----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 03:57:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43d (220) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.506215965000001 4.506215965000001 4.506215965000001 b 4.506215965000001 -4.506215965000001 4.506215965000001 c 4.506215965000001 4.506215965000001 -4.506215965000001 Atomic positions (fractional): *1 Ni 0.75000000000000 0.37500000000000 0.62500000000000 58.693 2 Ni 0.62500000000000 0.75000000000000 0.37500000000000 58.693 3 Ni 0.25000000000000 0.12500000000000 0.87500000000000 58.693 4 Ni 0.12500000000000 0.87500000000000 0.25000000000000 58.693 5 Ni 0.37500000000000 0.62500000000000 0.75000000000000 58.693 6 Ni 0.87500000000000 0.25000000000000 0.12500000000000 58.693 *7 Zr 0.37500000000000 0.25000000000000 0.62500000000000 91.224 8 Zr 0.75000000000000 0.87500000000000 0.12500000000000 91.224 9 Zr 0.25000000000000 0.62500000000000 0.37500000000000 91.224 10 Zr 0.62500000000000 0.37500000000000 0.25000000000000 91.224 11 Zr 0.87500000000000 0.12500000000000 0.75000000000000 91.224 12 Zr 0.12500000000000 0.75000000000000 0.87500000000000 91.224 *13 Sb 0.66493610184206 0.66493610184206 0.66493610184206 121.760 14 Sb 0.00000000000000 0.33506389815794 0.50000000000000 121.760 15 Sb 0.83506389815794 0.50000000000000 0.00000000000000 121.760 16 Sb 0.50000000000000 0.00000000000000 0.83506389815794 121.760 17 Sb 0.33506389815794 0.50000000000000 0.00000000000000 121.760 18 Sb 0.50000000000000 0.00000000000000 0.33506389815794 121.760 19 Sb 0.16493610184206 0.16493610184206 0.16493610184206 121.760 20 Sb 1.00000000000000 0.83506389815794 0.50000000000000 121.760 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.012431930000002 0.000000000000000 0.000000000000000 b 0.000000000000000 9.012431930000002 0.000000000000000 c 0.000000000000000 0.000000000000000 9.012431930000002 Atomic positions (fractional): *1 Ni 0.62500000000000 0.00000000000000 0.75000000000000 58.693 > 1 2 Ni 0.25000000000000 0.12500000000000 0.50000000000000 58.693 > 2 3 Ni 0.37500000000000 0.50000000000000 0.75000000000000 58.693 > 3 4 Ni 0.00000000000000 0.25000000000000 0.87500000000000 58.693 > 4 5 Ni 0.50000000000000 0.25000000000000 0.12500000000000 58.693 > 5 6 Ni 0.75000000000000 0.37500000000000 0.50000000000000 58.693 > 6 7 Ni 0.12500000000000 0.50000000000000 0.25000000000000 58.693 > 1 8 Ni 0.75000000000000 0.62500000000000 0.00000000000000 58.693 > 2 9 Ni 0.87500000000000 0.00000000000000 0.25000000000000 58.693 > 3 10 Ni 0.50000000000000 0.75000000000000 0.37500000000000 58.693 > 4 11 Ni 0.00000000000000 0.75000000000000 0.62500000000000 58.693 > 5 12 Ni 0.25000000000000 0.87500000000000 0.00000000000000 58.693 > 6 *13 Zr 0.25000000000000 0.37500000000000 0.00000000000000 91.224 > 7 14 Zr 0.12500000000000 0.00000000000000 0.75000000000000 91.224 > 8 15 Zr 0.87500000000000 0.50000000000000 0.75000000000000 91.224 > 9 16 Zr 0.00000000000000 0.25000000000000 0.37500000000000 91.224 > 10 17 Zr 0.50000000000000 0.25000000000000 0.62500000000000 91.224 > 11 18 Zr 0.75000000000000 0.12500000000000 0.00000000000000 91.224 > 12 19 Zr 0.75000000000000 0.87500000000000 0.50000000000000 91.224 > 7 20 Zr 0.62500000000000 0.50000000000000 0.25000000000000 91.224 > 8 21 Zr 0.37500000000000 0.00000000000000 0.25000000000000 91.224 > 9 22 Zr 0.50000000000000 0.75000000000000 0.87500000000000 91.224 > 10 23 Zr 0.00000000000000 0.75000000000000 0.12500000000000 91.224 > 11 24 Zr 0.25000000000000 0.62500000000000 0.50000000000000 91.224 > 12 *25 Sb 0.33246805092103 0.33246805092103 0.33246805092103 121.760 > 13 26 Sb 0.41753194907897 0.08246805092103 0.91753194907897 121.760 > 14 27 Sb 0.83246805092103 0.16753194907897 0.66753194907897 121.760 > 15 28 Sb 0.16753194907897 0.66753194907897 0.83246805092103 121.760 > 16 29 Sb 0.08246805092103 0.91753194907897 0.41753194907897 121.760 > 17 30 Sb 0.41753194907897 0.91753194907897 0.58246805092103 121.760 > 18 31 Sb 0.08246805092103 0.08246805092103 0.08246805092103 121.760 > 19 32 Sb 0.16753194907897 0.33246805092103 0.66753194907897 121.760 > 20 33 Sb 0.83246805092103 0.83246805092103 0.83246805092103 121.760 > 13 34 Sb 0.91753194907897 0.58246805092103 0.41753194907897 121.760 > 14 35 Sb 0.33246805092103 0.66753194907897 0.16753194907897 121.760 > 15 36 Sb 0.66753194907897 0.16753194907897 0.33246805092103 121.760 > 16 37 Sb 0.58246805092103 0.41753194907897 0.91753194907897 121.760 > 17 38 Sb 0.91753194907897 0.41753194907897 0.08246805092103 121.760 > 18 39 Sb 0.58246805092103 0.58246805092103 0.58246805092103 121.760 > 19 40 Sb 0.66753194907897 0.83246805092103 0.16753194907897 121.760 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.012431930000002 0.000000000000000 0.000000000000000 b 0.000000000000000 9.012431930000002 0.000000000000000 c 0.000000000000000 0.000000000000000 9.012431930000002 Atomic positions (fractional): *1 Ni 0.62500000000000 0.00000000000000 0.75000000000000 58.693 > 1 2 Ni 0.25000000000000 0.12500000000000 0.50000000000000 58.693 > 2 3 Ni 0.37500000000000 0.50000000000000 0.75000000000000 58.693 > 3 4 Ni 0.00000000000000 0.25000000000000 0.87500000000000 58.693 > 4 5 Ni 0.50000000000000 0.25000000000000 0.12500000000000 58.693 > 5 6 Ni 0.75000000000000 0.37500000000000 0.50000000000000 58.693 > 6 7 Ni 0.12500000000000 0.50000000000000 0.25000000000000 58.693 > 1 8 Ni 0.75000000000000 0.62500000000000 0.00000000000000 58.693 > 2 9 Ni 0.87500000000000 0.00000000000000 0.25000000000000 58.693 > 3 10 Ni 0.50000000000000 0.75000000000000 0.37500000000000 58.693 > 4 11 Ni 0.00000000000000 0.75000000000000 0.62500000000000 58.693 > 5 12 Ni 0.25000000000000 0.87500000000000 0.00000000000000 58.693 > 6 *13 Zr 0.25000000000000 0.37500000000000 0.00000000000000 91.224 > 7 14 Zr 0.12500000000000 0.00000000000000 0.75000000000000 91.224 > 8 15 Zr 0.87500000000000 0.50000000000000 0.75000000000000 91.224 > 9 16 Zr 0.00000000000000 0.25000000000000 0.37500000000000 91.224 > 10 17 Zr 0.50000000000000 0.25000000000000 0.62500000000000 91.224 > 11 18 Zr 0.75000000000000 0.12500000000000 0.00000000000000 91.224 > 12 19 Zr 0.75000000000000 0.87500000000000 0.50000000000000 91.224 > 7 20 Zr 0.62500000000000 0.50000000000000 0.25000000000000 91.224 > 8 21 Zr 0.37500000000000 0.00000000000000 0.25000000000000 91.224 > 9 22 Zr 0.50000000000000 0.75000000000000 0.87500000000000 91.224 > 10 23 Zr 0.00000000000000 0.75000000000000 0.12500000000000 91.224 > 11 24 Zr 0.25000000000000 0.62500000000000 0.50000000000000 91.224 > 12 *25 Sb 0.33246805092103 0.33246805092103 0.33246805092103 121.760 > 13 26 Sb 0.41753194907897 0.08246805092103 0.91753194907897 121.760 > 14 27 Sb 0.83246805092103 0.16753194907897 0.66753194907897 121.760 > 15 28 Sb 0.16753194907897 0.66753194907897 0.83246805092103 121.760 > 16 29 Sb 0.08246805092103 0.91753194907897 0.41753194907897 121.760 > 17 30 Sb 0.41753194907897 0.91753194907897 0.58246805092103 121.760 > 18 31 Sb 0.08246805092103 0.08246805092103 0.08246805092103 121.760 > 19 32 Sb 0.16753194907897 0.33246805092103 0.66753194907897 121.760 > 20 33 Sb 0.83246805092103 0.83246805092103 0.83246805092103 121.760 > 13 34 Sb 0.91753194907897 0.58246805092103 0.41753194907897 121.760 > 14 35 Sb 0.33246805092103 0.66753194907897 0.16753194907897 121.760 > 15 36 Sb 0.66753194907897 0.16753194907897 0.33246805092103 121.760 > 16 37 Sb 0.58246805092103 0.41753194907897 0.91753194907897 121.760 > 17 38 Sb 0.91753194907897 0.41753194907897 0.08246805092103 121.760 > 18 39 Sb 0.58246805092103 0.58246805092103 0.58246805092103 121.760 > 19 40 Sb 0.66753194907897 0.83246805092103 0.16753194907897 121.760 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 33.3457211 0.0000000 0.0000000 0.0000000 33.3457211 0.0000000 0.0000000 0.0000000 33.3457211 -------------------------- Born effective charges -------------------------- 1 Ni -4.2415673 -0.0000000 0.0000000 0.0000000 -4.0634404 0.4609026 0.0000000 -0.4609026 -4.0634404 2 Ni -4.0634404 -0.0000000 -0.4609026 0.0000000 -4.2415673 -0.0000000 0.4609026 0.0000000 -4.0634404 3 Ni -4.2415673 -0.0000000 0.0000000 0.0000000 -4.0634404 -0.4609026 0.0000000 0.4609026 -4.0634404 4 Ni -4.0634404 -0.4609026 0.0000000 0.4609026 -4.0634404 -0.0000000 0.0000000 0.0000000 -4.2415673 5 Ni -4.0634404 0.4609026 0.0000000 -0.4609026 -4.0634404 -0.0000000 0.0000000 0.0000000 -4.2415673 6 Ni -4.0634404 -0.0000000 0.4609026 0.0000000 -4.2415673 -0.0000000 -0.4609026 0.0000000 -4.0634404 7 Zr 4.1863300 -0.0000000 -0.0850401 0.0000000 4.8539404 -0.0000000 0.0850401 0.0000000 4.1863300 8 Zr 4.8539404 -0.0000000 0.0000000 0.0000000 4.1863300 -0.0850401 0.0000000 0.0850401 4.1863300 9 Zr 4.8539404 -0.0000000 0.0000000 0.0000000 4.1863300 0.0850401 0.0000000 -0.0850401 4.1863300 10 Zr 4.1863300 0.0850401 0.0000000 -0.0850401 4.1863300 -0.0000000 0.0000000 0.0000000 4.8539404 11 Zr 4.1863300 -0.0850401 0.0000000 0.0850401 4.1863300 -0.0000000 0.0000000 0.0000000 4.8539404 12 Zr 4.1863300 -0.0000000 0.0850401 0.0000000 4.8539404 -0.0000000 -0.0850401 0.0000000 4.1863300 13 Sb -0.2145380 0.0399535 -0.4633055 -0.4633055 -0.2145380 0.0399535 0.0399535 -0.4633055 -0.2145380 14 Sb -0.2145380 0.4633055 0.0399535 -0.0399535 -0.2145380 0.4633055 -0.4633055 -0.0399535 -0.2145380 15 Sb -0.2145380 -0.0399535 0.4633055 0.4633055 -0.2145380 0.0399535 -0.0399535 -0.4633055 -0.2145380 16 Sb -0.2145380 0.0399535 0.4633055 -0.4633055 -0.2145380 -0.0399535 -0.0399535 0.4633055 -0.2145380 17 Sb -0.2145380 0.4633055 -0.0399535 -0.0399535 -0.2145380 -0.4633055 0.4633055 0.0399535 -0.2145380 18 Sb -0.2145380 -0.4633055 -0.0399535 0.0399535 -0.2145380 0.4633055 0.4633055 -0.0399535 -0.2145380 19 Sb -0.2145380 -0.4633055 0.0399535 0.0399535 -0.2145380 -0.4633055 -0.4633055 0.0399535 -0.2145380 20 Sb -0.2145380 -0.0399535 -0.4633055 0.4633055 -0.2145380 -0.0399535 0.0399535 0.4633055 -0.2145380 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 120/120 Permutation basis: 4182/4182 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 163 Number of blocks in projector: 163 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: 94 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 69 Use standard eigh solver. Tree of FC basis block matrices: - (163, 154), data: False |-- (69, 64), data: True |-- (94, 90), data: True ----- Solver_atoms: 1 -- 40 / 40 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 160 - Time: 0.031 Solver_block: 160 / 160 - Time: 0.015 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.048 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 120/120 Permutation basis: 4182/4182 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 163 Number of blocks in projector: 163 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: 94 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 69 Use standard eigh solver. Tree of FC basis block matrices: - (163, 154), data: False |-- (69, 64), data: True |-- (94, 90), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 03:57:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:57:07]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43d (220) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.506215965000001 4.506215965000001 4.506215965000001 b 4.506215965000001 -4.506215965000001 4.506215965000001 c 4.506215965000001 4.506215965000001 -4.506215965000001 Atomic positions (fractional): 1 Ni 0.75000000000000 0.37500000000000 0.62500000000000 58.693 2 Ni 0.62500000000000 0.75000000000000 0.37500000000000 58.693 3 Ni 0.25000000000000 0.12500000000000 0.87500000000000 58.693 4 Ni 0.12500000000000 0.87500000000000 0.25000000000000 58.693 5 Ni 0.37500000000000 0.62500000000000 0.75000000000000 58.693 6 Ni 0.87500000000000 0.25000000000000 0.12500000000000 58.693 7 Zr 0.37500000000000 0.25000000000000 0.62500000000000 91.224 8 Zr 0.75000000000000 0.87500000000000 0.12500000000000 91.224 9 Zr 0.25000000000000 0.62500000000000 0.37500000000000 91.224 10 Zr 0.62500000000000 0.37500000000000 0.25000000000000 91.224 11 Zr 0.87500000000000 0.12500000000000 0.75000000000000 91.224 12 Zr 0.12500000000000 0.75000000000000 0.87500000000000 91.224 13 Sb 0.66493610184206 0.66493610184206 0.66493610184206 121.760 14 Sb 0.00000000000000 0.33506389815794 0.50000000000000 121.760 15 Sb 0.83506389815794 0.50000000000000 0.00000000000000 121.760 16 Sb 0.50000000000000 0.00000000000000 0.83506389815794 121.760 17 Sb 0.33506389815794 0.50000000000000 0.00000000000000 121.760 18 Sb 0.50000000000000 0.00000000000000 0.33506389815794 121.760 19 Sb 0.16493610184206 0.16493610184206 0.16493610184206 121.760 20 Sb 1.00000000000000 0.83506389815794 0.50000000000000 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.012431930000002 0.000000000000000 0.000000000000000 b 0.000000000000000 9.012431930000002 0.000000000000000 c 0.000000000000000 0.000000000000000 9.012431930000002 Atomic positions (fractional): 1 Ni 0.62500000000000 0.00000000000000 0.75000000000000 58.693 > 1 2 Ni 0.25000000000000 0.12500000000000 0.50000000000000 58.693 > 2 3 Ni 0.37500000000000 0.50000000000000 0.75000000000000 58.693 > 3 4 Ni 0.00000000000000 0.25000000000000 0.87500000000000 58.693 > 4 5 Ni 0.50000000000000 0.25000000000000 0.12500000000000 58.693 > 5 6 Ni 0.75000000000000 0.37500000000000 0.50000000000000 58.693 > 6 7 Ni 0.12500000000000 0.50000000000000 0.25000000000000 58.693 > 1 8 Ni 0.75000000000000 0.62500000000000 0.00000000000000 58.693 > 2 9 Ni 0.87500000000000 0.00000000000000 0.25000000000000 58.693 > 3 10 Ni 0.50000000000000 0.75000000000000 0.37500000000000 58.693 > 4 11 Ni 0.00000000000000 0.75000000000000 0.62500000000000 58.693 > 5 12 Ni 0.25000000000000 0.87500000000000 0.00000000000000 58.693 > 6 13 Zr 0.25000000000000 0.37500000000000 0.00000000000000 91.224 > 13 14 Zr 0.12500000000000 0.00000000000000 0.75000000000000 91.224 > 14 15 Zr 0.87500000000000 0.50000000000000 0.75000000000000 91.224 > 15 16 Zr 0.00000000000000 0.25000000000000 0.37500000000000 91.224 > 16 17 Zr 0.50000000000000 0.25000000000000 0.62500000000000 91.224 > 17 18 Zr 0.75000000000000 0.12500000000000 0.00000000000000 91.224 > 18 19 Zr 0.75000000000000 0.87500000000000 0.50000000000000 91.224 > 13 20 Zr 0.62500000000000 0.50000000000000 0.25000000000000 91.224 > 14 21 Zr 0.37500000000000 0.00000000000000 0.25000000000000 91.224 > 15 22 Zr 0.50000000000000 0.75000000000000 0.87500000000000 91.224 > 16 23 Zr 0.00000000000000 0.75000000000000 0.12500000000000 91.224 > 17 24 Zr 0.25000000000000 0.62500000000000 0.50000000000000 91.224 > 18 25 Sb 0.33246805092103 0.33246805092103 0.33246805092103 121.760 > 25 26 Sb 0.41753194907897 0.08246805092103 0.91753194907897 121.760 > 26 27 Sb 0.83246805092103 0.16753194907897 0.66753194907897 121.760 > 27 28 Sb 0.16753194907897 0.66753194907897 0.83246805092103 121.760 > 28 29 Sb 0.08246805092103 0.91753194907897 0.41753194907897 121.760 > 29 30 Sb 0.41753194907897 0.91753194907897 0.58246805092103 121.760 > 30 31 Sb 0.08246805092103 0.08246805092103 0.08246805092103 121.760 > 31 32 Sb 0.16753194907897 0.33246805092103 0.66753194907897 121.760 > 32 33 Sb 0.83246805092103 0.83246805092103 0.83246805092103 121.760 > 25 34 Sb 0.91753194907897 0.58246805092103 0.41753194907897 121.760 > 26 35 Sb 0.33246805092103 0.66753194907897 0.16753194907897 121.760 > 27 36 Sb 0.66753194907897 0.16753194907897 0.33246805092103 121.760 > 28 37 Sb 0.58246805092103 0.41753194907897 0.91753194907897 121.760 > 29 38 Sb 0.91753194907897 0.41753194907897 0.08246805092103 121.760 > 30 39 Sb 0.58246805092103 0.58246805092103 0.58246805092103 121.760 > 31 40 Sb 0.66753194907897 0.83246805092103 0.16753194907897 121.760 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 33.3457211 0.0000000 0.0000000 0.0000000 33.3457211 0.0000000 0.0000000 0.0000000 33.3457211 -------------------------- Born effective charges -------------------------- 1 Ni -4.2415673 -0.0000000 0.0000000 0.0000000 -4.0634404 0.4609026 0.0000000 -0.4609026 -4.0634404 2 Ni -4.0634404 -0.0000000 -0.4609026 0.0000000 -4.2415673 -0.0000000 0.4609026 0.0000000 -4.0634404 3 Ni -4.2415673 -0.0000000 0.0000000 0.0000000 -4.0634404 -0.4609026 0.0000000 0.4609026 -4.0634404 4 Ni -4.0634404 -0.4609026 0.0000000 0.4609026 -4.0634404 -0.0000000 0.0000000 0.0000000 -4.2415673 5 Ni -4.0634404 0.4609026 0.0000000 -0.4609026 -4.0634404 -0.0000000 0.0000000 0.0000000 -4.2415673 6 Ni -4.0634404 -0.0000000 0.4609026 0.0000000 -4.2415673 -0.0000000 -0.4609026 0.0000000 -4.0634404 7 Zr 4.1863300 -0.0000000 -0.0850401 0.0000000 4.8539404 -0.0000000 0.0850401 0.0000000 4.1863300 8 Zr 4.8539404 -0.0000000 0.0000000 0.0000000 4.1863300 -0.0850401 0.0000000 0.0850401 4.1863300 9 Zr 4.8539404 -0.0000000 0.0000000 0.0000000 4.1863300 0.0850401 0.0000000 -0.0850401 4.1863300 10 Zr 4.1863300 0.0850401 0.0000000 -0.0850401 4.1863300 -0.0000000 0.0000000 0.0000000 4.8539404 11 Zr 4.1863300 -0.0850401 0.0000000 0.0850401 4.1863300 -0.0000000 0.0000000 0.0000000 4.8539404 12 Zr 4.1863300 -0.0000000 0.0850401 0.0000000 4.8539404 -0.0000000 -0.0850401 0.0000000 4.1863300 13 Sb -0.2145380 0.0399535 -0.4633055 -0.4633055 -0.2145380 0.0399535 0.0399535 -0.4633055 -0.2145380 14 Sb -0.2145380 0.4633055 0.0399535 -0.0399535 -0.2145380 0.4633055 -0.4633055 -0.0399535 -0.2145380 15 Sb -0.2145380 -0.0399535 0.4633055 0.4633055 -0.2145380 0.0399535 -0.0399535 -0.4633055 -0.2145380 16 Sb -0.2145380 0.0399535 0.4633055 -0.4633055 -0.2145380 -0.0399535 -0.0399535 0.4633055 -0.2145380 17 Sb -0.2145380 0.4633055 -0.0399535 -0.0399535 -0.2145380 -0.4633055 0.4633055 0.0399535 -0.2145380 18 Sb -0.2145380 -0.4633055 -0.0399535 0.0399535 -0.2145380 0.4633055 0.4633055 -0.0399535 -0.2145380 19 Sb -0.2145380 -0.4633055 0.0399535 0.0399535 -0.2145380 -0.4633055 -0.4633055 0.0399535 -0.2145380 20 Sb -0.2145380 -0.0399535 -0.4633055 0.4633055 -0.2145380 -0.0399535 0.0399535 0.4633055 -0.2145380 ---------------------------------------------------------------------------- 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): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 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: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) 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 03:57:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:57:10]------------------------- 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43d (220) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.506215965000001 4.506215965000001 4.506215965000001 b 4.506215965000001 -4.506215965000001 4.506215965000001 c 4.506215965000001 4.506215965000001 -4.506215965000001 Atomic positions (fractional): 1 Ni 0.75000000000000 0.37500000000000 0.62500000000000 58.693 2 Ni 0.62500000000000 0.75000000000000 0.37500000000000 58.693 3 Ni 0.25000000000000 0.12500000000000 0.87500000000000 58.693 4 Ni 0.12500000000000 0.87500000000000 0.25000000000000 58.693 5 Ni 0.37500000000000 0.62500000000000 0.75000000000000 58.693 6 Ni 0.87500000000000 0.25000000000000 0.12500000000000 58.693 7 Zr 0.37500000000000 0.25000000000000 0.62500000000000 91.224 8 Zr 0.75000000000000 0.87500000000000 0.12500000000000 91.224 9 Zr 0.25000000000000 0.62500000000000 0.37500000000000 91.224 10 Zr 0.62500000000000 0.37500000000000 0.25000000000000 91.224 11 Zr 0.87500000000000 0.12500000000000 0.75000000000000 91.224 12 Zr 0.12500000000000 0.75000000000000 0.87500000000000 91.224 13 Sb 0.66493610184206 0.66493610184206 0.66493610184206 121.760 14 Sb 0.00000000000000 0.33506389815794 0.50000000000000 121.760 15 Sb 0.83506389815794 0.50000000000000 0.00000000000000 121.760 16 Sb 0.50000000000000 0.00000000000000 0.83506389815794 121.760 17 Sb 0.33506389815794 0.50000000000000 0.00000000000000 121.760 18 Sb 0.50000000000000 0.00000000000000 0.33506389815794 121.760 19 Sb 0.16493610184206 0.16493610184206 0.16493610184206 121.760 20 Sb 1.00000000000000 0.83506389815794 0.50000000000000 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.012431930000002 0.000000000000000 0.000000000000000 b 0.000000000000000 9.012431930000002 0.000000000000000 c 0.000000000000000 0.000000000000000 9.012431930000002 Atomic positions (fractional): 1 Ni 0.62500000000000 0.00000000000000 0.75000000000000 58.693 > 1 2 Ni 0.25000000000000 0.12500000000000 0.50000000000000 58.693 > 2 3 Ni 0.37500000000000 0.50000000000000 0.75000000000000 58.693 > 3 4 Ni 0.00000000000000 0.25000000000000 0.87500000000000 58.693 > 4 5 Ni 0.50000000000000 0.25000000000000 0.12500000000000 58.693 > 5 6 Ni 0.75000000000000 0.37500000000000 0.50000000000000 58.693 > 6 7 Ni 0.12500000000000 0.50000000000000 0.25000000000000 58.693 > 1 8 Ni 0.75000000000000 0.62500000000000 0.00000000000000 58.693 > 2 9 Ni 0.87500000000000 0.00000000000000 0.25000000000000 58.693 > 3 10 Ni 0.50000000000000 0.75000000000000 0.37500000000000 58.693 > 4 11 Ni 0.00000000000000 0.75000000000000 0.62500000000000 58.693 > 5 12 Ni 0.25000000000000 0.87500000000000 0.00000000000000 58.693 > 6 13 Zr 0.25000000000000 0.37500000000000 0.00000000000000 91.224 > 13 14 Zr 0.12500000000000 0.00000000000000 0.75000000000000 91.224 > 14 15 Zr 0.87500000000000 0.50000000000000 0.75000000000000 91.224 > 15 16 Zr 0.00000000000000 0.25000000000000 0.37500000000000 91.224 > 16 17 Zr 0.50000000000000 0.25000000000000 0.62500000000000 91.224 > 17 18 Zr 0.75000000000000 0.12500000000000 0.00000000000000 91.224 > 18 19 Zr 0.75000000000000 0.87500000000000 0.50000000000000 91.224 > 13 20 Zr 0.62500000000000 0.50000000000000 0.25000000000000 91.224 > 14 21 Zr 0.37500000000000 0.00000000000000 0.25000000000000 91.224 > 15 22 Zr 0.50000000000000 0.75000000000000 0.87500000000000 91.224 > 16 23 Zr 0.00000000000000 0.75000000000000 0.12500000000000 91.224 > 17 24 Zr 0.25000000000000 0.62500000000000 0.50000000000000 91.224 > 18 25 Sb 0.33246805092103 0.33246805092103 0.33246805092103 121.760 > 25 26 Sb 0.41753194907897 0.08246805092103 0.91753194907897 121.760 > 26 27 Sb 0.83246805092103 0.16753194907897 0.66753194907897 121.760 > 27 28 Sb 0.16753194907897 0.66753194907897 0.83246805092103 121.760 > 28 29 Sb 0.08246805092103 0.91753194907897 0.41753194907897 121.760 > 29 30 Sb 0.41753194907897 0.91753194907897 0.58246805092103 121.760 > 30 31 Sb 0.08246805092103 0.08246805092103 0.08246805092103 121.760 > 31 32 Sb 0.16753194907897 0.33246805092103 0.66753194907897 121.760 > 32 33 Sb 0.83246805092103 0.83246805092103 0.83246805092103 121.760 > 25 34 Sb 0.91753194907897 0.58246805092103 0.41753194907897 121.760 > 26 35 Sb 0.33246805092103 0.66753194907897 0.16753194907897 121.760 > 27 36 Sb 0.66753194907897 0.16753194907897 0.33246805092103 121.760 > 28 37 Sb 0.58246805092103 0.41753194907897 0.91753194907897 121.760 > 29 38 Sb 0.91753194907897 0.41753194907897 0.08246805092103 121.760 > 30 39 Sb 0.58246805092103 0.58246805092103 0.58246805092103 121.760 > 31 40 Sb 0.66753194907897 0.83246805092103 0.16753194907897 121.760 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 33.3457211 0.0000000 0.0000000 0.0000000 33.3457211 0.0000000 0.0000000 0.0000000 33.3457211 -------------------------- Born effective charges -------------------------- 1 Ni -4.2415673 -0.0000000 0.0000000 0.0000000 -4.0634404 0.4609026 0.0000000 -0.4609026 -4.0634404 2 Ni -4.0634404 -0.0000000 -0.4609026 0.0000000 -4.2415673 -0.0000000 0.4609026 0.0000000 -4.0634404 3 Ni -4.2415673 -0.0000000 0.0000000 0.0000000 -4.0634404 -0.4609026 0.0000000 0.4609026 -4.0634404 4 Ni -4.0634404 -0.4609026 0.0000000 0.4609026 -4.0634404 -0.0000000 0.0000000 0.0000000 -4.2415673 5 Ni -4.0634404 0.4609026 0.0000000 -0.4609026 -4.0634404 -0.0000000 0.0000000 0.0000000 -4.2415673 6 Ni -4.0634404 -0.0000000 0.4609026 0.0000000 -4.2415673 -0.0000000 -0.4609026 0.0000000 -4.0634404 7 Zr 4.1863300 -0.0000000 -0.0850401 0.0000000 4.8539404 -0.0000000 0.0850401 0.0000000 4.1863300 8 Zr 4.8539404 -0.0000000 0.0000000 0.0000000 4.1863300 -0.0850401 0.0000000 0.0850401 4.1863300 9 Zr 4.8539404 -0.0000000 0.0000000 0.0000000 4.1863300 0.0850401 0.0000000 -0.0850401 4.1863300 10 Zr 4.1863300 0.0850401 0.0000000 -0.0850401 4.1863300 -0.0000000 0.0000000 0.0000000 4.8539404 11 Zr 4.1863300 -0.0850401 0.0000000 0.0850401 4.1863300 -0.0000000 0.0000000 0.0000000 4.8539404 12 Zr 4.1863300 -0.0000000 0.0850401 0.0000000 4.8539404 -0.0000000 -0.0850401 0.0000000 4.1863300 13 Sb -0.2145380 0.0399535 -0.4633055 -0.4633055 -0.2145380 0.0399535 0.0399535 -0.4633055 -0.2145380 14 Sb -0.2145380 0.4633055 0.0399535 -0.0399535 -0.2145380 0.4633055 -0.4633055 -0.0399535 -0.2145380 15 Sb -0.2145380 -0.0399535 0.4633055 0.4633055 -0.2145380 0.0399535 -0.0399535 -0.4633055 -0.2145380 16 Sb -0.2145380 0.0399535 0.4633055 -0.4633055 -0.2145380 -0.0399535 -0.0399535 0.4633055 -0.2145380 17 Sb -0.2145380 0.4633055 -0.0399535 -0.0399535 -0.2145380 -0.4633055 0.4633055 0.0399535 -0.2145380 18 Sb -0.2145380 -0.4633055 -0.0399535 0.0399535 -0.2145380 0.4633055 0.4633055 -0.0399535 -0.2145380 19 Sb -0.2145380 -0.4633055 0.0399535 0.0399535 -0.2145380 -0.4633055 -0.4633055 0.0399535 -0.2145380 20 Sb -0.2145380 -0.0399535 -0.4633055 0.4633055 -0.2145380 -0.0399535 0.0399535 0.4633055 -0.2145380 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] 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: 0.58, Number of G-points: 321, Lambda: 0.35 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/29) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 29 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.736 ( 0.000 0.000 0.000) 0.000 3.033 ( -0.000 0.000 0.000) 0.000 3.033 ( 0.000 0.000 0.000) 0.000 3.033 ( 0.000 0.000 0.000) 0.000 3.115 ( 0.000 0.000 0.000) 0.000 3.115 ( 0.000 0.000 0.000) 0.000 3.115 ( 0.000 0.000 0.000) 0.000 3.159 ( 0.000 0.000 0.000) 0.000 3.159 ( -0.000 0.000 0.000) 0.000 3.159 ( -0.000 0.000 0.000) 0.000 3.233 ( 0.000 0.000 0.000) 0.000 3.233 ( -0.000 0.000 0.000) 0.000 3.233 ( 0.000 0.000 0.000) 0.000 3.497 ( -0.000 0.000 0.000) 0.000 3.497 ( -0.000 0.000 0.000) 0.000 3.551 ( 0.000 0.000 0.000) 0.000 3.637 ( -0.000 0.000 0.000) 0.000 3.637 ( -0.000 -0.000 0.000) 0.000 3.937 ( 0.000 0.000 0.000) 0.000 3.937 ( 0.000 0.000 0.000) 0.000 3.937 ( 0.000 -0.000 0.000) 0.000 4.047 ( -0.000 0.000 0.000) 0.000 4.047 ( -0.000 -0.000 0.000) 0.000 4.047 ( 0.000 0.000 0.000) 0.000 4.619 ( 0.000 -0.000 0.000) 0.000 4.619 ( 0.000 -0.000 0.000) 0.000 4.619 ( 0.000 0.000 0.000) 0.000 4.934 ( 0.000 0.000 0.000) 0.000 4.934 ( 0.000 0.000 0.000) 0.000 4.934 ( -0.000 -0.000 0.000) 0.000 5.127 ( 0.000 -0.000 0.000) 0.000 5.127 ( 0.000 -0.000 0.000) 0.000 5.127 ( 0.000 0.000 0.000) 0.000 5.365 ( 0.000 0.000 0.000) 0.000 5.551 ( -0.000 -0.000 0.000) 0.000 5.551 ( 0.000 0.000 0.000) 0.000 5.572 ( 0.000 0.000 0.000) 0.000 5.572 ( 0.000 0.000 0.000) 0.000 5.572 ( 0.000 0.000 0.000) 0.000 6.046 ( -0.000 0.000 0.000) 0.000 6.046 ( 0.000 0.000 0.000) 0.000 6.046 ( -0.000 0.000 0.000) 0.000 6.519 ( 0.000 0.000 0.000) 0.000 6.519 ( 0.000 -0.000 0.000) 0.000 6.519 ( 0.000 0.000 0.000) 0.000 6.661 ( -0.000 0.000 0.000) 0.000 6.661 ( 0.000 -0.000 0.000) 0.000 6.661 ( 0.000 0.000 0.000) 0.000 6.759 ( 0.000 0.000 0.000) 0.000 6.759 ( 0.000 0.000 0.000) 0.000 6.759 ( -0.000 0.000 0.000) 0.000 7.828 ( 0.000 0.000 0.000) 0.000 8.204 ( 0.000 0.000 0.000) 0.000 8.204 ( 0.000 0.000 0.000) 0.000 8.204 ( 0.000 -0.000 0.000) 0.000 8.419 ( -0.000 0.000 0.000) 0.000 8.419 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/29) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.519 ( -0.000 18.460 18.460) 26.106 0.581 ( -0.000 20.670 20.670) 29.232 0.971 ( -0.000 34.440 34.440) 48.706 2.646 ( 0.000 -5.339 -5.339) 7.551 2.923 ( 0.000 -5.027 -5.027) 7.109 2.933 ( 0.000 -4.819 -4.819) 6.815 3.061 ( -0.000 1.592 1.592) 2.252 3.080 ( 0.000 -3.469 -3.469) 4.907 3.156 ( -0.000 0.397 0.397) 0.561 3.163 ( -0.000 0.613 0.613) 0.867 3.194 ( -0.000 2.141 2.141) 3.028 3.196 ( -0.000 2.167 2.167) 3.065 3.224 ( -0.000 2.308 2.308) 3.264 3.232 ( 0.000 -0.442 -0.442) 0.625 3.246 ( -0.000 3.196 3.196) 4.519 3.323 ( 0.000 -0.062 -0.062) 0.087 3.526 ( 0.000 -0.512 -0.512) 0.724 3.536 ( -0.000 1.050 1.050) 1.484 3.565 ( -0.000 0.737 0.737) 1.043 3.593 ( 0.000 -1.574 -1.574) 2.226 3.620 ( -0.000 2.338 2.338) 3.307 3.916 ( 0.000 -0.685 -0.685) 0.968 3.924 ( 0.000 -1.043 -1.043) 1.475 3.956 ( -0.000 1.201 1.201) 1.698 4.055 ( -0.000 0.222 0.222) 0.314 4.102 ( -0.000 3.344 3.344) 4.729 4.122 ( -0.000 4.936 4.936) 6.980 4.596 ( 0.000 -1.381 -1.381) 1.954 4.616 ( 0.000 -0.394 -0.394) 0.557 4.631 ( -0.000 0.874 0.874) 1.235 4.917 ( 0.000 -1.271 -1.271) 1.797 4.924 ( 0.000 -0.631 -0.631) 0.892 5.027 ( 0.000 -0.923 -0.923) 1.306 5.082 ( 0.000 -3.025 -3.025) 4.278 5.100 ( 0.000 -1.856 -1.856) 2.625 5.296 ( 0.000 -5.035 -5.035) 7.120 5.356 ( 0.000 -2.894 -2.894) 4.092 5.431 ( 0.000 -5.953 -5.953) 8.419 5.432 ( 0.000 -3.416 -3.416) 4.831 5.555 ( 0.000 -1.140 -1.140) 1.612 5.626 ( -0.000 1.708 1.708) 2.415 5.718 ( -0.000 5.287 5.287) 7.477 6.052 ( -0.000 0.447 0.447) 0.632 6.089 ( -0.000 1.755 1.755) 2.482 6.091 ( -0.000 2.751 2.751) 3.891 6.503 ( 0.000 -1.158 -1.158) 1.638 6.514 ( 0.000 -0.263 -0.263) 0.372 6.518 ( -0.000 0.031 0.031) 0.044 6.653 ( 0.000 -0.490 -0.490) 0.692 6.659 ( 0.000 -0.038 -0.038) 0.053 6.750 ( 0.000 -0.633 -0.633) 0.895 6.756 ( 0.000 -0.158 -0.158) 0.223 6.759 ( 0.000 -0.007 -0.007) 0.011 6.931 ( 0.000 -0.924 -0.924) 1.307 7.854 ( -0.000 1.805 1.805) 2.552 8.209 ( -0.000 0.317 0.317) 0.448 8.216 ( -0.000 0.831 0.831) 1.175 8.339 ( 0.000 -0.539 -0.539) 0.762 8.411 ( 0.000 -0.580 -0.580) 0.820 8.416 ( 0.000 -0.266 -0.266) 0.376 ======================= Grid point 2 (3/29) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( -0.000 17.372 17.372) 24.568 1.139 ( -0.000 19.490 19.490) 27.564 1.893 ( -0.000 31.613 31.613) 44.707 2.472 ( 0.000 -7.217 -7.217) 10.207 2.775 ( 0.000 -6.271 -6.271) 8.868 2.814 ( 0.000 -3.146 -3.146) 4.450 2.970 ( 0.000 -3.812 -3.812) 5.391 3.093 ( 0.000 -0.071 -0.071) 0.100 3.121 ( 0.000 -3.018 -3.018) 4.268 3.183 ( -0.000 2.194 2.194) 3.102 3.190 ( 0.000 -2.072 -2.072) 2.930 3.197 ( 0.000 -0.295 -0.295) 0.417 3.269 ( -0.000 2.520 2.520) 3.563 3.316 ( -0.000 3.375 3.375) 4.773 3.347 ( -0.000 1.753 1.753) 2.478 3.362 ( -0.000 3.892 3.892) 5.504 3.445 ( 0.000 -4.848 -4.848) 6.856 3.497 ( 0.000 -1.084 -1.084) 1.533 3.549 ( 0.000 -0.454 -0.454) 0.643 3.634 ( -0.000 1.402 1.402) 1.982 3.785 ( -0.000 6.529 6.529) 9.233 3.886 ( 0.000 -1.237 -1.237) 1.750 3.931 ( -0.000 1.603 1.603) 2.267 4.004 ( -0.000 2.588 2.588) 3.660 4.058 ( -0.000 0.310 0.310) 0.439 4.204 ( -0.000 3.599 3.599) 5.090 4.276 ( -0.000 5.491 5.491) 7.766 4.563 ( 0.000 -0.516 -0.516) 0.730 4.575 ( 0.000 -3.095 -3.095) 4.377 4.665 ( -0.000 1.529 1.529) 2.162 4.864 ( 0.000 -2.416 -2.416) 3.417 4.901 ( 0.000 -1.412 -1.412) 1.997 4.979 ( 0.000 -3.839 -3.839) 5.429 4.992 ( 0.000 -1.547 -1.547) 2.187 5.032 ( 0.000 -2.878 -2.878) 4.070 5.090 ( 0.000 -8.851 -8.851) 12.517 5.248 ( 0.000 -4.667 -4.667) 6.600 5.257 ( 0.000 -6.212 -6.212) 8.785 5.374 ( 0.000 -0.842 -0.842) 1.191 5.514 ( 0.000 -1.755 -1.755) 2.483 5.671 ( -0.000 1.651 1.651) 2.335 5.832 ( -0.000 2.457 2.457) 3.474 6.078 ( -0.000 1.607 1.607) 2.273 6.152 ( -0.000 2.595 2.595) 3.670 6.172 ( -0.000 2.720 2.720) 3.846 6.454 ( 0.000 -2.371 -2.371) 3.352 6.512 ( -0.000 0.322 0.322) 0.456 6.525 ( -0.000 0.528 0.528) 0.747 6.635 ( 0.000 -0.773 -0.773) 1.094 6.660 ( -0.000 0.046 0.046) 0.065 6.726 ( 0.000 -0.988 -0.988) 1.398 6.751 ( 0.000 -0.149 -0.149) 0.210 6.756 ( 0.000 -0.275 -0.275) 0.389 6.894 ( 0.000 -1.698 -1.698) 2.402 7.922 ( -0.000 3.033 3.033) 4.289 8.216 ( 0.000 -0.076 -0.076) 0.107 8.246 ( -0.000 1.247 1.247) 1.763 8.317 ( 0.000 -0.906 -0.906) 1.281 8.392 ( 0.000 -0.643 -0.643) 0.910 8.405 ( 0.000 -0.524 -0.524) 0.742 ======================= Grid point 3 (4/29) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.475 ( -0.000 15.428 15.428) 21.819 1.651 ( -0.000 16.925 16.925) 23.935 2.239 ( 0.000 -9.376 -9.376) 13.259 2.507 ( 0.000 -8.080 -8.080) 11.427 2.722 ( -0.000 21.820 21.820) 30.858 2.777 ( -0.000 0.500 0.500) 0.708 2.893 ( 0.000 -1.899 -1.899) 2.685 3.049 ( 0.000 -1.581 -1.581) 2.236 3.063 ( 0.000 -1.505 -1.505) 2.128 3.134 ( 0.000 -1.214 -1.214) 1.717 3.186 ( 0.000 -0.739 -0.739) 1.045 3.268 ( -0.000 1.429 1.429) 2.021 3.308 ( 0.000 -1.563 -1.563) 2.211 3.324 ( -0.000 1.348 1.348) 1.906 3.403 ( -0.000 1.642 1.642) 2.323 3.407 ( -0.000 2.241 2.241) 3.169 3.447 ( -0.000 1.953 1.953) 2.762 3.456 ( 0.000 -1.692 -1.692) 2.393 3.561 ( -0.000 1.085 1.085) 1.534 3.636 ( 0.000 -0.980 -0.980) 1.386 3.789 ( 0.000 -2.366 -2.366) 3.346 3.953 ( 0.000 -1.040 -1.040) 1.471 4.008 ( -0.000 6.398 6.398) 9.048 4.079 ( -0.000 1.023 1.023) 1.446 4.091 ( -0.000 2.341 2.341) 3.310 4.271 ( 0.000 -0.585 -0.585) 0.828 4.394 ( -0.000 2.530 2.530) 3.578 4.430 ( 0.000 -5.252 -5.252) 7.427 4.595 ( -0.000 3.199 3.199) 4.525 4.713 ( -0.000 1.730 1.730) 2.446 4.794 ( 0.000 -2.408 -2.408) 3.405 4.805 ( 0.000 -4.020 -4.020) 5.685 4.880 ( 0.000 -3.939 -3.939) 5.571 4.934 ( 0.000 -3.272 -3.272) 4.627 4.939 ( 0.000 -1.269 -1.269) 1.794 4.956 ( 0.000 -1.894 -1.894) 2.678 5.101 ( 0.000 -4.394 -4.394) 6.214 5.119 ( 0.000 -4.069 -4.069) 5.755 5.376 ( -0.000 0.803 0.803) 1.135 5.462 ( 0.000 -1.930 -1.930) 2.729 5.723 ( -0.000 2.146 2.146) 3.035 5.845 ( 0.000 -1.227 -1.227) 1.736 6.145 ( -0.000 2.952 2.952) 4.174 6.224 ( -0.000 2.519 2.519) 3.562 6.225 ( -0.000 0.912 0.912) 1.290 6.377 ( 0.000 -3.015 -3.015) 4.264 6.536 ( -0.000 1.305 1.305) 1.845 6.546 ( -0.000 0.905 0.905) 1.280 6.613 ( 0.000 -0.739 -0.739) 1.045 6.648 ( 0.000 -1.194 -1.194) 1.688 6.711 ( -0.000 0.156 0.156) 0.221 6.743 ( 0.000 -0.594 -0.594) 0.841 6.754 ( -0.000 0.498 0.498) 0.704 6.840 ( 0.000 -2.093 -2.093) 2.960 8.015 ( -0.000 3.507 3.507) 4.960 8.188 ( 0.000 -2.070 -2.070) 2.928 8.280 ( -0.000 1.099 1.099) 1.554 8.303 ( 0.000 -0.029 -0.029) 0.041 8.377 ( 0.000 -0.409 -0.409) 0.578 8.388 ( 0.000 -0.645 -0.645) 0.912 ======================= Grid point 4 (5/29) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.849 ( 0.000 -9.734 -9.734) 13.765 1.849 ( -0.000 9.734 9.734) 13.765 2.174 ( 0.000 -11.720 -11.720) 16.575 2.174 ( -0.000 11.720 11.720) 16.575 2.825 ( 0.000 -2.461 -2.461) 3.480 2.825 ( -0.000 2.461 2.461) 3.480 3.031 ( 0.000 -0.593 -0.593) 0.839 3.031 ( -0.000 0.593 0.593) 0.839 3.128 ( 0.000 -3.203 -3.203) 4.530 3.128 ( -0.000 3.203 3.203) 4.530 3.200 ( 0.000 -4.912 -4.912) 6.947 3.200 ( -0.000 4.912 4.912) 6.947 3.365 ( 0.000 -0.068 -0.068) 0.097 3.365 ( -0.000 0.068 0.068) 0.097 3.419 ( 0.000 -0.077 -0.077) 0.109 3.419 ( -0.000 0.077 0.077) 0.109 3.453 ( 0.000 -1.145 -1.145) 1.619 3.453 ( -0.000 1.145 1.145) 1.619 3.598 ( 0.000 -1.510 -1.510) 2.135 3.598 ( -0.000 1.510 1.510) 2.135 3.817 ( 0.000 -6.056 -6.056) 8.565 3.817 ( -0.000 6.056 6.056) 8.565 4.101 ( 0.000 -0.633 -0.633) 0.895 4.101 ( -0.000 0.633 0.633) 0.895 4.155 ( 0.000 -4.371 -4.371) 6.182 4.155 ( -0.000 4.371 4.371) 6.182 4.418 ( 0.000 -0.676 -0.676) 0.956 4.418 ( -0.000 0.676 0.676) 0.956 4.712 ( 0.000 -3.639 -3.639) 5.147 4.712 ( -0.000 3.639 3.639) 5.147 4.748 ( 0.000 -0.308 -0.308) 0.436 4.748 ( -0.000 0.308 0.308) 0.436 4.840 ( 0.000 -2.265 -2.265) 3.204 4.840 ( -0.000 2.265 2.265) 3.204 4.924 ( 0.000 -0.341 -0.341) 0.482 4.924 ( -0.000 0.341 0.341) 0.482 5.050 ( 0.000 -0.617 -0.617) 0.873 5.050 ( -0.000 0.617 0.617) 0.873 5.411 ( 0.000 -1.625 -1.625) 2.298 5.411 ( -0.000 1.625 1.625) 2.298 5.788 ( 0.000 -2.453 -2.453) 3.469 5.788 ( -0.000 2.453 2.453) 3.469 6.215 ( 0.000 -1.659 -1.659) 2.346 6.215 ( -0.000 1.659 1.659) 2.346 6.295 ( 0.000 -2.748 -2.748) 3.886 6.295 ( -0.000 2.748 2.748) 3.886 6.564 ( 0.000 -0.036 -0.036) 0.051 6.564 ( -0.000 0.036 0.036) 0.051 6.609 ( 0.000 -0.957 -0.957) 1.353 6.609 ( -0.000 0.957 0.957) 1.353 6.725 ( 0.000 -0.670 -0.670) 0.948 6.725 ( -0.000 0.670 0.670) 0.948 6.785 ( 0.000 -1.705 -1.705) 2.411 6.785 ( -0.000 1.705 1.705) 2.411 8.110 ( 0.000 -3.269 -3.269) 4.623 8.110 ( -0.000 3.269 3.269) 4.623 8.302 ( 0.000 -0.351 -0.351) 0.497 8.302 ( -0.000 0.351 0.351) 0.497 8.374 ( 0.000 -0.236 -0.236) 0.334 8.374 ( -0.000 0.236 0.236) 0.334 ======================= Grid point 10 (6/29) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( 12.533 12.533 20.031) 26.747 0.956 ( 12.933 12.933 20.204) 27.253 1.653 ( 16.404 16.404 39.801) 46.068 2.535 ( -3.846 -3.846 -5.711) 7.887 2.822 ( -3.788 -3.788 -5.425) 7.624 2.834 ( -3.610 -3.610 -3.441) 6.156 2.990 ( -1.669 -1.669 -7.235) 7.610 3.091 ( 3.276 3.276 -4.062) 6.161 3.142 ( 1.224 1.224 -3.901) 4.268 3.145 ( 2.833 2.833 -2.536) 4.742 3.202 ( -2.108 -2.108 0.380) 3.006 3.207 ( -3.589 -3.589 2.281) 5.565 3.267 ( 0.885 0.885 3.120) 3.361 3.281 ( 1.342 1.342 4.496) 4.880 3.332 ( 0.909 0.909 1.444) 1.934 3.340 ( 0.805 0.805 7.525) 7.610 3.489 ( -1.011 -1.011 -3.309) 3.605 3.492 ( -1.819 -1.819 -2.192) 3.379 3.569 ( -1.783 -1.783 1.049) 2.730 3.645 ( 2.048 2.048 3.563) 4.592 3.704 ( 1.152 1.152 6.823) 7.014 3.892 ( 0.799 0.799 -1.618) 1.974 3.923 ( 1.166 1.166 1.295) 2.096 3.982 ( -0.438 -0.438 2.718) 2.787 4.111 ( 3.740 3.740 -0.527) 5.315 4.124 ( 2.726 2.726 1.254) 4.054 4.243 ( 0.416 0.416 9.684) 9.702 4.557 ( 0.325 0.325 -3.663) 3.691 4.602 ( -2.174 -2.174 -0.007) 3.074 4.658 ( 1.560 1.560 1.158) 2.492 4.892 ( -0.947 -0.947 -1.789) 2.234 4.899 ( -0.762 -0.762 -1.789) 2.088 4.997 ( -0.132 -0.132 -3.434) 3.439 5.028 ( -2.204 -2.204 -2.923) 4.274 5.041 ( -2.158 -2.158 -2.986) 4.270 5.171 ( -4.194 -4.194 -8.677) 10.510 5.275 ( -0.929 -0.929 -7.477) 7.592 5.335 ( -4.366 -4.366 -4.897) 7.880 5.351 ( -2.303 -2.303 -3.674) 4.910 5.493 ( -3.314 -3.314 -1.079) 4.810 5.680 ( 6.225 6.225 -2.335) 9.109 5.816 ( -0.106 -0.106 7.272) 7.274 6.085 ( 1.814 1.814 0.269) 2.579 6.097 ( 2.507 2.507 0.534) 3.585 6.167 ( -0.230 -0.230 6.133) 6.142 6.475 ( -0.483 -0.483 -2.496) 2.588 6.511 ( -0.203 -0.203 -0.078) 0.298 6.515 ( -0.148 -0.148 0.480) 0.524 6.649 ( 0.035 0.035 -0.651) 0.653 6.655 ( 0.243 0.243 -0.308) 0.461 6.735 ( -0.458 -0.458 -1.372) 1.517 6.743 ( 0.100 0.100 -1.208) 1.217 6.764 ( -0.606 -0.606 0.927) 1.263 6.905 ( -2.165 -2.165 -0.582) 3.116 7.901 ( 1.605 1.605 3.221) 3.941 8.222 ( 0.504 0.504 0.324) 0.783 8.230 ( 0.718 0.718 0.752) 1.263 8.326 ( -0.611 -0.611 -0.733) 1.133 8.393 ( -0.001 -0.001 -1.538) 1.538 8.412 ( -0.720 -0.720 0.185) 1.035 ======================= Grid point 11 (7/29) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.360 ( 10.958 11.802 18.535) 24.554 1.450 ( 5.874 16.987 18.490) 25.787 2.377 ( 1.085 -6.610 -5.293) 8.538 2.413 ( 6.061 16.041 29.886) 34.456 2.681 ( -0.196 -5.728 -5.393) 7.870 2.743 ( -4.386 -2.159 -2.454) 5.470 2.878 ( -3.232 0.831 -5.922) 6.798 3.014 ( -2.337 -0.289 -6.307) 6.732 3.082 ( -1.804 -3.145 -2.350) 4.321 3.154 ( 2.337 0.900 -2.640) 3.639 3.188 ( -0.938 0.897 0.114) 1.303 3.229 ( 0.908 2.984 1.958) 3.683 3.315 ( 0.485 -0.823 2.399) 2.583 3.349 ( -0.080 0.644 1.846) 1.956 3.370 ( 0.104 1.715 0.251) 1.736 3.418 ( 0.899 -1.471 1.283) 2.149 3.436 ( -1.212 -1.706 4.136) 4.635 3.466 ( -1.209 -1.961 1.341) 2.665 3.566 ( 1.170 -0.064 0.875) 1.462 3.677 ( 1.201 -2.474 2.023) 3.413 3.757 ( -6.128 -0.998 0.128) 6.210 3.946 ( 2.457 3.657 2.025) 4.849 3.991 ( 3.644 1.642 5.230) 6.582 4.046 ( -0.155 3.336 3.989) 5.203 4.112 ( 5.730 -0.228 0.180) 5.737 4.216 ( -1.446 5.403 0.513) 5.617 4.368 ( -0.961 -0.080 6.361) 6.434 4.508 ( 0.922 -1.952 -4.255) 4.771 4.562 ( -1.616 -0.668 0.407) 1.795 4.700 ( 2.545 2.569 0.457) 3.645 4.832 ( 0.381 -2.298 -3.134) 3.905 4.853 ( -1.242 -2.278 -2.878) 3.875 4.930 ( 0.268 -3.211 -4.733) 5.726 4.962 ( -1.883 -3.089 -5.686) 6.739 4.965 ( -0.247 -1.969 -3.363) 3.905 4.975 ( -1.040 -1.644 -3.375) 3.896 5.144 ( -0.990 -2.187 -7.486) 7.861 5.179 ( -0.228 -5.532 -5.580) 7.860 5.304 ( -6.658 2.096 -3.741) 7.920 5.446 ( -4.523 -3.589 0.989) 5.858 5.730 ( 6.181 5.015 -1.383) 8.079 5.878 ( 0.964 -1.247 2.295) 2.785 6.117 ( 2.143 2.422 1.124) 3.424 6.160 ( 0.750 4.578 0.047) 4.640 6.243 ( -0.406 -1.114 5.746) 5.867 6.420 ( 0.340 -2.060 -2.689) 3.405 6.518 ( -0.499 0.757 0.746) 1.174 6.531 ( -0.329 0.461 1.325) 1.441 6.632 ( 0.969 -0.702 -0.815) 1.448 6.658 ( 0.207 0.222 -0.383) 0.489 6.704 ( -0.671 -0.271 -1.636) 1.789 6.728 ( -0.296 0.749 -1.799) 1.971 6.767 ( -0.580 -1.286 1.406) 1.992 6.858 ( -2.439 -2.984 -0.861) 3.949 7.981 ( 1.344 2.599 3.913) 4.886 8.217 ( 0.854 -1.190 -0.777) 1.658 8.256 ( -0.517 1.529 0.345) 1.651 8.306 ( -0.512 -0.842 -0.178) 1.002 8.376 ( 0.252 0.533 -1.307) 1.434 8.400 ( -0.330 -0.985 -0.055) 1.041 ======================= Grid point 12 (8/29) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.756 ( 8.141 10.480 15.497) 20.402 1.896 ( 4.454 10.983 12.724) 17.389 2.158 ( 4.350 -7.525 -5.414) 10.240 2.367 ( 2.093 -12.539 -12.102) 17.552 2.732 ( -6.992 4.109 -1.556) 8.258 2.789 ( -7.074 1.378 -4.619) 8.560 2.965 ( -3.953 0.442 0.237) 3.985 2.992 ( -4.038 0.201 0.619) 4.090 3.068 ( 1.481 4.804 10.037) 11.225 3.156 ( 2.249 2.193 1.899) 3.670 3.188 ( 1.332 -0.463 1.082) 1.778 3.269 ( 1.119 -3.053 -0.949) 3.387 3.320 ( 0.995 4.418 2.623) 5.233 3.388 ( -0.443 -2.089 3.965) 4.504 3.394 ( -1.042 2.026 -0.858) 2.434 3.433 ( -0.357 -1.328 0.803) 1.592 3.439 ( 0.347 0.720 0.206) 0.825 3.481 ( -0.371 -1.801 2.756) 3.313 3.593 ( 2.158 1.118 2.404) 3.419 3.653 ( 1.728 -3.448 0.809) 3.941 3.757 ( -3.667 -0.028 4.080) 5.485 3.919 ( 0.733 -6.571 -4.880) 8.218 4.087 ( -0.005 1.103 1.826) 2.133 4.109 ( -0.506 -0.567 0.386) 0.852 4.145 ( 5.857 2.832 3.358) 7.321 4.228 ( 0.611 -3.313 -1.753) 3.798 4.395 ( 0.548 2.665 -0.492) 2.765 4.435 ( 1.314 -1.919 -0.161) 2.332 4.631 ( -2.044 4.653 3.074) 5.939 4.713 ( -0.891 0.279 -2.761) 2.914 4.761 ( 0.099 -1.307 -2.030) 2.416 4.781 ( -0.115 -3.488 -0.862) 3.594 4.825 ( 0.532 1.061 -1.987) 2.314 4.891 ( 1.401 -2.381 -2.838) 3.961 4.920 ( 0.721 1.089 -2.562) 2.876 4.942 ( 0.984 -0.254 -1.042) 1.456 5.040 ( -0.849 -0.155 -3.636) 3.737 5.058 ( -0.270 -1.370 -4.053) 4.287 5.293 ( -8.805 4.297 -4.528) 10.793 5.420 ( -3.471 -4.136 3.117) 6.235 5.783 ( 4.518 3.867 -0.166) 5.949 5.856 ( 3.233 -2.099 -1.012) 3.986 6.173 ( 0.890 3.826 -0.340) 3.943 6.205 ( 1.272 3.281 -1.872) 3.986 6.293 ( -0.292 -1.605 4.541) 4.825 6.354 ( 0.686 -3.597 -0.726) 3.734 6.549 ( -0.595 1.081 1.414) 1.877 6.560 ( -0.364 0.171 1.814) 1.858 6.610 ( 0.779 -0.403 -0.895) 1.253 6.631 ( 0.145 -1.851 -1.123) 2.169 6.703 ( -0.530 2.111 -1.143) 2.458 6.716 ( -0.405 1.331 -2.028) 2.459 6.773 ( -1.045 -1.143 2.269) 2.747 6.805 ( -2.064 -3.026 -0.401) 3.685 8.075 ( 1.114 2.897 3.870) 4.961 8.162 ( 0.953 -3.108 -2.424) 4.055 8.275 ( -1.660 1.460 -0.626) 2.297 8.303 ( -0.436 -0.541 0.714) 0.996 8.372 ( 0.578 0.685 -0.374) 0.971 8.385 ( 0.262 -0.709 -0.390) 0.850 ======================= Grid point 19 (9/29) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.780 ( 10.712 10.712 17.517) 23.159 1.796 ( 10.696 10.696 15.576) 21.712 2.305 ( -1.351 -1.351 -5.125) 5.470 2.520 ( -3.051 -3.051 -7.481) 8.636 2.601 ( -4.802 -4.802 -9.132) 11.380 2.670 ( -3.084 -3.084 -6.334) 7.690 2.939 ( -3.195 -3.195 2.313) 5.076 2.944 ( 1.548 1.548 10.731) 10.952 3.072 ( -1.175 -1.175 5.383) 5.633 3.167 ( 1.335 1.335 -1.709) 2.546 3.176 ( 3.787 3.787 3.466) 6.379 3.281 ( 1.325 1.325 2.287) 2.957 3.335 ( 1.258 1.258 -1.674) 2.443 3.344 ( 0.179 0.179 -0.623) 0.673 3.397 ( -0.057 -0.057 4.067) 4.068 3.435 ( -0.374 -0.374 -0.432) 0.684 3.448 ( -1.921 -1.921 2.963) 4.021 3.494 ( -2.270 -2.270 2.247) 3.918 3.609 ( 2.121 2.121 3.827) 4.863 3.707 ( -2.845 -2.845 2.435) 4.703 3.708 ( -2.206 -2.206 3.687) 4.829 3.982 ( 0.957 0.957 -0.580) 1.473 4.081 ( -1.330 -1.330 0.371) 1.917 4.100 ( 0.350 0.350 2.389) 2.440 4.196 ( 4.324 4.324 1.788) 6.371 4.228 ( 1.474 1.474 3.198) 3.817 4.379 ( -0.485 -0.485 -1.059) 1.261 4.496 ( 1.321 1.321 -2.147) 2.846 4.557 ( -0.989 -0.989 1.627) 2.145 4.708 ( -0.393 -0.393 -5.079) 5.109 4.773 ( -0.829 -0.829 -2.719) 2.962 4.808 ( -1.513 -1.513 -2.988) 3.675 4.826 ( 0.003 0.003 -1.067) 1.067 4.913 ( 1.232 1.232 -3.194) 3.638 4.924 ( 0.100 0.100 -2.035) 2.040 4.941 ( 0.715 0.715 -2.058) 2.293 5.033 ( -0.509 -0.509 -6.090) 6.132 5.101 ( -2.032 -2.032 -4.572) 5.400 5.148 ( -2.174 -2.174 -6.116) 6.845 5.426 ( -5.250 -5.250 4.872) 8.881 5.790 ( 5.635 5.635 -1.672) 8.143 5.895 ( 0.448 0.448 -1.438) 1.571 6.154 ( 2.668 2.668 -0.401) 3.794 6.186 ( 3.099 3.099 -0.881) 4.471 6.305 ( -1.260 -1.260 4.783) 5.105 6.387 ( -1.298 -1.298 -1.143) 2.163 6.535 ( 0.545 0.545 2.151) 2.285 6.555 ( -0.158 -0.158 2.395) 2.406 6.629 ( 0.193 0.193 -1.358) 1.385 6.656 ( -0.052 -0.052 -0.744) 0.748 6.665 ( -0.587 -0.587 -1.675) 1.869 6.698 ( 0.251 0.251 -2.308) 2.335 6.776 ( -1.149 -1.149 1.649) 2.314 6.811 ( -3.088 -3.088 0.104) 4.369 8.062 ( 2.133 2.133 4.092) 5.084 8.211 ( -0.472 -0.472 -1.447) 1.594 8.233 ( -0.559 -0.559 -1.594) 1.779 8.304 ( -0.658 -0.658 1.077) 1.423 8.371 ( 0.888 0.888 -0.569) 1.379 8.392 ( -0.270 -0.270 -0.484) 0.616 ======================= Grid point 20 (10/29) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.061 ( 9.047 -2.060 2.060) 9.504 2.074 ( 8.844 -2.472 2.472) 9.510 2.229 ( 5.416 -0.588 0.588) 5.479 2.287 ( 5.163 -1.106 1.106) 5.394 2.517 ( -13.155 7.259 -7.259) 16.686 2.593 ( -7.544 5.441 -5.441) 10.776 2.956 ( -5.340 -5.632 5.632) 9.590 2.965 ( -4.591 -4.972 4.972) 8.397 3.089 ( 0.521 1.908 -1.908) 2.749 3.163 ( 1.020 2.268 -2.268) 3.366 3.266 ( 1.078 -1.262 1.262) 2.085 3.287 ( 0.491 -0.656 0.656) 1.050 3.369 ( 0.384 -1.235 1.235) 1.789 3.377 ( 1.520 0.594 -0.594) 1.737 3.410 ( -1.156 -1.700 1.700) 2.668 3.420 ( -1.294 1.080 -1.080) 2.002 3.455 ( -0.712 -2.754 2.754) 3.959 3.489 ( -3.425 -2.254 2.254) 4.679 3.693 ( 0.716 -3.626 3.626) 5.178 3.694 ( -0.068 -2.599 2.599) 3.677 3.850 ( 2.898 -3.005 3.005) 5.144 3.857 ( 2.653 -2.421 2.421) 4.332 4.046 ( -6.153 2.229 -2.229) 6.913 4.110 ( -0.391 -0.749 0.749) 1.130 4.259 ( 3.614 -1.202 1.202) 3.994 4.262 ( 2.312 -1.090 1.090) 2.778 4.422 ( 3.092 0.833 -0.833) 3.309 4.431 ( 3.759 1.185 -1.185) 4.116 4.573 ( -6.486 4.486 -4.486) 9.073 4.630 ( -1.256 1.699 -1.699) 2.711 4.767 ( -0.724 -1.594 1.594) 2.368 4.774 ( -0.692 -1.467 1.467) 2.187 4.844 ( 4.706 1.999 -1.999) 5.490 4.891 ( 1.078 2.069 -2.069) 3.118 4.908 ( 2.115 0.982 -0.982) 2.531 4.930 ( -0.113 1.787 -1.787) 2.529 5.005 ( 1.318 1.046 -1.046) 1.981 5.010 ( 0.871 1.748 -1.748) 2.621 5.105 ( -7.063 4.441 -4.441) 9.451 5.424 ( -5.576 -5.897 5.897) 10.032 5.831 ( 5.191 2.525 -2.525) 6.301 5.872 ( 1.902 2.299 -2.299) 3.767 6.174 ( 2.303 2.150 -2.150) 3.815 6.202 ( 3.119 3.346 -3.346) 5.667 6.336 ( -0.651 -2.744 2.744) 3.934 6.362 ( -1.576 -1.741 1.741) 2.924 6.576 ( 1.226 -1.403 1.403) 2.332 6.578 ( -0.408 -1.396 1.396) 2.016 6.601 ( -0.024 0.412 -0.412) 0.583 6.633 ( 0.054 -0.342 0.342) 0.487 6.661 ( -1.290 1.704 -1.704) 2.733 6.681 ( -0.688 1.775 -1.775) 2.603 6.783 ( -1.646 -1.565 1.565) 2.759 6.785 ( -1.898 -1.798 1.798) 3.173 8.142 ( 1.563 -0.476 0.476) 1.701 8.154 ( 1.887 -0.887 0.887) 2.266 8.224 ( -2.990 1.671 -1.671) 3.812 8.309 ( -0.817 -1.120 1.120) 1.782 8.378 ( 0.781 0.510 -0.510) 1.063 8.383 ( 0.403 0.439 -0.439) 0.741 ======================= Grid point 82 (11/29) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( 15.068 15.068 15.068) 26.098 1.338 ( 15.068 15.068 15.068) 26.098 2.216 ( 21.759 21.759 21.759) 37.688 2.437 ( -3.166 -3.166 -3.166) 5.484 2.725 ( -3.663 -3.663 -3.663) 6.345 2.725 ( -3.663 -3.663 -3.663) 6.345 2.912 ( -3.166 -3.166 -3.166) 5.484 3.049 ( -5.386 -5.386 -5.386) 9.329 3.049 ( -5.386 -5.386 -5.386) 9.329 3.189 ( 0.411 0.411 0.411) 0.712 3.189 ( 0.411 0.411 0.411) 0.712 3.214 ( 2.368 2.368 2.368) 4.102 3.336 ( 1.921 1.921 1.921) 3.327 3.336 ( 1.921 1.921 1.921) 3.327 3.340 ( 0.697 0.697 0.697) 1.208 3.380 ( 2.194 2.194 2.194) 3.800 3.446 ( -1.177 -1.177 -1.177) 2.039 3.446 ( -1.177 -1.177 -1.177) 2.039 3.552 ( 0.229 0.229 0.229) 0.397 3.695 ( -0.417 -0.417 -0.417) 0.723 3.695 ( -0.417 -0.417 -0.417) 0.723 3.970 ( 3.659 3.659 3.659) 6.338 3.970 ( 3.659 3.659 3.659) 6.338 3.997 ( 1.238 1.238 1.238) 2.144 4.193 ( 1.262 1.262 1.262) 2.185 4.193 ( 1.262 1.262 1.262) 2.185 4.290 ( 4.012 4.012 4.012) 6.948 4.545 ( -1.363 -1.363 -1.363) 2.360 4.545 ( -1.363 -1.363 -1.363) 2.360 4.716 ( 2.345 2.345 2.345) 4.061 4.860 ( -1.752 -1.752 -1.752) 3.035 4.860 ( -1.752 -1.752 -1.752) 3.035 4.974 ( -1.750 -1.750 -1.750) 3.030 4.974 ( -1.750 -1.750 -1.750) 3.030 4.986 ( -0.870 -0.870 -0.870) 1.507 5.013 ( -6.981 -6.981 -6.981) 12.092 5.213 ( -3.726 -3.726 -3.726) 6.454 5.248 ( -3.351 -3.351 -3.351) 5.803 5.248 ( -3.351 -3.351 -3.351) 5.803 5.377 ( -3.984 -3.984 -3.984) 6.901 5.830 ( 2.504 2.504 2.504) 4.337 5.830 ( 2.504 2.504 2.504) 4.337 6.140 ( 1.787 1.787 1.787) 3.094 6.173 ( 1.912 1.912 1.912) 3.311 6.173 ( 1.912 1.912 1.912) 3.311 6.453 ( -1.425 -1.425 -1.425) 2.469 6.509 ( 0.109 0.109 0.109) 0.188 6.509 ( 0.109 0.109 0.109) 0.188 6.657 ( 0.206 0.206 0.206) 0.356 6.657 ( 0.206 0.206 0.206) 0.356 6.712 ( -1.269 -1.269 -1.269) 2.198 6.744 ( -0.332 -0.332 -0.332) 0.574 6.744 ( -0.332 -0.332 -0.332) 0.574 6.840 ( -2.424 -2.424 -2.424) 4.199 7.963 ( 2.774 2.774 2.774) 4.805 8.239 ( 0.281 0.281 0.281) 0.486 8.239 ( 0.281 0.281 0.281) 0.486 8.305 ( -0.961 -0.961 -0.961) 1.665 8.392 ( -0.287 -0.287 -0.287) 0.498 8.392 ( -0.287 -0.287 -0.287) 0.498 ======================= Grid point 83 (12/29) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.720 ( 14.626 13.168 13.168) 23.679 1.783 ( 8.942 15.442 15.442) 23.598 2.327 ( 5.099 -5.611 -5.611) 9.431 2.545 ( 2.846 -7.326 -7.326) 10.745 2.649 ( -6.670 -0.733 -0.733) 6.751 2.688 ( -5.478 3.767 3.767) 7.641 2.882 ( -6.586 -3.238 -3.238) 8.021 2.923 ( -9.448 -3.922 -3.922) 10.956 2.967 ( 6.507 8.837 8.837) 14.090 3.184 ( 1.052 -0.636 -0.636) 1.384 3.199 ( 0.811 0.685 0.685) 1.264 3.271 ( -0.482 1.107 1.107) 1.639 3.345 ( 1.522 0.677 0.677) 1.798 3.355 ( 1.283 -0.520 -0.520) 1.478 3.390 ( -1.548 1.385 1.385) 2.497 3.406 ( 1.769 0.040 0.040) 1.770 3.438 ( -0.697 1.271 1.271) 1.927 3.451 ( 0.673 0.318 0.318) 0.809 3.592 ( 1.439 2.640 2.640) 4.002 3.667 ( -0.134 -0.741 -0.741) 1.056 3.676 ( -2.983 -0.387 -0.387) 3.033 3.998 ( 3.344 -1.617 -1.617) 4.051 4.065 ( 1.212 2.279 2.279) 3.443 4.082 ( -1.110 1.834 1.834) 2.822 4.199 ( 5.079 1.346 1.346) 5.424 4.231 ( -0.272 0.764 0.764) 1.114 4.395 ( 2.067 2.467 2.467) 4.055 4.493 ( 2.775 -1.983 -1.983) 3.946 4.554 ( -2.574 2.412 2.412) 4.274 4.747 ( -0.385 -2.543 -2.543) 3.617 4.792 ( -1.335 -3.004 -3.004) 4.452 4.797 ( -1.192 -2.457 -2.457) 3.674 4.846 ( -0.511 -1.452 -1.452) 2.116 4.937 ( 0.722 -1.402 -1.402) 2.110 4.950 ( 0.118 -0.003 -0.003) 0.118 4.961 ( 0.274 -0.821 -0.821) 1.194 5.098 ( 1.237 -4.621 -4.621) 6.652 5.099 ( -1.707 -3.864 -3.864) 5.725 5.233 ( -7.846 0.123 0.123) 7.847 5.293 ( -7.487 -2.193 -2.193) 8.104 5.856 ( 4.960 0.994 0.994) 5.155 5.895 ( 1.550 0.605 0.605) 1.770 6.185 ( 2.873 1.847 1.847) 3.883 6.231 ( 0.888 1.227 1.227) 1.949 6.236 ( 0.744 2.818 2.818) 4.054 6.394 ( 0.263 -2.627 -2.627) 3.724 6.525 ( -0.245 1.018 1.018) 1.460 6.528 ( -0.617 1.190 1.190) 1.792 6.643 ( 1.781 -0.894 -0.894) 2.184 6.653 ( 0.257 -1.581 -1.581) 2.251 6.690 ( -1.980 0.540 0.540) 2.122 6.734 ( -0.514 -0.090 -0.090) 0.530 6.738 ( -0.463 -0.457 -0.457) 0.795 6.776 ( -3.876 -2.014 -2.014) 4.810 8.049 ( 2.304 3.282 3.282) 5.181 8.212 ( 1.539 -1.967 -1.967) 3.179 8.258 ( -1.540 0.575 0.575) 1.741 8.281 ( -1.587 -0.555 -0.555) 1.770 8.385 ( 0.495 -0.025 -0.025) 0.496 8.390 ( 0.113 -0.098 -0.098) 0.179 ======================= Grid point 84 (13/29) ======================= q-point: ( 0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.032 ( 11.609 -6.605 -6.605) 14.900 2.032 ( 11.609 6.605 6.605) 14.900 2.254 ( 5.676 -9.559 -9.559) 14.662 2.254 ( 5.676 9.559 9.559) 14.662 2.681 ( -8.669 -2.097 -2.097) 9.162 2.681 ( -8.669 2.097 2.097) 9.162 2.846 ( -10.238 -1.233 -1.233) 10.386 2.846 ( -10.238 1.233 1.233) 10.386 3.153 ( 1.215 -2.122 -2.122) 3.238 3.153 ( 1.215 2.122 2.122) 3.238 3.250 ( 0.891 -2.201 -2.201) 3.238 3.250 ( 0.891 2.201 2.201) 3.238 3.356 ( 0.309 -0.015 -0.015) 0.310 3.356 ( 0.309 0.015 0.015) 0.310 3.414 ( -0.375 -0.053 -0.053) 0.383 3.414 ( -0.375 0.053 0.053) 0.383 3.458 ( -0.758 -0.154 -0.154) 0.788 3.458 ( -0.758 0.154 0.154) 0.788 3.646 ( 1.163 -0.936 -0.936) 1.762 3.646 ( 1.163 0.936 0.936) 1.762 3.818 ( 3.136 -9.984 -9.984) 14.464 3.818 ( 3.136 9.984 9.984) 14.464 4.089 ( -1.362 -0.179 -0.179) 1.386 4.089 ( -1.362 0.179 0.179) 1.386 4.242 ( 3.732 -0.556 -0.556) 3.814 4.242 ( 3.732 0.556 0.556) 3.814 4.444 ( 3.126 -1.724 -1.724) 3.964 4.444 ( 3.126 1.724 1.724) 3.964 4.649 ( -3.652 -3.471 -3.471) 6.119 4.649 ( -3.652 3.471 3.471) 6.119 4.743 ( -0.875 -0.439 -0.439) 1.073 4.743 ( -0.875 0.439 0.439) 1.073 4.888 ( 2.802 -2.187 -2.187) 4.173 4.888 ( 2.802 2.187 2.187) 4.173 4.949 ( 0.996 -0.042 -0.042) 0.997 4.949 ( 0.996 0.042 0.042) 0.997 5.034 ( -0.567 -0.301 -0.301) 0.709 5.034 ( -0.567 0.301 0.301) 0.709 5.249 ( -8.126 -0.685 -0.685) 8.184 5.249 ( -8.126 0.685 0.685) 8.184 5.884 ( 3.604 -0.934 -0.934) 3.839 5.884 ( 3.604 0.934 0.934) 3.839 6.232 ( 1.713 -1.060 -1.060) 2.277 6.232 ( 1.713 1.060 1.060) 2.277 6.316 ( 0.756 -2.885 -2.885) 4.149 6.316 ( 0.756 2.885 2.885) 4.149 6.553 ( -0.187 -0.219 -0.219) 0.362 6.553 ( -0.187 0.219 0.219) 0.362 6.619 ( 0.576 -0.048 -0.048) 0.580 6.619 ( 0.576 0.048 0.048) 0.580 6.715 ( -2.128 -1.045 -1.045) 2.591 6.715 ( -2.128 1.045 1.045) 2.591 6.740 ( -1.434 -0.567 -0.567) 1.643 6.740 ( -1.434 0.567 0.567) 1.643 8.139 ( 1.901 -3.093 -3.093) 4.769 8.139 ( 1.901 3.093 3.093) 4.769 8.270 ( -1.968 -0.257 -0.257) 2.001 8.270 ( -1.968 0.257 0.257) 2.001 8.387 ( 0.629 -0.115 -0.115) 0.650 8.387 ( 0.629 0.115 0.115) 0.650 ======================= Grid point 89 (14/29) ======================= q-point: (-0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( 25.953 -0.000 -0.000) 25.953 0.730 ( 25.953 -0.000 -0.000) 25.953 1.413 ( 49.382 -0.000 -0.000) 49.382 2.605 ( -5.677 0.000 0.000) 5.677 2.899 ( -5.276 0.000 0.000) 5.276 2.899 ( -5.276 0.000 0.000) 5.276 2.998 ( -7.837 0.000 0.000) 7.837 3.014 ( -0.764 0.000 0.000) 0.764 3.093 ( -5.118 0.000 0.000) 5.118 3.093 ( -5.118 0.000 0.000) 5.118 3.253 ( 5.006 -0.000 -0.000) 5.006 3.253 ( 5.006 -0.000 -0.000) 5.006 3.273 ( -5.379 0.000 0.000) 5.379 3.297 ( 5.269 -0.000 -0.000) 5.269 3.297 ( 5.269 -0.000 -0.000) 5.269 3.314 ( 6.607 -0.000 -0.000) 6.607 3.503 ( 0.383 -0.000 -0.000) 0.383 3.503 ( -4.460 0.000 0.000) 4.460 3.604 ( 2.043 -0.000 -0.000) 2.043 3.644 ( 5.044 -0.000 -0.000) 5.044 3.673 ( 8.793 -0.000 -0.000) 8.793 3.886 ( -2.489 0.000 0.000) 2.489 3.886 ( -2.489 0.000 0.000) 2.489 4.018 ( 4.542 -0.000 -0.000) 4.542 4.060 ( 0.445 -0.000 -0.000) 0.445 4.060 ( 0.445 -0.000 -0.000) 0.445 4.236 ( 10.335 -0.000 -0.000) 10.335 4.547 ( -4.584 0.000 0.000) 4.584 4.637 ( 0.718 -0.000 -0.000) 0.718 4.637 ( 0.718 -0.000 -0.000) 0.718 4.907 ( -1.683 0.000 0.000) 1.683 4.907 ( -1.683 0.000 0.000) 1.683 4.996 ( -4.034 0.000 0.000) 4.034 5.073 ( -3.703 0.000 0.000) 3.703 5.073 ( -3.703 0.000 0.000) 3.703 5.233 ( -8.493 0.000 0.000) 8.493 5.276 ( -8.135 0.000 0.000) 8.135 5.383 ( -4.189 0.000 0.000) 4.189 5.452 ( -5.023 0.000 0.000) 5.023 5.535 ( -2.688 0.000 0.000) 2.688 5.535 ( -2.688 0.000 0.000) 2.688 5.826 ( 8.917 -0.000 -0.000) 8.917 6.056 ( 0.525 -0.000 -0.000) 0.525 6.056 ( 0.525 -0.000 -0.000) 0.525 6.172 ( 6.391 -0.000 -0.000) 6.391 6.484 ( -2.302 0.000 0.000) 2.302 6.515 ( -0.238 0.000 0.000) 0.238 6.515 ( -0.238 0.000 0.000) 0.238 6.650 ( -0.554 0.000 0.000) 0.554 6.650 ( -0.554 0.000 0.000) 0.554 6.741 ( -1.228 0.000 0.000) 1.228 6.741 ( -1.228 0.000 0.000) 1.228 6.773 ( 0.945 -0.000 -0.000) 0.945 6.942 ( -0.275 0.000 0.000) 0.275 7.878 ( 3.418 -0.000 -0.000) 3.418 8.214 ( 0.684 -0.000 -0.000) 0.684 8.214 ( 0.684 -0.000 -0.000) 0.684 8.336 ( -0.595 0.000 0.000) 0.595 8.393 ( -1.825 0.000 0.000) 1.825 8.423 ( 0.092 -0.000 -0.000) 0.092 ======================= Grid point 92 (15/29) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.093 ( 11.292 11.292 11.710) 19.802 2.103 ( 10.941 10.941 10.181) 18.522 2.332 ( 3.203 3.203 -4.790) 6.593 2.459 ( -1.227 -1.227 -8.950) 9.117 2.490 ( -3.060 -3.060 -9.598) 10.529 2.575 ( -4.058 -4.058 -4.317) 7.181 2.766 ( -8.154 -8.154 4.580) 12.408 2.785 ( -9.175 -9.175 3.962) 13.566 3.132 ( 3.068 3.068 -0.904) 4.432 3.200 ( 0.639 0.639 -0.253) 0.939 3.220 ( -0.098 -0.098 4.697) 4.699 3.269 ( -1.708 -1.708 0.426) 2.453 3.364 ( 0.964 0.964 0.563) 1.475 3.369 ( 0.419 0.419 0.726) 0.937 3.404 ( -0.147 -0.147 0.724) 0.753 3.415 ( -0.839 -0.839 -0.637) 1.346 3.436 ( 0.649 0.649 0.343) 0.980 3.454 ( -0.895 -0.895 -0.266) 1.293 3.654 ( -1.009 -1.009 0.973) 1.727 3.656 ( -1.037 -1.037 0.746) 1.645 3.764 ( 8.161 8.161 11.033) 15.966 3.993 ( -0.297 -0.297 -4.741) 4.759 4.016 ( -2.196 -2.196 -5.251) 6.100 4.086 ( -1.533 -1.533 1.508) 2.641 4.268 ( 1.483 1.483 1.406) 2.526 4.270 ( 1.330 1.330 1.444) 2.372 4.460 ( 4.514 4.514 0.787) 6.433 4.537 ( 1.669 1.669 -0.841) 2.506 4.539 ( -0.011 -0.011 -0.016) 0.023 4.642 ( -2.981 -2.981 -3.611) 5.551 4.736 ( -1.616 -1.616 -0.770) 2.411 4.747 ( -2.420 -2.420 -0.590) 3.472 4.892 ( 2.842 2.842 1.928) 4.458 4.938 ( 0.644 0.644 -1.110) 1.435 4.943 ( 0.802 0.802 -1.493) 1.875 4.955 ( 0.284 0.284 -0.961) 1.042 5.029 ( 0.118 0.118 -2.084) 2.090 5.064 ( -0.450 -0.450 -3.024) 3.090 5.097 ( -1.406 -1.406 -4.618) 5.028 5.237 ( -7.356 -7.356 6.142) 12.081 5.902 ( 2.328 2.328 -0.564) 3.340 5.917 ( 0.761 0.761 -0.525) 1.197 6.230 ( 2.682 2.682 -0.907) 3.900 6.268 ( 2.358 2.358 0.436) 3.363 6.288 ( 0.093 0.093 3.242) 3.245 6.348 ( -1.551 -1.551 -2.505) 3.330 6.550 ( 0.373 0.373 1.541) 1.629 6.557 ( 1.119 1.119 2.767) 3.188 6.621 ( -0.657 -0.657 -1.664) 1.906 6.644 ( -0.739 -0.739 -2.959) 3.138 6.663 ( -0.089 -0.089 0.229) 0.261 6.691 ( -1.762 -1.762 -1.444) 2.880 6.738 ( -1.163 -1.163 1.229) 2.053 6.742 ( -0.978 -0.978 0.977) 1.693 8.130 ( 2.662 2.662 3.282) 4.995 8.202 ( -0.112 -0.112 -2.227) 2.233 8.216 ( -0.575 -0.575 -2.278) 2.418 8.268 ( -1.902 -1.902 1.736) 3.201 8.391 ( 0.469 0.469 -0.117) 0.673 8.393 ( 0.209 0.209 -0.112) 0.316 ======================= Grid point 96 (16/29) ======================= q-point: (-0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( 23.638 -7.297 -0.000) 24.739 1.185 ( 22.769 -13.174 -0.000) 26.305 2.152 ( 43.367 -10.667 -0.000) 44.660 2.488 ( -4.807 6.761 0.000) 8.295 2.780 ( -5.504 5.882 0.000) 8.056 2.812 ( -3.114 2.595 0.000) 4.054 2.897 ( -7.468 -0.859 0.000) 7.518 2.991 ( -6.508 -1.229 0.000) 6.623 3.048 ( -7.313 -5.266 0.000) 9.012 3.081 ( -1.127 -5.153 -0.000) 5.275 3.179 ( -5.548 -0.173 0.000) 5.551 3.271 ( 1.609 4.989 0.000) 5.242 3.332 ( 4.898 -0.708 -0.000) 4.949 3.338 ( 3.159 -0.359 -0.000) 3.180 3.361 ( 3.950 0.727 -0.000) 4.016 3.399 ( 1.247 -1.937 -0.000) 2.304 3.484 ( 4.742 2.545 -0.000) 5.382 3.522 ( 2.759 1.040 -0.000) 2.949 3.584 ( 0.354 5.076 0.000) 5.088 3.709 ( 6.025 2.755 -0.000) 6.624 3.816 ( 6.759 -2.039 -0.000) 7.060 3.866 ( 0.088 -1.037 -0.000) 1.041 3.918 ( 1.717 -5.444 -0.000) 5.708 4.034 ( 2.800 1.688 -0.000) 3.270 4.067 ( 1.059 -0.069 -0.000) 1.061 4.143 ( 2.302 -5.627 -0.000) 6.080 4.380 ( 9.805 0.293 -0.000) 9.810 4.492 ( -4.608 -1.656 0.000) 4.897 4.618 ( -0.867 3.005 0.000) 3.127 4.650 ( -0.277 -1.567 -0.000) 1.591 4.859 ( -3.771 2.259 0.000) 4.395 4.881 ( -2.317 0.328 0.000) 2.340 4.927 ( -5.334 -1.180 0.000) 5.463 4.993 ( -3.939 2.288 0.000) 4.555 5.005 ( -4.722 1.098 0.000) 4.848 5.065 ( -10.037 5.335 0.000) 11.367 5.162 ( -8.727 -0.351 0.000) 8.734 5.274 ( -5.749 7.700 0.000) 9.610 5.351 ( -2.735 -0.090 0.000) 2.737 5.488 ( -3.702 0.209 0.000) 3.708 5.583 ( -2.266 -8.234 -0.000) 8.540 5.907 ( 4.523 2.746 -0.000) 5.292 6.071 ( 0.601 -1.403 -0.000) 1.527 6.093 ( 0.356 -3.853 -0.000) 3.869 6.261 ( 6.879 0.833 -0.000) 6.929 6.443 ( -2.167 1.280 0.000) 2.517 6.515 ( 0.379 -0.358 -0.000) 0.521 6.519 ( 0.158 -0.861 -0.000) 0.875 6.637 ( -0.578 0.707 0.000) 0.913 6.649 ( -0.412 -0.778 -0.000) 0.880 6.716 ( -1.678 0.701 0.000) 1.818 6.724 ( -1.545 -0.273 0.000) 1.569 6.783 ( 1.193 0.565 -0.000) 1.320 6.916 ( -0.712 2.462 0.000) 2.563 7.943 ( 4.351 -1.415 -0.000) 4.576 8.222 ( 0.445 0.473 -0.000) 0.649 8.236 ( 0.694 -1.405 -0.000) 1.567 8.322 ( -0.565 0.759 0.000) 0.946 8.366 ( -2.087 -0.441 0.000) 2.133 8.417 ( -0.255 0.732 0.000) 0.775 ======================= Grid point 105 (17/29) ======================= q-point: (-0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.559 ( 20.429 -8.679 -0.000) 22.196 1.676 ( 19.238 -14.395 -0.000) 24.027 2.277 ( -6.181 11.843 0.000) 13.359 2.523 ( -9.174 11.265 0.000) 14.528 2.757 ( -1.015 -1.102 0.000) 1.498 2.836 ( -4.813 -1.652 0.000) 5.088 2.881 ( 27.141 -9.226 -0.000) 28.666 2.938 ( -3.446 -4.852 -0.000) 5.951 3.002 ( -6.617 -3.342 0.000) 7.413 3.101 ( -0.964 -2.705 -0.000) 2.871 3.188 ( -1.123 -4.409 -0.000) 4.550 3.263 ( 2.957 -0.454 -0.000) 2.991 3.319 ( -1.555 3.535 0.000) 3.862 3.382 ( -0.124 -1.881 -0.000) 1.885 3.411 ( 0.441 0.000 -0.000) 0.441 3.425 ( 6.001 2.201 -0.000) 6.392 3.486 ( 1.529 4.759 0.000) 4.998 3.526 ( 5.357 4.081 -0.000) 6.734 3.579 ( 3.612 0.752 -0.000) 3.689 3.709 ( 3.013 5.654 0.000) 6.407 3.827 ( 2.331 3.192 0.000) 3.953 3.960 ( 1.818 0.359 -0.000) 1.853 4.022 ( 5.070 -4.907 -0.000) 7.055 4.080 ( 2.273 -1.115 -0.000) 2.532 4.107 ( 3.064 -1.177 -0.000) 3.282 4.247 ( 1.867 -3.713 -0.000) 4.156 4.413 ( -5.824 6.052 0.000) 8.399 4.454 ( 2.311 1.937 -0.000) 3.015 4.582 ( 0.546 -2.809 -0.000) 2.862 4.680 ( 0.447 -2.962 -0.000) 2.995 4.771 ( -4.245 0.028 0.000) 4.245 4.829 ( -1.661 2.709 0.000) 3.177 4.849 ( -7.723 3.581 0.000) 8.512 4.898 ( -4.483 -0.489 0.000) 4.510 4.919 ( -4.195 1.556 0.000) 4.474 4.933 ( -2.403 -0.294 0.000) 2.420 5.050 ( -7.233 -0.396 0.000) 7.244 5.093 ( -6.287 4.860 0.000) 7.946 5.344 ( -1.349 -2.546 -0.000) 2.881 5.430 ( -4.145 0.046 0.000) 4.145 5.678 ( 0.447 -7.078 -0.000) 7.092 5.878 ( -1.110 4.009 0.000) 4.160 6.110 ( -0.382 -3.559 -0.000) 3.580 6.145 ( -1.538 -3.864 -0.000) 4.158 6.329 ( 5.877 2.354 -0.000) 6.331 6.396 ( 0.046 3.026 0.000) 3.027 6.539 ( 1.154 -1.254 -0.000) 1.704 6.548 ( 1.785 -1.464 -0.000) 2.309 6.614 ( -1.065 0.978 0.000) 1.446 6.655 ( 0.218 0.739 0.000) 0.771 6.680 ( -2.443 -0.710 0.000) 2.544 6.708 ( -1.472 -0.436 0.000) 1.535 6.792 ( 1.601 0.734 -0.000) 1.761 6.864 ( -0.911 3.106 0.000) 3.237 8.031 ( 4.507 -2.177 -0.000) 5.005 8.196 ( -1.346 2.602 0.000) 2.929 8.266 ( 0.474 -1.682 -0.000) 1.748 8.309 ( -0.237 0.391 0.000) 0.457 8.354 ( -1.002 -1.182 0.000) 1.549 8.397 ( -0.732 1.003 0.000) 1.242 ======================= Grid point 106 (18/29) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.529 ( 22.201 -6.828 6.828) 24.210 1.538 ( 21.252 -7.283 7.283) 23.617 2.399 ( -3.723 4.913 -4.913) 7.883 2.616 ( -0.464 3.439 -3.439) 4.886 2.744 ( -5.586 4.921 -4.921) 8.924 2.751 ( -4.201 2.308 -2.308) 5.320 2.817 ( 25.804 -3.941 3.941) 26.399 2.910 ( -4.986 -3.842 3.842) 7.375 3.011 ( -3.535 -5.804 5.804) 8.937 3.097 ( -5.671 -1.427 1.427) 6.019 3.109 ( -1.121 -3.969 3.969) 5.724 3.258 ( 0.824 0.717 -0.717) 1.307 3.351 ( -1.530 0.431 -0.431) 1.647 3.367 ( -0.906 -0.034 0.034) 0.907 3.411 ( 5.575 2.532 -2.532) 6.626 3.440 ( 3.438 0.308 -0.308) 3.466 3.529 ( 3.504 3.914 -3.914) 6.551 3.559 ( 5.394 1.768 -1.768) 5.946 3.603 ( 3.678 1.187 -1.187) 4.043 3.781 ( 5.635 2.724 -2.724) 6.827 3.798 ( 2.530 3.246 -3.246) 5.242 3.961 ( 4.095 -0.412 0.412) 4.136 4.002 ( 4.245 -6.537 6.537) 10.173 4.076 ( 4.147 -0.736 0.736) 4.276 4.107 ( 0.887 -1.323 1.323) 2.070 4.192 ( 4.059 -1.243 1.243) 4.423 4.450 ( -3.287 -2.031 2.031) 4.365 4.468 ( 2.574 3.936 -3.936) 6.133 4.588 ( 0.949 1.339 -1.339) 2.118 4.653 ( -1.925 -2.345 2.345) 3.834 4.772 ( -6.899 -0.692 0.692) 6.968 4.845 ( -2.867 0.815 -0.815) 3.090 4.881 ( -4.087 -1.168 1.168) 4.408 4.895 ( -9.487 3.324 -3.324) 10.587 4.932 ( -3.598 0.272 -0.272) 3.619 4.933 ( -4.048 0.533 -0.533) 4.118 5.042 ( -8.602 -0.200 0.200) 8.606 5.192 ( -4.792 4.810 -4.810) 8.321 5.221 ( -5.525 3.167 -3.167) 7.112 5.483 ( 0.003 -1.239 1.239) 1.753 5.603 ( -2.938 -7.521 7.521) 11.035 5.917 ( -1.202 2.032 -2.032) 3.115 6.090 ( -0.303 -1.829 1.829) 2.604 6.109 ( -0.884 -2.452 2.452) 3.578 6.347 ( 6.443 1.446 -1.446) 6.760 6.422 ( 0.432 1.231 -1.231) 1.793 6.522 ( 1.099 -0.419 0.419) 1.249 6.539 ( 1.278 -1.175 1.175) 2.096 6.628 ( -0.997 0.213 -0.213) 1.042 6.644 ( -0.610 -0.681 0.681) 1.140 6.690 ( -1.341 0.924 -0.924) 1.872 6.700 ( -1.359 0.269 -0.269) 1.411 6.797 ( 1.175 0.377 -0.377) 1.290 6.886 ( -1.126 2.094 -2.094) 3.169 8.016 ( 4.758 -1.156 1.156) 5.030 8.227 ( -0.131 0.621 -0.621) 0.888 8.241 ( -0.059 -0.057 0.057) 0.100 8.313 ( -0.104 0.203 -0.203) 0.306 8.345 ( -1.525 -0.910 0.910) 1.995 8.405 ( -0.859 0.493 -0.493) 1.106 ======================= Grid point 112 (19/29) ======================= q-point: (-0.50 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.915 ( 13.483 -4.161 -0.000) 14.110 1.915 ( -4.161 13.483 0.000) 14.110 2.182 ( 11.541 -9.711 -0.000) 15.083 2.182 ( -9.711 11.541 0.000) 15.083 2.783 ( -1.081 -4.197 -0.000) 4.334 2.783 ( -4.197 -1.081 0.000) 4.334 2.939 ( -4.835 -5.367 0.000) 7.224 2.939 ( -5.367 -4.835 0.000) 7.224 3.149 ( 1.321 -0.945 0.000) 1.624 3.149 ( -0.945 1.321 0.000) 1.624 3.260 ( 4.852 -0.068 -0.000) 4.852 3.260 ( -0.068 4.852 0.000) 4.852 3.367 ( 1.383 -3.933 -0.000) 4.169 3.367 ( -3.933 1.383 0.000) 4.169 3.441 ( 5.327 1.065 -0.000) 5.432 3.441 ( 1.065 5.327 0.000) 5.432 3.501 ( 4.527 2.556 -0.000) 5.199 3.501 ( 2.556 4.527 0.000) 5.199 3.638 ( 5.457 1.573 -0.000) 5.680 3.638 ( 1.573 5.457 0.000) 5.680 3.875 ( 8.027 -0.134 -0.000) 8.028 3.875 ( -0.134 8.027 0.000) 8.028 4.111 ( 1.486 0.189 -0.000) 1.498 4.111 ( 0.189 1.486 0.000) 1.498 4.169 ( 3.188 -1.742 -0.000) 3.633 4.169 ( -1.742 3.188 0.000) 3.633 4.409 ( 2.314 -3.367 -0.000) 4.085 4.409 ( -3.367 2.314 0.000) 4.085 4.670 ( 0.236 -5.725 -0.000) 5.730 4.670 ( -5.725 0.236 0.000) 5.730 4.758 ( 1.318 -1.798 -0.000) 2.229 4.758 ( -1.798 1.318 0.000) 2.229 4.820 ( -0.244 -1.706 0.000) 1.723 4.820 ( -1.706 -0.244 0.000) 1.723 4.902 ( -1.101 -1.737 0.000) 2.056 4.902 ( -1.737 -1.101 0.000) 2.056 5.005 ( -2.643 -3.212 0.000) 4.160 5.005 ( -3.212 -2.643 0.000) 4.160 5.377 ( -2.060 -2.249 0.000) 3.050 5.377 ( -2.249 -2.060 0.000) 3.050 5.786 ( 0.575 -2.219 -0.000) 2.292 5.786 ( -2.219 0.575 0.000) 2.292 6.147 ( -2.884 -3.596 0.000) 4.610 6.147 ( -3.596 -2.884 0.000) 4.610 6.364 ( 3.820 3.241 0.000) 5.010 6.364 ( 3.241 3.820 0.000) 5.010 6.573 ( 0.956 -0.280 -0.000) 0.996 6.573 ( -0.280 0.956 0.000) 0.996 6.611 ( 1.710 -1.286 -0.000) 2.140 6.611 ( -1.286 1.710 0.000) 2.140 6.691 ( -0.652 -2.111 -0.000) 2.209 6.691 ( -2.111 -0.652 0.000) 2.209 6.815 ( 2.431 -0.021 -0.000) 2.431 6.815 ( -0.021 2.431 0.000) 2.431 8.123 ( 3.888 -2.161 -0.000) 4.449 8.123 ( -2.161 3.888 0.000) 4.449 8.293 ( -0.378 -0.623 0.000) 0.729 8.293 ( -0.623 -0.378 0.000) 0.729 8.371 ( 0.370 -0.896 -0.000) 0.969 8.371 ( -0.896 0.370 0.000) 0.969 ======================= Grid point 114 (20/29) ======================= q-point: (-0.38 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.888 ( 18.510 -5.066 6.618) 20.300 1.957 ( 17.261 -9.538 2.797) 19.918 2.226 ( -3.431 11.117 2.668) 11.936 2.392 ( -10.061 13.857 1.900) 17.229 2.617 ( -5.546 -3.846 -11.261) 13.128 2.656 ( -8.324 -2.691 -10.789) 13.889 2.936 ( -0.892 -3.283 7.578) 8.306 2.976 ( -2.996 -1.622 6.301) 7.163 3.080 ( -0.637 -3.810 -0.831) 3.951 3.142 ( -2.602 -3.493 -0.926) 4.453 3.264 ( 3.717 -0.059 1.162) 3.895 3.283 ( -2.801 -0.544 0.068) 2.854 3.326 ( 3.313 -1.980 0.620) 3.909 3.368 ( 6.889 0.187 -1.519) 7.057 3.425 ( 4.715 -0.405 1.498) 4.964 3.469 ( 3.379 2.274 -4.313) 5.932 3.532 ( 5.059 5.474 -1.238) 7.556 3.584 ( 4.694 4.145 -2.322) 6.679 3.667 ( 8.818 1.065 1.970) 9.098 3.761 ( 3.730 7.029 1.001) 8.020 3.850 ( 7.250 1.122 -5.168) 8.974 3.971 ( 0.310 5.451 -0.537) 5.486 4.101 ( 0.505 0.184 -0.972) 1.110 4.131 ( 1.252 0.962 -1.149) 1.952 4.162 ( 5.602 -3.380 6.333) 9.105 4.260 ( 0.851 1.810 0.912) 2.198 4.363 ( -1.502 0.657 0.446) 1.699 4.440 ( -2.775 1.494 -0.586) 3.206 4.577 ( -2.448 -3.275 -1.134) 4.243 4.650 ( -6.004 -0.924 -3.545) 7.033 4.738 ( -3.759 -1.741 2.830) 5.017 4.762 ( 0.352 -2.202 1.766) 2.844 4.813 ( -1.695 1.277 0.328) 2.148 4.846 ( -2.795 -2.131 0.264) 3.525 4.878 ( -2.557 0.508 1.853) 3.199 4.906 ( -2.252 -1.171 0.161) 2.543 4.958 ( -4.680 -2.790 0.093) 5.450 5.019 ( -5.612 4.805 1.463) 7.531 5.175 ( -4.687 -3.398 -11.205) 12.612 5.488 ( 1.129 1.214 5.702) 5.938 5.698 ( -0.485 -8.319 2.519) 8.705 5.836 ( -5.932 1.273 0.714) 6.109 6.110 ( -1.501 -2.729 1.905) 3.651 6.120 ( -3.136 -3.076 1.508) 4.644 6.393 ( 4.763 3.091 -1.531) 5.881 6.416 ( 2.766 3.016 -0.941) 4.199 6.558 ( 1.811 -1.273 0.383) 2.247 6.583 ( 1.878 -1.146 0.536) 2.264 6.602 ( -0.990 0.548 0.817) 1.395 6.645 ( -2.218 1.202 0.315) 2.543 6.659 ( 0.422 -0.743 -0.875) 1.224 6.681 ( -1.060 0.321 -1.267) 1.683 6.809 ( 1.410 0.178 -0.573) 1.532 6.839 ( -0.765 2.250 -1.354) 2.735 8.101 ( 4.456 -1.683 0.906) 4.848 8.182 ( -1.462 3.533 0.767) 3.900 8.246 ( -0.832 -1.161 -2.793) 3.137 8.315 ( 0.275 0.144 1.125) 1.167 8.353 ( -0.119 -1.688 0.521) 1.770 8.381 ( -1.432 0.526 -0.062) 1.527 ======================= Grid point 123 (21/29) ======================= q-point: (-0.38 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.136 ( 1.069 1.069 -4.006) 4.281 2.136 ( 3.027 3.027 -0.090) 4.281 2.299 ( 0.685 0.685 -0.685) 1.186 2.346 ( -0.525 -0.525 -5.348) 5.400 2.346 ( 3.391 3.391 2.483) 5.400 2.470 ( -1.923 -1.923 1.923) 3.331 3.015 ( -3.372 -3.372 3.372) 5.840 3.051 ( -4.784 -4.784 4.784) 8.286 3.058 ( -0.254 -0.254 -0.311) 0.475 3.058 ( 0.123 0.123 0.442) 0.475 3.250 ( -3.273 -3.273 2.634) 5.325 3.250 ( -2.847 -2.847 3.486) 5.325 3.380 ( 1.006 1.006 -3.339) 3.629 3.380 ( 2.561 2.561 -0.229) 3.629 3.440 ( 2.800 2.800 -2.800) 4.850 3.516 ( 4.889 4.889 -4.889) 8.467 3.581 ( 3.729 3.729 -6.064) 8.037 3.581 ( 5.286 5.286 -2.951) 8.037 3.793 ( 2.674 2.674 -5.199) 6.429 3.793 ( 4.357 4.357 -1.832) 6.429 3.963 ( 1.842 1.842 -5.656) 6.227 3.963 ( 4.384 4.384 -0.570) 6.227 3.984 ( 1.930 1.930 -1.930) 3.343 4.140 ( 1.453 1.453 -1.453) 2.516 4.292 ( 0.352 0.352 -1.073) 1.183 4.292 ( 0.833 0.833 -0.111) 1.183 4.398 ( -3.420 -3.420 -0.573) 4.871 4.398 ( -0.758 -0.758 4.751) 4.871 4.448 ( -0.623 -0.623 0.623) 1.079 4.574 ( -2.096 -2.096 2.096) 3.630 4.772 ( -4.411 -4.411 2.307) 6.651 4.772 ( -3.008 -3.008 5.112) 6.651 4.807 ( -0.840 -0.840 -0.721) 1.390 4.807 ( 0.201 0.201 1.361) 1.390 4.890 ( -0.824 -0.824 0.824) 1.427 4.892 ( -0.746 -0.746 0.746) 1.292 4.979 ( -3.202 -3.202 -2.663) 5.254 4.979 ( 0.708 0.708 5.157) 5.254 4.999 ( -0.307 -0.307 0.307) 0.532 5.546 ( 2.149 2.149 -2.149) 3.722 5.750 ( -6.305 -6.305 1.310) 9.013 5.750 ( -2.975 -2.975 7.970) 9.013 6.107 ( -2.930 -2.930 2.930) 5.075 6.115 ( -2.084 -2.084 2.084) 3.610 6.423 ( 2.646 2.646 -3.476) 5.108 6.423 ( 3.200 3.200 -2.370) 5.108 6.586 ( -0.792 -0.792 -0.041) 1.121 6.586 ( -0.237 -0.237 1.070) 1.121 6.631 ( 1.687 1.687 -1.687) 2.921 6.633 ( -1.447 -1.447 0.076) 2.048 6.633 ( -0.533 -0.533 1.904) 2.048 6.661 ( 1.645 1.645 -1.645) 2.849 6.818 ( 0.523 0.523 -1.168) 1.383 6.818 ( 0.953 0.953 -0.308) 1.383 8.161 ( 0.505 0.505 -0.505) 0.875 8.186 ( -0.535 -0.535 -2.325) 2.445 8.186 ( 1.372 1.372 1.488) 2.445 8.330 ( 0.295 0.295 -0.295) 0.510 8.361 ( -1.130 -1.130 0.233) 1.615 8.361 ( -0.532 -0.532 1.429) 1.615 ======================= Grid point 164 (22/29) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.320 ( -0.000 -0.000 -0.000) 0.000 2.320 ( -0.000 -0.000 -0.000) 0.000 2.451 ( -3.586 -3.586 -3.586) 6.210 2.451 ( 0.493 0.493 0.493) 0.855 2.451 ( 0.652 0.652 0.652) 1.130 2.451 ( 2.440 2.440 2.440) 4.226 2.579 ( -0.000 -0.000 -0.000) 0.000 2.579 ( 0.000 0.000 0.000) 0.000 3.209 ( -2.485 -2.485 -2.485) 4.305 3.209 ( 0.657 0.657 0.657) 1.138 3.209 ( 0.910 0.910 0.910) 1.576 3.209 ( 0.919 0.919 0.919) 1.591 3.390 ( -0.855 -0.855 -0.855) 1.482 3.390 ( -0.511 -0.511 -0.511) 0.886 3.390 ( 0.686 0.686 0.686) 1.188 3.390 ( 0.681 0.681 0.681) 1.179 3.439 ( -0.000 -0.000 -0.000) 0.000 3.439 ( -0.000 -0.000 -0.000) 0.000 3.641 ( -0.000 -0.000 -0.000) 0.000 3.641 ( -0.000 -0.000 -0.000) 0.000 3.984 ( -2.090 -2.090 -2.090) 3.619 3.984 ( -2.084 -2.084 -2.084) 3.610 3.984 ( -2.061 -2.061 -2.061) 3.570 3.984 ( 6.235 6.235 6.235) 10.799 4.290 ( -0.000 -0.000 -0.000) 0.000 4.290 ( -0.000 -0.000 -0.000) 0.000 4.562 ( -1.952 -1.952 -1.952) 3.382 4.562 ( -0.299 -0.299 -0.299) 0.518 4.562 ( -0.202 -0.202 -0.202) 0.350 4.562 ( 2.453 2.453 2.453) 4.249 4.703 ( -0.000 -0.000 -0.000) 0.000 4.703 ( -0.000 -0.000 -0.000) 0.000 4.950 ( -0.504 -0.504 -0.504) 0.872 4.950 ( -0.342 -0.342 -0.342) 0.593 4.950 ( -0.287 -0.287 -0.287) 0.496 4.950 ( 1.132 1.132 1.132) 1.961 5.071 ( -1.737 -1.737 -1.737) 3.009 5.071 ( -1.112 -1.112 -1.112) 1.926 5.071 ( -0.922 -0.922 -0.922) 1.597 5.071 ( 3.771 3.771 3.771) 6.531 5.929 ( -0.000 -0.000 -0.000) 0.000 5.929 ( -0.000 -0.000 -0.000) 0.000 6.298 ( -2.135 -2.135 -2.135) 3.697 6.298 ( 0.695 0.695 0.695) 1.203 6.298 ( 0.714 0.714 0.714) 1.236 6.298 ( 0.726 0.726 0.726) 1.258 6.594 ( -2.357 -2.357 -2.357) 4.082 6.594 ( -0.548 -0.548 -0.548) 0.950 6.594 ( 1.465 1.465 1.465) 2.537 6.594 ( 1.440 1.440 1.440) 2.495 6.654 ( -0.000 -0.000 -0.000) 0.000 6.654 ( -0.000 -0.000 -0.000) 0.000 6.731 ( -0.000 -0.000 -0.000) 0.000 6.731 ( -0.000 -0.000 -0.000) 0.000 8.204 ( -0.971 -0.971 -0.971) 1.681 8.204 ( -0.841 -0.841 -0.841) 1.457 8.204 ( -0.753 -0.753 -0.753) 1.305 8.204 ( 2.566 2.566 2.566) 4.444 8.397 ( -0.000 -0.000 -0.000) 0.000 8.397 ( -0.000 -0.000 -0.000) 0.000 ======================= Grid point 171 (23/29) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( 24.323 -0.000 -0.000) 24.323 1.430 ( 24.323 -0.000 -0.000) 24.323 2.502 ( -1.610 0.000 0.000) 1.610 2.662 ( 29.553 -0.000 -0.000) 29.553 2.773 ( -3.999 0.000 0.000) 3.999 2.773 ( -3.999 0.000 0.000) 3.999 2.805 ( 4.505 -0.000 -0.000) 4.505 2.899 ( -7.763 0.000 0.000) 7.763 2.899 ( -7.763 0.000 0.000) 7.763 3.006 ( -2.234 0.000 0.000) 2.234 3.067 ( -8.053 0.000 0.000) 8.053 3.275 ( -1.836 0.000 0.000) 1.836 3.356 ( -1.488 0.000 0.000) 1.488 3.356 ( -1.488 0.000 0.000) 1.488 3.452 ( 7.061 -0.000 -0.000) 7.061 3.452 ( 7.061 -0.000 -0.000) 7.061 3.580 ( 5.984 -0.000 -0.000) 5.984 3.591 ( 4.994 -0.000 -0.000) 4.994 3.668 ( 3.511 -0.000 -0.000) 3.511 3.833 ( 7.435 -0.000 -0.000) 7.435 3.856 ( 1.642 -0.000 -0.000) 1.642 3.856 ( 1.642 -0.000 -0.000) 1.642 3.945 ( 8.646 -0.000 -0.000) 8.646 4.084 ( 1.950 -0.000 -0.000) 1.950 4.084 ( 1.950 -0.000 -0.000) 1.950 4.160 ( 5.792 -0.000 -0.000) 5.792 4.413 ( -4.162 0.000 0.000) 4.162 4.524 ( 9.751 -0.000 -0.000) 9.751 4.620 ( -2.302 0.000 0.000) 2.302 4.620 ( -2.302 0.000 0.000) 2.302 4.762 ( -12.200 0.000 0.000) 12.200 4.856 ( -2.510 0.000 0.000) 2.510 4.856 ( -2.510 0.000 0.000) 2.510 4.942 ( -4.924 0.000 0.000) 4.924 4.942 ( -4.924 0.000 0.000) 4.924 4.948 ( -11.772 0.000 0.000) 11.772 5.033 ( -9.195 0.000 0.000) 9.195 5.294 ( -2.294 0.000 0.000) 2.294 5.328 ( -3.384 0.000 0.000) 3.384 5.428 ( -4.753 0.000 0.000) 4.753 5.428 ( -4.753 0.000 0.000) 4.753 5.964 ( -1.301 0.000 0.000) 1.301 6.063 ( -0.242 0.000 0.000) 0.242 6.063 ( -0.242 0.000 0.000) 0.242 6.370 ( 7.504 -0.000 -0.000) 7.504 6.445 ( 1.356 -0.000 -0.000) 1.356 6.515 ( 0.451 -0.000 -0.000) 0.451 6.515 ( 0.451 -0.000 -0.000) 0.451 6.632 ( -1.084 0.000 0.000) 1.084 6.632 ( -1.084 0.000 0.000) 1.084 6.705 ( -0.777 0.000 0.000) 0.777 6.705 ( -0.777 0.000 0.000) 0.777 6.801 ( 0.790 -0.000 -0.000) 0.790 6.917 ( -1.701 0.000 0.000) 1.701 8.000 ( 5.025 -0.000 -0.000) 5.025 8.238 ( 0.896 -0.000 -0.000) 0.896 8.238 ( 0.896 -0.000 -0.000) 0.896 8.317 ( -0.809 0.000 0.000) 0.809 8.330 ( -2.393 0.000 0.000) 2.393 8.413 ( -1.016 0.000 0.000) 1.016 ======================= Grid point 180 (24/29) ======================= q-point: (-0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.781 ( 22.352 -3.000 -0.000) 22.552 1.811 ( 21.975 -7.144 -0.000) 23.107 2.391 ( -2.082 12.294 0.000) 12.469 2.569 ( -7.573 12.048 0.000) 14.231 2.711 ( -4.351 0.172 0.000) 4.355 2.742 ( -3.882 -2.180 0.000) 4.452 2.810 ( -5.381 -2.116 0.000) 5.782 2.827 ( -7.494 -4.064 0.000) 8.525 2.991 ( -5.029 -6.354 0.000) 8.103 3.038 ( -4.875 -9.893 -0.000) 11.029 3.245 ( 18.778 -0.911 -0.000) 18.800 3.279 ( -6.850 0.457 0.000) 6.865 3.311 ( 6.445 -1.119 -0.000) 6.541 3.319 ( 3.156 -3.230 -0.000) 4.517 3.499 ( 4.599 6.967 0.000) 8.348 3.546 ( 7.277 1.216 -0.000) 7.378 3.616 ( 4.736 5.258 -0.000) 7.077 3.645 ( 4.515 1.843 -0.000) 4.876 3.696 ( 8.322 3.638 -0.000) 9.082 3.850 ( 4.962 6.331 -0.000) 8.044 3.934 ( 7.427 1.741 -0.000) 7.628 3.986 ( 5.078 -7.622 -0.000) 9.158 4.030 ( 4.369 1.669 -0.000) 4.677 4.118 ( 3.603 0.323 -0.000) 3.617 4.138 ( 3.976 -1.342 -0.000) 4.196 4.254 ( 4.494 -1.583 -0.000) 4.765 4.387 ( -2.642 -0.464 0.000) 2.682 4.503 ( -5.856 4.769 0.000) 7.552 4.544 ( -3.501 2.613 0.000) 4.369 4.658 ( -6.331 -5.327 0.000) 8.273 4.674 ( 4.176 -2.614 -0.000) 4.927 4.749 ( -11.081 2.790 0.000) 11.427 4.806 ( -4.893 -0.920 0.000) 4.979 4.817 ( -5.208 -2.033 0.000) 5.591 4.879 ( -4.194 1.274 0.000) 4.383 4.896 ( -1.936 -0.626 0.000) 2.034 4.921 ( -6.925 -2.199 0.000) 7.266 5.124 ( -4.819 11.629 0.000) 12.588 5.290 ( -1.550 -1.797 0.000) 2.373 5.363 ( -4.741 -0.348 0.000) 4.754 5.528 ( -1.501 -13.380 -0.000) 13.464 5.872 ( -7.845 2.484 0.000) 8.229 6.065 ( -0.951 -1.388 -0.000) 1.683 6.073 ( -1.737 -2.268 0.000) 2.857 6.450 ( 6.155 2.797 -0.000) 6.761 6.465 ( 3.751 2.793 -0.000) 4.677 6.537 ( 1.381 -1.321 -0.000) 1.911 6.547 ( 1.940 -2.269 -0.000) 2.985 6.607 ( -1.704 0.583 0.000) 1.801 6.624 ( -1.699 -1.657 0.000) 2.373 6.689 ( 0.316 1.849 0.000) 1.876 6.698 ( 0.013 0.540 0.000) 0.540 6.810 ( 0.424 -0.327 -0.000) 0.536 6.876 ( -2.198 1.486 0.000) 2.654 8.077 ( 5.003 -0.881 -0.000) 5.080 8.223 ( -0.419 2.998 0.000) 3.027 8.256 ( 0.699 -0.908 -0.000) 1.146 8.302 ( -1.319 0.179 0.000) 1.331 8.321 ( -0.483 -2.111 -0.000) 2.166 8.390 ( -1.743 0.424 0.000) 1.794 ======================= Grid point 187 (25/29) ======================= q-point: (-0.50 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.098 ( 15.264 1.273 -0.000) 15.317 2.098 ( 1.273 15.264 0.000) 15.317 2.245 ( 11.955 -4.311 -0.000) 12.709 2.245 ( -4.311 11.955 0.000) 12.709 2.705 ( -2.545 -2.824 0.000) 3.802 2.705 ( -2.824 -2.545 0.000) 3.802 2.793 ( -5.024 -5.056 0.000) 7.127 2.793 ( -5.056 -5.024 0.000) 7.127 3.071 ( -3.504 -7.630 -0.000) 8.396 3.071 ( -7.630 -3.504 0.000) 8.396 3.200 ( -5.977 -7.261 0.000) 9.405 3.200 ( -7.261 -5.977 0.000) 9.405 3.414 ( 8.396 2.002 -0.000) 8.631 3.414 ( 2.002 8.396 0.000) 8.631 3.588 ( 8.401 3.251 -0.000) 9.008 3.588 ( 3.251 8.401 0.000) 9.008 3.628 ( 5.815 4.600 -0.000) 7.415 3.628 ( 4.600 5.815 0.000) 7.415 3.792 ( 10.737 3.218 -0.000) 11.209 3.792 ( 3.218 10.737 0.000) 11.209 4.015 ( 6.883 4.300 0.000) 8.116 4.015 ( 4.300 6.883 0.000) 8.116 4.152 ( 6.793 -2.837 -0.000) 7.361 4.152 ( -2.837 6.793 0.000) 7.361 4.184 ( 2.351 -0.942 0.000) 2.533 4.184 ( -0.942 2.351 0.000) 2.533 4.397 ( 3.431 -3.887 -0.000) 5.184 4.397 ( -3.887 3.431 0.000) 5.184 4.567 ( -0.118 -8.793 -0.000) 8.794 4.567 ( -8.793 -0.118 0.000) 8.794 4.682 ( -4.250 -4.706 0.000) 6.341 4.682 ( -4.706 -4.250 0.000) 6.341 4.799 ( -2.832 -4.024 0.000) 4.921 4.799 ( -4.024 -2.832 0.000) 4.921 4.867 ( 2.065 -1.685 -0.000) 2.665 4.867 ( -1.685 2.065 0.000) 2.665 4.935 ( 2.692 -3.788 -0.000) 4.647 4.935 ( -3.788 2.692 0.000) 4.647 5.312 ( -2.193 -2.280 0.000) 3.163 5.312 ( -2.280 -2.193 0.000) 3.163 5.705 ( -0.630 -9.918 -0.000) 9.938 5.705 ( -9.918 -0.630 0.000) 9.938 6.072 ( -1.921 -2.009 0.000) 2.780 6.072 ( -2.009 -1.921 0.000) 2.780 6.470 ( 3.967 3.938 -0.000) 5.590 6.470 ( 3.938 3.967 -0.000) 5.590 6.574 ( 0.919 -1.254 -0.000) 1.555 6.574 ( -1.254 0.919 0.000) 1.555 6.607 ( 0.855 -1.905 -0.000) 2.088 6.607 ( -1.905 0.855 0.000) 2.088 6.684 ( 1.030 0.694 0.000) 1.242 6.684 ( 0.694 1.030 0.000) 1.242 6.830 ( 0.756 -1.234 -0.000) 1.447 6.830 ( -1.234 0.756 0.000) 1.447 8.158 ( 4.137 -0.881 -0.000) 4.230 8.158 ( -0.881 4.137 0.000) 4.230 8.279 ( -0.366 -0.519 0.000) 0.635 8.279 ( -0.519 -0.366 0.000) 0.635 8.355 ( 0.253 -2.112 -0.000) 2.127 8.355 ( -2.112 0.253 0.000) 2.127 ======================= Grid point 189 (26/29) ======================= q-point: (-0.38 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.109 ( 19.272 -2.136 2.136) 19.508 2.123 ( 19.846 -3.178 3.178) 20.348 2.345 ( 0.251 6.440 -6.440) 9.111 2.463 ( -4.722 5.293 -5.293) 8.851 2.518 ( -7.686 8.024 -8.024) 13.705 2.541 ( -6.761 5.738 -5.738) 10.562 2.853 ( -1.216 -8.064 8.064) 11.468 2.877 ( -3.616 -6.337 6.337) 9.665 2.965 ( -3.372 -5.450 5.450) 8.413 3.002 ( -5.606 -5.940 5.940) 10.099 3.145 ( -11.015 -2.007 2.007) 11.375 3.162 ( -11.326 -2.602 2.602) 11.909 3.423 ( 9.919 1.165 -1.165) 10.054 3.525 ( 3.681 6.078 -6.078) 9.351 3.553 ( 3.100 4.755 -4.755) 7.404 3.611 ( 13.325 1.564 -1.564) 13.507 3.676 ( 6.095 2.756 -2.756) 7.235 3.698 ( 4.406 2.287 -2.287) 5.466 3.832 ( 11.338 0.975 -0.975) 11.421 3.920 ( 4.522 4.496 -4.496) 7.802 3.974 ( 8.907 1.909 -1.909) 9.307 4.067 ( 4.698 3.057 -3.057) 6.384 4.118 ( 2.110 1.679 -1.679) 3.177 4.176 ( 3.229 0.700 -0.700) 3.377 4.200 ( 6.571 -3.907 3.907) 8.586 4.301 ( 2.258 0.039 -0.039) 2.259 4.362 ( -3.242 1.711 -1.711) 4.046 4.392 ( -2.185 -0.590 0.590) 2.339 4.509 ( -6.800 2.633 -2.633) 7.752 4.533 ( -6.911 -0.677 0.677) 6.977 4.635 ( -4.907 -3.770 3.770) 7.246 4.678 ( -6.497 -3.066 3.066) 7.811 4.751 ( -5.485 -2.978 2.978) 6.916 4.776 ( -7.384 -2.839 2.839) 8.405 4.860 ( 3.768 -0.832 0.832) 3.948 4.875 ( -0.888 -0.404 0.404) 1.056 4.899 ( 2.740 -1.660 1.660) 3.608 5.076 ( -4.056 5.779 -5.779) 9.124 5.079 ( -3.255 5.457 -5.457) 8.375 5.486 ( 0.267 -6.107 6.107) 8.641 5.536 ( -1.726 -8.813 8.813) 12.582 5.717 ( -12.965 0.400 -0.400) 12.977 6.054 ( -1.649 -0.971 0.971) 2.146 6.064 ( -1.318 -1.449 1.449) 2.437 6.499 ( 4.023 2.617 -2.617) 5.466 6.502 ( 3.490 2.308 -2.308) 4.778 6.563 ( 0.891 -0.555 0.555) 1.187 6.579 ( -0.615 -0.376 0.376) 0.813 6.596 ( 1.234 -0.906 0.906) 1.779 6.615 ( -0.419 -0.904 0.904) 1.346 6.682 ( 0.479 1.687 -1.687) 2.433 6.699 ( 1.075 0.919 -0.919) 1.687 6.815 ( -0.052 -0.655 0.655) 0.928 6.838 ( -2.201 0.482 -0.482) 2.305 8.149 ( 4.637 -0.579 0.579) 4.709 8.214 ( -0.488 1.725 -1.725) 2.488 8.228 ( -0.722 1.524 -1.524) 2.273 8.316 ( 0.193 -1.064 1.064) 1.518 8.321 ( -0.257 -1.709 1.709) 2.430 8.359 ( -2.481 0.184 -0.184) 2.494 ======================= Grid point 258 (27/29) ======================= q-point: (-0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.072 ( 21.844 -0.000 -0.000) 21.844 2.072 ( 21.844 -0.000 -0.000) 21.844 2.513 ( 2.379 -0.000 -0.000) 2.379 2.615 ( -2.675 0.000 0.000) 2.675 2.644 ( -5.070 0.000 0.000) 5.070 2.644 ( -5.070 0.000 0.000) 5.070 2.744 ( -2.715 0.000 0.000) 2.715 2.744 ( -2.715 0.000 0.000) 2.715 2.817 ( -8.517 0.000 0.000) 8.517 2.832 ( -8.019 0.000 0.000) 8.019 3.126 ( -13.644 0.000 0.000) 13.644 3.126 ( -13.644 0.000 0.000) 13.644 3.438 ( 10.773 -0.000 -0.000) 10.773 3.606 ( 16.589 -0.000 -0.000) 16.589 3.649 ( 5.837 -0.000 -0.000) 5.837 3.649 ( 5.837 -0.000 -0.000) 5.837 3.704 ( 2.749 -0.000 -0.000) 2.749 3.718 ( 4.973 -0.000 -0.000) 4.973 3.861 ( 11.164 -0.000 -0.000) 11.164 4.003 ( 7.958 -0.000 -0.000) 7.958 4.003 ( 7.958 -0.000 -0.000) 7.958 4.061 ( 9.785 -0.000 -0.000) 9.785 4.110 ( 3.826 -0.000 -0.000) 3.826 4.193 ( 5.951 -0.000 -0.000) 5.951 4.193 ( 5.951 -0.000 -0.000) 5.951 4.292 ( 1.333 -0.000 -0.000) 1.333 4.367 ( 1.460 -0.000 -0.000) 1.460 4.426 ( -9.696 0.000 0.000) 9.696 4.516 ( -4.859 0.000 0.000) 4.859 4.516 ( -4.859 0.000 0.000) 4.859 4.608 ( -11.563 0.000 0.000) 11.563 4.673 ( -6.678 0.000 0.000) 6.678 4.691 ( -8.716 0.000 0.000) 8.716 4.691 ( -8.716 0.000 0.000) 8.716 4.860 ( 6.127 -0.000 -0.000) 6.127 4.869 ( -1.144 0.000 0.000) 1.144 4.869 ( -1.144 0.000 0.000) 1.144 5.252 ( -0.782 0.000 0.000) 0.782 5.267 ( -1.305 0.000 0.000) 1.305 5.300 ( -3.768 0.000 0.000) 3.768 5.300 ( -3.768 0.000 0.000) 3.768 5.727 ( -14.386 0.000 0.000) 14.386 6.043 ( -0.954 0.000 0.000) 0.954 6.043 ( -0.954 0.000 0.000) 0.954 6.539 ( 1.057 -0.000 -0.000) 1.057 6.539 ( 1.057 -0.000 -0.000) 1.057 6.568 ( 5.944 -0.000 -0.000) 5.944 6.571 ( 6.687 -0.000 -0.000) 6.687 6.585 ( -1.811 0.000 0.000) 1.811 6.585 ( -1.811 0.000 0.000) 1.811 6.711 ( 0.773 -0.000 -0.000) 0.773 6.711 ( 0.773 -0.000 -0.000) 0.773 6.799 ( -1.192 0.000 0.000) 1.192 6.845 ( -3.493 0.000 0.000) 3.493 8.141 ( 4.966 -0.000 -0.000) 4.966 8.259 ( 0.594 -0.000 -0.000) 0.594 8.259 ( 0.594 -0.000 -0.000) 0.594 8.277 ( -1.197 0.000 0.000) 1.197 8.291 ( -1.016 0.000 0.000) 1.016 8.362 ( -2.653 0.000 0.000) 2.653 ======================= Grid point 267 (28/29) ======================= q-point: (-0.50 0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.359 ( 17.504 2.679 -0.000) 17.708 2.359 ( 2.679 17.504 0.000) 17.708 2.392 ( 13.460 -0.241 -0.000) 13.463 2.392 ( -0.241 13.460 0.000) 13.463 2.644 ( -1.500 -1.678 0.000) 2.250 2.644 ( -1.678 -1.500 0.000) 2.250 2.679 ( -2.788 -2.905 0.000) 4.026 2.679 ( -2.905 -2.788 0.000) 4.026 2.879 ( -6.690 -8.678 0.000) 10.957 2.879 ( -8.678 -6.690 0.000) 10.957 2.965 ( -9.531 -10.072 0.000) 13.866 2.965 ( -10.072 -9.531 0.000) 13.866 3.583 ( 10.683 1.933 -0.000) 10.857 3.583 ( 1.933 10.683 0.000) 10.857 3.699 ( 2.485 2.457 0.000) 3.494 3.699 ( 2.457 2.485 0.000) 3.494 3.758 ( 3.179 1.951 -0.000) 3.730 3.758 ( 1.951 3.179 0.000) 3.730 3.994 ( 9.317 5.088 -0.000) 10.616 3.994 ( 5.088 9.317 0.000) 10.616 4.131 ( 2.375 2.001 0.000) 3.105 4.131 ( 2.001 2.375 0.000) 3.105 4.213 ( 3.164 2.806 0.000) 4.229 4.213 ( 2.806 3.164 0.000) 4.229 4.258 ( 4.167 3.945 0.000) 5.738 4.258 ( 3.945 4.167 -0.000) 5.738 4.385 ( 2.014 -3.820 -0.000) 4.318 4.385 ( -3.820 2.014 0.000) 4.318 4.451 ( 0.075 -5.723 -0.000) 5.723 4.451 ( -5.723 0.075 0.000) 5.723 4.544 ( -4.259 -6.001 0.000) 7.359 4.544 ( -6.001 -4.259 0.000) 7.359 4.632 ( -6.904 -7.937 0.000) 10.520 4.632 ( -7.937 -6.904 0.000) 10.520 4.861 ( -0.563 -0.575 0.000) 0.805 4.861 ( -0.575 -0.563 0.000) 0.805 5.026 ( 14.236 -1.799 -0.000) 14.349 5.026 ( -1.799 14.236 0.000) 14.349 5.263 ( -1.210 -1.232 0.000) 1.727 5.263 ( -1.232 -1.210 0.000) 1.727 5.503 ( -0.621 -17.010 -0.000) 17.021 5.503 ( -17.010 -0.621 0.000) 17.021 6.036 ( -0.742 -0.742 0.000) 1.049 6.036 ( -0.742 -0.742 0.000) 1.049 6.549 ( 1.087 0.893 -0.000) 1.407 6.549 ( 0.893 1.087 -0.000) 1.407 6.565 ( -0.415 -0.567 0.000) 0.703 6.565 ( -0.567 -0.415 0.000) 0.703 6.630 ( 3.168 2.663 -0.000) 4.139 6.630 ( 2.663 3.168 0.000) 4.139 6.712 ( 0.881 0.874 0.000) 1.241 6.712 ( 0.874 0.881 0.000) 1.241 6.800 ( -1.246 -2.673 -0.000) 2.949 6.800 ( -2.673 -1.246 0.000) 2.949 8.210 ( 4.150 -0.019 -0.000) 4.150 8.210 ( -0.019 4.150 0.000) 4.150 8.270 ( -0.178 -0.218 0.000) 0.281 8.270 ( -0.218 -0.178 0.000) 0.281 8.320 ( 0.047 -3.288 -0.000) 3.288 8.320 ( -3.288 0.047 0.000) 3.288 ======================= Grid point 348 (29/29) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 19 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.525 ( -0.000 0.000 0.000) 0.000 2.525 ( -0.000 0.000 0.000) 0.000 2.632 ( 0.000 -0.000 -5.285) 5.285 2.632 ( -0.000 -0.000 -2.829) 2.829 2.632 ( 0.000 0.000 0.227) 0.227 2.632 ( 0.000 0.000 -0.227) 0.227 2.632 ( 0.000 0.000 2.829) 2.829 2.632 ( -0.000 0.000 5.285) 5.285 2.711 ( 0.000 -0.000 -0.000) 0.000 2.711 ( 0.000 -0.000 -0.000) 0.000 2.711 ( -0.000 0.000 0.000) 0.000 2.711 ( -0.000 0.000 0.000) 0.000 3.733 ( 0.000 -0.000 -7.707) 7.707 3.733 ( -0.000 0.000 -0.102) 0.102 3.733 ( 0.000 0.000 0.036) 0.036 3.733 ( 0.000 0.000 -0.036) 0.036 3.733 ( 0.000 0.000 0.102) 0.102 3.733 ( -0.000 0.000 7.707) 7.707 4.172 ( 0.000 -0.000 -10.358) 10.358 4.172 ( -0.000 0.000 -0.217) 0.217 4.172 ( 0.000 0.000 0.076) 0.076 4.172 ( 0.000 0.000 -0.076) 0.076 4.172 ( 0.000 0.000 0.217) 0.217 4.172 ( -0.000 0.000 10.358) 10.358 4.408 ( 0.000 -0.000 -0.000) 0.000 4.408 ( 0.000 -0.000 -0.000) 0.000 4.408 ( -0.000 0.000 0.000) 0.000 4.408 ( -0.000 0.000 0.000) 0.000 4.427 ( 0.000 -0.000 -5.679) 5.679 4.427 ( 0.000 0.000 -3.331) 3.331 4.427 ( 0.000 0.000 0.222) 0.222 4.427 ( 0.000 0.000 -0.222) 0.222 4.427 ( 0.000 0.000 3.331) 3.331 4.427 ( -0.000 0.000 5.679) 5.679 4.852 ( -0.000 0.000 0.000) 0.000 4.852 ( -0.000 0.000 0.000) 0.000 5.246 ( 0.000 -0.000 -18.352) 18.352 5.246 ( -0.000 0.000 -0.010) 0.010 5.246 ( 0.000 0.000 0.004) 0.004 5.246 ( 0.000 0.000 -0.004) 0.004 5.246 ( 0.000 0.000 0.010) 0.010 5.246 ( -0.000 0.000 18.352) 18.352 6.026 ( -0.000 0.000 0.000) 0.000 6.026 ( -0.000 0.000 0.000) 0.000 6.557 ( -0.000 0.000 0.000) 0.000 6.557 ( -0.000 0.000 0.000) 0.000 6.557 ( -0.000 0.000 0.000) 0.000 6.557 ( -0.000 0.000 0.000) 0.000 6.725 ( 0.000 0.000 -4.291) 4.291 6.725 ( 0.000 0.000 -3.181) 3.181 6.725 ( 0.000 0.000 0.110) 0.110 6.725 ( 0.000 0.000 -0.110) 0.110 6.725 ( 0.000 0.000 3.181) 3.181 6.725 ( -0.000 0.000 4.291) 4.291 8.268 ( 0.000 -0.000 -4.036) 4.036 8.268 ( -0.000 0.000 -0.112) 0.112 8.268 ( 0.000 0.000 0.038) 0.038 8.268 ( 0.000 0.000 -0.038) 0.038 8.268 ( 0.000 0.000 0.112) 0.112 8.268 ( -0.000 0.000 4.036) 4.036 =================== 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 3/30720 10.0 2748.030 2748.030 2748.030 0.000 -0.000 -0.000 3/30720 20.0 531.413 531.413 531.413 0.000 -0.000 -0.000 3/30720 30.0 154.523 154.523 154.523 0.000 -0.000 -0.000 3/30720 40.0 73.190 73.190 73.190 0.000 -0.000 -0.000 3/30720 50.0 44.865 44.865 44.865 0.000 -0.000 -0.000 3/30720 60.0 31.718 31.718 31.718 0.000 -0.000 -0.000 3/30720 70.0 24.431 24.431 24.431 0.000 -0.000 -0.000 3/30720 80.0 19.885 19.885 19.885 0.000 -0.000 -0.000 3/30720 90.0 16.803 16.803 16.803 0.000 -0.000 -0.000 3/30720 100.0 14.581 14.581 14.581 0.000 -0.000 -0.000 3/30720 110.0 12.903 12.903 12.903 0.000 -0.000 -0.000 3/30720 120.0 11.590 11.590 11.590 0.000 -0.000 -0.000 3/30720 130.0 10.533 10.533 10.533 0.000 -0.000 -0.000 3/30720 140.0 9.663 9.663 9.663 0.000 -0.000 -0.000 3/30720 150.0 8.933 8.933 8.933 0.000 -0.000 -0.000 3/30720 160.0 8.310 8.310 8.310 0.000 -0.000 -0.000 3/30720 170.0 7.773 7.773 7.773 0.000 -0.000 -0.000 3/30720 180.0 7.304 7.304 7.304 0.000 -0.000 -0.000 3/30720 190.0 6.891 6.891 6.891 0.000 -0.000 -0.000 3/30720 200.0 6.524 6.524 6.524 0.000 -0.000 -0.000 3/30720 210.0 6.196 6.196 6.196 0.000 -0.000 -0.000 3/30720 220.0 5.900 5.900 5.900 0.000 -0.000 -0.000 3/30720 230.0 5.632 5.632 5.632 0.000 -0.000 -0.000 3/30720 240.0 5.388 5.388 5.388 0.000 -0.000 -0.000 3/30720 250.0 5.165 5.165 5.165 0.000 -0.000 -0.000 3/30720 260.0 4.960 4.960 4.960 0.000 -0.000 -0.000 3/30720 270.0 4.771 4.771 4.771 0.000 -0.000 -0.000 3/30720 280.0 4.597 4.597 4.597 0.000 -0.000 -0.000 3/30720 290.0 4.435 4.435 4.435 0.000 -0.000 -0.000 3/30720 300.0 4.284 4.284 4.284 0.000 -0.000 -0.000 3/30720 310.0 4.143 4.143 4.143 0.000 -0.000 -0.000 3/30720 320.0 4.012 4.012 4.012 0.000 -0.000 -0.000 3/30720 330.0 3.889 3.889 3.889 0.000 -0.000 -0.000 3/30720 340.0 3.773 3.773 3.773 0.000 -0.000 -0.000 3/30720 350.0 3.664 3.664 3.664 0.000 -0.000 -0.000 3/30720 360.0 3.561 3.561 3.561 0.000 -0.000 -0.000 3/30720 370.0 3.464 3.464 3.464 0.000 -0.000 -0.000 3/30720 380.0 3.372 3.372 3.372 0.000 -0.000 -0.000 3/30720 390.0 3.285 3.285 3.285 0.000 -0.000 -0.000 3/30720 400.0 3.203 3.203 3.203 0.000 -0.000 -0.000 3/30720 410.0 3.124 3.124 3.124 0.000 -0.000 -0.000 3/30720 420.0 3.050 3.050 3.050 0.000 -0.000 -0.000 3/30720 430.0 2.979 2.979 2.979 0.000 -0.000 -0.000 3/30720 440.0 2.911 2.911 2.911 0.000 -0.000 -0.000 3/30720 450.0 2.846 2.846 2.846 0.000 -0.000 -0.000 3/30720 460.0 2.784 2.784 2.784 0.000 -0.000 -0.000 3/30720 470.0 2.725 2.725 2.725 0.000 -0.000 -0.000 3/30720 480.0 2.668 2.668 2.668 0.000 -0.000 -0.000 3/30720 490.0 2.613 2.613 2.613 0.000 -0.000 -0.000 3/30720 500.0 2.561 2.561 2.561 0.000 -0.000 -0.000 3/30720 510.0 2.511 2.511 2.511 0.000 -0.000 -0.000 3/30720 520.0 2.463 2.463 2.463 0.000 -0.000 -0.000 3/30720 530.0 2.416 2.416 2.416 0.000 -0.000 -0.000 3/30720 540.0 2.372 2.372 2.372 0.000 -0.000 -0.000 3/30720 550.0 2.329 2.329 2.329 0.000 -0.000 -0.000 3/30720 560.0 2.287 2.287 2.287 0.000 -0.000 -0.000 3/30720 570.0 2.247 2.247 2.247 0.000 -0.000 -0.000 3/30720 580.0 2.208 2.208 2.208 0.000 -0.000 -0.000 3/30720 590.0 2.171 2.171 2.171 0.000 -0.000 -0.000 3/30720 600.0 2.135 2.135 2.135 0.000 -0.000 -0.000 3/30720 610.0 2.100 2.100 2.100 0.000 -0.000 -0.000 3/30720 620.0 2.066 2.066 2.066 0.000 -0.000 -0.000 3/30720 630.0 2.034 2.034 2.034 0.000 -0.000 -0.000 3/30720 640.0 2.002 2.002 2.002 0.000 -0.000 -0.000 3/30720 650.0 1.971 1.971 1.971 0.000 -0.000 -0.000 3/30720 660.0 1.941 1.941 1.941 0.000 -0.000 -0.000 3/30720 670.0 1.913 1.913 1.913 0.000 -0.000 -0.000 3/30720 680.0 1.885 1.885 1.885 0.000 -0.000 -0.000 3/30720 690.0 1.857 1.857 1.857 0.000 -0.000 -0.000 3/30720 700.0 1.831 1.831 1.831 0.000 -0.000 -0.000 3/30720 710.0 1.805 1.805 1.805 0.000 -0.000 -0.000 3/30720 720.0 1.780 1.780 1.780 0.000 -0.000 -0.000 3/30720 730.0 1.756 1.756 1.756 0.000 -0.000 -0.000 3/30720 740.0 1.732 1.732 1.732 0.000 -0.000 -0.000 3/30720 750.0 1.709 1.709 1.709 0.000 -0.000 -0.000 3/30720 760.0 1.687 1.687 1.687 0.000 -0.000 -0.000 3/30720 770.0 1.665 1.665 1.665 0.000 -0.000 -0.000 3/30720 780.0 1.644 1.644 1.644 0.000 -0.000 -0.000 3/30720 790.0 1.623 1.623 1.623 0.000 -0.000 -0.000 3/30720 800.0 1.603 1.603 1.603 0.000 -0.000 -0.000 3/30720 810.0 1.583 1.583 1.583 0.000 -0.000 -0.000 3/30720 820.0 1.564 1.564 1.564 0.000 -0.000 -0.000 3/30720 830.0 1.545 1.545 1.545 0.000 -0.000 -0.000 3/30720 840.0 1.527 1.527 1.527 0.000 -0.000 -0.000 3/30720 850.0 1.509 1.509 1.509 0.000 -0.000 -0.000 3/30720 860.0 1.492 1.492 1.492 0.000 -0.000 -0.000 3/30720 870.0 1.475 1.475 1.475 0.000 -0.000 -0.000 3/30720 880.0 1.458 1.458 1.458 0.000 -0.000 -0.000 3/30720 890.0 1.442 1.442 1.442 0.000 -0.000 -0.000 3/30720 900.0 1.426 1.426 1.426 0.000 -0.000 -0.000 3/30720 910.0 1.410 1.410 1.410 0.000 -0.000 -0.000 3/30720 920.0 1.395 1.395 1.395 0.000 -0.000 -0.000 3/30720 930.0 1.380 1.380 1.380 0.000 -0.000 -0.000 3/30720 940.0 1.365 1.365 1.365 0.000 -0.000 -0.000 3/30720 950.0 1.351 1.351 1.351 0.000 -0.000 -0.000 3/30720 960.0 1.337 1.337 1.337 0.000 -0.000 -0.000 3/30720 970.0 1.323 1.323 1.323 0.000 -0.000 -0.000 3/30720 980.0 1.310 1.310 1.310 0.000 -0.000 -0.000 3/30720 990.0 1.297 1.297 1.297 0.000 -0.000 -0.000 3/30720 1000.0 1.284 1.284 1.284 0.000 -0.000 -0.000 3/30720 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:58:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|