----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:04:19]------------------------- 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: Im-3m (229) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.517460330000000 3.517460330000000 3.517460330000000 b 3.517460330000000 -3.517460330000000 3.517460330000000 c 3.517460330000000 3.517460330000000 -3.517460330000000 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 *2 B 0.50000000000000 0.00000000000000 0.50000000000000 10.811 3 B 0.50000000000000 0.50000000000000 0.00000000000000 10.811 4 B 0.00000000000000 0.50000000000000 0.50000000000000 10.811 *5 N 0.00000000000000 0.69032471459359 0.69032471459359 14.007 6 N 0.00000000000000 0.30967528540641 0.30967528540641 14.007 7 N 0.69032471459359 0.00000000000000 0.69032471459359 14.007 8 N 0.30967528540641 0.30967528540641 0.00000000000000 14.007 9 N 0.69032471459359 0.69032471459359 0.00000000000000 14.007 10 N 0.30967528540641 0.00000000000000 0.30967528540641 14.007 *11 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 12 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 13 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 14 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.034920660000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.034920660000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.034920660000000 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 *3 B 0.00000000000000 0.50000000000000 0.00000000000000 10.811 > 2 4 B 0.00000000000000 0.00000000000000 0.50000000000000 10.811 > 3 5 B 0.50000000000000 0.00000000000000 0.00000000000000 10.811 > 4 6 B 0.50000000000000 0.00000000000000 0.50000000000000 10.811 > 2 7 B 0.50000000000000 0.50000000000000 0.00000000000000 10.811 > 3 8 B 0.00000000000000 0.50000000000000 0.50000000000000 10.811 > 4 *9 N 0.69032471459359 0.00000000000000 0.00000000000000 14.007 > 5 10 N 0.30967528540641 0.00000000000000 0.00000000000000 14.007 > 6 11 N 0.00000000000000 0.69032471459359 0.00000000000000 14.007 > 7 12 N 0.00000000000000 0.00000000000000 0.30967528540641 14.007 > 8 13 N 0.00000000000000 0.00000000000000 0.69032471459359 14.007 > 9 14 N 0.00000000000000 0.30967528540641 0.00000000000000 14.007 > 10 15 N 0.19032471459358 0.50000000000000 0.50000000000000 14.007 > 5 16 N 0.80967528540641 0.50000000000000 0.50000000000000 14.007 > 6 17 N 0.50000000000000 0.19032471459358 0.50000000000000 14.007 > 7 18 N 0.50000000000000 0.50000000000000 0.80967528540641 14.007 > 8 19 N 0.50000000000000 0.50000000000000 0.19032471459358 14.007 > 9 20 N 0.50000000000000 0.80967528540641 0.50000000000000 14.007 > 10 *21 Ca 0.25000000000000 0.25000000000000 0.25000000000000 40.078 > 11 22 Ca 0.75000000000000 0.25000000000000 0.75000000000000 40.078 > 12 23 Ca 0.25000000000000 0.25000000000000 0.75000000000000 40.078 > 13 24 Ca 0.25000000000000 0.75000000000000 0.75000000000000 40.078 > 14 25 Ca 0.75000000000000 0.75000000000000 0.75000000000000 40.078 > 11 26 Ca 0.25000000000000 0.75000000000000 0.25000000000000 40.078 > 12 27 Ca 0.75000000000000 0.75000000000000 0.25000000000000 40.078 > 13 28 Ca 0.75000000000000 0.25000000000000 0.25000000000000 40.078 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 7.034920660000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.034920660000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.034920660000000 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 *3 B 0.00000000000000 0.50000000000000 0.00000000000000 10.811 > 2 4 B 0.00000000000000 0.00000000000000 0.50000000000000 10.811 > 3 5 B 0.50000000000000 0.00000000000000 0.00000000000000 10.811 > 4 6 B 0.50000000000000 0.00000000000000 0.50000000000000 10.811 > 2 7 B 0.50000000000000 0.50000000000000 0.00000000000000 10.811 > 3 8 B 0.00000000000000 0.50000000000000 0.50000000000000 10.811 > 4 *9 N 0.69032471459359 0.00000000000000 0.00000000000000 14.007 > 5 10 N 0.30967528540641 0.00000000000000 0.00000000000000 14.007 > 6 11 N 0.00000000000000 0.69032471459359 0.00000000000000 14.007 > 7 12 N 0.00000000000000 0.00000000000000 0.30967528540641 14.007 > 8 13 N 0.00000000000000 0.00000000000000 0.69032471459359 14.007 > 9 14 N 0.00000000000000 0.30967528540641 0.00000000000000 14.007 > 10 15 N 0.19032471459358 0.50000000000000 0.50000000000000 14.007 > 5 16 N 0.80967528540641 0.50000000000000 0.50000000000000 14.007 > 6 17 N 0.50000000000000 0.19032471459358 0.50000000000000 14.007 > 7 18 N 0.50000000000000 0.50000000000000 0.80967528540641 14.007 > 8 19 N 0.50000000000000 0.50000000000000 0.19032471459358 14.007 > 9 20 N 0.50000000000000 0.80967528540641 0.50000000000000 14.007 > 10 *21 Ca 0.25000000000000 0.25000000000000 0.25000000000000 40.078 > 11 22 Ca 0.75000000000000 0.25000000000000 0.75000000000000 40.078 > 12 23 Ca 0.25000000000000 0.25000000000000 0.75000000000000 40.078 > 13 24 Ca 0.25000000000000 0.75000000000000 0.75000000000000 40.078 > 14 25 Ca 0.75000000000000 0.75000000000000 0.75000000000000 40.078 > 11 26 Ca 0.25000000000000 0.75000000000000 0.25000000000000 40.078 > 12 27 Ca 0.75000000000000 0.75000000000000 0.25000000000000 40.078 > 13 28 Ca 0.75000000000000 0.25000000000000 0.25000000000000 40.078 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5511591 0.0000000 0.0000000 0.0000000 4.5511591 0.0000000 0.0000000 0.0000000 4.5511591 -------------------------- Born effective charges -------------------------- 1 Li 1.3053445 0.0000000 0.0000000 0.0000000 1.3053445 0.0000000 0.0000000 0.0000000 1.3053445 2 B -0.3497587 0.0000000 0.0000000 0.0000000 2.8941000 0.0000000 0.0000000 0.0000000 -0.3497587 3 B -0.3497587 0.0000000 0.0000000 0.0000000 -0.3497587 0.0000000 0.0000000 0.0000000 2.8941000 4 B 2.8941000 0.0000000 0.0000000 0.0000000 -0.3497587 0.0000000 0.0000000 0.0000000 -0.3497587 5 N -2.8253419 0.0000000 0.0000000 0.0000000 -1.8975815 0.0000000 0.0000000 0.0000000 -1.8975815 6 N -2.8253419 0.0000000 0.0000000 0.0000000 -1.8975815 0.0000000 0.0000000 0.0000000 -1.8975815 7 N -1.8975815 0.0000000 0.0000000 0.0000000 -2.8253419 0.0000000 0.0000000 0.0000000 -1.8975815 8 N -1.8975815 0.0000000 0.0000000 0.0000000 -1.8975815 0.0000000 0.0000000 0.0000000 -2.8253419 9 N -1.8975815 0.0000000 0.0000000 0.0000000 -1.8975815 0.0000000 0.0000000 0.0000000 -2.8253419 10 N -1.8975815 0.0000000 0.0000000 0.0000000 -2.8253419 0.0000000 0.0000000 0.0000000 -1.8975815 11 Ca 2.4352707 -0.0639286 -0.0639286 -0.0639286 2.4352707 -0.0639286 -0.0639286 -0.0639286 2.4352707 12 Ca 2.4352707 0.0639286 -0.0639286 0.0639286 2.4352707 0.0639286 -0.0639286 0.0639286 2.4352707 13 Ca 2.4352707 -0.0639286 0.0639286 -0.0639286 2.4352707 0.0639286 0.0639286 0.0639286 2.4352707 14 Ca 2.4352707 0.0639286 0.0639286 0.0639286 2.4352707 -0.0639286 0.0639286 -0.0639286 2.4352707 ---------------------------------------------------------------------------- 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: 84/84 Permutation basis: 2022/2022 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 73 Number of blocks in projector: 85 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: 53 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 20 Use standard eigh solver. Tree of FC basis block matrices: - (73, 66), data: False |-- (20, 19), data: True |-- (53, 47), data: True ----- Solver_atoms: 1 -- 28 / 28 Time (Solver_compr_matrix_reshape): 0.000 Solver_block: 80 / 80 - Time: 0.006 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.006 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 84/84 Permutation basis: 2022/2022 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 73 Number of blocks in projector: 85 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: 53 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 20 Use standard eigh solver. Tree of FC basis block matrices: - (73, 66), data: False |-- (20, 19), data: True |-- (53, 47), 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 2026-01-07 22:04:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:04:20]------------------------- 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: Im-3m (229) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.517460330000000 3.517460330000000 3.517460330000000 b 3.517460330000000 -3.517460330000000 3.517460330000000 c 3.517460330000000 3.517460330000000 -3.517460330000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 2 B 0.50000000000000 0.00000000000000 0.50000000000000 10.811 3 B 0.50000000000000 0.50000000000000 0.00000000000000 10.811 4 B 0.00000000000000 0.50000000000000 0.50000000000000 10.811 5 N 0.00000000000000 0.69032471459359 0.69032471459359 14.007 6 N 0.00000000000000 0.30967528540641 0.30967528540641 14.007 7 N 0.69032471459359 0.00000000000000 0.69032471459359 14.007 8 N 0.30967528540641 0.30967528540641 0.00000000000000 14.007 9 N 0.69032471459359 0.69032471459359 0.00000000000000 14.007 10 N 0.30967528540641 0.00000000000000 0.30967528540641 14.007 11 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 12 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 13 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 14 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.034920660000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.034920660000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.034920660000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 3 B 0.00000000000000 0.50000000000000 0.00000000000000 10.811 > 3 4 B 0.00000000000000 0.00000000000000 0.50000000000000 10.811 > 4 5 B 0.50000000000000 0.00000000000000 0.00000000000000 10.811 > 5 6 B 0.50000000000000 0.00000000000000 0.50000000000000 10.811 > 3 7 B 0.50000000000000 0.50000000000000 0.00000000000000 10.811 > 4 8 B 0.00000000000000 0.50000000000000 0.50000000000000 10.811 > 5 9 N 0.69032471459359 0.00000000000000 0.00000000000000 14.007 > 9 10 N 0.30967528540641 0.00000000000000 0.00000000000000 14.007 > 10 11 N 0.00000000000000 0.69032471459359 0.00000000000000 14.007 > 11 12 N 0.00000000000000 0.00000000000000 0.30967528540641 14.007 > 12 13 N 0.00000000000000 0.00000000000000 0.69032471459359 14.007 > 13 14 N 0.00000000000000 0.30967528540641 0.00000000000000 14.007 > 14 15 N 0.19032471459358 0.50000000000000 0.50000000000000 14.007 > 9 16 N 0.80967528540641 0.50000000000000 0.50000000000000 14.007 > 10 17 N 0.50000000000000 0.19032471459358 0.50000000000000 14.007 > 11 18 N 0.50000000000000 0.50000000000000 0.80967528540641 14.007 > 12 19 N 0.50000000000000 0.50000000000000 0.19032471459358 14.007 > 13 20 N 0.50000000000000 0.80967528540641 0.50000000000000 14.007 > 14 21 Ca 0.25000000000000 0.25000000000000 0.25000000000000 40.078 > 21 22 Ca 0.75000000000000 0.25000000000000 0.75000000000000 40.078 > 22 23 Ca 0.25000000000000 0.25000000000000 0.75000000000000 40.078 > 23 24 Ca 0.25000000000000 0.75000000000000 0.75000000000000 40.078 > 24 25 Ca 0.75000000000000 0.75000000000000 0.75000000000000 40.078 > 21 26 Ca 0.25000000000000 0.75000000000000 0.25000000000000 40.078 > 22 27 Ca 0.75000000000000 0.75000000000000 0.25000000000000 40.078 > 23 28 Ca 0.75000000000000 0.25000000000000 0.25000000000000 40.078 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5511591 0.0000000 0.0000000 0.0000000 4.5511591 0.0000000 0.0000000 0.0000000 4.5511591 -------------------------- Born effective charges -------------------------- 1 Li 1.3053445 0.0000000 0.0000000 0.0000000 1.3053445 0.0000000 0.0000000 0.0000000 1.3053445 2 B -0.3497587 0.0000000 0.0000000 0.0000000 2.8941000 0.0000000 0.0000000 0.0000000 -0.3497587 3 B -0.3497587 0.0000000 0.0000000 0.0000000 -0.3497587 0.0000000 0.0000000 0.0000000 2.8941000 4 B 2.8941000 0.0000000 0.0000000 0.0000000 -0.3497587 0.0000000 0.0000000 0.0000000 -0.3497587 5 N -2.8253419 0.0000000 0.0000000 0.0000000 -1.8975815 0.0000000 0.0000000 0.0000000 -1.8975815 6 N -2.8253419 0.0000000 0.0000000 0.0000000 -1.8975815 0.0000000 0.0000000 0.0000000 -1.8975815 7 N -1.8975815 0.0000000 0.0000000 0.0000000 -2.8253419 0.0000000 0.0000000 0.0000000 -1.8975815 8 N -1.8975815 0.0000000 0.0000000 0.0000000 -1.8975815 0.0000000 0.0000000 0.0000000 -2.8253419 9 N -1.8975815 0.0000000 0.0000000 0.0000000 -1.8975815 0.0000000 0.0000000 0.0000000 -2.8253419 10 N -1.8975815 0.0000000 0.0000000 0.0000000 -2.8253419 0.0000000 0.0000000 0.0000000 -1.8975815 11 Ca 2.4352707 -0.0639286 -0.0639286 -0.0639286 2.4352707 -0.0639286 -0.0639286 -0.0639286 2.4352707 12 Ca 2.4352707 0.0639286 -0.0639286 0.0639286 2.4352707 0.0639286 -0.0639286 0.0639286 2.4352707 13 Ca 2.4352707 -0.0639286 0.0639286 -0.0639286 2.4352707 0.0639286 0.0639286 0.0639286 2.4352707 14 Ca 2.4352707 0.0639286 0.0639286 0.0639286 2.4352707 -0.0639286 0.0639286 -0.0639286 2.4352707 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 3, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] Computing fc3[ 9, 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[ 21, 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: 0.00000112 (xxx) 0.00000112 (xxx) 0.00000112 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:04:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:04:22]------------------------- 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: Im-3m (229) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.517460330000000 3.517460330000000 3.517460330000000 b 3.517460330000000 -3.517460330000000 3.517460330000000 c 3.517460330000000 3.517460330000000 -3.517460330000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 2 B 0.50000000000000 0.00000000000000 0.50000000000000 10.811 3 B 0.50000000000000 0.50000000000000 0.00000000000000 10.811 4 B 0.00000000000000 0.50000000000000 0.50000000000000 10.811 5 N 0.00000000000000 0.69032471459359 0.69032471459359 14.007 6 N 0.00000000000000 0.30967528540641 0.30967528540641 14.007 7 N 0.69032471459359 0.00000000000000 0.69032471459359 14.007 8 N 0.30967528540641 0.30967528540641 0.00000000000000 14.007 9 N 0.69032471459359 0.69032471459359 0.00000000000000 14.007 10 N 0.30967528540641 0.00000000000000 0.30967528540641 14.007 11 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 12 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 13 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 14 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.034920660000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.034920660000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.034920660000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 3 B 0.00000000000000 0.50000000000000 0.00000000000000 10.811 > 3 4 B 0.00000000000000 0.00000000000000 0.50000000000000 10.811 > 4 5 B 0.50000000000000 0.00000000000000 0.00000000000000 10.811 > 5 6 B 0.50000000000000 0.00000000000000 0.50000000000000 10.811 > 3 7 B 0.50000000000000 0.50000000000000 0.00000000000000 10.811 > 4 8 B 0.00000000000000 0.50000000000000 0.50000000000000 10.811 > 5 9 N 0.69032471459359 0.00000000000000 0.00000000000000 14.007 > 9 10 N 0.30967528540641 0.00000000000000 0.00000000000000 14.007 > 10 11 N 0.00000000000000 0.69032471459359 0.00000000000000 14.007 > 11 12 N 0.00000000000000 0.00000000000000 0.30967528540641 14.007 > 12 13 N 0.00000000000000 0.00000000000000 0.69032471459359 14.007 > 13 14 N 0.00000000000000 0.30967528540641 0.00000000000000 14.007 > 14 15 N 0.19032471459358 0.50000000000000 0.50000000000000 14.007 > 9 16 N 0.80967528540641 0.50000000000000 0.50000000000000 14.007 > 10 17 N 0.50000000000000 0.19032471459358 0.50000000000000 14.007 > 11 18 N 0.50000000000000 0.50000000000000 0.80967528540641 14.007 > 12 19 N 0.50000000000000 0.50000000000000 0.19032471459358 14.007 > 13 20 N 0.50000000000000 0.80967528540641 0.50000000000000 14.007 > 14 21 Ca 0.25000000000000 0.25000000000000 0.25000000000000 40.078 > 21 22 Ca 0.75000000000000 0.25000000000000 0.75000000000000 40.078 > 22 23 Ca 0.25000000000000 0.25000000000000 0.75000000000000 40.078 > 23 24 Ca 0.25000000000000 0.75000000000000 0.75000000000000 40.078 > 24 25 Ca 0.75000000000000 0.75000000000000 0.75000000000000 40.078 > 21 26 Ca 0.25000000000000 0.75000000000000 0.25000000000000 40.078 > 22 27 Ca 0.75000000000000 0.75000000000000 0.25000000000000 40.078 > 23 28 Ca 0.75000000000000 0.25000000000000 0.25000000000000 40.078 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.5511591 0.0000000 0.0000000 0.0000000 4.5511591 0.0000000 0.0000000 0.0000000 4.5511591 -------------------------- Born effective charges -------------------------- 1 Li 1.3053445 0.0000000 0.0000000 0.0000000 1.3053445 0.0000000 0.0000000 0.0000000 1.3053445 2 B -0.3497587 0.0000000 0.0000000 0.0000000 2.8941000 0.0000000 0.0000000 0.0000000 -0.3497587 3 B -0.3497587 0.0000000 0.0000000 0.0000000 -0.3497587 0.0000000 0.0000000 0.0000000 2.8941000 4 B 2.8941000 0.0000000 0.0000000 0.0000000 -0.3497587 0.0000000 0.0000000 0.0000000 -0.3497587 5 N -2.8253419 0.0000000 0.0000000 0.0000000 -1.8975815 0.0000000 0.0000000 0.0000000 -1.8975815 6 N -2.8253419 0.0000000 0.0000000 0.0000000 -1.8975815 0.0000000 0.0000000 0.0000000 -1.8975815 7 N -1.8975815 0.0000000 0.0000000 0.0000000 -2.8253419 0.0000000 0.0000000 0.0000000 -1.8975815 8 N -1.8975815 0.0000000 0.0000000 0.0000000 -1.8975815 0.0000000 0.0000000 0.0000000 -2.8253419 9 N -1.8975815 0.0000000 0.0000000 0.0000000 -1.8975815 0.0000000 0.0000000 0.0000000 -2.8253419 10 N -1.8975815 0.0000000 0.0000000 0.0000000 -2.8253419 0.0000000 0.0000000 0.0000000 -1.8975815 11 Ca 2.4352707 -0.0639286 -0.0639286 -0.0639286 2.4352707 -0.0639286 -0.0639286 -0.0639286 2.4352707 12 Ca 2.4352707 0.0639286 -0.0639286 0.0639286 2.4352707 0.0639286 -0.0639286 0.0639286 2.4352707 13 Ca 2.4352707 -0.0639286 0.0639286 -0.0639286 2.4352707 0.0639286 0.0639286 0.0639286 2.4352707 14 Ca 2.4352707 0.0639286 0.0639286 0.0639286 2.4352707 -0.0639286 0.0639286 -0.0639286 2.4352707 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000112 (xxx) 0.00000112 (xxx) 0.00000112 (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 ... [ 10 10 10 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.74, Number of G-points: 321, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/47) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 47 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 4.169 ( 0.000 0.000 0.000) 0.000 4.169 ( 0.000 0.000 0.000) 0.000 4.287 ( 0.000 0.000 0.000) 0.000 5.731 ( 0.000 0.000 0.000) 0.000 5.731 ( 0.000 0.000 0.000) 0.000 5.731 ( 0.000 0.000 0.000) 0.000 6.150 ( 0.000 0.000 0.000) 0.000 6.150 ( 0.000 0.000 0.000) 0.000 6.150 ( 0.000 0.000 0.000) 0.000 6.495 ( 0.000 0.000 0.000) 0.000 6.495 ( 0.000 0.000 0.000) 0.000 6.495 ( 0.000 0.000 0.000) 0.000 7.229 ( 0.000 0.000 0.000) 0.000 7.229 ( 0.000 0.000 0.000) 0.000 7.229 ( 0.000 0.000 0.000) 0.000 8.097 ( 0.000 0.000 0.000) 0.000 8.097 ( 0.000 0.000 0.000) 0.000 8.097 ( 0.000 0.000 0.000) 0.000 8.468 ( 0.000 0.000 0.000) 0.000 8.468 ( 0.000 0.000 0.000) 0.000 8.468 ( 0.000 0.000 0.000) 0.000 10.903 ( 0.000 0.000 0.000) 0.000 10.903 ( 0.000 0.000 0.000) 0.000 10.903 ( 0.000 0.000 0.000) 0.000 11.764 ( 0.000 0.000 0.000) 0.000 11.764 ( 0.000 0.000 0.000) 0.000 11.764 ( 0.000 0.000 0.000) 0.000 17.004 ( 0.000 0.000 0.000) 0.000 17.004 ( 0.000 0.000 0.000) 0.000 17.004 ( 0.000 0.000 0.000) 0.000 17.233 ( 0.000 0.000 0.000) 0.000 17.233 ( 0.000 0.000 0.000) 0.000 17.233 ( 0.000 0.000 0.000) 0.000 31.800 ( 0.000 0.000 0.000) 0.000 31.800 ( 0.000 0.000 0.000) 0.000 32.209 ( 0.000 0.000 0.000) 0.000 52.207 ( 0.000 0.000 0.000) 0.000 52.207 ( 0.000 0.000 0.000) 0.000 52.207 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/47) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.843 ( 0.000 29.050 29.050) 41.083 1.161 ( 0.000 39.943 39.943) 56.488 1.470 ( 0.000 50.917 50.917) 72.007 4.141 ( -0.000 -2.211 -2.211) 3.127 4.234 ( 0.000 4.413 4.413) 6.241 4.340 ( 0.000 3.808 3.808) 5.385 5.710 ( -0.000 -1.480 -1.480) 2.093 5.747 ( 0.000 0.596 0.596) 0.842 5.998 ( -0.000 -8.305 -8.305) 11.744 6.023 ( -0.000 -6.284 -6.284) 8.887 6.126 ( 0.000 6.957 6.957) 9.839 6.263 ( 0.000 7.621 7.621) 10.778 6.493 ( 0.000 0.044 0.044) 0.062 6.614 ( 0.000 6.084 6.084) 8.603 6.621 ( 0.000 6.758 6.758) 9.557 7.221 ( -0.000 -0.554 -0.554) 0.783 7.293 ( 0.000 4.375 4.375) 6.188 8.078 ( -0.000 -1.456 -1.456) 2.060 8.079 ( -0.000 -1.202 -1.202) 1.700 8.094 ( -0.000 -0.362 -0.362) 0.511 8.306 ( -0.000 -2.227 -2.227) 3.149 8.452 ( -0.000 -1.061 -1.061) 1.500 8.482 ( 0.000 1.014 1.014) 1.434 10.158 ( -0.000 -3.330 -3.330) 4.709 10.779 ( -0.000 -8.418 -8.418) 11.905 10.832 ( -0.000 -4.724 -4.724) 6.681 10.841 ( -0.000 -4.212 -4.212) 5.957 11.747 ( -0.000 -1.288 -1.288) 1.822 11.749 ( -0.000 -0.998 -0.998) 1.411 13.589 ( -0.000 -3.982 -3.982) 5.631 16.998 ( -0.000 -0.471 -0.471) 0.667 17.006 ( 0.000 0.155 0.155) 0.219 17.216 ( -0.000 -1.088 -1.088) 1.538 17.241 ( 0.000 0.586 0.586) 0.829 17.248 ( 0.000 1.002 1.002) 1.418 17.400 ( 0.000 0.518 0.518) 0.732 31.789 ( -0.000 -0.797 -0.797) 1.128 31.800 ( -0.000 -0.032 -0.032) 0.046 32.190 ( -0.000 -1.308 -1.308) 1.850 52.210 ( 0.000 0.236 0.236) 0.334 52.231 ( 0.000 1.698 1.698) 2.402 53.161 ( 0.000 1.665 1.665) 2.354 ======================= Grid point 2 (3/47) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.634 ( 0.000 26.266 26.266) 37.145 2.246 ( 0.000 35.924 35.924) 50.805 2.873 ( 0.000 47.398 47.398) 67.031 4.037 ( -0.000 -5.103 -5.103) 7.217 4.399 ( 0.000 6.700 6.700) 9.475 4.493 ( 0.000 6.586 6.586) 9.313 5.647 ( -0.000 -2.898 -2.898) 4.098 5.663 ( -0.000 -7.504 -7.504) 10.613 5.750 ( -0.000 -8.437 -8.437) 11.932 5.951 ( 0.000 2.497 2.497) 3.531 6.385 ( 0.000 10.388 10.388) 14.691 6.513 ( 0.000 1.673 1.673) 2.366 6.550 ( 0.000 11.843 11.843) 16.748 6.773 ( 0.000 4.534 4.534) 6.411 6.812 ( 0.000 6.039 6.039) 8.541 7.198 ( -0.000 -1.039 -1.039) 1.469 7.463 ( 0.000 7.269 7.269) 10.279 8.008 ( -0.000 -3.525 -3.525) 4.985 8.038 ( -0.000 -1.461 -1.461) 2.066 8.067 ( -0.000 -1.694 -1.694) 2.396 8.232 ( -0.000 -2.516 -2.516) 3.558 8.416 ( -0.000 -1.321 -1.321) 1.869 8.527 ( 0.000 2.242 2.242) 3.170 10.010 ( -0.000 -7.156 -7.156) 10.120 10.448 ( -0.000 -14.419 -14.419) 20.391 10.663 ( -0.000 -6.526 -6.526) 9.230 10.678 ( -0.000 -6.937 -6.937) 9.810 11.688 ( -0.000 -2.797 -2.797) 3.956 11.712 ( -0.000 -1.524 -1.524) 2.156 13.429 ( -0.000 -7.032 -7.032) 9.945 16.975 ( -0.000 -1.121 -1.121) 1.585 17.012 ( 0.000 0.231 0.231) 0.326 17.178 ( -0.000 -1.430 -1.430) 2.022 17.263 ( 0.000 0.918 0.918) 1.298 17.280 ( 0.000 1.026 1.026) 1.451 17.426 ( 0.000 1.318 1.318) 1.863 31.758 ( -0.000 -1.302 -1.302) 1.842 31.801 ( 0.000 0.166 0.166) 0.235 32.137 ( -0.000 -2.355 -2.355) 3.331 52.219 ( 0.000 0.371 0.371) 0.525 52.297 ( 0.000 2.750 2.750) 3.889 53.225 ( 0.000 2.699 2.699) 3.818 ======================= Grid point 3 (4/47) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.320 ( 0.000 21.722 21.722) 30.720 3.180 ( 0.000 29.406 29.406) 41.586 3.855 ( -0.000 -7.564 -7.564) 10.697 4.143 ( 0.000 41.559 41.559) 58.774 4.576 ( 0.000 4.912 4.912) 6.947 4.695 ( 0.000 7.282 7.282) 10.299 5.400 ( -0.000 -10.139 -10.139) 14.338 5.545 ( -0.000 -4.230 -4.230) 5.982 5.556 ( -0.000 -4.628 -4.628) 6.545 6.094 ( 0.000 6.827 6.827) 9.655 6.599 ( 0.000 4.301 4.301) 6.083 6.633 ( 0.000 5.072 5.072) 7.173 6.856 ( 0.000 1.217 1.217) 1.720 6.899 ( 0.000 12.225 12.225) 17.289 6.932 ( 0.000 1.790 1.790) 2.531 7.162 ( -0.000 -1.452 -1.452) 2.053 7.680 ( 0.000 7.255 7.255) 10.260 7.892 ( -0.000 -3.948 -3.948) 5.584 8.009 ( -0.000 -0.465 -0.465) 0.657 8.010 ( -0.000 -1.581 -1.581) 2.235 8.184 ( -0.000 -0.653 -0.653) 0.923 8.377 ( -0.000 -1.524 -1.524) 2.156 8.617 ( 0.000 4.248 4.248) 6.008 9.756 ( -0.000 -10.364 -10.364) 14.657 9.990 ( -0.000 -17.227 -17.227) 24.362 10.471 ( -0.000 -7.135 -7.135) 10.090 10.497 ( -0.000 -4.695 -4.695) 6.640 11.597 ( -0.000 -3.402 -3.402) 4.811 11.669 ( -0.000 -1.411 -1.411) 1.996 13.209 ( -0.000 -7.968 -7.968) 11.269 16.935 ( -0.000 -1.625 -1.625) 2.298 17.019 ( 0.000 0.207 0.207) 0.293 17.143 ( -0.000 -0.961 -0.961) 1.360 17.290 ( 0.000 0.883 0.883) 1.249 17.301 ( 0.000 0.476 0.476) 0.674 17.471 ( 0.000 1.738 1.738) 2.459 31.719 ( -0.000 -1.318 -1.318) 1.863 31.812 ( 0.000 0.710 0.710) 1.004 32.061 ( -0.000 -2.924 -2.924) 4.136 52.230 ( 0.000 0.357 0.357) 0.505 52.378 ( 0.000 2.752 2.752) 3.892 53.305 ( 0.000 2.707 2.707) 3.829 ======================= Grid point 4 (5/47) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.858 ( 0.000 15.960 15.960) 22.571 3.616 ( -0.000 -9.035 -9.035) 12.778 3.893 ( 0.000 20.138 20.138) 28.479 4.653 ( 0.000 0.772 0.772) 1.092 4.889 ( 0.000 5.971 5.971) 8.444 5.107 ( -0.000 -10.089 -10.089) 14.267 5.211 ( 0.000 32.977 32.977) 46.637 5.417 ( -0.000 -4.424 -4.424) 6.257 5.501 ( 0.000 0.303 0.303) 0.429 6.319 ( 0.000 8.567 8.567) 12.115 6.582 ( -0.000 -9.159 -9.159) 12.953 6.737 ( 0.000 4.766 4.766) 6.740 6.853 ( -0.000 -0.962 -0.962) 1.361 6.893 ( -0.000 -4.325 -4.325) 6.117 7.116 ( -0.000 -1.705 -1.705) 2.411 7.207 ( 0.000 8.489 8.489) 12.005 7.815 ( 0.000 1.704 1.704) 2.410 7.820 ( -0.000 -1.055 -1.055) 1.491 8.010 ( 0.000 0.399 0.399) 0.564 8.043 ( 0.000 4.389 4.389) 6.207 8.199 ( 0.000 1.545 1.545) 2.185 8.317 ( -0.000 -2.890 -2.890) 4.088 8.784 ( 0.000 7.750 7.750) 10.960 9.464 ( -0.000 -9.026 -9.026) 12.764 9.502 ( -0.000 -16.444 -16.444) 23.255 10.299 ( -0.000 -4.543 -4.543) 6.424 10.405 ( -0.000 -1.865 -1.865) 2.638 11.511 ( -0.000 -2.352 -2.352) 3.326 11.636 ( -0.000 -0.815 -0.815) 1.153 13.008 ( -0.000 -5.564 -5.564) 7.869 16.892 ( -0.000 -1.219 -1.219) 1.724 17.023 ( 0.000 0.117 0.117) 0.166 17.124 ( -0.000 -0.399 -0.399) 0.564 17.309 ( 0.000 0.150 0.150) 0.212 17.311 ( 0.000 0.530 0.530) 0.749 17.515 ( 0.000 1.161 1.161) 1.642 31.688 ( -0.000 -0.822 -0.822) 1.162 31.844 ( 0.000 1.514 1.514) 2.141 31.977 ( -0.000 -2.895 -2.895) 4.095 52.238 ( 0.000 0.213 0.213) 0.302 52.443 ( 0.000 1.702 1.702) 2.407 53.369 ( 0.000 1.677 1.677) 2.372 ======================= Grid point 5 (6/47) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.164 ( 0.000 0.000 0.000) 0.000 3.408 ( -0.000 -0.000 -0.000) 0.000 4.228 ( 0.000 0.000 0.000) 0.000 4.656 ( 0.000 0.000 0.000) 0.000 4.916 ( -0.000 -0.000 -0.000) 0.000 4.990 ( 0.000 0.000 0.000) 0.000 5.338 ( 0.000 0.000 0.000) 0.000 5.517 ( 0.000 0.000 0.000) 0.000 5.868 ( 0.000 0.000 0.000) 0.000 6.259 ( 0.000 0.000 0.000) 0.000 6.496 ( 0.000 0.000 0.000) 0.000 6.774 ( 0.000 0.000 0.000) 0.000 6.818 ( 0.000 0.000 0.000) 0.000 6.833 ( 0.000 0.000 0.000) 0.000 7.084 ( 0.000 0.000 0.000) 0.000 7.335 ( 0.000 0.000 0.000) 0.000 7.809 ( 0.000 0.000 0.000) 0.000 7.829 ( 0.000 0.000 0.000) 0.000 8.018 ( 0.000 0.000 0.000) 0.000 8.166 ( 0.000 0.000 0.000) 0.000 8.230 ( 0.000 0.000 0.000) 0.000 8.233 ( 0.000 0.000 0.000) 0.000 9.032 ( -0.000 -0.000 -0.000) 0.000 9.124 ( 0.000 0.000 0.000) 0.000 9.319 ( 0.000 0.000 0.000) 0.000 10.232 ( 0.000 0.000 0.000) 0.000 10.380 ( 0.000 0.000 0.000) 0.000 11.476 ( 0.000 0.000 0.000) 0.000 11.625 ( 0.000 0.000 0.000) 0.000 12.924 ( 0.000 0.000 0.000) 0.000 16.874 ( 0.000 0.000 0.000) 0.000 17.025 ( 0.000 0.000 0.000) 0.000 17.119 ( 0.000 0.000 0.000) 0.000 17.311 ( 0.000 0.000 0.000) 0.000 17.318 ( 0.000 0.000 0.000) 0.000 17.532 ( 0.000 0.000 0.000) 0.000 31.676 ( 0.000 0.000 0.000) 0.000 31.892 ( 0.000 0.000 0.000) 0.000 31.909 ( 0.000 0.000 0.000) 0.000 52.241 ( 0.000 0.000 0.000) 0.000 52.468 ( 0.000 0.000 0.000) 0.000 53.394 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 12 (7/47) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.633 ( 27.116 27.116 26.852) 46.815 1.734 ( 30.325 30.325 26.265) 50.290 2.555 ( 14.384 14.384 71.240) 74.088 4.096 ( 4.243 4.243 -9.577) 11.302 4.295 ( 1.333 1.333 4.338) 4.730 4.479 ( -0.338 -0.338 14.880) 14.888 5.657 ( -1.405 -1.405 -11.858) 12.024 5.713 ( 2.401 2.401 -6.720) 7.529 5.785 ( -6.702 -6.702 -1.843) 9.656 6.015 ( 5.723 5.723 -7.900) 11.310 6.316 ( 2.312 2.312 16.272) 16.597 6.348 ( -4.960 -4.960 13.413) 15.137 6.594 ( 7.010 7.010 3.768) 10.605 6.705 ( 1.692 1.692 7.696) 8.059 6.775 ( 4.741 4.741 6.036) 9.021 7.274 ( 4.152 4.152 -1.308) 6.016 7.338 ( 5.683 5.683 0.937) 8.092 8.036 ( -1.521 -1.521 -2.750) 3.492 8.040 ( -1.688 -1.688 -2.207) 3.250 8.089 ( -0.059 -0.059 -0.728) 0.733 8.241 ( -0.791 -0.791 -5.191) 5.310 8.457 ( -1.630 -1.630 1.315) 2.654 8.489 ( -0.627 -0.627 2.685) 2.828 10.062 ( -8.392 -8.392 -1.939) 12.026 10.592 ( -6.448 -6.448 -13.418) 16.223 10.667 ( -3.608 -3.608 -11.616) 12.687 10.723 ( -3.840 -3.840 -7.380) 9.163 11.719 ( -0.490 -0.490 -2.541) 2.634 11.727 ( -0.408 -0.408 -1.445) 1.556 13.476 ( -3.349 -3.349 -8.294) 9.550 16.993 ( -0.886 -0.886 0.003) 1.253 16.996 ( -0.767 -0.767 -0.098) 1.089 17.183 ( -1.736 -1.736 -1.454) 2.853 17.265 ( 1.411 1.411 0.732) 2.125 17.277 ( 1.460 1.460 1.572) 2.595 17.413 ( 1.206 1.206 0.163) 1.713 31.780 ( -1.065 -1.065 -0.163) 1.515 31.788 ( -0.715 -0.715 -0.030) 1.011 32.154 ( -1.325 -1.325 -2.355) 3.010 52.235 ( -0.456 -0.456 2.206) 2.298 52.256 ( -0.082 -0.082 3.135) 3.137 53.207 ( 3.950 3.950 0.667) 5.626 ======================= Grid point 13 (8/47) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.251 ( 29.802 16.915 23.312) 41.446 2.676 ( 7.521 44.268 20.327) 49.289 3.760 ( 5.948 18.151 63.528) 66.338 3.975 ( 7.909 0.858 -11.805) 14.236 4.414 ( -0.737 9.102 1.083) 9.196 4.711 ( -0.637 -3.101 19.971) 20.220 5.394 ( -7.813 -4.305 -15.451) 17.841 5.581 ( 5.720 0.923 -13.342) 14.546 5.721 ( -0.537 -5.702 0.451) 5.745 6.040 ( 6.572 5.904 1.407) 8.946 6.486 ( -5.229 2.309 8.151) 9.956 6.606 ( 0.228 1.884 16.877) 16.983 6.784 ( 3.307 5.131 10.087) 11.791 6.821 ( -0.321 2.499 2.695) 3.690 6.918 ( 2.717 3.477 5.730) 7.233 7.258 ( 10.110 -0.960 -1.881) 10.328 7.508 ( -0.197 14.410 -0.018) 14.411 7.952 ( 0.257 -3.477 -3.725) 5.102 7.990 ( -2.290 -0.618 -1.902) 3.040 8.062 ( 1.726 -1.269 -1.662) 2.711 8.165 ( -0.739 1.072 -4.974) 5.142 8.436 ( -0.094 -4.817 3.007) 5.680 8.552 ( -2.134 2.179 4.196) 5.187 9.858 ( -8.515 -12.368 -5.977) 16.162 10.220 ( -0.636 -14.177 -16.426) 21.708 10.460 ( -8.233 -1.045 -12.447) 14.960 10.544 ( -3.346 -5.747 -7.337) 9.902 11.663 ( 1.601 -1.035 -3.590) 4.065 11.699 ( 1.642 -1.298 -0.699) 2.207 13.272 ( -3.773 -5.365 -10.957) 12.770 16.962 ( -0.209 -2.278 -0.598) 2.364 16.994 ( -2.514 -0.051 0.065) 2.516 17.136 ( -2.609 -1.697 -1.402) 3.414 17.298 ( 2.406 1.634 0.640) 2.978 17.319 ( 2.950 0.965 1.372) 3.394 17.443 ( 0.489 2.274 0.630) 2.410 31.749 ( 0.052 -2.493 -0.072) 2.494 31.790 ( -1.883 0.367 0.461) 1.973 32.089 ( -1.384 -2.384 -2.962) 4.046 52.247 ( 0.599 -2.011 2.488) 3.254 52.322 ( -2.606 1.711 3.699) 4.838 53.283 ( 4.585 5.098 0.656) 6.887 ======================= Grid point 14 (9/47) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.774 ( 20.848 15.319 17.141) 31.035 3.495 ( 3.285 36.519 12.701) 38.804 3.785 ( 10.450 -2.383 -11.976) 16.072 4.544 ( 0.215 11.053 -3.532) 11.606 4.848 ( 0.595 15.095 47.311) 49.665 4.936 ( 2.220 -3.223 22.485) 22.823 5.139 ( -7.609 -2.216 -12.604) 14.888 5.398 ( 5.461 3.356 -15.452) 16.728 5.642 ( 0.155 -9.756 5.104) 11.012 6.196 ( 1.637 8.481 4.787) 9.875 6.631 ( -2.938 1.095 5.910) 6.690 6.730 ( 1.125 -4.419 3.150) 5.543 6.840 ( -1.379 -0.999 -0.634) 1.817 6.947 ( 1.787 1.922 0.335) 2.646 7.083 ( -5.379 1.240 15.109) 16.086 7.213 ( 9.956 -1.398 -1.884) 10.229 7.700 ( 0.266 14.496 -3.310) 14.871 7.862 ( 2.307 -1.933 -2.388) 3.842 7.984 ( -0.456 2.530 -0.380) 2.599 8.021 ( 2.120 -0.397 -1.679) 2.733 8.138 ( -0.431 4.287 -4.415) 6.169 8.414 ( -0.436 -7.712 6.609) 10.166 8.675 ( -2.084 5.094 6.373) 8.420 9.559 ( -7.583 -12.839 -9.741) 17.811 9.767 ( 2.763 -15.752 -15.690) 22.404 10.291 ( -8.094 0.621 -10.849) 13.550 10.384 ( -4.938 -4.847 -3.543) 7.774 11.597 ( 4.629 -0.599 -3.505) 5.837 11.676 ( 3.886 -2.081 0.966) 4.512 13.038 ( -4.913 -4.417 -10.972) 12.807 16.917 ( -0.113 -2.312 -0.780) 2.442 16.995 ( -3.144 -0.075 0.131) 3.147 17.101 ( -3.503 -0.933 -0.790) 3.711 17.326 ( 3.168 1.378 0.285) 3.466 17.341 ( 3.966 0.204 0.755) 4.042 17.488 ( -0.017 2.423 0.649) 2.508 31.714 ( 0.253 -2.460 0.322) 2.494 31.812 ( -1.886 1.031 1.252) 2.488 32.007 ( -1.509 -2.924 -3.027) 4.471 52.253 ( 0.248 -2.020 2.296) 3.068 52.395 ( -3.385 1.237 3.230) 4.840 53.360 ( 4.813 4.668 0.003) 6.704 ======================= Grid point 15 (10/47) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.152 ( 13.400 10.707 8.377) 19.089 3.570 ( 14.368 -3.034 -10.115) 17.831 4.047 ( 1.175 23.811 0.641) 23.849 4.580 ( -0.601 5.572 -7.772) 9.582 4.933 ( 0.134 2.465 -9.404) 9.722 5.092 ( 4.955 -5.424 12.234) 14.271 5.250 ( 0.455 6.242 -13.947) 15.287 5.599 ( -3.567 -8.813 10.588) 14.230 5.742 ( 0.228 8.587 37.752) 38.717 6.364 ( -7.392 4.792 0.586) 8.828 6.453 ( -2.928 -20.592 -2.438) 20.942 6.801 ( 1.661 3.592 1.910) 4.394 6.804 ( 0.670 -0.713 -0.199) 0.998 6.894 ( 5.086 -2.263 -4.090) 6.908 7.168 ( 10.251 -0.859 -1.452) 10.389 7.274 ( -10.742 -2.683 10.353) 15.159 7.796 ( 3.310 9.277 -6.611) 11.863 7.831 ( 3.289 0.489 -1.181) 3.529 8.010 ( 0.411 1.285 -1.190) 1.799 8.054 ( -0.259 8.235 -1.860) 8.447 8.133 ( -0.741 5.151 -7.028) 8.745 8.409 ( -0.054 -11.635 11.898) 16.642 8.894 ( -2.179 9.596 9.881) 13.944 9.229 ( -5.280 -11.987 -12.393) 18.032 9.410 ( 3.857 -8.774 -5.597) 11.099 10.183 ( -5.952 3.214 -7.414) 10.037 10.311 ( -7.745 -2.203 -0.076) 8.053 11.556 ( 7.027 0.902 -2.449) 7.496 11.667 ( 5.764 -2.804 2.588) 6.913 12.873 ( -6.211 0.484 -7.121) 9.461 16.884 ( -0.054 -1.382 0.046) 1.384 16.995 ( -3.454 -0.109 0.135) 3.458 17.086 ( -3.988 -0.281 -0.222) 4.004 17.342 ( 3.932 0.597 -0.103) 3.979 17.350 ( 3.918 0.118 0.242) 3.928 17.520 ( -0.078 1.497 -0.253) 1.520 31.692 ( 0.351 -1.884 1.059) 2.190 31.856 ( -1.702 1.858 2.059) 3.254 31.926 ( -1.730 -2.813 -2.515) 4.151 52.255 ( -0.041 -1.989 2.083) 2.881 52.441 ( -3.754 -0.163 1.877) 4.200 53.408 ( 4.908 3.241 -1.453) 6.058 ======================= Grid point 23 (11/47) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.962 ( 21.740 21.740 15.345) 34.362 3.096 ( 24.333 24.333 12.892) 36.748 3.902 ( 9.641 9.641 -15.627) 20.738 4.441 ( 3.574 3.574 2.995) 5.876 4.744 ( 6.435 6.435 54.983) 55.731 5.006 ( -1.665 -1.665 24.601) 24.713 5.066 ( -5.448 -5.448 -16.190) 17.930 5.430 ( 4.798 4.798 -17.336) 18.616 5.709 ( -4.120 -4.120 2.290) 6.260 6.152 ( 5.510 5.510 1.519) 7.938 6.586 ( 1.518 1.518 8.837) 9.094 6.778 ( -2.610 -2.610 1.870) 4.138 6.877 ( -2.546 -2.546 13.123) 13.608 6.886 ( 0.606 0.606 1.640) 1.850 7.047 ( -1.961 -1.961 9.580) 9.973 7.373 ( 6.967 6.967 -2.571) 10.183 7.513 ( 8.300 8.300 -3.685) 12.303 7.921 ( -0.492 -0.492 -2.347) 2.448 7.939 ( 1.798 1.798 -2.128) 3.315 8.055 ( 0.654 0.654 -1.989) 2.194 8.095 ( 1.947 1.947 -5.925) 6.533 8.479 ( -2.655 -2.655 6.384) 7.406 8.609 ( -0.610 -0.610 6.798) 6.852 9.599 ( -11.498 -11.498 -9.666) 18.916 9.959 ( -8.505 -8.505 -12.672) 17.471 10.158 ( -3.600 -3.600 -14.715) 15.571 10.391 ( -4.952 -4.952 -5.127) 8.679 11.624 ( 1.556 1.556 -4.398) 4.918 11.745 ( 2.665 2.665 2.383) 4.459 13.027 ( -5.428 -5.428 -13.436) 15.475 16.946 ( -1.610 -1.610 -0.854) 2.432 16.959 ( -1.770 -1.770 0.594) 2.573 17.078 ( -2.650 -2.650 -1.039) 3.889 17.341 ( 2.776 2.776 0.223) 3.932 17.380 ( 2.400 2.400 1.151) 3.583 17.461 ( 1.523 1.523 0.138) 2.159 31.752 ( -1.556 -1.556 1.285) 2.548 31.772 ( -0.801 -0.801 0.731) 1.348 32.017 ( -2.494 -2.494 -3.093) 4.691 52.286 ( -1.551 -1.551 3.089) 3.789 52.343 ( -1.563 -1.563 3.923) 4.503 53.363 ( 6.304 6.304 -0.775) 8.948 ======================= Grid point 24 (12/47) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.289 ( 24.630 8.996 5.812) 26.857 3.647 ( 6.930 28.505 0.109) 29.336 3.831 ( 18.414 10.908 -11.391) 24.245 4.528 ( 4.619 5.687 -2.681) 7.802 4.824 ( -6.193 2.582 -11.039) 12.918 5.165 ( 3.780 2.633 -9.518) 10.574 5.265 ( 1.067 -2.364 11.595) 11.882 5.631 ( 0.975 -3.014 30.595) 30.759 5.706 ( -3.721 -1.459 22.764) 23.112 6.203 ( -5.797 1.473 -2.393) 6.442 6.683 ( 0.507 -10.621 4.166) 11.420 6.768 ( 1.911 4.528 2.510) 5.519 6.840 ( 0.677 -3.923 -0.279) 3.991 6.970 ( -2.570 -4.398 2.735) 5.782 7.130 ( -14.085 -4.969 10.371) 18.183 7.375 ( 15.589 -0.014 -1.577) 15.668 7.642 ( 2.000 15.952 -5.952) 17.144 7.883 ( 4.666 0.583 -2.195) 5.189 7.971 ( 0.957 5.752 -2.749) 6.446 8.013 ( 2.104 0.540 -4.580) 5.069 8.054 ( -0.050 3.944 -5.859) 7.063 8.551 ( 1.212 -6.774 12.134) 13.949 8.741 ( -3.975 4.808 8.570) 10.601 9.291 ( -8.315 -10.536 -10.757) 17.200 9.628 ( 1.997 -13.107 -8.949) 15.996 9.982 ( -10.922 4.133 -11.498) 16.388 10.275 ( -4.925 -4.192 -1.530) 6.646 11.591 ( 3.451 2.828 -4.534) 6.361 11.831 ( 9.442 0.372 6.047) 11.219 12.770 ( -8.040 -2.456 -13.218) 15.665 16.906 ( -0.681 -2.071 -0.345) 2.207 16.954 ( -2.873 -0.971 0.922) 3.170 17.038 ( -3.872 -1.562 -0.383) 4.193 17.379 ( 3.710 2.220 -0.015) 4.324 17.409 ( 4.139 0.587 0.011) 4.180 17.490 ( 0.111 2.433 -0.441) 2.475 31.736 ( 0.589 -3.104 1.919) 3.696 31.800 ( -2.794 1.363 1.869) 3.627 31.935 ( -2.695 -3.008 -2.767) 4.896 52.293 ( -0.481 -3.339 3.292) 4.714 52.382 ( -4.569 -0.728 3.132) 5.587 53.429 ( 6.852 5.855 -2.381) 9.322 ======================= Grid point 25 (13/47) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.398 ( 17.691 4.075 -4.075) 18.606 3.742 ( 24.540 9.235 -9.235) 27.799 3.960 ( 4.103 16.513 -16.513) 23.711 4.499 ( 2.945 1.939 -1.939) 4.024 4.847 ( 3.869 9.595 -9.595) 14.110 5.016 ( -2.548 12.423 -12.423) 17.753 5.378 ( 6.955 -11.956 11.956) 18.284 5.655 ( -7.696 -9.422 9.422) 15.388 6.162 ( -13.355 3.141 -3.141) 14.074 6.204 ( 0.492 -19.304 19.304) 27.305 6.469 ( -5.474 -16.366 16.366) 23.784 6.842 ( 3.263 1.524 -1.524) 3.910 6.872 ( 3.756 -1.997 1.997) 4.700 6.895 ( 1.947 2.393 -2.393) 3.905 7.174 ( -19.062 -7.305 7.305) 21.681 7.360 ( 16.106 -0.230 0.230) 16.110 7.728 ( 5.425 11.457 -11.457) 17.086 7.871 ( 4.932 2.386 -2.386) 5.976 7.964 ( -1.972 5.981 -5.981) 8.685 8.019 ( 0.514 4.621 -4.621) 6.555 8.026 ( 0.740 2.788 -2.788) 4.011 8.594 ( 2.130 -11.376 11.376) 16.228 8.992 ( -6.831 0.050 -0.050) 6.831 8.993 ( -4.285 -1.330 1.330) 4.680 9.447 ( 5.034 -2.205 2.205) 5.921 9.931 ( -11.976 7.773 -7.773) 16.256 10.234 ( -5.175 -1.835 1.835) 5.789 11.579 ( 4.223 4.017 -4.017) 7.079 11.888 ( 14.118 -5.035 5.035) 15.812 12.644 ( -10.989 6.813 -6.813) 14.615 16.887 ( -0.608 -0.853 0.853) 1.351 16.954 ( -2.841 -1.113 1.113) 3.248 17.024 ( -4.462 -0.409 0.409) 4.500 17.400 ( 4.450 0.868 -0.868) 4.616 17.407 ( 4.068 0.449 -0.449) 4.117 17.506 ( -0.116 1.576 -1.576) 2.232 31.727 ( 0.790 -2.628 2.628) 3.800 31.855 ( -2.063 0.139 -0.139) 2.073 31.861 ( -3.624 -0.746 0.746) 3.774 52.292 ( -0.484 -3.426 3.426) 4.869 52.400 ( -5.269 -1.823 1.823) 5.866 53.455 ( 7.017 4.262 -4.262) 9.250 ======================= Grid point 35 (14/47) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.539 ( 12.514 12.514 -6.776) 18.951 3.783 ( 17.349 17.349 -5.840) 25.220 3.891 ( 16.002 16.002 -17.477) 28.593 4.627 ( 9.116 9.116 -1.199) 12.947 4.673 ( 2.997 2.997 -1.520) 4.502 4.925 ( 1.327 1.327 -21.512) 21.594 5.550 ( -1.612 -1.612 20.091) 20.220 5.672 ( -7.082 -7.082 6.501) 11.940 5.996 ( -8.061 -8.061 -7.875) 13.855 6.296 ( -1.825 -1.825 38.497) 38.584 6.706 ( -11.867 -11.867 -0.023) 16.783 6.798 ( -5.735 -5.735 6.755) 10.555 6.854 ( 3.408 3.408 -0.686) 4.868 6.954 ( -5.837 -5.837 5.802) 10.089 7.041 ( -7.189 -7.189 1.831) 10.331 7.590 ( 10.957 10.957 0.851) 15.519 7.599 ( 8.677 8.677 -7.167) 14.211 7.847 ( 2.539 2.539 -15.693) 16.098 7.916 ( 3.338 3.338 -2.251) 5.230 7.993 ( 2.547 2.547 -1.732) 3.996 8.015 ( 1.605 1.605 -3.185) 3.912 8.775 ( -1.084 -1.084 14.382) 14.464 8.798 ( -1.197 -1.197 7.825) 8.006 9.035 ( -9.055 -9.055 -8.016) 15.108 9.568 ( -0.405 -0.405 -1.037) 1.184 9.716 ( -2.142 -2.142 -10.057) 10.503 10.211 ( -3.479 -3.479 1.081) 5.038 11.579 ( 4.242 4.242 -4.680) 7.609 12.083 ( 7.507 7.507 10.726) 15.091 12.461 ( -5.608 -5.608 -14.737) 16.735 16.887 ( -1.221 -1.221 0.169) 1.735 16.950 ( -1.471 -1.471 2.432) 3.200 16.987 ( -2.727 -2.727 0.059) 3.856 17.425 ( 2.925 2.925 -0.351) 4.151 17.445 ( 2.083 2.083 -1.518) 3.315 17.483 ( 1.021 1.021 -1.340) 1.970 31.780 ( -1.532 -1.532 3.705) 4.291 31.794 ( -0.295 -0.295 1.948) 1.992 31.857 ( -3.066 -3.066 -2.278) 4.898 52.326 ( -2.397 -2.397 4.063) 5.292 52.361 ( -3.561 -3.561 2.343) 5.554 53.476 ( 6.409 6.409 -4.621) 10.173 ======================= Grid point 120 (15/47) ======================= q-point: ( 0.10 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.487 ( 25.562 25.562 25.562) 44.274 2.487 ( 25.562 25.562 25.562) 44.274 3.250 ( 33.556 33.556 33.556) 58.121 4.266 ( 1.894 1.894 1.894) 3.280 4.266 ( 1.894 1.894 1.894) 3.280 4.549 ( 5.438 5.438 5.438) 9.419 5.447 ( -10.369 -10.369 -10.369) 17.960 5.725 ( -1.188 -1.188 -1.188) 2.058 5.725 ( -1.188 -1.188 -1.188) 2.058 6.226 ( 2.967 2.967 2.967) 5.139 6.226 ( 2.967 2.967 2.967) 5.139 6.458 ( 7.137 7.137 7.137) 12.361 6.775 ( 3.879 3.879 3.879) 6.718 6.775 ( 3.879 3.879 3.879) 6.718 6.904 ( 4.075 4.075 4.075) 7.058 7.437 ( 4.145 4.145 4.145) 7.180 7.437 ( 4.145 4.145 4.145) 7.180 7.984 ( -1.838 -1.838 -1.838) 3.184 7.984 ( -1.838 -1.838 -1.838) 3.184 8.090 ( -0.109 -0.109 -0.109) 0.188 8.187 ( -2.409 -2.409 -2.409) 4.172 8.458 ( 0.079 0.079 0.079) 0.137 8.458 ( 0.079 0.079 0.079) 0.137 9.827 ( -8.312 -8.312 -8.312) 14.397 10.341 ( -11.137 -11.137 -11.137) 19.290 10.527 ( -7.298 -7.298 -7.298) 12.640 10.527 ( -7.298 -7.298 -7.298) 12.640 11.713 ( -0.265 -0.265 -0.265) 0.458 11.713 ( -0.265 -0.265 -0.265) 0.458 13.322 ( -7.230 -7.230 -7.230) 12.522 16.968 ( -0.978 -0.978 -0.978) 1.693 16.968 ( -0.978 -0.978 -0.978) 1.693 17.125 ( -2.226 -2.226 -2.226) 3.855 17.323 ( 2.006 2.006 2.006) 3.474 17.323 ( 2.006 2.006 2.006) 3.474 17.442 ( 0.967 0.967 0.967) 1.676 31.760 ( -0.717 -0.717 -0.717) 1.241 31.760 ( -0.717 -0.717 -0.717) 1.241 32.100 ( -2.405 -2.405 -2.405) 4.166 52.252 ( 0.659 0.659 0.659) 1.142 52.252 ( 0.659 0.659 0.659) 1.142 53.318 ( 3.753 3.753 3.753) 6.500 ======================= Grid point 121 (16/47) ======================= q-point: ( 0.20 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.967 ( 35.596 14.360 14.360) 40.981 3.307 ( 8.060 26.087 26.087) 37.763 4.114 ( 17.525 -3.512 -3.512) 18.215 4.282 ( 10.905 33.631 33.631) 48.796 4.501 ( -5.419 8.526 8.526) 13.220 4.746 ( 3.173 7.836 7.836) 11.526 5.156 ( -10.196 -9.466 -9.466) 16.828 5.623 ( 3.305 -5.052 -5.052) 7.873 5.662 ( 0.139 -3.824 -3.824) 5.409 6.217 ( 8.876 1.578 1.578) 9.152 6.467 ( -6.107 7.238 7.238) 11.919 6.656 ( -1.327 5.190 5.190) 7.459 6.833 ( -0.337 -0.282 -0.282) 0.522 6.862 ( -2.097 3.062 3.062) 4.812 6.995 ( 2.885 1.999 1.999) 4.040 7.428 ( 15.260 -1.300 -1.300) 15.370 7.659 ( -1.459 8.060 8.060) 11.492 7.929 ( 2.366 -1.632 -1.632) 3.305 7.972 ( -0.661 0.924 0.924) 1.464 8.075 ( 1.799 -0.953 -0.953) 2.248 8.148 ( -1.354 0.126 0.126) 1.366 8.401 ( 2.565 -2.467 -2.467) 4.330 8.543 ( -5.170 4.256 4.256) 7.935 9.573 ( -9.557 -9.688 -9.688) 16.705 9.977 ( -4.636 -13.943 -13.943) 20.255 10.294 ( -8.263 -7.024 -7.024) 12.921 10.352 ( -8.052 -6.023 -6.023) 11.721 11.701 ( 2.449 -0.334 -0.334) 2.494 11.717 ( 4.288 0.394 0.394) 4.324 13.086 ( -7.726 -8.930 -8.930) 14.805 16.930 ( -0.438 -1.451 -1.451) 2.098 16.951 ( -2.771 -0.461 -0.461) 2.847 17.066 ( -3.416 -1.776 -1.776) 4.240 17.369 ( 3.569 1.436 1.436) 4.107 17.380 ( 3.266 1.487 1.487) 3.885 17.474 ( 0.387 1.345 1.345) 1.941 31.725 ( 0.458 -1.185 -1.185) 1.737 31.765 ( -2.488 0.619 0.619) 2.638 32.022 ( -2.508 -3.025 -3.025) 4.959 52.247 ( 1.213 -0.183 -0.183) 1.241 52.305 ( -3.298 1.984 1.984) 4.330 53.418 ( 5.662 3.162 3.162) 7.215 ======================= Grid point 122 (17/47) ======================= q-point: ( 0.30 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.307 ( 26.093 9.250 9.250) 29.189 3.933 ( 2.362 17.516 17.516) 24.883 3.963 ( 23.740 -5.014 -5.014) 24.777 4.656 ( 0.613 -0.876 -0.876) 1.382 4.970 ( 4.448 7.912 7.912) 12.041 4.992 ( -7.253 0.710 0.710) 7.322 5.219 ( 0.980 29.457 29.457) 41.670 5.456 ( 2.672 -6.333 -6.333) 9.347 5.537 ( 1.226 -4.431 -4.431) 6.386 6.256 ( -4.585 0.260 0.260) 4.600 6.475 ( -6.074 -8.698 -8.698) 13.719 6.776 ( 0.264 4.998 4.998) 7.073 6.819 ( 1.685 0.528 0.528) 1.843 6.968 ( -14.483 3.593 3.593) 15.349 7.004 ( 3.794 -1.354 -1.354) 4.249 7.387 ( 16.711 -1.404 -1.404) 16.829 7.862 ( 1.716 5.476 5.476) 7.932 7.902 ( 4.951 -0.286 -0.286) 4.967 8.034 ( -0.214 3.448 3.448) 4.880 8.043 ( 2.378 -1.119 -1.119) 2.857 8.190 ( 0.124 2.223 2.223) 3.147 8.316 ( 0.854 -3.534 -3.534) 5.070 8.710 ( -5.866 7.706 7.706) 12.377 9.286 ( -8.159 -10.344 -10.344) 16.750 9.596 ( 2.163 -11.594 -11.594) 16.539 10.146 ( -12.302 -3.316 -3.316) 13.165 10.207 ( -6.307 -3.780 -3.780) 8.268 11.695 ( 4.340 -0.111 -0.111) 4.342 11.739 ( 10.623 1.024 1.024) 10.721 12.850 ( -9.977 -6.851 -6.851) 13.907 16.891 ( -0.106 -1.134 -1.134) 1.607 16.941 ( -3.591 -0.212 -0.212) 3.604 17.029 ( -4.472 -0.821 -0.821) 4.621 17.401 ( 4.178 0.818 0.818) 4.335 17.407 ( 4.541 0.484 0.484) 4.592 17.512 ( -0.107 1.131 1.131) 1.604 31.697 ( 0.675 -0.740 -0.740) 1.245 31.796 ( -2.807 1.581 1.581) 3.589 31.934 ( -2.652 -3.041 -3.041) 5.052 52.243 ( 0.320 -0.128 -0.128) 0.368 52.354 ( -4.643 1.312 1.312) 5.000 53.491 ( 6.574 1.866 1.866) 7.084 ======================= Grid point 123 (18/47) ======================= q-point: ( 0.40 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.454 ( 18.314 -0.000 -0.000) 18.314 3.877 ( 30.025 0.000 0.000) 30.025 4.238 ( 0.638 -0.000 -0.000) 0.638 4.549 ( -4.754 -0.000 -0.000) 4.754 5.071 ( 7.593 -0.000 -0.000) 7.593 5.131 ( 8.547 -0.000 -0.000) 8.547 5.314 ( -1.408 0.000 0.000) 1.408 5.455 ( -3.628 -0.000 -0.000) 3.628 5.820 ( -3.005 -0.000 -0.000) 3.005 6.163 ( -5.686 0.000 0.000) 5.686 6.246 ( -13.694 0.000 0.000) 13.694 6.857 ( 4.974 -0.000 -0.000) 4.974 6.864 ( 3.037 -0.000 -0.000) 3.037 6.956 ( 4.969 -0.000 -0.000) 4.969 7.022 ( -20.882 -0.000 -0.000) 20.882 7.362 ( 17.280 -0.000 -0.000) 17.280 7.901 ( 5.386 -0.000 -0.000) 5.386 7.940 ( 6.761 -0.000 -0.000) 6.761 8.023 ( 0.163 -0.000 -0.000) 0.163 8.130 ( -2.187 -0.000 -0.000) 2.187 8.228 ( 0.542 -0.000 -0.000) 0.542 8.230 ( 0.210 -0.000 -0.000) 0.210 8.974 ( -5.276 0.000 0.000) 5.276 8.987 ( -8.326 -0.000 -0.000) 8.326 9.413 ( 5.733 -0.000 -0.000) 5.733 10.100 ( -13.763 -0.000 -0.000) 13.763 10.151 ( -5.600 -0.000 -0.000) 5.600 11.693 ( 5.087 -0.000 -0.000) 5.087 11.758 ( 14.155 -0.000 -0.000) 14.155 12.744 ( -11.816 -0.000 -0.000) 11.816 16.874 ( -0.005 -0.000 -0.000) 0.005 16.938 ( -3.859 -0.000 -0.000) 3.859 17.018 ( -4.828 -0.000 -0.000) 4.828 17.413 ( 4.819 -0.000 -0.000) 4.819 17.413 ( 4.391 -0.000 -0.000) 4.391 17.530 ( -0.130 -0.000 -0.000) 0.130 31.686 ( 0.759 -0.000 -0.000) 0.759 31.852 ( -3.393 0.000 0.000) 3.393 31.857 ( -2.207 -0.000 -0.000) 2.207 52.241 ( -0.027 -0.000 -0.000) 0.027 52.373 ( -5.091 -0.000 -0.000) 5.091 53.518 ( 6.849 -0.000 -0.000) 6.849 ======================= Grid point 129 (19/47) ======================= q-point: (-0.10 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.174 ( 39.095 0.000 0.000) 39.095 1.174 ( 39.095 0.000 0.000) 39.095 2.360 ( 81.185 0.000 0.000) 81.185 4.035 ( -9.404 -0.000 -0.000) 9.404 4.266 ( 2.588 0.000 0.000) 2.588 4.495 ( 17.510 0.000 0.000) 17.510 5.656 ( -8.026 -0.000 -0.000) 8.026 5.656 ( -8.026 -0.000 -0.000) 8.026 5.928 ( -7.732 -0.000 -0.000) 7.732 5.928 ( -7.732 -0.000 -0.000) 7.732 6.300 ( 18.674 0.000 0.000) 18.674 6.422 ( 18.058 0.000 0.000) 18.058 6.487 ( -0.472 -0.000 -0.000) 0.472 6.681 ( 7.731 0.000 0.000) 7.731 6.681 ( 7.731 0.000 0.000) 7.731 7.213 ( -1.082 -0.000 -0.000) 1.082 7.213 ( -1.082 -0.000 -0.000) 1.082 8.061 ( -2.449 -0.000 -0.000) 2.449 8.061 ( -2.449 -0.000 -0.000) 2.449 8.096 ( -0.046 -0.000 -0.000) 0.046 8.245 ( -6.786 -0.000 -0.000) 6.786 8.497 ( 2.079 0.000 0.000) 2.079 8.497 ( 2.079 0.000 0.000) 2.079 10.229 ( 1.542 0.000 0.000) 1.542 10.719 ( -12.601 -0.000 -0.000) 12.601 10.720 ( -12.200 -0.000 -0.000) 12.200 10.720 ( -12.200 -0.000 -0.000) 12.200 11.733 ( -2.065 -0.000 -0.000) 2.065 11.733 ( -2.065 -0.000 -0.000) 2.065 13.518 ( -8.999 -0.000 -0.000) 8.999 17.008 ( 0.232 0.000 0.000) 0.232 17.008 ( 0.232 0.000 0.000) 0.232 17.214 ( -1.259 -0.000 -0.000) 1.259 17.249 ( 1.106 0.000 0.000) 1.106 17.249 ( 1.106 0.000 0.000) 1.106 17.386 ( -0.434 -0.000 -0.000) 0.434 31.798 ( -0.114 -0.000 -0.000) 0.114 31.803 ( 0.298 0.000 0.000) 0.298 32.173 ( -2.335 -0.000 -0.000) 2.335 52.257 ( 3.454 0.000 0.000) 3.454 52.257 ( 3.454 0.000 0.000) 3.454 53.132 ( -0.513 -0.000 -0.000) 0.513 ======================= Grid point 132 (20/47) ======================= q-point: ( 0.20 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.545 ( 18.139 18.139 6.267) 26.407 3.704 ( 16.352 16.352 12.119) 26.108 4.270 ( 16.397 16.397 -10.312) 25.378 4.584 ( 7.107 7.107 6.833) 12.153 4.874 ( -7.852 -7.852 -10.110) 15.017 4.957 ( 5.969 5.969 19.415) 21.171 5.032 ( 6.318 6.318 39.162) 40.169 5.527 ( 1.489 1.489 -12.676) 12.850 5.598 ( -3.720 -3.720 -1.551) 5.484 6.237 ( -0.214 -0.214 -8.909) 8.914 6.522 ( -8.505 -8.505 10.672) 16.080 6.667 ( -5.887 -5.887 3.199) 8.919 6.837 ( 0.838 0.838 1.521) 1.928 6.848 ( -0.075 -0.075 0.879) 0.886 7.042 ( 1.122 1.122 0.057) 1.587 7.607 ( 9.124 9.124 -1.738) 13.020 7.733 ( 6.701 6.701 1.428) 9.584 7.957 ( 2.521 2.521 -0.743) 3.642 7.996 ( 1.847 1.847 1.524) 3.024 8.079 ( 0.815 0.815 -1.282) 1.724 8.153 ( 2.480 2.480 -2.132) 4.104 8.421 ( -1.112 -1.112 3.283) 3.640 8.559 ( -2.870 -2.870 8.041) 9.008 9.301 ( -9.762 -9.762 -9.603) 16.816 9.720 ( -7.210 -7.210 -9.250) 13.768 10.050 ( -3.739 -3.739 -12.268) 13.359 10.194 ( -8.164 -8.164 -0.472) 11.555 11.719 ( 4.983 4.983 -3.777) 7.995 11.827 ( 2.958 2.958 6.760) 7.950 12.820 ( -8.924 -8.924 -10.749) 16.578 16.905 ( -1.204 -1.204 -1.155) 2.057 16.911 ( -1.439 -1.439 0.099) 2.038 16.999 ( -2.771 -2.771 -1.142) 4.082 17.426 ( 2.879 2.879 0.333) 4.085 17.445 ( 2.068 2.068 1.503) 3.288 17.496 ( 0.935 0.935 0.556) 1.434 31.723 ( -0.452 -0.452 0.083) 0.644 31.748 ( -0.817 -0.817 1.208) 1.672 31.937 ( -3.068 -3.068 -3.151) 5.363 52.259 ( -0.402 -0.402 0.423) 0.708 52.296 ( -1.646 -1.646 2.115) 3.145 53.526 ( 5.012 5.012 1.231) 7.194 ======================= Grid point 133 (21/47) ======================= q-point: ( 0.30 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.708 ( 21.083 4.539 -0.557) 21.573 4.089 ( 4.287 18.859 2.481) 19.499 4.288 ( 25.451 7.487 -11.018) 28.726 4.589 ( 5.829 -8.871 -2.475) 10.899 4.941 ( -0.403 23.214 0.258) 23.219 5.229 ( 2.838 1.322 7.350) 7.989 5.303 ( 3.242 1.309 -10.143) 10.729 5.499 ( -2.366 -8.669 0.412) 8.995 5.727 ( -0.782 3.484 36.464) 36.639 6.052 ( -11.997 -2.539 -8.749) 15.063 6.319 ( -6.711 -25.847 -0.153) 26.705 6.688 ( -24.550 -1.394 3.995) 24.912 6.895 ( 3.477 2.553 0.978) 4.423 6.904 ( 4.156 2.668 2.769) 5.662 7.024 ( 1.878 -1.035 -2.151) 3.037 7.631 ( 19.199 0.256 -0.731) 19.214 7.908 ( 2.111 14.825 -1.915) 15.096 7.970 ( 5.002 1.241 -0.819) 5.218 8.047 ( 2.472 0.331 -3.425) 4.237 8.053 ( 1.046 3.277 -1.360) 3.699 8.114 ( 0.118 5.134 -10.031) 11.269 8.447 ( 3.599 -12.382 13.435) 18.622 8.728 ( -9.797 7.252 10.502) 16.090 9.014 ( -10.076 -11.097 -9.849) 17.935 9.543 ( 5.274 -4.467 -2.710) 7.424 9.889 ( -9.177 3.216 -9.107) 13.323 10.109 ( -7.492 -5.985 2.814) 9.994 11.733 ( 7.253 5.861 -5.255) 10.704 11.968 ( 9.935 -1.167 9.066) 13.501 12.574 ( -12.899 -3.556 -8.444) 15.822 16.877 ( -0.640 -0.607 -0.572) 1.051 16.903 ( -1.869 -1.231 1.005) 2.453 16.960 ( -3.891 -1.169 -0.220) 4.069 17.460 ( 3.403 1.564 0.039) 3.745 17.471 ( 3.485 0.363 -0.087) 3.505 17.517 ( -0.084 1.379 -0.271) 1.408 31.712 ( 1.034 -1.632 1.089) 2.218 31.781 ( -2.762 1.634 2.048) 3.807 31.852 ( -2.962 -2.806 -2.667) 4.875 52.253 ( -0.124 -1.689 1.276) 2.121 52.308 ( -4.127 -0.553 1.236) 4.344 53.588 ( 5.937 3.269 -0.988) 6.849 ======================= Grid point 138 (22/47) ======================= q-point: (-0.20 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.790 ( 32.407 -12.027 0.000) 34.567 1.994 ( 28.079 -37.330 -0.000) 46.712 3.542 ( 75.452 -7.348 0.000) 75.809 3.894 ( -13.717 -2.823 -0.000) 14.005 4.323 ( 2.019 -3.499 -0.000) 4.040 4.769 ( 22.726 2.880 0.000) 22.907 5.480 ( -16.321 -0.796 -0.000) 16.340 5.492 ( -17.345 -1.581 -0.000) 17.416 5.832 ( 0.213 5.432 0.000) 5.436 5.903 ( 0.453 -4.455 -0.000) 4.478 6.497 ( 0.321 -2.272 -0.000) 2.294 6.605 ( 24.111 1.227 0.000) 24.142 6.705 ( 18.365 -0.313 0.000) 18.367 6.789 ( 4.140 -2.139 0.000) 4.660 6.826 ( 8.250 -5.249 0.000) 9.779 7.190 ( -1.574 0.506 -0.000) 1.653 7.296 ( -2.245 -13.018 -0.000) 13.210 7.998 ( -4.134 2.712 -0.000) 4.945 8.018 ( -2.833 0.220 -0.000) 2.841 8.080 ( -0.495 2.239 0.000) 2.293 8.140 ( -8.710 -2.089 -0.000) 8.957 8.506 ( 3.801 3.726 0.000) 5.322 8.542 ( 3.191 -1.179 0.000) 3.402 10.130 ( -1.166 13.772 0.000) 13.821 10.393 ( -17.924 10.397 -0.000) 20.721 10.550 ( -12.718 -2.206 -0.000) 12.908 10.560 ( -14.699 -1.203 -0.000) 14.748 11.685 ( -2.712 2.014 -0.000) 3.377 11.698 ( -2.353 0.365 -0.000) 2.381 13.347 ( -12.783 1.944 -0.000) 12.930 16.995 ( 0.073 2.006 0.000) 2.007 17.012 ( 0.208 -0.153 0.000) 0.258 17.179 ( -1.577 1.480 -0.000) 2.163 17.270 ( 1.324 -0.397 0.000) 1.383 17.278 ( 1.014 -1.065 0.000) 1.471 17.400 ( -0.222 -2.555 -0.000) 2.564 31.785 ( 0.335 2.166 0.000) 2.191 31.803 ( 0.533 0.170 0.000) 0.560 32.126 ( -2.899 1.344 -0.000) 3.195 52.286 ( 4.482 3.417 0.000) 5.636 52.323 ( 4.600 -0.995 0.000) 4.706 53.165 ( -1.060 -5.524 -0.000) 5.625 ======================= Grid point 143 (23/47) ======================= q-point: ( 0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.869 ( 9.891 9.891 -9.891) 17.131 4.208 ( 5.206 5.206 -15.144) 16.839 4.208 ( 11.831 11.831 -1.893) 16.839 4.912 ( 1.817 1.817 -20.329) 20.490 4.912 ( 14.158 14.158 4.353) 20.490 4.975 ( 10.586 10.586 -10.586) 18.336 5.474 ( -6.158 -6.158 3.432) 9.360 5.474 ( -4.340 -4.340 7.066) 9.360 5.835 ( -2.043 -2.043 2.043) 3.539 6.180 ( -20.705 -20.705 2.018) 29.350 6.180 ( -8.247 -8.247 26.933) 29.350 6.438 ( -10.624 -10.624 10.624) 18.401 6.933 ( 2.124 2.124 -2.124) 3.679 6.991 ( 0.105 0.105 -3.825) 3.828 6.991 ( 2.585 2.585 1.135) 3.827 7.882 ( 1.499 1.499 -11.991) 12.177 7.882 ( 8.494 8.494 1.998) 12.177 7.923 ( 12.168 12.168 -12.168) 21.076 8.004 ( 2.496 2.496 -2.496) 4.323 8.057 ( 1.208 1.208 -1.919) 2.569 8.057 ( 1.682 1.682 -0.971) 2.569 8.696 ( -7.436 -7.436 7.436) 12.880 8.740 ( -7.671 -7.671 0.071) 10.849 8.740 ( -2.605 -2.605 10.204) 10.849 9.659 ( -1.557 -1.557 -9.550) 9.801 9.659 ( 5.848 5.848 5.259) 9.801 10.075 ( -5.887 -5.887 5.887) 10.196 11.748 ( 7.314 7.314 -7.314) 12.669 12.262 ( -7.895 -7.895 -10.762) 15.508 12.262 ( 4.543 4.543 14.114) 15.508 16.864 ( -0.331 -0.331 0.331) 0.574 16.915 ( -2.132 -2.132 0.273) 3.028 16.915 ( -0.893 -0.893 2.752) 3.028 17.495 ( 1.292 1.292 -1.766) 2.541 17.495 ( 1.608 1.608 -1.135) 2.541 17.506 ( 0.769 0.769 -0.769) 1.331 31.740 ( -1.171 -1.171 1.171) 2.028 31.787 ( -1.661 -1.661 -0.526) 2.407 31.787 ( -0.203 -0.203 2.390) 2.407 52.274 ( -2.302 -2.302 0.703) 3.330 52.274 ( -1.236 -1.236 2.835) 3.330 53.625 ( 3.788 3.788 -3.788) 6.560 ======================= Grid point 149 (24/47) ======================= q-point: (-0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.385 ( 23.376 -14.830 0.000) 27.684 2.888 ( 16.241 -41.660 -0.000) 44.714 3.717 ( -16.047 -2.146 -0.000) 16.190 4.412 ( -0.568 -6.716 -0.000) 6.740 4.668 ( 66.073 -8.236 0.000) 66.585 5.017 ( 19.709 7.028 0.000) 20.925 5.233 ( -19.753 -0.014 -0.000) 19.753 5.272 ( -15.000 -3.973 -0.000) 15.517 5.777 ( 5.610 7.939 0.000) 9.721 6.041 ( 4.360 -9.319 -0.000) 10.289 6.573 ( 2.354 -5.776 -0.000) 6.237 6.810 ( 5.194 3.333 0.000) 6.171 6.839 ( -0.761 -1.330 -0.000) 1.533 6.930 ( 15.956 1.642 0.000) 16.041 7.098 ( 20.600 -1.506 0.000) 20.655 7.154 ( -2.073 0.898 -0.000) 2.259 7.470 ( -4.456 -16.605 -0.000) 17.192 7.882 ( -5.300 2.494 -0.000) 5.858 7.985 ( -2.255 -0.900 -0.000) 2.428 8.013 ( -2.690 2.980 -0.000) 4.014 8.079 ( -6.400 -3.929 -0.000) 7.510 8.515 ( 6.705 5.290 0.000) 8.541 8.628 ( 4.746 -3.307 0.000) 5.784 9.845 ( -6.741 16.462 0.000) 17.788 9.945 ( -19.923 13.697 -0.000) 24.177 10.359 ( -14.448 -0.573 -0.000) 14.460 10.431 ( -7.400 -1.096 -0.000) 7.481 11.607 ( -2.383 3.471 0.000) 4.210 11.663 ( -1.430 0.486 -0.000) 1.510 13.116 ( -14.604 2.160 -0.000) 14.763 16.957 ( -0.272 2.974 0.000) 2.986 17.018 ( 0.109 -0.229 -0.000) 0.254 17.141 ( -1.236 0.838 -0.000) 1.493 17.295 ( 1.174 -0.474 0.000) 1.266 17.299 ( 0.365 -0.530 -0.000) 0.644 17.445 ( 0.131 -3.439 -0.000) 3.442 31.754 ( 0.920 3.198 0.000) 3.328 31.816 ( 1.076 -0.417 0.000) 1.154 32.057 ( -2.931 2.413 -0.000) 3.796 52.295 ( 4.439 4.100 0.000) 6.043 52.406 ( 4.701 -0.901 0.000) 4.786 53.238 ( -1.591 -6.888 -0.000) 7.069 ======================= Grid point 150 (25/47) ======================= q-point: (-0.20 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.398 ( 23.620 -16.122 16.122) 32.828 2.446 ( 21.823 -19.032 19.032) 34.650 3.705 ( -17.471 -4.442 4.442) 18.566 4.363 ( 1.926 -1.872 1.872) 3.273 4.611 ( 69.509 -3.030 3.030) 69.641 5.082 ( 22.327 3.161 -3.161) 22.770 5.177 ( -19.539 2.365 -2.365) 19.823 5.288 ( -17.558 -4.584 4.584) 18.717 5.827 ( 3.740 3.835 -3.835) 6.588 5.981 ( 3.569 -5.549 5.549) 8.620 6.522 ( 1.940 -2.556 2.556) 4.103 6.816 ( -0.207 0.219 -0.219) 0.372 6.838 ( 1.506 -1.640 1.640) 2.765 6.956 ( 25.274 2.765 -2.765) 25.575 7.074 ( 20.525 -0.282 0.282) 20.528 7.222 ( -2.156 -3.662 3.662) 5.610 7.287 ( -2.307 -7.009 7.009) 10.177 7.915 ( -7.296 0.350 -0.350) 7.313 7.962 ( -3.220 1.118 -1.118) 3.588 8.032 ( -7.756 -2.451 2.451) 8.495 8.065 ( -0.478 1.779 -1.779) 2.562 8.552 ( 4.827 2.084 -2.084) 5.656 8.601 ( 5.015 -0.857 0.857) 5.160 9.945 ( -11.021 12.328 -12.328) 20.625 10.161 ( -13.914 5.232 -5.232) 15.759 10.242 ( -16.941 2.134 -2.134) 17.207 10.436 ( -10.023 -2.229 2.229) 10.507 11.630 ( -3.112 1.508 -1.508) 3.772 11.684 ( -1.154 -1.492 1.492) 2.405 13.126 ( -16.051 1.672 -1.672) 16.224 16.991 ( -0.275 1.394 -1.394) 1.991 17.001 ( 0.442 1.005 -1.005) 1.488 17.140 ( -1.546 1.589 -1.589) 2.727 17.287 ( 0.798 -0.747 0.747) 1.324 17.317 ( 1.120 -1.854 1.854) 2.851 17.410 ( -0.242 -1.944 1.944) 2.760 31.791 ( 0.345 0.487 -0.487) 0.771 31.801 ( 1.711 1.625 -1.625) 2.865 32.074 ( -2.868 1.430 -1.430) 3.509 52.347 ( 5.199 2.500 -2.500) 6.287 52.379 ( 5.325 0.927 -0.927) 5.484 53.186 ( -2.180 -5.624 5.624) 8.246 ======================= Grid point 160 (26/47) ======================= q-point: (-0.40 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.856 ( 13.390 -14.162 0.000) 19.490 3.506 ( -15.521 -0.072 -0.000) 15.521 3.591 ( 3.089 -36.054 -0.000) 36.186 4.471 ( -5.148 -6.848 -0.000) 8.567 4.953 ( -18.176 0.424 -0.000) 18.181 5.063 ( -7.055 -5.047 -0.000) 8.674 5.242 ( 9.941 7.075 0.000) 12.202 5.617 ( 51.934 -5.626 0.000) 52.237 5.775 ( 10.980 9.173 0.000) 14.308 6.277 ( 7.637 -10.846 -0.000) 13.265 6.708 ( 2.761 -6.736 -0.000) 7.280 6.718 ( -3.692 10.135 0.000) 10.786 6.815 ( -3.946 -0.880 -0.000) 4.043 6.979 ( 6.529 14.904 0.000) 16.271 7.107 ( -2.455 1.034 -0.000) 2.664 7.384 ( 17.308 1.720 0.000) 17.394 7.606 ( -7.079 -13.382 -0.000) 15.139 7.806 ( -3.003 0.050 -0.000) 3.004 7.972 ( -2.357 -3.713 -0.000) 4.398 7.979 ( -1.998 -2.215 -0.000) 2.983 8.056 ( -6.589 -5.295 -0.000) 8.453 8.546 ( 10.069 7.379 0.000) 12.484 8.786 ( 7.476 -7.272 0.000) 10.429 9.471 ( -18.107 13.747 -0.000) 22.734 9.527 ( -6.005 13.219 0.000) 14.520 10.192 ( -11.548 -2.715 -0.000) 11.862 10.369 ( -3.661 -1.151 -0.000) 3.838 11.533 ( -0.704 3.355 0.000) 3.428 11.646 ( 0.193 0.812 0.000) 0.835 12.903 ( -13.125 -1.155 -0.000) 13.176 16.913 ( 0.111 2.616 0.000) 2.618 17.021 ( -0.018 -0.215 -0.000) 0.215 17.120 ( -0.694 0.140 -0.000) 0.708 17.306 ( -0.003 -0.279 -0.000) 0.279 17.314 ( 0.750 -0.237 0.000) 0.786 17.490 ( -0.429 -2.820 -0.000) 2.853 31.727 ( 1.667 3.147 0.000) 3.561 31.847 ( 1.750 -1.178 0.000) 2.109 31.979 ( -2.393 2.930 0.000) 3.783 52.298 ( 4.080 3.964 0.000) 5.688 52.472 ( 3.714 0.248 0.000) 3.722 53.303 ( -2.731 -6.108 -0.000) 6.691 ======================= Grid point 161 (27/47) ======================= q-point: (-0.30 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.811 ( 13.240 -10.667 19.326) 25.740 3.104 ( 8.316 -33.850 4.618) 35.161 3.525 ( -18.281 -6.414 7.738) 20.861 4.414 ( -0.613 -3.267 1.799) 3.780 4.892 ( -17.187 -0.226 -4.625) 17.800 5.046 ( -17.601 -4.221 4.992) 18.776 5.344 ( 22.405 6.522 -2.196) 23.438 5.592 ( 55.880 -0.826 2.634) 55.948 5.839 ( 7.722 4.574 -4.925) 10.237 6.151 ( 7.131 -7.237 2.693) 10.511 6.626 ( 2.934 -6.434 2.828) 7.616 6.763 ( -4.562 1.662 -1.929) 5.224 6.838 ( -3.669 -0.464 2.681) 4.568 7.135 ( 6.275 5.969 -0.047) 8.661 7.211 ( 3.773 2.878 6.432) 7.993 7.342 ( 13.635 0.510 -5.269) 14.627 7.444 ( 6.880 -7.712 -0.725) 10.360 7.815 ( -7.711 -2.523 3.453) 8.817 7.913 ( -4.332 -1.564 -2.410) 5.198 7.970 ( -5.371 -1.786 1.728) 5.918 8.024 ( -1.791 1.007 -0.342) 2.083 8.611 ( 8.267 2.406 -0.771) 8.644 8.708 ( 6.282 -3.182 0.400) 7.053 9.572 ( -15.368 11.764 -8.600) 21.178 9.792 ( -12.003 14.936 4.621) 19.711 10.068 ( -14.246 -4.859 -9.466) 17.781 10.343 ( -5.563 -0.518 -0.472) 5.607 11.565 ( -2.631 1.459 -0.946) 3.154 11.706 ( 1.553 -1.109 6.125) 6.415 12.866 ( -17.166 0.403 -2.852) 17.406 16.952 ( -0.158 2.922 -0.574) 2.982 17.001 ( 0.438 0.301 -2.080) 2.147 17.103 ( -0.985 0.953 -2.400) 2.764 17.311 ( 0.404 -1.203 1.697) 2.119 17.345 ( 0.421 -0.516 3.407) 3.471 17.446 ( -0.458 -3.258 0.390) 3.313 31.775 ( 1.542 2.938 0.401) 3.342 31.822 ( 1.913 -0.368 -2.035) 2.817 32.008 ( -2.277 2.634 -1.631) 3.845 52.361 ( 5.138 5.006 -0.699) 7.208 52.449 ( 4.924 0.400 -3.374) 5.983 53.243 ( -3.386 -7.412 5.309) 9.725 ======================= Grid point 169 (28/47) ======================= q-point: (-0.50 0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.114 ( -3.665 -3.665 -0.000) 5.183 3.333 ( -5.595 -5.595 -0.000) 7.912 3.904 ( -18.928 -18.928 -0.000) 26.768 4.476 ( -6.893 -6.893 -0.000) 9.748 4.787 ( -7.085 -7.085 -0.000) 10.020 5.053 ( -11.808 -11.808 -0.000) 16.699 5.260 ( 13.462 13.462 0.000) 19.038 5.797 ( 11.591 11.591 0.000) 16.392 6.177 ( 16.263 16.263 0.000) 22.999 6.389 ( -1.007 -1.007 -0.000) 1.424 6.590 ( 15.627 15.627 0.000) 22.100 6.786 ( -3.019 -3.019 -0.000) 4.269 6.790 ( -1.964 -1.964 -0.000) 2.777 6.814 ( 4.383 4.383 0.000) 6.199 7.074 ( -0.788 -0.788 -0.000) 1.114 7.495 ( 5.951 5.951 0.000) 8.416 7.653 ( -6.835 -6.835 -0.000) 9.667 7.785 ( -1.795 -1.795 -0.000) 2.538 7.982 ( -2.428 -2.428 -0.000) 3.433 8.019 ( -2.564 -2.564 -0.000) 3.626 8.027 ( -8.887 -8.887 -0.000) 12.568 8.572 ( 10.169 10.169 0.000) 14.381 9.031 ( -0.088 -0.088 -0.000) 0.125 9.097 ( -1.848 -1.848 -0.000) 2.614 9.374 ( 3.281 3.281 0.000) 4.640 10.127 ( -6.979 -6.979 -0.000) 9.870 10.353 ( -1.988 -1.988 -0.000) 2.812 11.502 ( 1.643 1.643 0.000) 2.323 11.642 ( 1.089 1.089 0.000) 1.540 12.812 ( -7.656 -7.656 -0.000) 10.828 16.894 ( 1.339 1.339 0.000) 1.893 17.023 ( -0.135 -0.135 -0.000) 0.191 17.115 ( -0.290 -0.290 -0.000) 0.410 17.308 ( -0.156 -0.156 -0.000) 0.220 17.322 ( 0.221 0.221 0.000) 0.313 17.508 ( -1.604 -1.604 -0.000) 2.269 31.716 ( 2.511 2.511 0.000) 3.551 31.887 ( -0.292 -0.292 -0.000) 0.412 31.922 ( 1.037 1.037 0.000) 1.466 52.299 ( 3.883 3.883 0.000) 5.491 52.498 ( 2.012 2.012 0.000) 2.846 53.328 ( -4.436 -4.436 -0.000) 6.273 ======================= Grid point 171 (29/47) ======================= q-point: (-0.40 0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.075 ( 1.473 -10.672 12.633) 16.603 3.362 ( -14.673 -7.065 11.214) 19.772 3.571 ( -10.087 -28.213 3.834) 30.206 4.422 ( -3.674 -2.578 2.720) 5.248 4.720 ( -10.747 -4.106 -0.890) 11.539 4.902 ( -13.513 -7.977 0.346) 15.696 5.472 ( 15.602 12.025 3.094) 19.940 5.887 ( 11.642 7.292 -6.784) 15.321 6.213 ( 17.350 -3.721 -0.317) 17.747 6.371 ( 15.800 4.276 -6.134) 17.480 6.720 ( 9.429 3.792 0.535) 10.177 6.753 ( 0.367 -4.649 2.614) 5.346 6.781 ( -0.710 -2.783 3.477) 4.509 7.049 ( 4.339 18.892 -1.437) 19.437 7.159 ( -0.711 4.886 9.515) 10.720 7.424 ( -4.766 -5.791 -2.109) 7.791 7.626 ( 11.506 3.500 -6.611) 13.724 7.772 ( -5.765 -4.370 2.565) 7.676 7.884 ( -8.054 -7.008 -1.014) 10.724 7.948 ( -3.002 -3.162 0.799) 4.433 7.998 ( -1.512 -0.649 -0.733) 1.802 8.691 ( 9.285 5.502 1.150) 10.854 8.897 ( 8.875 -8.951 -0.658) 12.622 9.203 ( -13.779 10.496 -3.168) 17.609 9.485 ( -3.537 9.592 2.640) 10.559 9.971 ( -10.935 -7.202 -7.685) 15.182 10.296 ( -3.012 -1.411 -2.660) 4.259 11.523 ( -1.245 0.381 -0.399) 1.362 11.747 ( 3.455 1.254 10.839) 11.445 12.670 ( -14.097 -5.875 -5.084) 16.097 16.917 ( 0.768 2.151 -0.511) 2.341 17.003 ( 0.442 0.376 -2.106) 2.184 17.086 ( -0.411 0.173 -3.091) 3.123 17.329 ( -0.057 -0.842 2.903) 3.023 17.350 ( -0.067 -0.078 3.203) 3.205 17.476 ( -1.425 -2.650 -0.018) 3.009 31.760 ( 2.437 3.040 0.475) 3.925 31.861 ( 1.637 -1.265 -1.466) 2.536 31.941 ( -0.702 3.201 -2.108) 3.896 52.361 ( 5.002 5.100 -0.543) 7.165 52.495 ( 3.575 1.812 -3.940) 5.620 53.286 ( -4.978 -6.647 5.124) 9.758 ======================= Grid point 172 (30/47) ======================= q-point: (-0.30 0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.174 ( -3.326 -13.334 13.334) 19.148 3.267 ( -2.547 -17.935 17.935) 25.492 3.432 ( -16.551 -14.171 14.171) 25.992 4.447 ( -0.834 -3.754 3.754) 5.374 4.652 ( -9.608 0.521 -0.521) 9.636 4.856 ( -16.721 -3.388 3.388) 17.394 5.616 ( 20.420 3.425 -3.425) 20.987 5.855 ( 7.533 5.649 -5.649) 10.981 6.175 ( 4.762 2.120 -2.120) 5.627 6.356 ( 33.496 3.946 -3.946) 33.958 6.725 ( 1.587 -5.167 5.167) 7.478 6.760 ( 10.817 -2.441 2.441) 11.355 6.797 ( -6.107 -1.183 1.183) 6.332 7.154 ( -2.559 -0.032 0.032) 2.560 7.305 ( -1.981 -8.415 8.415) 12.065 7.424 ( 13.628 13.360 -13.360) 23.296 7.549 ( 11.717 7.157 -7.157) 15.483 7.727 ( -14.201 -5.655 5.655) 16.298 7.844 ( -3.080 -0.837 0.837) 3.299 7.928 ( -3.589 -1.976 1.976) 4.549 7.984 ( -3.062 0.189 -0.189) 3.073 8.761 ( 11.396 -1.624 1.624) 11.625 8.803 ( 6.002 -0.862 0.862) 6.124 9.257 ( -12.112 7.223 -7.223) 15.845 9.668 ( -8.243 5.109 -5.109) 10.962 9.768 ( -11.358 1.295 -1.295) 11.505 10.265 ( -3.996 0.360 -0.360) 4.029 11.519 ( -2.381 0.078 -0.078) 2.384 11.862 ( 5.761 -7.539 7.539) 12.118 12.570 ( -18.260 2.087 -2.087) 18.497 16.930 ( -0.087 1.769 -1.769) 2.504 16.992 ( 1.571 1.275 -1.275) 2.391 17.059 ( -0.530 2.084 -2.084) 2.995 17.346 ( 0.119 -2.329 2.329) 3.296 17.384 ( -0.809 -2.046 2.046) 3.004 17.447 ( -1.054 -1.501 1.501) 2.371 31.803 ( 1.373 0.282 -0.282) 1.430 31.824 ( 2.893 1.502 -1.502) 3.589 31.949 ( -0.893 3.202 -3.202) 4.616 52.409 ( 5.261 3.366 -3.366) 7.095 52.463 ( 4.246 3.360 -3.360) 6.372 53.277 ( -5.074 -7.278 7.278) 11.476 ======================= Grid point 182 (31/47) ======================= q-point: (-0.40 0.60 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.209 ( -9.359 -9.359 15.270) 20.208 3.391 ( -14.557 -14.557 18.028) 27.364 3.443 ( -18.420 -18.420 9.667) 27.785 4.463 ( -1.252 -1.252 7.310) 7.521 4.624 ( -5.078 -5.078 1.687) 7.377 4.718 ( -8.140 -8.140 -2.400) 11.759 5.746 ( 13.248 13.248 5.583) 19.550 5.916 ( 8.280 8.280 -9.529) 15.097 6.091 ( -1.183 -1.183 -13.961) 14.061 6.585 ( 4.426 4.426 6.090) 8.733 6.724 ( -2.583 -2.583 -0.220) 3.660 6.780 ( -2.723 -2.723 3.763) 5.384 7.021 ( 7.629 7.629 -2.281) 11.027 7.142 ( 18.977 18.977 -3.460) 27.060 7.295 ( 6.808 6.808 1.183) 9.700 7.392 ( -1.732 -1.732 8.575) 8.918 7.590 ( 6.219 6.219 -15.811) 18.093 7.634 ( -12.564 -12.564 -1.244) 17.812 7.831 ( -2.684 -2.684 3.070) 4.882 7.925 ( -2.973 -2.973 2.380) 4.832 7.954 ( -2.612 -2.612 -0.550) 3.734 8.836 ( 5.435 5.435 4.156) 8.738 8.970 ( -1.512 -1.512 -3.980) 4.518 9.044 ( 1.946 1.946 -1.558) 3.163 9.518 ( 2.316 2.316 3.909) 5.100 9.704 ( -7.463 -7.463 -9.392) 14.128 10.233 ( -1.937 -1.937 -0.649) 2.815 11.501 ( -1.306 -1.306 0.389) 1.888 12.002 ( 2.750 2.750 16.356) 16.812 12.379 ( -11.298 -11.298 -8.733) 18.209 16.915 ( 1.034 1.034 -1.455) 2.063 16.998 ( 1.763 1.763 -0.725) 2.596 17.037 ( 0.396 0.396 -3.333) 3.380 17.370 ( -1.081 -1.081 3.296) 3.633 17.385 ( -1.192 -1.192 2.598) 3.097 17.453 ( -1.825 -1.825 0.348) 2.604 31.805 ( 2.174 2.174 1.105) 3.268 31.850 ( -0.228 -0.228 -1.693) 1.723 31.909 ( 2.943 2.943 -4.292) 5.979 52.420 ( 5.213 5.213 -1.594) 7.542 52.472 ( 3.095 3.095 -5.596) 7.105 53.294 ( -6.653 -6.653 7.177) 11.834 ======================= Grid point 243 (32/47) ======================= q-point: ( 0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.981 ( 8.615 8.615 8.615) 14.921 3.981 ( 8.615 8.615 8.615) 14.921 4.624 ( -8.697 -8.697 -8.697) 15.064 4.807 ( 12.725 12.725 12.725) 22.041 4.807 ( 12.725 12.725 12.725) 22.041 5.095 ( 6.617 6.617 6.617) 11.461 5.373 ( 14.850 14.850 14.850) 25.721 5.498 ( -3.507 -3.507 -3.507) 6.075 5.498 ( -3.507 -3.507 -3.507) 6.075 6.151 ( -10.435 -10.435 -10.435) 18.073 6.151 ( -10.435 -10.435 -10.435) 18.073 6.444 ( -8.380 -8.380 -8.380) 14.515 6.915 ( 3.391 3.391 3.391) 5.874 6.915 ( 3.391 3.391 3.391) 5.874 7.058 ( -0.332 -0.332 -0.332) 0.575 7.863 ( 5.308 5.308 5.308) 9.194 7.863 ( 5.308 5.308 5.308) 9.194 8.034 ( 1.597 1.597 1.597) 2.766 8.034 ( 1.597 1.597 1.597) 2.766 8.093 ( 0.023 0.023 0.023) 0.040 8.242 ( 3.011 3.011 3.011) 5.215 8.451 ( -0.003 -0.003 -0.003) 0.006 8.451 ( -0.003 -0.003 -0.003) 0.006 9.010 ( -11.105 -11.105 -11.105) 19.235 9.606 ( -0.523 -0.523 -0.523) 0.907 9.960 ( -5.070 -5.070 -5.070) 8.781 9.960 ( -5.070 -5.070 -5.070) 8.781 11.900 ( 4.741 4.741 4.741) 8.212 11.900 ( 4.741 4.741 4.741) 8.212 12.541 ( -10.161 -10.161 -10.161) 17.599 16.880 ( -0.647 -0.647 -0.647) 1.120 16.880 ( -0.647 -0.647 -0.647) 1.120 16.931 ( -1.846 -1.846 -1.846) 3.198 17.493 ( 1.410 1.410 1.410) 2.442 17.493 ( 1.410 1.410 1.410) 2.442 17.516 ( 0.527 0.527 0.527) 0.913 31.729 ( 0.190 0.190 0.190) 0.329 31.729 ( 0.190 0.190 0.190) 0.329 31.850 ( -2.943 -2.943 -2.943) 5.098 52.256 ( -0.513 -0.513 -0.513) 0.888 52.256 ( -0.513 -0.513 -0.513) 0.888 53.639 ( 2.799 2.799 2.799) 4.848 ======================= Grid point 244 (33/47) ======================= q-point: ( 0.30 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.031 ( 18.911 -0.000 -0.000) 18.911 4.256 ( 0.438 -0.000 -0.000) 0.438 4.400 ( -7.283 0.000 0.000) 7.283 4.888 ( 36.467 -0.000 -0.000) 36.467 5.252 ( 3.990 -0.000 -0.000) 3.990 5.285 ( -0.156 -0.000 -0.000) 0.156 5.361 ( 4.916 0.000 0.000) 4.916 5.363 ( -2.067 -0.000 -0.000) 2.067 5.736 ( -1.610 -0.000 -0.000) 1.610 5.855 ( -11.110 0.000 0.000) 11.110 5.934 ( -13.759 0.000 0.000) 13.759 6.314 ( -20.932 -0.000 -0.000) 20.932 6.969 ( 3.710 -0.000 -0.000) 3.710 6.990 ( 3.170 -0.000 -0.000) 3.170 7.032 ( -0.021 -0.000 -0.000) 0.021 7.890 ( 15.022 -0.000 -0.000) 15.022 8.012 ( -0.897 -0.000 -0.000) 0.897 8.042 ( 3.549 -0.000 -0.000) 3.549 8.080 ( 1.211 0.000 0.000) 1.211 8.081 ( -0.670 -0.000 -0.000) 0.670 8.281 ( 5.107 -0.000 -0.000) 5.107 8.363 ( 9.902 -0.000 -0.000) 9.902 8.681 ( -14.384 0.000 0.000) 14.384 8.692 ( -11.840 -0.000 -0.000) 11.840 9.635 ( 9.659 0.000 0.000) 9.659 9.815 ( -5.089 -0.000 -0.000) 5.089 9.925 ( -9.850 -0.000 -0.000) 9.850 11.930 ( 11.618 -0.000 -0.000) 11.618 12.071 ( 6.186 -0.000 -0.000) 6.186 12.331 ( -15.661 -0.000 -0.000) 15.661 16.869 ( -0.661 -0.000 -0.000) 0.661 16.873 ( -0.003 -0.000 -0.000) 0.003 16.902 ( -2.854 -0.000 -0.000) 2.854 17.510 ( 2.001 -0.000 -0.000) 2.001 17.514 ( 1.820 -0.000 -0.000) 1.820 17.526 ( -0.086 0.000 0.000) 0.086 31.721 ( 1.742 -0.000 -0.000) 1.742 31.764 ( -1.980 -0.000 -0.000) 1.980 31.784 ( -2.596 -0.000 -0.000) 2.596 52.240 ( -0.016 -0.000 -0.000) 0.016 52.257 ( -2.354 -0.000 -0.000) 2.354 53.680 ( 3.379 -0.000 -0.000) 3.379 ======================= Grid point 250 (34/47) ======================= q-point: (-0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.150 ( 27.956 0.000 0.000) 27.956 2.150 ( 27.956 0.000 0.000) 27.956 3.642 ( -17.827 -0.000 -0.000) 17.827 4.337 ( 2.559 0.000 0.000) 2.559 4.568 ( 73.403 0.000 0.000) 73.403 5.143 ( 25.648 0.000 0.000) 25.648 5.209 ( -20.056 -0.000 -0.000) 20.056 5.209 ( -20.056 -0.000 -0.000) 20.056 5.891 ( 3.097 0.000 0.000) 3.097 5.891 ( 3.097 0.000 0.000) 3.097 6.475 ( -0.213 -0.000 -0.000) 0.213 6.814 ( 0.954 0.000 0.000) 0.954 6.814 ( 0.954 0.000 0.000) 0.954 7.009 ( 29.608 0.000 0.000) 29.608 7.065 ( 24.420 0.000 0.000) 24.420 7.167 ( -2.206 -0.000 -0.000) 2.206 7.167 ( -2.206 -0.000 -0.000) 2.206 7.946 ( -14.144 -0.000 -0.000) 14.144 7.972 ( -3.583 -0.000 -0.000) 3.583 7.972 ( -3.583 -0.000 -0.000) 3.583 8.108 ( 1.579 0.000 0.000) 1.579 8.583 ( 3.815 0.000 0.000) 3.815 8.583 ( 3.815 0.000 0.000) 3.815 10.224 ( -21.200 -0.000 -0.000) 21.200 10.269 ( 0.626 0.000 0.000) 0.626 10.273 ( -17.864 -0.000 -0.000) 17.864 10.273 ( -17.864 -0.000 -0.000) 17.864 11.663 ( -2.496 -0.000 -0.000) 2.496 11.663 ( -2.496 -0.000 -0.000) 2.496 13.144 ( -17.018 -0.000 -0.000) 17.018 17.014 ( 0.115 0.000 0.000) 0.115 17.014 ( 0.115 0.000 0.000) 0.115 17.164 ( -2.232 -0.000 -0.000) 2.232 17.288 ( 1.432 0.000 0.000) 1.432 17.288 ( 1.432 0.000 0.000) 1.432 17.372 ( -0.491 -0.000 -0.000) 0.491 31.798 ( 0.198 0.000 0.000) 0.198 31.828 ( 1.553 0.000 0.000) 1.553 32.095 ( -2.719 -0.000 -0.000) 2.719 52.393 ( 5.848 0.000 0.000) 5.848 52.393 ( 5.848 0.000 0.000) 5.848 53.093 ( -2.458 -0.000 -0.000) 2.458 ======================= Grid point 261 (35/47) ======================= q-point: (-0.30 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.531 ( 17.334 -6.848 0.000) 18.638 2.648 ( 15.125 -22.473 -0.000) 27.089 3.399 ( -20.373 -4.209 -0.000) 20.803 4.377 ( 1.655 -0.747 0.000) 1.816 4.933 ( -19.427 -1.034 -0.000) 19.455 4.940 ( -18.392 -2.203 -0.000) 18.524 5.465 ( 23.521 5.547 0.000) 24.166 5.567 ( 64.769 0.593 0.000) 64.771 5.937 ( 6.717 2.443 0.000) 7.148 6.004 ( 7.397 -6.590 0.000) 9.906 6.513 ( 0.776 -5.117 -0.000) 5.176 6.801 ( -3.199 -0.103 -0.000) 3.201 6.803 ( -3.293 -0.035 -0.000) 3.293 7.128 ( -3.014 0.367 -0.000) 3.036 7.172 ( -2.487 -5.078 -0.000) 5.655 7.379 ( 19.886 1.991 0.000) 19.985 7.432 ( 27.378 0.586 0.000) 27.384 7.745 ( -14.320 -2.622 -0.000) 14.558 7.925 ( -4.770 -0.902 -0.000) 4.854 7.926 ( -3.706 -1.108 -0.000) 3.869 8.104 ( 3.478 6.192 0.000) 7.102 8.641 ( 5.384 0.270 0.000) 5.391 8.655 ( 4.499 -2.121 0.000) 4.974 9.818 ( -21.444 9.794 -0.000) 23.574 9.926 ( -13.155 11.448 -0.000) 17.439 10.077 ( -17.706 -5.258 -0.000) 18.470 10.299 ( -4.408 -3.572 -0.000) 5.673 11.618 ( -1.627 1.892 0.000) 2.495 11.640 ( -1.311 -0.922 -0.000) 1.602 12.880 ( -19.553 -0.277 -0.000) 19.555 16.996 ( -0.016 2.355 0.000) 2.355 17.016 ( -0.013 -0.146 -0.000) 0.146 17.127 ( -1.992 0.305 -0.000) 2.015 17.303 ( 0.786 0.255 0.000) 0.826 17.308 ( 1.229 -0.136 0.000) 1.236 17.392 ( -0.332 -3.192 -0.000) 3.209 31.799 ( 0.642 0.800 0.000) 1.025 31.843 ( 2.012 1.035 0.000) 2.263 32.051 ( -1.720 1.660 -0.000) 2.390 52.442 ( 6.095 4.745 0.000) 7.724 52.479 ( 6.020 0.154 0.000) 6.021 53.098 ( -3.695 -6.260 -0.000) 7.269 ======================= Grid point 272 (36/47) ======================= q-point: (-0.40 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.812 ( 4.411 -10.724 -0.000) 11.596 3.119 ( -2.733 -28.608 -0.000) 28.738 3.194 ( -19.526 -7.211 -0.000) 20.815 4.385 ( -1.155 0.220 -0.000) 1.176 4.704 ( -14.070 -1.176 -0.000) 14.119 4.784 ( -12.144 -6.696 -0.000) 13.867 5.626 ( 16.865 11.765 0.000) 20.563 6.030 ( 11.793 3.808 0.000) 12.393 6.129 ( 14.073 -5.052 0.000) 14.952 6.466 ( 37.174 2.159 0.000) 37.236 6.630 ( 1.210 -7.876 -0.000) 7.968 6.734 ( -5.768 -0.261 -0.000) 5.774 6.739 ( 4.715 0.772 0.000) 4.778 7.073 ( -3.811 0.300 -0.000) 3.823 7.193 ( -6.278 -6.470 -0.000) 9.015 7.521 ( 12.600 13.641 0.000) 18.570 7.646 ( -10.846 -9.654 -0.000) 14.520 7.720 ( 14.655 5.059 0.000) 15.503 7.861 ( -3.874 0.306 -0.000) 3.886 7.900 ( -3.830 -2.674 -0.000) 4.671 8.061 ( 7.240 7.302 0.000) 10.282 8.727 ( 7.046 0.981 0.000) 7.114 8.786 ( 6.081 -6.321 0.000) 8.771 9.382 ( -18.450 10.449 -0.000) 21.203 9.610 ( -7.626 10.463 0.000) 12.947 9.929 ( -14.529 -6.733 -0.000) 16.013 10.274 ( -5.186 -3.319 -0.000) 6.157 11.572 ( 0.018 2.547 0.000) 2.547 11.653 ( 0.807 -1.137 -0.000) 1.395 12.628 ( -18.952 -4.255 -0.000) 19.424 16.958 ( 0.394 2.814 0.000) 2.842 17.017 ( -0.135 -0.222 -0.000) 0.259 17.105 ( -1.303 -0.431 -0.000) 1.372 17.307 ( 0.323 0.228 0.000) 0.395 17.324 ( 0.824 0.008 0.000) 0.824 17.433 ( -0.989 -3.301 -0.000) 3.446 31.794 ( 1.521 1.988 0.000) 2.503 31.861 ( 1.389 -0.136 0.000) 1.395 32.004 ( 0.216 3.228 0.000) 3.235 52.446 ( 5.822 6.067 0.000) 8.409 52.549 ( 5.041 1.406 0.000) 5.233 53.141 ( -5.029 -7.802 -0.000) 9.282 ======================= Grid point 273 (37/47) ======================= q-point: (-0.30 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.809 ( 2.721 -10.722 10.722) 15.405 2.825 ( 2.358 -11.988 11.988) 17.117 3.145 ( -20.852 -6.244 6.244) 22.645 4.398 ( 0.644 -0.115 0.115) 0.664 4.673 ( -13.029 0.688 -0.688) 13.065 4.748 ( -14.106 -3.739 3.739) 15.064 5.742 ( 20.011 5.068 -5.068) 21.256 5.989 ( 7.496 3.723 -3.723) 9.161 6.132 ( 11.816 -3.571 3.571) 12.850 6.471 ( 47.446 2.425 -2.425) 47.570 6.565 ( 1.196 -5.321 5.321) 7.619 6.729 ( 2.000 0.299 -0.299) 2.044 6.758 ( -5.533 -1.150 1.150) 5.767 7.092 ( -6.377 -1.686 1.686) 6.809 7.131 ( -3.923 -3.833 3.833) 6.691 7.552 ( -15.162 -5.657 5.657) 17.143 7.602 ( 11.567 0.737 -0.737) 11.614 7.799 ( 26.244 7.242 -7.242) 28.171 7.860 ( -3.900 0.209 -0.209) 3.911 7.879 ( -4.293 -1.365 1.365) 4.707 8.123 ( 6.604 8.953 -8.953) 14.280 8.716 ( 6.404 -1.222 1.222) 6.633 8.753 ( 5.095 -2.515 2.515) 6.213 9.461 ( -18.525 6.797 -6.797) 20.870 9.779 ( -13.216 1.900 -1.900) 13.486 9.786 ( -13.686 0.096 -0.096) 13.687 10.243 ( -5.906 -1.424 1.424) 6.239 11.567 ( -1.092 2.548 -2.548) 3.765 11.682 ( 1.154 -4.694 4.694) 6.738 12.588 ( -21.051 -0.429 0.429) 21.060 16.982 ( -0.271 1.751 -1.751) 2.491 17.013 ( 0.364 0.220 -0.220) 0.479 17.095 ( -1.668 0.404 -0.404) 1.763 17.310 ( 0.797 -0.058 0.058) 0.802 17.338 ( 0.396 -1.061 1.061) 1.552 17.399 ( -0.539 -1.793 1.793) 2.593 31.809 ( 0.912 0.167 -0.167) 0.942 31.860 ( 1.417 0.925 -0.925) 1.928 32.028 ( 0.604 2.107 -2.107) 3.041 52.510 ( 5.898 3.439 -3.439) 7.644 52.541 ( 5.680 1.986 -1.986) 6.337 53.083 ( -4.854 -5.846 5.846) 9.587 ======================= Grid point 281 (38/47) ======================= q-point: (-0.50 0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.944 ( -8.378 -8.378 -0.000) 11.849 3.078 ( -12.026 -12.026 -0.000) 17.007 3.315 ( -21.042 -21.042 -0.000) 29.757 4.367 ( -0.858 -0.858 -0.000) 1.213 4.603 ( -5.123 -5.123 -0.000) 7.246 4.754 ( -8.705 -8.705 -0.000) 12.311 5.653 ( 13.752 13.752 0.000) 19.448 6.102 ( 9.625 9.625 0.000) 13.612 6.341 ( -0.569 -0.569 -0.000) 0.805 6.458 ( 2.491 2.491 0.000) 3.522 6.682 ( -3.903 -3.903 -0.000) 5.519 6.712 ( -3.329 -3.329 -0.000) 4.708 7.034 ( -2.095 -2.095 -0.000) 2.963 7.103 ( 7.922 7.922 0.000) 11.203 7.193 ( 21.654 21.654 0.000) 30.623 7.352 ( 5.408 5.408 0.000) 7.648 7.638 ( -10.772 -10.772 -0.000) 15.233 7.792 ( -4.071 -4.071 -0.000) 5.757 7.815 ( 3.204 3.204 0.000) 4.531 7.892 ( -3.676 -3.676 -0.000) 5.199 8.092 ( 10.693 10.693 0.000) 15.122 8.778 ( 4.396 4.396 0.000) 6.216 9.020 ( -0.861 -0.861 -0.000) 1.217 9.025 ( -3.082 -3.082 -0.000) 4.358 9.469 ( 2.888 2.888 0.000) 4.084 9.871 ( -10.240 -10.240 -0.000) 14.482 10.259 ( -4.815 -4.815 -0.000) 6.810 11.553 ( 1.734 1.734 0.000) 2.453 11.673 ( 0.806 0.806 0.000) 1.139 12.513 ( -12.765 -12.765 -0.000) 18.053 16.940 ( 1.658 1.658 0.000) 2.344 17.018 ( -0.214 -0.214 -0.000) 0.302 17.099 ( -0.852 -0.852 -0.000) 1.206 17.308 ( 0.198 0.198 0.000) 0.279 17.330 ( 0.368 0.368 0.000) 0.521 17.450 ( -2.208 -2.208 -0.000) 3.123 31.790 ( 2.173 2.173 0.000) 3.073 31.876 ( -0.467 -0.467 -0.000) 0.661 31.978 ( 3.067 3.067 0.000) 4.337 52.443 ( 5.871 5.871 0.000) 8.304 52.576 ( 3.277 3.277 0.000) 4.634 53.163 ( -6.674 -6.674 -0.000) 9.438 ======================= Grid point 283 (39/47) ======================= q-point: (-0.40 0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.877 ( -8.503 -9.945 11.266) 17.267 2.989 ( -15.962 -13.031 8.714) 22.372 3.039 ( -14.686 -20.409 6.656) 26.009 4.393 ( -0.060 0.889 2.231) 2.402 4.558 ( -5.284 -2.186 -0.001) 5.719 4.651 ( -8.286 -4.976 0.332) 9.671 5.861 ( 14.435 11.930 2.481) 18.891 6.104 ( 11.029 -0.165 -9.729) 14.708 6.273 ( 3.738 2.279 -3.794) 5.793 6.533 ( -2.093 1.991 1.018) 3.063 6.664 ( -1.115 -5.597 3.659) 6.779 6.680 ( -5.588 -0.812 2.593) 6.213 7.016 ( -4.884 -2.725 0.686) 5.635 7.134 ( -3.358 -4.388 8.563) 10.191 7.271 ( 39.849 1.211 -1.092) 39.882 7.468 ( -11.388 -10.482 1.505) 15.551 7.682 ( 8.641 12.142 -1.601) 14.989 7.786 ( -1.925 4.848 0.285) 5.224 7.844 ( -1.562 0.384 -0.324) 1.641 7.873 ( 2.809 9.733 -0.161) 10.132 8.118 ( 12.383 8.284 -17.332) 22.855 8.828 ( 4.571 0.497 2.618) 5.291 8.887 ( 6.223 -7.475 1.336) 9.817 9.139 ( -12.544 6.707 -0.619) 14.237 9.548 ( -4.029 5.881 2.203) 7.461 9.704 ( -10.277 -7.394 -4.787) 13.535 10.186 ( -6.825 -4.219 0.381) 8.033 11.529 ( 0.092 1.517 -3.512) 3.827 11.782 ( 3.005 -3.208 11.734) 12.531 12.338 ( -18.678 -6.719 -2.720) 20.036 16.955 ( 0.501 1.725 -1.363) 2.255 17.017 ( 0.577 0.359 0.172) 0.701 17.074 ( -1.111 -0.356 -1.482) 1.886 17.323 ( 0.418 -0.256 1.337) 1.424 17.346 ( -0.184 -0.165 1.447) 1.468 17.418 ( -1.341 -2.267 0.413) 2.666 31.817 ( 1.352 1.031 0.433) 1.754 31.863 ( -0.058 -0.138 -0.861) 0.874 32.011 ( 3.169 3.828 -2.544) 5.582 52.520 ( 5.701 5.762 -1.352) 8.218 52.584 ( 4.303 2.518 -4.061) 6.430 53.103 ( -6.093 -7.147 5.232) 10.751 ======================= Grid point 294 (40/47) ======================= q-point: (-0.40 -0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.886 ( -12.417 -12.417 12.417) 21.507 2.961 ( -15.052 -15.052 14.768) 25.908 2.961 ( -14.863 -14.863 15.146) 25.908 4.418 ( -1.195 -1.195 1.195) 2.069 4.556 ( -3.510 -3.510 -0.293) 4.973 4.556 ( -0.975 -0.975 4.778) 4.973 6.104 ( 5.647 5.647 -5.647) 9.782 6.110 ( 5.407 5.407 -9.785) 12.419 6.110 ( 8.326 8.326 -3.948) 12.419 6.611 ( -4.298 -4.298 -1.341) 6.224 6.611 ( -0.539 -0.539 6.177) 6.224 6.690 ( -3.545 -3.545 3.545) 6.140 6.969 ( -4.307 -4.307 4.307) 7.461 7.263 ( -11.725 -11.725 1.185) 16.623 7.263 ( -4.698 -4.698 15.238) 16.623 7.728 ( 8.270 8.270 -13.857) 18.133 7.728 ( 11.995 11.995 -6.408) 18.133 7.760 ( -2.145 -2.145 2.145) 3.716 7.894 ( 16.409 16.409 -16.409) 28.422 7.901 ( 1.659 1.659 -11.298) 11.539 7.901 ( 8.085 8.085 1.555) 11.539 8.914 ( -2.182 -2.182 -1.746) 3.546 8.914 ( 0.437 0.437 3.492) 3.546 9.063 ( -1.180 -1.180 1.180) 2.043 9.557 ( -2.310 -2.310 -1.405) 3.556 9.557 ( 0.167 0.167 3.548) 3.556 10.131 ( -4.948 -4.948 4.948) 8.570 11.503 ( 1.336 1.336 -1.336) 2.315 12.036 ( -11.973 -11.973 -5.304) 17.744 12.036 ( -0.455 -0.455 17.732) 17.744 16.946 ( 1.179 1.179 -1.179) 2.043 17.039 ( -0.305 -0.305 -1.557) 1.616 17.039 ( 0.936 0.936 0.926) 1.616 17.346 ( -1.141 -1.141 0.144) 1.620 17.346 ( -0.476 -0.476 1.473) 1.620 17.411 ( -1.171 -1.171 1.171) 2.028 31.843 ( -0.223 -0.223 -1.229) 1.269 31.843 ( 0.745 0.745 0.708) 1.269 32.016 ( 4.018 4.018 -4.018) 6.960 52.567 ( 3.511 3.511 -5.512) 7.418 52.567 ( 4.845 4.845 -2.844) 7.418 53.100 ( -6.646 -6.646 6.646) 11.511 ======================= Grid point 377 (41/47) ======================= q-point: (-0.30 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.645 ( 4.712 0.000 0.000) 4.712 2.645 ( 4.712 0.000 0.000) 4.712 3.058 ( -22.241 -0.000 -0.000) 22.241 4.406 ( 2.155 0.000 0.000) 2.155 4.684 ( -13.945 -0.000 -0.000) 13.945 4.684 ( -13.945 -0.000 -0.000) 13.945 5.845 ( 22.310 0.000 0.000) 22.310 6.049 ( 7.669 0.000 0.000) 7.669 6.049 ( 7.669 0.000 0.000) 7.669 6.477 ( 0.269 0.000 0.000) 0.269 6.496 ( 61.657 0.000 0.000) 61.657 6.741 ( -5.240 -0.000 -0.000) 5.240 6.741 ( -5.240 -0.000 -0.000) 5.240 7.078 ( -4.286 -0.000 -0.000) 4.286 7.078 ( -4.286 -0.000 -0.000) 4.286 7.457 ( -18.287 -0.000 -0.000) 18.287 7.601 ( 9.759 0.000 0.000) 9.759 7.858 ( -4.420 -0.000 -0.000) 4.420 7.858 ( -4.420 -0.000 -0.000) 4.420 7.906 ( 31.091 0.000 0.000) 31.091 8.290 ( 13.150 0.000 0.000) 13.150 8.698 ( 3.934 0.000 0.000) 3.934 8.698 ( 3.934 0.000 0.000) 3.934 9.585 ( -22.343 -0.000 -0.000) 22.343 9.785 ( -15.179 -0.000 -0.000) 15.179 9.785 ( -15.179 -0.000 -0.000) 15.179 10.218 ( -5.138 -0.000 -0.000) 5.138 11.613 ( -0.785 -0.000 -0.000) 0.785 11.613 ( -0.785 -0.000 -0.000) 0.785 12.576 ( -22.225 -0.000 -0.000) 22.225 17.013 ( -0.126 -0.000 -0.000) 0.126 17.013 ( -0.126 -0.000 -0.000) 0.126 17.094 ( -2.519 -0.000 -0.000) 2.519 17.324 ( 1.058 0.000 0.000) 1.058 17.324 ( 1.058 0.000 0.000) 1.058 17.361 ( -0.292 -0.000 -0.000) 0.292 31.812 ( 0.737 0.000 0.000) 0.737 31.873 ( 0.770 0.000 0.000) 0.770 32.059 ( 1.124 0.000 0.000) 1.124 52.570 ( 6.207 0.000 0.000) 6.207 52.570 ( 6.207 0.000 0.000) 6.207 52.988 ( -4.765 -0.000 -0.000) 4.765 ======================= Grid point 387 (42/47) ======================= q-point: (-0.40 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.663 ( -7.727 -6.507 -0.000) 10.102 2.722 ( -9.719 -14.363 -0.000) 17.342 2.796 ( -20.517 -6.898 -0.000) 21.645 4.410 ( 0.862 2.536 0.000) 2.679 4.543 ( -6.639 -0.673 -0.000) 6.673 4.573 ( -6.287 -4.226 -0.000) 7.575 6.013 ( 14.132 11.154 0.000) 18.003 6.197 ( 9.170 -3.798 0.000) 9.925 6.217 ( 12.303 -1.580 0.000) 12.404 6.535 ( 0.622 -6.564 -0.000) 6.593 6.627 ( -6.595 4.605 -0.000) 8.044 6.653 ( -6.002 0.799 -0.000) 6.055 7.007 ( -5.568 -0.123 -0.000) 5.569 7.011 ( -7.366 -1.847 -0.000) 7.594 7.258 ( 1.273 -6.430 -0.000) 6.554 7.335 ( 35.816 -2.425 0.000) 35.898 7.690 ( 2.543 -1.278 0.000) 2.846 7.799 ( -4.116 -0.486 -0.000) 4.145 7.807 ( -4.353 -1.750 -0.000) 4.692 8.215 ( 21.959 19.170 0.000) 29.150 8.399 ( 17.230 9.694 0.000) 19.770 8.780 ( 4.008 -4.284 0.000) 5.867 8.789 ( 4.383 -2.992 0.000) 5.306 9.240 ( -17.901 5.628 -0.000) 18.765 9.584 ( -8.487 1.902 -0.000) 8.698 9.637 ( -12.242 -5.590 -0.000) 13.457 10.128 ( -9.477 -2.599 -0.000) 9.827 11.601 ( 0.282 1.098 0.000) 1.134 11.633 ( 0.681 -2.879 -0.000) 2.959 12.277 ( -21.711 -3.309 -0.000) 21.962 16.995 ( -0.020 1.839 0.000) 1.839 17.012 ( -0.201 -0.135 -0.000) 0.242 17.070 ( -1.920 -1.126 -0.000) 2.225 17.324 ( 0.690 1.040 0.000) 1.248 17.337 ( 0.740 0.099 0.000) 0.747 17.380 ( -0.539 -2.323 -0.000) 2.384 31.823 ( 0.949 0.168 0.000) 0.964 31.870 ( -0.460 0.301 -0.000) 0.550 32.076 ( 3.481 2.449 0.000) 4.256 52.611 ( 5.447 5.066 0.000) 7.439 52.644 ( 5.174 1.321 0.000) 5.340 52.965 ( -5.228 -5.905 -0.000) 7.887 ======================= Grid point 397 (43/47) ======================= q-point: (-0.50 0.50 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.649 ( -11.757 -11.757 -0.000) 16.627 2.694 ( -14.026 -14.026 -0.000) 19.836 2.757 ( -17.650 -17.650 -0.000) 24.960 4.392 ( 1.910 1.910 0.000) 2.701 4.503 ( -2.058 -2.058 -0.000) 2.910 4.569 ( -4.446 -4.446 -0.000) 6.287 6.026 ( 12.259 12.259 0.000) 17.336 6.336 ( 6.743 6.743 0.000) 9.536 6.372 ( 2.536 2.536 0.000) 3.586 6.460 ( -0.754 -0.754 -0.000) 1.066 6.583 ( -2.823 -2.823 -0.000) 3.992 6.612 ( -3.495 -3.495 -0.000) 4.942 6.955 ( -3.435 -3.435 -0.000) 4.858 6.964 ( -6.587 -6.587 -0.000) 9.316 7.246 ( -13.235 -13.235 -0.000) 18.717 7.722 ( -1.210 -1.210 -0.000) 1.712 7.753 ( 0.567 0.567 0.000) 0.802 7.788 ( -3.381 -3.381 -0.000) 4.781 7.912 ( 24.420 24.420 0.000) 34.535 7.986 ( 21.456 21.456 0.000) 30.343 8.499 ( 14.936 14.936 0.000) 21.123 8.844 ( 0.763 0.763 0.000) 1.079 8.933 ( -3.181 -3.181 -0.000) 4.499 8.973 ( -2.586 -2.586 -0.000) 3.658 9.517 ( 0.206 0.206 0.000) 0.292 9.590 ( -8.765 -8.765 -0.000) 12.396 10.067 ( -8.873 -8.873 -0.000) 12.549 11.594 ( 1.102 1.102 0.000) 1.559 11.676 ( -0.624 -0.624 -0.000) 0.883 12.123 ( -13.915 -13.915 -0.000) 19.679 16.979 ( 1.057 1.057 0.000) 1.495 17.012 ( -0.208 -0.208 -0.000) 0.294 17.065 ( -1.478 -1.478 -0.000) 2.090 17.321 ( 0.738 0.738 0.000) 1.043 17.341 ( 0.381 0.381 0.000) 0.539 17.394 ( -1.584 -1.584 -0.000) 2.240 31.830 ( 0.808 0.808 0.000) 1.143 31.862 ( -0.463 -0.463 -0.000) 0.655 32.084 ( 3.899 3.899 0.000) 5.514 52.610 ( 5.437 5.437 0.000) 7.689 52.672 ( 3.304 3.304 0.000) 4.672 52.975 ( -6.139 -6.139 -0.000) 8.682 ======================= Grid point 399 (44/47) ======================= q-point: (-0.40 0.50 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.576 ( -14.072 -8.338 8.338) 18.359 2.596 ( -14.083 -9.865 9.865) 19.823 2.603 ( -15.811 -9.520 9.520) 20.767 4.417 ( 1.058 1.030 -1.030) 1.800 4.496 ( -1.342 -1.043 1.043) 1.995 4.524 ( -3.413 -1.506 1.506) 4.023 6.198 ( 12.899 4.089 -4.089) 14.136 6.233 ( 9.158 3.608 -3.608) 10.484 6.387 ( 2.768 5.298 -5.298) 7.988 6.509 ( -1.073 -0.788 0.788) 1.547 6.576 ( -0.879 -4.263 4.263) 6.093 6.595 ( -4.880 -0.708 0.708) 4.982 6.887 ( -6.551 -1.130 1.130) 6.743 6.996 ( -5.127 -6.239 6.239) 10.205 7.108 ( -13.992 -6.168 6.168) 16.489 7.710 ( -0.481 -1.240 1.240) 1.819 7.755 ( -3.017 -1.185 1.185) 3.452 7.758 ( -2.866 -1.274 1.274) 3.385 7.995 ( 43.352 3.542 -3.542) 43.641 8.408 ( 9.809 17.289 -17.289) 26.345 8.429 ( 15.521 16.613 -16.613) 28.158 8.853 ( 1.430 -2.063 2.063) 3.249 8.871 ( 2.349 -3.040 3.040) 4.899 9.026 ( -9.853 -0.248 0.248) 9.859 9.519 ( -4.908 -2.743 2.743) 6.257 9.520 ( -3.905 -1.945 1.945) 4.777 9.986 ( -12.379 -4.233 4.233) 13.751 11.565 ( 0.778 2.608 -2.608) 3.769 11.736 ( 2.127 -8.191 8.191) 11.777 11.993 ( -19.005 -2.250 2.250) 19.270 16.981 ( 0.296 1.250 -1.250) 1.792 17.021 ( 0.193 -0.768 0.768) 1.103 17.046 ( -1.700 -0.389 0.389) 1.787 17.333 ( 0.785 0.182 -0.182) 0.826 17.343 ( 0.040 0.139 -0.139) 0.200 17.380 ( -0.750 -1.052 1.052) 1.666 31.837 ( 0.896 -0.146 0.146) 0.919 31.857 ( -0.788 0.312 -0.312) 0.903 32.113 ( 3.896 2.501 -2.501) 5.262 52.663 ( 4.620 3.087 -3.087) 6.356 52.680 ( 3.715 2.846 -2.846) 5.478 52.933 ( -5.149 -4.858 4.858) 8.586 ======================= Grid point 506 (45/47) ======================= q-point: (-0.40 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.448 ( -13.864 -0.000 -0.000) 13.864 2.448 ( -13.864 -0.000 -0.000) 13.864 2.464 ( -17.501 -0.000 -0.000) 17.501 4.453 ( 1.075 0.000 0.000) 1.075 4.483 ( -1.898 -0.000 -0.000) 1.898 4.483 ( -1.898 -0.000 -0.000) 1.898 6.304 ( 9.618 0.000 0.000) 9.618 6.304 ( 9.618 0.000 0.000) 9.618 6.351 ( 12.558 0.000 0.000) 12.558 6.487 ( 0.337 0.000 0.000) 0.337 6.584 ( -4.676 -0.000 -0.000) 4.676 6.584 ( -4.676 -0.000 -0.000) 4.676 6.913 ( -7.298 -0.000 -0.000) 7.298 6.913 ( -7.298 -0.000 -0.000) 7.298 6.959 ( -14.407 -0.000 -0.000) 14.407 7.692 ( -0.146 -0.000 -0.000) 0.146 7.737 ( -3.585 -0.000 -0.000) 3.585 7.737 ( -3.585 -0.000 -0.000) 3.585 8.047 ( 46.602 0.000 0.000) 46.602 8.717 ( 12.998 0.000 0.000) 12.998 8.720 ( 24.179 0.000 0.000) 24.179 8.791 ( 2.411 0.000 0.000) 2.411 8.791 ( 2.411 0.000 0.000) 2.411 9.041 ( -14.453 -0.000 -0.000) 14.453 9.456 ( -7.650 -0.000 -0.000) 7.650 9.456 ( -7.650 -0.000 -0.000) 7.650 9.927 ( -16.018 -0.000 -0.000) 16.018 11.613 ( 0.489 0.000 0.000) 0.489 11.613 ( 0.489 0.000 0.000) 0.489 11.950 ( -19.809 -0.000 -0.000) 19.809 17.008 ( -0.199 -0.000 -0.000) 0.199 17.008 ( -0.199 -0.000 -0.000) 0.199 17.031 ( -1.730 -0.000 -0.000) 1.730 17.347 ( 0.524 0.000 0.000) 0.524 17.347 ( 0.524 0.000 0.000) 0.524 17.355 ( -0.105 -0.000 -0.000) 0.105 31.835 ( 0.763 0.000 0.000) 0.763 31.862 ( -0.876 -0.000 -0.000) 0.876 32.149 ( 3.849 0.000 0.000) 3.849 52.721 ( 4.039 0.000 0.000) 4.039 52.721 ( 4.039 0.000 0.000) 4.039 52.849 ( -4.299 -0.000 -0.000) 4.299 ======================= Grid point 518 (46/47) ======================= q-point: (-0.50 0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.333 ( -9.235 -9.235 -0.000) 13.061 2.340 ( -9.827 -9.827 -0.000) 13.897 2.347 ( -10.558 -10.558 -0.000) 14.931 4.445 ( 1.492 1.492 0.000) 2.109 4.472 ( -0.428 -0.428 -0.000) 0.605 4.488 ( -1.551 -1.551 -0.000) 2.193 6.339 ( 9.423 9.423 0.000) 13.326 6.459 ( 0.947 0.947 0.000) 1.339 6.466 ( 3.595 3.595 0.000) 5.084 6.480 ( 3.277 3.277 0.000) 4.634 6.528 ( -1.057 -1.057 -0.000) 1.495 6.528 ( -2.059 -2.059 -0.000) 2.912 6.811 ( -4.273 -4.273 -0.000) 6.042 6.840 ( -4.596 -4.596 -0.000) 6.500 6.905 ( -9.998 -9.998 -0.000) 14.139 7.692 ( -0.699 -0.699 -0.000) 0.988 7.708 ( -1.702 -1.702 -0.000) 2.407 7.710 ( -1.951 -1.951 -0.000) 2.759 8.562 ( 19.877 19.877 0.000) 28.111 8.614 ( 19.351 19.351 0.000) 27.366 8.836 ( 1.952 1.952 0.000) 2.760 8.856 ( -2.010 -2.010 -0.000) 2.843 8.881 ( -3.299 -3.299 -0.000) 4.665 8.891 ( 9.959 9.959 0.000) 14.084 9.405 ( -4.091 -4.091 -0.000) 5.785 9.464 ( -4.073 -4.073 -0.000) 5.760 9.749 ( -13.487 -13.487 -0.000) 19.073 11.616 ( 0.487 0.487 0.000) 0.689 11.645 ( -1.282 -1.282 -0.000) 1.813 11.772 ( -9.784 -9.784 -0.000) 13.836 17.000 ( 0.403 0.403 0.000) 0.569 17.007 ( -0.126 -0.126 -0.000) 0.178 17.024 ( -1.239 -1.239 -0.000) 1.752 17.344 ( 0.680 0.680 0.000) 0.962 17.350 ( 0.242 0.242 0.000) 0.342 17.363 ( -0.655 -0.655 -0.000) 0.927 31.844 ( 0.255 0.255 0.000) 0.361 31.851 ( -0.285 -0.285 -0.000) 0.403 32.178 ( 2.424 2.424 0.000) 3.429 52.735 ( 3.174 3.174 0.000) 4.488 52.751 ( 2.056 2.056 0.000) 2.907 52.833 ( -3.565 -3.565 -0.000) 5.042 ======================= Grid point 640 (47/47) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.191 ( 0.000 0.000 0.000) 0.000 2.191 ( 0.000 0.000 0.000) 0.000 2.191 ( 0.000 0.000 0.000) 0.000 4.467 ( 0.000 0.000 0.000) 0.000 4.467 ( 0.000 0.000 0.000) 0.000 4.467 ( 0.000 0.000 0.000) 0.000 6.492 ( 0.000 0.000 0.000) 0.000 6.492 ( 0.000 0.000 0.000) 0.000 6.492 ( 0.000 0.000 0.000) 0.000 6.533 ( 0.000 0.000 0.000) 0.000 6.533 ( 0.000 0.000 0.000) 0.000 6.533 ( 0.000 0.000 0.000) 0.000 6.738 ( 0.000 -0.000 0.000) 0.000 6.738 ( -0.000 -0.000 -0.000) 0.000 6.738 ( 0.000 0.000 0.000) 0.000 7.682 ( 0.000 0.000 0.000) 0.000 7.682 ( 0.000 0.000 0.000) 0.000 7.682 ( 0.000 0.000 0.000) 0.000 8.827 ( 0.000 0.000 0.000) 0.000 8.827 ( 0.000 0.000 0.000) 0.000 8.827 ( 0.000 0.000 0.000) 0.000 8.913 ( 0.000 0.000 0.000) 0.000 8.913 ( 0.000 0.000 0.000) 0.000 9.261 ( -0.000 -0.000 -0.000) 0.000 9.349 ( 0.000 0.000 0.000) 0.000 9.349 ( 0.000 0.000 0.000) 0.000 9.349 ( 0.000 0.000 0.000) 0.000 11.623 ( 0.000 0.000 0.000) 0.000 11.623 ( 0.000 0.000 0.000) 0.000 11.623 ( 0.000 0.000 0.000) 0.000 17.005 ( 0.000 0.000 0.000) 0.000 17.005 ( 0.000 0.000 0.000) 0.000 17.005 ( 0.000 0.000 0.000) 0.000 17.354 ( 0.000 0.000 0.000) 0.000 17.354 ( 0.000 0.000 0.000) 0.000 17.354 ( 0.000 0.000 0.000) 0.000 31.847 ( 0.000 0.000 0.000) 0.000 31.847 ( 0.000 0.000 0.000) 0.000 32.213 ( 0.000 0.000 0.000) 0.000 52.781 ( 0.000 0.000 0.000) 0.000 52.781 ( 0.000 0.000 0.000) 0.000 52.781 ( 0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/42000 10.0 196.896 196.896 196.896 0.000 0.000 0.000 3/42000 20.0 731.209 731.209 731.209 0.000 0.000 0.000 3/42000 30.0 331.589 331.589 331.589 0.000 0.000 0.000 3/42000 40.0 143.839 143.839 143.839 0.000 0.000 0.000 3/42000 50.0 76.979 76.979 76.979 0.000 0.000 0.000 3/42000 60.0 48.493 48.493 48.493 0.000 0.000 0.000 3/42000 70.0 34.331 34.331 34.331 0.000 0.000 0.000 3/42000 80.0 26.322 26.322 26.322 0.000 0.000 0.000 3/42000 90.0 21.313 21.313 21.313 0.000 0.000 0.000 3/42000 100.0 17.930 17.930 17.930 0.000 0.000 0.000 3/42000 110.0 15.506 15.506 15.506 0.000 0.000 0.000 3/42000 120.0 13.687 13.687 13.687 0.000 0.000 0.000 3/42000 130.0 12.273 12.273 12.273 0.000 0.000 0.000 3/42000 140.0 11.140 11.140 11.140 0.000 0.000 0.000 3/42000 150.0 10.212 10.212 10.212 0.000 0.000 0.000 3/42000 160.0 9.436 9.436 9.436 0.000 0.000 0.000 3/42000 170.0 8.776 8.776 8.776 0.000 0.000 0.000 3/42000 180.0 8.209 8.209 8.209 0.000 0.000 0.000 3/42000 190.0 7.715 7.715 7.715 0.000 0.000 0.000 3/42000 200.0 7.280 7.280 7.280 0.000 0.000 0.000 3/42000 210.0 6.894 6.894 6.894 0.000 0.000 0.000 3/42000 220.0 6.550 6.550 6.550 0.000 0.000 0.000 3/42000 230.0 6.240 6.240 6.240 0.000 0.000 0.000 3/42000 240.0 5.959 5.959 5.959 0.000 0.000 0.000 3/42000 250.0 5.704 5.704 5.704 0.000 0.000 0.000 3/42000 260.0 5.471 5.471 5.471 0.000 0.000 0.000 3/42000 270.0 5.258 5.258 5.258 0.000 0.000 0.000 3/42000 280.0 5.061 5.061 5.061 0.000 0.000 0.000 3/42000 290.0 4.879 4.879 4.879 0.000 0.000 0.000 3/42000 300.0 4.710 4.710 4.710 0.000 0.000 0.000 3/42000 310.0 4.553 4.553 4.553 0.000 0.000 0.000 3/42000 320.0 4.407 4.407 4.407 0.000 0.000 0.000 3/42000 330.0 4.270 4.270 4.270 0.000 0.000 0.000 3/42000 340.0 4.142 4.142 4.142 0.000 0.000 0.000 3/42000 350.0 4.021 4.021 4.021 0.000 0.000 0.000 3/42000 360.0 3.908 3.908 3.908 0.000 0.000 0.000 3/42000 370.0 3.802 3.802 3.802 0.000 0.000 0.000 3/42000 380.0 3.701 3.701 3.701 0.000 0.000 0.000 3/42000 390.0 3.605 3.605 3.605 0.000 0.000 0.000 3/42000 400.0 3.515 3.515 3.515 0.000 0.000 0.000 3/42000 410.0 3.429 3.429 3.429 0.000 0.000 0.000 3/42000 420.0 3.348 3.348 3.348 0.000 0.000 0.000 3/42000 430.0 3.270 3.270 3.270 0.000 0.000 0.000 3/42000 440.0 3.196 3.196 3.196 0.000 0.000 0.000 3/42000 450.0 3.126 3.126 3.126 0.000 0.000 0.000 3/42000 460.0 3.059 3.059 3.059 0.000 0.000 0.000 3/42000 470.0 2.994 2.994 2.994 0.000 0.000 0.000 3/42000 480.0 2.933 2.933 2.933 0.000 0.000 0.000 3/42000 490.0 2.874 2.874 2.874 0.000 0.000 0.000 3/42000 500.0 2.817 2.817 2.817 0.000 0.000 0.000 3/42000 510.0 2.763 2.763 2.763 0.000 0.000 0.000 3/42000 520.0 2.711 2.711 2.711 0.000 0.000 0.000 3/42000 530.0 2.661 2.661 2.661 0.000 0.000 0.000 3/42000 540.0 2.613 2.613 2.613 0.000 0.000 0.000 3/42000 550.0 2.566 2.566 2.566 0.000 0.000 0.000 3/42000 560.0 2.521 2.521 2.521 0.000 0.000 0.000 3/42000 570.0 2.478 2.478 2.478 0.000 0.000 0.000 3/42000 580.0 2.437 2.437 2.437 0.000 0.000 0.000 3/42000 590.0 2.397 2.397 2.397 0.000 0.000 0.000 3/42000 600.0 2.358 2.358 2.358 0.000 0.000 0.000 3/42000 610.0 2.320 2.320 2.320 0.000 0.000 0.000 3/42000 620.0 2.284 2.284 2.284 0.000 0.000 0.000 3/42000 630.0 2.249 2.249 2.249 0.000 0.000 0.000 3/42000 640.0 2.215 2.215 2.215 0.000 0.000 0.000 3/42000 650.0 2.182 2.182 2.182 0.000 0.000 0.000 3/42000 660.0 2.150 2.150 2.150 0.000 0.000 0.000 3/42000 670.0 2.119 2.119 2.119 0.000 0.000 0.000 3/42000 680.0 2.089 2.089 2.089 0.000 0.000 0.000 3/42000 690.0 2.060 2.060 2.060 0.000 0.000 0.000 3/42000 700.0 2.031 2.031 2.031 0.000 0.000 0.000 3/42000 710.0 2.004 2.004 2.004 0.000 0.000 0.000 3/42000 720.0 1.977 1.977 1.977 0.000 0.000 0.000 3/42000 730.0 1.951 1.951 1.951 0.000 0.000 0.000 3/42000 740.0 1.926 1.926 1.926 0.000 0.000 0.000 3/42000 750.0 1.901 1.901 1.901 0.000 0.000 0.000 3/42000 760.0 1.877 1.877 1.877 0.000 0.000 0.000 3/42000 770.0 1.854 1.854 1.854 0.000 0.000 0.000 3/42000 780.0 1.831 1.831 1.831 0.000 0.000 0.000 3/42000 790.0 1.809 1.809 1.809 0.000 0.000 0.000 3/42000 800.0 1.787 1.787 1.787 0.000 0.000 0.000 3/42000 810.0 1.766 1.766 1.766 0.000 0.000 0.000 3/42000 820.0 1.745 1.745 1.745 0.000 0.000 0.000 3/42000 830.0 1.725 1.725 1.725 0.000 0.000 0.000 3/42000 840.0 1.706 1.706 1.706 0.000 0.000 0.000 3/42000 850.0 1.687 1.687 1.687 0.000 0.000 0.000 3/42000 860.0 1.668 1.668 1.668 0.000 0.000 0.000 3/42000 870.0 1.650 1.650 1.650 0.000 0.000 0.000 3/42000 880.0 1.632 1.632 1.632 0.000 0.000 0.000 3/42000 890.0 1.614 1.614 1.614 0.000 0.000 0.000 3/42000 900.0 1.597 1.597 1.597 0.000 0.000 0.000 3/42000 910.0 1.580 1.580 1.580 0.000 0.000 0.000 3/42000 920.0 1.564 1.564 1.564 0.000 0.000 0.000 3/42000 930.0 1.548 1.548 1.548 0.000 0.000 0.000 3/42000 940.0 1.533 1.533 1.533 0.000 0.000 0.000 3/42000 950.0 1.517 1.517 1.517 0.000 0.000 0.000 3/42000 960.0 1.502 1.502 1.502 0.000 0.000 0.000 3/42000 970.0 1.488 1.488 1.488 0.000 0.000 0.000 3/42000 980.0 1.473 1.473 1.473 0.000 0.000 0.000 3/42000 990.0 1.459 1.459 1.459 0.000 0.000 0.000 3/42000 1000.0 1.445 1.445 1.445 0.000 0.000 0.000 3/42000 Thermal conductivity related properties were written into "kappa-m101010.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:04:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|