 6.104 ( -4.831 4.831 -10.905) 12.869 6.340 ( -0.401 0.401 -0.126) 0.581 7.517 ( -7.603 7.603 -7.915) 13.352 9.898 ( -11.503 11.503 6.306) 17.447 10.157 ( 27.937 -27.937 2.530) 39.589 10.892 ( 13.443 -13.443 -11.740) 22.343 11.230 ( -31.690 31.690 3.573) 44.958 11.936 ( 15.815 -15.815 1.374) 22.408 12.138 ( 7.568 -7.568 -2.485) 10.987 12.534 ( -1.219 1.219 18.642) 18.721 13.241 ( 2.084 -2.084 -6.158) 6.827 13.654 ( 1.152 -1.152 -7.870) 8.037 14.045 ( -0.705 0.705 7.718) 7.782 14.262 ( 8.428 -8.428 14.366) 18.667 14.745 ( -3.824 3.824 -8.339) 9.939 14.791 ( -3.129 3.129 -6.153) 7.578 16.116 ( -0.273 0.273 -10.373) 10.380 16.588 ( -9.644 9.644 1.243) 13.695 17.121 ( 8.274 -8.274 -0.531) 11.713 17.140 ( -3.238 3.238 12.384) 13.203 17.316 ( 4.562 -4.562 8.329) 10.535 18.491 ( -4.430 4.430 -19.577) 20.555 19.334 ( -5.098 5.098 -1.780) 7.426 20.761 ( 14.461 -14.461 23.344) 31.035 21.869 ( 3.317 -3.317 5.857) 7.503 22.707 ( 5.850 -5.850 -19.046) 20.765 22.993 ( -16.006 16.006 2.190) 22.741 ======================= Grid point 28 (21/47) ======================= q-point: (-0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( 9.709 -9.709 -1.792) 13.847 2.148 ( 15.712 -15.712 13.589) 26.046 2.225 ( 5.443 -5.443 4.743) 9.041 2.713 ( 6.903 -6.903 -0.208) 9.765 2.735 ( 6.260 -6.260 -0.621) 8.875 3.123 ( -3.817 3.817 0.775) 5.454 3.327 ( -5.332 5.332 0.750) 7.578 3.833 ( 7.858 -7.858 4.537) 12.004 3.842 ( 1.617 -1.617 -7.411) 7.756 4.139 ( -5.904 5.904 -4.657) 9.560 4.436 ( 15.520 -15.520 -0.814) 21.964 4.612 ( 6.360 -6.360 -12.528) 15.422 5.095 ( 11.356 -11.356 1.240) 16.108 5.493 ( 5.952 -5.952 7.655) 11.378 6.127 ( -12.561 12.561 9.726) 20.253 6.212 ( -11.262 11.262 -3.305) 16.267 6.399 ( -5.385 5.385 -0.586) 7.638 7.673 ( -10.750 10.750 -2.004) 15.334 9.350 ( 36.788 -36.788 -5.889) 52.359 9.583 ( 32.190 -32.190 -3.963) 45.696 10.927 ( -16.095 16.095 -3.461) 23.023 11.589 ( 14.423 -14.423 -1.848) 20.481 11.880 ( 9.562 -9.562 -1.331) 13.588 12.038 ( -27.459 27.459 5.197) 39.179 12.752 ( 1.013 -1.013 18.212) 18.268 13.106 ( -0.255 0.255 -11.258) 11.264 13.509 ( 5.195 -5.195 -6.528) 9.829 14.068 ( 3.890 -3.890 2.896) 6.218 14.111 ( 15.562 -15.562 7.230) 23.165 14.847 ( -9.643 9.643 -1.831) 13.759 14.871 ( -10.229 10.229 -4.304) 15.092 16.008 ( 0.397 -0.397 -7.322) 7.344 16.779 ( -2.845 2.845 4.343) 5.921 16.915 ( 5.707 -5.707 -4.575) 9.278 17.272 ( 5.677 -5.677 11.157) 13.746 17.311 ( 1.623 -1.623 4.335) 4.905 18.485 ( -12.711 12.711 -13.870) 22.705 19.434 ( -4.454 4.454 0.021) 6.299 20.640 ( 15.270 -15.270 14.106) 25.794 21.805 ( 6.796 -6.796 2.299) 9.882 22.432 ( 2.684 -2.684 -10.846) 11.491 23.384 ( -16.093 16.093 2.269) 22.872 ======================= Grid point 29 (22/47) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( 9.826 -9.826 -0.000) 13.895 1.836 ( 18.395 -18.395 -0.000) 26.015 2.148 ( 3.979 -3.979 -0.000) 5.628 2.522 ( 9.000 -9.000 -0.000) 12.728 2.570 ( 8.010 -8.010 -0.000) 11.327 3.255 ( -7.197 7.197 0.000) 10.179 3.382 ( 29.044 -29.044 -0.000) 41.074 3.475 ( -6.920 6.920 0.000) 9.787 3.770 ( 1.168 -1.168 -0.000) 1.651 4.190 ( 2.425 -2.425 -0.000) 3.430 4.298 ( 1.982 -1.982 -0.000) 2.803 4.450 ( -1.549 1.549 0.000) 2.190 4.820 ( 12.844 -12.844 -0.000) 18.164 5.354 ( 9.224 -9.224 -0.000) 13.045 6.418 ( -9.041 9.041 0.000) 12.786 6.444 ( -9.539 9.539 0.000) 13.491 6.557 ( -8.023 8.023 0.000) 11.346 7.916 ( -11.143 11.143 0.000) 15.759 8.515 ( 33.204 -33.204 -0.000) 46.957 8.768 ( 35.633 -35.633 -0.000) 50.393 11.176 ( -5.837 5.837 0.000) 8.255 11.285 ( 11.307 -11.307 -0.000) 15.991 11.597 ( 12.405 -12.405 -0.000) 17.543 12.602 ( -17.804 17.804 0.000) 25.179 12.849 ( -0.976 0.976 0.000) 1.380 13.076 ( -2.755 2.755 0.000) 3.896 13.231 ( 17.209 -17.209 -0.000) 24.338 13.856 ( 7.992 -7.992 -0.000) 11.303 13.971 ( 5.377 -5.377 -0.000) 7.605 15.079 ( -11.167 11.167 0.000) 15.792 15.118 ( -12.926 12.926 0.000) 18.280 15.961 ( -0.229 0.229 0.000) 0.323 16.636 ( 10.800 -10.800 -0.000) 15.273 16.951 ( -4.511 4.511 0.000) 6.380 17.206 ( 5.169 -5.169 -0.000) 7.309 17.257 ( 4.693 -4.693 -0.000) 6.637 18.739 ( -15.909 15.909 0.000) 22.498 19.522 ( -3.272 3.272 0.000) 4.628 20.388 ( 14.531 -14.531 -0.000) 20.551 21.640 ( 8.010 -8.010 -0.000) 11.327 22.345 ( 0.703 -0.703 -0.000) 0.994 23.739 ( -14.235 14.235 0.000) 20.131 ======================= Grid point 34 (23/47) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.744 ( -0.000 0.000 14.695) 14.695 1.744 ( -0.000 0.000 14.695) 14.695 2.509 ( -0.000 0.000 13.229) 13.229 2.509 ( -0.000 0.000 13.229) 13.229 2.598 ( -0.000 0.000 15.261) 15.261 3.427 ( -0.000 0.000 44.289) 44.289 3.509 ( -0.000 0.000 6.487) 6.487 3.804 ( 0.000 -0.000 -9.397) 9.397 4.074 ( 0.000 -0.000 -7.281) 7.281 4.074 ( 0.000 -0.000 -7.281) 7.281 4.369 ( -0.000 0.000 16.022) 16.022 4.369 ( -0.000 0.000 16.022) 16.022 4.398 ( -0.000 0.000 2.165) 2.165 5.334 ( -0.000 0.000 4.559) 4.559 6.381 ( 0.000 -0.000 -12.703) 12.703 6.381 ( 0.000 -0.000 -12.703) 12.703 6.669 ( 0.000 -0.000 -4.850) 4.850 7.748 ( 0.000 -0.000 -21.955) 21.955 7.939 ( -0.000 0.000 12.533) 12.533 7.939 ( -0.000 0.000 12.533) 12.533 11.446 ( -0.000 0.000 21.920) 21.920 11.446 ( -0.000 0.000 21.920) 21.920 12.260 ( -0.000 0.000 31.669) 31.669 13.051 ( 0.000 -0.000 -3.180) 3.180 13.051 ( 0.000 -0.000 -3.180) 3.180 13.085 ( -0.000 0.000 0.900) 0.900 13.363 ( -0.000 0.000 17.507) 17.507 13.745 ( -0.000 0.000 1.605) 1.605 14.236 ( -0.000 0.000 31.859) 31.859 14.782 ( 0.000 -0.000 -22.229) 22.229 15.292 ( 0.000 -0.000 -15.979) 15.979 15.852 ( 0.000 -0.000 -4.514) 4.514 15.852 ( 0.000 -0.000 -4.514) 4.514 16.885 ( 0.000 -0.000 -9.543) 9.543 17.344 ( -0.000 0.000 8.223) 8.223 17.344 ( -0.000 0.000 8.223) 8.223 19.185 ( 0.000 -0.000 -10.943) 10.943 19.185 ( 0.000 -0.000 -10.943) 10.943 20.773 ( -0.000 0.000 28.505) 28.505 21.575 ( -0.000 0.000 9.021) 9.021 22.298 ( 0.000 -0.000 -1.204) 1.204 23.632 ( 0.000 -0.000 -22.465) 22.465 ======================= Grid point 35 (24/47) ======================= q-point: ( 0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.865 ( 0.794 -0.794 8.185) 8.262 1.967 ( -7.470 7.470 11.501) 15.616 2.615 ( 4.157 -4.157 16.110) 17.149 2.660 ( 0.363 -0.363 13.247) 13.257 2.770 ( 0.101 -0.101 12.281) 12.282 3.536 ( 6.722 -6.722 9.388) 13.360 3.572 ( 8.298 -8.298 -8.546) 14.516 3.797 ( 2.805 -2.805 14.448) 14.983 4.063 ( -4.067 4.067 -9.091) 10.758 4.169 ( -9.983 9.983 17.261) 22.299 4.238 ( 9.080 -9.080 5.725) 14.059 4.626 ( -6.532 6.532 16.598) 18.996 4.706 ( -8.426 8.426 8.422) 14.592 5.374 ( -1.448 1.448 -0.639) 2.145 6.178 ( 4.374 -4.374 -14.783) 16.025 6.221 ( 0.525 -0.525 -14.429) 14.448 6.597 ( 3.117 -3.117 -1.088) 4.540 7.492 ( 0.359 -0.359 -21.920) 21.926 8.218 ( -14.586 14.586 8.346) 22.252 8.346 ( -25.175 25.175 8.782) 36.670 11.644 ( 5.963 -5.963 23.229) 24.712 11.706 ( 0.773 -0.773 23.655) 23.680 12.501 ( 7.328 -7.328 21.130) 23.534 12.845 ( 11.903 -11.903 -6.612) 18.086 12.900 ( 8.151 -8.151 -1.085) 11.579 13.160 ( -4.084 4.084 0.920) 5.848 13.573 ( -3.949 3.949 9.707) 11.199 13.798 ( -1.427 1.427 5.295) 5.667 14.517 ( 3.442 -3.442 -7.866) 9.250 14.635 ( -1.145 1.145 24.206) 24.260 15.040 ( 4.281 -4.281 -18.505) 19.470 15.889 ( -6.822 6.822 -3.741) 10.348 15.895 ( -7.532 7.532 -3.417) 11.187 16.777 ( -2.514 2.514 -13.149) 13.621 17.419 ( 1.340 -1.340 6.887) 7.143 17.425 ( 0.803 -0.803 7.541) 7.626 18.981 ( 7.079 -7.079 -9.985) 14.139 19.092 ( -2.265 2.265 -9.434) 9.963 21.085 ( 1.805 -1.805 29.147) 29.258 21.711 ( -3.445 3.445 8.091) 9.445 22.300 ( -1.628 1.628 -0.792) 2.435 23.334 ( 2.934 -2.934 -24.778) 25.123 ======================= Grid point 36 (25/47) ======================= q-point: ( 0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.887 ( 2.923 -2.923 3.168) 5.208 2.320 ( -10.844 10.844 13.576) 20.482 2.668 ( 7.858 -7.858 15.528) 19.095 2.776 ( 1.131 -1.131 10.661) 10.781 2.854 ( 1.701 -1.701 7.592) 7.964 3.314 ( 6.627 -6.627 -6.627) 11.479 3.395 ( 9.980 -9.980 -0.117) 14.114 3.823 ( 1.873 -1.873 5.524) 6.126 4.012 ( -1.088 1.088 -10.229) 10.344 4.102 ( 6.165 -6.165 2.127) 8.974 4.670 ( -9.282 9.282 19.329) 23.365 4.933 ( -5.558 5.558 6.582) 10.252 5.008 ( -10.439 10.439 16.912) 22.449 5.380 ( -1.394 1.394 -2.918) 3.522 5.882 ( 7.561 -7.561 -12.813) 16.688 6.049 ( 0.542 -0.542 -14.123) 14.144 6.517 ( 5.639 -5.639 3.972) 8.910 7.280 ( -2.590 2.590 -18.577) 18.935 8.752 ( -25.780 25.780 5.134) 36.819 9.185 ( -40.631 40.631 6.429) 57.820 11.604 ( 19.889 -19.889 15.187) 31.965 11.803 ( 14.180 -14.180 13.273) 24.049 12.452 ( 4.613 -4.613 6.913) 9.505 12.485 ( 10.297 -10.297 -7.078) 16.191 12.692 ( 13.011 -13.011 4.987) 19.064 13.262 ( -2.603 2.603 0.503) 3.715 13.707 ( -0.062 0.062 4.369) 4.370 13.935 ( -2.678 2.678 11.421) 12.032 14.359 ( -1.536 1.536 -9.760) 9.999 14.744 ( 2.898 -2.898 -18.344) 18.796 14.880 ( 5.606 -5.606 21.611) 23.019 16.013 ( -5.595 5.595 -2.817) 8.399 16.086 ( -11.422 11.422 -1.393) 16.214 16.771 ( -9.358 9.358 -7.726) 15.324 17.418 ( 4.410 -4.410 3.727) 7.265 17.471 ( 1.858 -1.858 5.931) 6.487 18.682 ( 9.553 -9.553 -9.224) 16.359 19.089 ( -5.044 5.044 -5.740) 9.155 21.287 ( 7.957 -7.957 24.869) 27.297 21.894 ( -3.568 3.568 9.399) 10.668 22.388 ( -7.637 7.637 -0.008) 10.800 22.965 ( 4.716 -4.716 -25.343) 26.206 ======================= Grid point 37 (26/47) ======================= q-point: (-0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.808 ( 5.939 -5.939 0.463) 8.412 2.585 ( 10.704 -10.704 7.766) 17.013 2.682 ( 0.573 -0.573 23.200) 23.214 2.862 ( -3.722 3.722 2.397) 5.784 2.888 ( 1.450 -1.450 4.420) 4.873 3.127 ( 5.837 -5.837 -13.103) 15.486 3.144 ( 3.944 -3.944 -2.884) 6.279 3.851 ( 1.405 -1.405 6.559) 6.853 3.906 ( 0.949 -0.949 -7.513) 7.632 4.025 ( 1.678 -1.678 -0.671) 2.465 4.795 ( 3.111 -3.111 -2.363) 4.994 5.102 ( 0.414 -0.414 -1.163) 1.302 5.426 ( 3.836 -3.836 8.397) 9.997 5.438 ( -10.487 10.487 16.893) 22.479 5.660 ( -3.500 3.500 -3.605) 6.123 5.886 ( -0.292 0.292 -14.354) 14.360 6.417 ( 6.544 -6.544 2.254) 9.525 7.242 ( -8.087 8.087 -8.783) 14.420 9.426 ( -29.267 29.267 2.665) 41.476 10.203 ( -41.467 41.467 5.536) 58.904 11.079 ( 30.709 -30.709 0.468) 43.431 11.350 ( 27.977 -27.977 -1.241) 39.584 12.275 ( 6.182 -6.182 -1.953) 8.958 12.328 ( 16.589 -16.589 2.023) 23.547 12.645 ( -3.846 3.846 10.782) 12.076 13.235 ( 2.967 -2.967 -4.616) 6.238 13.671 ( 4.056 -4.056 -0.503) 5.759 14.136 ( -1.131 1.131 12.976) 13.075 14.402 ( -6.066 6.066 0.875) 8.622 14.547 ( -2.759 2.759 -13.955) 14.490 14.842 ( 10.584 -10.584 4.662) 15.677 16.030 ( -0.407 0.407 -4.374) 4.411 16.347 ( -12.153 12.153 0.002) 17.187 17.034 ( -14.017 14.017 3.602) 20.147 17.306 ( 7.633 -7.633 0.830) 10.826 17.474 ( 2.703 -2.703 3.830) 5.412 18.376 ( 8.168 -8.168 -8.564) 14.380 19.179 ( -6.518 6.518 -1.994) 9.431 21.275 ( 12.348 -12.348 14.018) 22.394 22.036 ( 2.425 -2.425 12.004) 12.484 22.590 ( 3.074 -3.074 -21.211) 21.651 22.654 ( -13.886 13.886 0.543) 19.645 ======================= Grid point 39 (27/47) ======================= q-point: (-0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.641 ( 8.882 -8.882 -0.000) 12.561 2.407 ( 8.441 -8.441 -0.000) 11.937 2.601 ( 16.302 -16.302 -0.000) 23.055 2.849 ( 4.745 -4.745 -0.000) 6.710 2.852 ( 4.595 -4.595 -0.000) 6.498 3.080 ( 0.086 -0.086 -0.000) 0.121 3.151 ( -10.489 10.489 0.000) 14.834 3.833 ( 1.501 -1.501 -0.000) 2.122 3.938 ( -5.587 5.587 0.000) 7.902 3.982 ( 1.852 -1.852 -0.000) 2.619 4.655 ( 6.274 -6.274 -0.000) 8.873 4.855 ( 17.101 -17.101 -0.000) 24.184 5.314 ( 7.200 -7.200 -0.000) 10.182 5.677 ( 5.282 -5.282 -0.000) 7.470 5.889 ( -14.328 14.328 0.000) 20.263 5.915 ( -12.487 12.487 0.000) 17.660 6.326 ( 0.857 -0.857 -0.000) 1.212 7.415 ( -10.690 10.690 0.000) 15.118 9.966 ( -9.013 9.013 0.000) 12.746 10.168 ( 37.296 -37.296 -0.000) 52.744 10.754 ( 15.331 -15.331 -0.000) 21.681 11.285 ( -39.399 39.399 0.000) 55.719 11.942 ( 17.547 -17.547 -0.000) 24.815 12.098 ( 9.018 -9.018 -0.000) 12.753 12.856 ( -6.539 6.539 0.000) 9.247 13.067 ( 7.340 -7.340 -0.000) 10.381 13.569 ( 4.005 -4.005 -0.000) 5.664 14.174 ( 3.412 -3.412 -0.000) 4.825 14.539 ( 16.267 -16.267 -0.000) 23.005 14.609 ( -9.632 9.632 0.000) 13.621 14.618 ( -9.060 9.060 0.000) 12.813 15.989 ( 1.049 -1.049 -0.000) 1.483 16.605 ( -10.662 10.662 0.000) 15.079 17.112 ( 9.826 -9.826 -0.000) 13.896 17.318 ( -5.918 5.918 0.000) 8.369 17.436 ( 3.114 -3.114 -0.000) 4.404 18.216 ( -1.501 1.501 0.000) 2.122 19.313 ( -6.079 6.079 0.000) 8.597 21.055 ( 14.448 -14.448 -0.000) 20.433 21.996 ( 7.455 -7.455 -0.000) 10.543 22.398 ( 1.603 -1.603 -0.000) 2.267 23.022 ( -17.097 17.097 0.000) 24.179 ======================= Grid point 46 (28/47) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.945 ( -0.000 0.000 4.394) 4.394 1.945 ( -0.000 0.000 4.394) 4.394 2.815 ( -0.000 0.000 12.531) 12.531 2.815 ( -0.000 0.000 12.531) 12.531 2.942 ( -0.000 0.000 15.387) 15.387 3.565 ( 0.000 -0.000 -12.025) 12.025 3.763 ( -0.000 0.000 15.066) 15.066 3.919 ( 0.000 -0.000 -6.049) 6.049 3.919 ( 0.000 -0.000 -6.049) 6.049 4.311 ( -0.000 0.000 26.444) 26.444 4.370 ( -0.000 0.000 2.633) 2.633 4.725 ( -0.000 0.000 14.660) 14.660 4.725 ( -0.000 0.000 14.660) 14.660 5.308 ( 0.000 -0.000 -7.507) 7.507 6.066 ( 0.000 -0.000 -13.916) 13.916 6.066 ( 0.000 -0.000 -13.916) 13.916 6.640 ( -0.000 0.000 3.256) 3.256 7.250 ( 0.000 -0.000 -21.665) 21.665 8.114 ( -0.000 0.000 3.777) 3.777 8.114 ( -0.000 0.000 3.777) 3.777 11.994 ( -0.000 0.000 25.435) 25.435 11.994 ( -0.000 0.000 25.435) 25.435 12.864 ( -0.000 0.000 19.638) 19.638 12.910 ( 0.000 -0.000 -10.085) 10.085 12.910 ( 0.000 -0.000 -10.085) 10.085 13.109 ( -0.000 0.000 0.912) 0.912 13.630 ( -0.000 0.000 10.372) 10.372 13.882 ( -0.000 0.000 12.829) 12.829 14.302 ( 0.000 -0.000 -20.220) 20.220 14.863 ( 0.000 -0.000 -22.381) 22.381 15.100 ( -0.000 0.000 40.928) 40.928 15.763 ( 0.000 -0.000 -3.083) 3.083 15.763 ( 0.000 -0.000 -3.083) 3.083 16.548 ( 0.000 -0.000 -21.125) 21.125 17.511 ( -0.000 0.000 6.115) 6.115 17.511 ( -0.000 0.000 6.115) 6.115 18.964 ( 0.000 -0.000 -8.073) 8.073 18.964 ( 0.000 -0.000 -8.073) 8.073 21.414 ( -0.000 0.000 27.070) 27.070 21.755 ( -0.000 0.000 6.496) 6.496 22.288 ( -0.000 0.000 1.573) 1.573 23.078 ( 0.000 -0.000 -26.669) 26.669 ======================= Grid point 47 (29/47) ======================= q-point: ( 0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.962 ( 1.446 -1.446 1.586) 2.588 2.107 ( -11.029 11.029 2.366) 15.775 2.918 ( 1.160 -1.160 8.213) 8.375 2.929 ( 0.326 -0.326 8.264) 8.277 3.047 ( 5.759 -5.759 12.777) 15.152 3.352 ( 5.114 -5.114 -11.040) 13.198 3.669 ( 13.018 -13.018 -0.115) 18.411 3.891 ( -1.710 1.710 -5.011) 5.564 3.956 ( 0.880 -0.880 11.244) 11.313 4.206 ( 4.281 -4.281 -7.957) 9.999 4.753 ( -4.303 4.303 23.227) 24.011 4.910 ( -3.944 3.944 8.708) 10.341 4.954 ( -7.668 7.668 10.341) 14.984 5.228 ( -3.907 3.907 -12.229) 13.420 5.887 ( 4.013 -4.013 -9.045) 10.678 5.924 ( 0.656 -0.656 -9.695) 9.739 6.684 ( 2.553 -2.553 8.997) 9.695 7.028 ( -1.007 1.007 -18.374) 18.429 8.317 ( -15.340 15.340 1.565) 21.750 8.447 ( -26.325 26.325 1.509) 37.259 12.176 ( 9.488 -9.488 22.840) 26.490 12.231 ( 4.980 -4.980 21.614) 22.732 12.597 ( 9.985 -9.985 -9.823) 17.202 12.607 ( 11.855 -11.855 -15.195) 22.626 12.983 ( 7.286 -7.286 4.496) 11.242 13.179 ( -5.133 5.133 0.603) 7.285 13.783 ( -0.878 0.878 10.379) 10.453 14.072 ( -0.386 0.386 19.512) 19.519 14.129 ( -3.868 3.868 -15.618) 16.549 14.571 ( 2.150 -2.150 -23.060) 23.260 15.341 ( 11.749 -11.749 21.860) 27.457 15.838 ( -8.441 8.441 -1.445) 12.024 15.886 ( -7.037 7.037 6.146) 11.697 16.395 ( -10.237 10.237 -19.352) 24.168 17.537 ( 2.589 -2.589 3.046) 4.763 17.554 ( 0.999 -0.999 3.383) 3.666 18.808 ( 7.223 -7.223 -4.560) 11.187 18.932 ( -3.481 3.481 -4.130) 6.426 21.655 ( 3.435 -3.435 17.077) 17.755 21.864 ( -5.817 5.817 5.345) 9.810 22.341 ( -0.282 0.282 7.772) 7.783 22.755 ( 2.239 -2.239 -25.756) 25.950 ======================= Grid point 48 (30/47) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.916 ( 3.490 -3.490 -0.000) 4.936 2.451 ( -17.333 17.333 0.000) 24.512 2.902 ( 12.449 -12.449 -0.000) 17.606 2.942 ( 1.133 -1.133 -0.000) 1.602 2.973 ( 0.782 -0.782 -0.000) 1.106 3.202 ( 3.042 -3.042 -0.000) 4.302 3.326 ( 16.151 -16.151 -0.000) 22.841 3.877 ( 0.049 -0.049 -0.000) 0.069 3.986 ( 5.169 -5.169 -0.000) 7.310 4.054 ( 2.040 -2.040 -0.000) 2.885 4.863 ( 2.659 -2.659 -0.000) 3.761 5.061 ( -3.074 3.074 0.000) 4.347 5.255 ( -12.842 12.842 0.000) 18.161 5.354 ( -12.265 12.265 0.000) 17.345 5.698 ( 8.221 -8.221 -0.000) 11.626 5.834 ( 2.021 -2.021 -0.000) 2.858 6.622 ( 8.487 -8.487 -0.000) 12.003 7.005 ( -7.129 7.129 0.000) 10.082 8.802 ( -26.331 26.331 0.000) 37.238 9.243 ( -42.255 42.255 0.000) 59.758 11.830 ( 31.155 -31.155 -0.000) 44.060 11.959 ( 25.161 -25.161 -0.000) 35.583 12.360 ( 3.100 -3.100 -0.000) 4.384 12.531 ( -2.996 2.996 0.000) 4.237 12.761 ( 12.722 -12.722 -0.000) 17.991 13.247 ( -0.545 0.545 0.000) 0.770 13.782 ( 4.868 -4.868 -0.000) 6.885 14.205 ( -9.029 9.029 0.000) 12.769 14.284 ( 1.729 -1.729 -0.000) 2.445 14.331 ( -2.939 2.939 0.000) 4.157 15.163 ( 13.078 -13.078 -0.000) 18.496 15.992 ( -1.224 1.224 0.000) 1.731 16.069 ( -12.182 12.182 0.000) 17.228 16.661 ( -18.706 18.706 0.000) 26.455 17.461 ( 5.509 -5.509 -0.000) 7.791 17.541 ( 1.767 -1.767 -0.000) 2.499 18.569 ( 11.118 -11.118 -0.000) 15.724 19.021 ( -6.117 6.117 0.000) 8.651 21.595 ( 9.040 -9.040 -0.000) 12.784 22.107 ( -8.027 8.027 0.000) 11.352 22.461 ( -1.534 1.534 0.000) 2.170 22.473 ( 1.536 -1.536 -0.000) 2.173 ======================= Grid point 60 (31/47) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.987 ( -0.000 0.000 0.000) 0.000 1.987 ( -0.000 0.000 0.000) 0.000 2.974 ( -0.000 0.000 0.000) 0.000 2.974 ( -0.000 0.000 0.000) 0.000 3.273 ( 0.000 -0.000 -14.131) 14.131 3.273 ( -0.000 0.000 14.131) 14.131 3.841 ( -0.000 0.000 0.000) 0.000 3.841 ( -0.000 0.000 0.000) 0.000 4.111 ( 0.000 -0.000 -14.627) 14.627 4.111 ( -0.000 0.000 14.627) 14.627 4.921 ( -0.000 0.000 0.000) 0.000 4.921 ( -0.000 0.000 0.000) 0.000 4.977 ( 0.000 -0.000 -22.409) 22.409 4.977 ( -0.000 0.000 22.409) 22.409 5.876 ( -0.000 0.000 0.000) 0.000 5.876 ( -0.000 0.000 0.000) 0.000 6.837 ( 0.000 -0.000 -14.366) 14.366 6.837 ( -0.000 0.000 14.366) 14.366 8.149 ( -0.000 0.000 0.000) 0.000 8.149 ( -0.000 0.000 0.000) 0.000 12.421 ( 0.000 -0.000 -0.000) 0.000 12.421 ( 0.000 -0.000 -0.000) 0.000 12.667 ( -0.000 0.000 0.000) 0.000 12.667 ( -0.000 0.000 0.000) 0.000 13.096 ( 0.000 -0.000 -3.320) 3.320 13.096 ( -0.000 0.000 3.320) 3.320 13.906 ( 0.000 -0.000 -15.016) 15.016 13.906 ( -0.000 0.000 15.016) 15.016 14.326 ( 0.000 -0.000 -24.479) 24.479 14.326 ( -0.000 0.000 24.479) 24.479 15.727 ( -0.000 0.000 0.000) 0.000 15.727 ( -0.000 0.000 0.000) 0.000 15.940 ( 0.000 -0.000 -33.245) 33.245 15.940 ( -0.000 0.000 33.245) 33.245 17.585 ( -0.000 0.000 0.000) 0.000 17.585 ( -0.000 0.000 0.000) 0.000 18.867 ( -0.000 0.000 0.000) 0.000 18.867 ( -0.000 0.000 0.000) 0.000 21.805 ( 0.000 -0.000 -4.984) 4.984 21.805 ( -0.000 0.000 4.984) 4.984 22.512 ( 0.000 -0.000 -20.918) 20.918 22.512 ( -0.000 0.000 20.918) 20.918 ======================= Grid point 132 (32/47) ======================= q-point: ( 0.30 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( -0.000 -6.300 25.126) 25.904 1.460 ( -0.000 13.854 22.175) 26.147 2.134 ( -0.000 -2.809 8.685) 9.128 2.335 ( -0.000 7.005 9.982) 12.195 2.394 ( -0.000 6.911 13.709) 15.353 2.731 ( -0.000 26.231 37.677) 45.909 3.434 ( 0.000 -6.700 -7.214) 9.845 3.701 ( 0.000 -14.001 -4.956) 14.852 3.845 ( -0.000 -8.152 8.231) 11.585 4.097 ( -0.000 4.125 9.857) 10.686 4.257 ( 0.000 2.260 -2.558) 3.414 4.426 ( 0.000 6.654 -6.845) 9.546 4.537 ( -0.000 12.403 7.956) 14.735 5.177 ( -0.000 5.149 12.618) 13.628 6.545 ( 0.000 -2.272 -5.087) 5.571 6.566 ( 0.000 -1.489 -6.179) 6.356 6.729 ( 0.000 -6.272 -6.531) 9.055 7.842 ( -0.000 20.817 20.586) 29.277 7.982 ( -0.000 30.880 22.244) 38.058 8.129 ( 0.000 -4.825 -14.633) 15.408 11.115 ( -0.000 4.494 11.894) 12.715 11.116 ( -0.000 5.046 5.459) 7.434 11.551 ( -0.000 -2.015 26.574) 26.650 12.846 ( -0.000 8.472 22.344) 23.896 12.919 ( 0.000 -10.582 -5.420) 11.889 12.997 ( -0.000 -4.531 6.471) 7.900 13.115 ( 0.000 -0.423 -0.014) 0.424 13.764 ( -0.000 1.826 0.598) 1.922 13.872 ( -0.000 3.333 6.974) 7.729 15.216 ( 0.000 -3.787 -18.752) 19.131 15.434 ( 0.000 -11.656 -9.647) 15.130 15.957 ( 0.000 0.382 -3.002) 3.026 16.244 ( -0.000 20.911 -3.081) 21.137 17.006 ( 0.000 -0.414 -2.250) 2.288 17.160 ( -0.000 -0.059 7.809) 7.809 17.180 ( -0.000 1.795 6.555) 6.796 19.158 ( 0.000 -19.248 -8.792) 21.161 19.487 ( 0.000 4.654 -9.157) 10.272 20.212 ( -0.000 2.513 21.910) 22.054 21.470 ( -0.000 6.928 7.699) 10.357 22.329 ( -0.000 0.637 -0.355) 0.729 23.979 ( 0.000 -7.315 -15.458) 17.102 ======================= Grid point 133 (33/47) ======================= q-point: ( 0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.421 ( -3.031 -6.519 23.438) 24.516 1.797 ( 8.640 14.194 17.719) 24.292 2.187 ( 3.310 -1.838 9.433) 10.165 2.543 ( -2.542 8.233 8.565) 12.150 2.595 ( -1.774 5.241 7.974) 9.706 3.278 ( 2.024 -8.334 -2.529) 8.941 3.452 ( -7.482 20.435 27.620) 35.163 3.481 ( 4.614 -8.468 -4.255) 10.540 3.875 ( -2.518 -3.970 7.348) 8.723 4.206 ( 1.897 0.916 -0.758) 2.239 4.221 ( 1.911 3.778 5.170) 6.683 4.527 ( -13.551 4.236 -0.324) 14.202 4.804 ( -1.194 13.661 10.256) 17.124 5.345 ( 3.330 5.825 8.582) 10.894 6.357 ( 5.519 -7.922 -13.297) 16.433 6.425 ( -1.182 -6.561 -10.504) 12.441 6.553 ( 3.491 -7.670 -5.815) 10.239 7.863 ( 0.174 -6.242 -15.655) 16.855 8.496 ( -8.512 35.651 23.826) 43.717 8.751 ( -13.769 39.402 28.090) 50.311 11.174 ( -2.803 -4.545 -1.499) 5.546 11.344 ( -0.920 7.003 14.874) 16.466 11.818 ( -2.195 -3.540 24.497) 24.848 12.599 ( 8.524 -20.595 -11.997) 25.313 12.777 ( 13.714 -4.679 -0.979) 14.523 13.141 ( -6.952 -1.716 0.112) 7.162 13.353 ( -5.818 8.341 21.574) 23.851 13.834 ( 0.149 6.539 3.700) 7.515 14.013 ( 2.410 3.173 12.860) 13.463 14.966 ( -0.805 -3.476 -17.822) 18.176 15.168 ( 0.637 -12.985 -10.921) 16.979 15.992 ( -9.700 0.708 -2.648) 10.080 16.451 ( 2.789 23.339 -2.704) 23.661 16.959 ( -2.276 -2.867 -4.754) 6.000 17.219 ( 5.918 -0.302 9.205) 10.947 17.266 ( 1.833 1.587 5.449) 5.964 18.873 ( -7.465 -19.510 -9.789) 23.069 19.419 ( 1.772 4.885 -9.918) 11.197 20.444 ( 10.879 2.665 24.809) 27.220 21.652 ( -1.839 6.812 7.674) 10.424 22.369 ( -5.673 2.741 0.339) 6.310 23.676 ( 2.997 -10.015 -18.160) 20.954 ======================= Grid point 134 (34/47) ======================= q-point: ( 0.50 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.627 ( -1.085 -4.989 19.650) 20.302 1.963 ( 15.049 9.571 12.556) 21.812 2.234 ( 7.378 -0.680 11.694) 13.844 2.719 ( 1.981 4.020 6.275) 7.711 2.736 ( -1.252 5.341 5.939) 8.085 3.156 ( 0.528 -7.017 -0.139) 7.038 3.306 ( 5.199 -3.692 -2.713) 6.929 3.778 ( 1.230 2.552 1.335) 3.132 3.956 ( -5.591 1.048 2.487) 6.208 4.192 ( -5.415 -4.762 -6.684) 9.833 4.520 ( -10.430 16.996 20.660) 28.714 4.789 ( -13.888 4.679 10.074) 17.783 5.051 ( 1.839 11.762 7.408) 14.022 5.389 ( 10.014 1.887 3.465) 10.763 5.972 ( 13.723 -12.363 -14.533) 23.503 6.246 ( -3.938 -7.454 -10.154) 13.197 6.398 ( 2.611 -3.994 -3.083) 5.681 7.648 ( -2.986 -4.134 -13.682) 14.602 9.299 ( -11.637 41.038 19.507) 46.905 9.679 ( -15.621 31.330 30.736) 46.586 10.999 ( -6.469 -18.614 -12.773) 23.484 11.537 ( 9.441 7.157 3.262) 12.288 12.011 ( 6.132 -15.477 7.011) 18.063 12.122 ( -2.625 -13.836 3.247) 14.452 12.549 ( 20.305 -1.001 0.684) 20.341 13.222 ( -6.679 -0.629 1.843) 6.957 13.642 ( -9.441 1.228 5.766) 11.130 13.949 ( 2.710 8.219 1.672) 8.814 14.139 ( 10.447 1.490 16.442) 19.537 14.812 ( -4.805 -1.017 -9.294) 10.512 14.927 ( -1.318 -8.684 -9.731) 13.108 16.105 ( -13.805 0.305 -3.032) 14.137 16.590 ( 6.359 16.520 -5.699) 18.596 16.928 ( -4.892 -0.264 -2.084) 5.324 17.225 ( 9.489 -2.812 10.107) 14.146 17.277 ( 6.085 -0.359 3.943) 7.260 18.694 ( -13.445 -12.331 -11.112) 21.361 19.352 ( -0.519 3.465 -8.779) 9.452 20.579 ( 19.366 1.334 25.859) 32.334 21.792 ( 1.438 3.519 5.921) 7.036 22.554 ( -14.240 7.560 2.804) 16.364 23.300 ( 4.527 -11.365 -19.627) 23.127 ======================= Grid point 135 (35/47) ======================= q-point: (-0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.727 ( 8.745 0.000 8.745) 12.367 1.991 ( 13.511 -0.000 13.511) 19.107 2.255 ( 11.184 0.000 11.184) 15.817 2.768 ( 5.117 -0.000 5.117) 7.236 2.804 ( 4.208 0.000 4.208) 5.951 3.120 ( -0.649 0.000 -0.649) 0.918 3.236 ( 1.228 0.000 1.228) 1.736 3.760 ( 0.144 0.000 0.144) 0.204 4.082 ( -4.103 0.000 -4.103) 5.803 4.084 ( -7.894 -0.000 -7.894) 11.164 4.853 ( -1.346 -0.000 -1.346) 1.904 5.141 ( 3.580 -0.000 3.580) 5.063 5.176 ( 3.008 -0.000 3.008) 4.254 5.222 ( 4.987 0.000 4.987) 7.052 5.632 ( 6.127 0.000 6.127) 8.665 6.167 ( -8.047 0.000 -8.047) 11.380 6.345 ( 0.680 0.000 0.680) 0.961 7.561 ( -8.758 0.000 -8.758) 12.386 9.903 ( 4.801 -0.000 4.801) 6.790 10.082 ( 7.674 0.000 7.674) 10.852 10.945 ( -7.214 -0.000 -7.214) 10.202 11.217 ( -9.197 0.000 -9.197) 13.006 11.900 ( 7.825 0.000 7.825) 11.066 12.272 ( 9.460 0.000 9.460) 13.378 12.357 ( 7.286 0.000 7.286) 10.305 13.275 ( -1.252 0.000 -1.252) 1.770 13.740 ( -3.771 -0.000 -3.771) 5.333 13.970 ( 1.207 0.000 1.207) 1.708 14.178 ( 12.756 0.000 12.756) 18.040 14.799 ( -6.015 0.000 -6.015) 8.507 14.827 ( -3.538 0.000 -3.538) 5.003 16.183 ( -8.607 0.000 -8.607) 12.172 16.586 ( -2.196 -0.000 -2.196) 3.106 16.979 ( 0.674 0.000 0.674) 0.953 17.188 ( 4.979 0.000 4.979) 7.042 17.258 ( 9.456 0.000 9.456) 13.373 18.641 ( -13.413 0.000 -13.413) 18.968 19.323 ( -5.055 0.000 -5.055) 7.149 20.622 ( 24.159 0.000 24.159) 34.166 21.834 ( 3.931 0.000 3.931) 5.559 22.849 ( -5.530 -0.000 -5.530) 7.821 22.948 ( -8.706 0.000 -8.706) 12.312 ======================= Grid point 144 (36/47) ======================= q-point: ( 0.40 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.730 ( -0.000 -2.780 20.229) 20.420 1.876 ( -0.000 11.279 13.943) 17.934 2.373 ( -0.000 -7.530 12.772) 14.826 2.578 ( -0.000 5.706 12.194) 13.463 2.640 ( -0.000 1.814 10.358) 10.516 3.402 ( 0.000 -9.322 3.722) 10.038 3.540 ( -0.000 9.783 28.940) 30.549 3.581 ( 0.000 -11.984 -5.450) 13.165 4.054 ( -0.000 -6.593 10.864) 12.708 4.164 ( 0.000 1.389 -8.016) 8.136 4.214 ( -0.000 5.537 1.397) 5.711 4.440 ( -0.000 5.274 12.648) 13.703 4.738 ( -0.000 15.918 9.239) 18.405 5.378 ( -0.000 4.239 4.772) 6.383 6.328 ( 0.000 -4.988 -13.913) 14.780 6.328 ( 0.000 -4.831 -13.027) 13.894 6.597 ( 0.000 -6.106 -4.276) 7.454 7.713 ( 0.000 -3.025 -20.173) 20.399 8.302 ( -0.000 30.939 16.032) 34.846 8.422 ( -0.000 39.507 14.796) 42.186 11.330 ( -0.000 -11.129 14.202) 18.043 11.491 ( -0.000 4.018 21.621) 21.991 12.167 ( -0.000 -7.744 26.259) 27.377 12.771 ( 0.000 -20.429 -8.129) 21.987 12.934 ( 0.000 -4.858 1.931) 5.228 13.109 ( 0.000 -2.276 -0.539) 2.339 13.467 ( -0.000 4.718 15.580) 16.278 13.794 ( -0.000 5.427 2.186) 5.851 14.238 ( -0.000 1.328 28.959) 28.989 14.769 ( 0.000 -1.259 -20.501) 20.539 15.163 ( 0.000 -10.372 -14.853) 18.116 15.877 ( 0.000 2.136 -4.196) 4.708 16.154 ( -0.000 23.488 -4.059) 23.837 16.896 ( 0.000 -0.288 -8.154) 8.159 17.335 ( -0.000 -0.196 7.032) 7.035 17.340 ( -0.000 -0.185 7.830) 7.833 18.971 ( 0.000 -17.560 -7.859) 19.238 19.248 ( 0.000 4.900 -11.765) 12.744 20.777 ( -0.000 0.650 28.037) 28.045 21.653 ( -0.000 6.270 8.358) 10.448 22.314 ( -0.000 1.371 -0.918) 1.650 23.560 ( 0.000 -6.403 -21.975) 22.889 ======================= Grid point 145 (37/47) ======================= q-point: ( 0.50 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.896 ( 5.601 0.722 14.688) 15.736 2.142 ( 0.380 7.045 15.325) 16.871 2.445 ( -0.808 -4.923 12.715) 13.658 2.722 ( 2.323 3.261 7.276) 8.304 2.782 ( 0.492 3.468 9.741) 10.352 3.277 ( 1.708 -12.100 -1.032) 12.263 3.404 ( 6.133 -8.060 -0.820) 10.161 3.756 ( -2.975 -0.132 1.698) 3.428 4.039 ( 2.834 -5.268 -1.919) 6.282 4.116 ( -0.256 -2.354 -0.699) 2.469 4.492 ( -4.055 16.368 21.884) 27.627 4.724 ( -12.347 4.212 14.251) 19.321 5.005 ( 0.942 14.177 7.695) 16.159 5.446 ( 3.051 4.940 0.059) 5.806 6.033 ( 7.137 -8.130 -14.610) 18.179 6.148 ( -3.438 -6.334 -13.788) 15.558 6.482 ( 3.410 -6.270 0.671) 7.169 7.468 ( -2.004 -2.069 -19.153) 19.368 8.901 ( -4.477 43.453 11.870) 45.267 9.222 ( -23.051 48.844 13.062) 55.567 11.220 ( 0.679 -31.041 6.611) 31.744 11.736 ( 8.693 0.320 17.001) 19.097 12.299 ( 3.176 -11.577 10.152) 15.721 12.347 ( 0.478 -23.432 -1.872) 23.512 12.812 ( 19.317 -2.249 2.535) 19.612 13.165 ( -10.564 -2.140 2.020) 10.966 13.646 ( -2.856 1.075 8.843) 9.355 13.901 ( 1.105 7.772 3.110) 8.444 14.452 ( 10.867 -1.364 6.214) 12.592 14.670 ( -6.460 1.526 7.130) 9.742 14.879 ( -0.560 -8.925 -14.861) 17.344 15.916 ( -9.870 2.232 -4.340) 11.010 16.370 ( 4.665 24.277 -3.458) 24.962 16.821 ( -6.025 -0.193 -7.373) 9.524 17.377 ( 3.538 -1.727 4.409) 5.911 17.403 ( 1.832 -0.787 6.581) 6.876 18.704 ( 0.383 -15.976 -5.392) 16.866 19.177 ( -2.109 4.440 -11.022) 12.068 21.044 ( 9.442 -0.858 28.034) 29.593 21.823 ( -0.965 5.751 7.531) 9.525 22.369 ( -7.567 4.412 -0.268) 8.763 23.207 ( 2.411 -8.339 -23.616) 25.161 ======================= Grid point 146 (38/47) ======================= q-point: ( 0.60 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.924 ( 14.785 4.984 5.148) 16.430 2.319 ( 2.217 -9.719 20.580) 22.867 2.537 ( 8.257 -1.056 13.487) 15.849 2.826 ( -3.677 5.128 2.307) 6.718 2.891 ( 4.803 3.400 7.642) 9.645 3.131 ( 0.181 -6.742 -2.878) 7.333 3.226 ( 2.768 -5.875 -6.579) 9.245 3.772 ( -1.660 -1.451 0.717) 2.318 3.946 ( -2.460 -2.646 -5.696) 6.745 4.073 ( 3.945 -0.084 0.909) 4.049 4.825 ( -1.242 3.112 3.934) 5.168 5.128 ( -6.374 11.896 12.208) 18.198 5.189 ( -4.865 3.360 9.253) 10.980 5.396 ( 8.515 -3.325 0.095) 9.142 5.749 ( 6.534 -1.050 -4.568) 8.042 5.980 ( -6.414 -4.926 -13.399) 15.651 6.409 ( 5.591 -2.786 3.671) 7.245 7.328 ( -8.473 1.287 -13.919) 16.346 9.593 ( -8.448 45.736 7.430) 47.099 10.194 ( -23.970 39.629 14.516) 48.536 10.802 ( -0.216 -37.185 -2.763) 37.288 11.335 ( 16.635 -35.337 -16.444) 42.378 12.169 ( 7.458 -6.332 12.768) 16.086 12.481 ( -0.288 2.343 16.319) 16.489 12.544 ( 20.439 -3.642 -1.806) 20.839 13.238 ( -4.052 -2.209 -1.920) 4.999 13.730 ( 4.124 1.111 2.332) 4.866 14.000 ( -0.662 2.133 6.783) 7.141 14.383 ( 1.185 0.572 1.014) 1.662 14.655 ( -4.322 -3.142 -12.095) 13.223 14.832 ( 6.828 -0.106 9.147) 11.415 16.001 ( -10.739 -0.405 -6.194) 12.404 16.473 ( 2.553 12.976 -3.451) 13.668 16.925 ( -11.858 2.903 1.277) 12.275 17.315 ( 6.698 -3.415 2.094) 7.805 17.429 ( 3.453 -1.325 5.286) 6.452 18.494 ( 3.295 -5.586 -6.789) 9.389 19.170 ( -8.088 1.952 -6.571) 10.602 21.153 ( 18.499 -3.304 23.468) 30.065 21.935 ( 2.459 0.547 7.470) 7.884 22.602 ( -17.280 10.342 1.369) 20.184 22.816 ( 3.117 -8.398 -23.005) 24.688 ======================= Grid point 147 (39/47) ======================= q-point: (-0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.807 ( 21.164 5.156 0.654) 21.793 2.343 ( 5.899 -11.106 13.868) 18.720 2.493 ( 12.613 -7.795 6.921) 16.363 2.835 ( 2.514 -6.060 -1.649) 6.765 2.884 ( 9.092 -3.392 3.484) 10.311 3.092 ( -1.112 2.902 -0.639) 3.173 3.205 ( -6.069 9.276 -2.875) 11.452 3.788 ( -4.170 -2.935 -1.510) 5.319 3.929 ( -1.294 4.195 0.378) 4.406 4.058 ( 2.488 2.398 -0.784) 3.543 4.732 ( 10.357 -3.568 -4.703) 11.922 4.922 ( 17.780 -13.869 -9.176) 24.344 5.272 ( 4.924 -9.241 3.230) 10.958 5.537 ( -3.982 -0.778 13.065) 13.680 5.857 ( -8.552 7.412 7.431) 13.539 5.951 ( -12.459 9.004 -9.516) 18.080 6.372 ( 4.025 2.447 0.848) 4.786 7.390 ( -14.377 5.078 -5.089) 16.074 9.966 ( 17.158 -40.320 3.944) 43.996 10.113 ( 14.368 -4.491 -3.701) 15.502 10.632 ( -6.460 -12.170 -10.285) 17.194 11.298 ( -32.194 39.832 4.728) 51.434 12.037 ( 21.911 -5.357 4.687) 23.039 12.250 ( 18.927 0.350 -3.312) 19.218 12.748 ( -1.991 4.192 17.618) 18.219 13.151 ( 2.854 -2.215 -9.550) 10.210 13.644 ( 8.576 0.376 -2.893) 9.058 14.077 ( -0.890 -6.483 5.552) 8.582 14.449 ( 0.580 -0.500 10.236) 10.265 14.655 ( -5.659 5.762 -4.445) 9.219 14.732 ( 6.877 0.273 -6.338) 9.356 15.980 ( -4.105 -3.120 -6.469) 8.272 16.616 ( -7.021 7.943 2.493) 10.891 16.957 ( -3.905 -16.313 -1.798) 16.870 17.322 ( 1.018 4.645 5.662) 7.394 17.415 ( 4.604 -1.974 3.552) 6.141 18.383 ( 3.288 9.580 -7.887) 12.837 19.244 ( -11.440 -0.631 -1.825) 11.602 21.082 ( 23.023 -4.880 13.538) 27.150 21.946 ( 5.568 -5.057 5.958) 9.595 22.482 ( 1.721 -5.365 -15.421) 16.418 22.969 ( -20.758 12.822 1.504) 24.445 ======================= Grid point 148 (40/47) ======================= q-point: (-0.20 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( 23.828 5.092 -0.000) 24.366 2.206 ( 13.201 -17.414 -0.000) 21.852 2.296 ( 8.729 -1.136 -0.000) 8.802 2.717 ( 4.971 -5.626 -0.000) 7.508 2.729 ( 10.042 -6.895 -0.000) 12.181 3.173 ( -0.743 8.633 0.000) 8.665 3.358 ( -3.806 8.903 0.000) 9.683 3.746 ( 2.247 -6.213 -0.000) 6.607 3.970 ( 12.875 0.381 -0.000) 12.881 4.097 ( -8.868 6.557 0.000) 11.029 4.460 ( 16.109 -15.745 -0.000) 22.526 4.546 ( 10.086 -4.206 -0.000) 10.928 5.077 ( 9.389 -13.817 -0.000) 16.706 5.519 ( 4.488 -7.719 -0.000) 8.929 6.160 ( -15.067 9.929 0.000) 18.044 6.167 ( -12.777 9.551 0.000) 15.952 6.427 ( -2.457 7.967 0.000) 8.337 7.608 ( -16.186 6.629 0.000) 17.491 9.196 ( 25.146 -45.858 -0.000) 52.300 9.445 ( 23.470 -45.858 -0.000) 51.515 10.935 ( -11.208 22.188 0.000) 24.858 11.627 ( 17.315 -8.139 -0.000) 19.133 12.026 ( 21.745 2.426 -0.000) 21.879 12.160 ( -19.011 33.409 0.000) 38.439 12.928 ( 7.151 -3.888 -0.000) 8.140 13.005 ( -3.367 6.323 0.000) 7.164 13.523 ( 9.497 -1.278 -0.000) 9.583 13.993 ( 2.068 -11.099 -0.000) 11.290 14.312 ( 26.248 -5.360 -0.000) 26.790 14.720 ( -16.709 3.331 0.000) 17.038 14.894 ( -11.195 12.810 0.000) 17.012 15.937 ( -2.310 -2.943 -0.000) 3.741 16.719 ( -1.280 -23.973 -0.000) 24.007 16.816 ( -7.310 7.151 0.000) 10.226 17.347 ( 5.337 -0.833 -0.000) 5.401 17.364 ( 4.469 -2.784 -0.000) 5.265 18.513 ( -3.897 20.788 0.000) 21.150 19.348 ( -11.327 -2.593 0.000) 11.620 20.834 ( 24.287 -5.518 -0.000) 24.906 21.819 ( 7.848 -8.107 -0.000) 11.283 22.354 ( 0.038 -2.080 -0.000) 2.081 23.352 ( -20.322 12.227 0.000) 23.717 ======================= Grid point 155 (41/47) ======================= q-point: ( 0.50 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.034 ( -0.000 7.132 7.164) 10.109 2.069 ( -0.000 10.699 4.236) 11.508 2.707 ( -0.000 -9.790 16.190) 18.920 2.857 ( -0.000 3.423 10.996) 11.517 2.879 ( -0.000 -4.444 11.068) 11.927 3.381 ( 0.000 -12.677 -8.030) 15.006 3.608 ( 0.000 -10.907 6.942) 12.929 3.767 ( 0.000 -7.446 -2.651) 7.903 3.989 ( 0.000 1.456 -3.809) 4.078 4.230 ( 0.000 -6.333 -0.307) 6.340 4.556 ( -0.000 15.352 26.311) 30.463 4.771 ( -0.000 3.388 15.043) 15.420 4.939 ( -0.000 13.840 8.758) 16.379 5.364 ( 0.000 4.907 -6.411) 8.074 6.001 ( 0.000 -5.741 -13.933) 15.069 6.022 ( 0.000 -3.922 -13.194) 13.764 6.592 ( -0.000 -3.916 4.791) 6.187 7.243 ( 0.000 -0.710 -21.109) 21.121 8.541 ( -0.000 36.322 6.101) 36.831 8.612 ( -0.000 41.553 3.182) 41.675 11.725 ( 0.000 -27.457 19.948) 33.939 12.019 ( -0.000 0.310 23.397) 23.399 12.543 ( 0.000 -26.998 -12.344) 29.686 12.570 ( 0.000 -10.923 7.140) 13.049 13.027 ( -0.000 2.099 5.274) 5.677 13.095 ( 0.000 -3.987 -0.498) 4.018 13.715 ( -0.000 4.674 10.124) 11.151 13.909 ( -0.000 3.199 10.609) 11.081 14.333 ( 0.000 2.130 -18.164) 18.288 14.772 ( 0.000 -7.030 -20.045) 21.242 14.994 ( -0.000 -4.743 33.532) 33.866 15.769 ( 0.000 1.251 -5.800) 5.934 16.104 ( -0.000 24.072 0.834) 24.086 16.630 ( 0.000 4.925 -15.583) 16.343 17.476 ( -0.000 -2.549 5.196) 5.787 17.489 ( -0.000 -1.963 5.032) 5.402 18.832 ( 0.000 -10.944 -3.920) 11.625 18.993 ( 0.000 2.468 -10.320) 10.611 21.415 ( -0.000 0.014 27.646) 27.646 21.819 ( -0.000 5.406 5.931) 8.026 22.302 ( -0.000 1.305 0.754) 1.507 23.018 ( 0.000 -5.254 -26.011) 26.536 ======================= Grid point 156 (42/47) ======================= q-point: ( 0.60 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.049 ( 14.629 8.810 2.044) 17.199 2.414 ( -16.751 15.015 5.584) 23.178 2.760 ( 2.080 -12.184 15.569) 19.878 2.885 ( 5.605 -5.961 6.390) 10.382 2.958 ( 1.262 0.865 2.418) 2.861 3.166 ( -1.877 -9.914 -7.181) 12.385 3.385 ( 14.595 -11.547 -1.908) 18.708 3.736 ( -10.871 -7.887 -2.896) 13.739 3.977 ( 4.820 -0.745 3.765) 6.161 4.135 ( 3.866 -1.324 -2.640) 4.865 4.879 ( 5.430 4.930 10.095) 12.478 5.075 ( -5.828 10.612 13.079) 17.822 5.155 ( -5.636 7.017 5.423) 10.508 5.372 ( -5.467 7.943 -4.452) 10.621 5.755 ( 6.095 -6.952 -8.804) 12.766 5.865 ( -1.876 -4.451 -9.474) 10.634 6.601 ( 7.548 -3.892 8.748) 12.192 7.056 ( -7.096 1.144 -15.747) 17.310 9.050 ( -2.246 47.118 2.655) 47.246 9.369 ( -28.323 52.667 2.067) 59.835 11.458 ( 5.553 -47.639 13.432) 49.806 11.783 ( 9.619 -42.448 -11.471) 45.011 12.394 ( 4.543 2.439 10.804) 11.972 12.569 ( -0.470 2.719 4.920) 5.641 12.834 ( 20.933 -6.713 -0.324) 21.986 13.183 ( -8.678 -3.103 -0.998) 9.270 13.833 ( 7.918 2.715 6.724) 10.737 14.086 ( -1.474 0.748 14.755) 14.847 14.232 ( -7.628 4.213 -9.777) 13.097 14.493 ( -1.717 -4.004 -18.395) 18.903 15.165 ( 15.463 -3.639 17.647) 23.744 15.798 ( -15.799 -1.006 -5.477) 16.752 16.321 ( 7.881 18.413 -0.872) 20.047 16.666 ( -15.661 10.927 -4.995) 19.739 17.448 ( 4.567 -4.750 1.702) 6.806 17.505 ( -0.412 -2.981 2.353) 3.820 18.632 ( 12.149 -7.388 -1.220) 14.271 18.977 ( -10.421 0.825 -5.623) 11.870 21.596 ( 14.480 -1.426 16.916) 22.313 21.995 ( -7.333 4.380 8.558) 12.091 22.375 ( -6.701 3.524 2.255) 7.900 22.663 ( 1.614 -5.771 -23.273) 24.032 ======================= Grid point 157 (43/47) ======================= q-point: (-0.30 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.966 ( 18.627 7.542 -0.000) 20.096 2.643 ( 11.577 -10.169 -0.000) 15.409 2.776 ( -1.169 -12.484 -0.000) 12.539 2.844 ( -13.241 12.630 0.000) 18.299 2.897 ( 0.029 -5.535 -0.000) 5.535 3.079 ( -2.255 -5.110 -0.000) 5.586 3.114 ( 15.987 0.189 -0.000) 15.989 3.747 ( -8.602 -5.832 0.000) 10.393 3.928 ( 4.922 -0.004 -0.000) 4.922 4.086 ( 4.675 2.095 -0.000) 5.123 4.844 ( 10.913 0.069 -0.000) 10.913 5.108 ( 5.812 -2.406 -0.000) 6.290 5.438 ( -1.797 -5.714 -0.000) 5.990 5.574 ( -13.836 4.524 0.000) 14.557 5.586 ( -4.824 8.080 0.000) 9.410 5.781 ( -0.035 0.109 0.000) 0.115 6.482 ( 11.977 -3.103 -0.000) 12.373 7.136 ( -14.182 4.619 0.000) 14.915 9.668 ( -8.096 47.622 0.000) 48.305 10.339 ( -31.729 50.388 0.000) 59.545 10.856 ( 13.454 -49.831 -0.000) 51.616 11.059 ( 6.483 -51.335 -0.000) 51.743 12.378 ( 13.308 2.681 -0.000) 13.576 12.461 ( 26.375 -9.406 -0.000) 28.002 12.729 ( -4.662 8.503 0.000) 9.697 13.168 ( -0.279 -5.461 -0.000) 5.468 13.749 ( 12.248 0.512 -0.000) 12.258 14.193 ( 0.120 -6.172 -0.000) 6.173 14.341 ( -12.204 2.926 0.000) 12.550 14.438 ( -9.050 6.741 0.000) 11.285 14.988 ( 22.809 -3.671 -0.000) 23.103 15.905 ( -11.138 -3.562 0.000) 11.694 16.441 ( -0.955 14.152 0.000) 14.184 16.946 ( -17.692 0.908 0.000) 17.715 17.345 ( 6.064 -1.295 -0.000) 6.201 17.483 ( 0.701 -2.932 -0.000) 3.015 18.412 ( 14.730 -0.960 -0.000) 14.761 19.092 ( -13.071 0.418 0.000) 13.078 21.457 ( 20.764 -3.561 -0.000) 21.067 22.118 ( 1.822 -5.106 -0.000) 5.422 22.418 ( 0.088 -3.149 -0.000) 3.150 22.620 ( -17.292 10.751 0.000) 20.362 ======================= Grid point 166 (44/47) ======================= q-point: (-0.40 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.106 ( -0.000 10.287 -0.045) 10.287 2.106 ( 0.000 10.287 0.045) 10.287 2.961 ( 0.000 -1.866 -3.514) 3.979 2.961 ( -0.000 -1.866 3.514) 3.979 3.145 ( 0.000 -9.878 -12.358) 15.821 3.145 ( 0.000 -9.878 12.358) 15.821 3.682 ( -0.000 -11.547 -1.258) 11.616 3.682 ( 0.000 -11.547 1.258) 11.616 4.098 ( 0.000 -0.992 -9.576) 9.628 4.098 ( -0.000 -0.992 9.576) 9.628 4.994 ( -0.000 6.545 -0.838) 6.598 4.994 ( 0.000 6.545 0.838) 6.598 5.108 ( -0.000 8.678 -12.504) 15.220 5.108 ( -0.000 8.678 12.504) 15.220 5.827 ( -0.000 -4.185 -1.046) 4.313 5.827 ( 0.000 -4.185 1.046) 4.313 6.823 ( 0.000 -1.091 -15.225) 15.264 6.823 ( -0.000 -1.091 15.225) 15.264 8.619 ( -0.000 39.735 -0.684) 39.741 8.619 ( 0.000 39.735 0.684) 39.741 12.153 ( 0.000 -37.729 -16.592) 41.216 12.153 ( 0.000 -37.729 16.592) 41.216 12.497 ( 0.000 3.168 -11.508) 11.936 12.497 ( -0.000 3.168 11.508) 11.936 13.088 ( -0.000 -2.989 -0.070) 2.990 13.088 ( 0.000 -2.989 0.070) 2.990 13.974 ( -0.000 4.602 -13.394) 14.162 13.974 ( 0.000 4.602 13.394) 14.162 14.295 ( 0.000 -2.195 -21.627) 21.738 14.295 ( -0.000 -2.195 21.627) 21.738 15.562 ( -0.000 -5.672 -14.197) 15.288 15.562 ( 0.000 -5.672 14.197) 15.288 16.263 ( -0.000 18.088 -13.416) 22.521 16.263 ( 0.000 18.088 13.416) 22.521 17.544 ( -0.000 -3.545 -0.233) 3.552 17.544 ( 0.000 -3.545 0.233) 3.552 18.827 ( -0.000 -3.069 -2.818) 4.166 18.827 ( 0.000 -3.069 2.818) 4.166 21.847 ( -0.000 3.389 -5.989) 6.882 21.847 ( 0.000 3.389 5.989) 6.882 22.478 ( 0.000 -2.714 -18.661) 18.857 22.478 ( -0.000 -2.714 18.661) 18.857 ======================= Grid point 262 (45/47) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.145 ( 0.000 -2.604 21.449) 21.606 2.390 ( -0.000 17.294 3.949) 17.739 2.504 ( -0.000 -1.855 9.869) 10.041 2.814 ( 0.000 0.166 4.780) 4.783 2.948 ( 0.000 4.190 6.304) 7.570 3.122 ( 0.000 -9.559 -6.262) 11.427 3.317 ( -0.000 -14.156 1.287) 14.214 3.685 ( -0.000 -0.178 -6.851) 6.853 3.964 ( -0.000 -2.486 0.013) 2.486 4.133 ( -0.000 -2.695 2.629) 3.765 4.833 ( -0.000 1.585 14.763) 14.848 4.901 ( -0.000 14.270 18.507) 23.369 5.231 ( -0.000 11.399 4.909) 12.411 5.505 ( -0.000 6.832 -6.482) 9.418 5.821 ( 0.000 -10.030 -13.539) 16.850 5.898 ( -0.000 -6.901 -10.308) 12.405 6.496 ( 0.000 -3.642 8.981) 9.691 7.212 ( -0.000 -2.291 -18.875) 19.013 9.593 ( 0.000 54.656 11.308) 55.814 9.764 ( -0.000 56.772 5.190) 57.009 10.826 ( -0.000 -48.072 3.355) 48.188 11.516 ( -0.000 -45.938 -21.590) 50.759 12.279 ( -0.000 5.274 22.273) 22.889 12.441 ( 0.000 -3.025 13.980) 14.304 12.939 ( -0.000 -9.155 -2.002) 9.371 13.069 ( -0.000 2.875 2.588) 3.868 13.761 ( -0.000 0.018 12.952) 12.952 14.037 ( -0.000 7.280 3.893) 8.255 14.366 ( -0.000 0.383 -14.986) 14.991 14.601 ( 0.000 -7.701 -14.934) 16.803 14.950 ( -0.000 0.192 28.495) 28.496 15.826 ( -0.000 3.480 -8.691) 9.362 16.649 ( -0.000 22.274 -3.990) 22.628 16.654 ( 0.000 -4.255 -6.177) 7.501 17.421 ( 0.000 -4.235 2.041) 4.701 17.441 ( -0.000 0.190 2.134) 2.142 18.552 ( -0.000 -11.907 6.457) 13.545 19.058 ( -0.000 2.855 -13.894) 14.185 21.418 ( -0.000 0.495 26.900) 26.904 21.969 ( 0.000 7.385 4.768) 8.790 22.348 ( -0.000 2.803 -0.296) 2.819 22.853 ( 0.000 -9.357 -23.602) 25.389 ======================= Grid point 263 (46/47) ======================= q-point: (-0.30 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.252 ( 13.604 0.000 13.604) 19.239 2.469 ( 9.087 -0.000 9.087) 12.851 2.720 ( 3.881 -0.000 3.881) 5.489 2.818 ( -4.344 0.000 -4.344) 6.143 2.913 ( -6.184 0.000 -6.184) 8.745 3.024 ( -3.781 0.000 -3.781) 5.347 3.232 ( 9.411 0.000 9.411) 13.310 3.647 ( -7.788 -0.000 -7.788) 11.013 3.962 ( 4.717 0.000 4.717) 6.670 4.123 ( 0.415 0.000 0.415) 0.586 4.938 ( 8.144 0.000 8.144) 11.518 5.229 ( -0.212 0.000 -0.212) 0.300 5.254 ( 1.542 -0.000 1.542) 2.180 5.463 ( 1.282 0.000 1.282) 1.813 5.680 ( -8.889 0.000 -8.889) 12.572 5.772 ( -1.943 0.000 -1.943) 2.748 6.551 ( 9.512 0.000 9.512) 13.452 7.069 ( -12.354 0.000 -12.354) 17.471 10.208 ( 8.536 -0.000 8.536) 12.072 10.279 ( 4.387 0.000 4.387) 6.204 10.614 ( -8.849 -0.000 -8.849) 12.514 10.667 ( -12.734 0.000 -12.734) 18.008 12.456 ( 12.488 0.000 12.488) 17.660 12.620 ( 3.027 -0.000 3.027) 4.281 12.731 ( 10.063 0.000 10.063) 14.231 13.132 ( -5.600 0.000 -5.600) 7.919 13.867 ( 7.900 -0.000 7.900) 11.172 14.096 ( 4.838 0.000 4.838) 6.842 14.286 ( -8.305 -0.000 -8.305) 11.746 14.437 ( -9.182 0.000 -9.182) 12.986 15.135 ( 16.888 0.000 16.888) 23.884 15.794 ( -10.717 0.000 -10.717) 15.156 16.559 ( 1.743 0.000 1.743) 2.464 16.795 ( -7.725 -0.000 -7.725) 10.924 17.380 ( 3.152 0.000 3.152) 4.458 17.459 ( -0.209 0.000 -0.209) 0.296 18.538 ( 7.747 0.000 7.747) 10.956 18.984 ( -9.864 0.000 -9.864) 13.950 21.583 ( 18.450 -0.000 18.450) 26.092 22.040 ( 2.647 0.000 2.647) 3.744 22.475 ( -9.750 -0.000 -9.750) 13.789 22.541 ( -7.387 0.000 -7.387) 10.447 ======================= Grid point 274 (47/47) ======================= q-point: (-0.30 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 5.25e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.410 ( -0.000 15.603 -1.092) 15.641 2.410 ( 0.000 15.603 1.092) 15.641 2.812 ( 0.000 -13.304 -16.369) 21.094 2.812 ( -0.000 -13.304 16.369) 21.094 2.950 ( -0.000 -4.164 -6.284) 7.539 2.950 ( 0.000 -4.164 6.284) 7.539 3.479 ( -0.000 -4.707 -9.610) 10.701 3.479 ( 0.000 -4.707 9.610) 10.701 4.077 ( -0.000 -0.654 -6.407) 6.440 4.077 ( 0.000 -0.654 6.407) 6.440 5.134 ( -0.000 4.144 -6.005) 7.296 5.134 ( 0.000 4.144 6.005) 7.296 5.284 ( -0.000 5.740 -8.235) 10.038 5.284 ( 0.000 5.740 8.235) 10.038 5.717 ( -0.000 -4.310 -4.688) 6.369 5.717 ( 0.000 -4.310 4.688) 6.369 6.800 ( -0.000 -0.706 -16.454) 16.469 6.800 ( 0.000 -0.706 16.454) 16.469 9.754 ( -0.000 58.404 -2.503) 58.458 9.754 ( 0.000 58.404 2.503) 58.458 11.068 ( 0.000 -56.592 -16.785) 59.029 11.068 ( 0.000 -56.592 16.785) 59.029 12.601 ( -0.000 4.175 -1.174) 4.337 12.601 ( 0.000 4.175 1.174) 4.337 12.987 ( -0.000 -4.232 -5.723) 7.118 12.987 ( 0.000 -4.232 5.723) 7.118 14.055 ( -0.000 2.087 -12.250) 12.427 14.055 ( 0.000 2.087 12.250) 12.427 14.253 ( 0.000 -1.174 -14.821) 14.867 14.253 ( -0.000 -1.174 14.821) 14.867 15.506 ( -0.000 -0.487 -19.069) 19.075 15.506 ( 0.000 -0.487 19.069) 19.075 16.587 ( -0.000 8.898 -0.053) 8.898 16.587 ( 0.000 8.898 0.053) 8.898 17.455 ( -0.000 -3.249 -0.414) 3.276 17.455 ( 0.000 -3.249 0.414) 3.276 18.763 ( -0.000 -1.899 -10.932) 11.095 18.763 ( 0.000 -1.899 10.932) 11.095 21.923 ( -0.000 2.505 -12.231) 12.485 21.923 ( 0.000 2.505 12.231) 12.485 22.415 ( 0.000 -2.108 -10.722) 10.927 22.415 ( -0.000 -2.108 10.722) 10.927 =================== 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 2739.546 2739.546 2739.546 0.000 -0.000 -0.000 3/42000 20.0 360.992 360.992 360.992 0.000 -0.000 -0.000 3/42000 30.0 147.220 147.220 147.220 0.000 -0.000 -0.000 3/42000 40.0 86.956 86.956 86.956 0.000 -0.000 -0.000 3/42000 50.0 61.096 61.096 61.096 0.000 -0.000 -0.000 3/42000 60.0 47.062 47.062 47.062 0.000 -0.000 -0.000 3/42000 70.0 38.264 38.264 38.264 0.000 -0.000 -0.000 3/42000 80.0 32.200 32.200 32.200 0.000 -0.000 -0.000 3/42000 90.0 27.742 27.742 27.742 0.000 -0.000 -0.000 3/42000 100.0 24.316 24.316 24.316 0.000 -0.000 -0.000 3/42000 110.0 21.598 21.598 21.598 0.000 -0.000 -0.000 3/42000 120.0 19.391 19.391 19.391 0.000 -0.000 -0.000 3/42000 130.0 17.566 17.566 17.566 0.000 -0.000 -0.000 3/42000 140.0 16.036 16.036 16.036 0.000 -0.000 -0.000 3/42000 150.0 14.737 14.737 14.737 0.000 -0.000 -0.000 3/42000 160.0 13.623 13.623 13.623 0.000 -0.000 -0.000 3/42000 170.0 12.660 12.660 12.660 0.000 -0.000 -0.000 3/42000 180.0 11.819 11.819 11.819 0.000 -0.000 -0.000 3/42000 190.0 11.081 11.081 11.081 0.000 -0.000 -0.000 3/42000 200.0 10.427 10.427 10.427 0.000 -0.000 -0.000 3/42000 210.0 9.846 9.846 9.846 0.000 -0.000 -0.000 3/42000 220.0 9.325 9.325 9.325 0.000 -0.000 -0.000 3/42000 230.0 8.857 8.857 8.857 0.000 -0.000 -0.000 3/42000 240.0 8.433 8.433 8.433 0.000 -0.000 -0.000 3/42000 250.0 8.048 8.048 8.048 0.000 -0.000 -0.000 3/42000 260.0 7.698 7.698 7.698 0.000 -0.000 -0.000 3/42000 270.0 7.376 7.376 7.376 0.000 -0.000 -0.000 3/42000 280.0 7.081 7.081 7.081 0.000 -0.000 -0.000 3/42000 290.0 6.809 6.809 6.809 0.000 -0.000 -0.000 3/42000 300.0 6.558 6.558 6.558 0.000 -0.000 -0.000 3/42000 310.0 6.325 6.325 6.325 0.000 -0.000 -0.000 3/42000 320.0 6.108 6.108 6.108 0.000 -0.000 -0.000 3/42000 330.0 5.905 5.905 5.905 0.000 -0.000 -0.000 3/42000 340.0 5.716 5.716 5.716 0.000 -0.000 -0.000 3/42000 350.0 5.539 5.539 5.539 0.000 -0.000 -0.000 3/42000 360.0 5.373 5.373 5.373 0.000 -0.000 -0.000 3/42000 370.0 5.217 5.217 5.217 0.000 -0.000 -0.000 3/42000 380.0 5.069 5.069 5.069 0.000 -0.000 -0.000 3/42000 390.0 4.930 4.930 4.930 0.000 -0.000 -0.000 3/42000 400.0 4.799 4.799 4.799 0.000 -0.000 -0.000 3/42000 410.0 4.674 4.674 4.674 0.000 -0.000 -0.000 3/42000 420.0 4.556 4.556 4.556 0.000 -0.000 -0.000 3/42000 430.0 4.444 4.444 4.444 0.000 -0.000 -0.000 3/42000 440.0 4.338 4.338 4.338 0.000 -0.000 -0.000 3/42000 450.0 4.236 4.236 4.236 0.000 -0.000 -0.000 3/42000 460.0 4.139 4.139 4.139 0.000 -0.000 -0.000 3/42000 470.0 4.047 4.047 4.047 0.000 -0.000 -0.000 3/42000 480.0 3.959 3.959 3.959 0.000 -0.000 -0.000 3/42000 490.0 3.874 3.874 3.874 0.000 -0.000 -0.000 3/42000 500.0 3.793 3.793 3.793 0.000 -0.000 -0.000 3/42000 510.0 3.716 3.716 3.716 0.000 -0.000 -0.000 3/42000 520.0 3.641 3.641 3.641 0.000 -0.000 -0.000 3/42000 530.0 3.570 3.570 3.570 0.000 -0.000 -0.000 3/42000 540.0 3.501 3.501 3.501 0.000 -0.000 -0.000 3/42000 550.0 3.435 3.435 3.435 0.000 -0.000 -0.000 3/42000 560.0 3.372 3.372 3.372 0.000 -0.000 -0.000 3/42000 570.0 3.311 3.311 3.311 0.000 -0.000 -0.000 3/42000 580.0 3.252 3.252 3.252 0.000 -0.000 -0.000 3/42000 590.0 3.195 3.195 3.195 0.000 -0.000 -0.000 3/42000 600.0 3.140 3.140 3.140 0.000 -0.000 -0.000 3/42000 610.0 3.087 3.087 3.087 0.000 -0.000 -0.000 3/42000 620.0 3.036 3.036 3.036 0.000 -0.000 -0.000 3/42000 630.0 2.986 2.986 2.986 0.000 -0.000 -0.000 3/42000 640.0 2.938 2.938 2.938 0.000 -0.000 -0.000 3/42000 650.0 2.892 2.892 2.892 0.000 -0.000 -0.000 3/42000 660.0 2.847 2.847 2.847 0.000 -0.000 -0.000 3/42000 670.0 2.804 2.804 2.804 0.000 -0.000 -0.000 3/42000 680.0 2.761 2.761 2.761 0.000 -0.000 -0.000 3/42000 690.0 2.720 2.720 2.720 0.000 -0.000 -0.000 3/42000 700.0 2.681 2.681 2.681 0.000 -0.000 -0.000 3/42000 710.0 2.642 2.642 2.642 0.000 -0.000 -0.000 3/42000 720.0 2.605 2.605 2.605 0.000 -0.000 -0.000 3/42000 730.0 2.568 2.568 2.568 0.000 -0.000 -0.000 3/42000 740.0 2.533 2.533 2.533 0.000 -0.000 -0.000 3/42000 750.0 2.498 2.498 2.498 0.000 -0.000 -0.000 3/42000 760.0 2.465 2.465 2.465 0.000 -0.000 -0.000 3/42000 770.0 2.432 2.432 2.432 0.000 -0.000 -0.000 3/42000 780.0 2.401 2.401 2.401 0.000 -0.000 -0.000 3/42000 790.0 2.370 2.370 2.370 0.000 -0.000 -0.000 3/42000 800.0 2.339 2.339 2.339 0.000 -0.000 -0.000 3/42000 810.0 2.310 2.310 2.310 0.000 -0.000 -0.000 3/42000 820.0 2.281 2.281 2.281 0.000 -0.000 -0.000 3/42000 830.0 2.254 2.254 2.254 0.000 -0.000 -0.000 3/42000 840.0 2.226 2.226 2.226 0.000 -0.000 -0.000 3/42000 850.0 2.200 2.200 2.200 0.000 -0.000 -0.000 3/42000 860.0 2.174 2.174 2.174 0.000 -0.000 -0.000 3/42000 870.0 2.148 2.148 2.148 0.000 -0.000 -0.000 3/42000 880.0 2.124 2.124 2.124 0.000 -0.000 -0.000 3/42000 890.0 2.099 2.099 2.099 0.000 -0.000 -0.000 3/42000 900.0 2.076 2.076 2.076 0.000 -0.000 -0.000 3/42000 910.0 2.053 2.053 2.053 0.000 -0.000 -0.000 3/42000 920.0 2.030 2.030 2.030 0.000 -0.000 -0.000 3/42000 930.0 2.008 2.008 2.008 0.000 -0.000 -0.000 3/42000 940.0 1.986 1.986 1.986 0.000 -0.000 -0.000 3/42000 950.0 1.965 1.965 1.965 0.000 -0.000 -0.000 3/42000 960.0 1.945 1.945 1.945 0.000 -0.000 -0.000 3/42000 970.0 1.924 1.924 1.924 0.000 -0.000 -0.000 3/42000 980.0 1.904 1.904 1.904 0.000 -0.000 -0.000 3/42000 990.0 1.885 1.885 1.885 0.000 -0.000 -0.000 3/42000 1000.0 1.866 1.866 1.866 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 23:49:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|