----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:28:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [-0.5 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 -3.696317680000002 3.696317680000002 3.696317680000002 b 3.696317680000002 -3.696317680000002 3.696317680000002 c 3.696317680000002 3.696317680000002 -3.696317680000002 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 *2 B 0.50000000000000 0.50000000000000 0.00000000000000 10.811 3 B 0.50000000000000 0.00000000000000 0.50000000000000 10.811 4 B 0.00000000000000 0.50000000000000 0.50000000000000 10.811 *5 N 0.68241693810276 0.00000000000000 0.68241693810276 14.007 6 N 0.31758306189724 0.31758306189724 0.00000000000000 14.007 7 N 0.31758306189724 0.00000000000000 0.31758306189724 14.007 8 N 0.00000000000000 0.68241693810276 0.68241693810276 14.007 9 N 0.00000000000000 0.31758306189724 0.31758306189724 14.007 10 N 0.68241693810276 0.68241693810276 0.00000000000000 14.007 *11 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 12 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 13 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 14 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.392635360000003 0.000000000000000 0.000000000000000 b 0.000000000000000 7.392635360000003 0.000000000000000 c 0.000000000000000 0.000000000000000 7.392635360000003 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 0.00000000000000 0.50000000000000 10.811 > 2 4 B 0.00000000000000 0.50000000000000 0.00000000000000 10.811 > 3 5 B 0.50000000000000 0.00000000000000 0.00000000000000 10.811 > 4 6 B 0.50000000000000 0.50000000000000 0.00000000000000 10.811 > 2 7 B 0.50000000000000 0.00000000000000 0.50000000000000 10.811 > 3 8 B 0.00000000000000 0.50000000000000 0.50000000000000 10.811 > 4 *9 N 0.00000000000000 0.68241693810276 0.00000000000000 14.007 > 5 10 N 0.00000000000000 0.00000000000000 0.31758306189724 14.007 > 6 11 N 0.00000000000000 0.31758306189724 0.00000000000000 14.007 > 7 12 N 0.68241693810276 0.00000000000000 0.00000000000000 14.007 > 8 13 N 0.31758306189724 0.00000000000000 0.00000000000000 14.007 > 9 14 N 0.00000000000000 0.00000000000000 0.68241693810276 14.007 > 10 15 N 0.50000000000000 0.18241693810276 0.50000000000000 14.007 > 5 16 N 0.50000000000000 0.50000000000000 0.81758306189724 14.007 > 6 17 N 0.50000000000000 0.81758306189724 0.50000000000000 14.007 > 7 18 N 0.18241693810276 0.50000000000000 0.50000000000000 14.007 > 8 19 N 0.81758306189724 0.50000000000000 0.50000000000000 14.007 > 9 20 N 0.50000000000000 0.50000000000000 0.18241693810276 14.007 > 10 *21 Sr 0.25000000000000 0.25000000000000 0.75000000000000 87.620 > 11 22 Sr 0.75000000000000 0.25000000000000 0.75000000000000 87.620 > 12 23 Sr 0.25000000000000 0.75000000000000 0.75000000000000 87.620 > 13 24 Sr 0.25000000000000 0.25000000000000 0.25000000000000 87.620 > 14 25 Sr 0.75000000000000 0.75000000000000 0.25000000000000 87.620 > 11 26 Sr 0.25000000000000 0.75000000000000 0.25000000000000 87.620 > 12 27 Sr 0.75000000000000 0.25000000000000 0.25000000000000 87.620 > 13 28 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 7.392635360000003 0.000000000000000 0.000000000000000 b 0.000000000000000 7.392635360000003 0.000000000000000 c 0.000000000000000 0.000000000000000 7.392635360000003 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 0.00000000000000 0.50000000000000 10.811 > 2 4 B 0.00000000000000 0.50000000000000 0.00000000000000 10.811 > 3 5 B 0.50000000000000 0.00000000000000 0.00000000000000 10.811 > 4 6 B 0.50000000000000 0.50000000000000 0.00000000000000 10.811 > 2 7 B 0.50000000000000 0.00000000000000 0.50000000000000 10.811 > 3 8 B 0.00000000000000 0.50000000000000 0.50000000000000 10.811 > 4 *9 N 0.00000000000000 0.68241693810276 0.00000000000000 14.007 > 5 10 N 0.00000000000000 0.00000000000000 0.31758306189724 14.007 > 6 11 N 0.00000000000000 0.31758306189724 0.00000000000000 14.007 > 7 12 N 0.68241693810276 0.00000000000000 0.00000000000000 14.007 > 8 13 N 0.31758306189724 0.00000000000000 0.00000000000000 14.007 > 9 14 N 0.00000000000000 0.00000000000000 0.68241693810276 14.007 > 10 15 N 0.50000000000000 0.18241693810276 0.50000000000000 14.007 > 5 16 N 0.50000000000000 0.50000000000000 0.81758306189724 14.007 > 6 17 N 0.50000000000000 0.81758306189724 0.50000000000000 14.007 > 7 18 N 0.18241693810276 0.50000000000000 0.50000000000000 14.007 > 8 19 N 0.81758306189724 0.50000000000000 0.50000000000000 14.007 > 9 20 N 0.50000000000000 0.50000000000000 0.18241693810276 14.007 > 10 *21 Sr 0.25000000000000 0.25000000000000 0.75000000000000 87.620 > 11 22 Sr 0.75000000000000 0.25000000000000 0.75000000000000 87.620 > 12 23 Sr 0.25000000000000 0.75000000000000 0.75000000000000 87.620 > 13 24 Sr 0.25000000000000 0.25000000000000 0.25000000000000 87.620 > 14 25 Sr 0.75000000000000 0.75000000000000 0.25000000000000 87.620 > 11 26 Sr 0.25000000000000 0.75000000000000 0.25000000000000 87.620 > 12 27 Sr 0.75000000000000 0.25000000000000 0.25000000000000 87.620 > 13 28 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3034890 0.0000000 0.0000000 0.0000000 4.3034890 0.0000000 0.0000000 0.0000000 4.3034890 -------------------------- Born effective charges -------------------------- 1 Li 1.3630383 0.0000000 0.0000000 0.0000000 1.3630383 0.0000000 0.0000000 0.0000000 1.3630383 2 B -0.4499965 0.0000000 0.0000000 0.0000000 -0.4499965 0.0000000 0.0000000 0.0000000 2.9625992 3 B -0.4499965 0.0000000 0.0000000 0.0000000 2.9625992 0.0000000 0.0000000 0.0000000 -0.4499965 4 B 2.9625992 0.0000000 0.0000000 0.0000000 -0.4499965 0.0000000 0.0000000 0.0000000 -0.4499965 5 N -1.8744227 0.0000000 0.0000000 0.0000000 -2.9475534 0.0000000 0.0000000 0.0000000 -1.8744227 6 N -1.8744227 0.0000000 0.0000000 0.0000000 -1.8744227 0.0000000 0.0000000 0.0000000 -2.9475534 7 N -1.8744227 0.0000000 0.0000000 0.0000000 -2.9475534 0.0000000 0.0000000 0.0000000 -1.8744227 8 N -2.9475534 0.0000000 0.0000000 0.0000000 -1.8744227 0.0000000 0.0000000 0.0000000 -1.8744227 9 N -2.9475534 0.0000000 0.0000000 0.0000000 -1.8744227 0.0000000 0.0000000 0.0000000 -1.8744227 10 N -1.8744227 0.0000000 0.0000000 0.0000000 -1.8744227 0.0000000 0.0000000 0.0000000 -2.9475534 11 Sr 2.4917883 -0.0772301 0.0772301 -0.0772301 2.4917883 0.0772301 0.0772301 0.0772301 2.4917883 12 Sr 2.4917883 0.0772301 -0.0772301 0.0772301 2.4917883 0.0772301 -0.0772301 0.0772301 2.4917883 13 Sr 2.4917883 0.0772301 0.0772301 0.0772301 2.4917883 -0.0772301 0.0772301 -0.0772301 2.4917883 14 Sr 2.4917883 -0.0772301 -0.0772301 -0.0772301 2.4917883 -0.0772301 -0.0772301 -0.0772301 2.4917883 ---------------------------------------------------------------------------- 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: 73 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 (yy) -0.00000000 (yy) 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: 73 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 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:28:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:28:20]------------------------- 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 -3.696317680000002 3.696317680000002 3.696317680000002 b 3.696317680000002 -3.696317680000002 3.696317680000002 c 3.696317680000002 3.696317680000002 -3.696317680000002 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 2 B 0.50000000000000 0.50000000000000 0.00000000000000 10.811 3 B 0.50000000000000 0.00000000000000 0.50000000000000 10.811 4 B 0.00000000000000 0.50000000000000 0.50000000000000 10.811 5 N 0.68241693810276 0.00000000000000 0.68241693810276 14.007 6 N 0.31758306189724 0.31758306189724 0.00000000000000 14.007 7 N 0.31758306189724 0.00000000000000 0.31758306189724 14.007 8 N 0.00000000000000 0.68241693810276 0.68241693810276 14.007 9 N 0.00000000000000 0.31758306189724 0.31758306189724 14.007 10 N 0.68241693810276 0.68241693810276 0.00000000000000 14.007 11 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 12 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 13 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 14 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.392635360000003 0.000000000000000 0.000000000000000 b 0.000000000000000 7.392635360000003 0.000000000000000 c 0.000000000000000 0.000000000000000 7.392635360000003 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 0.00000000000000 0.50000000000000 10.811 > 3 4 B 0.00000000000000 0.50000000000000 0.00000000000000 10.811 > 4 5 B 0.50000000000000 0.00000000000000 0.00000000000000 10.811 > 5 6 B 0.50000000000000 0.50000000000000 0.00000000000000 10.811 > 3 7 B 0.50000000000000 0.00000000000000 0.50000000000000 10.811 > 4 8 B 0.00000000000000 0.50000000000000 0.50000000000000 10.811 > 5 9 N 0.00000000000000 0.68241693810276 0.00000000000000 14.007 > 9 10 N 0.00000000000000 0.00000000000000 0.31758306189724 14.007 > 10 11 N 0.00000000000000 0.31758306189724 0.00000000000000 14.007 > 11 12 N 0.68241693810276 0.00000000000000 0.00000000000000 14.007 > 12 13 N 0.31758306189724 0.00000000000000 0.00000000000000 14.007 > 13 14 N 0.00000000000000 0.00000000000000 0.68241693810276 14.007 > 14 15 N 0.50000000000000 0.18241693810276 0.50000000000000 14.007 > 9 16 N 0.50000000000000 0.50000000000000 0.81758306189724 14.007 > 10 17 N 0.50000000000000 0.81758306189724 0.50000000000000 14.007 > 11 18 N 0.18241693810276 0.50000000000000 0.50000000000000 14.007 > 12 19 N 0.81758306189724 0.50000000000000 0.50000000000000 14.007 > 13 20 N 0.50000000000000 0.50000000000000 0.18241693810276 14.007 > 14 21 Sr 0.25000000000000 0.25000000000000 0.75000000000000 87.620 > 21 22 Sr 0.75000000000000 0.25000000000000 0.75000000000000 87.620 > 22 23 Sr 0.25000000000000 0.75000000000000 0.75000000000000 87.620 > 23 24 Sr 0.25000000000000 0.25000000000000 0.25000000000000 87.620 > 24 25 Sr 0.75000000000000 0.75000000000000 0.25000000000000 87.620 > 21 26 Sr 0.25000000000000 0.75000000000000 0.25000000000000 87.620 > 22 27 Sr 0.75000000000000 0.25000000000000 0.25000000000000 87.620 > 23 28 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3034890 0.0000000 0.0000000 0.0000000 4.3034890 0.0000000 0.0000000 0.0000000 4.3034890 -------------------------- Born effective charges -------------------------- 1 Li 1.3630383 0.0000000 0.0000000 0.0000000 1.3630383 0.0000000 0.0000000 0.0000000 1.3630383 2 B -0.4499965 0.0000000 0.0000000 0.0000000 -0.4499965 0.0000000 0.0000000 0.0000000 2.9625992 3 B -0.4499965 0.0000000 0.0000000 0.0000000 2.9625992 0.0000000 0.0000000 0.0000000 -0.4499965 4 B 2.9625992 0.0000000 0.0000000 0.0000000 -0.4499965 0.0000000 0.0000000 0.0000000 -0.4499965 5 N -1.8744227 0.0000000 0.0000000 0.0000000 -2.9475534 0.0000000 0.0000000 0.0000000 -1.8744227 6 N -1.8744227 0.0000000 0.0000000 0.0000000 -1.8744227 0.0000000 0.0000000 0.0000000 -2.9475534 7 N -1.8744227 0.0000000 0.0000000 0.0000000 -2.9475534 0.0000000 0.0000000 0.0000000 -1.8744227 8 N -2.9475534 0.0000000 0.0000000 0.0000000 -1.8744227 0.0000000 0.0000000 0.0000000 -1.8744227 9 N -2.9475534 0.0000000 0.0000000 0.0000000 -1.8744227 0.0000000 0.0000000 0.0000000 -1.8744227 10 N -1.8744227 0.0000000 0.0000000 0.0000000 -1.8744227 0.0000000 0.0000000 0.0000000 -2.9475534 11 Sr 2.4917883 -0.0772301 0.0772301 -0.0772301 2.4917883 0.0772301 0.0772301 0.0772301 2.4917883 12 Sr 2.4917883 0.0772301 -0.0772301 0.0772301 2.4917883 0.0772301 -0.0772301 0.0772301 2.4917883 13 Sr 2.4917883 0.0772301 0.0772301 0.0772301 2.4917883 -0.0772301 0.0772301 -0.0772301 2.4917883 14 Sr 2.4917883 -0.0772301 -0.0772301 -0.0772301 2.4917883 -0.0772301 -0.0772301 -0.0772301 2.4917883 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, 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[ 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: -0.00000063 (yyy) -0.00000063 (yyy) -0.00000063 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:28:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:28:22]------------------------- 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 -3.696317680000002 3.696317680000002 3.696317680000002 b 3.696317680000002 -3.696317680000002 3.696317680000002 c 3.696317680000002 3.696317680000002 -3.696317680000002 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 2 B 0.50000000000000 0.50000000000000 0.00000000000000 10.811 3 B 0.50000000000000 0.00000000000000 0.50000000000000 10.811 4 B 0.00000000000000 0.50000000000000 0.50000000000000 10.811 5 N 0.68241693810276 0.00000000000000 0.68241693810276 14.007 6 N 0.31758306189724 0.31758306189724 0.00000000000000 14.007 7 N 0.31758306189724 0.00000000000000 0.31758306189724 14.007 8 N 0.00000000000000 0.68241693810276 0.68241693810276 14.007 9 N 0.00000000000000 0.31758306189724 0.31758306189724 14.007 10 N 0.68241693810276 0.68241693810276 0.00000000000000 14.007 11 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 12 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 13 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 14 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.392635360000003 0.000000000000000 0.000000000000000 b 0.000000000000000 7.392635360000003 0.000000000000000 c 0.000000000000000 0.000000000000000 7.392635360000003 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 0.00000000000000 0.50000000000000 10.811 > 3 4 B 0.00000000000000 0.50000000000000 0.00000000000000 10.811 > 4 5 B 0.50000000000000 0.00000000000000 0.00000000000000 10.811 > 5 6 B 0.50000000000000 0.50000000000000 0.00000000000000 10.811 > 3 7 B 0.50000000000000 0.00000000000000 0.50000000000000 10.811 > 4 8 B 0.00000000000000 0.50000000000000 0.50000000000000 10.811 > 5 9 N 0.00000000000000 0.68241693810276 0.00000000000000 14.007 > 9 10 N 0.00000000000000 0.00000000000000 0.31758306189724 14.007 > 10 11 N 0.00000000000000 0.31758306189724 0.00000000000000 14.007 > 11 12 N 0.68241693810276 0.00000000000000 0.00000000000000 14.007 > 12 13 N 0.31758306189724 0.00000000000000 0.00000000000000 14.007 > 13 14 N 0.00000000000000 0.00000000000000 0.68241693810276 14.007 > 14 15 N 0.50000000000000 0.18241693810276 0.50000000000000 14.007 > 9 16 N 0.50000000000000 0.50000000000000 0.81758306189724 14.007 > 10 17 N 0.50000000000000 0.81758306189724 0.50000000000000 14.007 > 11 18 N 0.18241693810276 0.50000000000000 0.50000000000000 14.007 > 12 19 N 0.81758306189724 0.50000000000000 0.50000000000000 14.007 > 13 20 N 0.50000000000000 0.50000000000000 0.18241693810276 14.007 > 14 21 Sr 0.25000000000000 0.25000000000000 0.75000000000000 87.620 > 21 22 Sr 0.75000000000000 0.25000000000000 0.75000000000000 87.620 > 22 23 Sr 0.25000000000000 0.75000000000000 0.75000000000000 87.620 > 23 24 Sr 0.25000000000000 0.25000000000000 0.25000000000000 87.620 > 24 25 Sr 0.75000000000000 0.75000000000000 0.25000000000000 87.620 > 21 26 Sr 0.25000000000000 0.75000000000000 0.25000000000000 87.620 > 22 27 Sr 0.75000000000000 0.25000000000000 0.25000000000000 87.620 > 23 28 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.3034890 0.0000000 0.0000000 0.0000000 4.3034890 0.0000000 0.0000000 0.0000000 4.3034890 -------------------------- Born effective charges -------------------------- 1 Li 1.3630383 0.0000000 0.0000000 0.0000000 1.3630383 0.0000000 0.0000000 0.0000000 1.3630383 2 B -0.4499965 0.0000000 0.0000000 0.0000000 -0.4499965 0.0000000 0.0000000 0.0000000 2.9625992 3 B -0.4499965 0.0000000 0.0000000 0.0000000 2.9625992 0.0000000 0.0000000 0.0000000 -0.4499965 4 B 2.9625992 0.0000000 0.0000000 0.0000000 -0.4499965 0.0000000 0.0000000 0.0000000 -0.4499965 5 N -1.8744227 0.0000000 0.0000000 0.0000000 -2.9475534 0.0000000 0.0000000 0.0000000 -1.8744227 6 N -1.8744227 0.0000000 0.0000000 0.0000000 -1.8744227 0.0000000 0.0000000 0.0000000 -2.9475534 7 N -1.8744227 0.0000000 0.0000000 0.0000000 -2.9475534 0.0000000 0.0000000 0.0000000 -1.8744227 8 N -2.9475534 0.0000000 0.0000000 0.0000000 -1.8744227 0.0000000 0.0000000 0.0000000 -1.8744227 9 N -2.9475534 0.0000000 0.0000000 0.0000000 -1.8744227 0.0000000 0.0000000 0.0000000 -1.8744227 10 N -1.8744227 0.0000000 0.0000000 0.0000000 -1.8744227 0.0000000 0.0000000 0.0000000 -2.9475534 11 Sr 2.4917883 -0.0772301 0.0772301 -0.0772301 2.4917883 0.0772301 0.0772301 0.0772301 2.4917883 12 Sr 2.4917883 0.0772301 -0.0772301 0.0772301 2.4917883 0.0772301 -0.0772301 0.0772301 2.4917883 13 Sr 2.4917883 0.0772301 0.0772301 0.0772301 2.4917883 -0.0772301 0.0772301 -0.0772301 2.4917883 14 Sr 2.4917883 -0.0772301 -0.0772301 -0.0772301 2.4917883 -0.0772301 -0.0772301 -0.0772301 2.4917883 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000063 (yyy) -0.00000063 (yyy) -0.00000063 (yyy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 10 10 10 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.71, Number of G-points: 321, Lambda: 0.15 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 47 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.088 ( 0.000 0.000 0.000) 0.000 2.088 ( 0.000 0.000 0.000) 0.000 2.088 ( 0.000 0.000 0.000) 0.000 2.649 ( 0.000 0.000 0.000) 0.000 2.649 ( 0.000 0.000 0.000) 0.000 3.163 ( 0.000 0.000 0.000) 0.000 4.077 ( 0.000 0.000 0.000) 0.000 4.077 ( 0.000 0.000 0.000) 0.000 4.077 ( 0.000 0.000 0.000) 0.000 5.442 ( 0.000 0.000 0.000) 0.000 5.442 ( 0.000 0.000 0.000) 0.000 5.442 ( 0.000 0.000 0.000) 0.000 6.861 ( 0.000 0.000 0.000) 0.000 6.861 ( 0.000 0.000 0.000) 0.000 6.861 ( 0.000 0.000 0.000) 0.000 7.485 ( 0.000 0.000 0.000) 0.000 7.485 ( 0.000 0.000 0.000) 0.000 7.485 ( 0.000 0.000 0.000) 0.000 7.628 ( 0.000 0.000 0.000) 0.000 7.628 ( 0.000 0.000 0.000) 0.000 7.628 ( 0.000 0.000 0.000) 0.000 9.514 ( 0.000 0.000 0.000) 0.000 9.514 ( 0.000 0.000 0.000) 0.000 9.514 ( 0.000 0.000 0.000) 0.000 10.612 ( 0.000 0.000 0.000) 0.000 10.612 ( 0.000 0.000 0.000) 0.000 10.612 ( 0.000 0.000 0.000) 0.000 17.320 ( 0.000 0.000 0.000) 0.000 17.320 ( 0.000 0.000 0.000) 0.000 17.320 ( 0.000 0.000 0.000) 0.000 17.407 ( 0.000 0.000 0.000) 0.000 17.407 ( 0.000 0.000 0.000) 0.000 17.407 ( 0.000 0.000 0.000) 0.000 30.755 ( 0.000 0.000 0.000) 0.000 30.755 ( 0.000 0.000 0.000) 0.000 31.059 ( 0.000 0.000 0.000) 0.000 50.349 ( 0.000 0.000 0.000) 0.000 50.349 ( 0.000 0.000 0.000) 0.000 50.349 ( 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.637 ( 0.000 22.699 22.699) 32.101 0.802 ( 0.000 28.232 28.232) 39.927 1.066 ( 0.000 38.387 38.387) 54.287 2.127 ( 0.000 2.554 2.554) 3.612 2.269 ( 0.000 12.555 12.555) 17.756 2.646 ( 0.000 -0.193 -0.193) 0.273 2.703 ( 0.000 3.876 3.876) 5.481 3.137 ( 0.000 14.458 14.458) 20.446 3.198 ( 0.000 2.664 2.664) 3.767 4.061 ( 0.000 -1.300 -1.300) 1.839 4.082 ( 0.000 0.292 0.292) 0.413 4.163 ( 0.000 5.961 5.961) 8.430 5.412 ( 0.000 -2.187 -2.187) 3.093 5.491 ( 0.000 3.643 3.643) 5.152 6.022 ( 0.000 -1.796 -1.796) 2.540 6.861 ( 0.000 0.093 0.093) 0.132 6.876 ( 0.000 0.801 0.801) 1.132 7.410 ( 0.000 -4.778 -4.778) 6.757 7.429 ( 0.000 -2.401 -2.401) 3.396 7.511 ( 0.000 1.904 1.904) 2.693 7.619 ( 0.000 -0.549 -0.549) 0.777 7.682 ( 0.000 3.384 3.384) 4.786 7.700 ( 0.000 3.823 3.823) 5.407 8.357 ( 0.000 -4.532 -4.532) 6.409 9.448 ( 0.000 -4.772 -4.772) 6.748 9.478 ( 0.000 -2.700 -2.700) 3.818 10.522 ( 0.000 -6.487 -6.487) 9.173 10.531 ( 0.000 -5.796 -5.796) 8.196 10.538 ( 0.000 -5.339 -5.339) 7.550 11.725 ( 0.000 -2.654 -2.654) 3.753 17.316 ( 0.000 -0.312 -0.312) 0.442 17.321 ( 0.000 0.080 0.080) 0.114 17.400 ( 0.000 -0.477 -0.477) 0.674 17.415 ( 0.000 0.573 0.573) 0.810 17.420 ( 0.000 0.874 0.874) 1.236 17.557 ( 0.000 0.321 0.321) 0.453 30.741 ( 0.000 -0.997 -0.997) 1.410 30.753 ( 0.000 -0.110 -0.110) 0.155 31.044 ( 0.000 -1.077 -1.077) 1.523 50.361 ( 0.000 0.830 0.830) 1.173 50.382 ( 0.000 2.369 2.369) 3.350 51.310 ( 0.000 2.235 2.235) 3.161 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.206 ( 0.000 18.953 18.953) 26.804 1.506 ( 0.000 23.755 23.755) 33.594 2.053 ( 0.000 34.242 34.242) 48.425 2.198 ( 0.000 2.228 2.228) 3.151 2.640 ( 0.000 -0.262 -0.262) 0.371 2.690 ( 0.000 16.795 16.795) 23.751 2.850 ( 0.000 6.784 6.784) 9.594 3.314 ( 0.000 5.989 5.989) 8.469 3.659 ( 0.000 22.755 22.755) 32.180 4.002 ( 0.000 -3.112 -3.112) 4.401 4.092 ( 0.000 0.480 0.480) 0.679 4.364 ( 0.000 8.094 8.094) 11.446 5.325 ( 0.000 -4.132 -4.132) 5.843 5.634 ( 0.000 6.674 6.674) 9.438 5.961 ( 0.000 -2.333 -2.333) 3.299 6.871 ( 0.000 0.714 0.714) 1.010 6.882 ( 0.000 -0.629 -0.629) 0.889 7.249 ( 0.000 -6.845 -6.845) 9.680 7.406 ( 0.000 0.985 0.985) 1.392 7.576 ( 0.000 2.307 2.307) 3.262 7.607 ( 0.000 -0.112 -0.112) 0.158 7.798 ( 0.000 5.110 5.110) 7.226 7.801 ( 0.000 3.526 3.526) 4.986 8.185 ( 0.000 -7.676 -7.676) 10.856 9.265 ( 0.000 -8.531 -8.531) 12.065 9.366 ( 0.000 -5.626 -5.626) 7.957 10.284 ( 0.000 -10.475 -10.475) 14.814 10.316 ( 0.000 -9.689 -9.689) 13.702 10.337 ( 0.000 -9.126 -9.126) 12.906 11.624 ( 0.000 -4.591 -4.591) 6.493 17.301 ( 0.000 -0.860 -0.860) 1.216 17.324 ( 0.000 0.119 0.119) 0.169 17.387 ( 0.000 -0.419 -0.419) 0.593 17.436 ( 0.000 0.904 0.904) 1.278 17.450 ( 0.000 1.215 1.215) 1.718 17.570 ( 0.000 0.653 0.653) 0.924 30.704 ( 0.000 -1.620 -1.620) 2.291 30.751 ( 0.000 0.005 0.005) 0.007 31.003 ( 0.000 -1.932 -1.932) 2.732 50.391 ( 0.000 1.326 1.326) 1.875 50.469 ( 0.000 3.832 3.832) 5.420 51.392 ( 0.000 3.615 3.615) 5.112 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.644 ( 0.000 13.199 13.199) 18.666 2.090 ( 0.000 19.459 19.459) 27.519 2.232 ( 0.000 0.259 0.259) 0.366 2.631 ( 0.000 -0.409 -0.409) 0.578 2.907 ( 0.000 28.691 28.691) 40.576 3.057 ( 0.000 8.291 8.291) 11.725 3.075 ( 0.000 9.902 9.902) 14.004 3.512 ( 0.000 8.238 8.238) 11.651 3.889 ( 0.000 -5.232 -5.232) 7.400 4.124 ( 0.000 2.388 2.388) 3.378 4.268 ( 0.000 19.097 19.097) 27.007 4.567 ( 0.000 7.227 7.227) 10.220 5.197 ( 0.000 -5.063 -5.063) 7.160 5.834 ( 0.000 7.577 7.577) 10.715 5.934 ( 0.000 1.522 1.522) 2.152 6.852 ( 0.000 -1.084 -1.084) 1.533 6.900 ( 0.000 1.256 1.256) 1.776 7.059 ( 0.000 -6.775 -6.775) 9.581 7.468 ( 0.000 3.035 3.035) 4.292 7.551 ( 0.000 -6.693 -6.693) 9.466 7.629 ( 0.000 2.025 2.025) 2.864 7.887 ( 0.000 2.800 2.800) 3.959 7.952 ( 0.000 6.012 6.012) 8.502 8.020 ( 0.000 -2.150 -2.150) 3.041 9.007 ( 0.000 -10.021 -10.021) 14.172 9.168 ( 0.000 -8.997 -8.997) 12.723 9.999 ( 0.000 -9.680 -9.680) 13.689 10.036 ( 0.000 -10.346 -10.346) 14.632 10.070 ( 0.000 -10.075 -10.075) 14.249 11.490 ( 0.000 -5.005 -5.005) 7.078 17.272 ( 0.000 -1.166 -1.166) 1.649 17.327 ( 0.000 0.106 0.106) 0.150 17.380 ( 0.000 -0.116 -0.116) 0.163 17.461 ( 0.000 0.878 0.878) 1.241 17.480 ( 0.000 0.937 0.937) 1.325 17.591 ( 0.000 0.858 0.858) 1.213 30.659 ( 0.000 -1.628 -1.628) 2.302 30.756 ( 0.000 0.452 0.452) 0.639 30.943 ( 0.000 -2.386 -2.386) 3.375 50.428 ( 0.000 1.305 1.305) 1.845 50.576 ( 0.000 3.832 3.832) 5.420 51.493 ( 0.000 3.612 3.612) 5.109 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.914 ( 0.000 6.767 6.767) 9.570 2.219 ( 0.000 -1.012 -1.012) 1.431 2.557 ( 0.000 14.806 14.806) 20.939 2.622 ( 0.000 -0.179 -0.179) 0.253 3.179 ( 0.000 -1.777 -1.777) 2.513 3.287 ( 0.000 8.547 8.547) 12.088 3.596 ( 0.000 21.942 21.942) 31.031 3.722 ( 0.000 6.397 6.397) 9.047 3.723 ( 0.000 -6.968 -6.968) 9.855 4.222 ( 0.000 4.027 4.027) 5.695 4.451 ( 0.000 -3.636 -3.636) 5.141 4.851 ( 0.000 10.249 10.249) 14.495 5.071 ( 0.000 -3.879 -3.879) 5.486 6.008 ( 0.000 4.727 4.727) 6.684 6.114 ( 0.000 12.284 12.284) 17.372 6.844 ( 0.000 0.560 0.560) 0.792 6.905 ( 0.000 -4.233 -4.233) 5.986 6.929 ( 0.000 0.784 0.784) 1.109 7.208 ( 0.000 -16.630 -16.630) 23.518 7.541 ( 0.000 1.989 1.989) 2.814 7.720 ( 0.000 4.230 4.230) 5.983 7.950 ( 0.000 1.699 1.699) 2.402 8.063 ( 0.000 3.200 3.200) 4.526 8.103 ( 0.000 4.619 4.619) 6.532 8.759 ( 0.000 -7.442 -7.442) 10.525 8.903 ( 0.000 -9.462 -9.462) 13.381 9.792 ( 0.000 -7.004 -7.004) 9.905 9.796 ( 0.000 -5.036 -5.036) 7.121 9.828 ( 0.000 -7.085 -7.085) 10.020 11.372 ( 0.000 -3.338 -3.338) 4.721 17.244 ( 0.000 -0.798 -0.798) 1.129 17.329 ( 0.000 0.060 0.060) 0.085 17.379 ( 0.000 0.005 0.005) 0.007 17.481 ( 0.000 0.530 0.530) 0.750 17.499 ( 0.000 0.451 0.451) 0.637 17.613 ( 0.000 0.625 0.625) 0.885 30.622 ( 0.000 -1.010 -1.010) 1.429 30.778 ( 0.000 1.149 1.149) 1.625 30.878 ( 0.000 -2.349 -2.349) 3.322 50.457 ( 0.000 0.796 0.796) 1.126 50.663 ( 0.000 2.368 2.368) 3.350 51.575 ( 0.000 2.231 2.231) 3.156 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.009 ( 0.000 -0.000 -0.000) 0.000 2.198 ( 0.000 0.000 0.000) 0.000 2.620 ( 0.000 -0.000 -0.000) 0.000 2.816 ( 0.000 0.000 0.000) 0.000 3.089 ( 0.000 -0.000 -0.000) 0.000 3.492 ( 0.000 0.000 0.000) 0.000 3.539 ( 0.000 -0.000 -0.000) 0.000 3.816 ( 0.000 0.000 0.000) 0.000 3.995 ( 0.000 0.000 0.000) 0.000 4.285 ( 0.000 0.000 0.000) 0.000 4.293 ( 0.000 0.000 0.000) 0.000 4.988 ( 0.000 -0.000 -0.000) 0.000 5.013 ( 0.000 0.000 0.000) 0.000 6.073 ( 0.000 0.000 0.000) 0.000 6.432 ( 0.000 0.000 0.000) 0.000 6.841 ( 0.000 0.000 0.000) 0.000 6.846 ( 0.000 0.000 0.000) 0.000 6.859 ( 0.000 0.000 0.000) 0.000 6.940 ( 0.000 0.000 0.000) 0.000 7.568 ( 0.000 0.000 0.000) 0.000 7.796 ( 0.000 0.000 0.000) 0.000 7.973 ( 0.000 0.000 0.000) 0.000 8.116 ( 0.000 0.000 0.000) 0.000 8.171 ( 0.000 0.000 0.000) 0.000 8.650 ( 0.000 0.000 0.000) 0.000 8.751 ( 0.000 0.000 0.000) 0.000 9.692 ( 0.000 0.000 0.000) 0.000 9.725 ( 0.000 0.000 0.000) 0.000 9.728 ( 0.000 0.000 0.000) 0.000 11.325 ( 0.000 0.000 0.000) 0.000 17.233 ( 0.000 0.000 0.000) 0.000 17.330 ( 0.000 0.000 0.000) 0.000 17.379 ( 0.000 0.000 0.000) 0.000 17.488 ( 0.000 0.000 0.000) 0.000 17.505 ( 0.000 0.000 0.000) 0.000 17.622 ( 0.000 0.000 0.000) 0.000 30.608 ( 0.000 0.000 0.000) 0.000 30.814 ( 0.000 0.000 0.000) 0.000 30.824 ( 0.000 0.000 0.000) 0.000 50.468 ( 0.000 0.000 0.000) 0.000 50.696 ( 0.000 0.000 0.000) 0.000 51.606 ( 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( 18.641 18.641 21.547) 34.048 1.230 ( 19.726 19.726 20.888) 34.850 1.786 ( 11.681 11.681 45.318) 48.235 2.325 ( 10.443 10.443 3.665) 15.217 2.455 ( 12.998 12.998 11.680) 21.779 2.652 ( 5.114 5.114 -3.359) 7.975 2.797 ( 0.530 0.530 9.021) 9.052 3.255 ( 0.505 0.505 7.727) 7.760 3.515 ( 10.187 10.187 26.904) 30.519 4.000 ( -2.988 -2.988 -2.717) 5.024 4.118 ( 5.119 5.119 -3.320) 7.965 4.298 ( 0.419 0.419 13.310) 13.323 5.433 ( 3.797 3.797 -4.344) 6.907 5.492 ( 5.608 5.608 -3.600) 8.710 5.992 ( -6.514 -6.514 4.489) 10.248 6.869 ( 0.386 0.386 -0.455) 0.710 6.878 ( 0.329 0.329 -0.378) 0.599 7.285 ( -5.710 -5.710 -5.128) 9.565 7.434 ( 2.654 2.654 -2.770) 4.665 7.521 ( -0.174 -0.174 2.350) 2.363 7.636 ( 5.333 5.333 -2.426) 7.922 7.756 ( 0.498 0.498 6.408) 6.447 7.778 ( 2.037 2.037 5.018) 5.786 8.236 ( -3.837 -3.837 -9.109) 10.603 9.352 ( -5.292 -5.292 -6.090) 9.649 9.373 ( -4.789 -4.789 -5.804) 8.919 10.303 ( -9.001 -9.001 -12.288) 17.692 10.396 ( -3.909 -3.909 -10.785) 12.119 10.451 ( -4.112 -4.112 -5.562) 8.046 11.650 ( -1.115 -1.115 -6.982) 7.158 17.313 ( -0.592 -0.592 -0.006) 0.838 17.314 ( -0.510 -0.510 -0.132) 0.734 17.385 ( -0.944 -0.944 -0.504) 1.428 17.436 ( 1.078 1.078 0.954) 1.798 17.442 ( 1.117 1.117 1.360) 2.084 17.565 ( 0.570 0.570 0.269) 0.849 30.727 ( -1.085 -1.085 -0.702) 1.688 30.740 ( -0.910 -0.910 -0.019) 1.287 31.016 ( -1.097 -1.097 -1.931) 2.477 50.401 ( -0.013 -0.013 3.374) 3.375 50.421 ( 0.382 0.382 4.351) 4.384 51.368 ( 4.480 4.480 1.630) 6.542 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.621 ( 20.960 12.201 16.123) 29.123 1.832 ( 6.495 24.758 17.391) 30.945 2.339 ( 14.156 1.563 5.127) 15.137 2.543 ( 3.402 20.280 13.749) 24.737 2.704 ( 12.631 5.734 3.818) 14.388 2.930 ( 0.660 9.595 23.011) 24.940 2.962 ( 1.224 10.069 10.169) 14.363 3.413 ( -1.308 3.614 11.071) 11.720 3.911 ( -4.686 -3.852 -3.606) 7.057 4.077 ( 7.308 14.446 27.052) 31.526 4.125 ( 5.949 4.444 -3.310) 8.130 4.496 ( -2.695 0.353 13.611) 13.880 5.336 ( 11.392 -3.718 -6.411) 13.591 5.601 ( -1.966 18.067 -7.519) 19.668 5.991 ( -3.872 -7.272 10.361) 13.237 6.859 ( -0.707 -0.817 -1.484) 1.836 6.871 ( -1.339 0.506 -0.166) 1.440 7.121 ( -4.742 -6.855 -6.223) 10.402 7.450 ( 4.996 4.050 -1.377) 6.577 7.570 ( 0.067 3.107 1.099) 3.297 7.680 ( 7.682 0.986 0.177) 7.747 7.853 ( 0.287 2.646 2.983) 3.998 7.885 ( 0.955 4.059 5.464) 6.873 8.042 ( -3.329 -4.077 -7.954) 9.538 9.131 ( -2.865 -10.896 -8.698) 14.233 9.211 ( -7.554 -5.408 -9.023) 12.951 9.977 ( -12.046 -10.941 -14.823) 22.012 10.160 ( -1.646 -5.610 -13.660) 14.858 10.292 ( 2.371 -9.118 -3.517) 10.057 11.517 ( -2.318 -2.362 -8.626) 9.239 17.291 ( -0.043 -1.634 -0.502) 1.710 17.313 ( -1.616 -0.048 0.051) 1.618 17.368 ( -1.706 -0.683 -0.265) 1.857 17.465 ( 1.765 1.089 1.078) 2.337 17.479 ( 1.599 1.233 1.373) 2.442 17.580 ( 0.325 0.952 0.427) 1.093 30.690 ( -0.019 -2.631 -0.526) 2.683 30.738 ( -1.958 0.128 0.275) 1.981 30.965 ( -1.169 -1.970 -2.425) 3.336 50.436 ( 0.917 -1.483 3.851) 4.228 50.511 ( -2.455 2.446 5.124) 6.186 51.464 ( 4.958 5.801 1.780) 7.836 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.940 ( 18.347 9.467 8.967) 22.509 2.319 ( 11.049 3.128 -1.171) 11.543 2.353 ( 6.422 16.233 11.791) 21.067 2.698 ( 10.682 2.063 0.128) 10.880 3.030 ( 2.578 20.730 -3.214) 21.136 3.160 ( -1.065 8.710 7.352) 11.448 3.457 ( 1.154 3.037 34.869) 35.020 3.619 ( -2.148 4.443 9.115) 10.366 3.800 ( -3.363 -5.761 -2.558) 7.145 4.142 ( 0.634 6.044 -2.123) 6.437 4.501 ( 1.141 -2.224 11.330) 11.603 4.706 ( -3.128 6.362 15.542) 17.082 5.200 ( 11.516 -3.124 -5.738) 13.240 5.771 ( -0.434 22.586 -6.399) 23.479 6.092 ( -0.227 -2.008 13.328) 13.481 6.832 ( -1.259 -0.423 -0.367) 1.378 6.880 ( -3.446 0.986 -0.606) 3.635 6.953 ( -3.444 -5.630 -5.137) 8.363 7.404 ( 5.719 -3.675 -14.618) 16.122 7.593 ( 4.506 -5.452 4.129) 8.190 7.661 ( 1.277 4.706 1.309) 5.049 7.920 ( 1.211 5.199 0.567) 5.368 8.007 ( -0.531 4.687 2.598) 5.386 8.042 ( 1.198 4.175 4.975) 6.604 8.855 ( -3.323 -10.317 -9.558) 14.451 8.981 ( -5.956 -7.368 -11.453) 14.864 9.647 ( -15.873 -9.071 -12.322) 22.048 9.905 ( 1.104 -3.916 -13.199) 13.812 10.138 ( 9.901 -10.689 1.449) 14.642 11.371 ( -4.459 -1.850 -7.980) 9.327 17.261 ( -0.005 -1.618 -0.512) 1.697 17.313 ( -1.951 -0.076 0.121) 1.956 17.360 ( -2.319 -0.302 0.003) 2.338 17.492 ( 2.183 0.755 0.907) 2.481 17.508 ( 2.063 0.694 0.845) 2.335 17.600 ( 0.013 1.079 0.431) 1.162 30.649 ( 0.237 -2.645 0.018) 2.656 30.751 ( -1.938 0.762 0.929) 2.280 30.901 ( -1.324 -2.402 -2.486) 3.702 50.465 ( 0.369 -1.682 3.474) 3.877 50.608 ( -3.450 1.765 4.452) 5.902 51.560 ( 5.018 5.181 0.953) 7.276 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.122 ( 19.088 6.125 2.503) 20.202 2.260 ( 10.323 -0.320 -4.465) 11.252 2.699 ( 8.684 3.449 1.565) 9.474 2.761 ( 6.143 9.758 9.370) 14.858 3.050 ( 1.551 5.292 -15.457) 16.412 3.389 ( -0.600 9.942 7.066) 12.212 3.600 ( -0.504 -5.004 -8.270) 9.679 3.812 ( -3.328 -2.435 8.556) 9.498 3.942 ( -0.822 5.418 25.093) 25.684 4.188 ( -3.585 2.473 -4.124) 5.998 4.434 ( -3.092 -15.185 4.184) 16.051 4.920 ( -6.585 1.104 5.384) 8.578 5.126 ( 14.241 0.214 -2.065) 14.391 5.998 ( 1.499 14.826 -3.774) 15.372 6.299 ( 0.790 11.461 7.360) 13.644 6.832 ( -2.134 -0.167 -1.805) 2.800 6.840 ( -2.194 -1.273 -2.988) 3.919 6.863 ( -5.879 -2.510 -2.466) 6.852 7.078 ( 8.880 -10.250 -7.772) 15.631 7.613 ( 4.340 -1.794 3.299) 5.739 7.762 ( -0.329 4.489 1.609) 4.780 7.979 ( 2.338 1.805 0.521) 2.999 8.099 ( 1.048 3.817 0.907) 4.061 8.149 ( 0.648 3.468 1.416) 3.801 8.641 ( -4.288 -3.693 -5.882) 8.163 8.756 ( -3.229 -3.389 -7.760) 9.063 9.437 ( -19.474 -3.382 -5.079) 20.408 9.732 ( 3.241 1.385 -8.568) 9.265 10.054 ( 15.289 -9.533 6.430) 19.131 11.273 ( -6.233 1.009 -5.049) 8.084 17.239 ( -0.020 -0.974 0.108) 0.980 17.314 ( -2.103 -0.110 0.132) 2.110 17.358 ( -2.602 -0.146 0.094) 2.608 17.508 ( 2.427 0.146 0.486) 2.479 17.521 ( 2.194 0.201 0.252) 2.217 17.616 ( -0.101 0.675 -0.010) 0.683 30.624 ( 0.349 -1.963 0.952) 2.210 30.784 ( -1.713 1.494 1.679) 2.826 30.837 ( -1.574 -2.286 -2.109) 3.486 50.482 ( -0.045 -2.119 2.789) 3.503 50.668 ( -3.946 -0.178 2.560) 4.707 51.619 ( 5.010 3.293 -0.950) 6.070 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.093 ( 14.658 14.658 10.659) 23.309 2.143 ( 16.099 16.099 10.348) 25.008 2.501 ( 10.010 10.010 -8.875) 16.708 2.704 ( 12.269 12.269 3.278) 17.658 2.944 ( 11.196 11.196 3.641) 16.247 3.054 ( 1.967 1.967 7.112) 7.636 3.441 ( 3.380 3.380 35.158) 35.481 3.573 ( -0.555 -0.555 13.407) 13.430 3.805 ( -5.206 -5.206 -1.386) 7.492 4.106 ( 3.596 3.596 -6.448) 8.212 4.532 ( 6.383 6.383 20.653) 22.540 4.631 ( -5.712 -5.712 13.525) 15.754 5.443 ( 9.185 9.185 -6.697) 14.615 5.467 ( 8.950 8.950 -7.911) 14.926 6.106 ( -1.414 -1.414 11.146) 11.324 6.833 ( -1.429 -1.429 -1.024) 2.265 6.838 ( -1.401 -1.401 -0.258) 1.999 6.967 ( -5.377 -5.377 -5.876) 9.610 7.465 ( 4.122 4.122 -7.920) 9.834 7.611 ( 3.995 3.995 0.215) 5.654 7.766 ( -3.368 -3.368 -5.497) 7.273 7.819 ( 6.366 6.366 2.852) 9.444 7.970 ( 2.876 2.876 4.031) 5.727 8.024 ( 1.961 1.961 4.346) 5.156 8.937 ( -8.056 -8.056 -12.556) 16.954 8.954 ( -7.863 -7.863 -8.749) 14.149 9.604 ( -13.247 -13.247 -13.648) 23.178 9.941 ( -1.313 -1.313 -14.683) 14.799 10.291 ( -1.278 -1.278 2.741) 3.283 11.343 ( -3.557 -3.557 -10.507) 11.650 17.281 ( -1.024 -1.024 -0.603) 1.568 17.291 ( -1.194 -1.194 0.420) 1.740 17.343 ( -1.566 -1.566 0.033) 2.215 17.503 ( 1.714 1.714 0.886) 2.581 17.521 ( 1.600 1.600 1.226) 2.574 17.591 ( 0.652 0.652 0.198) 0.943 30.684 ( -1.509 -1.509 0.617) 2.221 30.719 ( -1.100 -1.100 0.744) 1.724 30.908 ( -2.110 -2.110 -2.558) 3.931 50.496 ( -1.358 -1.358 4.494) 4.887 50.553 ( -1.362 -1.362 5.366) 5.701 51.561 ( 6.697 6.697 0.323) 9.476 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.289 ( 18.416 6.557 1.886) 19.640 2.443 ( 16.890 8.708 -6.474) 20.075 2.567 ( 9.218 18.931 2.068) 21.158 2.846 ( 10.771 8.740 -4.226) 14.500 3.058 ( 9.184 2.493 -1.780) 9.682 3.232 ( -1.568 9.606 6.054) 11.463 3.663 ( -0.064 -5.259 2.015) 5.632 3.777 ( -6.433 -2.072 8.474) 10.839 3.879 ( -0.141 2.103 17.721) 17.846 4.114 ( -3.827 0.143 8.661) 9.470 4.611 ( -2.152 -15.535 6.979) 17.166 4.788 ( -10.797 0.623 7.839) 13.357 5.375 ( 23.161 1.136 -3.627) 23.471 5.717 ( 2.072 26.812 -2.874) 27.045 6.227 ( 2.017 3.683 3.174) 5.263 6.803 ( -2.494 -0.677 -0.695) 2.676 6.814 ( -2.984 -1.401 -2.119) 3.918 6.836 ( -4.111 -3.569 -4.039) 6.778 7.315 ( 6.986 -5.355 -8.255) 12.068 7.675 ( 0.817 5.263 -0.571) 5.357 7.716 ( 3.961 -1.345 2.846) 5.059 7.962 ( 3.510 7.090 2.057) 8.174 8.059 ( 2.647 3.880 1.970) 5.093 8.113 ( 1.625 3.575 2.038) 4.424 8.652 ( -5.788 -7.657 -10.643) 14.332 8.743 ( -6.798 -4.903 -9.547) 12.705 9.291 ( -16.617 -11.271 -6.460) 21.093 9.755 ( 3.276 2.164 -12.596) 13.193 10.331 ( 8.390 -4.660 8.383) 12.743 11.163 ( -7.931 -1.380 -9.881) 12.746 17.255 ( -0.326 -1.494 -0.104) 1.532 17.289 ( -1.984 -0.621 0.630) 2.173 17.328 ( -2.462 -0.952 0.235) 2.651 17.533 ( 2.178 1.121 0.628) 2.529 17.548 ( 2.255 0.644 0.449) 2.388 17.603 ( 0.002 0.962 -0.117) 0.969 30.665 ( 0.324 -3.009 1.678) 3.460 30.735 ( -2.664 0.946 1.545) 3.222 30.842 ( -2.358 -2.523 -2.340) 4.171 50.520 ( -0.515 -3.544 4.426) 5.694 50.609 ( -4.816 -0.775 4.248) 6.469 51.641 ( 6.983 5.957 -1.568) 9.312 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.345 ( 13.482 4.436 -4.436) 14.870 2.433 ( 25.799 6.784 -6.784) 27.525 2.803 ( 2.926 16.651 -16.651) 23.729 2.838 ( 10.170 2.820 -2.820) 10.924 3.016 ( 10.650 -3.593 3.593) 11.800 3.396 ( -2.255 6.503 -6.503) 9.469 3.574 ( 2.946 -5.654 5.654) 8.521 3.853 ( -6.206 -6.719 6.719) 11.349 3.974 ( -6.961 5.472 -5.472) 10.408 4.299 ( -1.681 -17.617 17.617) 24.970 4.461 ( -5.087 -10.336 10.336) 15.477 4.837 ( -13.590 -3.005 3.005) 14.239 5.362 ( 24.171 2.539 -2.539) 24.436 5.935 ( 3.224 12.555 -12.555) 18.046 6.272 ( 0.820 9.381 -9.381) 13.293 6.756 ( -2.244 0.638 -0.638) 2.418 6.779 ( -2.962 0.498 -0.498) 3.044 6.797 ( -3.943 0.120 -0.120) 3.946 7.220 ( 11.362 -5.739 5.739) 13.962 7.708 ( 1.345 1.034 -1.034) 1.986 7.743 ( 0.649 0.251 -0.251) 0.740 8.027 ( 4.484 0.614 -0.614) 4.568 8.109 ( 2.141 2.839 -2.839) 4.551 8.154 ( 0.972 2.287 -2.287) 3.378 8.515 ( -4.997 1.409 -1.409) 5.379 8.625 ( -4.568 3.664 -3.664) 6.908 9.164 ( -18.976 -4.281 4.281) 19.918 9.681 ( 5.406 7.642 -7.642) 12.084 10.363 ( 13.975 -8.699 8.699) 18.619 11.078 ( -11.473 5.069 -5.069) 13.529 17.244 ( -0.296 -0.739 0.739) 1.086 17.289 ( -1.983 -0.728 0.728) 2.234 17.323 ( -2.839 -0.461 0.461) 2.913 17.547 ( 2.504 -0.046 0.046) 2.504 17.553 ( 2.321 0.279 -0.279) 2.354 17.609 ( -0.230 0.650 -0.650) 0.948 30.655 ( 0.634 -2.586 2.586) 3.712 30.779 ( -3.268 -0.455 0.455) 3.331 30.782 ( -2.036 -0.035 0.035) 2.036 50.526 ( -0.628 -4.106 4.106) 5.840 50.634 ( -5.662 -2.401 2.401) 6.602 51.672 ( 7.047 3.903 -3.903) 8.951 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.434 ( 10.832 10.832 -6.425) 16.612 2.618 ( 14.414 14.414 -7.622) 21.763 2.624 ( 15.272 15.272 -12.715) 25.062 2.899 ( 7.235 7.235 -5.205) 11.479 3.168 ( 3.858 3.858 1.862) 5.765 3.268 ( 2.408 2.408 -1.395) 3.680 3.714 ( 0.204 0.204 0.866) 0.913 3.792 ( -4.952 -4.952 9.164) 11.533 3.883 ( -5.550 -5.550 -0.531) 7.868 4.372 ( -4.157 -4.157 26.944) 27.578 4.639 ( -14.188 -14.188 6.976) 21.243 4.655 ( -8.300 -8.300 0.318) 11.742 5.628 ( 15.924 15.924 -4.872) 23.041 5.753 ( 13.451 13.451 -6.445) 20.085 6.204 ( 3.769 3.769 -10.490) 11.767 6.743 ( -1.430 -1.430 -2.085) 2.905 6.752 ( -1.758 -1.758 -1.873) 3.113 6.766 ( -1.985 -1.985 0.219) 2.816 7.403 ( 3.987 3.987 7.292) 9.218 7.622 ( -0.975 -0.975 -6.367) 6.515 7.787 ( 1.081 1.081 1.924) 2.457 8.057 ( 5.122 5.122 1.608) 7.420 8.104 ( 3.271 3.271 -2.118) 5.087 8.130 ( 1.718 1.718 -2.691) 3.626 8.484 ( -1.759 -1.759 -3.375) 4.193 8.555 ( -3.049 -3.049 -7.356) 8.527 9.062 ( -13.750 -13.750 4.395) 19.936 9.667 ( 6.762 6.762 -10.156) 13.950 10.574 ( 4.412 4.412 13.133) 14.541 10.910 ( -6.586 -6.586 -11.308) 14.650 17.247 ( -0.826 -0.826 0.270) 1.199 17.284 ( -1.128 -1.128 1.580) 2.245 17.303 ( -1.795 -1.795 0.387) 2.567 17.565 ( 1.503 1.503 0.208) 2.135 17.573 ( 1.147 1.147 -0.426) 1.677 17.598 ( 0.258 0.258 -0.661) 0.755 30.695 ( -1.530 -1.530 3.158) 3.828 30.732 ( -0.582 -0.582 1.937) 2.105 30.779 ( -2.559 -2.559 -1.910) 4.092 50.563 ( -2.834 -2.834 4.953) 6.371 50.598 ( -4.055 -4.055 3.135) 6.536 51.694 ( 6.252 6.252 -4.104) 9.748 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.722 ( 17.801 17.801 17.801) 30.833 1.722 ( 17.801 17.801 17.801) 30.833 2.284 ( 22.530 22.530 22.530) 39.024 2.667 ( 7.735 7.735 7.735) 13.397 2.667 ( 7.735 7.735 7.735) 13.397 2.860 ( 7.366 7.366 7.366) 12.758 2.860 ( 7.366 7.366 7.366) 12.758 3.294 ( 3.235 3.235 3.235) 5.603 3.898 ( -4.379 -4.379 -4.379) 7.585 3.932 ( 18.904 18.904 18.904) 32.743 4.290 ( 2.823 2.823 2.823) 4.890 4.290 ( 2.823 2.823 2.823) 4.890 5.585 ( 3.648 3.648 3.648) 6.319 5.585 ( 3.648 3.648 3.648) 6.319 5.829 ( -3.725 -3.725 -3.725) 6.452 6.862 ( -1.080 -1.080 -1.080) 1.870 6.862 ( -1.080 -1.080 -1.080) 1.870 7.128 ( -5.868 -5.868 -5.868) 10.164 7.531 ( 2.584 2.584 2.584) 4.476 7.531 ( 2.584 2.584 2.584) 4.476 7.786 ( 3.781 3.781 3.781) 6.548 7.786 ( 3.781 3.781 3.781) 6.548 7.856 ( 3.536 3.536 3.536) 6.125 8.074 ( -7.872 -7.872 -7.872) 13.634 9.188 ( -7.737 -7.737 -7.737) 13.400 9.188 ( -7.737 -7.737 -7.737) 13.400 9.982 ( -13.601 -13.601 -13.601) 23.557 10.298 ( -5.251 -5.251 -5.251) 9.095 10.298 ( -5.251 -5.251 -5.251) 9.095 11.561 ( -5.169 -5.169 -5.169) 8.954 17.297 ( -0.642 -0.642 -0.642) 1.112 17.297 ( -0.642 -0.642 -0.642) 1.112 17.356 ( -1.130 -1.130 -1.130) 1.957 17.477 ( 1.540 1.540 1.540) 2.667 17.477 ( 1.540 1.540 1.540) 2.667 17.580 ( 0.532 0.532 0.532) 0.921 30.707 ( -0.917 -0.917 -0.917) 1.589 30.707 ( -0.917 -0.917 -0.917) 1.589 30.973 ( -1.997 -1.997 -1.997) 3.458 50.435 ( 1.449 1.449 1.449) 2.510 50.435 ( 1.449 1.449 1.449) 2.510 51.492 ( 4.524 4.524 4.524) 7.836 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.086 ( 21.953 11.084 11.084) 26.975 2.225 ( 8.826 17.203 17.203) 25.880 2.620 ( 23.298 -0.781 -0.781) 23.324 2.863 ( 13.567 8.085 8.085) 17.742 2.986 ( -3.955 10.832 10.832) 15.821 3.050 ( 10.678 16.170 16.170) 25.238 3.144 ( 3.645 8.469 8.469) 12.520 3.446 ( -3.444 7.452 7.452) 11.087 3.774 ( -6.801 -4.479 -4.479) 9.294 4.236 ( 6.549 -2.476 -2.476) 7.426 4.396 ( 5.092 8.725 8.725) 13.348 4.476 ( -3.700 10.498 10.498) 15.301 5.490 ( 19.985 -4.771 -4.771) 21.093 5.810 ( -1.698 8.905 8.905) 12.707 5.862 ( -4.185 5.795 5.795) 9.203 6.822 ( -1.829 -1.523 -1.523) 2.826 6.835 ( -3.284 -0.780 -0.780) 3.464 6.970 ( -4.979 -5.619 -5.619) 9.377 7.586 ( 6.367 2.595 2.595) 7.349 7.625 ( 3.078 2.130 2.130) 4.307 7.739 ( 6.163 -8.992 -8.992) 14.131 7.930 ( 2.767 4.008 4.008) 6.308 7.947 ( -4.002 2.916 2.916) 5.747 7.970 ( 1.465 5.296 5.296) 7.632 8.923 ( -6.111 -10.438 -10.438) 15.977 8.983 ( -11.832 -8.185 -8.185) 16.553 9.596 ( -16.019 -14.416 -14.416) 25.928 10.103 ( 2.899 -7.181 -7.181) 10.560 10.214 ( -0.195 -2.235 -2.235) 3.166 11.393 ( -6.381 -6.758 -6.758) 11.491 17.271 ( -0.111 -1.079 -1.079) 1.530 17.286 ( -1.801 -0.285 -0.285) 1.845 17.330 ( -2.196 -0.664 -0.664) 2.389 17.512 ( 2.383 1.163 1.163) 2.895 17.521 ( 1.832 1.407 1.407) 2.705 17.595 ( 0.314 0.605 0.605) 0.911 30.665 ( 0.488 -1.491 -1.491) 2.165 30.708 ( -2.756 0.442 0.442) 2.826 30.911 ( -2.150 -2.523 -2.523) 4.166 50.451 ( 1.675 0.557 0.557) 1.851 50.509 ( -3.081 2.846 2.846) 5.070 51.608 ( 6.143 3.907 3.907) 8.262 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.317 ( 18.927 5.982 5.982) 20.731 2.572 ( 25.019 -2.074 -2.074) 25.191 2.649 ( 5.906 13.954 13.954) 20.598 2.923 ( 18.966 0.372 0.372) 18.973 3.219 ( 2.865 -2.909 -2.909) 5.013 3.266 ( -0.921 9.593 9.593) 13.597 3.591 ( -0.947 18.221 18.221) 25.786 3.647 ( -4.367 7.443 7.443) 11.396 3.665 ( -5.258 -4.068 -4.068) 7.794 4.183 ( -1.865 -0.970 -0.970) 2.315 4.394 ( -3.996 -5.685 -5.685) 8.978 4.737 ( -8.380 5.228 5.228) 11.175 5.407 ( 23.248 -1.258 -1.258) 23.316 6.027 ( 1.259 6.287 6.287) 8.979 6.138 ( 1.947 13.911 13.911) 19.770 6.798 ( -2.936 -0.256 -0.256) 2.958 6.815 ( -5.119 -1.102 -1.102) 5.351 6.841 ( -3.782 -3.514 -3.514) 6.245 7.369 ( 8.098 -13.795 -13.795) 21.123 7.651 ( 6.346 1.908 1.908) 6.896 7.730 ( 0.603 3.063 3.063) 4.373 8.007 ( 3.894 1.938 1.938) 4.762 8.077 ( 1.040 4.799 4.799) 6.866 8.113 ( 0.621 4.600 4.600) 6.535 8.658 ( -6.730 -8.311 -8.311) 13.544 8.771 ( -9.827 -6.582 -6.582) 13.536 9.241 ( -20.281 -10.889 -10.889) 25.465 9.935 ( 7.815 -4.730 -4.730) 10.286 10.183 ( 9.145 -0.179 -0.179) 9.149 11.225 ( -9.900 -5.087 -5.087) 12.238 17.244 ( 0.010 -0.807 -0.807) 1.141 17.281 ( -2.333 -0.123 -0.123) 2.339 17.319 ( -2.878 -0.228 -0.228) 2.896 17.537 ( 2.669 0.667 0.667) 2.831 17.549 ( 2.460 0.641 0.641) 2.622 17.611 ( -0.060 0.528 0.528) 0.749 30.631 ( 0.711 -0.927 -0.927) 1.491 30.731 ( -2.909 1.292 1.292) 3.435 30.841 ( -2.389 -2.544 -2.544) 4.318 50.463 ( 0.446 0.327 0.327) 0.643 50.575 ( -4.785 1.850 1.850) 5.453 51.694 ( 6.804 2.319 2.319) 7.553 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.405 ( 14.104 -0.000 -0.000) 14.104 2.534 ( 29.588 -0.000 -0.000) 29.588 2.919 ( 7.162 -0.000 -0.000) 7.162 2.927 ( 18.755 -0.000 -0.000) 18.755 3.086 ( -0.212 0.000 0.000) 0.212 3.478 ( -1.507 -0.000 -0.000) 1.507 3.536 ( -0.207 0.000 0.000) 0.207 3.729 ( -6.015 -0.000 -0.000) 6.015 3.984 ( -0.934 -0.000 -0.000) 0.934 4.176 ( -7.286 0.000 0.000) 7.286 4.194 ( -5.303 0.000 0.000) 5.303 4.796 ( -12.446 0.000 0.000) 12.446 5.396 ( 24.373 -0.000 -0.000) 24.373 6.116 ( 2.975 -0.000 -0.000) 2.975 6.432 ( 0.241 -0.000 -0.000) 0.241 6.762 ( -3.270 -0.000 -0.000) 3.270 6.783 ( -3.590 -0.000 -0.000) 3.590 6.808 ( -3.476 -0.000 -0.000) 3.476 7.126 ( 10.924 -0.000 -0.000) 10.924 7.678 ( 6.324 -0.000 -0.000) 6.324 7.782 ( -1.371 -0.000 -0.000) 1.371 8.034 ( 3.993 -0.000 -0.000) 3.993 8.149 ( 2.151 -0.000 -0.000) 2.151 8.185 ( 0.911 -0.000 -0.000) 0.911 8.530 ( -7.624 -0.000 -0.000) 7.624 8.677 ( -5.345 -0.000 -0.000) 5.345 9.076 ( -24.943 -0.000 -0.000) 24.943 9.868 ( 10.015 -0.000 -0.000) 10.015 10.185 ( 13.761 -0.000 -0.000) 13.761 11.150 ( -12.244 -0.000 -0.000) 12.244 17.233 ( 0.004 -0.000 -0.000) 0.004 17.279 ( -2.506 -0.000 -0.000) 2.506 17.316 ( -3.072 -0.000 -0.000) 3.072 17.546 ( 2.766 -0.000 -0.000) 2.766 17.557 ( 2.641 -0.000 -0.000) 2.641 17.619 ( -0.162 -0.000 -0.000) 0.162 30.618 ( 0.796 -0.000 -0.000) 0.796 30.773 ( -3.232 0.000 0.000) 3.232 30.782 ( -2.180 -0.000 -0.000) 2.180 50.468 ( -0.029 -0.000 -0.000) 0.029 50.601 ( -5.365 -0.000 -0.000) 5.365 51.727 ( 6.981 -0.000 -0.000) 6.981 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( 29.490 -0.000 -0.000) 29.490 0.878 ( 29.490 -0.000 -0.000) 29.490 1.665 ( 59.946 -0.000 -0.000) 59.946 2.174 ( 6.365 -0.000 -0.000) 6.365 2.174 ( 6.365 -0.000 -0.000) 6.365 2.583 ( -4.971 0.000 0.000) 4.971 2.791 ( 8.664 -0.000 -0.000) 8.664 3.240 ( 6.438 -0.000 -0.000) 6.438 3.398 ( 30.444 -0.000 -0.000) 30.444 4.044 ( -2.512 0.000 0.000) 2.512 4.044 ( -2.512 0.000 0.000) 2.512 4.287 ( 14.504 -0.000 -0.000) 14.504 5.382 ( -4.483 0.000 0.000) 4.483 5.382 ( -4.483 0.000 0.000) 4.483 6.100 ( 3.424 -0.000 -0.000) 3.424 6.860 ( -0.098 0.000 0.000) 0.098 6.860 ( -0.098 0.000 0.000) 0.098 7.400 ( -3.384 0.000 0.000) 3.384 7.400 ( -3.384 0.000 0.000) 3.384 7.524 ( 2.759 -0.000 -0.000) 2.759 7.530 ( -7.000 0.000 0.000) 7.000 7.751 ( 6.056 -0.000 -0.000) 6.056 7.751 ( 6.056 -0.000 -0.000) 6.056 8.285 ( -9.708 0.000 0.000) 9.708 9.439 ( -5.800 0.000 0.000) 5.800 9.439 ( -5.800 0.000 0.000) 5.800 10.396 ( -15.610 0.000 0.000) 15.610 10.508 ( -6.782 0.000 0.000) 6.782 10.508 ( -6.782 0.000 0.000) 6.782 11.646 ( -8.220 0.000 0.000) 8.220 17.322 ( 0.142 -0.000 -0.000) 0.142 17.322 ( 0.142 -0.000 -0.000) 0.142 17.401 ( -0.450 0.000 0.000) 0.450 17.423 ( 1.147 -0.000 -0.000) 1.147 17.423 ( 1.147 -0.000 -0.000) 1.147 17.554 ( 0.101 -0.000 -0.000) 0.101 30.749 ( -0.274 0.000 0.000) 0.274 30.753 ( -0.107 0.000 0.000) 0.107 31.031 ( -1.910 0.000 0.000) 1.910 50.416 ( 4.798 -0.000 -0.000) 4.798 50.416 ( 4.798 -0.000 -0.000) 4.798 51.289 ( 0.524 -0.000 -0.000) 0.524 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.458 ( 12.604 12.604 5.686) 18.710 2.540 ( 12.543 12.543 10.915) 20.828 2.852 ( 14.818 14.818 -5.599) 21.691 3.085 ( 13.835 13.835 0.285) 19.568 3.128 ( 4.283 4.283 4.615) 7.615 3.208 ( 7.908 7.908 -1.350) 11.265 3.501 ( -0.753 -0.753 27.550) 27.571 3.541 ( 1.010 1.010 12.209) 12.292 3.632 ( -7.568 -7.568 -0.182) 10.704 4.179 ( 1.577 1.577 -11.944) 12.151 4.435 ( -8.674 -8.674 7.793) 14.533 4.616 ( -1.250 -1.250 4.077) 4.443 5.742 ( 12.304 12.304 -3.394) 17.729 5.783 ( 13.958 13.958 -0.512) 19.746 6.098 ( 1.286 1.286 19.036) 19.122 6.778 ( -2.323 -2.323 -1.129) 3.473 6.783 ( -2.375 -2.375 -0.163) 3.363 6.839 ( -4.149 -4.149 -4.342) 7.300 7.543 ( -0.285 -0.285 -14.837) 14.843 7.704 ( 2.717 2.717 0.902) 3.947 7.714 ( 1.010 1.010 2.958) 3.285 7.992 ( 6.083 6.083 2.399) 8.931 8.058 ( 3.350 3.350 4.067) 6.244 8.071 ( 1.582 1.582 7.147) 7.488 8.696 ( -9.255 -9.255 -9.844) 16.377 8.706 ( -9.991 -9.991 -6.086) 15.385 9.188 ( -15.889 -15.889 -13.089) 26.005 10.021 ( 6.126 6.126 -12.495) 15.205 10.260 ( -0.975 -0.975 9.072) 9.176 11.183 ( -8.022 -8.022 -8.918) 14.430 17.257 ( -0.752 -0.752 -0.854) 1.364 17.261 ( -0.987 -0.987 0.008) 1.396 17.298 ( -1.650 -1.650 -0.184) 2.341 17.553 ( 1.785 1.785 0.641) 2.604 17.562 ( 1.396 1.396 1.204) 2.313 17.605 ( 0.421 0.421 0.216) 0.634 30.656 ( -0.418 -0.418 -0.439) 0.736 30.688 ( -1.114 -1.114 1.234) 2.001 30.842 ( -2.671 -2.671 -2.660) 4.620 50.478 ( -0.142 -0.142 1.093) 1.112 50.514 ( -1.453 -1.453 2.880) 3.537 51.727 ( 5.365 5.365 1.833) 7.805 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.590 ( 16.718 4.662 -0.817) 17.375 2.838 ( 13.828 13.793 0.595) 19.540 2.932 ( 18.530 8.039 0.710) 20.211 3.110 ( 10.858 5.327 -10.156) 15.793 3.170 ( 8.125 -2.650 -6.337) 10.639 3.372 ( 0.200 12.183 6.345) 13.737 3.555 ( -3.237 -6.975 0.672) 7.718 3.648 ( -8.373 -1.529 8.146) 11.781 3.910 ( -1.034 4.047 17.980) 18.459 4.044 ( -5.351 -0.291 -3.982) 6.676 4.320 ( -5.657 -18.281 2.683) 19.323 4.607 ( -14.888 -1.382 0.479) 14.959 5.750 ( 27.524 1.574 -1.303) 27.599 6.065 ( 3.034 15.935 -1.850) 16.326 6.345 ( 2.928 8.958 4.788) 10.571 6.739 ( -3.018 -1.915 -1.036) 3.722 6.748 ( -2.992 -1.727 -1.031) 3.606 6.758 ( -3.416 -0.867 -1.468) 3.818 7.350 ( 10.206 -5.856 -3.645) 12.318 7.721 ( -2.653 3.073 -3.269) 5.212 7.758 ( 3.067 -0.227 2.079) 3.713 8.086 ( 5.209 2.008 1.311) 5.734 8.151 ( 2.589 3.638 1.852) 4.834 8.171 ( 0.714 3.058 1.872) 3.656 8.476 ( -5.601 -6.426 -3.705) 9.295 8.580 ( -9.826 -1.085 -0.832) 9.921 8.851 ( -19.860 -12.807 -5.260) 24.210 9.957 ( 11.820 8.642 -11.228) 18.452 10.385 ( 7.985 -3.941 11.601) 14.624 10.979 ( -13.831 -3.567 -7.006) 15.909 17.237 ( -0.243 -0.623 -0.246) 0.713 17.255 ( -1.506 -0.697 0.528) 1.741 17.282 ( -2.442 -0.695 0.132) 2.542 17.576 ( 2.094 0.696 0.305) 2.228 17.585 ( 1.872 0.548 0.141) 1.956 17.612 ( -0.103 0.570 -0.194) 0.611 30.643 ( 0.989 -1.475 0.786) 1.942 30.713 ( -2.730 1.228 1.852) 3.521 30.773 ( -2.746 -2.451 -2.221) 4.298 50.480 ( -0.134 -1.794 1.711) 2.483 50.536 ( -4.363 -0.587 1.667) 4.707 51.795 ( 6.043 3.323 -0.682) 6.930 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.303 ( 21.889 -8.787 -0.000) 23.587 1.431 ( 20.735 -24.299 -0.000) 31.943 2.259 ( 6.396 2.364 -0.000) 6.819 2.307 ( 25.477 -7.603 -0.000) 26.588 2.545 ( -5.332 -5.695 -0.000) 7.801 2.646 ( 35.701 -21.665 -0.000) 41.761 2.914 ( 8.017 -1.591 -0.000) 8.173 3.376 ( 11.298 -2.178 -0.000) 11.506 3.888 ( 34.329 -5.956 -0.000) 34.842 3.989 ( -3.824 1.875 0.000) 4.259 4.023 ( -3.662 -3.027 0.000) 4.751 4.512 ( 17.508 0.226 -0.000) 17.509 5.293 ( -6.541 1.841 0.000) 6.795 5.397 ( -7.768 -12.695 -0.000) 14.883 6.110 ( 5.147 5.214 0.000) 7.326 6.863 ( -1.102 -0.523 0.000) 1.219 6.864 ( -0.135 -0.882 -0.000) 0.893 7.269 ( -5.665 8.398 0.000) 10.130 7.372 ( -1.509 -1.564 -0.000) 2.174 7.505 ( -5.265 -7.335 -0.000) 9.029 7.589 ( 3.712 -2.474 -0.000) 4.460 7.832 ( 4.714 -0.526 -0.000) 4.743 7.840 ( 5.876 -1.640 -0.000) 6.100 8.110 ( -12.673 2.448 0.000) 12.907 9.280 ( -8.945 7.628 0.000) 11.755 9.318 ( -9.599 2.523 0.000) 9.925 10.121 ( -21.329 2.684 0.000) 21.497 10.341 ( -7.037 9.414 0.000) 11.753 10.369 ( -6.447 6.362 0.000) 9.058 11.528 ( -10.860 -1.506 0.000) 10.964 17.313 ( 0.007 1.431 0.000) 1.431 17.325 ( 0.156 -0.058 -0.000) 0.166 17.388 ( -0.436 0.551 0.000) 0.702 17.444 ( 1.482 -0.330 -0.000) 1.518 17.451 ( 1.402 -1.071 -0.000) 1.764 17.563 ( 0.201 -0.949 -0.000) 0.970 30.729 ( 0.096 2.549 0.000) 2.551 30.751 ( 0.066 -0.025 -0.000) 0.070 30.994 ( -2.367 1.111 0.000) 2.615 50.467 ( 6.244 3.239 -0.000) 7.034 50.504 ( 6.364 -1.403 -0.000) 6.517 51.341 ( 0.297 -5.992 -0.000) 5.999 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.720 ( 9.335 9.335 -9.335) 16.169 2.972 ( 8.766 8.766 -12.118) 17.335 2.972 ( 11.000 11.000 -7.649) 17.335 3.106 ( 8.027 8.027 -8.027) 13.903 3.312 ( 0.469 0.469 -12.035) 12.053 3.312 ( 8.180 8.180 3.387) 12.053 3.631 ( -8.414 -8.414 5.199) 12.986 3.631 ( -6.271 -6.271 9.486) 12.986 3.826 ( 4.082 4.082 -4.082) 7.070 4.237 ( -14.823 -14.823 2.807) 21.150 4.237 ( -6.812 -6.812 18.828) 21.150 4.450 ( -5.341 -5.341 5.341) 9.251 6.026 ( 5.930 5.930 -15.063) 17.240 6.026 ( 12.019 12.019 -2.885) 17.240 6.353 ( 6.896 6.896 -6.896) 11.945 6.715 ( -0.848 -0.848 0.660) 1.369 6.715 ( -0.723 -0.723 0.911) 1.369 6.718 ( -1.383 -1.383 1.383) 2.396 7.543 ( -3.941 -3.941 -11.276) 12.579 7.543 ( 6.204 6.204 9.013) 12.579 7.793 ( -0.739 -0.739 0.739) 1.280 8.164 ( 0.744 0.744 -3.733) 3.878 8.164 ( 2.737 2.737 0.252) 3.878 8.182 ( 2.111 2.111 -2.111) 3.656 8.472 ( -3.388 -3.388 -2.374) 5.348 8.472 ( 0.453 0.453 5.309) 5.348 8.642 ( -13.895 -13.895 13.895) 24.067 9.960 ( 12.692 12.692 -12.692) 21.983 10.679 ( -10.070 -10.070 -9.333) 17.027 10.679 ( 2.865 2.865 16.538) 17.027 17.231 ( -0.299 -0.299 0.299) 0.518 17.258 ( -1.358 -1.358 0.390) 1.960 17.258 ( -0.713 -0.713 1.681) 1.960 17.599 ( 0.722 0.722 -0.823) 1.311 17.599 ( 0.789 0.789 -0.688) 1.311 17.604 ( 0.329 0.329 -0.329) 0.569 30.663 ( -0.798 -0.798 0.798) 1.382 30.718 ( -1.718 -1.718 -0.291) 2.448 30.718 ( -0.379 -0.379 2.388) 2.448 50.504 ( -2.618 -2.618 0.926) 3.817 50.504 ( -1.490 -1.490 3.182) 3.817 51.832 ( 3.690 3.690 -3.690) 6.391 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.665 ( 12.258 -9.666 -0.000) 15.610 2.006 ( 13.376 -25.493 -0.000) 28.789 2.254 ( -1.073 2.782 0.000) 2.981 2.591 ( 0.627 -4.263 -0.000) 4.309 2.719 ( 6.714 -19.372 -0.000) 20.503 3.064 ( 6.881 -6.129 -0.000) 9.215 3.384 ( 39.789 -7.473 -0.000) 40.485 3.581 ( 12.352 -2.733 -0.000) 12.651 3.894 ( -3.595 4.147 0.000) 5.488 4.042 ( -1.906 -6.544 -0.000) 6.815 4.422 ( 27.425 -7.109 -0.000) 28.331 4.723 ( 16.565 2.801 -0.000) 16.800 5.164 ( -7.568 2.673 0.000) 8.027 5.490 ( -9.948 -19.174 -0.000) 21.601 6.132 ( 6.647 2.864 -0.000) 7.237 6.843 ( -1.170 0.288 0.000) 1.205 6.878 ( -0.860 -1.962 -0.000) 2.142 7.072 ( -6.277 7.565 0.000) 9.830 7.369 ( -5.496 -1.098 0.000) 5.604 7.561 ( -1.293 -7.640 -0.000) 7.749 7.642 ( 2.262 3.733 0.000) 4.364 7.858 ( -2.483 -2.331 0.000) 3.406 7.957 ( 5.028 -4.599 -0.000) 6.815 7.979 ( -1.917 -2.215 -0.000) 2.929 9.017 ( -11.215 10.040 0.000) 15.052 9.108 ( -13.725 5.015 0.000) 14.612 9.781 ( -23.392 1.244 0.000) 23.425 10.101 ( -4.311 13.363 0.000) 14.041 10.191 ( -2.111 10.383 0.000) 10.596 11.398 ( -11.106 -1.609 0.000) 11.222 17.287 ( -0.177 2.118 0.000) 2.126 17.327 ( 0.123 -0.069 -0.000) 0.142 17.380 ( -0.170 0.120 0.000) 0.208 17.469 ( 1.464 -0.299 -0.000) 1.494 17.482 ( 1.179 -0.775 -0.000) 1.411 17.583 ( 0.295 -1.376 -0.000) 1.407 30.692 ( 0.698 3.512 0.000) 3.581 30.758 ( 0.616 -0.385 -0.000) 0.727 30.940 ( -2.422 1.969 0.000) 3.122 50.502 ( 6.208 3.977 -0.000) 7.373 50.612 ( 6.471 -1.300 -0.000) 6.600 51.436 ( -0.236 -7.363 -0.000) 7.367 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( 13.836 -12.628 12.628) 22.592 1.720 ( 13.090 -13.686 13.686) 23.366 2.341 ( -6.262 -1.851 1.851) 6.787 2.474 ( 9.977 -4.482 4.482) 11.820 2.637 ( 5.765 -10.712 10.712) 16.209 3.012 ( 6.331 -1.228 1.228) 6.565 3.310 ( 45.337 -6.148 6.148) 46.163 3.561 ( 14.340 -0.835 0.835) 14.389 3.912 ( -3.151 2.683 -2.683) 4.933 4.001 ( -4.087 -3.546 3.546) 6.469 4.373 ( 31.239 -4.015 4.015) 31.751 4.743 ( 18.118 2.626 -2.626) 18.495 5.260 ( -8.281 -4.367 4.367) 10.331 5.278 ( -9.802 -5.216 5.216) 12.268 6.153 ( 3.899 1.680 -1.680) 4.565 6.850 ( -1.162 0.035 -0.035) 1.163 6.853 ( -1.086 -0.107 0.107) 1.097 7.128 ( -6.874 6.368 -6.368) 11.330 7.378 ( -1.943 -2.086 2.086) 3.533 7.486 ( -2.591 -5.364 5.364) 8.016 7.673 ( 3.866 -3.874 3.874) 6.706 7.849 ( -5.975 2.565 -2.565) 6.989 7.912 ( 4.113 -1.361 1.361) 4.541 7.969 ( -2.515 -1.954 1.954) 3.737 9.111 ( -13.845 4.560 -4.560) 15.273 9.118 ( -12.475 4.123 -4.123) 13.770 9.787 ( -24.526 1.980 -1.980) 24.686 10.154 ( -5.151 11.196 -11.196) 16.650 10.323 ( -2.159 0.922 -0.922) 2.522 11.374 ( -12.588 -0.938 0.938) 12.658 17.310 ( -0.175 1.011 -1.011) 1.441 17.318 ( 0.340 0.668 -0.668) 1.005 17.376 ( -0.278 0.754 -0.754) 1.101 17.470 ( 1.488 -0.610 0.610) 1.720 17.482 ( 1.494 -1.161 1.161) 2.220 17.571 ( 0.198 -0.740 0.740) 1.065 30.729 ( 1.024 1.602 -1.602) 2.486 30.744 ( 0.346 0.673 -0.673) 1.012 30.953 ( -2.390 1.184 -1.184) 2.918 50.551 ( 7.185 2.453 -2.453) 7.979 50.583 ( 7.311 0.799 -0.799) 7.398 51.382 ( -0.668 -5.918 5.918) 8.396 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.888 ( 3.721 -7.580 -0.000) 8.444 2.188 ( -5.287 -0.220 0.000) 5.291 2.472 ( 6.467 -23.236 -0.000) 24.119 2.645 ( 3.502 0.742 -0.000) 3.580 2.928 ( -6.742 -9.632 -0.000) 11.757 3.261 ( 5.822 -9.601 -0.000) 11.228 3.662 ( -3.274 3.891 0.000) 5.085 3.870 ( 9.695 2.462 -0.000) 10.003 3.881 ( 22.505 -3.983 -0.000) 22.855 4.176 ( 10.449 -3.611 -0.000) 11.056 4.641 ( 9.416 11.579 0.000) 14.925 4.941 ( 14.073 -1.672 -0.000) 14.172 5.035 ( -6.577 1.382 0.000) 6.720 5.690 ( -5.253 -25.790 -0.000) 26.320 6.202 ( 2.479 -3.343 -0.000) 4.162 6.837 ( -1.005 -0.693 0.000) 1.220 6.870 ( -3.868 -0.114 0.000) 3.870 6.935 ( -2.326 1.950 0.000) 3.035 7.162 ( -11.580 10.782 0.000) 15.822 7.617 ( 3.600 3.134 -0.000) 4.773 7.677 ( 2.057 -7.892 -0.000) 8.156 7.918 ( 0.593 -5.263 -0.000) 5.296 8.033 ( 0.866 -4.397 -0.000) 4.481 8.081 ( 2.257 -5.338 -0.000) 5.796 8.742 ( -10.699 6.919 0.000) 12.741 8.839 ( -14.061 4.810 0.000) 14.861 9.497 ( -21.039 -4.996 0.000) 21.624 9.898 ( 1.587 12.948 0.000) 13.045 10.054 ( 4.164 11.335 0.000) 12.076 11.287 ( -9.146 -2.864 0.000) 9.584 17.259 ( 0.202 1.811 0.000) 1.823 17.329 ( 0.066 -0.043 -0.000) 0.079 17.378 ( -0.051 -0.046 0.000) 0.068 17.489 ( 1.126 0.058 -0.000) 1.127 17.502 ( 0.723 -0.215 -0.000) 0.754 17.604 ( 0.038 -1.211 -0.000) 1.211 30.659 ( 1.607 3.403 0.000) 3.764 30.780 ( 1.326 -0.976 -0.000) 1.647 30.879 ( -2.075 2.330 0.000) 3.120 50.526 ( 5.483 4.209 -0.000) 6.912 50.700 ( 5.075 0.271 -0.000) 5.083 51.518 ( -1.713 -6.215 -0.000) 6.447 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.918 ( 4.167 -7.285 18.218) 20.058 2.150 ( 3.415 -24.287 3.234) 24.738 2.244 ( -9.139 -2.860 7.288) 12.034 2.655 ( 4.760 -4.938 2.497) 7.299 2.861 ( 5.492 -7.573 9.258) 13.161 3.140 ( 5.314 -6.445 -0.575) 8.373 3.714 ( 5.648 3.153 0.292) 6.475 3.847 ( 15.183 -0.678 0.178) 15.199 3.871 ( 7.572 0.553 -2.979) 8.156 4.107 ( 18.600 -5.041 0.690) 19.283 4.746 ( 16.686 3.106 0.987) 17.002 4.917 ( 15.962 4.264 -5.477) 17.406 5.133 ( -7.743 0.726 11.615) 13.978 5.364 ( -7.378 -21.423 0.225) 22.659 6.177 ( -0.494 -1.359 0.614) 1.571 6.827 ( -1.587 0.023 -0.422) 1.642 6.845 ( -2.290 -0.959 -1.059) 2.699 6.955 ( -5.840 5.179 -4.251) 8.888 7.311 ( -6.077 5.050 3.714) 8.731 7.565 ( 0.008 -8.373 1.308) 8.474 7.694 ( -0.235 3.223 4.084) 5.208 7.826 ( 0.990 -8.211 0.256) 8.274 7.987 ( 1.833 -2.998 0.977) 3.647 8.030 ( 1.901 -4.192 2.419) 5.200 8.820 ( -14.822 7.308 -3.333) 16.859 8.875 ( -15.388 4.023 -3.451) 16.275 9.447 ( -23.187 -1.050 -0.789) 23.225 9.942 ( -0.432 13.462 -13.289) 18.922 10.289 ( 3.685 5.336 7.636) 10.018 11.224 ( -12.192 -2.267 -2.091) 12.576 17.284 ( 0.017 2.025 -0.344) 2.054 17.319 ( 0.380 0.250 -1.327) 1.403 17.366 ( -0.031 0.414 -1.460) 1.518 17.497 ( 1.271 -0.555 1.070) 1.752 17.512 ( 1.040 -0.560 1.667) 2.043 17.587 ( 0.060 -1.205 0.170) 1.219 30.709 ( 1.816 3.546 0.090) 3.985 30.756 ( 1.205 -0.623 -1.872) 2.312 30.900 ( -2.067 2.117 -1.362) 3.257 50.590 ( 6.954 5.289 -0.742) 8.768 50.677 ( 6.714 0.431 -3.547) 7.606 51.460 ( -2.042 -7.556 5.420) 9.520 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.969 ( -2.968 -2.968 -0.000) 4.197 2.145 ( -4.002 -4.002 0.000) 5.659 2.664 ( 3.221 3.221 -0.000) 4.556 2.764 ( -18.584 -18.584 0.000) 26.281 2.848 ( 2.213 2.213 -0.000) 3.130 3.426 ( -5.831 -5.831 0.000) 8.247 3.540 ( 3.418 3.418 -0.000) 4.834 3.941 ( 6.849 6.849 0.000) 9.686 4.077 ( -6.224 -6.224 0.000) 8.802 4.322 ( 18.726 18.726 0.000) 26.482 4.557 ( 10.019 10.019 0.000) 14.169 4.976 ( -2.737 -2.737 0.000) 3.871 5.046 ( 4.087 4.087 -0.000) 5.780 5.886 ( -12.814 -12.814 0.000) 18.121 6.264 ( -9.635 -9.635 0.000) 13.626 6.796 ( -1.668 -1.668 0.000) 2.358 6.829 ( -1.211 -1.211 0.000) 1.713 6.919 ( -1.507 -1.507 0.000) 2.131 6.988 ( 6.896 6.896 0.000) 9.753 7.626 ( 2.796 2.796 0.000) 3.953 7.766 ( -2.141 -2.141 0.000) 3.027 7.961 ( -0.916 -0.916 0.000) 1.296 8.081 ( -2.487 -2.487 0.000) 3.517 8.135 ( -2.533 -2.533 0.000) 3.583 8.606 ( -3.200 -3.200 0.000) 4.525 8.689 ( -4.428 -4.428 0.000) 6.262 9.382 ( -13.960 -13.960 0.000) 19.742 9.817 ( 8.491 8.491 0.000) 12.008 10.004 ( 9.131 9.131 0.000) 12.913 11.242 ( -5.826 -5.826 0.000) 8.240 17.247 ( 1.006 1.006 0.000) 1.423 17.330 ( 0.007 0.007 0.000) 0.009 17.378 ( -0.052 -0.052 0.000) 0.074 17.496 ( 0.596 0.596 0.000) 0.843 17.508 ( 0.270 0.270 0.000) 0.381 17.613 ( -0.592 -0.592 0.000) 0.837 30.646 ( 2.634 2.634 0.000) 3.725 30.813 ( -0.118 -0.118 0.000) 0.166 30.832 ( 0.579 0.579 0.000) 0.818 50.535 ( 4.705 4.705 0.000) 6.654 50.734 ( 2.708 2.708 0.000) 3.829 51.549 ( -3.973 -3.973 0.000) 5.619 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.026 ( -2.790 -7.599 16.883) 18.724 2.147 ( -8.673 -3.910 7.833) 12.323 2.467 ( -10.059 -24.420 2.589) 26.537 2.732 ( 2.617 0.487 3.328) 4.262 2.942 ( 2.453 2.138 7.649) 8.312 3.304 ( 0.921 -8.971 -1.231) 9.102 3.637 ( -0.135 7.519 1.602) 7.689 3.960 ( 2.393 -4.406 -3.633) 6.192 3.996 ( 7.361 2.607 -2.281) 8.135 4.467 ( 27.446 4.909 -2.355) 27.981 4.720 ( 4.577 16.299 -2.658) 17.137 5.015 ( 2.984 3.267 -0.321) 4.436 5.078 ( 0.279 -1.232 6.980) 7.094 5.629 ( -7.181 -25.424 1.949) 26.490 6.159 ( -8.292 -4.863 0.556) 9.629 6.785 ( -4.355 0.517 -1.071) 4.514 6.808 ( -3.057 -0.250 -1.631) 3.474 6.859 ( -2.040 0.532 -4.505) 4.974 7.177 ( 3.279 8.174 8.304) 12.105 7.667 ( 0.392 -2.459 0.767) 2.606 7.706 ( 1.607 -3.458 1.626) 4.145 7.944 ( 0.981 -4.911 2.319) 5.519 8.036 ( -1.629 -3.955 0.979) 4.388 8.094 ( -1.713 -4.105 1.150) 4.594 8.572 ( -9.785 1.738 -3.175) 10.433 8.645 ( -11.507 -0.090 -1.980) 11.677 9.229 ( -17.426 -8.531 0.804) 19.419 9.806 ( 6.121 11.560 -14.724) 19.695 10.278 ( 7.590 7.797 14.070) 17.787 11.124 ( -9.530 -5.395 -5.224) 12.133 17.264 ( 0.700 1.552 -0.283) 1.726 17.320 ( 0.380 0.321 -1.307) 1.398 17.362 ( 0.075 0.183 -1.934) 1.945 17.516 ( 0.886 -0.017 1.580) 1.812 17.524 ( 0.383 0.129 1.684) 1.732 17.601 ( -0.404 -1.017 -0.136) 1.103 30.691 ( 2.741 3.475 0.333) 4.439 30.789 ( 1.669 -1.178 -1.528) 2.552 30.844 ( -1.269 2.463 -1.759) 3.282 50.604 ( 6.352 5.874 -0.691) 8.679 50.738 ( 4.827 2.391 -4.247) 6.860 51.516 ( -4.082 -6.320 5.123) 9.102 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.164 ( -6.203 -9.963 9.963) 15.394 2.214 ( -5.980 -14.961 14.961) 21.987 2.216 ( -11.386 -12.756 12.756) 21.332 2.750 ( 2.769 -3.040 3.040) 5.113 3.049 ( 4.424 -5.375 5.375) 8.795 3.201 ( 2.294 -2.399 2.399) 4.096 3.732 ( -2.310 1.617 -1.617) 3.251 3.881 ( 6.979 1.561 -1.561) 7.320 3.992 ( 8.379 2.355 -2.355) 9.017 4.470 ( 27.326 2.512 -2.512) 27.556 4.850 ( 4.351 5.764 -5.764) 9.240 4.981 ( 11.693 10.758 -10.758) 19.189 5.234 ( -8.419 -12.066 12.066) 19.028 5.367 ( -2.691 -13.952 13.952) 19.913 6.133 ( -8.009 -1.650 1.650) 8.341 6.784 ( -4.350 1.198 -1.198) 4.668 6.786 ( -2.819 0.580 -0.580) 2.936 6.834 ( -3.343 3.079 -3.079) 5.490 7.332 ( 4.194 -1.021 1.021) 4.435 7.585 ( -1.446 -3.332 3.332) 4.928 7.739 ( 0.875 -2.346 2.346) 3.431 7.905 ( 2.656 -5.648 5.648) 8.418 8.022 ( -1.098 -2.595 2.595) 3.831 8.070 ( -1.593 -2.769 2.769) 4.227 8.564 ( -12.762 3.737 -3.737) 13.813 8.632 ( -13.830 2.431 -2.431) 14.251 9.177 ( -18.305 -3.572 3.572) 18.989 9.783 ( 4.557 13.385 -13.385) 19.471 10.457 ( 8.679 -3.974 3.974) 10.340 11.025 ( -12.443 1.830 -1.830) 12.709 17.274 ( 0.173 1.161 -1.161) 1.651 17.313 ( 1.086 0.914 -0.914) 1.688 17.347 ( 0.110 1.307 -1.307) 1.851 17.527 ( 0.870 -1.072 1.072) 1.748 17.542 ( 0.361 -1.047 1.047) 1.524 17.589 ( -0.289 -0.430 0.430) 0.674 30.741 ( 3.231 1.685 -1.685) 4.015 30.748 ( 1.352 0.568 -0.568) 1.573 30.849 ( -1.469 2.512 -2.512) 3.844 50.655 ( 6.796 3.852 -3.852) 8.710 50.708 ( 5.721 3.833 -3.833) 7.882 51.509 ( -4.009 -7.138 7.138) 10.862 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.165 ( -8.665 -8.665 11.824) 17.028 2.199 ( -10.139 -10.139 19.635) 24.313 2.327 ( -17.354 -17.354 6.669) 25.432 2.792 ( -0.261 -0.261 2.845) 2.869 3.105 ( 2.795 2.795 8.230) 9.130 3.249 ( -4.222 -4.222 -2.663) 6.538 3.681 ( 1.390 1.390 1.097) 2.251 3.953 ( 4.418 4.418 -1.633) 6.458 4.025 ( 5.451 5.451 -6.968) 10.391 4.679 ( 4.340 4.340 -2.579) 6.658 4.794 ( 17.982 17.982 -4.159) 25.768 4.981 ( 8.292 8.292 -15.804) 19.680 5.244 ( -6.617 -6.617 22.629) 24.487 5.497 ( -18.588 -18.588 4.228) 26.625 6.063 ( -4.336 -4.336 0.215) 6.135 6.738 ( -0.605 -0.605 -0.517) 1.000 6.755 ( -1.175 -1.175 -1.633) 2.329 6.795 ( -0.356 -0.356 -2.209) 2.265 7.384 ( 5.817 5.817 10.262) 13.153 7.606 ( -4.327 -4.327 -4.879) 7.826 7.767 ( 0.021 0.021 3.749) 3.749 7.998 ( -1.507 -1.507 4.890) 5.334 8.010 ( -4.107 -4.107 2.350) 6.266 8.067 ( -4.011 -4.011 0.804) 5.730 8.450 ( -3.156 -3.156 -0.462) 4.488 8.496 ( -5.381 -5.381 -1.994) 7.867 9.073 ( -10.834 -10.834 4.927) 16.094 9.721 ( 9.888 9.888 -13.278) 19.284 10.571 ( 6.290 6.290 13.683) 16.321 10.899 ( -7.673 -7.673 -9.562) 14.463 17.266 ( 0.850 0.850 -0.889) 1.495 17.317 ( 1.186 1.186 -0.667) 1.805 17.337 ( 0.476 0.476 -2.098) 2.203 17.545 ( -0.219 -0.219 1.373) 1.408 17.547 ( -0.086 -0.086 1.461) 1.466 17.590 ( -0.601 -0.601 -0.181) 0.869 30.739 ( 2.939 2.939 0.867) 4.245 30.784 ( 0.052 0.052 -1.663) 1.665 30.803 ( 1.633 1.633 -3.841) 4.482 50.672 ( 6.274 6.274 -2.099) 9.117 50.724 ( 4.039 4.039 -6.292) 8.498 51.532 ( -6.048 -6.048 6.927) 11.006 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.790 ( 8.884 8.884 8.884) 15.387 2.790 ( 8.884 8.884 8.884) 15.387 3.235 ( 7.833 7.833 7.833) 13.568 3.235 ( 7.833 7.833 7.833) 13.568 3.374 ( 2.803 2.803 2.803) 4.854 3.374 ( 2.803 2.803 2.803) 4.854 3.402 ( -7.471 -7.471 -7.471) 12.940 3.460 ( 2.079 2.079 2.079) 3.601 3.686 ( 9.673 9.673 9.673) 16.754 4.175 ( -6.205 -6.205 -6.205) 10.747 4.175 ( -6.205 -6.205 -6.205) 10.747 4.491 ( -6.355 -6.355 -6.355) 11.008 6.058 ( 6.688 6.688 6.688) 11.584 6.058 ( 6.688 6.688 6.688) 11.584 6.269 ( 11.850 11.850 11.850) 20.525 6.725 ( -1.587 -1.587 -1.587) 2.749 6.725 ( -1.587 -1.587 -1.587) 2.749 6.744 ( -2.676 -2.676 -2.676) 4.636 7.486 ( -1.930 -1.930 -1.930) 3.344 7.748 ( -0.223 -0.223 -0.223) 0.386 7.748 ( -0.223 -0.223 -0.223) 0.386 8.134 ( 3.648 3.648 3.648) 6.319 8.134 ( 3.648 3.648 3.648) 6.319 8.137 ( 2.780 2.780 2.780) 4.816 8.468 ( -6.458 -6.458 -6.458) 11.186 8.468 ( -6.458 -6.458 -6.458) 11.186 8.784 ( -13.541 -13.541 -13.541) 23.454 10.241 ( 4.542 4.542 4.542) 7.868 10.241 ( 4.542 4.542 4.542) 7.868 10.929 ( -10.218 -10.218 -10.218) 17.698 17.240 ( -0.497 -0.497 -0.497) 0.861 17.240 ( -0.497 -0.497 -0.497) 0.861 17.261 ( -0.959 -0.959 -0.959) 1.661 17.593 ( 0.955 0.955 0.955) 1.654 17.593 ( 0.955 0.955 0.955) 1.654 17.613 ( 0.180 0.180 0.180) 0.312 30.662 ( 0.079 0.079 0.079) 0.137 30.662 ( 0.079 0.079 0.079) 0.137 30.769 ( -2.635 -2.635 -2.635) 4.565 50.480 ( -0.365 -0.365 -0.365) 0.632 50.480 ( -0.365 -0.365 -0.365) 0.632 51.842 ( 3.007 3.007 3.007) 5.208 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.865 ( 17.750 -0.000 -0.000) 17.750 3.080 ( -0.126 -0.000 -0.000) 0.126 3.136 ( 4.893 0.000 0.000) 4.893 3.298 ( 20.418 -0.000 -0.000) 20.418 3.357 ( 13.022 -0.000 -0.000) 13.022 3.373 ( -4.698 -0.000 -0.000) 4.698 3.514 ( -9.246 -0.000 -0.000) 9.246 3.530 ( -0.138 -0.000 -0.000) 0.138 3.952 ( -0.911 -0.000 -0.000) 0.911 3.986 ( -4.568 0.000 0.000) 4.568 4.038 ( -7.645 0.000 0.000) 7.645 4.386 ( -13.364 -0.000 -0.000) 13.364 6.096 ( 18.877 -0.000 -0.000) 18.877 6.204 ( 2.538 -0.000 -0.000) 2.538 6.474 ( 4.034 -0.000 -0.000) 4.034 6.696 ( -1.327 -0.000 -0.000) 1.327 6.702 ( -1.834 -0.000 -0.000) 1.834 6.708 ( -2.818 -0.000 -0.000) 2.818 7.472 ( 13.488 -0.000 -0.000) 13.488 7.690 ( -5.376 -0.000 -0.000) 5.376 7.750 ( -4.241 -0.000 -0.000) 4.241 8.167 ( 5.161 -0.000 -0.000) 5.161 8.205 ( 1.432 -0.000 -0.000) 1.432 8.208 ( 0.536 -0.000 -0.000) 0.536 8.358 ( -2.140 0.000 0.000) 2.140 8.483 ( -8.161 0.000 0.000) 8.161 8.484 ( -14.428 -0.000 -0.000) 14.428 10.236 ( 16.592 -0.000 -0.000) 16.592 10.440 ( 4.842 -0.000 -0.000) 4.842 10.721 ( -18.182 -0.000 -0.000) 18.182 17.233 ( 0.003 -0.000 -0.000) 0.003 17.233 ( -0.641 -0.000 -0.000) 0.641 17.248 ( -1.690 -0.000 -0.000) 1.690 17.604 ( 1.285 -0.000 -0.000) 1.285 17.609 ( 0.942 -0.000 -0.000) 0.942 17.615 ( -0.099 0.000 0.000) 0.099 30.653 ( 1.779 -0.000 -0.000) 1.779 30.693 ( -1.897 -0.000 -0.000) 1.897 30.713 ( -2.595 -0.000 -0.000) 2.595 50.467 ( -0.018 -0.000 -0.000) 0.018 50.484 ( -2.493 -0.000 -0.000) 2.493 51.884 ( 3.436 -0.000 -0.000) 3.436 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( 15.841 -0.000 -0.000) 15.841 1.511 ( 15.841 -0.000 -0.000) 15.841 2.374 ( -10.598 0.000 0.000) 10.598 2.428 ( 12.194 -0.000 -0.000) 12.194 2.428 ( 12.194 -0.000 -0.000) 12.194 2.991 ( 5.224 -0.000 -0.000) 5.224 3.199 ( 52.529 -0.000 -0.000) 52.529 3.549 ( 15.574 -0.000 -0.000) 15.574 3.948 ( -4.039 0.000 0.000) 4.039 3.948 ( -4.039 0.000 0.000) 4.039 4.323 ( 33.757 -0.000 -0.000) 33.757 4.777 ( 20.010 -0.000 -0.000) 20.010 5.202 ( -8.607 0.000 0.000) 8.607 5.202 ( -8.607 0.000 0.000) 8.607 6.179 ( 0.880 -0.000 -0.000) 0.880 6.848 ( -1.134 0.000 0.000) 1.134 6.848 ( -1.134 0.000 0.000) 1.134 7.275 ( -11.116 0.000 0.000) 11.116 7.351 ( 0.092 -0.000 -0.000) 0.092 7.351 ( 0.092 -0.000 -0.000) 0.092 7.621 ( 4.129 -0.000 -0.000) 4.129 7.895 ( 4.063 -0.000 -0.000) 4.063 7.895 ( 4.063 -0.000 -0.000) 4.063 7.931 ( -14.927 0.000 0.000) 14.927 9.174 ( -14.202 0.000 0.000) 14.202 9.174 ( -14.202 0.000 0.000) 14.202 9.810 ( -26.525 0.000 0.000) 26.525 10.336 ( -3.989 0.000 0.000) 3.989 10.336 ( -3.989 0.000 0.000) 3.989 11.344 ( -13.372 0.000 0.000) 13.372 17.326 ( 0.152 -0.000 -0.000) 0.152 17.326 ( 0.152 -0.000 -0.000) 0.152 17.384 ( -0.798 0.000 0.000) 0.798 17.465 ( 1.830 -0.000 -0.000) 1.830 17.465 ( 1.830 -0.000 -0.000) 1.830 17.559 ( 0.229 -0.000 -0.000) 0.229 30.753 ( 0.193 -0.000 -0.000) 0.193 30.754 ( 0.887 -0.000 -0.000) 0.887 30.970 ( -2.285 0.000 0.000) 2.285 50.595 ( 8.040 -0.000 -0.000) 8.040 50.595 ( 8.040 -0.000 -0.000) 8.040 51.290 ( -0.776 0.000 0.000) 0.776 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.697 ( 6.307 -4.707 -0.000) 7.870 1.807 ( 5.377 -19.414 -0.000) 20.145 2.203 ( -11.518 1.011 0.000) 11.563 2.621 ( 11.157 -1.923 -0.000) 11.322 2.660 ( 11.529 -7.584 -0.000) 13.800 3.073 ( 4.153 -3.445 -0.000) 5.396 3.751 ( 12.295 2.323 -0.000) 12.513 3.840 ( 21.929 1.172 -0.000) 21.960 3.901 ( 0.573 -0.022 -0.000) 0.574 3.984 ( 19.719 -8.677 -0.000) 21.544 4.744 ( 25.241 -0.542 -0.000) 25.247 5.017 ( 18.391 3.977 -0.000) 18.816 5.069 ( -9.652 0.836 0.000) 9.688 5.147 ( -9.877 -10.609 -0.000) 14.495 6.164 ( -2.815 -0.338 0.000) 2.835 6.825 ( -2.176 -0.183 0.000) 2.183 6.832 ( -2.557 -1.204 0.000) 2.826 7.069 ( -8.987 6.030 0.000) 10.822 7.344 ( -0.248 3.291 0.000) 3.300 7.435 ( 0.827 -8.267 -0.000) 8.308 7.689 ( 1.572 0.086 -0.000) 1.574 7.749 ( -7.208 -2.901 0.000) 7.770 7.951 ( 1.536 -1.885 -0.000) 2.432 7.956 ( 2.315 -2.824 -0.000) 3.651 8.924 ( -17.089 4.372 0.000) 17.639 8.940 ( -17.814 2.074 0.000) 17.934 9.435 ( -27.835 -0.484 0.000) 27.839 10.243 ( 0.691 9.357 0.000) 9.382 10.279 ( 0.674 4.566 0.000) 4.616 11.184 ( -13.655 -3.583 0.000) 14.118 17.315 ( 0.080 1.777 0.000) 1.778 17.328 ( 0.112 -0.028 -0.000) 0.116 17.375 ( -0.584 -0.239 0.000) 0.630 17.490 ( 1.834 0.038 -0.000) 1.834 17.493 ( 1.669 -0.332 -0.000) 1.701 17.569 ( 0.226 -0.972 -0.000) 0.998 30.748 ( 1.016 1.943 0.000) 2.192 30.766 ( 1.364 0.124 -0.000) 1.369 30.933 ( -1.723 1.319 0.000) 2.170 50.670 ( 8.311 4.981 -0.000) 9.689 50.707 ( 8.224 0.168 -0.000) 8.226 51.319 ( -2.008 -6.394 -0.000) 6.702 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.806 ( -1.506 -6.901 -0.000) 7.063 2.052 ( -11.841 -2.668 0.000) 12.137 2.109 ( -6.716 -24.474 -0.000) 25.379 2.751 ( 8.489 2.592 -0.000) 8.876 2.867 ( 6.535 -3.121 -0.000) 7.242 3.200 ( 2.797 -7.289 -0.000) 7.807 3.729 ( 0.748 7.543 0.000) 7.580 3.917 ( 1.009 -3.618 -0.000) 3.756 4.034 ( 11.827 -0.195 -0.000) 11.828 4.502 ( 29.972 -1.655 -0.000) 30.018 4.921 ( 8.843 8.997 0.000) 12.615 4.935 ( -8.926 -0.387 0.000) 8.934 5.158 ( 11.803 5.056 -0.000) 12.840 5.275 ( -4.658 -21.730 -0.000) 22.223 6.116 ( -5.976 -1.434 0.000) 6.145 6.791 ( -4.092 -0.369 0.000) 4.109 6.807 ( -3.780 -1.355 0.000) 4.016 6.908 ( -5.879 2.026 0.000) 6.218 7.243 ( 1.584 9.435 0.000) 9.567 7.583 ( 2.428 -9.499 -0.000) 9.804 7.660 ( -0.455 -0.460 -0.000) 0.647 7.840 ( 1.908 -7.430 -0.000) 7.671 7.986 ( -0.864 -2.463 -0.000) 2.610 8.024 ( -0.663 -4.525 -0.000) 4.573 8.636 ( -15.411 3.677 0.000) 15.844 8.668 ( -16.756 1.456 0.000) 16.819 9.114 ( -24.143 -5.729 0.000) 24.813 10.134 ( 5.970 12.355 0.000) 13.721 10.239 ( 4.972 7.011 0.000) 8.595 11.076 ( -11.794 -6.067 0.000) 13.263 17.291 ( 0.457 1.959 0.000) 2.012 17.330 ( 0.058 -0.022 -0.000) 0.062 17.373 ( -0.372 -0.388 -0.000) 0.537 17.511 ( 1.508 0.412 -0.000) 1.563 17.514 ( 1.169 0.172 -0.000) 1.182 17.586 ( -0.062 -1.179 -0.000) 1.181 30.734 ( 1.999 2.929 0.000) 3.546 30.788 ( 1.485 -0.502 -0.000) 1.568 30.890 ( -0.653 2.440 0.000) 2.526 50.696 ( 7.681 6.755 -0.000) 10.229 50.798 ( 6.838 1.851 -0.000) 7.084 51.382 ( -3.676 -7.604 -0.000) 8.446 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.843 ( -3.268 -10.084 10.084) 14.631 1.853 ( -3.188 -10.673 10.673) 15.427 2.043 ( -13.949 -2.824 2.824) 14.510 2.743 ( 9.918 1.929 -1.929) 10.287 2.884 ( 10.026 -6.008 6.008) 13.142 3.136 ( 2.976 -2.434 2.434) 4.550 3.801 ( 0.173 3.436 -3.436) 4.863 3.889 ( 2.549 -0.482 0.482) 2.638 4.015 ( 12.246 -0.569 0.569) 12.272 4.475 ( 31.439 -2.139 2.139) 31.584 4.956 ( 3.784 1.518 -1.518) 4.351 4.999 ( -10.511 -5.105 5.105) 12.752 5.068 ( 0.520 -6.473 6.473) 9.169 5.212 ( 15.462 5.823 -5.823) 17.518 6.108 ( -4.789 -0.366 0.366) 4.817 6.787 ( -3.454 -0.320 0.320) 3.484 6.792 ( -4.007 -0.470 0.470) 4.062 6.921 ( -7.746 3.034 -3.034) 8.854 7.356 ( 2.379 2.487 -2.487) 4.246 7.475 ( 1.789 -4.048 4.048) 5.997 7.666 ( -2.822 -2.916 2.916) 4.997 7.777 ( 3.315 -3.450 3.450) 5.899 7.969 ( -0.319 -1.346 1.346) 1.930 7.991 ( -0.479 -2.664 2.664) 3.798 8.659 ( -17.820 2.782 -2.782) 18.249 8.682 ( -17.961 1.234 -1.234) 18.045 9.077 ( -26.060 -2.628 2.628) 26.324 10.155 ( 4.466 11.992 -11.992) 17.537 10.371 ( 5.083 -2.272 2.272) 6.013 11.016 ( -13.027 -2.046 2.046) 13.344 17.307 ( 0.034 1.211 -1.211) 1.713 17.328 ( 0.354 0.199 -0.199) 0.452 17.366 ( -0.489 0.069 -0.069) 0.499 17.513 ( 1.612 -0.002 0.002) 1.612 17.521 ( 1.398 -0.424 0.424) 1.521 17.575 ( 0.119 -0.536 0.536) 0.767 30.761 ( 0.882 0.345 -0.345) 1.008 30.779 ( 2.096 1.058 -1.058) 2.575 30.907 ( -0.367 1.660 -1.660) 2.376 50.762 ( 7.930 3.790 -3.790) 9.571 50.793 ( 7.696 2.269 -2.269) 8.338 51.328 ( -3.319 -5.793 5.793) 8.839 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.847 ( -6.052 -6.052 -0.000) 8.559 1.980 ( -8.064 -8.064 0.000) 11.405 2.238 ( -19.204 -19.204 0.000) 27.158 2.789 ( 5.751 5.751 0.000) 8.133 2.925 ( 3.278 3.278 0.000) 4.636 3.286 ( -4.212 -4.212 0.000) 5.956 3.668 ( 5.808 5.808 -0.000) 8.214 3.961 ( -2.247 -2.247 0.000) 3.178 4.126 ( 6.439 6.439 0.000) 9.106 4.763 ( 3.390 3.390 0.000) 4.794 4.852 ( 19.311 19.311 0.000) 27.309 4.870 ( -4.965 -4.965 0.000) 7.022 5.207 ( 8.209 8.209 0.000) 11.609 5.433 ( -19.757 -19.757 0.000) 27.940 6.069 ( -2.882 -2.882 -0.000) 4.076 6.749 ( -1.766 -1.766 0.000) 2.497 6.783 ( -2.123 -2.123 -0.000) 3.003 6.859 ( -2.866 -2.866 0.000) 4.054 7.194 ( 7.818 7.818 0.000) 11.057 7.665 ( -0.062 -0.062 0.000) 0.088 7.689 ( -3.287 -3.287 0.000) 4.649 7.926 ( -1.579 -1.579 -0.000) 2.233 7.991 ( -3.882 -3.882 0.000) 5.490 8.044 ( -3.972 -3.972 0.000) 5.618 8.485 ( -5.524 -5.524 0.000) 7.813 8.528 ( -7.050 -7.050 0.000) 9.970 8.981 ( -15.350 -15.350 0.000) 21.708 10.089 ( 10.444 10.444 0.000) 14.770 10.225 ( 7.202 7.202 0.000) 10.185 11.036 ( -8.800 -8.800 0.000) 12.445 17.280 ( 1.256 1.256 0.000) 1.777 17.330 ( 0.009 0.009 0.000) 0.012 17.374 ( -0.358 -0.358 0.000) 0.506 17.518 ( 0.971 0.971 0.000) 1.373 17.521 ( 0.677 0.677 0.000) 0.958 17.594 ( -0.675 -0.675 0.000) 0.954 30.727 ( 2.765 2.765 0.000) 3.911 30.808 ( -0.188 -0.188 0.000) 0.266 30.863 ( 1.918 1.918 0.000) 2.713 50.702 ( 7.152 7.152 0.000) 10.114 50.833 ( 4.402 4.402 0.000) 6.226 51.410 ( -5.889 -5.889 0.000) 8.328 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.848 ( -7.913 -7.727 13.277) 17.280 1.928 ( -12.120 -7.071 6.327) 15.392 1.995 ( -13.101 -19.502 4.221) 23.870 2.819 ( 6.159 3.258 -3.383) 7.746 3.027 ( 5.606 0.977 7.311) 9.264 3.211 ( -0.370 -4.719 -0.911) 4.820 3.740 ( 1.665 5.278 -2.594) 6.112 3.966 ( 5.591 0.193 3.613) 6.659 4.154 ( 8.245 2.125 -3.773) 9.313 4.724 ( 3.167 -0.794 -2.145) 3.906 4.914 ( -7.248 -4.548 12.193) 14.896 5.060 ( 17.686 10.324 -3.045) 20.704 5.151 ( -13.848 -19.654 3.906) 24.357 5.280 ( 9.652 9.384 -7.866) 15.592 6.062 ( -0.520 1.571 -1.108) 1.992 6.737 ( -3.174 -0.104 0.132) 3.179 6.754 ( -3.046 -1.313 -0.545) 3.362 6.816 ( -4.306 -0.336 -1.740) 4.656 7.348 ( 6.073 6.294 5.861) 10.528 7.582 ( 0.144 -6.758 -2.748) 7.297 7.693 ( -0.256 -2.554 4.355) 5.055 7.881 ( 1.618 -6.209 2.241) 6.797 7.961 ( -4.137 -1.280 1.037) 4.452 8.003 ( -4.063 -3.249 1.367) 5.379 8.433 ( -10.846 -0.927 -1.289) 10.961 8.464 ( -12.276 -1.925 -0.221) 12.429 8.844 ( -19.322 -9.721 4.870) 22.171 10.077 ( 8.514 11.729 -14.123) 20.236 10.452 ( 6.875 3.031 11.471) 13.712 10.901 ( -10.926 -5.836 -3.260) 12.809 17.293 ( 0.571 1.260 -0.809) 1.603 17.331 ( 0.457 0.305 0.017) 0.550 17.361 ( -0.384 -0.184 -0.867) 0.966 17.531 ( 1.122 0.208 0.364) 1.198 17.536 ( 0.776 0.446 0.669) 1.118 17.584 ( -0.242 -0.660 -0.043) 0.705 30.762 ( 1.604 1.701 0.394) 2.371 30.796 ( 0.758 -0.291 -0.986) 1.277 30.883 ( 1.780 3.052 -2.222) 4.174 50.788 ( 7.255 6.719 -1.725) 10.038 50.852 ( 5.778 3.314 -4.545) 8.064 51.361 ( -5.005 -6.645 5.053) 9.734 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.900 ( -10.366 -10.366 10.366) 17.955 1.904 ( -13.262 -13.262 10.203) 21.351 1.904 ( -11.223 -11.223 14.281) 21.351 2.838 ( 3.712 3.712 -3.712) 6.429 3.160 ( -2.558 -2.558 -3.045) 4.729 3.160 ( 1.177 1.177 4.426) 4.729 3.723 ( 2.839 2.839 -2.839) 4.917 4.121 ( 1.150 1.150 -9.174) 9.317 4.121 ( 6.499 6.499 1.525) 9.317 4.711 ( -0.922 -0.922 0.922) 1.597 5.001 ( -16.116 -16.116 8.118) 24.194 5.001 ( -10.784 -10.784 18.781) 24.194 5.240 ( 9.228 9.228 -16.557) 21.082 5.240 ( 14.114 14.114 -6.785) 21.082 6.055 ( 2.943 2.943 -2.943) 5.097 6.722 ( -1.154 -1.154 0.433) 1.688 6.722 ( -0.673 -0.673 1.394) 1.688 6.773 ( -1.171 -1.171 1.171) 2.028 7.506 ( -2.668 -2.668 -5.311) 6.515 7.506 ( 2.651 2.651 5.328) 6.515 7.729 ( -2.750 -2.750 2.750) 4.764 7.911 ( -2.838 -2.838 2.838) 4.915 7.952 ( -4.002 -4.002 0.647) 5.697 7.952 ( -1.765 -1.765 5.121) 5.697 8.360 ( -4.269 -4.269 2.765) 6.640 8.360 ( -3.266 -3.266 4.770) 6.640 8.745 ( -11.858 -11.858 11.858) 20.538 10.036 ( 11.882 11.882 -11.882) 20.580 10.691 ( -7.109 -7.109 -7.138) 12.330 10.691 ( 2.389 2.389 11.858) 12.330 17.289 ( 0.869 0.869 -0.869) 1.505 17.343 ( -0.051 -0.051 -0.981) 0.983 17.343 ( 0.637 0.637 0.395) 0.983 17.545 ( 0.034 0.034 -0.280) 0.284 17.545 ( 0.198 0.198 0.047) 0.284 17.581 ( -0.161 -0.161 0.161) 0.279 30.785 ( 0.054 0.054 -1.199) 1.201 30.785 ( 0.817 0.817 0.328) 1.201 30.879 ( 3.392 3.392 -3.392) 5.875 50.842 ( 4.472 4.472 -6.558) 9.111 50.842 ( 5.863 5.863 -3.777) 9.111 51.364 ( -6.020 -6.020 6.020) 10.427 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.697 ( -1.628 0.000 0.000) 1.628 1.697 ( -1.628 0.000 0.000) 1.628 2.013 ( -15.710 0.000 0.000) 15.710 2.789 ( 13.031 -0.000 -0.000) 13.031 2.789 ( 13.031 -0.000 -0.000) 13.031 3.092 ( 2.627 -0.000 -0.000) 2.627 3.879 ( 0.049 -0.000 -0.000) 0.049 3.879 ( 0.049 -0.000 -0.000) 0.049 3.982 ( 14.860 -0.000 -0.000) 14.860 4.423 ( 34.017 -0.000 -0.000) 34.017 4.934 ( -10.793 0.000 0.000) 10.793 4.934 ( -10.793 0.000 0.000) 10.793 5.029 ( 15.679 -0.000 -0.000) 15.679 5.293 ( 16.995 -0.000 -0.000) 16.995 6.105 ( -3.453 0.000 0.000) 3.453 6.781 ( -3.715 0.000 0.000) 3.715 6.781 ( -3.715 0.000 0.000) 3.715 6.970 ( -10.672 0.000 0.000) 10.672 7.411 ( 3.981 -0.000 -0.000) 3.981 7.411 ( 3.981 -0.000 -0.000) 3.981 7.611 ( -6.671 0.000 0.000) 6.671 7.729 ( 3.513 -0.000 -0.000) 3.513 7.950 ( -0.135 0.000 0.000) 0.135 7.950 ( -0.135 0.000 0.000) 0.135 8.698 ( -19.263 0.000 0.000) 19.263 8.698 ( -19.263 0.000 0.000) 19.263 9.043 ( -28.324 0.000 0.000) 28.324 10.339 ( 3.705 -0.000 -0.000) 3.705 10.339 ( 3.705 -0.000 -0.000) 3.705 10.969 ( -13.450 0.000 0.000) 13.450 17.330 ( 0.078 -0.000 -0.000) 0.078 17.330 ( 0.078 -0.000 -0.000) 0.078 17.360 ( -0.889 0.000 0.000) 0.889 17.517 ( 1.860 -0.000 -0.000) 1.860 17.517 ( 1.860 -0.000 -0.000) 1.860 17.566 ( 0.301 -0.000 -0.000) 0.301 30.765 ( 0.704 -0.000 -0.000) 0.704 30.794 ( 1.471 -0.000 -0.000) 1.471 30.931 ( 0.110 -0.000 -0.000) 0.110 50.825 ( 8.425 -0.000 -0.000) 8.425 50.825 ( 8.425 -0.000 -0.000) 8.425 51.237 ( -3.047 0.000 0.000) 3.047 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.665 ( -7.142 -4.815 0.000) 8.613 1.729 ( -9.381 -13.663 -0.000) 16.574 1.816 ( -15.532 -3.506 0.000) 15.922 2.922 ( 9.411 3.610 -0.000) 10.079 2.955 ( 9.083 -0.591 -0.000) 9.102 3.153 ( 1.749 -4.014 -0.000) 4.379 3.860 ( 4.090 6.035 0.000) 7.291 3.912 ( 3.511 -1.016 -0.000) 3.655 4.179 ( 11.222 -1.447 -0.000) 11.315 4.714 ( 2.262 -2.994 -0.000) 3.752 4.791 ( -10.544 -0.996 0.000) 10.591 4.869 ( -12.141 -13.045 -0.000) 17.820 5.198 ( 17.908 5.030 -0.000) 18.601 5.452 ( 12.950 6.804 -0.000) 14.629 6.099 ( 3.754 1.866 -0.000) 4.192 6.731 ( -3.819 -0.331 0.000) 3.834 6.737 ( -3.669 -1.256 0.000) 3.878 6.831 ( -7.748 0.624 0.000) 7.773 7.404 ( 4.328 6.948 0.000) 8.186 7.513 ( 3.536 -6.097 -0.000) 7.048 7.605 ( -1.329 -4.546 -0.000) 4.736 7.795 ( 2.482 -3.640 -0.000) 4.406 7.939 ( -2.777 -0.883 0.000) 2.914 7.950 ( -2.865 -2.411 0.000) 3.744 8.446 ( -15.695 0.442 0.000) 15.701 8.449 ( -15.932 -0.154 0.000) 15.933 8.712 ( -23.656 -4.764 0.000) 24.131 10.351 ( 5.937 6.953 0.000) 9.143 10.379 ( 5.441 3.317 -0.000) 6.372 10.837 ( -11.202 -5.131 0.000) 12.321 17.318 ( 0.194 1.356 0.000) 1.370 17.330 ( 0.037 -0.007 -0.000) 0.038 17.357 ( -0.686 -0.822 -0.000) 1.070 17.537 ( 1.451 0.450 -0.000) 1.519 17.538 ( 1.538 0.392 -0.000) 1.587 17.574 ( 0.163 -0.598 -0.000) 0.620 30.774 ( 0.936 0.441 -0.000) 1.035 30.803 ( 0.410 0.281 -0.000) 0.497 30.934 ( 2.262 2.036 -0.000) 3.043 50.888 ( 7.275 5.656 -0.000) 9.215 50.920 ( 6.981 1.757 -0.000) 7.198 51.236 ( -3.823 -5.671 -0.000) 6.839 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.651 ( -8.053 -8.053 -0.000) 11.389 1.724 ( -10.317 -10.317 0.000) 14.591 1.765 ( -15.134 -15.134 0.000) 21.403 2.957 ( 6.229 6.229 0.000) 8.809 3.022 ( 3.811 3.811 0.000) 5.390 3.202 ( -2.057 -2.057 0.000) 2.910 3.843 ( 6.989 6.989 0.000) 9.884 3.957 ( 1.900 1.900 0.000) 2.687 4.278 ( 4.708 4.708 0.000) 6.659 4.714 ( -6.386 -6.386 0.000) 9.031 4.722 ( -5.152 -5.152 0.000) 7.286 4.864 ( -20.892 -20.892 0.000) 29.545 5.333 ( 15.436 15.436 0.000) 21.830 5.473 ( 10.223 10.223 0.000) 14.457 6.118 ( 5.422 5.422 -0.000) 7.668 6.702 ( -1.671 -1.671 0.000) 2.364 6.721 ( -2.285 -2.285 -0.000) 3.232 6.770 ( -3.510 -3.510 0.000) 4.963 7.387 ( 6.074 6.074 0.000) 8.590 7.603 ( -2.827 -2.827 0.000) 3.998 7.632 ( -2.095 -2.095 0.000) 2.962 7.880 ( -1.730 -1.730 -0.000) 2.446 7.890 ( -3.236 -3.236 0.000) 4.576 7.936 ( -3.750 -3.750 0.000) 5.304 8.323 ( -6.059 -6.059 0.000) 8.568 8.333 ( -6.861 -6.861 0.000) 9.702 8.575 ( -14.101 -14.101 0.000) 19.941 10.340 ( 7.661 7.661 0.000) 10.834 10.394 ( 5.255 5.255 0.000) 7.432 10.798 ( -8.280 -8.280 0.000) 11.709 17.309 ( 0.861 0.861 0.000) 1.218 17.331 ( 0.007 0.007 0.000) 0.009 17.358 ( -0.713 -0.713 0.000) 1.009 17.543 ( 0.944 0.944 0.000) 1.335 17.546 ( 0.980 0.980 0.000) 1.386 17.581 ( -0.309 -0.309 0.000) 0.437 30.777 ( 1.026 1.026 0.000) 1.451 30.803 ( -0.187 -0.187 0.000) 0.264 30.936 ( 3.107 3.107 0.000) 4.394 50.895 ( 6.664 6.664 0.000) 9.425 50.957 ( 4.430 4.430 0.000) 6.265 51.254 ( -5.315 -5.315 0.000) 7.517 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.620 ( -10.361 -7.643 7.643) 14.973 1.629 ( -10.806 -8.215 8.215) 15.867 1.660 ( -12.714 -6.363 6.363) 15.576 2.970 ( 6.615 5.293 -5.293) 9.990 3.098 ( 5.217 -1.967 1.967) 5.912 3.169 ( -0.546 -0.584 0.584) 0.991 3.851 ( 4.436 6.334 -6.334) 9.996 4.064 ( 9.821 -4.522 4.522) 11.720 4.268 ( 3.200 3.720 -3.720) 6.157 4.663 ( -6.181 -2.848 2.848) 7.377 4.697 ( -11.660 -5.737 5.737) 14.204 4.698 ( -18.125 -9.896 9.896) 22.899 5.438 ( 18.786 5.141 -5.141) 20.144 5.546 ( 8.692 8.000 -8.000) 14.267 6.161 ( 7.157 3.794 -3.794) 8.945 6.695 ( -2.273 -0.781 0.781) 2.527 6.699 ( -2.377 -0.946 0.946) 2.727 6.744 ( -4.814 -0.747 0.747) 4.929 7.474 ( 4.160 0.489 -0.489) 4.217 7.529 ( 0.596 -0.445 0.445) 0.867 7.633 ( -1.356 -4.013 4.013) 5.835 7.838 ( 1.006 -2.557 2.557) 3.753 7.891 ( -4.185 -0.526 0.526) 4.251 7.909 ( -4.716 -1.364 1.364) 5.095 8.279 ( -8.388 -1.687 1.687) 8.721 8.287 ( -9.172 -1.988 1.988) 9.593 8.481 ( -16.280 -7.029 7.029) 19.075 10.324 ( 6.878 8.946 -8.946) 14.400 10.532 ( 5.494 -4.292 4.292) 8.187 10.706 ( -9.491 -1.272 1.272) 9.660 17.313 ( 0.391 0.846 -0.846) 1.259 17.336 ( 0.223 -0.348 0.348) 0.541 17.349 ( -0.739 -0.201 0.201) 0.792 17.551 ( 1.110 0.404 -0.404) 1.249 17.554 ( 0.913 0.369 -0.369) 1.052 17.577 ( 0.013 -0.156 0.156) 0.221 30.786 ( 0.857 0.026 -0.026) 0.858 30.800 ( -0.272 0.331 -0.331) 0.542 30.958 ( 3.105 2.132 -2.132) 4.328 50.955 ( 5.919 3.710 -3.710) 7.910 50.971 ( 4.979 3.457 -3.457) 6.978 51.220 ( -4.184 -4.483 4.483) 7.596 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.509 ( -9.587 0.000 0.000) 9.587 1.509 ( -9.587 0.000 0.000) 9.587 1.576 ( -14.769 0.000 0.000) 14.769 3.067 ( 6.890 -0.000 -0.000) 6.890 3.067 ( 6.890 -0.000 -0.000) 6.890 3.143 ( 1.149 -0.000 -0.000) 1.149 3.983 ( 7.285 -0.000 -0.000) 7.285 3.983 ( 7.285 -0.000 -0.000) 7.285 4.300 ( 8.111 -0.000 -0.000) 8.111 4.522 ( -19.335 0.000 0.000) 19.335 4.634 ( -11.084 0.000 0.000) 11.084 4.634 ( -11.084 0.000 0.000) 11.084 5.509 ( 19.486 -0.000 -0.000) 19.486 5.656 ( 9.421 -0.000 -0.000) 9.421 6.218 ( 9.216 -0.000 -0.000) 9.216 6.683 ( -2.750 0.000 0.000) 2.750 6.683 ( -2.750 0.000 0.000) 2.750 6.734 ( -6.269 0.000 0.000) 6.269 7.517 ( 2.676 -0.000 -0.000) 2.676 7.517 ( 2.676 -0.000 -0.000) 2.676 7.541 ( -0.426 0.000 0.000) 0.426 7.801 ( 1.723 -0.000 -0.000) 1.723 7.887 ( -3.990 0.000 0.000) 3.990 7.887 ( -3.990 0.000 0.000) 3.990 8.259 ( -10.969 0.000 0.000) 10.969 8.259 ( -10.969 0.000 0.000) 10.969 8.384 ( -18.484 0.000 0.000) 18.484 10.472 ( 4.784 -0.000 -0.000) 4.784 10.472 ( 4.784 -0.000 -0.000) 4.784 10.663 ( -8.453 0.000 0.000) 8.453 17.331 ( 0.016 -0.000 -0.000) 0.016 17.331 ( 0.016 -0.000 -0.000) 0.016 17.339 ( -0.597 0.000 0.000) 0.597 17.559 ( 1.199 -0.000 -0.000) 1.199 17.559 ( 1.199 -0.000 -0.000) 1.199 17.573 ( 0.217 -0.000 -0.000) 0.217 30.786 ( 0.723 -0.000 -0.000) 0.723 30.804 ( -0.351 0.000 0.000) 0.351 30.987 ( 3.033 -0.000 -0.000) 3.033 51.019 ( 5.426 -0.000 -0.000) 5.426 51.019 ( 5.426 -0.000 -0.000) 5.426 51.145 ( -3.196 0.000 0.000) 3.196 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( -6.510 -6.510 -0.000) 9.206 1.450 ( -7.802 -7.802 0.000) 11.033 1.464 ( -7.975 -7.975 0.000) 11.278 3.101 ( 4.021 4.021 -0.000) 5.687 3.117 ( 2.827 2.827 0.000) 3.998 3.167 ( -0.726 -0.726 0.000) 1.026 4.036 ( 6.952 6.952 0.000) 9.831 4.056 ( 5.056 5.056 0.000) 7.150 4.369 ( -14.258 -14.258 0.000) 20.164 4.376 ( 2.463 2.463 0.000) 3.484 4.534 ( -6.641 -6.641 0.000) 9.392 4.545 ( -7.117 -7.117 0.000) 10.065 5.666 ( 8.706 8.706 0.000) 12.312 5.702 ( 6.078 6.078 -0.000) 8.596 6.289 ( 5.902 5.902 -0.000) 8.346 6.663 ( -1.099 -1.099 0.000) 1.554 6.668 ( -1.465 -1.465 -0.000) 2.072 6.684 ( -2.544 -2.544 0.000) 3.598 7.505 ( 2.528 2.528 0.000) 3.575 7.548 ( -1.148 -1.148 0.000) 1.624 7.569 ( -2.191 -2.191 0.000) 3.098 7.832 ( -0.974 -0.974 -0.000) 1.378 7.839 ( -1.142 -1.142 0.000) 1.614 7.853 ( -2.173 -2.173 0.000) 3.073 8.180 ( -4.126 -4.126 -0.000) 5.835 8.181 ( -4.060 -4.060 0.000) 5.742 8.252 ( -9.059 -9.059 0.000) 12.811 10.494 ( 3.738 3.738 0.000) 5.286 10.505 ( 2.846 2.846 0.000) 4.025 10.613 ( -4.976 -4.976 0.000) 7.036 17.326 ( 0.381 0.381 0.000) 0.539 17.331 ( 0.003 0.003 0.000) 0.004 17.339 ( -0.593 -0.593 0.000) 0.838 17.567 ( 0.682 0.682 0.000) 0.965 17.568 ( 0.611 0.611 0.000) 0.864 17.577 ( -0.034 -0.034 -0.000) 0.048 30.794 ( 0.307 0.307 0.000) 0.434 30.799 ( -0.115 -0.115 -0.000) 0.162 31.009 ( 2.010 2.010 0.000) 2.842 51.042 ( 3.909 3.909 0.000) 5.528 51.057 ( 2.753 2.753 0.000) 3.893 51.138 ( -3.038 -3.038 -0.000) 4.297 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( 0.000 0.000 0.000) 0.000 1.346 ( 0.000 0.000 0.000) 0.000 1.346 ( 0.000 0.000 0.000) 0.000 3.158 ( 0.000 0.000 0.000) 0.000 3.158 ( 0.000 0.000 0.000) 0.000 3.158 ( 0.000 0.000 0.000) 0.000 4.164 ( 0.000 0.000 0.000) 0.000 4.164 ( 0.000 0.000 0.000) 0.000 4.164 ( 0.000 0.000 0.000) 0.000 4.410 ( -0.000 -0.000 0.000) 0.000 4.410 ( 0.000 0.000 0.000) 0.000 4.410 ( 0.000 0.000 0.000) 0.000 5.786 ( 0.000 0.000 0.000) 0.000 5.786 ( 0.000 0.000 0.000) 0.000 6.378 ( -0.000 -0.000 -0.000) 0.000 6.648 ( 0.000 0.000 0.000) 0.000 6.648 ( 0.000 0.000 0.000) 0.000 6.648 ( 0.000 0.000 0.000) 0.000 7.535 ( 0.000 0.000 0.000) 0.000 7.535 ( 0.000 0.000 0.000) 0.000 7.535 ( 0.000 0.000 0.000) 0.000 7.823 ( 0.000 0.000 0.000) 0.000 7.823 ( 0.000 0.000 0.000) 0.000 7.823 ( 0.000 0.000 0.000) 0.000 8.123 ( 0.000 0.000 0.000) 0.000 8.123 ( 0.000 0.000 0.000) 0.000 8.123 ( 0.000 0.000 0.000) 0.000 10.544 ( 0.000 0.000 0.000) 0.000 10.544 ( 0.000 0.000 0.000) 0.000 10.544 ( 0.000 0.000 0.000) 0.000 17.331 ( 0.000 0.000 0.000) 0.000 17.331 ( 0.000 0.000 0.000) 0.000 17.331 ( 0.000 0.000 0.000) 0.000 17.576 ( 0.000 0.000 0.000) 0.000 17.576 ( 0.000 0.000 0.000) 0.000 17.576 ( 0.000 0.000 0.000) 0.000 30.797 ( 0.000 0.000 0.000) 0.000 30.797 ( 0.000 0.000 0.000) 0.000 31.037 ( 0.000 0.000 0.000) 0.000 51.096 ( 0.000 0.000 0.000) 0.000 51.096 ( 0.000 0.000 0.000) 0.000 51.096 ( 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 10.0 435.304 435.304 435.304 0.000 -0.000 -0.000 3/42000 20.0 113.442 113.442 113.442 0.000 -0.000 -0.000 3/42000 30.0 52.628 52.628 52.628 0.000 -0.000 -0.000 3/42000 40.0 29.760 29.760 29.760 0.000 -0.000 -0.000 3/42000 50.0 19.490 19.490 19.490 0.000 -0.000 -0.000 3/42000 60.0 14.078 14.078 14.078 0.000 -0.000 -0.000 3/42000 70.0 10.869 10.869 10.869 0.000 -0.000 -0.000 3/42000 80.0 8.798 8.798 8.798 0.000 -0.000 -0.000 3/42000 90.0 7.373 7.373 7.373 0.000 -0.000 -0.000 3/42000 100.0 6.344 6.344 6.344 0.000 -0.000 -0.000 3/42000 110.0 5.569 5.569 5.569 0.000 -0.000 -0.000 3/42000 120.0 4.968 4.968 4.968 0.000 -0.000 -0.000 3/42000 130.0 4.488 4.488 4.488 0.000 -0.000 -0.000 3/42000 140.0 4.095 4.095 4.095 0.000 -0.000 -0.000 3/42000 150.0 3.769 3.769 3.769 0.000 -0.000 -0.000 3/42000 160.0 3.494 3.494 3.494 0.000 -0.000 -0.000 3/42000 170.0 3.258 3.258 3.258 0.000 -0.000 -0.000 3/42000 180.0 3.053 3.053 3.053 0.000 -0.000 -0.000 3/42000 190.0 2.874 2.874 2.874 0.000 -0.000 -0.000 3/42000 200.0 2.715 2.715 2.715 0.000 -0.000 -0.000 3/42000 210.0 2.574 2.574 2.574 0.000 -0.000 -0.000 3/42000 220.0 2.448 2.448 2.448 0.000 -0.000 -0.000 3/42000 230.0 2.334 2.334 2.334 0.000 -0.000 -0.000 3/42000 240.0 2.231 2.231 2.231 0.000 -0.000 -0.000 3/42000 250.0 2.137 2.137 2.137 0.000 -0.000 -0.000 3/42000 260.0 2.050 2.050 2.050 0.000 -0.000 -0.000 3/42000 270.0 1.971 1.971 1.971 0.000 -0.000 -0.000 3/42000 280.0 1.899 1.899 1.899 0.000 -0.000 -0.000 3/42000 290.0 1.831 1.831 1.831 0.000 -0.000 -0.000 3/42000 300.0 1.769 1.769 1.769 0.000 -0.000 -0.000 3/42000 310.0 1.711 1.711 1.711 0.000 -0.000 -0.000 3/42000 320.0 1.656 1.656 1.656 0.000 -0.000 -0.000 3/42000 330.0 1.606 1.606 1.606 0.000 -0.000 -0.000 3/42000 340.0 1.558 1.558 1.558 0.000 -0.000 -0.000 3/42000 350.0 1.513 1.513 1.513 0.000 -0.000 -0.000 3/42000 360.0 1.471 1.471 1.471 0.000 -0.000 -0.000 3/42000 370.0 1.432 1.432 1.432 0.000 -0.000 -0.000 3/42000 380.0 1.394 1.394 1.394 0.000 -0.000 -0.000 3/42000 390.0 1.359 1.359 1.359 0.000 -0.000 -0.000 3/42000 400.0 1.326 1.326 1.326 0.000 -0.000 -0.000 3/42000 410.0 1.294 1.294 1.294 0.000 -0.000 -0.000 3/42000 420.0 1.264 1.264 1.264 0.000 -0.000 -0.000 3/42000 430.0 1.235 1.235 1.235 0.000 -0.000 -0.000 3/42000 440.0 1.208 1.208 1.208 0.000 -0.000 -0.000 3/42000 450.0 1.181 1.181 1.181 0.000 -0.000 -0.000 3/42000 460.0 1.156 1.156 1.156 0.000 -0.000 -0.000 3/42000 470.0 1.133 1.133 1.133 0.000 -0.000 -0.000 3/42000 480.0 1.110 1.110 1.110 0.000 -0.000 -0.000 3/42000 490.0 1.088 1.088 1.088 0.000 -0.000 -0.000 3/42000 500.0 1.067 1.067 1.067 0.000 -0.000 -0.000 3/42000 510.0 1.047 1.047 1.047 0.000 -0.000 -0.000 3/42000 520.0 1.028 1.028 1.028 0.000 -0.000 -0.000 3/42000 530.0 1.009 1.009 1.009 0.000 -0.000 -0.000 3/42000 540.0 0.991 0.991 0.991 0.000 -0.000 -0.000 3/42000 550.0 0.974 0.974 0.974 0.000 -0.000 -0.000 3/42000 560.0 0.958 0.958 0.958 0.000 -0.000 -0.000 3/42000 570.0 0.942 0.942 0.942 0.000 -0.000 -0.000 3/42000 580.0 0.926 0.926 0.926 0.000 -0.000 -0.000 3/42000 590.0 0.911 0.911 0.911 0.000 -0.000 -0.000 3/42000 600.0 0.897 0.897 0.897 0.000 -0.000 -0.000 3/42000 610.0 0.883 0.883 0.883 0.000 -0.000 -0.000 3/42000 620.0 0.870 0.870 0.870 0.000 -0.000 -0.000 3/42000 630.0 0.857 0.857 0.857 0.000 -0.000 -0.000 3/42000 640.0 0.844 0.844 0.844 0.000 -0.000 -0.000 3/42000 650.0 0.832 0.832 0.832 0.000 -0.000 -0.000 3/42000 660.0 0.820 0.820 0.820 0.000 -0.000 -0.000 3/42000 670.0 0.809 0.809 0.809 0.000 -0.000 -0.000 3/42000 680.0 0.797 0.797 0.797 0.000 -0.000 -0.000 3/42000 690.0 0.787 0.787 0.787 0.000 -0.000 -0.000 3/42000 700.0 0.776 0.776 0.776 0.000 -0.000 -0.000 3/42000 710.0 0.766 0.766 0.766 0.000 -0.000 -0.000 3/42000 720.0 0.756 0.756 0.756 0.000 -0.000 -0.000 3/42000 730.0 0.746 0.746 0.746 0.000 -0.000 -0.000 3/42000 740.0 0.737 0.737 0.737 0.000 -0.000 -0.000 3/42000 750.0 0.728 0.728 0.728 0.000 -0.000 -0.000 3/42000 760.0 0.719 0.719 0.719 0.000 -0.000 -0.000 3/42000 770.0 0.710 0.710 0.710 0.000 -0.000 -0.000 3/42000 780.0 0.702 0.702 0.702 0.000 -0.000 -0.000 3/42000 790.0 0.694 0.694 0.694 0.000 -0.000 -0.000 3/42000 800.0 0.686 0.686 0.686 0.000 -0.000 -0.000 3/42000 810.0 0.678 0.678 0.678 0.000 -0.000 -0.000 3/42000 820.0 0.670 0.670 0.670 0.000 -0.000 -0.000 3/42000 830.0 0.663 0.663 0.663 0.000 -0.000 -0.000 3/42000 840.0 0.656 0.656 0.656 0.000 -0.000 -0.000 3/42000 850.0 0.648 0.648 0.648 0.000 -0.000 -0.000 3/42000 860.0 0.642 0.642 0.642 0.000 -0.000 -0.000 3/42000 870.0 0.635 0.635 0.635 0.000 -0.000 -0.000 3/42000 880.0 0.628 0.628 0.628 0.000 -0.000 -0.000 3/42000 890.0 0.622 0.622 0.622 0.000 -0.000 -0.000 3/42000 900.0 0.615 0.615 0.615 0.000 -0.000 -0.000 3/42000 910.0 0.609 0.609 0.609 0.000 -0.000 -0.000 3/42000 920.0 0.603 0.603 0.603 0.000 -0.000 -0.000 3/42000 930.0 0.597 0.597 0.597 0.000 -0.000 -0.000 3/42000 940.0 0.591 0.591 0.591 0.000 -0.000 -0.000 3/42000 950.0 0.586 0.586 0.586 0.000 -0.000 -0.000 3/42000 960.0 0.580 0.580 0.580 0.000 -0.000 -0.000 3/42000 970.0 0.575 0.575 0.575 0.000 -0.000 -0.000 3/42000 980.0 0.569 0.569 0.569 0.000 -0.000 -0.000 3/42000 990.0 0.564 0.564 0.564 0.000 -0.000 -0.000 3/42000 1000.0 0.559 0.559 0.559 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 23:29:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|