----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:57:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.132378390000000 3.132378390000000 2.750431785000000 b 3.132378390000000 -3.132378390000000 2.750431785000000 c 3.132378390000000 3.132378390000000 -2.750431785000000 Atomic positions (fractional): *1 B 0.50000000000000 0.50000000000000 0.00000000000000 10.811 2 B 0.25000000000000 0.75000000000000 0.50000000000000 10.811 *3 O 0.67487285865575 0.49715427653624 0.82228141788050 15.999 4 O 0.60259144077525 0.92487285865575 0.67771858211950 15.999 5 O 0.14740855922475 0.32512714134425 0.82228141788050 15.999 6 O 0.07512714134425 0.75284572346376 0.67771858211950 15.999 7 O 0.07512714134425 0.39740855922475 0.32228141788050 15.999 8 O 0.50284572346376 0.32512714134425 0.17771858211950 15.999 9 O 0.67487285865575 0.85259144077525 0.17771858211950 15.999 10 O 0.24715427653624 0.92487285865575 0.32228141788050 15.999 *11 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 12 Nb 0.75000000000000 0.25000000000000 0.50000000000000 92.906 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.264756780000001 0.000000000000000 0.000000000000000 b 0.000000000000000 6.264756780000001 0.000000000000000 c 0.000000000000000 0.000000000000000 5.500863570000000 Atomic positions (fractional): *1 B 0.00000000000000 0.00000000000000 0.50000000000000 10.811 > 1 2 B 0.00000000000000 0.50000000000000 0.75000000000000 10.811 > 2 3 B 0.50000000000000 0.50000000000000 0.00000000000000 10.811 > 1 4 B 0.50000000000000 0.00000000000000 0.25000000000000 10.811 > 2 *5 O 0.32228141788050 0.50000000000000 0.17487285865575 15.999 > 3 6 O 0.00000000000000 0.67771858211950 0.92487285865575 15.999 > 4 7 O 0.50000000000000 0.32228141788050 0.82512714134425 15.999 > 5 8 O 0.17771858211950 0.50000000000000 0.57512714134425 15.999 > 6 9 O 0.82228141788050 0.50000000000000 0.57512714134425 15.999 > 7 10 O 0.00000000000000 0.17771858211950 0.32512714134425 15.999 > 8 11 O 0.17771858211950 0.00000000000000 0.67487285865575 15.999 > 9 12 O 0.00000000000000 0.32228141788050 0.92487285865575 15.999 > 10 13 O 0.82228141788050 0.00000000000000 0.67487285865575 15.999 > 3 14 O 0.50000000000000 0.17771858211950 0.42487285865575 15.999 > 4 15 O 0.00000000000000 0.82228141788050 0.32512714134425 15.999 > 5 16 O 0.67771858211950 0.00000000000000 0.07512714134425 15.999 > 6 17 O 0.32228141788050 0.00000000000000 0.07512714134425 15.999 > 7 18 O 0.50000000000000 0.67771858211950 0.82512714134425 15.999 > 8 19 O 0.67771858211950 0.50000000000000 0.17487285865575 15.999 > 9 20 O 0.50000000000000 0.82228141788050 0.42487285865575 15.999 > 10 *21 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 > 11 22 Nb 0.50000000000000 0.00000000000000 0.75000000000000 92.906 > 12 23 Nb 0.50000000000000 0.50000000000000 0.50000000000000 92.906 > 11 24 Nb 0.00000000000000 0.50000000000000 0.25000000000000 92.906 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 6.264756780000001 0.000000000000000 0.000000000000000 b 0.000000000000000 6.264756780000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.001727140000000 Atomic positions (fractional): *1 B 0.00000000000000 0.00000000000000 0.25000000000000 10.811 > 1 2 B 0.00000000000000 0.00000000000000 0.75000000000000 10.811 > 1 3 B 0.00000000000000 0.50000000000000 0.37500000000000 10.811 > 2 4 B 0.00000000000000 0.50000000000000 0.87500000000000 10.811 > 2 5 B 0.50000000000000 0.50000000000000 0.00000000000000 10.811 > 1 6 B 0.50000000000000 0.50000000000000 0.50000000000000 10.811 > 1 7 B 0.50000000000000 0.00000000000000 0.12500000000000 10.811 > 2 8 B 0.50000000000000 0.00000000000000 0.62500000000000 10.811 > 2 *9 O 0.32228141788050 0.50000000000000 0.08743642932787 15.999 > 3 10 O 0.32228141788050 0.50000000000000 0.58743642932787 15.999 > 3 11 O 0.00000000000000 0.67771858211950 0.46243642932787 15.999 > 4 12 O 0.00000000000000 0.67771858211950 0.96243642932787 15.999 > 4 13 O 0.50000000000000 0.32228141788050 0.41256357067213 15.999 > 5 14 O 0.50000000000000 0.32228141788050 0.91256357067213 15.999 > 5 15 O 0.17771858211950 0.50000000000000 0.28756357067213 15.999 > 6 16 O 0.17771858211950 0.50000000000000 0.78756357067213 15.999 > 6 17 O 0.82228141788050 0.50000000000000 0.28756357067213 15.999 > 7 18 O 0.82228141788050 0.50000000000000 0.78756357067213 15.999 > 7 19 O 0.00000000000000 0.17771858211950 0.16256357067213 15.999 > 8 20 O 0.00000000000000 0.17771858211950 0.66256357067213 15.999 > 8 21 O 0.17771858211950 0.00000000000000 0.33743642932787 15.999 > 9 22 O 0.17771858211950 0.00000000000000 0.83743642932787 15.999 > 9 23 O 0.00000000000000 0.32228141788050 0.46243642932787 15.999 > 10 24 O 0.00000000000000 0.32228141788050 0.96243642932787 15.999 > 10 25 O 0.82228141788050 0.00000000000000 0.33743642932787 15.999 > 3 26 O 0.82228141788050 0.00000000000000 0.83743642932787 15.999 > 3 27 O 0.50000000000000 0.17771858211950 0.21243642932787 15.999 > 4 28 O 0.50000000000000 0.17771858211950 0.71243642932787 15.999 > 4 29 O 0.00000000000000 0.82228141788050 0.16256357067213 15.999 > 5 30 O 0.00000000000000 0.82228141788050 0.66256357067213 15.999 > 5 31 O 0.67771858211950 0.00000000000000 0.03756357067213 15.999 > 6 32 O 0.67771858211950 0.00000000000000 0.53756357067213 15.999 > 6 33 O 0.32228141788050 0.00000000000000 0.03756357067213 15.999 > 7 34 O 0.32228141788050 0.00000000000000 0.53756357067213 15.999 > 7 35 O 0.50000000000000 0.67771858211950 0.41256357067213 15.999 > 8 36 O 0.50000000000000 0.67771858211950 0.91256357067213 15.999 > 8 37 O 0.67771858211950 0.50000000000000 0.08743642932787 15.999 > 9 38 O 0.67771858211950 0.50000000000000 0.58743642932787 15.999 > 9 39 O 0.50000000000000 0.82228141788050 0.21243642932787 15.999 > 10 40 O 0.50000000000000 0.82228141788050 0.71243642932787 15.999 > 10 *41 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 > 11 42 Nb 0.00000000000000 0.00000000000000 0.50000000000000 92.906 > 11 43 Nb 0.50000000000000 0.00000000000000 0.37500000000000 92.906 > 12 44 Nb 0.50000000000000 0.00000000000000 0.87500000000000 92.906 > 12 45 Nb 0.50000000000000 0.50000000000000 0.25000000000000 92.906 > 11 46 Nb 0.50000000000000 0.50000000000000 0.75000000000000 92.906 > 11 47 Nb 0.00000000000000 0.50000000000000 0.12500000000000 92.906 > 12 48 Nb 0.00000000000000 0.50000000000000 0.62500000000000 92.906 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.1670241 0.0000000 0.0000000 0.0000000 6.1670241 0.0000000 0.0000000 0.0000000 6.0188279 -------------------------- Born effective charges -------------------------- 1 B 2.7259922 0.0000000 0.0000000 0.0000000 2.7259922 0.0000000 0.0000000 0.0000000 4.2572181 2 B 2.7259922 0.0000000 0.0000000 0.0000000 2.7259922 0.0000000 0.0000000 0.0000000 4.2572181 3 O -3.7317040 0.0000000 0.3069169 0.0000000 -1.0556851 0.0000000 -0.0374152 0.0000000 -2.3108290 4 O -1.0556851 0.0000000 0.0000000 0.0000000 -3.7317040 -0.3069169 0.0000000 0.0374152 -2.3108290 5 O -1.0556851 0.0000000 0.0000000 0.0000000 -3.7317040 -0.3069169 0.0000000 0.0374152 -2.3108290 6 O -3.7317040 0.0000000 0.3069169 0.0000000 -1.0556851 0.0000000 -0.0374152 0.0000000 -2.3108290 7 O -3.7317040 0.0000000 -0.3069169 0.0000000 -1.0556851 0.0000000 0.0374152 0.0000000 -2.3108290 8 O -1.0556851 0.0000000 0.0000000 0.0000000 -3.7317040 0.3069169 0.0000000 -0.0374152 -2.3108290 9 O -3.7317040 0.0000000 -0.3069169 0.0000000 -1.0556851 0.0000000 0.0374152 0.0000000 -2.3108290 10 O -1.0556851 0.0000000 0.0000000 0.0000000 -3.7317040 0.3069169 0.0000000 -0.0374152 -2.3108290 11 Nb 6.8487858 0.0000000 0.0000000 0.0000000 6.8487858 0.0000000 0.0000000 0.0000000 4.9860979 12 Nb 6.8487858 0.0000000 0.0000000 0.0000000 6.8487858 0.0000000 0.0000000 0.0000000 4.9860979 ---------------------------------------------------------------------------- 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: 144/144 Permutation basis: 3276/3276 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 217 Number of blocks in projector: 225 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 5 --- Eigsh_solver_block: 1 / 5 --- Block_size: 90 Use standard eigh solver. --- Eigsh_solver_block: 2 / 5 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 3 / 5 --- Block_size: 51 Use standard eigh solver. --- Eigsh_solver_block: 4 / 5 --- Block_size: 6 Use standard eigh solver. --- Eigsh_solver_block: 5 / 5 --- Block_size: 6 Use standard eigh solver. Tree of FC basis block matrices: - (217, 208), data: False |-- (6, 6), data: True |-- (6, 6), data: True |-- (51, 48), data: True |-- (64, 62), data: True |-- (90, 86), data: True ----- Solver_atoms: 1 -- 48 / 48 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 160 - Time: 0.061 Solver_block: 160 / 160 - Time: 0.033 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.096 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 144/144 Permutation basis: 3276/3276 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 217 Number of blocks in projector: 225 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 5 --- Eigsh_solver_block: 1 / 5 --- Block_size: 90 Use standard eigh solver. --- Eigsh_solver_block: 2 / 5 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 3 / 5 --- Block_size: 51 Use standard eigh solver. --- Eigsh_solver_block: 4 / 5 --- Block_size: 6 Use standard eigh solver. --- Eigsh_solver_block: 5 / 5 --- Block_size: 6 Use standard eigh solver. Tree of FC basis block matrices: - (217, 208), data: False |-- (6, 6), data: True |-- (6, 6), data: True |-- (51, 48), data: True |-- (64, 62), data: True |-- (90, 86), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:57:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:57:22]------------------------- 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: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.132378390000000 3.132378390000000 2.750431785000000 b 3.132378390000000 -3.132378390000000 2.750431785000000 c 3.132378390000000 3.132378390000000 -2.750431785000000 Atomic positions (fractional): 1 B 0.50000000000000 0.50000000000000 0.00000000000000 10.811 2 B 0.25000000000000 0.75000000000000 0.50000000000000 10.811 3 O 0.67487285865575 0.49715427653624 0.82228141788050 15.999 4 O 0.60259144077525 0.92487285865575 0.67771858211950 15.999 5 O 0.14740855922475 0.32512714134425 0.82228141788050 15.999 6 O 0.07512714134425 0.75284572346376 0.67771858211950 15.999 7 O 0.07512714134425 0.39740855922475 0.32228141788050 15.999 8 O 0.50284572346376 0.32512714134425 0.17771858211950 15.999 9 O 0.67487285865575 0.85259144077525 0.17771858211950 15.999 10 O 0.24715427653624 0.92487285865575 0.32228141788050 15.999 11 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 12 Nb 0.75000000000000 0.25000000000000 0.50000000000000 92.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 6.264756780000001 0.000000000000000 0.000000000000000 b 0.000000000000000 6.264756780000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.001727140000000 Atomic positions (fractional): 1 B 0.00000000000000 0.00000000000000 0.25000000000000 10.811 > 1 2 B 0.00000000000000 0.00000000000000 0.75000000000000 10.811 > 1 3 B 0.00000000000000 0.50000000000000 0.37500000000000 10.811 > 3 4 B 0.00000000000000 0.50000000000000 0.87500000000000 10.811 > 3 5 B 0.50000000000000 0.50000000000000 0.00000000000000 10.811 > 1 6 B 0.50000000000000 0.50000000000000 0.50000000000000 10.811 > 1 7 B 0.50000000000000 0.00000000000000 0.12500000000000 10.811 > 3 8 B 0.50000000000000 0.00000000000000 0.62500000000000 10.811 > 3 9 O 0.32228141788050 0.50000000000000 0.08743642932787 15.999 > 9 10 O 0.32228141788050 0.50000000000000 0.58743642932787 15.999 > 9 11 O 0.00000000000000 0.67771858211950 0.46243642932787 15.999 > 11 12 O 0.00000000000000 0.67771858211950 0.96243642932787 15.999 > 11 13 O 0.50000000000000 0.32228141788050 0.41256357067213 15.999 > 13 14 O 0.50000000000000 0.32228141788050 0.91256357067213 15.999 > 13 15 O 0.17771858211950 0.50000000000000 0.28756357067213 15.999 > 15 16 O 0.17771858211950 0.50000000000000 0.78756357067213 15.999 > 15 17 O 0.82228141788050 0.50000000000000 0.28756357067213 15.999 > 17 18 O 0.82228141788050 0.50000000000000 0.78756357067213 15.999 > 17 19 O 0.00000000000000 0.17771858211950 0.16256357067213 15.999 > 19 20 O 0.00000000000000 0.17771858211950 0.66256357067213 15.999 > 19 21 O 0.17771858211950 0.00000000000000 0.33743642932787 15.999 > 21 22 O 0.17771858211950 0.00000000000000 0.83743642932787 15.999 > 21 23 O 0.00000000000000 0.32228141788050 0.46243642932787 15.999 > 23 24 O 0.00000000000000 0.32228141788050 0.96243642932787 15.999 > 23 25 O 0.82228141788050 0.00000000000000 0.33743642932787 15.999 > 9 26 O 0.82228141788050 0.00000000000000 0.83743642932787 15.999 > 9 27 O 0.50000000000000 0.17771858211950 0.21243642932787 15.999 > 11 28 O 0.50000000000000 0.17771858211950 0.71243642932787 15.999 > 11 29 O 0.00000000000000 0.82228141788050 0.16256357067213 15.999 > 13 30 O 0.00000000000000 0.82228141788050 0.66256357067213 15.999 > 13 31 O 0.67771858211950 0.00000000000000 0.03756357067213 15.999 > 15 32 O 0.67771858211950 0.00000000000000 0.53756357067213 15.999 > 15 33 O 0.32228141788050 0.00000000000000 0.03756357067213 15.999 > 17 34 O 0.32228141788050 0.00000000000000 0.53756357067213 15.999 > 17 35 O 0.50000000000000 0.67771858211950 0.41256357067213 15.999 > 19 36 O 0.50000000000000 0.67771858211950 0.91256357067213 15.999 > 19 37 O 0.67771858211950 0.50000000000000 0.08743642932787 15.999 > 21 38 O 0.67771858211950 0.50000000000000 0.58743642932787 15.999 > 21 39 O 0.50000000000000 0.82228141788050 0.21243642932787 15.999 > 23 40 O 0.50000000000000 0.82228141788050 0.71243642932787 15.999 > 23 41 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 > 41 42 Nb 0.00000000000000 0.00000000000000 0.50000000000000 92.906 > 41 43 Nb 0.50000000000000 0.00000000000000 0.37500000000000 92.906 > 43 44 Nb 0.50000000000000 0.00000000000000 0.87500000000000 92.906 > 43 45 Nb 0.50000000000000 0.50000000000000 0.25000000000000 92.906 > 41 46 Nb 0.50000000000000 0.50000000000000 0.75000000000000 92.906 > 41 47 Nb 0.00000000000000 0.50000000000000 0.12500000000000 92.906 > 43 48 Nb 0.00000000000000 0.50000000000000 0.62500000000000 92.906 > 43 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.1670241 0.0000000 0.0000000 0.0000000 6.1670241 0.0000000 0.0000000 0.0000000 6.0188279 -------------------------- Born effective charges -------------------------- 1 B 2.7259922 0.0000000 0.0000000 0.0000000 2.7259922 0.0000000 0.0000000 0.0000000 4.2572181 2 B 2.7259922 0.0000000 0.0000000 0.0000000 2.7259922 0.0000000 0.0000000 0.0000000 4.2572181 3 O -3.7317040 0.0000000 0.3069169 0.0000000 -1.0556851 0.0000000 -0.0374152 0.0000000 -2.3108290 4 O -1.0556851 0.0000000 0.0000000 0.0000000 -3.7317040 -0.3069169 0.0000000 0.0374152 -2.3108290 5 O -1.0556851 0.0000000 0.0000000 0.0000000 -3.7317040 -0.3069169 0.0000000 0.0374152 -2.3108290 6 O -3.7317040 0.0000000 0.3069169 0.0000000 -1.0556851 0.0000000 -0.0374152 0.0000000 -2.3108290 7 O -3.7317040 0.0000000 -0.3069169 0.0000000 -1.0556851 0.0000000 0.0374152 0.0000000 -2.3108290 8 O -1.0556851 0.0000000 0.0000000 0.0000000 -3.7317040 0.3069169 0.0000000 -0.0374152 -2.3108290 9 O -3.7317040 0.0000000 -0.3069169 0.0000000 -1.0556851 0.0000000 0.0374152 0.0000000 -2.3108290 10 O -1.0556851 0.0000000 0.0000000 0.0000000 -3.7317040 0.3069169 0.0000000 -0.0374152 -2.3108290 11 Nb 6.8487858 0.0000000 0.0000000 0.0000000 6.8487858 0.0000000 0.0000000 0.0000000 4.9860979 12 Nb 6.8487858 0.0000000 0.0000000 0.0000000 6.8487858 0.0000000 0.0000000 0.0000000 4.9860979 ---------------------------------------------------------------------------- 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] [ 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000002 (xzx) -0.00000002 (xzx) -0.00000002 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zx) 0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:57:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:57:25]------------------------- 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 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.132378390000000 3.132378390000000 2.750431785000000 b 3.132378390000000 -3.132378390000000 2.750431785000000 c 3.132378390000000 3.132378390000000 -2.750431785000000 Atomic positions (fractional): 1 B 0.50000000000000 0.50000000000000 0.00000000000000 10.811 2 B 0.25000000000000 0.75000000000000 0.50000000000000 10.811 3 O 0.67487285865575 0.49715427653624 0.82228141788050 15.999 4 O 0.60259144077525 0.92487285865575 0.67771858211950 15.999 5 O 0.14740855922475 0.32512714134425 0.82228141788050 15.999 6 O 0.07512714134425 0.75284572346376 0.67771858211950 15.999 7 O 0.07512714134425 0.39740855922475 0.32228141788050 15.999 8 O 0.50284572346376 0.32512714134425 0.17771858211950 15.999 9 O 0.67487285865575 0.85259144077525 0.17771858211950 15.999 10 O 0.24715427653624 0.92487285865575 0.32228141788050 15.999 11 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 12 Nb 0.75000000000000 0.25000000000000 0.50000000000000 92.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 6.264756780000001 0.000000000000000 0.000000000000000 b 0.000000000000000 6.264756780000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.001727140000000 Atomic positions (fractional): 1 B 0.00000000000000 0.00000000000000 0.25000000000000 10.811 > 1 2 B 0.00000000000000 0.00000000000000 0.75000000000000 10.811 > 1 3 B 0.00000000000000 0.50000000000000 0.37500000000000 10.811 > 3 4 B 0.00000000000000 0.50000000000000 0.87500000000000 10.811 > 3 5 B 0.50000000000000 0.50000000000000 0.00000000000000 10.811 > 1 6 B 0.50000000000000 0.50000000000000 0.50000000000000 10.811 > 1 7 B 0.50000000000000 0.00000000000000 0.12500000000000 10.811 > 3 8 B 0.50000000000000 0.00000000000000 0.62500000000000 10.811 > 3 9 O 0.32228141788050 0.50000000000000 0.08743642932787 15.999 > 9 10 O 0.32228141788050 0.50000000000000 0.58743642932787 15.999 > 9 11 O 0.00000000000000 0.67771858211950 0.46243642932787 15.999 > 11 12 O 0.00000000000000 0.67771858211950 0.96243642932787 15.999 > 11 13 O 0.50000000000000 0.32228141788050 0.41256357067213 15.999 > 13 14 O 0.50000000000000 0.32228141788050 0.91256357067213 15.999 > 13 15 O 0.17771858211950 0.50000000000000 0.28756357067213 15.999 > 15 16 O 0.17771858211950 0.50000000000000 0.78756357067213 15.999 > 15 17 O 0.82228141788050 0.50000000000000 0.28756357067213 15.999 > 17 18 O 0.82228141788050 0.50000000000000 0.78756357067213 15.999 > 17 19 O 0.00000000000000 0.17771858211950 0.16256357067213 15.999 > 19 20 O 0.00000000000000 0.17771858211950 0.66256357067213 15.999 > 19 21 O 0.17771858211950 0.00000000000000 0.33743642932787 15.999 > 21 22 O 0.17771858211950 0.00000000000000 0.83743642932787 15.999 > 21 23 O 0.00000000000000 0.32228141788050 0.46243642932787 15.999 > 23 24 O 0.00000000000000 0.32228141788050 0.96243642932787 15.999 > 23 25 O 0.82228141788050 0.00000000000000 0.33743642932787 15.999 > 9 26 O 0.82228141788050 0.00000000000000 0.83743642932787 15.999 > 9 27 O 0.50000000000000 0.17771858211950 0.21243642932787 15.999 > 11 28 O 0.50000000000000 0.17771858211950 0.71243642932787 15.999 > 11 29 O 0.00000000000000 0.82228141788050 0.16256357067213 15.999 > 13 30 O 0.00000000000000 0.82228141788050 0.66256357067213 15.999 > 13 31 O 0.67771858211950 0.00000000000000 0.03756357067213 15.999 > 15 32 O 0.67771858211950 0.00000000000000 0.53756357067213 15.999 > 15 33 O 0.32228141788050 0.00000000000000 0.03756357067213 15.999 > 17 34 O 0.32228141788050 0.00000000000000 0.53756357067213 15.999 > 17 35 O 0.50000000000000 0.67771858211950 0.41256357067213 15.999 > 19 36 O 0.50000000000000 0.67771858211950 0.91256357067213 15.999 > 19 37 O 0.67771858211950 0.50000000000000 0.08743642932787 15.999 > 21 38 O 0.67771858211950 0.50000000000000 0.58743642932787 15.999 > 21 39 O 0.50000000000000 0.82228141788050 0.21243642932787 15.999 > 23 40 O 0.50000000000000 0.82228141788050 0.71243642932787 15.999 > 23 41 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 > 41 42 Nb 0.00000000000000 0.00000000000000 0.50000000000000 92.906 > 41 43 Nb 0.50000000000000 0.00000000000000 0.37500000000000 92.906 > 43 44 Nb 0.50000000000000 0.00000000000000 0.87500000000000 92.906 > 43 45 Nb 0.50000000000000 0.50000000000000 0.25000000000000 92.906 > 41 46 Nb 0.50000000000000 0.50000000000000 0.75000000000000 92.906 > 41 47 Nb 0.00000000000000 0.50000000000000 0.12500000000000 92.906 > 43 48 Nb 0.00000000000000 0.50000000000000 0.62500000000000 92.906 > 43 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.1670241 0.0000000 0.0000000 0.0000000 6.1670241 0.0000000 0.0000000 0.0000000 6.0188279 -------------------------- Born effective charges -------------------------- 1 B 2.7259922 0.0000000 0.0000000 0.0000000 2.7259922 0.0000000 0.0000000 0.0000000 4.2572181 2 B 2.7259922 0.0000000 0.0000000 0.0000000 2.7259922 0.0000000 0.0000000 0.0000000 4.2572181 3 O -3.7317040 0.0000000 0.3069169 0.0000000 -1.0556851 0.0000000 -0.0374152 0.0000000 -2.3108290 4 O -1.0556851 0.0000000 0.0000000 0.0000000 -3.7317040 -0.3069169 0.0000000 0.0374152 -2.3108290 5 O -1.0556851 0.0000000 0.0000000 0.0000000 -3.7317040 -0.3069169 0.0000000 0.0374152 -2.3108290 6 O -3.7317040 0.0000000 0.3069169 0.0000000 -1.0556851 0.0000000 -0.0374152 0.0000000 -2.3108290 7 O -3.7317040 0.0000000 -0.3069169 0.0000000 -1.0556851 0.0000000 0.0374152 0.0000000 -2.3108290 8 O -1.0556851 0.0000000 0.0000000 0.0000000 -3.7317040 0.3069169 0.0000000 -0.0374152 -2.3108290 9 O -3.7317040 0.0000000 -0.3069169 0.0000000 -1.0556851 0.0000000 0.0374152 0.0000000 -2.3108290 10 O -1.0556851 0.0000000 0.0000000 0.0000000 -3.7317040 0.3069169 0.0000000 -0.0374152 -2.3108290 11 Nb 6.8487858 0.0000000 0.0000000 0.0000000 6.8487858 0.0000000 0.0000000 0.0000000 4.9860979 12 Nb 6.8487858 0.0000000 0.0000000 0.0000000 6.8487858 0.0000000 0.0000000 0.0000000 4.9860979 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000002 (xzx) -0.00000002 (xzx) -0.00000002 (xxz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- 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 ... Generalized regular grid: [ 1 8 144 ] Grid generation matrix: [ 0 8 8 ] [ 8 0 8 ] [ 9 9 0 ] 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: 0.87, Number of G-points: 297, Lambda: 0.22 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/125) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 4.067 ( 0.000 -0.000 0.000) 0.000 6.848 ( 0.000 0.000 0.000) 0.000 6.848 ( 0.000 -0.000 -0.000) 0.000 7.631 ( 0.000 0.000 0.000) 0.000 8.850 ( -0.000 0.000 -0.000) 0.000 9.298 ( -0.000 -0.000 -0.000) 0.000 9.298 ( 0.000 0.000 0.000) 0.000 9.338 ( -0.000 0.000 0.000) 0.000 9.338 ( -0.000 0.000 0.000) 0.000 9.577 ( 0.000 0.000 0.000) 0.000 12.993 ( -0.000 0.000 0.000) 0.000 12.993 ( 0.000 -0.000 0.000) 0.000 13.442 ( 0.000 0.000 0.000) 0.000 14.116 ( 0.000 0.000 0.000) 0.000 14.483 ( 0.000 0.000 0.000) 0.000 14.483 ( -0.000 0.000 -0.000) 0.000 15.607 ( -0.000 0.000 0.000) 0.000 16.245 ( 0.000 0.000 0.000) 0.000 16.802 ( 0.000 -0.000 0.000) 0.000 16.802 ( 0.000 0.000 0.000) 0.000 20.187 ( 0.000 -0.000 0.000) 0.000 20.236 ( 0.000 0.000 0.000) 0.000 20.236 ( -0.000 0.000 0.000) 0.000 21.569 ( 0.000 0.000 0.000) 0.000 23.505 ( 0.000 0.000 0.000) 0.000 24.714 ( 0.000 -0.000 -0.000) 0.000 24.714 ( 0.000 0.000 -0.000) 0.000 26.562 ( 0.000 0.000 -0.000) 0.000 26.562 ( 0.000 0.000 0.000) 0.000 28.103 ( -0.000 -0.000 0.000) 0.000 28.203 ( 0.000 0.000 0.000) 0.000 28.867 ( 0.000 -0.000 0.000) 0.000 29.124 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/125) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( 38.355 38.355 0.000) 54.243 1.864 ( 46.223 46.223 0.000) 65.369 2.232 ( 54.805 54.805 0.000) 77.507 4.382 ( 14.884 14.884 0.000) 21.050 7.017 ( 8.075 8.075 0.000) 11.420 7.045 ( 9.539 9.539 0.000) 13.490 7.515 ( -5.854 -5.854 0.000) 8.279 8.788 ( -3.345 -3.345 0.000) 4.730 9.240 ( -3.008 -3.008 0.000) 4.254 9.279 ( -1.414 -1.414 0.000) 1.999 9.290 ( -2.248 -2.248 0.000) 3.179 9.621 ( 1.879 1.879 0.000) 2.657 11.552 ( -3.910 -3.910 0.000) 5.529 12.796 ( -8.234 -8.234 0.000) 11.644 12.988 ( -0.094 -0.094 0.000) 0.133 13.320 ( -5.842 -5.842 0.000) 8.261 14.250 ( 5.394 5.394 0.000) 7.628 14.330 ( -7.489 -7.489 0.000) 10.591 15.429 ( -7.725 -7.725 0.000) 10.925 15.624 ( -5.569 -5.569 0.000) 7.876 16.339 ( 4.879 4.879 0.000) 6.901 17.009 ( 9.318 9.318 0.000) 13.178 17.535 ( 9.178 9.178 0.000) 12.979 19.760 ( -12.921 -12.921 0.000) 18.272 20.098 ( -6.727 -6.727 0.000) 9.513 20.494 ( 4.258 4.258 0.000) 6.022 21.608 ( 1.997 1.997 0.000) 2.824 23.367 ( -6.461 -6.461 0.000) 9.137 24.776 ( 2.850 2.850 0.000) 4.031 26.431 ( -6.179 -6.179 0.000) 8.738 26.586 ( 1.363 1.363 0.000) 1.927 28.153 ( 2.626 2.626 0.000) 3.714 28.388 ( 8.610 8.610 0.000) 12.176 28.753 ( -5.658 -5.658 0.000) 8.002 29.219 ( 4.404 4.404 0.000) 6.228 30.160 ( -5.069 -5.069 0.000) 7.169 ======================= Grid point 2 (3/125) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.036 ( 35.531 35.531 0.000) 50.249 3.655 ( 42.860 42.860 0.000) 60.613 4.329 ( 49.740 49.740 0.000) 70.343 5.143 ( 21.683 21.683 0.000) 30.664 7.163 ( -11.708 -11.708 0.000) 16.558 7.438 ( 12.155 12.155 0.000) 17.189 7.563 ( 15.638 15.638 0.000) 22.116 8.561 ( -8.134 -8.134 0.000) 11.503 9.043 ( -7.140 -7.140 0.000) 10.097 9.124 ( -7.292 -7.292 0.000) 10.312 9.168 ( -3.852 -3.852 0.000) 5.448 9.669 ( -0.652 -0.652 0.000) 0.922 11.401 ( -2.307 -2.307 0.000) 3.262 12.474 ( -6.446 -6.446 0.000) 9.117 12.891 ( -8.860 -8.860 0.000) 12.530 13.135 ( 1.752 1.752 0.000) 2.477 13.903 ( -13.631 -13.631 0.000) 19.277 14.459 ( 4.566 4.566 0.000) 6.457 15.094 ( -7.983 -7.983 0.000) 11.289 15.249 ( -13.018 -13.018 0.000) 18.410 16.654 ( 10.875 10.875 0.000) 15.379 17.469 ( 13.107 13.107 0.000) 18.536 18.070 ( 17.018 17.018 0.000) 24.066 19.191 ( -15.482 -15.482 0.000) 21.895 19.726 ( -11.540 -11.540 0.000) 16.320 20.521 ( -3.254 -3.254 0.000) 4.601 21.732 ( 4.225 4.225 0.000) 5.975 23.036 ( -9.550 -9.550 0.000) 13.506 24.921 ( 4.293 4.293 0.000) 6.071 26.113 ( -9.199 -9.199 0.000) 13.010 26.695 ( 4.454 4.454 0.000) 6.299 28.321 ( 5.862 5.862 0.000) 8.290 28.426 ( -10.524 -10.524 0.000) 14.883 28.815 ( 11.801 11.801 0.000) 16.689 29.427 ( 5.248 5.248 0.000) 7.422 29.875 ( -8.946 -8.946 0.000) 12.652 ======================= Grid point 3 (4/125) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.362 ( 30.464 30.464 0.000) 43.082 5.170 ( 29.840 29.840 0.000) 42.201 5.985 ( 18.754 18.754 0.000) 26.523 6.160 ( 41.513 41.513 0.000) 58.708 6.617 ( -14.064 -14.064 0.000) 19.890 7.889 ( 8.092 8.092 0.000) 11.443 8.166 ( -10.636 -10.636 0.000) 15.041 8.213 ( 14.049 14.049 0.000) 19.868 8.651 ( -14.730 -14.730 0.000) 20.832 8.686 ( -8.755 -8.755 0.000) 12.382 8.970 ( -6.289 -6.289 0.000) 8.894 9.478 ( -9.377 -9.377 0.000) 13.261 11.471 ( 6.321 6.321 0.000) 8.939 12.381 ( 2.616 2.616 0.000) 3.700 12.407 ( -13.694 -13.694 0.000) 19.366 13.287 ( -16.314 -16.314 0.000) 23.072 13.408 ( 10.829 10.829 0.000) 15.315 14.603 ( 2.758 2.758 0.000) 3.900 14.634 ( -16.994 -16.994 0.000) 24.033 14.839 ( -4.722 -4.722 0.000) 6.677 17.185 ( 15.356 15.356 0.000) 21.717 18.027 ( 14.632 14.632 0.000) 20.692 18.537 ( -17.105 -17.105 0.000) 24.190 18.828 ( 20.103 20.103 0.000) 28.430 19.207 ( -14.123 -14.123 0.000) 19.973 20.219 ( -11.820 -11.820 0.000) 16.715 21.949 ( 6.660 6.660 0.000) 9.419 22.639 ( -10.009 -10.009 0.000) 14.155 25.120 ( 5.772 5.772 0.000) 8.163 25.734 ( -9.373 -9.373 0.000) 13.256 26.964 ( 9.120 9.120 0.000) 12.898 27.941 ( -13.292 -13.292 0.000) 18.797 28.621 ( 9.040 9.040 0.000) 12.785 29.258 ( 9.617 9.617 0.000) 13.600 29.471 ( -10.989 -10.989 0.000) 15.541 29.580 ( 1.811 1.811 0.000) 2.562 ======================= Grid point 4 (5/125) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.395 ( -18.649 -18.649 0.000) 26.373 5.395 ( 18.649 18.649 0.000) 26.373 6.423 ( -0.257 -0.257 0.000) 0.363 6.423 ( 0.257 0.257 0.000) 0.363 7.605 ( -30.370 -30.370 0.000) 42.950 7.605 ( 30.370 30.370 0.000) 42.950 7.908 ( -0.856 -0.856 0.000) 1.210 7.908 ( 0.856 0.856 0.000) 1.210 8.681 ( -7.080 -7.080 0.000) 10.013 8.681 ( 7.080 7.080 0.000) 10.013 8.961 ( -15.520 -15.520 0.000) 21.948 8.961 ( 15.520 15.520 0.000) 21.948 11.867 ( -12.610 -12.610 0.000) 17.833 11.867 ( 12.610 12.610 0.000) 17.833 12.691 ( -12.358 -12.358 0.000) 17.477 12.691 ( 12.358 12.358 0.000) 17.477 13.958 ( -16.110 -16.110 0.000) 22.783 13.958 ( 16.110 16.110 0.000) 22.783 14.701 ( -2.540 -2.540 0.000) 3.591 14.701 ( 2.540 2.540 0.000) 3.591 17.845 ( -17.288 -17.288 0.000) 24.449 17.845 ( 17.288 17.288 0.000) 24.449 18.621 ( -14.989 -14.989 0.000) 21.197 18.621 ( 14.989 14.989 0.000) 21.197 19.608 ( -18.181 -18.181 0.000) 25.712 19.608 ( 18.181 18.181 0.000) 25.712 22.259 ( -8.813 -8.813 0.000) 12.463 22.259 ( 8.813 8.813 0.000) 12.463 25.389 ( -7.756 -7.756 0.000) 10.969 25.389 ( 7.756 7.756 0.000) 10.969 27.409 ( -12.780 -12.780 0.000) 18.074 27.409 ( 12.780 12.780 0.000) 18.074 29.026 ( -10.983 -10.983 0.000) 15.533 29.026 ( 10.983 10.983 0.000) 15.533 29.538 ( -4.111 -4.111 0.000) 5.813 29.538 ( 4.111 4.111 0.000) 5.813 ======================= Grid point 9 (6/125) ======================= q-point: ( 0.12 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( 0.000 18.992 43.422) 47.394 1.727 ( 0.000 45.618 39.785) 60.530 2.803 ( 0.000 57.885 77.948) 97.090 4.361 ( 0.000 14.958 12.684) 19.612 6.932 ( 0.000 6.611 1.220) 6.722 6.964 ( 0.000 9.320 0.171) 9.321 7.737 ( 0.000 -4.170 14.171) 14.772 8.633 ( -0.000 -3.463 -30.832) 31.026 8.902 ( 0.000 0.827 0.735) 1.106 8.982 ( -0.000 7.858 -31.489) 32.455 9.618 ( 0.000 3.365 0.640) 3.425 9.818 ( 0.000 0.951 18.710) 18.734 10.465 ( 0.000 37.551 -36.477) 52.351 12.920 ( -0.000 -10.925 4.388) 11.774 13.048 ( 0.000 0.570 4.559) 4.595 13.336 ( -0.000 -5.917 -4.222) 7.269 14.199 ( -0.000 -17.879 0.946) 17.904 14.492 ( -0.000 -1.531 2.132) 2.625 15.315 ( -0.000 -10.955 -11.405) 15.815 16.164 ( 0.000 15.105 -13.319) 20.138 16.695 ( 0.000 -15.960 38.100) 41.308 16.888 ( 0.000 -0.600 9.063) 9.083 17.359 ( 0.000 7.207 -1.547) 7.371 19.802 ( -0.000 -16.156 -9.167) 18.576 20.129 ( -0.000 -0.381 -9.993) 10.001 20.303 ( -0.000 5.346 -9.799) 11.162 21.795 ( 0.000 -3.824 16.702) 17.134 23.664 ( 0.000 -0.145 14.291) 14.292 24.783 ( 0.000 -0.894 7.426) 7.480 25.960 ( 0.000 66.602 -70.905) 97.280 26.457 ( -0.000 -4.947 -5.214) 7.188 26.517 ( -0.000 0.221 -4.509) 4.514 28.106 ( 0.000 1.651 -1.587) 2.290 28.793 ( -0.000 2.433 -9.375) 9.686 29.138 ( 0.000 3.670 -2.318) 4.341 32.453 ( -0.000 -72.378 72.959) 102.769 ======================= Grid point 10 (7/125) ======================= q-point: ( 0.12 -0.01 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.365 ( 45.602 26.910 15.598) 55.200 2.936 ( 32.972 37.991 32.045) 59.644 4.327 ( 12.443 71.164 44.673) 84.940 4.899 ( 11.413 24.951 9.513) 29.040 7.164 ( 1.063 6.303 -6.039) 8.793 7.233 ( 6.573 10.830 -1.250) 12.730 7.619 ( -1.701 1.731 15.310) 15.501 8.547 ( -1.736 -4.981 -20.193) 20.871 8.862 ( -4.664 -5.088 -16.495) 17.881 8.971 ( -0.117 -0.243 -5.280) 5.287 9.601 ( -10.379 -4.673 9.521) 14.840 9.809 ( 0.162 6.183 10.292) 12.008 11.003 ( 14.138 -2.614 -26.858) 30.464 12.648 ( -4.426 -9.138 4.416) 11.072 12.981 ( -4.513 -6.583 -1.398) 8.103 13.167 ( -2.191 -3.078 0.797) 3.861 13.989 ( 1.534 -6.918 -15.125) 16.703 14.258 ( -14.876 -3.107 0.846) 15.220 15.133 ( 0.884 -9.559 -4.792) 10.730 15.997 ( -10.754 -13.542 23.736) 29.367 16.623 ( 0.541 8.714 13.793) 16.324 17.185 ( 18.031 6.873 1.830) 19.383 17.722 ( 8.622 18.659 -5.017) 21.158 19.331 ( -7.090 -20.281 -5.364) 22.144 19.985 ( -10.633 -5.747 -2.809) 12.409 20.371 ( 3.241 -2.447 -12.621) 13.258 21.806 ( 1.671 2.816 12.832) 13.243 23.443 ( -15.827 -2.549 13.765) 21.130 24.870 ( 7.269 -0.473 6.698) 9.896 26.208 ( -7.286 -8.926 -7.515) 13.756 26.580 ( 4.468 1.576 -3.517) 5.901 27.113 ( 14.920 24.328 -69.469) 75.102 28.182 ( 3.284 3.008 -3.448) 5.632 28.829 ( 0.268 -0.305 -5.390) 5.406 29.271 ( 7.620 1.615 1.084) 7.865 31.223 ( -20.806 -23.043 64.694) 71.758 ======================= Grid point 11 (8/125) ======================= q-point: ( 0.12 -0.01 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.798 ( 35.942 32.091 5.089) 48.451 4.422 ( 49.781 24.663 22.059) 59.775 5.697 ( 14.274 26.385 5.339) 30.469 5.931 ( 14.503 59.076 28.090) 67.002 6.903 ( -13.493 -11.158 -2.249) 17.653 7.676 ( 10.990 12.084 -1.846) 16.438 7.903 ( 5.185 11.195 -0.436) 12.345 8.361 ( -6.474 -3.300 -6.009) 9.429 8.547 ( -4.690 -14.415 -17.454) 23.118 8.959 ( 1.142 -4.148 5.388) 6.895 9.159 ( -16.517 -9.745 0.499) 19.184 9.836 ( -6.674 -0.800 14.779) 16.236 11.161 ( 12.866 -2.558 -13.394) 18.748 12.461 ( -4.214 0.543 4.923) 6.503 12.581 ( -9.643 -15.763 -5.343) 19.235 13.218 ( 2.822 4.193 -0.579) 5.087 13.661 ( -13.218 -12.688 0.969) 18.348 14.051 ( -3.061 -0.941 -21.235) 21.475 14.969 ( -2.005 -4.533 1.857) 5.293 15.497 ( -6.770 -17.768 29.721) 35.282 16.918 ( 11.046 9.413 5.855) 15.649 17.732 ( 12.939 15.094 -2.293) 20.013 18.373 ( 15.583 19.112 -6.890) 25.604 18.762 ( -7.304 -19.872 -1.232) 21.207 19.552 ( -16.841 -8.705 -0.408) 18.962 20.256 ( -4.330 -8.982 -12.159) 15.725 21.957 ( 4.158 6.388 10.906) 13.306 23.029 ( -16.413 -5.525 12.303) 21.243 25.014 ( 6.599 1.271 2.810) 7.284 25.845 ( -9.216 -9.817 -7.662) 15.492 26.768 ( 9.135 3.685 -2.373) 10.132 27.578 ( 4.647 3.443 -41.862) 42.260 28.351 ( 6.830 3.181 -6.359) 9.859 28.818 ( -0.288 0.678 -10.497) 10.523 29.463 ( 12.079 -3.534 5.458) 13.718 30.581 ( -21.898 -0.966 43.903) 49.071 ======================= Grid point 12 (9/125) ======================= q-point: ( 0.12 -0.01 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.022 ( 25.110 28.037 5.187) 37.993 5.610 ( 17.299 5.580 11.940) 21.747 6.333 ( 4.177 -2.945 1.683) 5.380 6.396 ( 3.348 7.520 4.051) 9.175 7.217 ( 14.432 28.482 13.867) 34.812 7.747 ( 0.434 -25.837 -2.254) 25.939 7.907 ( -7.071 6.029 -9.284) 13.135 8.223 ( -2.473 0.980 3.635) 4.504 8.461 ( -8.576 3.109 -16.566) 18.912 8.633 ( -8.523 -2.639 -6.709) 11.163 9.013 ( 5.812 6.013 15.374) 17.501 9.498 ( -15.606 -7.779 17.706) 24.851 11.503 ( 16.462 6.677 -7.810) 19.406 12.031 ( -10.460 -17.638 -5.874) 21.331 12.559 ( 3.129 10.616 3.156) 11.508 12.990 ( -16.010 -10.412 -1.095) 19.129 13.581 ( 9.036 6.936 -3.015) 11.783 13.898 ( -5.408 -7.278 -18.198) 20.332 14.915 ( 2.087 -0.113 11.877) 12.060 15.082 ( -4.312 -10.927 24.847) 27.484 17.411 ( 19.026 8.257 -0.676) 20.752 18.009 ( -8.381 -11.952 -7.130) 16.246 18.419 ( 11.265 6.903 3.634) 13.703 19.010 ( -18.675 -7.879 1.520) 20.326 19.160 ( 17.195 19.341 -7.358) 26.905 19.835 ( -13.800 -14.456 -9.705) 22.217 22.222 ( 6.224 9.456 10.144) 15.201 22.603 ( -13.977 -5.975 11.471) 19.043 25.203 ( 7.340 4.183 -2.340) 8.766 25.484 ( -7.536 -8.975 -6.032) 13.180 27.066 ( 13.485 1.306 -7.423) 15.448 27.510 ( -5.858 -4.626 -10.727) 13.068 28.550 ( 9.430 -1.246 -12.028) 15.334 28.825 ( -2.629 1.577 -19.649) 19.887 29.575 ( 12.266 -9.701 11.532) 19.431 30.284 ( -21.120 14.078 30.383) 39.590 ======================= Grid point 17 (10/125) ======================= q-point: ( 0.24 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 329 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.489 ( 0.000 16.669 40.814) 44.087 3.404 ( 0.000 41.426 39.383) 57.158 5.073 ( 0.000 22.485 17.955) 28.774 5.375 ( 0.000 51.072 66.448) 83.807 7.097 ( 0.000 4.733 -3.972) 6.178 7.115 ( 0.000 8.766 -0.009) 8.766 7.891 ( -0.000 -4.729 -32.952) 33.290 7.935 ( 0.000 -0.967 5.370) 5.457 8.677 ( 0.000 10.822 -9.156) 14.176 8.978 ( 0.000 -1.124 6.072) 6.175 9.727 ( 0.000 5.634 0.656) 5.672 10.120 ( 0.000 3.776 7.699) 8.575 10.256 ( -0.000 -3.277 -18.944) 19.226 12.790 ( -0.000 -10.816 5.721) 12.236 12.962 ( -0.000 -12.574 -7.284) 14.531 13.280 ( 0.000 2.701 8.046) 8.487 13.822 ( -0.000 -15.820 -2.716) 16.051 14.490 ( -0.000 -3.570 2.260) 4.225 14.869 ( -0.000 -3.116 -17.338) 17.616 16.037 ( -0.000 4.678 -22.017) 22.509 17.119 ( 0.000 -3.216 25.119) 25.324 17.140 ( 0.000 -0.533 16.787) 16.795 17.635 ( 0.000 15.636 3.763) 16.083 19.274 ( -0.000 -16.061 -9.291) 18.555 19.836 ( -0.000 -0.548 -17.454) 17.462 20.071 ( -0.000 -2.656 -14.384) 14.627 22.135 ( 0.000 -0.400 19.936) 19.940 23.980 ( 0.000 -0.694 15.236) 15.252 24.959 ( 0.000 -1.759 12.033) 12.161 25.836 ( 0.000 20.734 -27.489) 34.431 26.187 ( -0.000 -1.992 -12.927) 13.080 26.400 ( -0.000 0.907 -7.887) 7.939 28.099 ( -0.000 0.757 -1.263) 1.472 28.612 ( -0.000 3.167 -13.286) 13.659 29.168 ( 0.000 5.034 -3.767) 6.287 32.488 ( -0.000 -33.967 35.479) 49.118 ======================= Grid point 18 (11/125) ======================= q-point: ( 0.24 -0.01 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.282 ( 37.321 19.652 27.137) 50.154 4.366 ( 17.014 36.257 32.880) 51.818 5.660 ( 6.543 27.493 11.652) 30.569 6.501 ( 3.545 51.868 42.707) 67.281 7.010 ( -9.785 -4.803 -8.625) 13.900 7.404 ( 8.390 9.583 -5.322) 13.804 7.865 ( 5.275 4.335 -20.544) 21.649 7.962 ( 2.600 -7.025 -3.835) 8.416 8.609 ( -11.995 -0.991 3.220) 12.459 9.047 ( 5.730 0.426 9.410) 11.026 9.483 ( -18.877 -11.958 -4.687) 22.832 10.180 ( -0.807 10.335 8.844) 13.626 10.465 ( 20.770 -6.045 -16.507) 27.211 12.591 ( -5.680 -15.608 -6.877) 17.977 12.662 ( -1.694 -2.671 5.091) 5.994 13.294 ( -4.270 3.132 6.417) 8.320 13.586 ( 1.482 -9.206 -6.159) 11.175 14.203 ( -16.334 -4.821 1.225) 17.075 14.866 ( 4.402 -2.759 -9.338) 10.686 15.859 ( -1.004 -16.729 -3.570) 17.135 17.120 ( 1.507 1.600 21.776) 21.887 17.443 ( 15.666 11.019 7.353) 20.516 18.051 ( 4.707 19.838 -3.881) 20.755 18.845 ( -5.291 -18.114 -2.245) 19.004 19.725 ( -8.136 -6.897 -9.726) 14.434 19.961 ( 0.976 -6.887 -17.033) 18.399 22.191 ( 2.068 4.242 17.544) 18.167 23.714 ( -19.052 -2.708 16.005) 25.029 24.999 ( 5.405 -2.514 8.201) 10.138 25.784 ( -6.460 -10.002 -13.309) 17.858 26.422 ( 4.511 6.910 -20.246) 21.863 26.677 ( 11.447 17.023 -20.573) 29.053 28.138 ( 3.137 0.214 -3.546) 4.739 28.651 ( 0.928 -1.378 -8.929) 9.082 29.296 ( 8.193 -0.513 -0.413) 8.219 31.820 ( -16.317 -13.554 35.336) 41.214 ======================= Grid point 19 (12/125) ======================= q-point: ( 0.24 -0.01 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.528 ( 41.136 22.032 14.323) 48.813 5.437 ( 25.952 24.841 24.051) 43.232 6.319 ( 4.357 21.069 4.579) 21.997 6.577 ( -14.287 -9.017 -3.425) 17.238 7.357 ( -0.608 20.819 4.296) 21.267 7.667 ( 3.597 -11.157 -5.029) 12.756 7.772 ( 7.358 -3.821 -0.245) 8.295 8.157 ( -0.475 7.586 -14.018) 15.946 8.353 ( -6.818 5.917 7.636) 11.824 8.867 ( -16.410 -9.171 -2.532) 18.968 9.198 ( 7.951 2.252 15.921) 17.938 10.121 ( -10.731 -2.673 13.500) 17.452 10.907 ( 21.080 5.706 -12.179) 25.005 12.079 ( -8.907 -19.052 -7.637) 22.375 12.679 ( -3.115 8.079 6.269) 10.690 13.188 ( -9.213 -2.101 -1.687) 9.598 13.508 ( 2.890 -2.641 -0.065) 3.915 13.812 ( -11.816 -2.754 -1.680) 12.249 14.940 ( 7.350 -0.903 -0.821) 7.451 15.482 ( -0.166 -18.473 6.504) 19.585 17.279 ( 9.036 3.962 16.205) 18.972 17.936 ( 4.745 6.362 -3.450) 8.655 18.310 ( 6.795 -8.330 4.781) 11.765 18.730 ( 7.617 15.879 -7.851) 19.282 19.314 ( -13.529 -9.627 -4.261) 17.142 19.762 ( -6.474 -9.093 -17.192) 20.498 22.386 ( 4.208 8.687 15.617) 18.359 23.244 ( -20.074 -3.275 16.514) 26.200 25.053 ( 4.394 -0.952 0.188) 4.499 25.448 ( -6.899 -8.677 -10.960) 15.589 26.605 ( 8.669 -1.247 -14.778) 17.178 27.200 ( 5.819 14.192 -17.792) 23.491 28.223 ( 6.116 -1.751 -6.202) 8.885 28.588 ( -0.591 -4.157 -6.711) 7.916 29.449 ( 14.460 -7.905 3.355) 16.818 31.348 ( -22.888 6.110 28.162) 36.801 ======================= Grid point 20 (13/125) ======================= q-point: ( 0.24 -0.01 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.562 ( 4.461 -4.461 10.339) 12.112 5.742 ( -2.405 2.405 6.024) 6.918 6.388 ( 8.495 -8.495 14.137) 18.553 6.560 ( 0.921 -0.921 1.168) 1.749 7.213 ( 1.224 -1.224 -12.437) 12.557 7.629 ( 7.558 -7.558 16.538) 19.691 7.955 ( -5.978 5.978 -17.610) 19.535 8.053 ( 0.506 -0.506 -22.628) 22.639 8.525 ( -11.855 11.855 -5.617) 17.682 8.588 ( -2.558 2.558 25.399) 25.656 9.406 ( 0.118 -0.118 13.022) 13.023 9.865 ( -4.666 4.666 18.226) 19.384 11.387 ( 8.617 -8.617 -12.076) 17.156 11.587 ( 2.494 -2.494 -4.988) 6.109 12.806 ( -5.060 5.060 2.378) 7.541 12.965 ( -8.216 8.216 3.594) 12.162 13.549 ( 1.790 -1.790 -4.618) 5.266 13.653 ( -1.012 1.012 -0.308) 1.463 15.110 ( 6.535 -6.535 2.734) 9.637 15.182 ( 6.065 -6.065 9.663) 12.921 17.551 ( 4.887 -4.887 12.435) 14.226 17.747 ( 3.619 -3.619 0.070) 5.119 18.572 ( 1.228 -1.228 3.130) 3.579 18.876 ( 1.685 -1.685 -4.169) 4.803 19.267 ( -3.938 3.938 -12.379) 13.574 19.395 ( -2.732 2.732 -13.856) 14.384 22.614 ( -1.780 1.780 13.672) 13.902 22.909 ( -8.815 8.815 17.862) 21.782 25.140 ( 2.714 -2.714 -8.434) 9.266 25.230 ( 0.131 -0.131 -4.657) 4.661 26.687 ( 6.525 -6.525 -15.661) 18.178 27.409 ( -4.523 4.523 -10.994) 12.720 28.273 ( 6.561 -6.561 -5.638) 10.857 28.527 ( 0.546 -0.546 -9.249) 9.281 29.520 ( 14.549 -14.549 6.139) 21.472 31.176 ( -20.147 20.147 23.662) 37.037 ======================= Grid point 25 (14/125) ======================= q-point: ( 0.24 -0.01 -0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 328 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.541 ( -19.577 19.577 42.478) 50.703 2.829 ( -31.041 31.041 38.251) 58.226 4.784 ( -22.516 22.516 80.326) 86.407 4.840 ( -12.230 12.230 23.156) 28.902 7.001 ( -2.569 2.569 0.663) 3.693 7.054 ( -6.332 6.332 1.869) 9.148 7.803 ( 4.775 -4.775 -13.685) 15.261 8.229 ( -4.189 4.189 -35.715) 36.203 8.330 ( -3.841 3.841 5.823) 7.963 9.002 ( -0.775 0.775 6.492) 6.584 9.728 ( -6.831 6.831 0.859) 9.698 9.904 ( 7.044 -7.044 3.610) 10.596 10.401 ( -12.452 12.452 -9.923) 20.213 12.982 ( 8.311 -8.311 8.327) 14.405 13.068 ( 6.137 -6.137 -3.188) 9.246 13.218 ( 1.229 -1.229 1.268) 2.151 14.095 ( 12.493 -12.493 -1.115) 17.702 14.399 ( 7.575 -7.575 1.945) 10.888 14.942 ( -0.162 0.162 -22.493) 22.494 15.887 ( -9.849 9.849 -18.585) 23.225 17.164 ( 0.344 -0.344 18.955) 18.962 17.259 ( -5.282 5.282 13.783) 15.677 17.470 ( -1.896 1.896 9.921) 10.277 19.396 ( 10.088 -10.088 -14.394) 20.267 19.939 ( -0.175 0.175 -14.162) 14.164 20.007 ( -3.310 3.310 -19.799) 20.345 22.159 ( 0.969 -0.969 20.479) 20.525 23.878 ( 8.169 -8.169 18.146) 21.511 25.050 ( -1.788 1.788 11.204) 11.486 25.537 ( -20.990 20.990 -19.737) 35.647 26.210 ( 7.353 -7.353 -10.713) 14.930 26.445 ( -3.084 3.084 -6.169) 7.555 28.094 ( -1.130 1.130 -0.653) 1.727 28.574 ( -3.981 3.981 -15.075) 16.092 29.111 ( -5.688 5.688 -5.820) 9.929 32.907 ( 30.435 -30.435 28.943) 51.868 ======================= Grid point 26 (15/125) ======================= q-point: ( 0.35 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.551 ( 0.000 12.578 34.053) 36.302 4.912 ( 0.000 32.539 34.713) 47.579 5.878 ( 0.000 22.402 14.721) 26.806 6.924 ( -0.000 -4.039 -7.410) 8.440 7.127 ( -0.000 -7.378 -19.210) 20.578 7.231 ( -0.000 4.798 -13.463) 14.292 7.373 ( 0.000 36.999 27.563) 46.137 8.018 ( 0.000 5.086 11.856) 12.901 8.968 ( 0.000 6.941 11.342) 13.297 9.085 ( 0.000 -0.904 6.182) 6.248 9.636 ( -0.000 -19.066 -16.632) 25.301 9.824 ( 0.000 3.379 -1.027) 3.532 10.359 ( 0.000 9.264 4.596) 10.341 12.478 ( -0.000 -15.850 -9.898) 18.687 12.763 ( 0.000 -1.658 4.271) 4.582 13.508 ( -0.000 -10.924 -1.456) 11.021 13.550 ( 0.000 4.347 9.629) 10.565 14.434 ( -0.000 -5.034 0.961) 5.124 14.531 ( -0.000 1.002 -13.470) 13.508 15.531 ( -0.000 -7.846 -21.024) 22.440 17.521 ( 0.000 -0.150 20.589) 20.589 17.553 ( 0.000 4.831 13.105) 13.967 17.997 ( 0.000 11.964 2.524) 12.228 18.877 ( -0.000 -10.785 -0.617) 10.803 19.432 ( -0.000 -0.480 -20.569) 20.575 19.672 ( -0.000 -6.986 -14.309) 15.924 22.542 ( 0.000 1.638 18.134) 18.208 24.164 ( 0.000 -3.379 5.789) 6.703 25.173 ( 0.000 -2.159 12.419) 12.605 25.668 ( -0.000 -6.407 -2.458) 6.863 25.956 ( 0.000 14.618 -21.280) 25.818 26.250 ( -0.000 1.676 -9.051) 9.205 28.090 ( -0.000 -1.877 1.212) 2.234 28.422 ( -0.000 3.392 -10.924) 11.439 29.168 ( -0.000 2.313 -3.712) 4.373 32.534 ( -0.000 -16.049 18.733) 24.668 ======================= Grid point 27 (16/125) ======================= q-point: ( 0.35 -0.02 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.168 ( 32.985 13.375 25.924) 44.034 5.593 ( 7.046 26.697 22.585) 35.671 6.367 ( 0.960 21.684 4.456) 22.158 6.695 ( -9.884 -3.705 -8.385) 13.481 7.078 ( 5.237 -4.322 -22.017) 23.041 7.340 ( 2.743 4.338 -14.141) 15.044 7.744 ( -0.278 -19.007 -2.359) 19.155 8.260 ( 5.832 20.738 30.493) 37.335 8.797 ( -16.403 3.296 6.654) 18.005 9.090 ( -13.242 -5.646 -5.767) 15.507 9.299 ( 11.725 0.189 12.295) 16.991 10.132 ( 16.186 -2.757 -8.922) 18.687 10.545 ( 1.975 9.133 5.520) 10.853 12.096 ( -5.926 -15.349 -5.470) 17.338 12.816 ( 0.446 5.304 3.663) 6.461 13.367 ( -1.380 -2.705 0.938) 3.179 13.510 ( -8.548 2.179 3.729) 9.577 14.113 ( -15.199 -4.809 -0.250) 15.944 14.672 ( 10.292 -0.969 -5.312) 11.623 15.364 ( 6.173 -14.901 -9.628) 18.784 17.549 ( 3.513 -0.629 19.398) 19.724 17.780 ( 9.745 5.064 5.205) 12.153 18.270 ( 2.575 9.710 -2.210) 10.286 18.656 ( -2.318 -2.955 6.267) 7.306 19.358 ( -5.550 -6.154 -12.602) 15.083 19.458 ( -1.906 -8.631 -16.614) 18.819 22.648 ( 1.887 7.021 15.212) 16.860 23.919 ( -15.332 -3.065 9.517) 18.304 25.087 ( -3.336 -2.983 6.394) 7.804 25.396 ( -7.020 -7.598 -5.526) 11.728 26.177 ( 0.357 6.887 -18.004) 19.280 26.641 ( 17.064 11.330 -13.534) 24.551 28.069 ( 3.640 -3.710 0.422) 5.214 28.472 ( 1.126 -0.366 -5.977) 6.093 29.217 ( 8.938 -6.133 -0.726) 10.864 32.217 ( -14.610 0.158 18.462) 23.545 ======================= Grid point 28 (17/125) ======================= q-point: ( 0.35 -0.02 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.240 ( 41.398 14.835 18.471) 47.698 6.155 ( 6.147 7.165 5.043) 10.703 6.205 ( -12.733 -10.133 -4.239) 16.816 6.751 ( -6.301 -6.351 5.643) 10.578 7.047 ( 3.574 2.589 -4.955) 6.635 7.316 ( 7.644 -15.050 -20.649) 26.671 7.494 ( 3.480 4.011 -24.188) 24.764 8.217 ( -13.079 -5.161 15.095) 20.629 8.767 ( -15.919 17.824 -0.592) 23.905 9.042 ( 6.949 -0.729 20.627) 21.779 9.565 ( 8.790 5.488 11.626) 15.574 10.144 ( 0.420 -8.773 0.266) 8.787 10.861 ( 14.456 0.832 -7.729) 16.413 11.695 ( -9.357 -6.382 3.174) 11.762 12.962 ( -2.623 10.072 2.316) 10.663 13.227 ( -13.084 4.626 0.813) 13.902 13.464 ( 1.970 -0.258 -0.356) 2.019 13.777 ( -9.037 -2.097 2.173) 9.529 14.862 ( 11.631 -3.515 -3.257) 12.579 15.190 ( 5.268 -12.808 0.643) 13.864 17.649 ( 6.897 -0.441 10.128) 12.261 17.894 ( 2.095 -6.948 13.201) 15.064 18.502 ( 11.254 6.118 7.637) 14.913 18.783 ( 0.926 3.667 -4.718) 6.047 19.046 ( -5.384 -3.319 -9.269) 11.222 19.239 ( -8.555 -5.046 -19.896) 22.238 22.866 ( 2.061 8.422 12.063) 14.856 23.545 ( -17.719 2.528 14.440) 22.997 24.972 ( -1.558 -2.129 -3.034) 4.020 25.195 ( -3.896 -1.195 -3.097) 5.119 26.280 ( 3.317 -0.508 -15.154) 15.521 27.093 ( 6.187 7.066 -16.957) 19.384 28.081 ( 7.667 -6.830 1.195) 10.337 28.451 ( 0.392 -2.204 -0.271) 2.255 29.270 ( 14.965 -13.107 0.428) 19.898 32.004 ( -20.890 14.966 16.189) 30.372 ======================= Grid point 32 (18/125) ======================= q-point: ( 0.35 -0.02 -0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.646 ( -11.320 27.705 38.268) 48.581 4.336 ( -37.697 13.786 36.807) 54.459 5.552 ( -15.741 6.884 20.455) 26.713 6.633 ( -22.857 1.178 37.121) 43.610 6.974 ( 7.259 -6.824 -2.207) 10.204 7.201 ( -4.094 6.331 0.228) 7.543 7.350 ( -3.045 6.087 -21.967) 22.997 7.855 ( -12.322 5.925 -0.877) 13.701 8.704 ( -4.292 -5.596 13.008) 14.797 9.191 ( -1.673 4.388 9.566) 10.656 9.657 ( 11.212 -7.459 -5.092) 14.396 9.956 ( -10.908 4.544 -2.873) 12.161 10.336 ( -0.974 8.735 -5.297) 10.262 12.694 ( 12.261 -6.661 -11.476) 18.067 12.912 ( 11.100 0.423 5.830) 12.545 13.347 ( -3.933 -9.362 5.056) 11.344 13.765 ( 14.530 -2.375 -1.882) 14.843 14.280 ( 3.022 -13.903 -4.938) 15.061 14.623 ( -3.110 6.189 -10.131) 12.272 15.642 ( -4.266 6.896 -21.525) 23.002 17.508 ( -5.762 4.570 9.886) 12.322 17.631 ( 0.534 8.331 19.245) 20.978 17.830 ( -5.591 0.302 14.873) 15.892 18.952 ( 7.191 -9.257 -10.446) 15.701 19.519 ( 3.553 5.290 -19.895) 20.890 19.686 ( -1.734 -3.565 -19.350) 19.752 22.559 ( 0.957 0.923 19.879) 19.923 24.056 ( 5.355 -13.886 11.355) 18.719 25.224 ( 3.228 -0.041 7.382) 8.058 25.615 ( -8.593 4.042 -4.324) 10.434 25.792 ( 4.513 -7.895 -16.030) 18.430 26.405 ( -3.001 11.096 -3.430) 11.995 28.131 ( 0.123 1.546 3.051) 3.423 28.371 ( -5.743 4.381 -13.995) 15.749 29.125 ( -8.875 7.304 -7.480) 13.714 32.791 ( 24.861 -17.116 16.315) 34.311 ======================= Grid point 34 (19/125) ======================= q-point: ( 0.47 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 329 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.258 ( 0.000 5.065 13.867) 14.763 5.967 ( 0.000 14.884 15.361) 21.389 6.317 ( -0.000 4.991 -8.016) 9.442 6.605 ( -0.000 -3.968 -10.292) 11.031 6.789 ( 0.000 3.543 6.506) 7.408 7.026 ( -0.000 -1.901 -13.960) 14.088 7.731 ( -0.000 -7.834 -0.294) 7.840 8.776 ( 0.000 7.762 19.858) 21.321 9.075 ( -0.000 -1.297 -6.212) 6.345 9.173 ( 0.000 1.065 1.911) 2.188 9.205 ( -0.000 -1.314 1.097) 1.712 9.828 ( -0.000 0.433 -1.338) 1.406 10.599 ( 0.000 3.112 1.495) 3.453 12.083 ( -0.000 -5.936 -1.985) 6.259 12.845 ( 0.000 1.799 0.801) 1.969 13.355 ( -0.000 -1.231 -0.187) 1.245 13.764 ( 0.000 1.569 3.414) 3.757 14.366 ( -0.000 -2.284 1.236) 2.597 14.367 ( -0.000 -0.153 -4.242) 4.245 15.064 ( -0.000 -5.572 -6.665) 8.687 17.744 ( 0.000 -0.784 2.411) 2.535 17.893 ( 0.000 -0.046 13.168) 13.168 18.173 ( 0.000 6.574 -2.923) 7.195 18.890 ( 0.000 -0.291 9.432) 9.437 19.055 ( -0.000 -0.180 -12.922) 12.923 19.273 ( -0.000 -7.415 -8.143) 11.013 22.867 ( 0.000 3.032 6.771) 7.419 24.132 ( -0.000 -1.794 0.051) 1.795 25.345 ( 0.000 -1.151 6.899) 6.995 25.555 ( -0.000 -11.051 9.149) 14.346 25.860 ( 0.000 14.459 -18.386) 23.390 26.123 ( -0.000 1.255 -5.696) 5.833 28.070 ( -0.000 -3.294 2.654) 4.230 28.326 ( -0.000 2.624 -5.192) 5.818 29.118 ( -0.000 -2.808 -0.158) 2.812 32.618 ( 0.000 -0.522 6.197) 6.219 ======================= Grid point 35 (20/125) ======================= q-point: (-0.53 -0.03 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.713 ( 34.196 4.044 4.213) 34.691 5.972 ( -7.685 -1.126 -13.790) 15.827 6.429 ( 6.799 -8.401 -10.584) 15.127 6.654 ( -2.567 7.117 -4.079) 8.595 6.904 ( 1.330 -1.949 -1.469) 2.780 7.057 ( -2.243 8.822 -10.428) 13.842 7.175 ( -0.000 -27.743 7.786) 28.814 8.765 ( -8.379 -5.605 14.314) 17.507 9.071 ( -3.822 8.588 -2.572) 9.746 9.078 ( -6.889 6.731 -3.344) 10.196 9.480 ( 16.471 0.481 4.080) 16.976 9.953 ( 8.432 -3.174 -2.844) 9.448 10.578 ( 4.072 -7.672 -4.844) 9.945 11.995 ( -6.161 3.608 9.311) 11.733 12.925 ( 2.726 4.866 -2.852) 6.265 13.444 ( 1.248 6.715 1.782) 7.059 13.561 ( -16.703 -0.943 -0.398) 16.734 14.051 ( -13.804 -1.157 1.662) 13.952 14.593 ( 11.969 -3.270 -0.272) 12.411 15.066 ( 9.668 -6.430 4.674) 12.517 17.704 ( 1.888 -4.766 2.769) 5.826 18.003 ( 9.904 0.714 11.060) 14.863 18.385 ( 3.014 9.759 -8.596) 13.350 18.873 ( -2.162 1.896 10.531) 10.917 18.975 ( -5.975 -5.500 -13.590) 15.831 19.057 ( -1.457 -8.339 1.335) 8.570 22.981 ( 1.220 6.146 1.330) 6.406 24.035 ( -10.200 2.994 4.670) 11.611 25.183 ( -12.874 -1.953 9.020) 15.840 25.277 ( -5.535 -1.115 1.702) 5.898 25.943 ( -0.990 2.768 -14.894) 15.182 26.550 ( 18.648 4.594 -10.984) 22.125 28.025 ( 5.380 -6.493 6.067) 10.388 28.386 ( 1.120 1.543 -5.327) 5.658 29.055 ( 8.349 -11.405 3.402) 14.538 32.597 ( -13.637 12.334 6.831) 19.615 ======================= Grid point 36 (21/125) ======================= q-point: (-0.53 -0.03 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.494 ( 19.366 -19.366 -19.294) 33.501 5.771 ( 22.721 -22.721 -1.934) 32.191 6.028 ( -3.352 3.352 3.076) 5.651 6.687 ( 0.668 -0.668 -10.806) 10.847 6.887 ( 7.501 -7.501 -14.092) 17.639 6.913 ( -5.677 5.677 5.867) 9.944 7.279 ( -9.971 9.971 -10.055) 17.318 8.562 ( -0.239 0.239 19.897) 19.900 9.098 ( 11.648 -11.648 -6.328) 17.646 9.101 ( -17.810 17.810 -0.713) 25.197 9.829 ( 2.400 -2.400 8.291) 8.958 9.848 ( 10.599 -10.599 -7.218) 16.637 10.542 ( 8.987 -8.987 -8.309) 15.185 11.973 ( -8.317 8.317 14.440) 18.624 13.167 ( -3.518 3.518 -7.220) 8.768 13.187 ( -5.700 5.700 0.140) 8.062 13.594 ( -6.398 6.398 2.754) 9.459 13.848 ( -4.930 4.930 3.803) 7.941 14.682 ( 7.853 -7.853 -1.372) 11.191 15.108 ( 7.855 -7.855 10.245) 15.111 17.670 ( 3.992 -3.992 2.611) 6.220 18.163 ( 6.116 -6.116 14.035) 16.486 18.648 ( -1.913 1.913 -4.206) 5.000 18.666 ( 3.066 -3.066 -16.084) 16.658 18.913 ( -3.686 3.686 -2.109) 5.623 18.926 ( 0.144 -0.144 10.034) 10.036 23.080 ( -1.632 1.632 -1.756) 2.900 23.930 ( -11.852 11.852 7.155) 18.225 25.030 ( -5.348 5.348 8.043) 11.040 25.205 ( -3.307 3.307 0.916) 4.766 25.964 ( 1.420 -1.420 -14.007) 14.150 26.801 ( 4.375 -4.375 -13.564) 14.908 28.018 ( 8.664 -8.664 8.254) 14.773 28.414 ( 0.104 -0.104 -3.942) 3.945 29.020 ( 13.652 -13.652 4.034) 19.724 32.581 ( -18.513 18.513 6.918) 27.080 ======================= Grid point 39 (22/125) ======================= q-point: ( 0.47 -0.03 -0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.490 ( -6.367 30.801 23.975) 39.548 5.614 ( -19.644 3.794 24.850) 31.903 6.168 ( -12.388 4.051 10.168) 16.531 6.692 ( 7.954 -6.747 -1.919) 10.605 6.832 ( 1.481 0.624 -6.773) 6.961 7.101 ( 4.931 1.904 -6.889) 8.683 7.403 ( -26.491 -1.517 -12.518) 29.339 8.694 ( -12.205 9.607 30.484) 34.214 8.912 ( -0.059 -10.721 3.154) 11.176 9.123 ( 16.853 -16.481 -7.225) 24.654 9.481 ( -1.864 16.959 3.828) 17.485 9.976 ( -1.835 11.134 -5.168) 12.412 10.472 ( -9.733 2.368 5.382) 11.371 12.202 ( 11.440 -6.312 -10.703) 16.890 12.864 ( 2.705 2.597 3.331) 5.015 13.483 ( 7.239 0.519 -2.190) 7.580 13.519 ( -1.706 -15.211 3.662) 15.738 14.119 ( 1.542 -13.926 -5.016) 14.882 14.593 ( -2.681 10.354 -0.649) 10.715 15.263 ( 1.779 8.744 -14.354) 16.902 17.744 ( -7.062 5.271 -0.214) 8.815 17.975 ( 2.337 7.502 13.754) 15.840 18.161 ( 1.053 2.435 11.525) 11.826 18.799 ( -2.096 -8.223 2.362) 8.808 19.082 ( 2.762 0.928 -14.575) 14.863 19.317 ( 0.389 -2.712 -16.586) 16.810 22.870 ( 1.460 1.383 11.541) 11.715 24.079 ( 4.115 -11.351 0.709) 12.094 25.254 ( 1.991 -9.398 2.753) 9.993 25.410 ( 3.520 -14.940 -9.581) 18.094 25.752 ( -5.005 6.553 1.039) 8.311 26.423 ( -0.326 17.630 1.468) 17.694 28.151 ( -0.549 5.235 -2.611) 5.876 28.297 ( -2.605 1.944 -0.900) 3.373 29.157 ( -7.793 8.898 -5.661) 13.113 32.614 ( 14.109 -14.860 5.326) 21.172 ======================= Grid point 40 (23/125) ======================= q-point: ( 0.47 -0.03 -0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 329 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.884 ( -16.712 16.712 35.277) 42.462 5.419 ( -28.260 28.260 27.551) 48.541 6.048 ( -7.029 7.029 9.393) 13.676 6.699 ( 10.868 -10.868 -5.101) 16.194 6.758 ( -3.863 3.863 -5.225) 7.559 7.103 ( -5.560 5.560 -15.568) 17.441 7.214 ( 1.613 -1.613 -1.397) 2.675 8.665 ( -15.829 15.829 33.506) 40.297 8.784 ( 2.466 -2.466 1.439) 3.773 9.127 ( 17.577 -17.577 -4.716) 25.301 9.693 ( -10.269 10.269 7.598) 16.390 10.018 ( -8.521 8.521 -9.547) 15.375 10.409 ( -4.602 4.602 4.244) 7.770 12.258 ( 10.617 -10.617 -13.479) 20.177 13.028 ( 4.332 -4.332 7.098) 9.376 13.197 ( 3.863 -3.863 -1.008) 5.555 13.639 ( 6.498 -6.498 -1.925) 9.389 13.944 ( 6.594 -6.594 -5.583) 10.869 14.672 ( -6.916 6.916 -0.567) 9.797 15.377 ( -4.159 4.159 -16.064) 17.107 17.715 ( -7.750 7.750 -1.393) 11.048 18.145 ( -5.967 5.967 14.654) 16.910 18.231 ( 0.054 -0.054 22.771) 22.771 18.610 ( 5.361 -5.361 -5.537) 9.388 19.155 ( 2.378 -2.378 -20.034) 20.314 19.253 ( -0.375 0.375 -17.396) 17.404 22.919 ( 0.158 -0.158 13.399) 13.401 23.961 ( 11.589 -11.589 4.026) 16.876 25.221 ( 4.535 -4.535 -0.209) 6.417 25.255 ( 9.642 -9.642 -12.919) 18.784 25.772 ( -7.173 7.173 3.287) 10.664 26.608 ( -5.244 5.244 5.191) 9.053 28.222 ( -6.672 6.672 -11.375) 14.779 28.281 ( -1.114 1.114 7.470) 7.635 29.167 ( -13.698 13.698 -8.733) 21.250 32.603 ( 21.077 -21.077 5.019) 30.227 ======================= Grid point 42 (24/125) ======================= q-point: (-0.41 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.150 ( -0.000 -5.641 -22.615) 23.308 5.585 ( -0.000 -23.292 -31.099) 38.854 6.127 ( -0.000 -11.543 -8.166) 14.139 6.776 ( 0.000 11.753 6.227) 13.301 6.810 ( 0.000 1.772 4.541) 4.874 7.084 ( 0.000 5.322 5.007) 7.307 7.420 ( -0.000 -28.360 11.308) 30.532 8.587 ( -0.000 -14.293 -30.158) 33.374 9.116 ( -0.000 -6.768 -1.774) 6.997 9.191 ( -0.000 2.513 -3.930) 4.664 9.369 ( 0.000 19.961 9.564) 22.134 9.808 ( -0.000 -1.566 0.221) 1.581 10.446 ( -0.000 -10.845 -4.429) 11.714 12.266 ( 0.000 11.291 10.754) 15.593 12.834 ( 0.000 1.949 -2.876) 3.474 13.474 ( 0.000 9.731 2.093) 9.954 13.706 ( -0.000 -3.886 -5.477) 6.716 14.332 ( -0.000 -3.554 5.216) 6.311 14.425 ( 0.000 3.325 2.186) 3.980 15.142 ( 0.000 1.338 15.724) 15.780 17.693 ( -0.000 -5.149 -1.501) 5.363 17.892 ( -0.000 -0.168 -12.979) 12.980 18.138 ( -0.000 2.424 -10.745) 11.015 18.895 ( -0.000 -0.056 -2.500) 2.501 19.060 ( 0.000 0.273 13.195) 13.198 19.344 ( 0.000 -0.174 17.940) 17.941 22.856 ( -0.000 1.638 -11.713) 11.827 24.195 ( 0.000 4.502 1.574) 4.770 25.368 ( -0.000 1.176 -4.993) 5.129 25.588 ( -0.000 -10.697 14.546) 18.056 25.779 ( 0.000 9.892 -11.872) 15.453 26.105 ( 0.000 -0.565 3.607) 3.651 28.096 ( 0.000 -1.322 4.184) 4.388 28.276 ( -0.000 -1.901 -0.306) 1.925 29.071 ( -0.000 -7.043 5.471) 8.918 32.767 ( 0.000 13.768 -4.697) 14.547 ======================= Grid point 43 (25/125) ======================= q-point: (-0.41 -0.03 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.370 ( 28.755 -5.482 -31.229) 42.804 5.064 ( 7.505 -35.159 -34.173) 49.601 5.951 ( 3.291 -8.677 -17.058) 19.419 6.742 ( -2.256 -5.618 8.481) 10.420 6.876 ( -4.297 -0.581 14.030) 14.685 7.052 ( -0.492 0.968 2.542) 2.764 7.242 ( -1.066 7.808 -4.416) 9.033 8.362 ( 12.839 -19.046 -36.039) 42.736 8.844 ( -4.065 -5.845 1.546) 7.285 9.382 ( 3.928 1.392 -8.439) 9.412 9.520 ( -6.372 11.157 6.590) 14.439 9.889 ( 5.210 -6.535 3.204) 8.951 10.299 ( 6.226 -7.097 -1.266) 9.526 12.428 ( -6.118 10.473 14.582) 18.967 13.004 ( 3.265 11.581 -3.612) 12.563 13.422 ( -14.447 -4.843 -2.512) 15.443 13.720 ( -1.397 13.052 2.311) 13.329 14.126 ( -9.973 -1.301 7.111) 12.317 14.534 ( 5.794 -2.725 1.478) 6.571 15.224 ( 10.123 -6.183 18.710) 22.154 17.615 ( 2.226 -4.602 -2.313) 5.611 17.989 ( 8.347 -0.792 -13.267) 15.695 18.204 ( 1.447 0.751 -19.948) 20.014 18.773 ( -8.845 0.507 5.891) 10.639 19.131 ( 3.925 2.025 16.247) 16.836 19.268 ( -1.427 -4.697 21.345) 21.902 22.912 ( 0.624 1.906 -14.079) 14.221 24.204 ( -10.774 8.735 -2.921) 14.174 25.307 ( -4.806 3.136 -0.149) 5.741 25.462 ( -5.879 1.491 15.050) 16.226 25.702 ( -4.849 0.963 -10.488) 11.595 26.408 ( 14.982 -2.126 -4.587) 15.812 28.073 ( 6.771 -7.273 12.334) 15.839 28.267 ( 0.474 -0.323 -7.360) 7.382 28.951 ( 7.224 -11.153 9.017) 16.059 32.970 ( -14.054 19.705 -2.150) 24.299 ======================= Grid point 46 (26/125) ======================= q-point: (-0.41 -0.03 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.614 ( 5.795 32.868 -14.588) 36.424 5.895 ( 9.019 -4.976 -4.541) 11.258 6.382 ( 7.695 3.937 -4.110) 9.571 6.618 ( 0.083 1.454 9.189) 9.303 6.793 ( 1.873 0.779 -2.616) 3.311 7.036 ( -2.660 1.265 14.624) 14.918 7.710 ( -7.883 -1.862 0.719) 8.132 8.758 ( 3.941 -11.774 -4.583) 13.235 8.840 ( -1.620 -10.202 -12.289) 16.054 9.057 ( 4.336 0.488 1.673) 4.673 9.497 ( -0.736 17.032 -5.502) 17.914 9.985 ( -0.455 11.396 4.608) 12.301 10.623 ( 3.629 2.498 -1.997) 4.837 12.015 ( -5.963 -6.614 2.181) 9.168 12.864 ( 1.779 1.568 -1.116) 2.621 13.377 ( -1.106 1.791 -0.057) 2.106 13.565 ( 1.137 -16.336 -1.535) 16.447 14.081 ( -1.895 -14.300 1.843) 14.542 14.625 ( 0.163 12.150 0.137) 12.152 15.184 ( -5.374 8.803 5.806) 11.836 17.796 ( -3.208 5.015 -4.787) 7.639 17.966 ( 2.579 6.902 -8.853) 11.518 18.212 ( 6.239 3.887 0.759) 7.389 18.838 ( 1.766 -5.039 -9.002) 10.466 19.029 ( -2.400 -2.621 14.423) 14.854 19.241 ( -7.144 -3.154 6.765) 10.332 22.882 ( 2.988 1.539 -6.651) 7.452 24.025 ( -1.378 -10.779 -1.749) 11.007 25.222 ( -1.558 -13.148 -6.982) 14.968 25.330 ( -3.982 -11.804 2.874) 12.785 25.864 ( 5.270 5.432 10.078) 12.603 26.457 ( 3.581 18.699 4.774) 19.628 28.120 ( -3.208 4.894 -3.510) 6.824 28.349 ( 2.279 2.152 5.193) 6.065 29.211 ( -2.978 9.734 0.071) 10.180 32.464 ( -0.172 -15.096 -6.092) 16.280 ======================= Grid point 47 (27/125) ======================= q-point: ( 0.59 -0.03 -0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.553 ( 4.718 45.184 -2.706) 45.510 5.850 ( 2.303 -3.924 11.138) 12.031 6.400 ( -7.993 -8.922 -9.349) 15.195 6.718 ( -6.101 8.655 24.202) 26.418 6.924 ( -2.858 0.323 -9.148) 9.590 7.016 ( 4.062 -1.393 18.528) 19.019 7.176 ( -19.202 0.287 -4.744) 19.782 8.589 ( 1.526 -9.289 -16.952) 19.390 8.731 ( 15.217 -15.199 2.217) 21.621 9.255 ( -2.137 9.401 2.124) 9.872 9.804 ( -0.498 14.404 -10.677) 17.936 10.085 ( -8.224 5.328 3.874) 10.537 10.701 ( -5.699 7.938 8.231) 12.777 11.822 ( 5.216 -10.717 -8.824) 14.830 12.971 ( 7.322 1.011 1.435) 7.529 13.214 ( 0.432 -16.156 1.252) 16.210 13.478 ( 3.521 1.956 -1.341) 4.246 13.813 ( -0.184 -9.198 -1.697) 9.355 14.809 ( -4.550 9.739 1.755) 10.892 15.227 ( -4.615 5.400 -4.360) 8.335 17.780 ( -6.713 5.570 -5.902) 10.532 18.225 ( 0.068 10.781 -12.482) 16.493 18.475 ( 9.583 6.015 9.892) 15.029 18.814 ( 3.601 -3.435 -5.166) 7.173 18.825 ( -5.484 -8.582 18.294) 20.938 19.005 ( -6.719 -3.440 -7.723) 10.799 23.013 ( 4.679 1.776 -1.317) 5.175 23.760 ( 4.697 -15.700 -6.317) 17.563 24.966 ( 1.127 -7.468 -3.104) 8.166 25.155 ( 1.485 -6.174 0.818) 6.403 26.010 ( -2.414 6.163 10.135) 12.105 26.790 ( 4.194 4.799 11.527) 13.172 28.165 ( -5.708 7.691 -6.415) 11.527 28.415 ( 0.152 1.529 3.977) 4.264 29.325 ( -15.007 18.762 -4.733) 24.487 32.221 ( 15.681 -23.035 -5.181) 28.343 ======================= Grid point 50 (28/125) ======================= q-point: (-0.29 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 329 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.318 ( -0.000 -10.406 -39.934) 41.267 4.211 ( -0.000 -37.781 -40.175) 55.149 5.482 ( -0.000 -16.807 -21.858) 27.572 6.641 ( -0.000 -28.514 -49.393) 57.032 7.045 ( 0.000 2.773 0.511) 2.820 7.113 ( -0.000 -5.251 3.435) 6.275 7.292 ( 0.000 7.332 22.048) 23.235 7.797 ( -0.000 -14.658 6.588) 16.071 8.779 ( -0.000 -10.842 -11.827) 16.044 9.116 ( -0.000 1.634 -7.182) 7.366 9.745 ( -0.000 -4.153 -1.072) 4.290 9.952 ( 0.000 10.713 12.680) 16.600 10.196 ( -0.000 -6.698 -1.180) 6.802 12.764 ( 0.000 12.448 11.886) 17.211 12.897 ( 0.000 11.838 -4.419) 12.636 13.465 ( -0.000 -4.018 -9.161) 10.004 13.786 ( 0.000 16.677 2.254) 16.828 14.483 ( 0.000 -3.712 18.016) 18.395 14.521 ( 0.000 3.582 -0.388) 3.603 15.543 ( 0.000 -7.248 24.937) 25.969 17.478 ( -0.000 -2.810 -10.414) 10.786 17.523 ( -0.000 0.105 -20.203) 20.203 17.827 ( -0.000 -4.903 -15.243) 16.013 19.070 ( 0.000 8.357 10.122) 13.127 19.441 ( 0.000 0.381 20.753) 20.756 19.721 ( 0.000 -2.346 20.069) 20.206 22.548 ( -0.000 1.528 -19.992) 20.051 24.224 ( -0.000 3.383 -8.473) 9.124 25.213 ( -0.000 1.787 -12.187) 12.317 25.551 ( -0.000 -11.818 4.319) 12.582 25.956 ( 0.000 8.626 9.103) 12.541 26.225 ( 0.000 -0.930 8.760) 8.809 28.113 ( -0.000 0.616 -2.431) 2.507 28.321 ( 0.000 -6.773 14.264) 15.790 29.052 ( -0.000 -8.214 7.482) 11.110 32.972 ( 0.000 26.105 -14.292) 29.761 ======================= Grid point 51 (29/125) ======================= q-point: (-0.29 -0.04 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.423 ( 14.921 -14.921 -43.440) 48.293 3.631 ( 24.608 -24.608 -39.843) 52.901 5.307 ( 8.504 -8.504 -25.241) 27.960 6.314 ( 8.711 -8.711 -60.277) 61.523 7.051 ( 0.337 -0.337 -3.356) 3.390 7.120 ( 4.795 -4.795 -6.014) 9.063 7.332 ( -2.899 2.899 24.522) 24.862 7.648 ( 7.935 -7.935 16.289) 19.781 8.616 ( 3.643 -3.643 -13.380) 14.338 9.157 ( 1.746 -1.746 -8.557) 8.906 9.747 ( 5.855 -5.855 -1.224) 8.370 9.882 ( -8.624 8.624 4.770) 13.096 10.257 ( 7.015 -7.015 5.758) 11.470 12.889 ( -6.994 6.994 12.333) 15.810 13.153 ( -8.445 8.445 -7.840) 14.286 13.305 ( -2.362 2.362 -4.421) 5.541 14.057 ( -12.526 12.526 3.017) 17.969 14.333 ( -3.205 3.205 13.497) 14.238 14.565 ( 1.696 -1.696 7.542) 7.914 15.449 ( 13.615 -13.615 22.850) 29.881 17.435 ( 0.693 -0.693 -9.936) 9.984 17.598 ( 3.640 -3.640 -18.807) 19.499 17.769 ( 1.913 -1.913 -17.597) 17.804 19.101 ( -7.930 7.930 14.345) 18.209 19.571 ( 3.675 -3.675 21.095) 21.726 19.581 ( 2.600 -2.600 21.702) 22.012 22.574 ( -0.300 0.300 -19.909) 19.914 24.209 ( -9.141 9.141 -13.752) 18.874 25.266 ( -0.345 0.345 -8.974) 8.987 25.416 ( 7.993 -7.993 -3.241) 11.760 25.965 ( -9.977 9.977 12.731) 19.004 26.325 ( 5.439 -5.439 4.678) 9.003 28.127 ( 0.405 -0.405 -4.271) 4.310 28.238 ( 6.604 -6.604 17.494) 19.831 28.961 ( 6.355 -6.355 8.873) 12.630 33.264 ( -19.756 19.756 -8.970) 29.344 ======================= Grid point 53 (30/125) ======================= q-point: (-0.29 -0.04 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.896 ( 13.492 30.569 -31.937) 46.222 5.022 ( 30.980 11.772 -31.732) 45.884 5.923 ( 21.079 4.540 -13.673) 25.532 6.818 ( -7.505 -9.480 9.058) 15.108 7.065 ( 11.871 -4.153 3.985) 13.193 7.245 ( 2.323 5.677 8.150) 10.200 7.561 ( 20.984 10.219 0.891) 23.357 8.063 ( 6.238 5.452 -19.424) 21.117 8.763 ( 1.618 -13.495 -9.673) 16.683 9.211 ( -1.159 -3.216 -2.957) 4.520 9.400 ( -12.692 -1.591 0.263) 12.794 10.138 ( 4.250 17.950 10.146) 21.052 10.367 ( 5.582 0.406 -4.761) 7.348 12.413 ( -15.553 -6.258 9.919) 19.480 12.778 ( -2.089 0.934 -5.315) 5.787 13.421 ( 2.183 -10.686 -5.826) 12.365 13.524 ( -8.245 0.960 1.729) 8.479 14.206 ( -4.310 -15.889 2.046) 16.589 14.668 ( 1.295 8.566 7.843) 11.686 15.603 ( -7.844 4.926 17.579) 19.870 17.572 ( -1.262 4.296 -20.851) 21.326 17.659 ( 5.835 10.300 -11.731) 16.666 18.019 ( 12.626 2.360 -1.576) 12.941 18.798 ( -8.358 -7.085 1.687) 11.086 19.443 ( -3.870 0.349 18.117) 18.529 19.633 ( -6.679 -3.849 15.045) 16.905 22.561 ( 1.815 1.784 -17.941) 18.121 23.981 ( -3.009 -16.201 -9.372) 18.956 25.153 ( -3.601 -1.719 -6.608) 7.719 25.556 ( -8.032 -9.866 7.807) 14.926 25.962 ( 13.736 5.111 19.213) 24.165 26.474 ( 4.987 14.558 5.709) 16.413 28.117 ( -1.378 2.678 -1.594) 3.408 28.453 ( 2.466 2.669 10.274) 10.897 29.255 ( 2.851 8.938 3.629) 10.059 32.370 ( -15.441 -15.897 -19.244) 29.351 ======================= Grid point 54 (31/125) ======================= q-point: (-0.29 -0.04 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.908 ( 17.988 35.055 -22.273) 45.261 5.852 ( 18.096 20.371 -15.192) 31.197 6.343 ( 0.842 -6.656 4.367) 8.005 6.539 ( 11.872 -1.945 -4.234) 12.753 7.140 ( -2.288 1.111 17.113) 17.301 7.444 ( 2.518 7.353 16.200) 17.968 7.750 ( -16.807 0.516 6.478) 18.020 8.325 ( -4.078 -5.814 -20.508) 21.703 8.411 ( 13.802 -13.974 -1.590) 19.706 8.957 ( 5.265 -1.663 -10.872) 12.194 9.546 ( -2.227 12.519 -17.195) 21.386 10.283 ( -5.322 -1.911 -0.845) 5.717 10.713 ( 11.994 14.977 4.809) 19.781 11.929 ( -15.105 -10.584 6.763) 19.645 12.803 ( 5.140 -2.037 -5.476) 7.781 13.185 ( -0.261 -12.709 -0.748) 12.734 13.483 ( -1.630 2.881 1.698) 3.721 13.830 ( -2.948 -11.727 -1.187) 12.150 14.887 ( 0.734 10.913 3.148) 11.381 15.451 ( -12.542 1.738 6.806) 14.375 17.653 ( -0.409 6.421 -17.942) 19.061 17.969 ( 0.485 6.648 -7.639) 10.138 18.373 ( 9.109 8.632 2.000) 12.708 18.619 ( 5.269 -0.268 -0.181) 5.279 19.214 ( -9.614 -8.693 5.859) 14.224 19.379 ( -8.411 -6.118 19.683) 22.262 22.705 ( 6.756 3.772 -14.711) 16.622 23.551 ( -2.245 -19.510 -12.759) 23.419 25.031 ( -3.686 -1.905 2.442) 4.814 25.247 ( -4.016 -7.312 7.824) 11.437 26.271 ( 2.410 8.132 16.213) 18.297 26.884 ( 11.904 5.983 13.021) 18.629 28.172 ( -2.418 6.423 -1.321) 6.989 28.492 ( -1.603 0.442 4.168) 4.488 29.504 ( -7.925 19.928 -1.908) 21.531 31.809 ( 2.619 -25.458 -17.172) 30.819 ======================= Grid point 55 (32/125) ======================= q-point: (-0.29 -0.04 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 328 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.781 ( 0.202 -0.202 -9.536) 9.540 5.895 ( 2.074 -2.074 -9.168) 9.626 6.482 ( -12.136 12.136 7.366) 18.677 6.652 ( -1.662 1.662 -11.895) 12.125 7.045 ( 1.921 -1.921 3.259) 4.243 7.470 ( -7.562 7.562 23.945) 26.224 7.563 ( -3.665 3.665 24.426) 24.970 8.094 ( -1.204 1.204 -20.427) 20.498 8.454 ( 13.901 -13.901 0.146) 19.659 9.106 ( 3.285 -3.285 -21.693) 22.185 9.691 ( -4.737 4.737 -15.345) 16.744 10.140 ( -0.454 0.454 -8.581) 8.605 11.130 ( -8.175 8.175 13.019) 17.412 11.528 ( 3.660 -3.660 0.003) 5.177 12.874 ( 5.616 -5.616 -3.829) 8.817 13.001 ( 8.164 -8.164 0.187) 11.547 13.511 ( -2.262 2.262 0.090) 3.200 13.676 ( 1.838 -1.838 -1.613) 3.059 15.067 ( -7.434 7.434 4.913) 11.605 15.274 ( -4.551 4.551 -0.606) 6.465 17.776 ( -4.035 4.035 -3.927) 6.927 17.919 ( -2.192 2.192 -22.160) 22.376 18.721 ( -1.923 1.923 -10.274) 10.628 18.759 ( -2.526 2.526 6.739) 7.627 19.000 ( 3.515 -3.515 13.781) 14.650 19.062 ( 2.186 -2.186 18.579) 18.834 22.886 ( 1.127 -1.127 -11.874) 11.980 23.252 ( 9.687 -9.687 -15.199) 20.462 24.970 ( -1.207 1.207 7.464) 7.657 25.131 ( 2.156 -2.156 4.890) 5.762 26.376 ( -5.774 5.774 14.216) 16.394 27.076 ( 6.921 -6.921 18.322) 20.773 28.232 ( -6.513 6.513 -1.198) 9.288 28.458 ( -0.419 0.419 0.249) 0.643 29.647 ( -21.216 21.216 -6.017) 30.602 31.558 ( 22.125 -22.125 -13.933) 34.251 ======================= Grid point 59 (33/125) ======================= q-point: (-0.17 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.214 ( -0.000 -10.124 -47.551) 48.617 2.574 ( -0.000 -38.910 -43.906) 58.666 4.562 ( -0.000 -27.979 -89.256) 93.539 4.719 ( -0.000 -12.427 -22.027) 25.291 6.975 ( -0.000 -4.987 -3.124) 5.885 6.983 ( -0.000 -5.330 -2.111) 5.732 7.971 ( 0.000 3.058 32.105) 32.250 7.978 ( 0.000 2.580 5.478) 6.055 8.373 ( -0.000 -17.518 9.387) 19.875 8.991 ( -0.000 0.189 -6.306) 6.309 9.639 ( -0.000 -2.941 -1.456) 3.282 10.065 ( -0.000 -1.862 -6.018) 6.299 10.172 ( -0.000 -9.253 5.311) 10.668 13.045 ( 0.000 12.253 -7.456) 14.344 13.145 ( 0.000 5.257 0.883) 5.330 13.246 ( -0.000 -0.203 -0.895) 0.918 14.215 ( 0.000 23.176 -0.169) 23.176 14.543 ( 0.000 1.734 -2.494) 3.038 14.920 ( 0.000 1.784 25.514) 25.576 15.759 ( -0.000 -19.611 24.441) 31.336 17.149 ( -0.000 0.335 -16.408) 16.411 17.194 ( -0.000 -1.202 -15.693) 15.739 17.476 ( -0.000 1.786 -11.529) 11.666 19.536 ( 0.000 10.564 15.492) 18.751 19.845 ( 0.000 0.297 17.588) 17.591 20.012 ( 0.000 -8.379 18.279) 20.108 22.171 ( -0.000 2.439 -19.776) 19.926 24.005 ( -0.000 2.727 -17.707) 17.916 24.987 ( -0.000 0.985 -12.153) 12.193 25.313 ( -0.000 -25.945 7.280) 26.947 26.315 ( 0.000 6.404 8.785) 10.872 26.388 ( 0.000 -0.333 8.025) 8.032 28.082 ( -0.000 -0.816 0.159) 0.832 28.525 ( 0.000 -4.873 16.445) 17.151 29.050 ( -0.000 -5.377 6.125) 8.150 33.258 ( 0.000 38.277 -19.505) 42.960 ======================= Grid point 61 (34/125) ======================= q-point: (-0.17 -0.05 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.896 ( 18.508 33.161 -34.077) 51.024 3.609 ( 40.151 21.534 -34.711) 57.277 5.169 ( 21.175 9.503 -16.788) 28.645 5.489 ( 45.868 12.064 -64.213) 79.829 7.047 ( 1.010 -3.580 5.047) 6.269 7.213 ( 9.130 7.805 1.056) 12.058 7.779 ( 2.319 -2.903 10.396) 11.040 8.113 ( -7.931 9.327 15.960) 20.115 8.536 ( 8.443 -11.294 5.990) 15.320 9.021 ( 1.350 2.694 -6.756) 7.398 9.697 ( -8.501 -5.642 -1.123) 10.265 9.964 ( 10.224 -2.054 -3.355) 10.955 10.543 ( 0.707 15.511 16.289) 22.504 12.768 ( -10.042 -2.658 -6.782) 12.406 12.894 ( -11.812 -6.728 7.030) 15.303 13.234 ( 2.443 -3.469 -5.393) 6.862 13.813 ( -13.445 -0.998 3.945) 14.047 14.293 ( -4.351 -15.584 -1.753) 16.275 14.917 ( -2.243 2.711 15.223) 15.624 16.025 ( 0.995 -0.595 13.897) 13.946 17.124 ( -2.537 0.358 -26.826) 26.948 17.313 ( 2.655 13.985 -11.222) 18.127 17.672 ( 16.602 4.474 -1.529) 17.263 19.167 ( -13.516 -9.158 10.187) 19.244 19.852 ( -6.024 -1.131 11.467) 13.002 20.053 ( -1.362 -0.928 17.535) 17.612 22.148 ( 0.369 1.204 -19.815) 19.855 23.767 ( -3.264 -16.111 -16.471) 23.270 25.043 ( -1.692 4.840 -9.658) 10.934 25.916 ( 4.380 2.288 22.877) 23.405 26.139 ( 10.399 2.782 22.868) 25.275 26.502 ( 3.309 7.109 5.384) 9.512 28.120 ( 1.303 1.963 1.891) 3.021 28.642 ( 2.204 2.383 12.083) 12.512 29.240 ( 5.801 7.016 3.742) 9.843 32.264 ( -29.778 -20.601 -37.478) 52.112 ======================= Grid point 62 (35/125) ======================= q-point: (-0.17 -0.05 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.049 ( 25.476 34.630 -19.268) 47.112 4.909 ( 29.011 35.959 -25.253) 52.653 5.848 ( 22.920 12.131 -9.323) 27.557 6.638 ( 37.515 10.487 -34.388) 51.961 6.792 ( -5.210 -10.697 6.694) 13.652 7.616 ( 9.030 12.304 5.276) 16.148 7.934 ( 3.048 1.600 0.290) 3.455 8.052 ( -5.617 4.759 16.915) 18.448 8.332 ( -0.579 -14.335 1.030) 14.383 9.048 ( -4.069 -9.617 1.350) 10.529 9.275 ( -11.016 1.100 -13.566) 17.510 10.120 ( 2.774 -5.324 -12.534) 13.898 10.827 ( 2.431 15.096 18.119) 23.708 12.432 ( -15.902 -10.250 8.643) 20.800 12.602 ( -0.457 -3.696 -8.200) 9.006 13.207 ( 0.511 -4.144 0.423) 4.196 13.621 ( -8.295 1.721 4.619) 9.649 13.864 ( -3.129 -15.523 -0.685) 15.850 14.950 ( -0.231 4.010 4.020) 5.682 15.818 ( -13.841 -3.839 -0.955) 14.395 17.193 ( 4.167 5.646 -21.226) 22.355 17.735 ( 10.026 11.623 -3.939) 15.847 18.229 ( 17.801 13.870 6.700) 23.541 18.710 ( -12.420 -7.719 3.603) 15.060 19.521 ( -10.999 -12.009 3.054) 16.569 19.934 ( -7.363 -4.078 18.806) 20.603 22.251 ( 4.878 3.929 -17.253) 18.354 23.329 ( -5.464 -17.519 -15.971) 24.328 25.077 ( -1.281 2.390 -2.907) 3.975 25.627 ( -9.148 -8.571 13.320) 18.291 26.605 ( 2.501 12.916 20.588) 24.432 26.861 ( 17.727 5.984 18.444) 26.273 28.216 ( 1.802 4.416 5.018) 6.923 28.658 ( -2.409 -0.617 7.227) 7.643 29.534 ( 0.989 14.893 -1.633) 15.015 31.396 ( -11.756 -24.438 -34.432) 43.829 ======================= Grid point 63 (36/125) ======================= q-point: (-0.17 -0.05 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.183 ( 25.076 25.921 -10.606) 37.592 5.883 ( 1.337 3.585 -13.325) 13.864 6.367 ( -0.472 8.404 -1.028) 8.479 6.482 ( 12.830 4.773 -4.848) 14.522 7.371 ( -2.081 3.334 6.076) 7.236 7.755 ( 6.775 -0.262 2.398) 7.191 7.872 ( -12.662 2.528 -16.770) 21.165 8.051 ( 4.236 3.237 19.025) 19.758 8.316 ( 8.697 -2.859 7.634) 11.920 8.558 ( -4.687 -16.349 -10.049) 19.754 9.381 ( 1.359 10.010 -19.843) 22.267 9.862 ( -3.461 -14.148 -17.263) 22.587 11.290 ( 9.539 17.423 12.402) 23.417 11.871 ( -17.078 -11.880 9.346) 22.807 12.646 ( 7.939 1.007 -5.191) 9.538 12.965 ( -5.764 -12.392 1.037) 13.707 13.564 ( -0.706 2.615 -0.108) 2.710 13.663 ( -0.775 -3.873 4.528) 6.009 15.102 ( 3.045 8.834 -4.607) 10.418 15.428 ( -13.982 -5.263 -7.703) 16.809 17.494 ( 6.865 11.923 -10.277) 17.173 17.900 ( -5.848 -6.343 1.578) 8.771 18.507 ( 2.405 11.130 -4.772) 12.346 18.959 ( 15.820 14.548 12.011) 24.621 19.028 ( -7.458 -14.425 -0.110) 16.239 19.570 ( -12.149 -12.496 15.884) 23.581 22.491 ( 8.071 6.402 -15.435) 18.557 22.892 ( -4.768 -14.893 -15.888) 22.292 25.131 ( 1.456 3.709 4.724) 6.180 25.317 ( -6.459 -6.023 9.923) 13.284 26.818 ( -6.033 12.038 16.457) 21.264 27.215 ( 13.753 -4.243 17.051) 22.313 28.350 ( -0.247 6.425 6.487) 9.134 28.554 ( -2.864 -2.991 6.841) 7.997 29.821 ( -11.800 22.231 -10.976) 27.458 30.844 ( 9.718 -26.746 -24.044) 37.255 ======================= Grid point 67 (37/125) ======================= q-point: (-0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.067 ( -0.000 -0.000 -52.452) 52.452 1.067 ( -0.000 -0.000 -52.452) 52.452 2.197 ( -0.000 -0.000 -107.038) 107.038 4.209 ( -0.000 -0.000 -13.662) 13.662 6.865 ( -0.000 -0.000 -1.755) 1.755 6.865 ( -0.000 -0.000 -1.755) 1.755 7.784 ( -0.000 -0.000 -14.364) 14.364 8.673 ( 0.000 0.000 33.507) 33.507 8.673 ( 0.000 0.000 33.507) 33.507 8.888 ( -0.000 -0.000 -3.659) 3.659 9.585 ( -0.000 -0.000 -0.768) 0.768 9.808 ( -0.000 -0.000 -18.371) 18.371 9.808 ( -0.000 -0.000 -18.371) 18.371 13.041 ( -0.000 -0.000 -4.767) 4.767 13.041 ( -0.000 -0.000 -4.767) 4.767 13.397 ( 0.000 0.000 4.489) 4.489 14.507 ( -0.000 -0.000 -2.220) 2.220 14.507 ( -0.000 -0.000 -2.220) 2.220 15.425 ( 0.000 0.000 17.653) 17.653 15.999 ( 0.000 0.000 21.658) 21.658 16.894 ( -0.000 -0.000 -8.953) 8.953 16.894 ( -0.000 -0.000 -8.953) 8.953 17.374 ( -0.000 -0.000 -8.444) 8.444 20.029 ( 0.000 0.000 14.186) 14.186 20.133 ( 0.000 0.000 10.026) 10.026 20.133 ( 0.000 0.000 10.026) 10.026 21.911 ( -0.000 -0.000 -10.419) 10.419 23.681 ( -0.000 -0.000 -15.879) 15.879 24.792 ( -0.000 -0.000 -7.464) 7.464 24.792 ( -0.000 -0.000 -7.464) 7.464 26.516 ( 0.000 0.000 4.556) 4.556 26.516 ( 0.000 0.000 4.556) 4.556 28.088 ( 0.000 0.000 1.192) 1.192 28.759 ( 0.000 0.000 10.472) 10.472 29.092 ( 0.000 0.000 3.236) 3.236 33.678 ( -0.000 -0.000 -1.691) 1.691 ======================= Grid point 68 (38/125) ======================= q-point: (-0.06 -0.06 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.798 ( 30.551 30.551 -27.526) 51.230 2.153 ( 40.254 40.254 -26.478) 62.785 3.154 ( 38.777 38.777 -73.507) 91.709 4.504 ( 13.989 13.989 -11.797) 23.033 7.017 ( 6.666 6.666 1.851) 9.607 7.028 ( 7.701 7.701 -0.901) 10.929 7.677 ( -4.589 -4.589 -13.750) 15.204 8.632 ( -2.409 -2.409 22.033) 22.295 8.926 ( 1.707 1.707 1.943) 3.099 8.935 ( -1.829 -1.829 28.923) 29.038 9.688 ( 4.428 4.428 -3.672) 7.260 9.709 ( -5.083 -5.083 -15.899) 17.449 10.832 ( 20.422 20.422 38.581) 48.194 12.845 ( -8.297 -8.297 -4.759) 12.662 13.024 ( -0.878 -0.878 -3.409) 3.628 13.279 ( -5.388 -5.388 3.783) 8.507 14.132 ( -6.693 -6.693 3.816) 10.205 14.352 ( -7.544 -7.544 -2.044) 10.864 15.308 ( -5.281 -5.281 12.266) 14.361 16.092 ( -0.853 -0.853 -4.246) 4.414 16.589 ( -4.667 -4.667 -33.606) 34.248 17.062 ( 7.907 7.907 -5.721) 12.560 17.440 ( 8.981 8.981 5.437) 13.816 19.653 ( -12.079 -12.079 10.005) 19.797 20.106 ( -5.325 -5.325 2.234) 7.855 20.350 ( 3.986 3.986 13.219) 14.370 21.782 ( -0.326 -0.326 -15.536) 15.543 23.529 ( -7.019 -7.019 -14.607) 17.661 24.854 ( 2.664 2.664 -7.372) 8.279 26.353 ( -1.392 -1.392 16.765) 16.880 26.493 ( 32.057 32.057 68.880) 82.460 26.548 ( 1.790 1.790 3.689) 4.474 28.129 ( 2.124 2.124 2.060) 3.642 28.816 ( 1.510 1.510 7.947) 8.229 29.194 ( 4.819 4.819 2.560) 7.279 31.893 ( -41.042 -41.042 -78.700) 97.788 ======================= Grid point 69 (39/125) ======================= q-point: (-0.06 -0.06 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.131 ( 34.139 34.139 -11.282) 49.581 3.816 ( 41.169 41.169 -15.394) 60.222 4.831 ( 42.680 42.680 -44.608) 75.054 5.223 ( 20.548 20.548 -7.691) 30.060 7.100 ( -7.312 -7.312 6.132) 12.022 7.434 ( 11.868 11.868 0.619) 16.795 7.675 ( 8.367 8.367 -10.180) 15.609 8.462 ( -5.957 -5.957 9.761) 12.894 8.748 ( -6.737 -6.737 24.076) 25.892 8.985 ( 0.656 0.656 1.220) 1.533 9.388 ( -11.199 -11.199 -9.604) 18.522 9.830 ( 1.120 1.120 -11.223) 11.334 11.178 ( 2.749 2.749 19.272) 19.660 12.527 ( -6.248 -6.248 -5.241) 10.274 12.842 ( -10.009 -10.009 4.747) 14.930 13.153 ( 1.538 1.538 -1.660) 2.736 13.929 ( -13.178 -13.178 -2.556) 18.812 14.047 ( -0.021 -0.021 21.316) 21.316 15.075 ( -5.443 -5.443 2.787) 8.186 15.797 ( -11.552 -11.552 -28.770) 33.085 16.720 ( 8.784 8.784 -9.631) 15.718 17.471 ( 11.984 11.984 -1.062) 16.981 17.990 ( 17.367 17.367 6.587) 25.429 19.121 ( -14.319 -14.319 6.432) 21.247 19.753 ( -11.522 -11.522 -1.562) 16.369 20.379 ( -2.941 -2.941 13.218) 13.857 21.858 ( 3.671 3.671 -12.028) 13.100 23.177 ( -10.045 -10.045 -12.717) 19.067 24.974 ( 3.214 3.214 -4.849) 6.646 26.037 ( -9.332 -9.332 7.567) 15.212 26.678 ( 4.991 4.991 1.626) 7.244 27.410 ( 12.807 12.807 61.570) 64.178 28.264 ( 4.652 4.652 4.915) 8.212 28.824 ( -0.689 -0.689 4.551) 4.654 29.434 ( 6.560 6.560 -0.277) 9.282 30.789 ( -18.935 -18.935 -58.027) 63.907 ======================= Grid point 70 (40/125) ======================= q-point: (-0.06 -0.06 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.433 ( 30.330 30.330 -7.112) 43.478 5.289 ( 29.277 29.277 -11.194) 42.890 6.026 ( 18.096 18.096 -3.894) 25.886 6.441 ( 37.124 37.124 -25.751) 58.476 6.618 ( -13.619 -13.619 0.861) 19.280 7.877 ( 7.535 7.535 0.799) 10.685 7.941 ( -2.932 -2.932 8.945) 9.859 8.310 ( 1.607 1.607 0.202) 2.281 8.428 ( -7.223 -7.223 20.888) 23.252 8.820 ( -15.414 -15.414 -6.627) 22.784 8.972 ( -0.513 -0.513 -7.543) 7.578 9.672 ( -9.120 -9.120 -14.940) 19.737 11.361 ( 7.949 7.949 10.437) 15.340 12.346 ( -13.795 -13.795 5.862) 20.371 12.429 ( 2.069 2.069 -4.661) 5.504 13.204 ( -7.912 -7.912 5.719) 12.566 13.483 ( -0.046 -0.046 -5.808) 5.808 14.001 ( -3.220 -3.220 23.875) 24.305 14.929 ( -1.455 -1.455 -6.974) 7.271 15.315 ( -11.276 -11.276 -29.762) 33.766 17.183 ( 13.780 13.780 -1.338) 19.534 17.956 ( 10.217 10.217 5.328) 15.400 18.553 ( -12.168 -12.168 -0.997) 17.237 18.747 ( 19.558 19.558 7.031) 28.539 19.237 ( -13.683 -13.683 -2.085) 19.462 20.098 ( -11.121 -11.121 11.347) 19.394 22.063 ( 6.533 6.533 -10.761) 14.183 22.763 ( -10.347 -10.347 -11.371) 18.532 25.120 ( 4.384 4.384 0.124) 6.201 25.662 ( -9.031 -9.031 7.053) 14.590 26.953 ( 8.611 8.611 1.368) 12.254 27.598 ( -2.599 -2.599 30.909) 31.127 28.490 ( 6.341 6.341 10.475) 13.790 28.807 ( -0.372 -0.372 15.038) 15.047 29.678 ( 5.437 5.437 -7.762) 10.925 30.206 ( -10.962 -10.962 -40.487) 43.354 ======================= Grid point 71 (41/125) ======================= q-point: (-0.06 -0.06 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 187 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.473 ( -19.432 -19.432 -6.927) 28.341 5.473 ( 19.432 19.432 -6.927) 28.341 6.455 ( -0.004 -0.004 -3.147) 3.147 6.455 ( 0.004 0.004 -3.147) 3.147 7.729 ( -22.428 -22.428 -4.586) 32.048 7.729 ( 22.428 22.428 -4.586) 32.048 7.813 ( -0.962 -0.962 0.413) 1.422 7.813 ( 0.962 0.962 0.413) 1.422 8.500 ( -6.139 -6.139 12.948) 15.590 8.500 ( 6.139 6.139 12.948) 15.590 9.207 ( -11.900 -11.900 -18.002) 24.643 9.207 ( 11.900 11.900 -18.002) 24.643 11.797 ( -13.071 -13.071 6.834) 19.708 11.797 ( 13.071 13.071 6.834) 19.708 12.707 ( -11.325 -11.325 -1.428) 16.080 12.707 ( 11.325 11.325 -1.428) 16.080 13.761 ( -8.303 -8.303 11.930) 16.739 13.761 ( 8.303 8.303 11.930) 16.739 14.986 ( -4.700 -4.700 -19.647) 20.741 14.986 ( 4.700 4.700 -19.647) 20.741 17.769 ( -14.495 -14.495 5.488) 21.221 17.769 ( 14.495 14.495 5.488) 21.221 18.671 ( -12.979 -12.979 -3.925) 18.770 18.671 ( 12.979 12.979 -3.925) 18.770 19.516 ( -17.452 -17.452 8.734) 26.180 19.516 ( 17.452 17.452 8.734) 26.180 22.374 ( -8.917 -8.917 -10.658) 16.511 22.374 ( 8.917 8.917 -10.658) 16.511 25.342 ( -6.832 -6.832 4.596) 10.700 25.342 ( 6.832 6.832 4.596) 10.700 27.327 ( -8.987 -8.987 8.653) 15.376 27.327 ( 8.987 8.987 8.653) 15.376 28.721 ( -4.049 -4.049 18.026) 18.914 28.721 ( 4.049 4.049 18.026) 18.914 29.886 ( -4.002 -4.002 -22.959) 23.646 29.886 ( 4.002 4.002 -22.959) 23.646 ======================= Grid point 76 (42/125) ======================= q-point: ( 0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( 0.000 35.012 -0.000) 35.012 1.105 ( 0.000 55.006 -0.000) 55.006 1.932 ( 0.000 95.345 -0.000) 95.345 4.230 ( 0.000 15.947 -0.000) 15.947 6.921 ( 0.000 7.141 -0.000) 7.141 6.963 ( 0.000 11.245 -0.000) 11.245 7.581 ( -0.000 -4.954 0.000) 4.954 8.824 ( -0.000 -2.415 0.000) 2.415 9.270 ( -0.000 -3.332 0.000) 3.332 9.287 ( -0.000 -1.131 0.000) 1.131 9.357 ( 0.000 1.656 -0.000) 1.656 9.613 ( 0.000 3.602 -0.000) 3.602 11.530 ( -0.000 -10.645 0.000) 10.645 12.875 ( -0.000 -10.496 0.000) 10.496 13.002 ( 0.000 0.797 -0.000) 0.797 13.379 ( -0.000 -6.192 0.000) 6.192 14.190 ( 0.000 6.497 -0.000) 6.497 14.469 ( -0.000 -1.438 0.000) 1.438 15.281 ( -0.000 -18.473 0.000) 18.473 15.922 ( 0.000 1.028 -0.000) 1.028 16.345 ( 0.000 13.784 -0.000) 13.784 16.795 ( -0.000 -0.716 0.000) 0.716 17.427 ( 0.000 7.870 -0.000) 7.870 19.877 ( -0.000 -19.954 0.000) 19.954 20.232 ( -0.000 -0.415 0.000) 0.415 20.397 ( 0.000 4.994 -0.000) 4.994 21.589 ( 0.000 2.005 -0.000) 2.005 23.505 ( -0.000 -0.043 0.000) 0.043 24.705 ( -0.000 -0.855 0.000) 0.855 26.505 ( -0.000 -5.423 0.000) 5.423 26.564 ( 0.000 0.175 -0.000) 0.175 28.117 ( 0.000 0.905 -0.000) 0.905 28.308 ( 0.000 10.691 -0.000) 10.691 28.793 ( -0.000 -8.703 0.000) 8.703 29.074 ( -0.000 -3.150 0.000) 3.150 30.311 ( 0.000 4.186 -0.000) 4.186 ======================= Grid point 77 (43/125) ======================= q-point: ( 0.06 -0.06 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.333 ( 72.713 20.640 0.000) 75.586 2.432 ( 23.190 46.962 -0.000) 52.376 3.862 ( 9.511 85.489 -0.000) 86.017 4.801 ( 12.105 26.377 -0.000) 29.022 7.218 ( 8.869 12.450 -0.000) 15.286 7.342 ( 6.686 18.917 -0.000) 20.064 7.360 ( -7.517 -9.541 0.000) 12.147 8.709 ( -5.668 -4.245 -0.000) 7.081 9.106 ( -1.662 -12.286 0.000) 12.398 9.235 ( -2.636 -2.459 -0.000) 3.605 9.285 ( -7.759 0.782 -0.000) 7.799 9.686 ( -1.577 4.261 -0.000) 4.543 11.352 ( 7.056 -14.504 0.000) 16.130 12.602 ( -4.935 -9.133 0.000) 10.381 12.986 ( -2.158 -2.375 0.000) 3.209 13.169 ( -3.456 -7.283 0.000) 8.062 14.199 ( -15.757 -6.555 -0.000) 17.066 14.374 ( 3.563 6.401 -0.000) 7.325 15.081 ( 8.719 -18.280 0.000) 20.253 15.547 ( -15.801 -10.356 -0.000) 18.893 16.532 ( -1.048 11.743 -0.000) 11.790 17.180 ( 17.896 9.995 0.000) 20.498 17.791 ( 10.091 17.189 -0.000) 19.932 19.380 ( -4.733 -23.668 0.000) 24.137 20.008 ( -15.075 -3.414 -0.000) 15.456 20.509 ( 4.305 -2.867 0.000) 5.173 21.670 ( 1.981 4.261 -0.000) 4.699 23.289 ( -15.132 -2.361 -0.000) 15.315 24.798 ( 7.930 -0.063 0.000) 7.930 26.281 ( -7.175 -8.443 0.000) 11.080 26.615 ( 3.487 1.584 0.000) 3.830 28.191 ( 5.931 0.962 0.000) 6.008 28.535 ( -0.524 -16.344 0.000) 16.352 28.659 ( 4.449 18.186 -0.000) 18.722 29.178 ( 13.285 -5.158 0.000) 14.251 30.204 ( -17.626 6.661 -0.000) 18.842 ======================= Grid point 78 (44/125) ======================= q-point: ( 0.06 -0.06 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.792 ( 25.718 39.143 -0.000) 46.836 4.138 ( 67.722 17.180 0.000) 69.868 5.636 ( 13.308 66.827 -0.000) 68.139 5.642 ( 15.023 27.627 -0.000) 31.448 6.913 ( -14.073 -12.438 -0.000) 18.782 7.695 ( 10.407 13.355 -0.000) 16.931 7.930 ( 11.852 19.436 -0.000) 22.764 8.413 ( -12.913 -6.278 -0.000) 14.358 8.679 ( -0.797 -27.261 0.000) 27.273 9.045 ( -12.381 -2.362 -0.000) 12.604 9.109 ( -8.075 -2.658 -0.000) 8.501 9.636 ( -6.755 -3.268 -0.000) 7.503 11.306 ( 10.857 -5.676 0.000) 12.251 12.409 ( -4.422 1.053 -0.000) 4.546 12.638 ( -9.335 -15.883 0.000) 18.423 13.225 ( 6.990 6.366 0.000) 9.454 13.645 ( -19.301 -12.662 -0.000) 23.083 14.544 ( 3.035 3.762 -0.000) 4.833 14.815 ( -0.534 -18.895 0.000) 18.902 15.019 ( -13.095 -9.628 -0.000) 16.254 16.875 ( 13.720 9.740 0.000) 16.826 17.766 ( 13.128 17.162 -0.000) 21.607 18.457 ( 16.201 21.675 -0.000) 27.061 18.767 ( -6.953 -25.653 0.000) 26.578 19.553 ( -19.380 -6.855 -0.000) 20.557 20.386 ( -4.506 -9.869 0.000) 10.849 21.842 ( 4.108 6.999 -0.000) 8.116 22.893 ( -15.652 -5.455 -0.000) 16.575 24.983 ( 8.282 2.281 0.000) 8.590 25.924 ( -9.507 -9.764 0.000) 13.628 26.788 ( 8.124 4.746 0.000) 9.409 28.124 ( -4.741 -19.024 0.000) 19.606 28.398 ( 11.890 1.905 0.000) 12.042 29.137 ( 3.475 20.063 -0.000) 20.362 29.275 ( 12.801 -13.941 0.000) 18.927 29.964 ( -22.327 11.115 -0.000) 24.940 ======================= Grid point 79 (45/125) ======================= q-point: ( 0.06 -0.06 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.971 ( 21.976 29.507 -0.000) 36.792 5.475 ( 24.026 5.359 0.000) 24.616 6.321 ( 2.300 -10.041 0.000) 10.302 6.339 ( 6.324 13.696 -0.000) 15.086 7.066 ( 13.153 34.459 -0.000) 36.884 7.756 ( 0.884 -31.075 0.000) 31.088 8.056 ( -11.908 2.846 -0.000) 12.244 8.192 ( -4.672 2.080 -0.000) 5.114 8.651 ( 8.191 15.124 -0.000) 17.199 8.710 ( -8.197 5.373 -0.000) 9.801 8.851 ( -9.282 -5.432 -0.000) 10.755 9.262 ( -14.243 -11.954 -0.000) 18.595 11.584 ( 15.933 5.515 0.000) 16.860 12.092 ( -10.014 -17.792 0.000) 20.416 12.526 ( 3.855 11.581 -0.000) 12.206 13.000 ( -18.074 -12.222 -0.000) 21.818 13.637 ( 15.331 11.656 0.000) 19.259 14.247 ( -11.968 -20.480 0.000) 23.720 14.653 ( 2.368 2.273 0.000) 3.283 14.761 ( -3.701 -3.432 -0.000) 5.047 17.434 ( 22.251 9.316 0.000) 24.122 18.097 ( -8.469 -25.599 0.000) 26.963 18.378 ( 10.666 20.229 -0.000) 22.869 18.988 ( -20.890 -8.993 -0.000) 22.744 19.238 ( 18.156 20.541 -0.000) 27.415 19.937 ( -14.230 -15.704 0.000) 21.192 22.115 ( 5.918 10.212 -0.000) 11.803 22.478 ( -13.376 -6.573 -0.000) 14.904 25.226 ( 8.862 5.179 0.000) 10.265 25.546 ( -8.183 -9.706 0.000) 12.696 27.135 ( 13.984 7.569 0.000) 15.901 27.618 ( -7.709 -18.187 0.000) 19.754 28.727 ( 16.597 1.816 0.000) 16.696 29.088 ( 3.213 -19.243 0.000) 19.510 29.543 ( -2.290 18.587 -0.000) 18.728 29.783 ( -18.746 10.150 -0.000) 21.317 ======================= Grid point 84 (46/125) ======================= q-point: ( 0.18 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 329 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.739 ( 0.000 25.793 30.942) 40.282 2.631 ( 0.000 45.436 35.771) 57.827 4.213 ( 0.000 76.635 42.932) 87.841 4.783 ( 0.000 26.566 10.201) 28.457 7.121 ( 0.000 12.012 -0.364) 12.017 7.188 ( 0.000 10.451 -5.025) 11.596 7.654 ( 0.000 -1.894 16.038) 16.149 8.554 ( -0.000 -4.212 -29.083) 29.387 8.906 ( -0.000 -0.505 -1.811) 1.880 8.987 ( -0.000 -6.461 -13.689) 15.137 9.715 ( 0.000 5.838 1.027) 5.928 9.848 ( 0.000 2.413 19.084) 19.236 10.787 ( -0.000 -1.959 -32.653) 32.711 12.689 ( -0.000 -10.038 3.782) 10.727 13.029 ( -0.000 -5.166 0.632) 5.205 13.195 ( -0.000 -5.399 -0.061) 5.400 13.971 ( -0.000 -6.699 -14.525) 15.995 14.445 ( -0.000 -3.248 1.888) 3.757 15.089 ( -0.000 -10.384 -2.076) 10.590 16.168 ( -0.000 -20.706 23.015) 30.959 16.683 ( 0.000 19.653 2.819) 19.854 16.872 ( 0.000 -0.947 9.349) 9.396 17.642 ( 0.000 19.508 -3.208) 19.770 19.405 ( -0.000 -23.198 -3.031) 23.395 20.118 ( -0.000 -0.698 -9.903) 9.928 20.308 ( -0.000 -4.267 -9.062) 10.016 21.789 ( 0.000 2.350 13.068) 13.278 23.660 ( 0.000 -0.665 14.282) 14.297 24.757 ( 0.000 -1.618 7.328) 7.505 26.292 ( -0.000 -8.780 -8.030) 11.898 26.527 ( -0.000 0.762 -4.399) 4.465 26.936 ( -0.000 31.911 -70.837) 77.693 28.146 ( 0.000 2.168 -2.798) 3.539 28.823 ( -0.000 0.265 -6.634) 6.639 29.189 ( 0.000 0.849 2.772) 2.899 31.461 ( 0.000 -29.445 66.104) 72.365 ======================= Grid point 85 (47/125) ======================= q-point: ( 0.18 -0.07 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.867 ( 50.614 23.615 12.572) 57.250 3.723 ( 19.366 40.654 28.854) 53.482 5.472 ( 7.909 31.833 6.567) 33.452 5.754 ( 4.895 68.437 27.242) 73.822 7.130 ( -8.626 -8.247 -2.722) 12.240 7.480 ( 7.733 14.104 -2.493) 16.277 7.817 ( 2.734 14.703 5.421) 15.907 8.457 ( -2.204 -3.718 -21.944) 22.366 8.644 ( -4.763 -19.182 -5.699) 20.570 8.917 ( 2.404 -3.338 -0.081) 4.114 9.521 ( -19.637 -3.351 2.841) 20.123 9.928 ( -2.685 5.203 14.063) 15.233 10.836 ( 18.972 -11.141 -17.172) 27.910 12.545 ( -3.238 -0.353 4.080) 5.221 12.730 ( -5.193 -16.881 -4.668) 18.268 13.182 ( 0.512 2.841 4.161) 5.064 13.833 ( -2.873 -9.357 -17.863) 20.369 14.202 ( -11.803 -2.875 -3.339) 12.599 14.971 ( 2.471 -6.570 0.910) 7.078 15.609 ( -5.186 -22.597 25.956) 34.803 16.796 ( 0.459 6.237 9.158) 11.090 17.407 ( 18.852 15.664 -2.584) 24.647 18.153 ( 6.396 23.392 -5.401) 24.845 18.866 ( -3.333 -25.194 0.286) 25.415 19.873 ( -14.701 -6.168 -5.277) 16.794 20.264 ( 3.405 -7.541 -11.715) 14.342 21.895 ( 2.064 6.202 10.824) 12.645 23.396 ( -18.671 -2.595 13.551) 23.216 24.849 ( 9.493 -1.360 5.847) 11.232 26.014 ( -7.061 -10.462 -8.266) 15.088 26.613 ( 5.876 1.763 -4.042) 7.346 27.444 ( 7.210 8.842 -46.535) 47.913 28.228 ( 5.197 0.447 -3.829) 6.470 28.815 ( 0.446 -0.657 -8.320) 8.357 29.269 ( 6.584 0.144 3.499) 7.457 30.974 ( -15.554 -3.361 45.482) 48.185 ======================= Grid point 86 (48/125) ======================= q-point: ( 0.18 -0.07 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.365 ( 46.712 23.863 1.074) 52.466 4.931 ( 31.797 27.259 24.474) 48.509 6.238 ( 5.830 25.650 2.923) 26.466 6.559 ( -14.209 -9.869 4.967) 17.999 7.088 ( 2.060 40.226 11.064) 41.771 7.755 ( -0.734 -24.620 -0.654) 24.640 7.949 ( 4.905 5.387 -12.585) 14.541 8.230 ( -4.918 -0.323 1.312) 5.101 8.506 ( 2.741 10.507 -11.937) 16.137 8.857 ( -5.028 -3.665 3.288) 7.037 9.044 ( -13.375 -2.734 -2.307) 13.845 9.788 ( -12.449 -4.164 18.303) 22.523 11.131 ( 21.071 0.227 -8.674) 22.788 12.214 ( -7.754 -20.393 -5.060) 22.397 12.571 ( -3.449 9.791 3.940) 11.104 13.264 ( -6.251 -2.334 -5.461) 8.623 13.468 ( -2.195 -3.750 3.572) 5.625 13.992 ( -4.813 -5.129 -17.053) 18.447 14.897 ( 0.360 -2.899 4.648) 5.490 15.142 ( -1.752 -16.466 25.454) 30.366 17.065 ( 14.326 5.424 5.103) 16.146 18.056 ( 8.118 12.633 -6.705) 16.446 18.239 ( 2.643 -19.664 2.193) 19.962 18.868 ( 11.229 21.725 -5.171) 24.997 19.383 ( -18.022 -8.711 -2.447) 20.166 20.046 ( -7.060 -11.119 -10.352) 16.752 22.119 ( 4.109 10.051 9.779) 14.613 22.936 ( -19.216 -4.026 12.531) 23.291 25.036 ( 9.618 1.152 1.100) 9.749 25.641 ( -8.007 -10.852 -7.206) 15.291 26.818 ( 10.762 1.262 -6.290) 12.529 27.550 ( 1.619 -5.650 -14.577) 15.717 28.355 ( 9.866 -2.611 -5.047) 11.386 28.822 ( 2.385 -3.037 -15.098) 15.584 29.413 ( 4.133 2.539 -2.671) 5.537 30.700 ( -19.619 10.924 34.432) 41.107 ======================= Grid point 87 (49/125) ======================= q-point: ( 0.18 -0.07 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 328 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.410 ( 4.481 -4.481 3.783) 7.380 5.608 ( -5.250 5.250 8.641) 11.392 6.169 ( 16.850 -16.850 4.201) 24.196 6.448 ( 1.604 -1.604 9.147) 9.424 7.387 ( 0.339 -0.339 6.514) 6.532 7.391 ( 1.505 -1.505 -1.531) 2.622 8.239 ( -10.429 10.429 -8.941) 17.248 8.269 ( -6.691 6.691 2.871) 9.888 8.463 ( -1.094 1.094 -18.347) 18.412 8.673 ( -5.613 5.613 -8.869) 11.902 9.160 ( -2.880 2.880 11.211) 11.928 9.432 ( -5.711 5.711 23.637) 24.979 11.596 ( 8.639 -8.639 -8.027) 14.618 11.683 ( 6.064 -6.064 -3.396) 9.224 12.788 ( -4.867 4.867 -0.519) 6.903 12.880 ( -6.670 6.670 4.050) 10.266 13.711 ( 2.268 -2.268 -10.544) 11.021 13.725 ( 1.489 -1.489 -7.025) 7.334 14.898 ( 3.743 -3.743 16.328) 17.165 14.923 ( 2.924 -2.924 14.287) 14.873 17.453 ( 8.595 -8.595 -2.128) 12.340 17.708 ( 8.327 -8.327 4.680) 12.671 18.622 ( -3.589 3.589 -7.377) 8.955 18.903 ( -1.953 1.953 1.890) 3.346 19.492 ( -2.564 2.564 -9.517) 10.184 19.601 ( -2.360 2.360 -6.018) 6.882 22.391 ( -2.942 2.942 7.081) 8.213 22.570 ( -7.272 7.272 14.549) 17.817 25.281 ( 3.215 -3.215 -4.991) 6.751 25.309 ( 1.943 -1.943 -2.844) 3.954 26.988 ( 7.798 -7.798 -14.058) 17.868 27.447 ( 2.355 -2.355 5.847) 6.729 28.460 ( 7.064 -7.064 -12.329) 15.868 28.789 ( 5.741 -5.741 -9.121) 12.211 29.490 ( -1.925 1.925 -8.861) 9.270 30.616 ( -17.855 17.855 31.217) 40.151 ======================= Grid point 93 (50/125) ======================= q-point: ( 0.30 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.851 ( 0.000 18.999 33.658) 38.650 4.203 ( 0.000 38.888 35.065) 52.362 5.594 ( 0.000 29.126 12.563) 31.720 6.470 ( 0.000 55.238 45.221) 71.388 7.128 ( -0.000 -1.905 -6.657) 6.924 7.309 ( 0.000 10.178 -5.590) 11.612 7.793 ( -0.000 -4.887 -33.657) 34.010 7.941 ( 0.000 0.063 4.722) 4.722 8.757 ( 0.000 -3.255 7.001) 7.721 8.957 ( 0.000 -0.507 5.957) 5.979 9.840 ( 0.000 5.060 -0.416) 5.077 10.053 ( -0.000 -14.642 -24.473) 28.518 10.223 ( 0.000 6.701 10.049) 12.078 12.658 ( -0.000 -17.620 -7.734) 19.243 12.667 ( 0.000 -1.216 4.959) 5.106 13.343 ( 0.000 3.489 9.941) 10.535 13.570 ( -0.000 -9.819 -6.398) 11.719 14.400 ( -0.000 -5.386 2.065) 5.769 14.804 ( -0.000 -3.285 -11.593) 12.050 15.870 ( -0.000 -19.075 -7.686) 20.565 17.129 ( 0.000 -0.527 17.222) 17.230 17.237 ( 0.000 14.052 14.356) 20.089 18.008 ( 0.000 20.291 -2.991) 20.511 18.901 ( -0.000 -20.587 -1.059) 20.614 19.823 ( -0.000 -0.716 -17.254) 17.269 19.931 ( -0.000 -10.599 -11.714) 15.798 22.170 ( 0.000 4.085 17.606) 18.074 23.946 ( 0.000 -3.002 14.975) 15.273 24.919 ( 0.000 -2.181 11.902) 12.100 25.853 ( -0.000 -9.859 -13.358) 16.603 26.426 ( -0.000 1.791 -7.789) 7.992 26.496 ( 0.000 23.168 -34.167) 41.282 28.104 ( -0.000 -0.522 -2.616) 2.667 28.639 ( -0.000 -0.618 -9.806) 9.826 29.215 ( -0.000 -0.271 -1.000) 1.036 31.991 ( 0.000 -15.334 35.304) 38.490 ======================= Grid point 94 (51/125) ======================= q-point: ( 0.30 -0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.662 ( 39.108 18.099 22.522) 48.624 5.069 ( 11.338 34.094 28.114) 45.621 6.241 ( 2.893 29.832 6.211) 30.609 6.858 ( -11.808 -10.807 -4.956) 16.757 7.392 ( -3.377 31.118 14.707) 34.584 7.566 ( 5.907 4.535 -14.434) 16.242 7.704 ( 0.105 -18.351 -5.231) 19.082 7.994 ( 11.677 10.237 -10.789) 18.909 8.549 ( -8.410 -2.208 14.109) 16.573 9.034 ( 4.668 0.142 10.895) 11.854 9.302 ( -23.541 -5.339 -10.341) 26.261 10.244 ( 2.369 -5.542 4.545) 7.549 10.474 ( 18.208 8.585 -4.347) 20.594 12.221 ( -5.053 -20.105 -6.470) 21.717 12.728 ( -1.333 8.140 4.579) 9.434 13.337 ( -5.885 0.278 3.283) 6.744 13.455 ( 2.300 -3.147 -1.316) 4.114 14.099 ( -14.705 -5.570 0.721) 15.741 14.808 ( 5.759 -3.107 -6.491) 9.217 15.451 ( 2.531 -21.908 3.975) 22.409 17.151 ( 3.675 1.223 18.068) 18.478 17.724 ( 12.592 15.478 0.318) 19.956 18.263 ( -0.143 -10.237 1.164) 10.304 18.641 ( 2.111 9.656 -3.248) 10.404 19.553 ( -9.950 -10.910 -8.442) 17.009 19.827 ( -0.299 -5.523 -17.252) 18.117 22.322 ( 2.159 8.907 15.772) 18.242 23.650 ( -18.551 -3.599 16.060) 24.800 24.950 ( 5.711 -2.257 7.064) 9.360 25.574 ( -5.131 -10.773 -11.138) 16.323 26.489 ( 2.808 2.145 -11.623) 12.149 27.019 ( 10.372 13.853 -23.253) 28.986 28.113 ( 4.584 -3.341 -4.114) 7.007 28.588 ( 0.297 -4.738 -6.310) 7.896 29.250 ( 5.775 -2.343 -2.991) 6.913 31.721 ( -13.539 2.606 30.361) 33.345 ======================= Grid point 95 (52/125) ======================= q-point: ( 0.30 -0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.915 ( 46.337 16.562 12.629) 50.802 5.888 ( 7.431 15.888 17.398) 24.705 6.180 ( -7.088 -23.307 7.215) 25.407 6.709 ( -9.830 0.762 1.714) 10.007 7.206 ( 2.093 -3.609 -9.842) 10.690 7.594 ( -1.278 -1.957 -3.281) 4.028 7.898 ( 6.157 10.296 -17.057) 20.853 8.230 ( -14.098 -0.543 -16.628) 21.807 8.512 ( 6.976 3.436 21.869) 23.211 8.826 ( -16.093 6.254 -0.890) 17.288 9.337 ( 6.201 11.307 11.231) 17.101 10.024 ( -8.660 -6.516 12.012) 16.178 11.022 ( 21.271 4.112 -8.184) 23.159 11.699 ( -7.250 -17.659 -3.008) 19.325 12.892 ( -4.576 11.756 4.014) 13.238 13.181 ( -10.022 3.230 2.809) 10.898 13.491 ( 3.202 0.087 -1.624) 3.591 13.746 ( -8.878 -3.611 -0.583) 9.602 14.906 ( 9.923 -2.709 0.149) 10.287 15.128 ( 3.217 -16.160 7.131) 17.954 17.345 ( 11.268 2.531 15.038) 18.961 17.776 ( -2.965 -16.854 3.152) 17.401 18.383 ( 14.506 11.685 1.166) 18.664 18.926 ( -2.490 -5.104 -8.279) 10.040 19.242 ( -1.939 9.005 -8.739) 12.698 19.602 ( -10.055 -6.353 -15.557) 19.583 22.587 ( 2.645 10.630 13.983) 17.763 23.208 ( -18.860 0.494 17.915) 26.017 25.039 ( 6.128 -0.782 -2.510) 6.668 25.287 ( -4.059 -7.203 -5.917) 10.167 26.578 ( 4.033 -1.199 -13.646) 14.280 27.373 ( 7.642 2.199 -7.909) 11.215 28.130 ( 7.331 -7.281 -5.585) 11.745 28.504 ( 1.711 -4.373 -7.004) 8.433 29.315 ( 5.710 -3.632 -5.632) 8.804 31.573 ( -18.419 14.688 26.205) 35.237 ======================= Grid point 101 (53/125) ======================= q-point: ( 0.42 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 329 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.805 ( 0.000 12.519 27.897) 30.578 5.528 ( 0.000 29.437 25.982) 39.264 6.355 ( 0.000 24.727 6.076) 25.463 6.835 ( -0.000 -4.503 -10.230) 11.177 6.984 ( -0.000 -6.344 -25.159) 25.946 7.318 ( -0.000 3.539 -14.634) 15.055 7.750 ( -0.000 -19.563 -1.370) 19.611 8.187 ( 0.000 27.064 34.057) 43.501 9.017 ( 0.000 -2.336 16.124) 16.292 9.099 ( 0.000 2.625 5.226) 5.848 9.340 ( -0.000 -7.246 -18.046) 19.446 9.872 ( -0.000 1.481 -2.620) 3.010 10.536 ( 0.000 7.314 4.964) 8.839 12.156 ( -0.000 -15.489 -5.046) 16.290 12.807 ( 0.000 5.327 2.914) 6.072 13.362 ( -0.000 -3.368 -0.756) 3.452 13.631 ( 0.000 3.537 9.426) 10.068 14.326 ( -0.000 -5.651 2.441) 6.156 14.524 ( -0.000 -1.665 -10.426) 10.558 15.279 ( -0.000 -15.848 -12.035) 19.900 17.517 ( 0.000 -0.176 20.841) 20.842 17.667 ( 0.000 5.786 4.755) 7.489 18.246 ( 0.000 10.225 -2.837) 10.611 18.683 ( -0.000 -5.879 8.123) 10.027 19.422 ( -0.000 -0.500 -20.303) 20.310 19.468 ( -0.000 -12.775 -10.130) 16.304 22.629 ( 0.000 7.091 15.409) 16.963 24.084 ( -0.000 -4.173 6.142) 7.425 25.130 ( 0.000 -2.124 12.726) 12.902 25.480 ( -0.000 -10.093 -2.338) 10.360 26.292 ( -0.000 2.450 -9.523) 9.833 26.317 ( 0.000 17.957 -26.182) 31.748 28.032 ( -0.000 -4.146 0.250) 4.154 28.459 ( -0.000 0.467 -6.744) 6.761 29.132 ( -0.000 -5.300 -1.539) 5.519 32.366 ( 0.000 -0.858 18.816) 18.836 ======================= Grid point 102 (54/125) ======================= q-point: ( 0.42 -0.08 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.417 ( 34.882 11.372 20.747) 42.149 6.076 ( 1.242 19.742 9.358) 21.883 6.484 ( -12.667 -13.104 -1.465) 18.284 6.861 ( -3.663 9.310 1.008) 10.055 6.929 ( 6.860 -8.338 -13.437) 17.238 7.180 ( 5.686 -19.795 -13.102) 24.409 7.429 ( 2.663 6.980 -19.443) 20.829 8.506 ( -12.604 1.704 8.295) 15.185 8.889 ( 2.597 -0.801 20.156) 20.338 9.116 ( -15.101 10.951 -2.185) 18.781 9.356 ( 10.987 6.270 7.124) 14.518 10.048 ( 9.773 -5.743 -5.246) 12.490 10.647 ( 5.918 -0.445 -1.428) 6.104 11.849 ( -5.575 -8.080 4.578) 10.832 12.970 ( 1.099 9.669 -1.087) 9.792 13.392 ( -0.081 5.488 3.602) 6.565 13.537 ( -11.460 0.374 2.698) 11.779 14.021 ( -13.862 -4.258 2.042) 14.645 14.628 ( 11.449 -3.538 -3.919) 12.607 15.053 ( 7.803 -15.504 -1.689) 17.439 17.542 ( 3.322 -0.278 16.793) 17.121 17.806 ( 6.015 -3.363 1.605) 7.075 18.342 ( 4.531 1.183 13.638) 14.419 18.762 ( 0.717 8.845 -5.059) 10.215 19.152 ( -4.253 -10.762 -8.864) 14.576 19.369 ( -4.398 -1.986 -20.215) 20.783 22.828 ( 1.485 10.238 12.561) 16.272 23.879 ( -13.670 -0.133 11.279) 17.723 25.033 ( -4.182 -2.405 6.093) 7.772 25.268 ( -2.959 -4.915 -1.735) 5.994 26.266 ( -2.506 3.100 -15.513) 16.017 26.844 ( 16.681 6.850 -17.070) 24.831 27.956 ( 4.463 -7.852 0.468) 9.043 28.444 ( 0.222 -2.316 -0.569) 2.395 29.067 ( 5.850 -7.079 -5.194) 10.550 32.344 ( -12.304 11.218 18.098) 24.592 ======================= Grid point 103 (55/125) ======================= q-point: (-0.58 -0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 329 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.419 ( 17.818 -17.818 16.323) 30.023 5.593 ( 18.557 -18.557 13.133) 29.346 6.325 ( -5.237 5.237 -23.577) 24.713 6.697 ( -6.297 6.297 16.842) 19.051 7.115 ( 1.268 -1.268 -9.345) 9.516 7.135 ( 6.355 -6.355 -26.339) 27.830 7.668 ( -9.675 9.675 -25.261) 28.729 8.181 ( -4.456 4.456 13.341) 14.755 8.923 ( 9.049 -9.049 20.652) 24.295 9.095 ( -15.093 15.093 1.682) 21.410 9.685 ( -2.044 2.044 6.635) 7.237 9.958 ( 7.635 -7.635 -2.772) 11.147 10.735 ( 11.265 -11.265 -10.539) 19.101 11.693 ( -4.335 4.335 12.687) 14.090 13.166 ( -8.026 8.026 2.522) 11.627 13.323 ( -4.728 4.728 -7.598) 10.121 13.511 ( -5.243 5.243 5.756) 9.387 13.775 ( -3.371 3.371 3.729) 6.053 14.738 ( 8.813 -8.813 -4.190) 13.149 14.957 ( 10.589 -10.589 5.220) 15.859 17.608 ( 3.959 -3.959 4.066) 6.919 17.763 ( 4.914 -4.914 22.320) 23.377 18.594 ( 5.148 -5.148 7.448) 10.415 18.657 ( 2.224 -2.224 -0.824) 3.252 19.170 ( -3.571 3.571 -19.422) 20.068 19.178 ( -4.689 4.689 -16.931) 18.184 22.989 ( -3.216 3.216 9.794) 10.798 23.689 ( -11.874 11.874 15.996) 23.192 24.953 ( -0.411 0.411 -0.022) 0.582 25.193 ( -0.646 0.646 0.355) 0.979 26.277 ( -0.681 0.681 -15.738) 15.768 27.107 ( 6.380 -6.380 -14.588) 17.153 27.913 ( 9.109 -9.109 1.594) 12.981 28.412 ( 1.530 -1.530 2.334) 3.182 29.060 ( 6.988 -6.988 -7.837) 12.613 32.332 ( -16.358 16.358 17.600) 29.068 ======================= Grid point 107 (56/125) ======================= q-point: ( 0.42 -0.08 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.159 ( -20.961 20.961 35.112) 45.952 4.818 ( -32.212 32.212 30.252) 54.684 5.751 ( -12.857 12.857 16.474) 24.535 6.756 ( -11.771 11.771 19.438) 25.592 6.798 ( 9.968 -9.968 -5.685) 15.200 7.314 ( -4.779 4.779 -7.508) 10.102 7.496 ( -7.842 7.842 -20.564) 23.364 8.034 ( -11.384 11.384 15.841) 22.586 8.590 ( 6.023 -6.023 14.571) 16.878 9.174 ( 6.985 -6.985 2.393) 10.164 9.571 ( 0.142 -0.142 3.753) 3.758 10.128 ( -11.655 11.655 0.854) 16.505 10.447 ( -1.868 1.868 -10.050) 10.391 12.509 ( 11.677 -11.677 -11.242) 19.977 12.864 ( 5.336 -5.336 9.122) 11.838 13.214 ( 2.458 -2.458 -0.136) 3.478 13.679 ( 6.250 -6.250 -2.422) 9.165 14.031 ( 9.610 -9.610 -1.450) 13.668 14.747 ( -5.775 5.775 -7.864) 11.338 15.726 ( -0.611 0.611 -17.224) 17.246 17.630 ( -5.481 5.481 16.756) 18.462 17.808 ( -6.539 6.539 15.941) 18.429 17.862 ( -6.560 6.560 6.872) 11.545 18.769 ( 8.202 -8.202 -9.015) 14.691 19.565 ( 4.714 -4.714 -12.566) 14.225 19.598 ( 2.033 -2.033 -22.484) 22.667 22.579 ( -1.040 1.040 19.249) 19.305 23.786 ( 11.345 -11.345 12.607) 20.405 25.192 ( 3.033 -3.033 3.352) 5.444 25.512 ( 9.134 -9.134 -13.200) 18.469 25.891 ( -12.211 12.211 -15.213) 23.014 26.579 ( -6.321 6.321 -1.536) 9.071 28.165 ( -1.698 1.698 3.133) 3.947 28.459 ( -3.662 3.662 -11.654) 12.753 29.326 ( -11.777 11.777 -6.466) 17.866 32.361 ( 23.683 -23.683 19.543) 38.778 ======================= Grid point 109 (57/125) ======================= q-point: (-0.47 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.346 ( 0.000 3.688 4.607) 5.901 6.089 ( -0.000 -5.274 -14.897) 15.803 6.311 ( -0.000 -3.041 -15.691) 15.983 6.690 ( 0.000 10.845 1.280) 10.920 6.889 ( -0.000 -2.385 -3.404) 4.156 7.083 ( 0.000 13.896 -9.518) 16.843 7.175 ( -0.000 -35.073 10.369) 36.573 8.840 ( 0.000 -4.387 7.413) 8.614 9.096 ( -0.000 -9.739 0.752) 9.768 9.234 ( 0.000 4.698 -0.122) 4.700 9.286 ( 0.000 17.984 -0.121) 17.985 9.826 ( -0.000 -0.699 -2.046) 2.162 10.539 ( -0.000 -8.782 -4.435) 9.838 12.058 ( 0.000 3.174 9.462) 9.980 12.893 ( 0.000 3.913 -3.201) 5.055 13.431 ( 0.000 8.048 2.055) 8.307 13.761 ( -0.000 -1.783 0.275) 1.804 14.324 ( -0.000 -4.045 -3.989) 5.681 14.342 ( 0.000 -0.116 5.773) 5.774 14.939 ( -0.000 -7.025 4.078) 8.123 17.693 ( -0.000 -3.235 -0.041) 3.235 17.890 ( 0.000 -0.253 13.185) 13.187 18.355 ( 0.000 9.979 -8.485) 13.099 18.895 ( 0.000 0.974 11.446) 11.487 19.053 ( -0.000 -0.057 -12.535) 12.535 19.056 ( -0.000 -13.907 0.173) 13.908 22.968 ( 0.000 6.388 1.375) 6.535 24.137 ( 0.000 2.887 3.784) 4.760 25.324 ( 0.000 -0.940 8.608) 8.659 25.362 ( -0.000 -7.480 7.446) 10.554 26.122 ( -0.000 10.606 -21.108) 23.622 26.154 ( -0.000 1.756 -7.638) 7.837 27.970 ( -0.000 -6.879 5.414) 8.754 28.375 ( -0.000 2.250 -5.869) 6.286 28.975 ( -0.000 -10.391 2.883) 10.783 32.736 ( 0.000 11.408 7.491) 13.647 ======================= Grid point 110 (58/125) ======================= q-point: (-0.47 -0.09 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.774 ( 34.217 2.078 -5.257) 34.681 5.641 ( 0.702 -39.046 -19.439) 43.623 6.173 ( -7.499 -3.903 -7.005) 10.979 6.623 ( 5.186 -5.126 1.391) 7.424 6.783 ( 2.623 -8.816 -12.123) 15.218 7.063 ( -7.025 15.410 1.388) 16.993 7.415 ( -3.525 17.758 -12.903) 22.232 8.620 ( -4.518 -8.475 14.382) 17.294 8.880 ( 7.929 -13.382 -8.909) 17.926 9.420 ( -13.022 14.088 2.457) 19.341 9.527 ( 13.734 3.034 -3.869) 14.588 9.853 ( 1.276 -6.142 -0.370) 6.284 10.374 ( 7.055 -11.322 -5.811) 14.550 12.114 ( -5.269 7.071 16.213) 18.456 13.086 ( 4.087 11.554 -4.935) 13.212 13.469 ( -14.111 -3.823 -2.439) 14.822 13.675 ( -2.082 11.427 2.589) 11.900 14.028 ( -11.793 -1.447 3.285) 12.327 14.507 ( 9.403 -4.897 0.988) 10.648 14.912 ( 10.909 -9.473 11.857) 18.690 17.631 ( -0.105 -2.080 0.683) 2.192 17.999 ( 9.067 -1.028 12.354) 15.359 18.527 ( 4.281 0.588 -5.356) 6.882 18.751 ( -2.524 -9.554 1.406) 9.982 18.925 ( -0.857 3.454 4.239) 5.535 19.009 ( -3.981 -0.028 -8.604) 9.480 23.088 ( 0.295 3.799 -2.560) 4.590 24.167 ( -9.815 10.253 6.506) 15.614 25.173 ( -7.986 1.231 11.060) 13.698 25.275 ( -3.169 0.587 4.205) 5.298 25.991 ( -5.338 2.456 -16.544) 17.557 26.590 ( 16.234 -1.526 -12.654) 20.639 27.855 ( 6.523 -10.417 8.309) 14.836 28.413 ( -0.052 1.128 -4.092) 4.245 28.822 ( 6.098 -10.345 0.869) 12.040 32.896 ( -11.826 16.033 9.187) 21.938 ======================= Grid point 114 (59/125) ======================= q-point: ( 0.53 -0.09 -0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.137 ( -11.550 26.150 29.465) 41.053 5.837 ( -8.631 22.532 9.793) 26.040 6.282 ( -14.291 7.164 13.403) 20.861 6.514 ( 4.368 -10.881 -0.462) 11.734 6.845 ( -2.002 1.303 -6.598) 7.017 7.163 ( 2.406 4.477 -11.055) 12.168 7.370 ( -21.210 -1.657 -14.270) 25.617 8.626 ( 18.082 -19.482 6.526) 27.370 8.829 ( 5.285 -1.696 3.486) 6.554 8.969 ( -11.493 7.416 16.602) 21.510 9.828 ( -3.633 16.442 8.413) 18.824 10.169 ( -3.930 7.987 -12.361) 15.233 10.530 ( -8.887 3.614 8.673) 12.933 12.025 ( 12.002 -11.154 -10.665) 19.550 12.907 ( 4.344 0.670 4.943) 6.615 13.199 ( -0.425 -14.190 0.181) 14.198 13.509 ( 5.010 1.354 -1.709) 5.464 13.863 ( 2.323 -10.557 -3.061) 11.234 14.791 ( -4.760 9.136 -0.220) 10.304 15.390 ( 2.271 3.040 -11.578) 12.184 17.902 ( -9.904 10.284 -4.722) 15.038 18.132 ( 7.066 6.514 16.393) 19.003 18.247 ( -3.500 6.223 14.483) 16.147 18.610 ( -4.060 -9.440 1.362) 10.365 19.068 ( 5.565 -2.644 -18.707) 19.696 19.241 ( 2.419 -4.759 -12.465) 13.560 22.909 ( 0.365 2.344 10.978) 11.231 23.789 ( 5.531 -15.803 3.563) 17.118 25.073 ( 6.587 -7.257 -5.363) 11.172 25.174 ( 2.140 -9.321 -3.891) 10.324 25.925 ( -7.328 10.012 -2.777) 12.715 26.655 ( -0.877 5.389 1.825) 5.756 28.273 ( 0.214 5.864 2.420) 6.348 28.347 ( -3.872 2.922 -4.461) 6.590 29.436 ( -11.139 18.827 -5.545) 22.568 32.208 ( 16.269 -24.621 6.618) 30.244 ======================= Grid point 117 (60/125) ======================= q-point: (-0.35 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 329 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.042 ( -0.000 -4.933 -29.695) 30.102 5.000 ( -0.000 -35.350 -37.045) 51.204 5.917 ( -0.000 -8.912 -19.818) 21.730 6.789 ( 0.000 -3.141 14.086) 14.431 6.885 ( -0.000 -14.843 15.036) 21.129 7.079 ( 0.000 11.591 -3.702) 12.168 7.255 ( 0.000 10.579 -6.539) 12.436 8.221 ( -0.000 -20.937 -36.950) 42.469 8.909 ( -0.000 -12.889 1.524) 12.979 9.252 ( -0.000 2.940 -5.906) 6.597 9.730 ( 0.000 14.109 8.658) 16.553 9.769 ( -0.000 -2.174 -1.298) 2.532 10.219 ( -0.000 -10.804 -2.025) 10.992 12.491 ( 0.000 10.428 14.983) 18.255 12.966 ( 0.000 11.728 -2.838) 12.067 13.623 ( -0.000 -4.177 -6.117) 7.407 13.706 ( 0.000 12.730 4.951) 13.659 14.234 ( -0.000 -5.909 6.029) 8.441 14.489 ( 0.000 2.857 3.957) 4.881 15.083 ( 0.000 -7.887 19.667) 21.189 17.603 ( -0.000 -2.466 -3.428) 4.223 17.887 ( -0.000 -0.268 -12.684) 12.687 18.189 ( -0.000 0.307 -18.981) 18.984 18.889 ( 0.000 0.045 7.385) 7.385 19.065 ( 0.000 0.279 13.338) 13.341 19.284 ( 0.000 -5.064 22.290) 22.858 22.904 ( -0.000 2.331 -14.235) 14.425 24.321 ( 0.000 8.475 -1.176) 8.556 25.390 ( -0.000 0.966 -3.207) 3.349 25.447 ( 0.000 -3.491 8.515) 9.203 25.948 ( 0.000 6.766 -9.619) 11.760 26.099 ( 0.000 -0.045 1.687) 1.687 27.999 ( 0.000 -8.231 12.513) 14.977 28.262 ( -0.000 0.251 -7.534) 7.538 28.881 ( -0.000 -10.547 8.769) 13.717 33.116 ( 0.000 19.549 -0.725) 19.563 ======================= Grid point 118 (61/125) ======================= q-point: (-0.35 -0.10 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 328 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.242 ( 13.852 -13.852 -35.947) 40.938 4.384 ( 21.003 -21.003 -33.061) 44.443 5.823 ( 4.212 -4.212 -24.628) 25.338 6.667 ( 0.201 -0.201 10.705) 10.709 6.792 ( 4.250 -4.250 20.594) 21.453 7.249 ( -10.889 10.889 -8.861) 17.767 7.376 ( -5.119 5.119 -13.626) 15.430 8.000 ( 15.588 -15.588 -41.745) 47.208 8.712 ( 6.146 -6.146 5.429) 10.248 9.333 ( 3.887 -3.887 -8.472) 10.099 9.761 ( -10.393 10.393 5.925) 15.847 9.774 ( 3.051 -3.051 -1.256) 4.494 10.164 ( 7.069 -7.069 2.884) 10.405 12.597 ( -6.087 6.087 16.301) 18.435 13.277 ( -8.351 8.351 -4.339) 12.582 13.361 ( -4.919 4.919 -1.675) 7.156 13.972 ( -9.006 9.006 4.890) 13.643 14.061 ( 3.085 -3.085 8.544) 9.593 14.505 ( -0.234 0.234 2.833) 2.853 15.020 ( 13.195 -13.195 18.924) 26.577 17.584 ( -1.531 1.531 -5.021) 5.468 17.950 ( 3.457 -3.457 -12.938) 13.830 18.143 ( 5.325 -5.325 -17.912) 19.431 18.843 ( -5.797 5.797 9.766) 12.752 19.147 ( 3.449 -3.449 18.633) 19.261 19.171 ( 1.434 -1.434 17.368) 17.486 22.932 ( -0.207 0.207 -14.611) 14.614 24.406 ( -9.901 9.901 -5.132) 14.912 25.364 ( -2.427 2.427 -0.137) 3.435 25.458 ( 1.755 -1.755 5.947) 6.445 25.819 ( -10.494 10.494 -4.141) 15.408 26.308 ( 8.340 -8.340 -3.983) 12.449 27.898 ( 8.698 -8.698 15.417) 19.723 28.269 ( -0.255 0.255 -9.452) 9.459 28.768 ( 6.394 -6.394 9.413) 13.053 33.324 ( -13.966 13.966 2.451) 19.903 ======================= Grid point 121 (62/125) ======================= q-point: (-0.35 -0.10 0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.372 ( 11.622 34.659 -21.307) 42.312 5.870 ( -2.226 6.915 12.511) 14.467 6.385 ( 1.905 -3.404 -9.387) 10.166 6.681 ( 13.769 4.897 -4.372) 15.254 6.832 ( -1.757 2.917 7.398) 8.144 7.094 ( -4.696 4.992 16.000) 17.406 7.665 ( -8.646 -2.747 1.880) 9.264 8.332 ( 3.431 -23.877 1.936) 24.200 8.739 ( -4.834 -2.887 -10.818) 12.196 9.178 ( 8.374 7.381 -7.940) 13.699 9.843 ( -1.832 16.715 -10.830) 20.001 10.178 ( -1.897 7.226 7.606) 10.661 10.706 ( 5.826 6.232 -1.375) 8.642 11.827 ( -6.162 -12.039 2.835) 13.818 12.882 ( 1.701 -0.452 -2.060) 2.709 13.197 ( 0.259 -16.286 -0.247) 16.290 13.456 ( -0.725 3.667 0.747) 3.812 13.830 ( -1.248 -10.185 0.661) 10.282 14.849 ( 0.694 10.342 0.576) 10.382 15.315 ( -4.461 3.332 4.500) 7.159 17.927 ( -7.478 7.569 -9.888) 14.526 18.142 ( 7.825 10.078 1.767) 12.881 18.324 ( 4.877 6.699 -7.229) 10.997 18.711 ( 5.361 -6.540 -5.686) 10.190 18.949 ( -6.104 -5.436 17.190) 19.034 19.149 ( -6.526 -5.964 3.483) 9.502 22.930 ( 2.835 3.242 -6.355) 7.677 23.728 ( -0.885 -17.400 -4.395) 17.968 24.982 ( -2.633 -8.170 1.502) 8.714 25.147 ( -0.552 -8.279 2.392) 8.635 26.025 ( 1.918 9.919 6.847) 12.204 26.695 ( 3.861 4.592 5.071) 7.855 28.246 ( -2.549 6.830 -4.668) 8.656 28.400 ( 1.507 2.571 4.570) 5.456 29.527 ( -3.290 22.161 -0.487) 22.409 32.039 ( 0.695 -26.721 -5.685) 27.328 ======================= Grid point 122 (63/125) ======================= q-point: ( 0.65 -0.10 -0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.813 ( 0.704 -0.704 9.299) 9.352 6.087 ( 5.260 -5.260 -8.924) 11.618 6.420 ( -20.266 20.266 -3.679) 28.895 6.845 ( -1.270 1.270 3.958) 4.347 6.956 ( 3.734 -3.734 10.208) 11.493 7.041 ( -13.584 13.584 5.297) 19.928 7.224 ( -6.958 6.958 3.233) 10.357 8.265 ( 20.961 -20.961 1.465) 29.679 8.642 ( -3.991 3.991 -14.173) 15.256 9.349 ( 1.615 -1.615 -0.832) 2.430 10.009 ( -7.141 7.141 -15.246) 18.288 10.208 ( -6.148 6.148 1.687) 8.857 10.873 ( -7.919 7.919 12.174) 16.542 11.599 ( 10.041 -10.041 -6.674) 15.691 12.946 ( 5.676 -5.676 -3.145) 8.621 12.963 ( 5.856 -5.856 3.357) 8.936 13.516 ( -1.685 1.685 -0.460) 2.427 13.700 ( 2.453 -2.453 -0.891) 3.582 14.978 ( -6.714 6.714 3.114) 9.992 15.281 ( -0.850 0.850 -1.850) 2.206 17.915 ( -7.735 7.735 -9.454) 14.458 18.365 ( -2.087 2.087 -18.836) 19.066 18.605 ( 0.043 -0.043 9.983) 9.983 18.653 ( 1.546 -1.546 21.056) 21.169 18.761 ( 2.417 -2.417 5.516) 6.489 18.947 ( 0.917 -0.917 -10.625) 10.704 23.039 ( -0.371 0.371 -2.177) 2.240 23.486 ( 10.088 -10.088 -7.109) 15.940 24.881 ( 1.561 -1.561 0.442) 2.251 25.049 ( 4.153 -4.153 2.758) 6.489 26.152 ( -7.247 7.247 6.950) 12.383 26.772 ( 5.058 -5.058 10.404) 12.626 28.298 ( -5.154 5.154 -4.697) 8.672 28.438 ( -0.672 0.672 2.502) 2.676 29.761 ( -22.711 22.711 -5.332) 32.557 31.735 ( 23.467 -23.467 -3.586) 33.380 ======================= Grid point 125 (64/125) ======================= q-point: (-0.23 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.151 ( -0.000 -5.950 -44.354) 44.751 3.466 ( -0.000 -33.199 -43.407) 54.648 5.221 ( -0.000 -9.060 -26.968) 28.449 6.241 ( -0.000 -11.216 -71.695) 72.567 7.024 ( -0.000 -3.290 2.750) 4.288 7.055 ( -0.000 -3.072 -4.750) 5.657 7.417 ( 0.000 4.766 17.440) 18.080 7.539 ( 0.000 -8.644 19.365) 21.207 8.579 ( -0.000 -8.138 -12.058) 14.547 9.135 ( -0.000 0.161 -7.552) 7.554 9.679 ( -0.000 -2.082 -2.566) 3.304 10.060 ( 0.000 1.300 6.483) 6.612 10.096 ( -0.000 -3.358 1.709) 3.768 12.961 ( 0.000 7.039 12.842) 14.645 13.191 ( 0.000 15.044 -6.197) 16.270 13.396 ( -0.000 -2.660 -8.823) 9.215 14.170 ( 0.000 21.423 6.587) 22.413 14.397 ( 0.000 -3.780 22.132) 22.452 14.575 ( 0.000 1.821 -0.234) 1.836 15.251 ( -0.000 -21.121 24.294) 32.191 17.463 ( -0.000 2.022 -10.960) 11.145 17.525 ( -0.000 0.052 -19.856) 19.856 17.746 ( -0.000 -4.885 -15.380) 16.137 19.220 ( 0.000 7.170 15.305) 16.901 19.447 ( 0.000 0.211 20.855) 20.856 19.596 ( 0.000 -8.957 21.965) 23.721 22.575 ( -0.000 0.766 -19.660) 19.675 24.328 ( -0.000 6.792 -13.366) 14.993 25.242 ( -0.000 1.018 -12.046) 12.089 25.348 ( -0.000 -8.256 -6.308) 10.390 26.127 ( 0.000 7.340 8.640) 11.337 26.212 ( 0.000 -0.383 8.612) 8.620 28.118 ( -0.000 -0.138 -2.137) 2.142 28.164 ( 0.000 -7.821 16.422) 18.189 28.896 ( -0.000 -6.185 8.969) 10.895 33.477 ( 0.000 21.486 -4.392) 21.930 ======================= Grid point 128 (65/125) ======================= q-point: (-0.23 -0.10 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.540 ( 18.560 29.019 -28.178) 44.504 5.424 ( 25.893 28.397 -25.198) 45.955 6.058 ( 17.666 9.034 -11.003) 22.689 6.601 ( -9.133 -11.479 7.870) 16.647 7.042 ( 12.679 2.107 2.465) 13.087 7.385 ( 2.780 7.489 13.305) 15.519 7.698 ( 12.695 4.318 15.828) 20.744 8.249 ( 8.026 12.014 -30.549) 33.793 8.452 ( -7.612 -17.593 -9.745) 21.504 8.990 ( -8.514 -11.057 3.484) 14.384 9.582 ( -0.391 11.479 -14.895) 18.809 10.340 ( 3.436 -2.816 -9.116) 10.141 10.474 ( 7.175 14.926 15.880) 22.944 12.238 ( -15.072 -11.001 10.275) 21.302 12.773 ( -2.136 -1.937 -8.074) 8.573 13.201 ( -0.448 -9.646 0.219) 9.659 13.549 ( -5.436 1.309 2.442) 6.101 13.899 ( -4.372 -13.280 -0.400) 13.987 14.842 ( 3.608 8.465 4.989) 10.467 15.657 ( -7.364 -0.211 13.207) 15.122 17.669 ( -0.693 4.751 -23.340) 23.829 17.900 ( 4.985 11.278 -11.040) 16.551 18.112 ( 14.777 8.291 4.142) 17.443 18.638 ( -4.808 -7.744 2.963) 9.584 19.404 ( -9.318 -5.222 9.772) 14.477 19.532 ( -5.945 -5.741 19.416) 21.101 22.611 ( 2.720 3.240 -17.343) 17.851 23.624 ( -5.350 -17.348 -12.199) 21.872 25.114 ( -4.399 -2.084 -0.422) 4.886 25.353 ( -6.642 -9.595 12.464) 17.074 26.140 ( 10.866 11.637 18.283) 24.244 26.693 ( 6.600 6.562 4.665) 10.411 28.189 ( 0.428 4.208 -2.324) 4.826 28.503 ( 0.714 1.781 8.140) 8.363 29.524 ( 5.925 17.390 2.657) 18.563 31.944 ( -15.686 -25.321 -19.839) 35.788 ======================= Grid point 129 (66/125) ======================= q-point: (-0.23 -0.10 0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.437 ( 20.247 19.479 -14.017) 31.398 6.077 ( -8.440 -13.212 -4.030) 16.188 6.405 ( 8.671 25.076 -4.894) 26.980 6.606 ( 13.588 5.857 -7.578) 16.624 7.157 ( -6.550 2.424 12.537) 14.351 7.612 ( -0.050 9.226 17.502) 19.785 7.674 ( -13.934 -11.562 8.443) 19.978 8.014 ( 11.207 -12.371 11.134) 20.065 8.427 ( -10.819 7.604 -23.194) 26.699 8.909 ( 13.427 -5.968 -19.380) 24.320 9.784 ( -3.692 11.111 -19.316) 22.587 10.162 ( -1.736 -8.368 -11.442) 14.281 11.045 ( 12.301 17.106 10.794) 23.673 11.682 ( -14.650 -13.979 8.766) 22.065 12.755 ( 4.683 -1.451 -5.226) 7.165 12.950 ( -2.334 -10.461 0.583) 10.734 13.547 ( -1.345 3.105 0.742) 3.464 13.669 ( -0.649 -4.806 -1.829) 5.183 15.101 ( 3.029 10.455 3.157) 11.333 15.425 ( -9.422 -4.201 5.474) 11.679 17.787 ( 1.467 6.677 -15.935) 17.340 18.000 ( -4.155 -2.601 -12.219) 13.165 18.591 ( 7.218 10.705 -1.635) 13.014 18.700 ( 13.612 9.603 11.702) 20.357 19.018 ( -10.104 -10.562 0.914) 14.645 19.213 ( -10.265 -10.452 19.052) 24.033 22.801 ( 6.123 6.002 -14.115) 16.515 23.198 ( -3.236 -15.130 -13.453) 20.503 25.014 ( -2.906 0.172 6.785) 7.384 25.119 ( -1.212 -5.285 8.565) 10.137 26.473 ( -2.308 11.552 15.630) 19.572 26.881 ( 10.407 -5.457 14.715) 18.831 28.306 ( -0.469 6.497 -1.387) 6.660 28.479 ( -1.875 -1.817 2.055) 3.323 29.994 ( -8.668 28.353 -6.149) 30.279 31.236 ( 5.397 -31.024 -14.592) 34.707 ======================= Grid point 133 (67/125) ======================= q-point: (-0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.110 ( -0.000 -0.000 -50.526) 50.526 2.110 ( -0.000 -0.000 -50.526) 50.526 4.287 ( -0.000 -0.000 -98.900) 98.900 4.593 ( -0.000 -0.000 -23.580) 23.580 6.924 ( -0.000 -0.000 -4.155) 4.155 6.924 ( -0.000 -0.000 -4.155) 4.155 8.004 ( 0.000 0.000 31.794) 31.794 8.004 ( 0.000 0.000 31.794) 31.794 8.152 ( -0.000 -0.000 -19.987) 19.987 8.991 ( -0.000 -0.000 -6.346) 6.346 9.610 ( -0.000 -0.000 -1.793) 1.793 10.046 ( -0.000 -0.000 -5.469) 5.469 10.046 ( -0.000 -0.000 -5.469) 5.469 13.182 ( -0.000 -0.000 -8.761) 8.761 13.182 ( -0.000 -0.000 -8.761) 8.761 13.260 ( 0.000 0.000 8.984) 8.984 14.560 ( -0.000 -0.000 -2.594) 2.594 14.560 ( -0.000 -0.000 -2.594) 2.594 14.932 ( 0.000 0.000 29.519) 29.519 15.466 ( 0.000 0.000 29.587) 29.587 17.153 ( -0.000 -0.000 -16.258) 16.258 17.153 ( -0.000 -0.000 -16.258) 16.258 17.535 ( -0.000 -0.000 -6.891) 6.891 19.689 ( 0.000 0.000 17.942) 17.942 19.848 ( 0.000 0.000 17.635) 17.635 19.848 ( 0.000 0.000 17.635) 17.635 22.201 ( -0.000 -0.000 -17.480) 17.480 24.061 ( -0.000 -0.000 -19.723) 19.723 24.997 ( -0.000 -0.000 -12.201) 12.201 24.997 ( -0.000 -0.000 -12.201) 12.201 26.385 ( 0.000 0.000 8.087) 8.087 26.385 ( 0.000 0.000 8.087) 8.087 28.073 ( -0.000 -0.000 -0.277) 0.277 28.464 ( 0.000 0.000 17.962) 17.962 28.993 ( 0.000 0.000 6.566) 6.566 33.713 ( -0.000 -0.000 -1.317) 1.317 ======================= Grid point 135 (68/125) ======================= q-point: (-0.11 -0.11 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 329 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.521 ( 27.899 27.899 -26.632) 47.602 4.242 ( 37.029 37.029 -25.782) 58.369 5.441 ( 17.419 17.419 -13.546) 28.113 5.898 ( 29.948 29.948 -55.393) 69.729 6.944 ( -6.781 -6.781 8.329) 12.701 7.406 ( 10.899 10.899 2.262) 15.578 7.806 ( 5.212 5.212 4.882) 8.841 8.220 ( -3.262 -3.262 24.598) 25.027 8.335 ( -3.948 -3.948 -4.559) 7.208 9.061 ( 1.157 1.157 -6.700) 6.897 9.515 ( -11.125 -11.125 -3.378) 16.092 10.029 ( 5.494 5.494 -7.821) 11.025 10.761 ( 6.019 6.019 19.479) 21.258 12.675 ( -5.893 -5.893 -8.939) 12.222 12.708 ( -11.475 -11.475 8.353) 18.251 13.193 ( -0.131 -0.131 -1.945) 1.954 13.768 ( -4.414 -4.414 7.572) 9.813 13.997 ( -11.770 -11.770 -3.568) 17.023 14.949 ( 0.566 0.566 9.662) 9.695 15.995 ( -3.962 -3.962 6.480) 8.567 17.136 ( 1.345 1.345 -27.267) 27.333 17.557 ( 9.155 9.155 -8.248) 15.351 17.870 ( 15.762 15.762 4.146) 22.674 18.957 ( -11.511 -11.511 9.212) 18.705 19.736 ( -9.557 -9.557 4.220) 14.159 20.033 ( -2.394 -2.394 20.046) 20.330 22.182 ( 2.351 2.351 -18.969) 19.258 23.485 ( -10.865 -10.865 -16.275) 22.383 25.092 ( 0.315 0.315 -6.094) 6.111 25.809 ( -8.820 -8.820 14.553) 19.167 26.395 ( 16.973 16.973 36.688) 43.843 26.631 ( 6.054 6.054 2.878) 9.033 28.169 ( 2.659 2.659 3.250) 4.970 28.676 ( 0.577 0.577 9.489) 9.524 29.417 ( 9.220 9.220 2.442) 13.265 31.782 ( -24.589 -24.589 -38.682) 52.015 ======================= Grid point 136 (69/125) ======================= q-point: (-0.11 -0.11 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 328 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.655 ( 27.700 27.700 -14.909) 41.915 5.592 ( 26.875 26.875 -18.014) 42.060 6.135 ( 16.253 16.253 -6.698) 23.941 6.542 ( -11.024 -11.024 6.688) 16.965 7.019 ( 24.334 24.334 -23.637) 41.749 7.869 ( 11.173 11.173 7.789) 17.617 7.886 ( -8.140 -8.140 -2.433) 11.766 8.029 ( -5.418 -5.418 4.313) 8.793 8.201 ( 2.626 2.626 10.674) 11.302 8.790 ( -14.476 -14.476 1.896) 20.560 9.344 ( 3.050 3.050 -21.888) 22.309 9.980 ( -7.645 -7.645 -14.595) 18.163 11.083 ( 11.227 11.227 15.936) 22.496 12.186 ( -14.220 -14.220 9.442) 22.217 12.559 ( 0.568 0.568 -7.799) 7.840 13.105 ( -6.695 -6.695 3.762) 10.188 13.615 ( -4.371 -4.371 -6.587) 9.033 13.672 ( -1.367 -1.367 9.542) 9.735 15.029 ( 3.936 3.936 -1.516) 5.769 15.679 ( -10.246 -10.246 -4.837) 15.276 17.336 ( 8.227 8.227 -15.231) 19.167 17.897 ( 4.973 4.973 -1.273) 7.148 18.559 ( -5.553 -5.553 0.505) 7.870 18.577 ( 18.485 18.485 9.442) 27.794 19.263 ( -13.176 -13.176 -0.174) 18.635 19.795 ( -9.606 -9.606 17.821) 22.409 22.349 ( 5.946 5.946 -16.564) 18.577 23.047 ( -10.763 -10.763 -15.407) 21.658 25.108 ( 1.050 1.050 1.254) 1.943 25.461 ( -7.867 -7.867 12.396) 16.656 26.891 ( 6.215 6.215 5.152) 10.188 26.916 ( 8.400 8.400 32.246) 34.365 28.303 ( 3.938 3.938 6.126) 8.279 28.621 ( -3.003 -3.003 6.034) 7.378 29.823 ( 11.062 11.062 -5.587) 16.611 30.938 ( -18.114 -18.114 -30.940) 40.168 ======================= Grid point 137 (70/125) ======================= q-point: (-0.11 -0.11 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 187 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.632 ( -19.615 -19.615 -7.996) 28.870 5.632 ( 19.615 19.615 -7.996) 28.870 6.546 ( -0.662 -0.662 -5.809) 5.884 6.546 ( 0.662 0.662 -5.809) 5.884 7.540 ( -2.798 -2.798 11.296) 11.969 7.540 ( 2.798 2.798 11.296) 11.969 8.151 ( -14.767 -14.767 -5.871) 21.694 8.151 ( 14.767 14.767 -5.871) 21.694 8.220 ( -4.517 -4.517 -1.091) 6.480 8.220 ( 4.517 4.517 -1.091) 6.480 9.597 ( -8.948 -8.948 -19.915) 23.595 9.597 ( 8.948 8.948 -19.915) 23.595 11.608 ( -14.318 -14.318 11.155) 23.118 11.608 ( 14.318 14.318 11.155) 23.118 12.743 ( -8.322 -8.322 -2.093) 11.954 12.743 ( 8.322 8.322 -2.093) 11.954 13.611 ( -1.656 -1.656 2.868) 3.703 13.611 ( 1.656 1.656 2.868) 3.703 15.283 ( -8.668 -8.668 -7.477) 14.359 15.283 ( 8.668 8.668 -7.477) 14.359 17.726 ( -9.976 -9.976 -3.201) 14.466 17.726 ( 9.976 9.976 -3.201) 14.466 18.746 ( -11.360 -11.360 -3.094) 16.361 18.746 ( 11.360 11.360 -3.094) 16.361 19.279 ( -15.784 -15.784 14.048) 26.374 19.279 ( 15.784 15.784 14.048) 26.374 22.649 ( -8.853 -8.853 -15.442) 19.880 22.649 ( 8.853 8.853 -15.442) 19.880 25.212 ( -4.399 -4.399 7.933) 10.082 25.212 ( 4.399 4.399 7.933) 10.082 27.055 ( -0.302 -0.302 17.204) 17.209 27.055 ( 0.302 0.302 17.204) 17.209 28.470 ( -4.097 -4.097 6.519) 8.722 28.470 ( 4.097 4.097 6.519) 8.722 30.310 ( -11.966 -11.966 -18.111) 24.787 30.310 ( 11.966 11.966 -18.111) 24.787 ======================= Grid point 150 (71/125) ======================= q-point: ( 0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.388 ( 0.000 33.025 -0.000) 33.025 2.187 ( 0.000 53.212 -0.000) 53.212 3.774 ( 0.000 88.556 -0.000) 88.556 4.678 ( 0.000 28.110 -0.000) 28.110 7.125 ( 0.000 13.065 -0.000) 13.065 7.277 ( 0.000 19.595 -0.000) 19.595 7.440 ( -0.000 -8.980 0.000) 8.980 8.765 ( -0.000 -3.215 0.000) 3.215 9.123 ( -0.000 -12.898 0.000) 12.898 9.255 ( -0.000 -1.951 0.000) 1.951 9.390 ( 0.000 1.477 -0.000) 1.477 9.721 ( 0.000 7.198 -0.000) 7.198 11.234 ( -0.000 -18.381 0.000) 18.381 12.649 ( -0.000 -10.157 0.000) 10.157 13.011 ( -0.000 -1.122 0.000) 1.122 13.209 ( -0.000 -9.604 0.000) 9.604 14.335 ( 0.000 7.340 -0.000) 7.340 14.424 ( -0.000 -3.078 0.000) 3.078 14.914 ( -0.000 -18.826 0.000) 18.826 15.742 ( -0.000 -15.621 0.000) 15.621 16.741 ( 0.000 22.651 -0.000) 22.651 16.775 ( -0.000 -1.132 0.000) 1.132 17.691 ( 0.000 18.690 -0.000) 18.690 19.422 ( -0.000 -25.324 0.000) 25.324 20.220 ( -0.000 -0.757 0.000) 0.757 20.409 ( -0.000 -3.773 0.000) 3.773 21.651 ( 0.000 4.266 -0.000) 4.266 23.498 ( -0.000 -0.808 0.000) 0.808 24.681 ( -0.000 -1.555 0.000) 1.555 26.365 ( -0.000 -8.234 0.000) 8.234 26.572 ( 0.000 0.699 -0.000) 0.699 28.126 ( -0.000 -0.192 0.000) 0.192 28.509 ( -0.000 -18.576 0.000) 18.576 28.617 ( 0.000 19.817 -0.000) 19.817 29.037 ( -0.000 -1.158 0.000) 1.158 30.408 ( 0.000 5.251 -0.000) 5.251 ======================= Grid point 151 (72/125) ======================= q-point: ( 0.12 -0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.764 ( 63.119 22.120 0.000) 66.883 3.375 ( 15.164 46.721 -0.000) 49.120 5.405 ( 8.373 33.423 -0.000) 34.456 5.474 ( 4.515 74.430 -0.000) 74.567 7.146 ( -8.657 -11.272 0.000) 14.213 7.506 ( 7.482 16.046 -0.000) 17.705 7.762 ( 5.182 21.925 -0.000) 22.529 8.630 ( -7.662 -3.479 -0.000) 8.415 8.695 ( -0.678 -29.208 0.000) 29.216 9.187 ( -3.114 -2.341 -0.000) 3.896 9.298 ( -9.833 0.229 -0.000) 9.836 9.772 ( -7.687 3.641 -0.000) 8.506 11.031 ( 15.663 -16.270 0.000) 22.584 12.501 ( -3.605 0.071 -0.000) 3.606 12.779 ( -4.853 -16.596 0.000) 17.291 13.138 ( 1.878 2.517 -0.000) 3.140 14.039 ( -19.520 -10.166 -0.000) 22.009 14.489 ( 2.236 4.916 -0.000) 5.401 14.716 ( 9.943 -18.713 0.000) 21.190 15.270 ( -10.909 -14.890 0.000) 18.458 16.712 ( 1.547 5.737 -0.000) 5.942 17.451 ( 18.061 16.899 0.000) 24.734 18.219 ( 7.288 25.038 -0.000) 26.077 18.855 ( -2.456 -28.370 0.000) 28.477 19.929 ( -17.398 -5.132 -0.000) 18.140 20.390 ( 4.056 -8.348 0.000) 9.281 21.782 ( 1.963 7.087 -0.000) 7.354 23.245 ( -17.944 -2.437 -0.000) 18.108 24.787 ( 10.753 -0.920 0.000) 10.792 26.099 ( -7.389 -9.922 0.000) 12.371 26.652 ( 5.244 2.202 0.000) 5.687 28.137 ( 2.421 -22.169 0.000) 22.301 28.191 ( 8.040 -0.945 0.000) 8.095 29.066 ( 7.217 -6.418 0.000) 9.658 29.092 ( 1.345 24.634 -0.000) 24.670 30.355 ( -15.335 7.951 -0.000) 17.274 ======================= Grid point 152 (73/125) ======================= q-point: ( 0.12 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.461 ( 64.990 15.376 0.000) 66.784 4.562 ( 18.226 37.138 -0.000) 41.369 6.208 ( 6.244 27.304 -0.000) 28.009 6.481 ( -11.696 -2.169 -0.000) 11.896 6.988 ( -1.287 37.554 -0.000) 37.576 7.748 ( -0.111 -30.989 0.000) 30.990 8.079 ( 9.932 6.193 0.000) 11.705 8.334 ( -14.656 -0.565 -0.000) 14.667 8.442 ( 8.327 17.228 -0.000) 19.135 9.005 ( -11.696 -1.712 -0.000) 11.821 9.052 ( -11.173 -3.157 -0.000) 11.611 9.524 ( -12.206 -7.990 -0.000) 14.588 11.222 ( 20.511 -1.993 0.000) 20.607 12.267 ( -7.424 -20.697 0.000) 21.988 12.531 ( -3.487 10.264 -0.000) 10.840 13.369 ( 11.076 7.752 0.000) 13.520 13.389 ( -20.173 -12.859 -0.000) 23.923 14.397 ( -2.461 -21.451 0.000) 21.592 14.606 ( 2.257 2.486 -0.000) 3.358 14.865 ( -6.935 -6.155 -0.000) 9.272 17.024 ( 17.352 5.491 0.000) 18.200 18.139 ( 14.380 19.461 -0.000) 24.197 18.215 ( -3.951 -28.858 0.000) 29.127 18.923 ( 12.413 24.402 -0.000) 27.378 19.409 ( -20.302 -8.578 -0.000) 22.040 20.155 ( -7.224 -12.337 0.000) 14.297 22.018 ( 3.860 10.800 -0.000) 11.469 22.798 ( -18.571 -4.357 -0.000) 19.075 25.023 ( 11.715 1.953 0.000) 11.877 25.716 ( -8.680 -11.331 0.000) 14.274 26.878 ( 11.215 4.100 0.000) 11.941 27.707 ( -1.307 -21.634 0.000) 21.673 28.408 ( 14.780 -0.578 0.000) 14.791 28.988 ( 5.364 -14.638 0.000) 15.590 29.589 ( -1.967 24.470 -0.000) 24.549 30.185 ( -19.792 10.496 -0.000) 22.403 ======================= Grid point 153 (74/125) ======================= q-point: ( 0.12 -0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.434 ( -6.107 -6.779 0.000) 9.124 5.434 ( 6.779 6.107 0.000) 9.124 6.242 ( 0.082 -20.557 0.000) 20.557 6.242 ( 20.557 -0.082 0.000) 20.557 7.347 ( -2.079 -1.117 0.000) 2.360 7.347 ( 1.117 2.079 0.000) 2.360 8.311 ( -13.164 7.166 -0.000) 14.988 8.311 ( -7.166 13.164 -0.000) 14.988 8.797 ( -5.745 4.303 0.000) 7.178 8.797 ( -4.303 5.745 0.000) 7.178 9.022 ( -15.826 -10.019 0.000) 18.731 9.022 ( 10.019 15.826 0.000) 18.731 11.699 ( -5.765 -21.472 0.000) 22.233 11.699 ( 21.472 5.765 0.000) 22.233 12.817 ( -16.529 -5.382 -0.000) 17.383 12.817 ( 5.382 16.529 -0.000) 17.383 13.853 ( -9.471 -18.410 0.000) 20.703 13.853 ( 18.410 9.471 0.000) 20.703 14.699 ( -2.058 -2.308 0.000) 3.092 14.699 ( 2.308 2.058 0.000) 3.092 17.572 ( -3.330 -24.196 0.000) 24.424 17.572 ( 24.196 3.330 0.000) 24.424 18.797 ( -19.091 -9.497 -0.000) 21.323 18.797 ( 9.497 19.091 -0.000) 21.323 19.628 ( -17.674 -13.975 -0.000) 22.531 19.628 ( 13.975 17.674 -0.000) 22.531 22.365 ( -14.044 -3.895 -0.000) 14.574 22.365 ( 3.895 14.044 -0.000) 14.574 25.335 ( -5.822 -11.774 0.000) 13.135 25.335 ( 11.774 5.822 0.000) 13.135 27.253 ( -0.544 -13.969 0.000) 13.980 27.253 ( 13.969 0.544 0.000) 13.980 28.722 ( 5.047 -14.109 0.000) 14.984 28.722 ( 14.109 -5.047 0.000) 14.984 29.959 ( -16.290 13.119 0.000) 20.916 29.959 ( -13.119 16.290 0.000) 20.916 ======================= Grid point 159 (75/125) ======================= q-point: ( 0.24 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.261 ( 0.000 25.902 22.734) 34.464 3.539 ( 0.000 45.110 28.197) 53.198 5.392 ( 0.000 33.763 7.041) 34.489 5.707 ( 0.000 70.865 27.089) 75.866 7.222 ( -0.000 -6.848 -2.182) 7.187 7.397 ( 0.000 15.226 -3.021) 15.523 7.792 ( 0.000 14.389 7.445) 16.201 8.472 ( -0.000 -3.904 -29.584) 29.840 8.699 ( -0.000 -22.715 0.191) 22.715 8.888 ( -0.000 -0.941 -2.285) 2.471 9.799 ( 0.000 1.773 9.946) 10.103 9.955 ( 0.000 8.733 11.375) 14.341 10.562 ( -0.000 -17.295 -22.754) 28.581 12.576 ( 0.000 -0.519 3.662) 3.699 12.783 ( -0.000 -17.359 -4.431) 17.915 13.182 ( 0.000 1.894 5.552) 5.866 13.848 ( -0.000 -7.054 -22.938) 23.998 14.362 ( -0.000 -5.115 1.566) 5.350 14.919 ( -0.000 -6.650 3.373) 7.457 15.677 ( -0.000 -25.823 23.162) 34.688 16.852 ( 0.000 -0.914 9.692) 9.735 17.133 ( 0.000 23.271 -3.276) 23.500 18.094 ( 0.000 24.749 -4.670) 25.185 18.899 ( -0.000 -26.685 1.219) 26.713 20.102 ( -0.000 -0.905 -9.776) 9.818 20.148 ( -0.000 -11.440 -9.147) 14.647 21.874 ( 0.000 6.135 10.749) 12.376 23.628 ( 0.000 -2.608 14.166) 14.404 24.720 ( 0.000 -2.046 7.208) 7.493 26.093 ( -0.000 -11.046 -8.719) 14.072 26.551 ( -0.000 1.729 -4.302) 4.636 27.359 ( -0.000 11.535 -48.210) 49.571 28.170 ( -0.000 -0.860 -2.721) 2.854 28.809 ( -0.000 -1.265 -7.732) 7.835 29.205 ( 0.000 2.796 2.542) 3.779 31.139 ( 0.000 -5.705 45.962) 46.314 ======================= Grid point 160 (76/125) ======================= q-point: ( 0.24 -0.13 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.309 ( 49.108 20.550 11.676) 54.500 4.528 ( 11.849 39.186 22.845) 46.882 6.141 ( 3.575 34.278 3.476) 34.638 6.802 ( -8.589 4.448 11.117) 14.735 7.080 ( -0.967 33.875 5.127) 34.275 7.749 ( 2.264 0.959 -3.075) 3.937 7.843 ( 2.679 -16.128 -4.456) 16.945 8.328 ( -3.235 0.295 -0.098) 3.250 8.439 ( 3.179 5.758 -17.633) 18.819 8.880 ( -0.126 0.026 0.260) 0.290 9.449 ( -23.912 -4.539 -1.754) 24.402 9.978 ( -6.940 -1.313 16.674) 18.108 10.661 ( 25.704 -4.417 -9.386) 27.718 12.337 ( -4.424 -21.774 -4.482) 22.666 12.647 ( -3.068 9.926 3.041) 10.825 13.248 ( 2.104 3.518 3.835) 5.614 13.613 ( -5.782 -12.142 -12.316) 18.236 14.127 ( -8.583 -4.977 -5.281) 11.239 14.866 ( 3.167 -4.225 3.820) 6.517 15.175 ( -1.956 -19.529 19.056) 27.355 16.872 ( 4.895 2.162 8.992) 10.464 17.767 ( 15.581 19.070 -3.761) 24.911 18.262 ( -1.794 -24.872 -0.618) 24.944 18.718 ( 4.318 22.588 -3.423) 23.251 19.703 ( -13.404 -11.540 -6.003) 18.678 20.112 ( 0.250 -6.651 -10.272) 12.239 22.058 ( 2.083 10.231 9.501) 14.116 23.334 ( -18.845 -3.573 13.320) 23.352 24.821 ( 11.201 -1.363 5.071) 12.371 25.786 ( -5.838 -12.633 -8.391) 16.251 26.652 ( 5.595 2.181 -5.036) 7.837 27.479 ( 4.243 -4.618 -19.164) 20.164 28.173 ( 7.525 -5.061 -0.557) 9.085 28.771 ( 1.969 -5.368 -11.084) 12.472 29.377 ( 0.407 11.751 -11.238) 16.265 31.027 ( -12.156 7.387 36.206) 38.900 ======================= Grid point 161 (77/125) ======================= q-point: ( 0.24 -0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.754 ( 53.123 15.615 3.171) 55.461 5.469 ( 14.945 23.871 20.614) 34.902 6.131 ( -13.207 -31.759 -3.377) 34.561 6.589 ( -11.482 -4.658 10.678) 16.357 7.265 ( 7.233 1.499 3.212) 8.055 7.618 ( -13.866 9.584 1.460) 16.919 8.191 ( 6.023 17.149 -14.091) 22.998 8.329 ( 0.526 5.826 -3.140) 6.639 8.641 ( -6.963 -0.565 -21.314) 22.430 8.856 ( -13.577 2.431 -1.105) 13.837 9.110 ( 3.045 11.973 10.771) 16.391 9.679 ( -13.567 -6.224 20.877) 25.664 11.170 ( 24.471 3.137 -5.733) 25.329 11.775 ( -5.777 -23.047 -3.505) 24.018 12.819 ( -3.442 13.705 2.817) 14.408 13.151 ( -13.435 -4.856 -0.087) 14.286 13.513 ( 9.366 5.360 -0.898) 10.828 13.849 ( -6.903 -8.867 -9.228) 14.541 14.837 ( 1.442 -3.980 5.756) 7.145 14.882 ( 2.491 -8.597 15.861) 18.212 17.144 ( 16.041 2.571 4.759) 16.928 17.695 ( -1.909 -24.367 4.133) 24.789 18.449 ( 15.362 16.976 -5.421) 23.528 19.092 ( -9.659 -10.623 -7.429) 16.166 19.370 ( 2.742 17.277 -3.684) 17.877 19.848 ( -11.564 -8.069 -8.412) 16.419 22.356 ( 3.083 13.257 7.859) 15.717 22.871 ( -19.160 -1.971 13.991) 23.806 25.065 ( 12.668 1.678 -0.378) 12.785 25.405 ( -5.592 -12.853 -4.914) 14.854 26.820 ( 7.889 -0.909 -10.214) 12.938 27.385 ( 4.006 -9.949 4.834) 11.764 28.278 ( 10.697 -4.592 -8.284) 14.287 28.665 ( 5.134 -10.904 -4.737) 12.950 29.585 ( -5.807 12.255 -23.024) 26.721 30.964 ( -16.186 14.640 33.326) 39.836 ======================= Grid point 167 (78/125) ======================= q-point: ( 0.36 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 329 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.226 ( 0.000 18.094 27.679) 33.069 4.959 ( 0.000 36.660 29.352) 46.962 6.211 ( 0.000 32.186 6.733) 32.883 6.985 ( -0.000 -10.483 -4.386) 11.363 7.459 ( 0.000 30.081 30.512) 42.847 7.497 ( -0.000 7.679 -16.323) 18.039 7.710 ( -0.000 -2.703 -30.678) 30.797 7.833 ( -0.000 -5.685 -1.100) 5.790 8.639 ( 0.000 -3.480 18.452) 18.777 8.975 ( 0.000 2.632 6.560) 7.068 9.764 ( -0.000 -13.437 -22.467) 26.179 9.912 ( 0.000 2.014 -0.476) 2.069 10.382 ( 0.000 8.688 10.575) 13.686 12.273 ( -0.000 -20.511 -6.073) 21.391 12.738 ( 0.000 8.101 3.537) 8.840 13.414 ( 0.000 3.433 10.974) 11.499 13.417 ( -0.000 -5.649 -6.083) 8.301 14.278 ( -0.000 -6.796 2.158) 7.130 14.737 ( -0.000 -3.560 -9.199) 9.864 15.417 ( -0.000 -23.712 1.619) 23.767 17.120 ( 0.000 -0.357 17.535) 17.539 17.575 ( 0.000 17.849 3.103) 18.116 18.268 ( -0.000 -7.708 -0.301) 7.714 18.623 ( 0.000 6.182 -1.381) 6.334 19.674 ( -0.000 -14.648 -10.180) 17.838 19.808 ( -0.000 -0.780 -17.017) 17.035 22.301 ( 0.000 8.957 15.827) 18.186 23.866 ( 0.000 -4.649 14.654) 15.373 24.874 ( 0.000 -2.216 11.815) 12.021 25.629 ( -0.000 -11.811 -10.943) 16.101 26.472 ( -0.000 2.778 -7.855) 8.331 26.890 ( -0.000 14.687 -29.483) 32.938 28.063 ( -0.000 -4.184 -2.649) 4.952 28.584 ( -0.000 -4.657 -6.236) 7.783 29.197 ( -0.000 0.036 -5.340) 5.341 31.860 ( 0.000 1.097 31.008) 31.028 ======================= Grid point 168 (79/125) ======================= q-point: ( 0.36 -0.14 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.993 ( 39.641 14.883 19.432) 46.589 5.713 ( 6.377 29.776 23.370) 38.385 6.401 ( -10.081 -34.949 5.665) 36.812 6.849 ( -2.454 21.795 0.964) 21.954 7.196 ( -2.845 -15.200 -8.245) 17.525 7.591 ( 1.849 -0.061 -24.130) 24.201 7.790 ( 3.997 9.459 -16.326) 19.287 8.305 ( 7.567 10.569 19.197) 23.184 8.571 ( -13.402 3.976 -0.620) 13.993 9.132 ( -3.891 9.860 4.724) 11.605 9.246 ( -8.445 0.562 -0.401) 8.473 10.097 ( 4.394 -8.230 2.833) 9.750 10.644 ( 13.427 6.436 0.386) 14.895 11.820 ( -4.458 -18.994 -1.416) 19.561 12.961 ( -1.696 14.168 1.842) 14.388 13.323 ( -4.011 0.693 2.225) 4.639 13.454 ( -0.283 1.462 4.850) 5.073 13.982 ( -12.608 -6.089 0.971) 14.035 14.736 ( 6.934 -4.258 -5.544) 9.846 15.043 ( 4.667 -18.186 4.661) 19.345 17.170 ( 5.732 0.821 17.182) 18.132 17.818 ( -0.845 -16.924 1.713) 17.032 18.100 ( 11.575 10.600 5.034) 16.483 18.937 ( 0.404 9.643 -10.610) 14.343 19.333 ( -4.968 -6.470 -7.994) 11.421 19.749 ( -4.618 -2.668 -16.590) 17.427 22.540 ( 1.791 12.452 14.309) 19.053 23.587 ( -17.058 -1.988 16.673) 23.936 24.911 ( 6.292 -1.685 6.164) 8.968 25.362 ( -3.052 -10.301 -6.964) 12.803 26.533 ( 0.546 2.317 -10.661) 10.924 27.168 ( 10.523 0.609 -12.694) 16.500 27.993 ( 5.751 -8.215 -3.380) 10.583 28.476 ( 0.877 -6.159 -4.295) 7.559 29.263 ( 0.516 4.164 -14.528) 15.122 31.873 ( -10.892 11.319 28.181) 32.263 ======================= Grid point 169 (80/125) ======================= q-point: ( 0.36 -0.14 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.096 ( 17.723 -17.723 13.798) 28.612 5.368 ( 22.328 -22.328 8.391) 32.672 6.232 ( -4.547 4.547 25.714) 26.506 6.674 ( -7.642 7.642 -6.218) 12.469 7.357 ( -5.304 5.304 -15.385) 17.116 7.577 ( -1.100 1.100 -13.518) 13.607 8.146 ( -5.665 5.665 -11.104) 13.692 8.168 ( -6.485 6.485 -22.451) 24.252 8.450 ( 7.254 -7.254 19.831) 22.327 9.034 ( -12.126 12.126 4.128) 17.638 9.543 ( -4.798 4.798 7.671) 10.241 9.912 ( 2.402 -2.402 8.480) 9.136 10.956 ( 12.333 -12.333 -10.960) 20.599 11.486 ( 1.800 -1.800 7.289) 7.721 13.091 ( -8.326 8.326 4.066) 12.457 13.331 ( -8.741 8.741 8.392) 14.942 13.495 ( -0.109 0.109 -6.468) 6.470 13.706 ( -1.771 1.771 2.629) 3.631 14.818 ( 7.609 -7.609 -2.283) 11.001 14.860 ( 9.203 -9.203 5.352) 14.072 17.351 ( 4.930 -4.930 16.749) 18.143 17.483 ( 7.932 -7.932 8.283) 13.944 18.571 ( 0.719 -0.719 -4.941) 5.044 18.712 ( 4.905 -4.905 -4.225) 8.121 19.494 ( -5.983 5.983 -13.646) 16.057 19.522 ( -3.939 3.939 -14.671) 15.693 22.750 ( -4.470 4.470 11.929) 13.500 23.318 ( -11.368 11.368 19.850) 25.544 24.997 ( 4.201 -4.201 -3.420) 6.856 25.183 ( 2.606 -2.606 0.709) 3.753 26.565 ( -0.064 0.064 -12.442) 12.443 27.286 ( 9.750 -9.750 -1.437) 13.863 27.968 ( 8.236 -8.236 -6.937) 13.556 28.416 ( 4.020 -4.020 -3.176) 6.512 29.319 ( -3.124 3.124 -18.320) 18.845 31.878 ( -14.736 14.736 27.062) 34.156 ======================= Grid point 176 (81/125) ======================= q-point: ( 0.48 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.039 ( 0.000 10.732 22.297) 24.745 6.068 ( 0.000 22.606 14.235) 26.714 6.676 ( -0.000 -19.306 5.470) 20.066 6.772 ( -0.000 9.298 -20.399) 22.418 6.927 ( -0.000 5.898 -10.609) 12.139 7.114 ( -0.000 -27.852 -5.913) 28.473 7.400 ( -0.000 6.968 -17.792) 19.108 8.622 ( 0.000 11.608 11.700) 16.482 8.912 ( 0.000 -7.819 15.723) 17.560 9.192 ( 0.000 6.373 4.258) 7.665 9.337 ( 0.000 6.169 -5.364) 8.175 9.884 ( -0.000 -0.351 -3.231) 3.250 10.598 ( -0.000 -2.284 -0.593) 2.359 11.906 ( -0.000 -8.434 5.035) 9.823 12.953 ( 0.000 8.916 -2.193) 9.181 13.384 ( 0.000 5.648 2.579) 6.209 13.682 ( 0.000 1.438 7.692) 7.825 14.219 ( -0.000 -4.709 5.524) 7.259 14.464 ( -0.000 -4.310 -9.079) 10.051 14.952 ( -0.000 -16.174 -3.601) 16.570 17.514 ( 0.000 -0.177 20.879) 20.879 17.728 ( -0.000 -1.049 -3.627) 3.776 18.302 ( 0.000 -1.455 15.342) 15.411 18.756 ( 0.000 9.442 -4.551) 10.481 19.196 ( -0.000 -12.736 -9.532) 15.908 19.413 ( -0.000 -0.444 -19.982) 19.987 22.812 ( 0.000 10.562 12.748) 16.555 24.024 ( 0.000 -0.976 8.392) 8.448 25.091 ( 0.000 -1.778 13.068) 13.188 25.298 ( -0.000 -7.692 -1.234) 7.791 26.346 ( -0.000 2.904 -10.159) 10.566 26.596 ( -0.000 8.884 -24.616) 26.170 27.911 ( -0.000 -8.349 0.556) 8.367 28.442 ( -0.000 -2.177 -0.727) 2.295 29.013 ( -0.000 -4.886 -7.356) 8.831 32.470 ( 0.000 10.016 18.797) 21.299 ======================= Grid point 177 (82/125) ======================= q-point: (-0.52 -0.15 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.614 ( 36.089 8.167 16.585) 40.548 5.672 ( -5.104 -50.017 11.505) 51.576 6.449 ( -7.362 10.110 -15.942) 20.262 6.817 ( -2.172 5.899 3.048) 6.987 7.006 ( 4.399 -0.021 -16.057) 16.649 7.077 ( 2.088 -0.992 -15.179) 15.354 7.731 ( 1.445 21.944 -16.554) 27.526 8.440 ( -17.590 -6.297 -0.438) 18.689 8.752 ( 6.817 -10.136 19.342) 22.876 9.361 ( -10.148 10.510 3.779) 15.091 9.547 ( 11.044 11.312 1.811) 15.912 9.902 ( 1.529 -8.776 -3.381) 9.529 10.517 ( 8.428 -11.203 -7.874) 16.079 11.790 ( -4.194 1.250 15.330) 15.943 13.190 ( 2.340 12.434 -4.406) 13.397 13.507 ( -9.901 -1.178 -0.489) 9.983 13.591 ( -3.419 11.449 6.011) 13.375 13.951 ( -12.625 -2.561 4.883) 13.776 14.530 ( 11.372 -6.212 -3.813) 13.507 14.757 ( 9.313 -14.246 3.499) 17.376 17.530 ( 2.636 -1.078 12.906) 13.216 17.685 ( 3.641 -6.757 13.218) 15.285 18.385 ( 8.703 1.622 8.516) 12.284 18.723 ( -2.957 -10.850 -1.212) 11.311 19.154 ( 0.372 9.272 -16.948) 19.322 19.343 ( -6.104 -0.842 -19.405) 20.360 23.012 ( 0.058 7.087 9.187) 11.603 23.952 ( -11.976 8.083 14.399) 20.398 24.995 ( -3.801 -1.142 6.611) 7.711 25.200 ( 0.496 -2.282 2.911) 3.732 26.321 ( -4.020 2.637 -15.196) 15.939 26.869 ( 15.090 -4.402 -13.400) 20.655 27.758 ( 5.691 -11.214 0.979) 12.614 28.390 ( 0.717 -2.725 3.480) 4.478 28.985 ( 1.343 -0.940 -15.282) 15.370 32.606 ( -10.186 13.700 19.350) 25.804 ======================= Grid point 184 (83/125) ======================= q-point: (-0.40 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 329 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.404 ( -0.000 2.120 -3.709) 4.273 5.638 ( -0.000 -39.820 -22.344) 45.661 6.267 ( -0.000 -0.708 -17.996) 18.010 6.548 ( -0.000 -10.663 11.776) 15.886 6.761 ( -0.000 -8.310 -10.560) 13.438 7.141 ( 0.000 20.092 0.821) 20.108 7.443 ( 0.000 19.254 -11.651) 22.505 8.662 ( -0.000 -12.167 1.824) 12.303 8.829 ( -0.000 -16.078 -2.593) 16.286 9.339 ( 0.000 5.073 -2.309) 5.574 9.613 ( 0.000 13.476 3.714) 13.979 9.802 ( -0.000 -1.474 -2.213) 2.659 10.297 ( -0.000 -13.823 -5.749) 14.971 12.168 ( 0.000 6.714 16.662) 17.963 13.041 ( 0.000 11.389 -5.055) 12.460 13.629 ( 0.000 10.713 2.442) 10.988 13.705 ( -0.000 -3.471 -1.853) 3.934 14.216 ( -0.000 -6.508 -3.600) 7.437 14.355 ( 0.000 1.114 9.142) 9.209 14.769 ( -0.000 -10.364 11.146) 15.220 17.648 ( -0.000 -0.588 -1.280) 1.409 17.884 ( 0.000 -0.334 13.065) 13.069 18.486 ( -0.000 -1.424 -3.520) 3.797 18.774 ( -0.000 -9.998 4.849) 11.112 18.936 ( 0.000 3.215 3.870) 5.032 19.053 ( -0.000 0.027 -12.118) 12.118 23.083 ( 0.000 4.306 -2.685) 5.075 24.269 ( 0.000 10.524 6.148) 12.188 25.272 ( 0.000 -1.594 7.168) 7.343 25.308 ( 0.000 -0.634 9.924) 9.944 26.190 ( -0.000 1.737 -9.212) 9.375 26.259 ( -0.000 3.018 -19.092) 19.329 27.788 ( -0.000 -11.443 7.680) 13.781 28.414 ( -0.000 1.516 -4.057) 4.331 28.764 ( -0.000 -9.227 -0.709) 9.255 33.018 ( 0.000 15.320 10.190) 18.399 ======================= Grid point 185 (84/125) ======================= q-point: (-0.40 -0.15 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.767 ( 14.985 -14.985 -12.347) 24.527 4.854 ( 19.186 -19.186 -9.926) 28.891 6.212 ( -4.845 4.845 -13.593) 15.222 6.558 ( 3.886 -3.886 -1.471) 5.690 6.621 ( 5.530 -5.530 -13.001) 15.172 7.383 ( -14.785 14.785 0.176) 20.909 7.712 ( -10.173 10.173 -19.734) 24.422 8.455 ( 7.150 -7.150 14.704) 17.845 8.622 ( 10.421 -10.421 -14.387) 20.595 9.482 ( 5.759 -5.759 -5.447) 9.798 9.677 ( -9.893 9.893 1.907) 14.120 9.786 ( -0.340 0.340 0.225) 0.530 10.164 ( 9.311 -9.311 -3.091) 13.525 12.239 ( -4.753 4.753 18.991) 20.146 13.351 ( -6.964 6.964 -4.090) 10.664 13.412 ( -6.011 6.011 -3.481) 9.186 13.892 ( -6.161 6.161 2.732) 9.131 13.986 ( 0.489 -0.489 0.724) 1.001 14.417 ( 3.683 -3.683 5.137) 7.315 14.689 ( 11.957 -11.957 13.894) 21.885 17.635 ( -2.655 2.655 0.762) 3.831 17.955 ( 3.866 -3.866 12.827) 13.943 18.343 ( 11.392 -11.392 1.004) 16.141 18.728 ( -1.766 1.766 6.346) 6.820 18.998 ( -2.440 2.440 -8.167) 8.866 19.021 ( -1.715 1.715 -7.751) 8.122 23.128 ( -0.679 0.679 -4.171) 4.280 24.399 ( -10.896 10.896 5.991) 16.533 25.226 ( -3.557 3.557 12.928) 13.872 25.293 ( -0.949 0.949 5.980) 6.128 26.064 ( -5.605 5.605 -15.756) 17.638 26.474 ( 9.878 -9.878 -11.133) 17.863 27.644 ( 9.166 -9.166 8.989) 15.775 28.426 ( -0.137 0.137 -0.699) 0.725 28.679 ( 3.941 -3.941 -6.426) 8.506 33.176 ( -10.775 10.775 12.019) 19.408 ======================= Grid point 189 (85/125) ======================= q-point: ( 0.60 -0.15 -0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 328 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.471 ( -11.907 11.907 21.588) 27.378 6.242 ( 8.421 -8.421 -6.711) 13.670 6.441 ( -17.131 17.131 22.844) 33.299 6.448 ( -13.921 13.921 5.662) 20.486 6.890 ( -2.489 2.489 -9.052) 9.712 7.310 ( -5.384 5.384 -8.134) 11.142 7.342 ( -5.519 5.519 -21.573) 22.941 8.192 ( 23.214 -23.214 5.025) 33.212 8.820 ( -1.029 1.029 -2.912) 3.255 9.114 ( -4.792 4.792 23.594) 24.548 10.079 ( -7.755 7.755 11.034) 15.558 10.274 ( -1.803 1.803 -9.051) 9.403 10.666 ( -11.104 11.104 6.075) 16.838 11.773 ( 13.432 -13.432 -9.932) 21.436 12.869 ( 3.521 -3.521 5.963) 7.769 13.001 ( 5.825 -5.825 -2.367) 8.571 13.532 ( -0.805 0.805 -1.089) 1.575 13.722 ( 3.732 -3.732 -1.108) 5.393 14.951 ( -6.759 6.759 -0.549) 9.575 15.385 ( 2.905 -2.905 -8.468) 9.411 18.133 ( -12.096 12.096 -10.674) 20.164 18.212 ( 0.290 -0.290 21.578) 21.582 18.309 ( 0.732 -0.732 15.104) 15.139 18.537 ( -4.655 4.655 -0.016) 6.583 18.972 ( 6.863 -6.863 -20.605) 22.777 19.133 ( 5.987 -5.987 -7.275) 11.163 22.960 ( -2.740 2.740 9.541) 10.298 23.517 ( 10.384 -10.384 4.115) 15.252 24.965 ( 4.379 -4.379 -8.381) 10.421 25.031 ( 4.494 -4.494 -0.925) 6.422 26.130 ( -9.705 9.705 -5.400) 14.749 26.674 ( 1.892 -1.892 -0.463) 2.716 28.356 ( -2.289 2.289 5.108) 6.047 28.404 ( -2.439 2.439 -5.490) 6.484 29.854 ( -20.347 20.347 -3.458) 28.982 31.700 ( 23.698 -23.698 7.177) 34.275 ======================= Grid point 192 (86/125) ======================= q-point: (-0.28 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.962 ( -0.000 -2.884 -34.274) 34.396 4.283 ( -0.000 -31.705 -36.024) 47.989 5.781 ( -0.000 -4.579 -27.735) 28.110 6.703 ( 0.000 -2.864 15.584) 15.845 6.723 ( 0.000 -2.790 17.869) 18.085 7.358 ( 0.000 13.184 -14.489) 19.590 7.451 ( -0.000 7.968 -13.313) 15.515 7.818 ( -0.000 -17.581 -45.809) 49.067 8.644 ( -0.000 -12.287 6.975) 14.128 9.283 ( -0.000 0.013 -6.823) 6.823 9.740 ( -0.000 -0.336 -3.222) 3.240 9.922 ( 0.000 5.670 6.473) 8.605 10.044 ( -0.000 -6.402 2.383) 6.831 12.660 ( 0.000 6.072 16.857) 17.917 13.279 ( 0.000 17.856 -2.855) 18.082 13.551 ( -0.000 -2.705 -6.180) 6.746 13.928 ( 0.000 5.649 11.050) 12.410 14.141 ( 0.000 0.608 7.310) 7.336 14.534 ( 0.000 1.578 4.720) 4.977 14.827 ( -0.000 -16.851 17.229) 24.100 17.627 ( 0.000 5.089 -5.720) 7.656 17.882 ( -0.000 -0.197 -12.419) 12.420 18.083 ( -0.000 -10.667 -15.700) 18.981 18.933 ( 0.000 4.584 12.389) 13.210 19.070 ( 0.000 0.176 13.389) 13.391 19.173 ( 0.000 -5.718 18.221) 19.097 22.932 ( -0.000 0.482 -14.700) 14.708 24.520 ( 0.000 10.012 -5.164) 11.265 25.405 ( -0.000 0.544 -1.925) 2.001 25.417 ( 0.000 -0.473 2.293) 2.341 26.055 ( 0.000 4.156 -3.909) 5.706 26.101 ( 0.000 0.117 0.317) 0.338 27.798 ( 0.000 -10.324 15.983) 19.027 28.272 ( -0.000 0.512 -9.935) 9.948 28.705 ( -0.000 -6.227 9.165) 11.080 33.471 ( 0.000 14.131 4.750) 14.907 ======================= Grid point 196 (87/125) ======================= q-point: (-0.28 -0.16 0.66) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.702 ( 10.849 7.176 -9.962) 16.384 6.055 ( -6.201 -5.362 3.711) 8.999 6.571 ( 2.966 27.563 -9.385) 29.268 6.784 ( 10.664 4.770 -8.800) 14.625 6.899 ( -1.518 5.104 11.472) 12.647 7.240 ( -5.534 9.225 14.837) 18.327 7.578 ( -13.442 -6.843 2.664) 15.317 7.853 ( 10.749 -23.798 3.829) 26.392 8.777 ( -6.602 7.636 -9.359) 13.766 9.225 ( 7.852 -4.367 -9.511) 13.084 10.122 ( -3.176 10.591 -13.043) 17.099 10.276 ( -0.871 2.608 1.109) 2.965 10.895 ( 7.852 13.050 3.471) 15.620 11.545 ( -6.650 -15.956 4.011) 17.745 12.842 ( 1.823 -2.802 -2.832) 4.381 12.935 ( -0.909 -9.430 0.873) 9.514 13.538 ( -0.351 4.104 0.288) 4.129 13.686 ( -0.503 -4.653 -0.042) 4.680 15.041 ( 1.213 8.912 1.833) 9.179 15.312 ( -3.186 -3.318 3.795) 5.963 18.081 ( -8.751 7.696 -14.002) 18.217 18.325 ( 5.329 3.641 -5.700) 8.611 18.414 ( 10.355 4.349 -0.404) 11.238 18.671 ( 6.574 4.603 -0.232) 8.029 18.810 ( -8.909 -8.394 19.254) 22.815 19.008 ( -5.920 -8.009 0.446) 9.970 23.015 ( 2.506 5.490 -6.011) 8.518 23.397 ( -1.214 -14.667 -5.390) 15.673 24.892 ( -2.420 -1.496 3.871) 4.804 24.999 ( 0.739 -6.255 3.148) 7.042 26.246 ( -0.039 11.902 6.055) 13.354 26.666 ( 3.146 -6.356 5.720) 9.111 28.364 ( -1.461 4.671 -3.415) 5.968 28.437 ( 0.855 0.871 2.413) 2.704 30.074 ( -3.214 31.562 -1.868) 31.780 31.432 ( 1.720 -33.249 -4.826) 33.641 ======================= Grid point 200 (88/125) ======================= q-point: (-0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.091 ( -0.000 -0.000 -46.027) 46.027 3.091 ( -0.000 -0.000 -46.027) 46.027 5.130 ( -0.000 -0.000 -28.852) 28.852 6.145 ( -0.000 -0.000 -83.672) 83.672 6.990 ( 0.000 0.000 2.347) 2.347 6.990 ( 0.000 0.000 2.347) 2.347 7.467 ( 0.000 0.000 15.835) 15.835 7.467 ( 0.000 0.000 15.835) 15.835 8.492 ( -0.000 -0.000 -10.994) 10.994 9.133 ( -0.000 -0.000 -7.367) 7.367 9.660 ( -0.000 -0.000 -3.237) 3.237 10.062 ( 0.000 0.000 2.740) 2.740 10.062 ( 0.000 0.000 2.740) 2.740 13.034 ( 0.000 0.000 13.391) 13.391 13.368 ( -0.000 -0.000 -8.952) 8.952 13.368 ( -0.000 -0.000 -8.952) 8.952 14.321 ( 0.000 0.000 28.246) 28.246 14.593 ( -0.000 -0.000 -0.215) 0.215 14.593 ( -0.000 -0.000 -0.215) 0.215 14.848 ( 0.000 0.000 30.572) 30.572 17.525 ( -0.000 -0.000 -19.717) 19.717 17.525 ( -0.000 -0.000 -19.717) 19.717 17.653 ( -0.000 -0.000 -5.098) 5.098 19.339 ( 0.000 0.000 16.407) 16.407 19.449 ( 0.000 0.000 20.888) 20.888 19.449 ( 0.000 0.000 20.888) 20.888 22.581 ( -0.000 -0.000 -19.190) 19.190 24.420 ( -0.000 -0.000 -14.879) 14.879 25.252 ( -0.000 -0.000 -11.999) 11.999 25.252 ( -0.000 -0.000 -11.999) 11.999 26.208 ( 0.000 0.000 8.568) 8.568 26.208 ( 0.000 0.000 8.568) 8.568 28.066 ( 0.000 0.000 20.539) 20.539 28.121 ( -0.000 -0.000 -4.864) 4.864 28.832 ( 0.000 0.000 9.078) 9.078 33.712 ( 0.000 0.000 1.869) 1.869 ======================= Grid point 203 (89/125) ======================= q-point: (-0.17 -0.17 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.025 ( 21.369 21.369 -21.149) 36.885 5.992 ( 21.852 21.852 -21.196) 37.474 6.288 ( 13.844 13.844 -8.257) 21.248 6.387 ( -8.101 -8.101 7.674) 13.789 7.139 ( 5.980 5.980 9.312) 12.579 7.529 ( 6.827 6.827 14.593) 17.498 7.781 ( 4.513 4.513 18.990) 20.033 8.080 ( -18.236 -18.236 -4.566) 26.191 8.486 ( 9.356 9.356 -34.462) 36.914 8.806 ( -6.551 -6.551 -2.432) 9.579 9.769 ( 5.947 5.947 -19.118) 20.886 10.239 ( -5.905 -5.905 -10.249) 13.220 10.768 ( 14.562 14.562 13.749) 24.761 11.982 ( -14.435 -14.435 10.488) 22.950 12.725 ( -1.454 -1.454 -8.084) 8.342 13.046 ( -6.420 -6.420 2.343) 9.377 13.564 ( -0.122 -0.122 2.503) 2.509 13.715 ( -5.006 -5.006 -2.629) 7.552 14.996 ( 6.834 6.834 3.290) 10.209 15.590 ( -6.279 -6.279 10.073) 13.428 17.745 ( 2.813 2.813 -22.907) 23.249 18.030 ( 1.981 1.981 -11.277) 11.620 18.369 ( 15.454 15.454 11.059) 24.493 18.542 ( -0.514 -0.514 0.800) 1.081 19.236 ( -10.657 -10.657 3.053) 15.377 19.401 ( -7.954 -7.954 20.856) 23.696 22.690 ( 4.702 4.702 -16.159) 17.474 23.340 ( -10.725 -10.725 -12.570) 19.699 25.069 ( -2.460 -2.460 2.311) 4.176 25.192 ( -6.174 -6.174 13.246) 15.865 26.383 ( 10.971 10.971 19.681) 25.061 26.759 ( 2.022 2.022 6.730) 7.313 28.269 ( 3.440 3.440 -2.313) 5.387 28.512 ( -0.838 -0.838 5.214) 5.347 29.886 ( 16.122 16.122 -0.590) 22.807 31.440 ( -22.204 -22.204 -18.759) 36.577 ======================= Grid point 204 (90/125) ======================= q-point: (-0.17 -0.17 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 187 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.777 ( -15.707 -15.707 -6.084) 23.031 5.777 ( 15.707 15.707 -6.084) 23.031 6.684 ( -1.317 -1.317 -7.564) 7.790 6.684 ( 1.317 1.317 -7.564) 7.790 7.348 ( -10.766 -10.766 7.203) 16.843 7.348 ( 10.766 10.766 7.203) 16.843 7.808 ( -4.342 -4.342 19.027) 19.994 7.808 ( 4.342 4.342 19.027) 19.994 8.683 ( -0.373 -0.373 -22.614) 22.620 8.683 ( 0.373 0.373 -22.614) 22.620 9.985 ( -5.104 -5.104 -17.735) 19.148 9.985 ( 5.104 5.104 -17.735) 19.148 11.379 ( -15.451 -15.451 10.729) 24.343 11.379 ( 15.451 15.451 10.729) 24.343 12.788 ( -4.789 -4.789 -2.184) 7.116 12.788 ( 4.789 4.789 -2.184) 7.116 13.603 ( -1.474 -1.474 -0.782) 2.226 13.603 ( 1.474 1.474 -0.782) 2.226 15.294 ( -7.819 -7.819 4.283) 11.858 15.294 ( 7.819 7.819 4.283) 11.858 17.911 ( -5.081 -5.081 -13.992) 15.729 17.911 ( 5.081 5.081 -13.992) 15.729 18.787 ( -9.460 -9.460 -0.521) 13.388 18.787 ( 9.460 9.460 -0.521) 13.388 18.972 ( -12.545 -12.545 15.377) 23.478 18.972 ( 12.545 12.545 15.377) 23.478 22.953 ( -8.217 -8.217 -13.662) 17.936 22.953 ( 8.217 8.217 -13.662) 17.936 25.040 ( -1.215 -1.215 8.390) 8.564 25.040 ( 1.215 1.215 8.390) 8.564 26.706 ( -3.983 -3.983 15.503) 16.494 26.706 ( 3.983 3.983 15.503) 16.494 28.417 ( -3.403 -3.403 0.034) 4.813 28.417 ( 3.403 3.403 0.034) 4.813 30.602 ( -18.057 -18.057 -10.740) 27.703 30.602 ( 18.057 18.057 -10.740) 27.703 ======================= Grid point 226 (91/125) ======================= q-point: ( 0.19 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.016 ( 0.000 29.701 -0.000) 29.701 3.219 ( 0.000 49.944 -0.000) 49.944 5.319 ( 0.000 35.473 -0.000) 35.473 5.431 ( 0.000 76.389 -0.000) 76.389 7.236 ( -0.000 -10.901 0.000) 10.901 7.428 ( 0.000 16.888 -0.000) 16.888 7.712 ( 0.000 22.766 -0.000) 22.766 8.702 ( -0.000 -29.831 0.000) 29.831 8.704 ( -0.000 -2.730 0.000) 2.730 9.212 ( -0.000 -2.288 0.000) 2.288 9.411 ( 0.000 0.558 -0.000) 0.558 9.893 ( 0.000 9.815 -0.000) 9.815 10.820 ( -0.000 -22.667 0.000) 22.667 12.536 ( -0.000 -0.138 0.000) 0.138 12.829 ( -0.000 -16.714 0.000) 16.714 13.126 ( 0.000 0.878 -0.000) 0.878 14.345 ( -0.000 -4.930 0.000) 4.930 14.465 ( 0.000 5.461 -0.000) 5.461 14.503 ( -0.000 -22.886 0.000) 22.886 15.393 ( -0.000 -17.503 0.000) 17.503 16.752 ( -0.000 -1.095 0.000) 1.095 17.196 ( 0.000 22.541 -0.000) 22.541 18.151 ( 0.000 26.517 -0.000) 26.517 18.878 ( -0.000 -28.892 0.000) 28.892 20.203 ( -0.000 -0.976 0.000) 0.976 20.252 ( -0.000 -11.788 0.000) 11.788 21.763 ( 0.000 7.095 -0.000) 7.095 23.468 ( -0.000 -2.263 0.000) 2.263 24.645 ( -0.000 -1.981 0.000) 1.981 26.182 ( -0.000 -10.209 0.000) 10.209 26.595 ( 0.000 1.695 -0.000) 1.695 28.097 ( -0.000 -21.846 0.000) 21.846 28.106 ( -0.000 -1.790 0.000) 1.790 28.996 ( -0.000 -3.620 0.000) 3.620 29.079 ( 0.000 25.925 -0.000) 25.925 30.518 ( 0.000 5.818 -0.000) 5.818 ======================= Grid point 227 (92/125) ======================= q-point: ( 0.19 -0.19 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.195 ( 55.452 20.600 0.000) 59.155 4.271 ( 10.326 42.533 -0.000) 43.769 6.105 ( 3.783 35.916 -0.000) 36.114 6.655 ( -5.088 23.741 -0.000) 24.280 7.053 ( -4.217 21.374 -0.000) 21.786 7.757 ( -0.812 -24.175 0.000) 24.188 7.894 ( 7.629 0.526 0.000) 7.647 8.323 ( 3.766 16.038 -0.000) 16.475 8.577 ( -8.502 -1.528 -0.000) 8.638 9.142 ( -3.049 -2.132 -0.000) 3.720 9.291 ( -11.255 -0.957 -0.000) 11.295 9.784 ( -15.536 -3.825 -0.000) 16.000 10.765 ( 24.898 -8.766 0.000) 26.396 12.384 ( -4.235 -22.152 0.000) 22.553 12.615 ( -3.709 10.517 -0.000) 11.152 13.208 ( 4.907 4.108 0.000) 6.399 13.773 ( -17.458 -16.414 -0.000) 23.963 14.352 ( 6.245 -16.693 0.000) 17.823 14.567 ( 1.568 2.886 -0.000) 3.285 15.014 ( -6.890 -10.377 0.000) 12.456 16.783 ( 6.449 2.129 0.000) 6.792 17.818 ( 15.784 18.962 -0.000) 24.672 18.269 ( -1.687 -29.830 0.000) 29.878 18.756 ( 4.756 27.812 -0.000) 28.216 19.769 ( -15.110 -11.837 -0.000) 19.194 20.219 ( 0.579 -7.558 0.000) 7.581 21.960 ( 1.923 10.952 -0.000) 11.120 23.186 ( -18.486 -3.479 -0.000) 18.810 24.767 ( 12.988 -0.997 0.000) 13.026 25.875 ( -6.525 -12.892 0.000) 14.449 26.703 ( 6.100 2.860 0.000) 6.737 27.692 ( 1.960 -21.685 0.000) 21.774 28.160 ( 9.412 -1.919 0.000) 9.606 28.903 ( 2.890 -10.194 0.000) 10.596 29.618 ( -0.964 27.439 -0.000) 27.456 30.518 ( -12.400 8.312 -0.000) 14.928 ======================= Grid point 228 (93/125) ======================= q-point: ( 0.19 -0.19 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.746 ( 60.259 12.956 0.000) 61.636 5.220 ( 11.104 25.462 -0.000) 27.779 6.266 ( -16.998 -12.290 -0.000) 20.975 6.364 ( -8.566 -29.985 0.000) 31.184 7.216 ( 9.306 7.248 0.000) 11.795 7.590 ( -14.380 14.921 -0.000) 20.722 8.345 ( 6.106 14.887 -0.000) 16.091 8.454 ( -7.396 12.379 -0.000) 14.421 8.831 ( 7.314 18.962 -0.000) 20.323 8.977 ( -9.949 -0.997 -0.000) 9.999 8.985 ( -11.888 -3.179 -0.000) 12.305 9.336 ( -14.106 -9.952 -0.000) 17.264 11.231 ( 25.174 2.476 0.000) 25.295 11.814 ( -5.380 -24.461 0.000) 25.046 12.790 ( -2.595 14.561 -0.000) 14.791 13.159 ( -16.626 -9.014 -0.000) 18.912 13.528 ( 13.936 8.097 0.000) 16.118 14.002 ( -5.291 -17.719 0.000) 18.492 14.648 ( 2.289 1.895 0.000) 2.972 14.763 ( -3.965 -4.277 0.000) 5.832 17.108 ( 19.725 3.146 0.000) 19.974 17.647 ( -2.780 -27.274 0.000) 27.416 18.516 ( 16.719 17.823 -0.000) 24.438 19.180 ( -16.935 -14.780 -0.000) 22.478 19.401 ( 8.112 22.738 -0.000) 24.141 19.934 ( -12.270 -9.062 -0.000) 15.254 22.281 ( 3.549 15.635 -0.000) 16.033 22.714 ( -19.566 -4.116 -0.000) 19.995 25.067 ( 15.137 2.492 0.000) 15.341 25.458 ( -6.325 -14.810 0.000) 16.104 26.948 ( 12.526 2.880 0.000) 12.853 27.300 ( -0.784 -18.452 0.000) 18.469 28.388 ( 15.565 -1.154 0.000) 15.608 28.685 ( 1.756 -15.769 0.000) 15.866 30.083 ( -5.009 24.300 -0.000) 24.811 30.377 ( -19.037 8.657 -0.000) 20.913 ======================= Grid point 234 (94/125) ======================= q-point: ( 0.31 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 329 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.752 ( 0.000 22.910 17.671) 28.933 4.411 ( 0.000 41.766 22.314) 47.353 6.104 ( 0.000 37.042 3.696) 37.225 6.883 ( 0.000 19.831 16.112) 25.552 7.100 ( 0.000 20.565 0.974) 20.588 7.710 ( 0.000 15.627 -6.932) 17.096 7.830 ( -0.000 -28.967 1.958) 29.033 8.360 ( 0.000 7.582 8.204) 11.171 8.399 ( -0.000 -3.323 -31.286) 31.462 8.882 ( 0.000 0.692 -0.591) 0.910 9.807 ( 0.000 -0.554 14.748) 14.758 10.161 ( 0.000 11.135 7.527) 13.440 10.174 ( -0.000 -20.695 -16.107) 26.224 12.383 ( -0.000 -22.271 -4.284) 22.680 12.677 ( 0.000 10.296 2.292) 10.548 13.230 ( 0.000 2.616 6.515) 7.020 13.663 ( -0.000 -11.385 -18.683) 21.879 14.242 ( -0.000 -6.783 1.306) 6.907 14.815 ( -0.000 -4.141 5.648) 7.003 15.202 ( -0.000 -20.626 14.008) 24.933 16.837 ( 0.000 -0.580 9.962) 9.979 17.582 ( 0.000 21.367 -3.209) 21.607 18.281 ( -0.000 -24.368 -0.631) 24.376 18.677 ( 0.000 22.555 -2.937) 22.746 19.864 ( -0.000 -16.608 -7.891) 18.387 20.083 ( -0.000 -0.979 -9.637) 9.686 22.037 ( 0.000 10.262 9.387) 13.907 23.560 ( 0.000 -4.057 13.466) 14.064 24.678 ( 0.000 -2.129 7.104) 7.416 25.848 ( -0.000 -13.580 -9.040) 16.314 26.597 ( 0.000 2.888 -4.298) 5.178 27.429 ( -0.000 -3.606 -21.390) 21.692 28.092 ( -0.000 -5.983 0.752) 6.030 28.752 ( -0.000 -5.580 -9.954) 11.411 29.375 ( 0.000 14.438 -13.377) 19.682 31.153 ( 0.000 5.781 36.682) 37.135 ======================= Grid point 235 (95/125) ======================= q-point: ( 0.31 -0.19 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.681 ( 46.662 16.578 10.764) 50.676 5.249 ( 7.295 31.535 19.404) 37.738 6.374 ( -9.823 -36.389 -3.951) 37.898 6.797 ( -7.085 16.275 5.975) 18.729 7.139 ( 4.250 -11.349 11.018) 16.378 7.824 ( -6.233 24.288 2.280) 25.178 8.063 ( 5.560 14.364 -12.987) 20.147 8.335 ( -0.553 0.219 -19.597) 19.606 8.702 ( -1.293 12.941 -10.859) 16.943 8.961 ( 2.490 10.404 8.484) 13.653 9.321 ( -22.459 -8.201 -3.172) 24.119 9.875 ( -4.725 -7.628 17.819) 19.951 10.674 ( 23.834 4.301 -2.696) 24.369 11.873 ( -3.653 -24.249 -2.790) 24.681 12.911 ( -4.506 15.215 2.429) 16.053 13.310 ( 0.415 1.490 0.295) 1.575 13.401 ( -1.072 -6.265 -1.085) 6.448 14.002 ( -7.809 -7.382 -3.168) 11.203 14.789 ( 3.797 -3.869 5.685) 7.855 14.862 ( -0.789 -11.546 6.760) 13.402 16.902 ( 7.690 1.081 8.862) 11.783 17.728 ( -1.105 -26.209 4.153) 26.559 18.134 ( 13.919 17.073 -4.162) 22.418 19.161 ( 0.461 13.924 -10.561) 17.482 19.444 ( -6.583 -8.363 -2.591) 10.955 20.015 ( -5.163 -3.341 -9.269) 11.123 22.305 ( 1.864 14.436 8.035) 16.626 23.263 ( -18.223 -3.193 13.679) 23.008 24.798 ( 13.048 -0.915 4.457) 13.819 25.505 ( -3.957 -15.498 -6.069) 17.108 26.700 ( 3.855 2.576 -5.976) 7.564 27.302 ( 3.645 -11.738 -1.278) 12.358 28.074 ( 8.507 -4.349 -4.134) 10.410 28.598 ( 1.789 -11.031 -5.753) 12.569 29.683 ( -3.558 16.813 -27.006) 32.010 31.230 ( -9.755 12.150 34.353) 37.721 ======================= Grid point 236 (96/125) ======================= q-point: ( 0.31 -0.19 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 329 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.910 ( 19.501 -19.501 3.673) 27.823 5.201 ( 27.598 -27.598 10.897) 40.521 5.867 ( -6.744 6.744 4.898) 10.722 6.506 ( -5.531 5.531 20.290) 21.745 7.603 ( -9.274 9.274 -6.335) 14.565 7.698 ( -12.384 12.384 -1.324) 17.563 8.381 ( 0.022 -0.022 -12.903) 12.903 8.494 ( -2.387 2.387 -17.245) 17.572 8.565 ( -4.011 4.011 -18.309) 19.168 8.953 ( -7.874 7.874 2.340) 11.379 9.360 ( -5.466 5.466 10.702) 13.202 9.598 ( -2.052 2.052 21.915) 22.106 11.159 ( 12.378 -12.378 -8.800) 19.593 11.386 ( 7.731 -7.731 3.594) 11.509 13.038 ( -6.844 6.844 0.617) 9.699 13.166 ( -6.533 6.533 6.827) 11.488 13.626 ( 0.999 -0.999 -5.693) 5.866 13.683 ( 0.161 -0.161 -0.354) 0.421 14.736 ( 3.876 -3.876 5.893) 8.048 14.788 ( 3.567 -3.567 4.964) 7.077 17.136 ( 7.005 -7.005 4.170) 10.748 17.303 ( 10.299 -10.299 8.718) 16.975 18.725 ( -0.089 0.089 -8.148) 8.149 18.803 ( 5.109 -5.109 -3.939) 8.229 19.713 ( -6.754 6.754 -7.739) 12.294 19.743 ( -4.885 4.885 -6.936) 9.790 22.579 ( -6.063 6.063 3.553) 9.282 22.925 ( -10.171 10.171 17.998) 23.040 25.066 ( 7.357 -7.357 -3.195) 10.884 25.161 ( 5.869 -5.869 1.537) 8.441 26.788 ( 2.041 -2.041 -10.185) 10.587 27.193 ( 8.433 -8.433 8.666) 14.742 28.163 ( 7.601 -7.601 -11.136) 15.478 28.463 ( 7.731 -7.731 0.584) 10.949 29.825 ( -10.712 10.712 -31.306) 34.779 31.254 ( -13.711 13.711 34.178) 39.295 ======================= Grid point 243 (97/125) ======================= q-point: ( 0.42 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.559 ( 0.000 15.033 23.250) 27.686 5.650 ( 0.000 31.992 24.808) 40.484 6.516 ( -0.000 -41.036 6.661) 41.573 6.847 ( 0.000 30.342 0.039) 30.342 7.259 ( -0.000 -15.315 -4.013) 15.832 7.555 ( -0.000 -1.430 -36.544) 36.572 7.749 ( -0.000 7.007 -17.208) 18.580 8.214 ( 0.000 13.802 25.908) 29.355 8.737 ( 0.000 14.170 1.670) 14.268 9.068 ( 0.000 6.554 7.595) 10.031 9.514 ( -0.000 -11.175 -11.738) 16.207 9.924 ( -0.000 -0.691 0.482) 0.842 10.534 ( 0.000 5.418 6.967) 8.826 11.866 ( -0.000 -19.247 -0.878) 19.267 12.972 ( 0.000 14.513 0.168) 14.514 13.352 ( -0.000 -0.394 -0.452) 0.599 13.476 ( 0.000 2.689 11.377) 11.691 14.136 ( -0.000 -7.199 2.824) 7.733 14.655 ( -0.000 -4.729 -8.830) 10.017 14.985 ( -0.000 -18.887 2.481) 19.050 17.115 ( 0.000 -0.139 17.637) 17.637 17.814 ( -0.000 -10.039 -2.486) 10.342 17.985 ( 0.000 3.758 10.702) 11.343 18.932 ( 0.000 13.285 -10.814) 17.130 19.388 ( -0.000 -10.886 -8.624) 13.888 19.793 ( -0.000 -0.731 -16.774) 16.790 22.521 ( 0.000 12.788 14.398) 19.257 23.783 ( 0.000 -2.962 14.897) 15.189 24.833 ( 0.000 -1.918 11.795) 11.950 25.395 ( -0.000 -11.573 -7.332) 13.700 26.535 ( -0.000 3.414 -8.134) 8.821 27.046 ( -0.000 0.664 -17.778) 17.790 27.930 ( -0.000 -8.561 -2.009) 8.794 28.468 ( -0.000 -6.549 -3.557) 7.453 29.262 ( -0.000 6.586 -17.200) 18.417 31.985 ( 0.000 10.128 28.876) 30.601 ======================= Grid point 244 (98/125) ======================= q-point: ( 0.42 -0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.249 ( 39.714 10.525 17.432) 44.630 5.423 ( -5.776 -54.965 11.243) 56.399 6.224 ( 1.870 19.725 24.272) 31.332 6.942 ( -14.443 0.705 -5.998) 15.655 7.371 ( 1.527 13.972 -14.779) 20.395 7.570 ( 2.882 -1.473 -30.180) 30.353 8.038 ( 5.033 18.130 -14.386) 23.686 8.295 ( 6.815 -7.862 18.232) 20.992 8.600 ( -23.922 -3.110 -11.833) 26.869 9.265 ( -9.418 5.621 5.483) 12.262 9.464 ( 9.078 15.876 6.299) 19.343 9.925 ( 0.176 -8.982 2.999) 9.471 10.667 ( 12.380 -5.384 -6.331) 14.911 11.526 ( -3.044 -8.878 9.928) 13.662 13.225 ( -3.998 10.683 1.333) 11.484 13.425 ( -1.989 7.624 8.008) 11.235 13.496 ( -0.693 5.176 2.401) 5.748 13.864 ( -11.082 -5.426 2.650) 12.620 14.636 ( 7.951 -5.706 -5.431) 11.192 14.733 ( 5.449 -13.080 0.438) 14.176 17.184 ( 7.026 0.559 16.913) 18.323 17.453 ( -0.497 -16.385 11.454) 19.998 18.340 ( 11.875 10.702 -3.064) 16.277 18.808 ( -5.334 -15.332 -6.892) 17.636 19.470 ( 1.056 13.143 -13.392) 18.793 19.710 ( -6.967 -1.369 -16.061) 17.560 22.783 ( -0.011 10.598 11.556) 15.680 23.607 ( -14.733 4.982 18.988) 24.544 24.881 ( 6.422 -1.478 5.268) 8.437 25.166 ( 0.010 -9.438 0.478) 9.450 26.581 ( -1.410 2.434 -10.441) 10.813 27.063 ( 10.388 -9.632 -4.627) 14.903 27.819 ( 6.100 -8.585 -6.759) 12.513 28.358 ( 1.734 -5.209 -0.447) 5.508 29.392 ( -3.281 7.575 -24.989) 26.318 32.122 ( -8.993 12.543 28.275) 32.213 ======================= Grid point 251 (99/125) ======================= q-point: (-0.46 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 329 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.225 ( 0.000 7.759 17.821) 19.436 5.724 ( -0.000 -50.853 10.077) 51.842 6.560 ( 0.000 13.302 -1.779) 13.421 6.779 ( -0.000 -1.208 -32.447) 32.470 6.988 ( 0.000 5.933 6.593) 8.870 7.054 ( -0.000 0.589 -15.555) 15.566 7.706 ( 0.000 22.403 -13.825) 26.326 8.652 ( -0.000 -5.881 2.853) 6.536 8.704 ( -0.000 -12.271 7.414) 14.337 9.333 ( 0.000 7.037 3.032) 7.662 9.540 ( 0.000 11.802 4.084) 12.489 9.858 ( -0.000 -2.189 -2.947) 3.671 10.435 ( -0.000 -12.897 -7.135) 14.739 11.834 ( 0.000 0.466 15.858) 15.864 13.160 ( 0.000 11.977 -5.918) 13.359 13.571 ( 0.000 12.188 4.476) 12.984 13.684 ( 0.000 -1.150 4.469) 4.615 14.148 ( 0.000 -2.337 9.991) 10.261 14.353 ( -0.000 -6.742 -9.067) 11.299 14.643 ( -0.000 -15.002 1.365) 15.064 17.511 ( 0.000 -0.148 20.744) 20.744 17.636 ( -0.000 -6.373 3.962) 7.504 18.296 ( 0.000 -0.200 11.313) 11.314 18.752 ( -0.000 -10.450 -2.516) 10.749 19.152 ( -0.000 8.621 -16.411) 18.537 19.405 ( -0.000 -0.328 -19.664) 19.667 23.009 ( 0.000 8.015 9.139) 12.155 24.083 ( 0.000 7.616 12.208) 14.389 25.060 ( 0.000 -1.248 13.385) 13.443 25.178 ( -0.000 -4.596 2.268) 5.125 26.403 ( -0.000 2.672 -10.850) 11.174 26.656 ( -0.000 -2.436 -18.667) 18.825 27.700 ( -0.000 -12.082 0.942) 12.119 28.383 ( -0.000 -3.210 3.729) 4.920 28.976 ( -0.000 1.050 -17.759) 17.790 32.711 ( 0.000 12.853 20.083) 23.844 ======================= Grid point 252 (100/125) ======================= q-point: (-0.46 -0.21 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 328 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.711 ( 15.006 -15.006 13.913) 25.376 4.777 ( 18.018 -18.018 13.586) 28.877 6.608 ( -7.152 7.152 -26.272) 28.151 6.871 ( 2.967 -2.967 -22.682) 23.067 7.030 ( 2.145 -2.145 -23.201) 23.399 7.091 ( -7.353 7.353 23.309) 25.523 8.135 ( -11.329 11.329 -20.771) 26.232 8.349 ( -3.041 3.041 -4.051) 5.908 8.554 ( 8.303 -8.303 18.447) 21.867 9.497 ( -0.314 0.314 3.788) 3.814 9.711 ( -0.859 0.859 -4.234) 4.405 9.767 ( -1.930 1.930 1.754) 3.245 10.281 ( 10.447 -10.447 -8.139) 16.868 11.842 ( -2.833 2.833 19.844) 20.244 13.454 ( -4.618 4.618 -4.944) 8.191 13.464 ( -6.628 6.628 -0.394) 9.382 13.831 ( -7.486 7.486 4.687) 11.578 13.936 ( -4.181 4.181 5.974) 8.405 14.383 ( 8.594 -8.594 -3.845) 12.748 14.484 ( 12.386 -12.386 4.968) 18.207 17.504 ( 0.892 -0.892 12.236) 12.301 17.582 ( 3.578 -3.578 20.938) 21.541 18.319 ( 7.585 -7.585 -3.405) 11.254 18.591 ( 1.070 -1.070 5.157) 5.375 19.324 ( -3.424 3.424 -19.210) 19.811 19.337 ( -2.964 2.964 -18.688) 19.153 23.097 ( -1.916 1.916 6.543) 7.082 24.173 ( -11.760 11.760 15.841) 22.968 24.997 ( -1.498 1.498 9.461) 9.695 25.155 ( 2.837 -2.837 7.488) 8.495 26.379 ( -3.409 3.409 -14.494) 15.275 26.702 ( 10.614 -10.614 -10.331) 18.221 27.558 ( 7.752 -7.752 -0.749) 10.988 28.346 ( 1.558 -1.558 4.533) 5.040 29.001 ( -1.575 1.575 -21.845) 21.958 32.842 ( -8.929 8.929 20.994) 24.498 ======================= Grid point 259 (101/125) ======================= q-point: (-0.34 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.433 ( -0.000 0.867 -9.502) 9.541 4.818 ( -0.000 -34.926 -13.409) 37.411 6.292 ( -0.000 3.168 -21.186) 21.422 6.468 ( 0.000 -0.495 1.087) 1.194 6.588 ( -0.000 -8.480 -9.863) 13.007 7.566 ( 0.000 21.487 -0.134) 21.488 7.791 ( 0.000 14.289 -18.869) 23.669 8.376 ( -0.000 -16.890 7.655) 18.544 8.518 ( -0.000 -12.532 -14.255) 18.981 9.397 ( -0.000 0.012 -3.999) 3.999 9.792 ( 0.000 1.455 -1.588) 2.154 9.814 ( 0.000 6.714 4.261) 7.952 10.043 ( -0.000 -10.771 -3.107) 11.211 12.288 ( 0.000 4.605 19.740) 20.270 13.340 ( 0.000 17.628 -3.888) 18.052 13.640 ( -0.000 -2.567 -2.600) 3.653 13.819 ( 0.000 7.225 0.488) 7.242 14.070 ( -0.000 -8.140 -1.413) 8.262 14.377 ( 0.000 0.900 10.751) 10.789 14.532 ( -0.000 -12.137 12.640) 17.523 17.695 ( 0.000 5.802 0.303) 5.810 17.878 ( 0.000 -0.233 12.916) 12.918 18.224 ( -0.000 -18.247 2.512) 18.420 18.746 ( 0.000 1.867 8.553) 8.754 19.012 ( -0.000 3.710 -7.457) 8.329 19.053 ( -0.000 0.041 -11.796) 11.796 23.133 ( -0.000 1.000 -4.535) 4.644 24.520 ( 0.000 12.522 5.332) 13.610 25.278 ( 0.000 1.319 9.192) 9.286 25.298 ( 0.000 -0.311 10.746) 10.751 26.219 ( -0.000 1.084 -10.248) 10.305 26.260 ( -0.000 -1.938 -13.952) 14.086 27.545 ( -0.000 -11.161 8.369) 13.950 28.425 ( 0.000 -0.360 1.488) 1.531 28.644 ( -0.000 -2.761 -10.352) 10.714 33.289 ( 0.000 10.478 13.294) 16.927 ======================= Grid point 267 (102/125) ======================= q-point: (-0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.932 ( -0.000 -0.000 -35.856) 35.856 3.932 ( -0.000 -0.000 -35.856) 35.856 5.735 ( -0.000 -0.000 -30.682) 30.682 6.693 ( 0.000 0.000 19.101) 19.101 6.693 ( 0.000 0.000 19.101) 19.101 7.537 ( -0.000 -0.000 -16.077) 16.077 7.537 ( -0.000 -0.000 -16.077) 16.077 7.596 ( -0.000 -0.000 -57.873) 57.873 8.500 ( 0.000 0.000 11.625) 11.625 9.276 ( -0.000 -0.000 -6.402) 6.402 9.744 ( -0.000 -0.000 -5.077) 5.077 9.976 ( 0.000 0.000 5.036) 5.036 9.976 ( 0.000 0.000 5.036) 5.036 12.722 ( 0.000 0.000 17.432) 17.432 13.523 ( -0.000 -0.000 -6.181) 6.181 13.523 ( -0.000 -0.000 -6.181) 6.181 13.897 ( 0.000 0.000 11.903) 11.903 14.282 ( 0.000 0.000 23.887) 23.887 14.550 ( 0.000 0.000 4.928) 4.928 14.550 ( 0.000 0.000 4.928) 4.928 17.759 ( -0.000 -0.000 -5.904) 5.904 17.880 ( -0.000 -0.000 -12.313) 12.313 17.880 ( -0.000 -0.000 -12.313) 12.313 19.030 ( 0.000 0.000 14.215) 14.215 19.072 ( 0.000 0.000 13.399) 13.399 19.072 ( 0.000 0.000 13.399) 13.399 22.934 ( -0.000 -0.000 -14.763) 14.763 24.638 ( -0.000 -0.000 -6.354) 6.354 25.411 ( -0.000 -0.000 -1.459) 1.459 25.411 ( -0.000 -0.000 -1.459) 1.459 26.102 ( -0.000 -0.000 -0.181) 0.181 26.102 ( -0.000 -0.000 -0.181) 0.181 27.676 ( 0.000 0.000 17.020) 17.020 28.278 ( -0.000 -0.000 -10.600) 10.600 28.643 ( 0.000 0.000 8.915) 8.915 33.621 ( 0.000 0.000 7.490) 7.490 ======================= Grid point 271 (103/125) ======================= q-point: (-0.22 -0.22 -0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 187 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.867 ( -8.980 -8.980 -2.496) 12.942 5.867 ( 8.980 8.980 -2.496) 12.942 6.828 ( -1.465 -1.465 -5.315) 5.705 6.828 ( 1.465 1.465 -5.315) 5.705 7.269 ( -20.320 -20.320 0.273) 28.738 7.269 ( 20.320 20.320 0.273) 28.738 7.470 ( -0.265 -0.265 12.436) 12.442 7.470 ( 0.265 0.265 12.436) 12.442 9.018 ( -6.182 -6.182 -9.076) 12.602 9.018 ( 6.182 6.182 -9.076) 12.602 10.266 ( -1.505 -1.505 -8.365) 8.632 10.266 ( 1.505 1.505 -8.365) 8.632 11.207 ( -14.242 -14.242 5.200) 20.801 11.207 ( 14.242 14.242 5.200) 20.801 12.823 ( -1.907 -1.907 -0.986) 2.872 12.823 ( 1.907 1.907 -0.986) 2.872 13.613 ( -2.285 -2.285 -0.081) 3.233 13.613 ( 2.285 2.285 -0.081) 3.233 15.203 ( -5.555 -5.555 3.060) 8.431 15.203 ( 5.555 5.555 3.060) 8.431 18.233 ( -0.773 -0.773 -16.478) 16.514 18.233 ( 0.773 0.773 -16.478) 16.514 18.606 ( -10.735 -10.735 15.969) 22.034 18.606 ( 10.735 10.735 15.969) 22.034 18.836 ( -7.897 -7.897 0.056) 11.169 18.836 ( 7.897 7.897 0.056) 11.169 23.159 ( -6.958 -6.958 -5.711) 11.377 23.159 ( 6.958 6.958 -5.711) 11.377 24.907 ( -1.014 -1.014 3.920) 4.174 24.907 ( 1.014 1.014 3.920) 4.174 26.482 ( -6.805 -6.805 5.916) 11.297 26.482 ( 6.805 6.805 5.916) 11.297 28.429 ( -0.827 -0.827 -0.580) 1.306 28.429 ( 0.827 0.827 -0.580) 1.306 30.745 ( -22.298 -22.298 -3.491) 31.727 30.745 ( 22.298 22.298 -3.491) 31.727 ======================= Grid point 301 (104/125) ======================= q-point: ( 0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.565 ( 0.000 25.117 -0.000) 25.117 4.166 ( 0.000 44.566 -0.000) 44.566 6.066 ( 0.000 38.816 -0.000) 38.816 6.701 ( 0.000 35.737 -0.000) 35.737 7.105 ( 0.000 12.345 -0.000) 12.345 7.782 ( 0.000 18.197 -0.000) 18.197 7.798 ( -0.000 -41.571 0.000) 41.571 8.287 ( 0.000 15.633 -0.000) 15.633 8.660 ( -0.000 -1.629 0.000) 1.629 9.167 ( -0.000 -2.220 0.000) 2.220 9.413 ( -0.000 -0.307 0.000) 0.307 10.104 ( 0.000 11.086 -0.000) 11.086 10.347 ( -0.000 -24.401 0.000) 24.401 12.428 ( -0.000 -22.689 0.000) 22.689 12.653 ( 0.000 11.333 -0.000) 11.333 13.163 ( 0.000 2.288 -0.000) 2.288 14.007 ( -0.000 -25.650 0.000) 25.650 14.228 ( -0.000 -6.662 0.000) 6.662 14.550 ( 0.000 3.089 -0.000) 3.089 15.092 ( -0.000 -12.373 0.000) 12.373 16.734 ( -0.000 -0.696 0.000) 0.696 17.631 ( 0.000 20.892 -0.000) 20.892 18.285 ( -0.000 -30.052 0.000) 30.052 18.711 ( 0.000 28.737 -0.000) 28.737 19.952 ( -0.000 -17.892 0.000) 17.892 20.182 ( -0.000 -1.051 0.000) 1.051 21.941 ( 0.000 10.970 -0.000) 10.970 23.408 ( -0.000 -3.652 0.000) 3.652 24.604 ( -0.000 -2.081 0.000) 2.081 25.946 ( -0.000 -13.793 0.000) 13.793 26.641 ( 0.000 2.919 -0.000) 2.919 27.666 ( -0.000 -20.766 0.000) 20.766 28.061 ( -0.000 -2.494 0.000) 2.494 28.875 ( -0.000 -8.722 0.000) 8.722 29.628 ( 0.000 28.414 -0.000) 28.414 30.646 ( 0.000 7.101 -0.000) 7.101 ======================= Grid point 302 (105/125) ======================= q-point: ( 0.25 -0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.572 ( 50.404 16.907 0.000) 53.164 5.036 ( 6.710 32.222 -0.000) 32.913 6.554 ( -10.021 -31.460 0.000) 33.017 6.573 ( -11.607 -10.749 -0.000) 15.820 7.013 ( 10.552 10.058 0.000) 14.578 7.808 ( -6.920 31.858 -0.000) 32.601 8.205 ( 6.239 16.771 -0.000) 17.894 8.587 ( -5.157 3.281 -0.000) 6.112 8.730 ( 3.063 20.106 -0.000) 20.338 9.101 ( -2.856 -2.037 -0.000) 3.508 9.257 ( -13.344 -2.731 -0.000) 13.620 9.605 ( -14.255 -12.818 -0.000) 19.170 10.708 ( 26.400 2.130 0.000) 26.486 11.904 ( -3.428 -25.597 0.000) 25.825 12.884 ( -5.550 14.901 -0.000) 15.901 13.302 ( 8.498 5.642 0.000) 10.200 13.439 ( -10.416 -14.870 0.000) 18.155 14.068 ( -1.736 -12.058 0.000) 12.182 14.610 ( 1.474 1.610 -0.000) 2.183 14.848 ( -3.919 -6.710 0.000) 7.771 16.814 ( 9.372 1.128 0.000) 9.440 17.687 ( -1.302 -27.862 0.000) 27.892 18.183 ( 14.616 17.123 -0.000) 22.513 19.294 ( 3.054 25.404 -0.000) 25.587 19.452 ( -9.871 -19.147 0.000) 21.541 20.110 ( -5.461 -3.672 -0.000) 6.581 22.226 ( 1.873 15.771 -0.000) 15.882 23.110 ( -18.415 -3.966 -0.000) 18.838 24.750 ( 15.285 -0.620 0.000) 15.297 25.572 ( -4.533 -17.658 0.000) 18.230 26.765 ( 5.804 3.288 0.000) 6.671 27.298 ( 0.538 -17.234 0.000) 17.242 28.123 ( 10.167 -1.550 0.000) 10.285 28.659 ( 0.863 -14.074 0.000) 14.101 30.159 ( -2.544 26.000 -0.000) 26.125 30.684 ( -11.070 8.227 -0.000) 13.793 ======================= Grid point 303 (106/125) ======================= q-point: ( 0.25 -0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.966 ( -7.610 -53.006 0.000) 53.549 4.966 ( 53.006 7.610 0.000) 53.549 6.054 ( -9.195 -2.715 0.000) 9.588 6.054 ( 2.715 9.195 0.000) 9.588 7.682 ( -27.530 -1.153 -0.000) 27.554 7.682 ( 1.153 27.530 -0.000) 27.554 8.619 ( -9.565 1.111 -0.000) 9.629 8.619 ( -1.111 9.565 -0.000) 9.629 8.978 ( -3.174 3.109 0.000) 4.443 8.978 ( -3.109 3.174 0.000) 4.443 9.167 ( -13.453 -5.753 -0.000) 14.631 9.167 ( 5.753 13.453 -0.000) 14.631 11.302 ( -3.364 -25.484 0.000) 25.706 11.302 ( 25.484 3.364 0.000) 25.706 13.066 ( -11.382 0.621 -0.000) 11.399 13.066 ( -0.621 11.382 -0.000) 11.399 13.693 ( -8.535 -13.288 0.000) 15.793 13.693 ( 13.288 8.535 0.000) 15.793 14.689 ( -1.670 -2.474 0.000) 2.985 14.689 ( 2.474 1.670 0.000) 2.985 17.157 ( -0.896 -20.118 0.000) 20.138 17.157 ( 20.118 0.896 0.000) 20.138 18.833 ( -13.509 -18.802 0.000) 23.152 18.833 ( 18.802 13.509 0.000) 23.152 19.802 ( -16.801 -4.415 -0.000) 17.372 19.802 ( 4.415 16.801 -0.000) 17.372 22.638 ( -17.259 -0.796 -0.000) 17.277 22.638 ( 0.796 17.259 -0.000) 17.277 25.122 ( -2.675 -18.456 0.000) 18.648 25.122 ( 18.456 2.675 0.000) 18.648 26.994 ( 1.280 -8.814 0.000) 8.907 26.994 ( 8.814 -1.280 0.000) 8.907 28.369 ( 3.141 -12.926 0.000) 13.302 28.369 ( 12.926 -3.141 0.000) 13.302 30.528 ( -14.119 11.804 0.000) 18.403 30.528 ( -11.804 14.119 0.000) 18.403 ======================= Grid point 310 (107/125) ======================= q-point: ( 0.37 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.164 ( 0.000 18.189 14.536) 23.283 5.176 ( 0.000 33.561 19.221) 38.675 6.484 ( -0.000 -41.835 -4.321) 42.057 6.847 ( 0.000 36.733 -0.044) 36.733 7.111 ( -0.000 -24.927 19.125) 31.419 7.882 ( 0.000 29.485 4.232) 29.787 8.003 ( 0.000 13.517 -11.787) 17.935 8.339 ( -0.000 -2.778 -33.253) 33.369 8.718 ( 0.000 21.980 1.157) 22.010 8.927 ( 0.000 3.958 3.484) 5.273 9.752 ( -0.000 -21.287 -9.906) 23.479 9.781 ( 0.000 -2.069 15.851) 15.986 10.379 ( 0.000 10.246 5.892) 11.819 11.911 ( -0.000 -24.526 -2.559) 24.659 12.961 ( 0.000 17.212 0.626) 17.224 13.280 ( 0.000 2.312 7.050) 7.420 13.433 ( -0.000 -10.094 -7.294) 12.454 14.096 ( -0.000 -7.616 1.239) 7.716 14.739 ( 0.000 -3.723 5.869) 6.950 14.875 ( -0.000 -12.187 1.887) 12.332 16.830 ( 0.000 -0.172 10.087) 10.089 17.738 ( -0.000 -26.099 4.281) 26.448 17.980 ( 0.000 17.350 -3.587) 17.717 19.152 ( 0.000 19.118 -9.812) 21.488 19.519 ( -0.000 -14.808 -4.007) 15.341 20.064 ( -0.000 -0.912 -9.505) 9.548 22.286 ( 0.000 14.635 8.020) 16.689 23.479 ( 0.000 -3.684 13.276) 13.778 24.637 ( 0.000 -1.890 7.040) 7.290 25.547 ( -0.000 -16.625 -6.587) 17.882 26.664 ( 0.000 3.699 -4.429) 5.770 27.262 ( -0.000 -11.605 -4.300) 12.376 27.983 ( -0.000 -4.441 -2.796) 5.248 28.582 ( -0.000 -10.814 -6.038) 12.386 29.719 ( -0.000 18.166 -27.751) 33.168 31.330 ( 0.000 11.176 34.622) 36.382 ======================= Grid point 311 (108/125) ======================= q-point: ( 0.37 -0.26 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.964 ( 44.860 11.568 10.029) 47.401 5.213 ( -4.472 -53.972 9.901) 55.055 5.893 ( 1.202 14.724 4.903) 15.565 6.726 ( -11.658 -3.186 23.139) 26.105 7.573 ( 3.281 28.115 -5.600) 28.854 8.057 ( -13.994 4.139 -12.460) 19.189 8.341 ( 4.502 2.004 -20.399) 20.986 8.354 ( 6.103 10.926 -18.142) 22.039 8.819 ( -13.751 -0.879 -10.210) 17.149 9.168 ( -13.010 -3.106 3.363) 13.792 9.288 ( 7.816 16.523 11.128) 21.399 9.720 ( -4.205 -7.491 17.414) 19.418 10.763 ( 19.410 2.704 -3.248) 19.865 11.403 ( -2.867 -21.173 2.759) 21.544 13.169 ( -7.061 7.925 2.950) 11.017 13.284 ( -3.789 0.913 4.709) 6.112 13.469 ( 8.071 9.904 0.495) 12.786 13.847 ( -8.874 -7.643 -0.455) 11.720 14.684 ( 1.955 -5.610 2.698) 6.525 14.723 ( 2.483 -3.971 -1.303) 4.861 16.919 ( 9.019 0.645 8.749) 12.582 17.257 ( -0.261 -20.210 7.055) 21.408 18.433 ( 13.579 12.578 -4.600) 19.073 18.964 ( -6.973 -18.559 -7.215) 21.098 19.675 ( 1.522 16.933 -6.729) 18.285 19.967 ( -8.082 -1.681 -8.908) 12.144 22.612 ( 0.429 15.105 4.418) 15.744 23.232 ( -16.601 1.108 16.545) 23.463 24.784 ( 14.823 -0.531 3.836) 15.320 25.169 ( -1.562 -17.996 -0.444) 18.069 26.751 ( 1.376 2.337 -6.560) 7.099 27.068 ( 4.063 -10.552 2.791) 11.647 27.993 ( 7.828 -4.335 -8.866) 12.597 28.372 ( 2.124 -10.494 0.008) 10.707 29.991 ( -5.723 13.280 -33.660) 36.635 31.481 ( -8.323 12.174 34.669) 37.675 ======================= Grid point 318 (109/125) ======================= q-point: ( 0.49 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 329 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.817 ( 0.000 10.631 20.319) 22.932 5.483 ( -0.000 -56.103 11.483) 57.266 6.204 ( 0.000 22.373 24.718) 33.340 7.125 ( -0.000 0.324 -5.067) 5.077 7.340 ( 0.000 16.474 -12.305) 20.563 7.515 ( -0.000 -1.704 -38.922) 38.960 7.985 ( 0.000 18.090 -13.658) 22.667 8.222 ( 0.000 -8.594 17.965) 19.915 8.952 ( -0.000 -0.968 -14.937) 14.969 9.218 ( 0.000 7.705 8.144) 11.211 9.442 ( 0.000 7.869 5.513) 9.608 9.885 ( -0.000 -3.187 1.624) 3.577 10.545 ( -0.000 -5.403 -2.687) 6.034 11.560 ( -0.000 -10.047 10.311) 14.397 13.253 ( 0.000 11.405 -3.093) 11.817 13.445 ( 0.000 11.007 6.937) 13.010 13.518 ( 0.000 1.433 10.857) 10.951 14.001 ( -0.000 -5.977 4.352) 7.394 14.546 ( -0.000 -6.303 -9.269) 11.209 14.667 ( -0.000 -13.235 -1.688) 13.342 17.114 ( 0.000 0.010 17.564) 17.564 17.459 ( -0.000 -16.860 11.632) 20.483 18.211 ( 0.000 10.874 -1.886) 11.036 18.862 ( -0.000 -14.985 -7.987) 16.981 19.460 ( 0.000 12.871 -13.133) 18.389 19.780 ( -0.000 -0.568 -16.561) 16.571 22.780 ( 0.000 11.992 11.597) 16.682 23.781 ( 0.000 3.713 17.206) 17.602 24.799 ( 0.000 -1.389 11.827) 11.908 25.167 ( -0.000 -11.485 -0.655) 11.504 26.603 ( -0.000 3.213 -8.554) 9.137 26.945 ( -0.000 -9.117 -8.832) 12.694 27.753 ( -0.000 -8.626 -6.126) 10.579 28.342 ( -0.000 -5.643 0.194) 5.646 29.427 ( -0.000 8.837 -26.752) 28.174 32.215 ( 0.000 11.812 28.777) 31.107 ======================= Grid point 319 (110/125) ======================= q-point: (-0.51 -0.26 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.375 ( 15.622 -15.622 16.606) 27.637 4.456 ( 19.476 -19.476 15.942) 31.824 6.465 ( -5.325 5.325 26.855) 27.891 7.080 ( -11.571 11.571 -10.848) 19.633 7.518 ( -2.595 2.595 -25.221) 25.486 7.531 ( 2.744 -2.744 -33.072) 33.299 8.089 ( 10.452 -10.452 16.034) 21.807 8.477 ( -9.740 9.740 -6.331) 15.159 8.517 ( -9.312 9.312 -15.511) 20.347 9.370 ( -2.498 2.498 8.329) 9.047 9.703 ( -2.877 2.877 5.184) 6.590 9.759 ( 2.584 -2.584 1.378) 3.906 10.473 ( 10.704 -10.704 -10.411) 18.372 11.456 ( 0.031 -0.031 17.856) 17.856 13.400 ( -6.289 6.289 6.349) 10.927 13.475 ( -1.833 1.833 4.663) 5.335 13.715 ( -6.942 6.942 3.937) 10.577 13.799 ( -2.746 2.746 5.520) 6.749 14.500 ( 8.273 -8.273 -4.774) 12.637 14.529 ( 6.450 -6.450 -8.238) 12.291 17.182 ( 3.201 -3.201 17.488) 18.064 17.213 ( 4.882 -4.882 14.647) 16.193 18.475 ( 3.303 -3.303 -10.101) 11.128 18.545 ( 3.113 -3.113 -0.602) 4.443 19.688 ( -3.679 3.679 -15.922) 16.751 19.693 ( -3.643 3.643 -15.637) 16.464 22.925 ( -3.753 3.753 8.453) 9.981 23.790 ( -11.742 11.742 21.192) 26.923 24.840 ( 3.205 -3.205 6.217) 7.694 24.994 ( 6.882 -6.882 8.261) 12.766 26.627 ( -2.101 2.101 -9.924) 10.359 26.861 ( 8.918 -8.918 -5.094) 13.602 27.667 ( 6.083 -6.083 -9.320) 12.683 28.280 ( 2.506 -2.506 2.378) 4.267 29.525 ( -5.057 5.057 -29.882) 30.726 32.335 ( -7.935 7.935 28.988) 31.084 ======================= Grid point 326 (111/125) ======================= q-point: (-0.40 -0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.344 ( 0.000 4.052 14.898) 15.440 4.787 ( -0.000 -37.670 12.739) 39.766 6.737 ( -0.000 4.997 -23.430) 23.957 6.774 ( -0.000 0.604 -30.182) 30.188 7.011 ( -0.000 -3.182 -25.563) 25.761 7.176 ( 0.000 9.777 31.047) 32.550 8.162 ( 0.000 20.608 -16.725) 26.541 8.460 ( 0.000 -9.563 17.076) 19.571 8.502 ( -0.000 -8.279 -14.195) 16.433 9.426 ( 0.000 0.882 1.484) 1.727 9.741 ( 0.000 7.526 3.261) 8.202 9.813 ( -0.000 -1.243 -0.812) 1.485 10.165 ( -0.000 -11.980 -8.297) 14.573 11.874 ( 0.000 2.385 20.875) 21.011 13.429 ( 0.000 14.363 -3.760) 14.847 13.650 ( -0.000 -1.745 2.026) 2.675 13.830 ( 0.000 12.863 1.621) 12.964 14.121 ( 0.000 -0.566 13.338) 13.350 14.197 ( -0.000 -8.872 -9.880) 13.279 14.347 ( -0.000 -14.362 2.933) 14.658 17.508 ( 0.000 -0.086 20.569) 20.569 17.534 ( 0.000 -3.149 14.955) 15.283 18.223 ( -0.000 -6.974 -5.430) 8.838 18.592 ( 0.000 -3.451 5.233) 6.268 19.327 ( -0.000 6.909 -18.769) 20.001 19.400 ( -0.000 -0.173 -19.426) 19.427 23.112 ( 0.000 2.641 5.802) 6.375 24.311 ( 0.000 13.333 14.852) 19.959 25.041 ( 0.000 -0.636 13.611) 13.626 25.096 ( 0.000 -4.147 8.616) 9.562 26.447 ( -0.000 1.619 -11.398) 11.513 26.546 ( -0.000 -6.775 -13.108) 14.756 27.477 ( -0.000 -8.900 -1.751) 9.071 28.330 ( 0.000 -1.874 4.638) 5.002 29.020 ( -0.000 2.435 -23.750) 23.875 32.935 ( 0.000 8.531 21.720) 23.335 ======================= Grid point 334 (112/125) ======================= q-point: (-0.28 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.441 ( -0.000 -0.000 -11.572) 11.572 4.441 ( -0.000 -0.000 -11.572) 11.572 6.357 ( -0.000 -0.000 -30.700) 30.700 6.469 ( -0.000 -0.000 -1.082) 1.082 6.469 ( -0.000 -0.000 -1.082) 1.082 7.948 ( -0.000 -0.000 -22.897) 22.897 7.948 ( -0.000 -0.000 -22.897) 22.897 8.033 ( 0.000 0.000 32.708) 32.708 8.391 ( -0.000 -0.000 -18.982) 18.982 9.378 ( -0.000 -0.000 -3.406) 3.406 9.866 ( -0.000 -0.000 -7.081) 7.081 9.881 ( 0.000 0.000 3.980) 3.980 9.881 ( 0.000 0.000 3.980) 3.980 12.336 ( 0.000 0.000 20.591) 20.591 13.613 ( -0.000 -0.000 -2.744) 2.744 13.613 ( -0.000 -0.000 -2.744) 2.744 13.853 ( -0.000 -0.000 -6.404) 6.404 13.958 ( 0.000 0.000 6.591) 6.591 14.386 ( 0.000 0.000 11.202) 11.202 14.386 ( 0.000 0.000 11.202) 11.202 17.875 ( 0.000 0.000 12.851) 12.851 17.875 ( 0.000 0.000 12.851) 12.851 17.908 ( -0.000 -0.000 -9.060) 9.060 18.767 ( 0.000 0.000 11.664) 11.664 19.054 ( -0.000 -0.000 -11.675) 11.675 19.054 ( -0.000 -0.000 -11.675) 11.675 23.140 ( -0.000 -0.000 -4.987) 4.987 24.666 ( 0.000 0.000 3.755) 3.755 25.295 ( 0.000 0.000 11.025) 11.025 25.295 ( 0.000 0.000 11.025) 11.025 26.230 ( -0.000 -0.000 -10.611) 10.611 26.230 ( -0.000 -0.000 -10.611) 10.611 27.420 ( 0.000 0.000 7.545) 7.545 28.417 ( 0.000 0.000 4.062) 4.062 28.624 ( -0.000 -0.000 -14.704) 14.704 33.398 ( 0.000 0.000 14.693) 14.693 ======================= Grid point 377 (113/125) ======================= q-point: ( 0.31 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.012 ( 0.000 19.501 -0.000) 19.501 4.968 ( 0.000 34.187 -0.000) 34.187 6.692 ( -0.000 -10.025 0.000) 10.025 6.714 ( -0.000 -59.659 0.000) 59.659 6.847 ( 0.000 38.964 -0.000) 38.964 7.874 ( 0.000 37.956 -0.000) 37.956 8.137 ( 0.000 16.985 -0.000) 16.985 8.640 ( -0.000 -0.482 0.000) 0.482 8.701 ( 0.000 20.552 -0.000) 20.552 9.124 ( -0.000 -2.106 0.000) 2.106 9.401 ( -0.000 -0.844 0.000) 0.844 9.858 ( -0.000 -24.206 0.000) 24.206 10.326 ( 0.000 10.898 -0.000) 10.898 11.940 ( -0.000 -25.876 0.000) 25.876 12.954 ( 0.000 17.856 -0.000) 17.856 13.208 ( 0.000 2.079 -0.000) 2.079 13.547 ( -0.000 -18.866 0.000) 18.866 14.084 ( -0.000 -7.611 0.000) 7.611 14.594 ( 0.000 1.532 -0.000) 1.532 14.891 ( -0.000 -8.070 0.000) 8.070 16.725 ( -0.000 -0.206 0.000) 0.206 17.700 ( -0.000 -28.027 0.000) 28.027 18.020 ( 0.000 17.842 -0.000) 17.842 19.265 ( 0.000 26.063 -0.000) 26.063 19.554 ( -0.000 -21.468 0.000) 21.468 20.162 ( -0.000 -0.975 0.000) 0.975 22.207 ( 0.000 15.786 -0.000) 15.786 23.329 ( -0.000 -4.074 0.000) 4.074 24.564 ( -0.000 -1.865 0.000) 1.865 25.620 ( -0.000 -18.961 0.000) 18.961 26.709 ( 0.000 3.797 -0.000) 3.797 27.291 ( -0.000 -16.336 0.000) 16.336 28.016 ( -0.000 -1.835 0.000) 1.835 28.650 ( -0.000 -13.469 0.000) 13.469 30.184 ( 0.000 26.627 -0.000) 26.627 30.797 ( 0.000 7.852 -0.000) 7.852 ======================= Grid point 378 (114/125) ======================= q-point: ( 0.31 -0.31 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.861 ( 47.449 11.860 0.000) 48.909 5.091 ( -3.860 -46.035 0.000) 46.197 5.936 ( 3.419 8.310 -0.000) 8.986 6.374 ( -12.681 -8.560 -0.000) 15.299 7.630 ( 2.713 33.756 -0.000) 33.865 8.178 ( -20.398 7.478 -0.000) 21.726 8.516 ( 6.307 13.937 -0.000) 15.298 8.708 ( 2.071 6.289 -0.000) 6.622 9.053 ( -2.073 0.095 -0.000) 2.075 9.086 ( 1.964 12.272 -0.000) 12.429 9.152 ( -14.025 -8.192 -0.000) 16.242 9.376 ( -6.537 -7.400 0.000) 9.874 10.797 ( 22.672 5.649 0.000) 23.365 11.381 ( -3.198 -26.222 0.000) 26.416 13.135 ( -5.939 8.615 -0.000) 10.464 13.243 ( -5.496 -4.405 -0.000) 7.044 13.465 ( 9.688 11.320 -0.000) 14.899 13.857 ( -7.061 -9.227 0.000) 11.619 14.639 ( 1.883 1.391 0.000) 2.341 14.736 ( -2.027 -4.602 0.000) 5.028 16.833 ( 10.933 0.772 0.000) 10.961 17.184 ( -0.916 -21.809 0.000) 21.829 18.485 ( 14.226 12.866 0.000) 19.181 19.045 ( -7.410 -20.524 0.000) 21.821 19.742 ( 1.755 18.934 -0.000) 19.015 20.058 ( -8.656 -1.786 -0.000) 8.838 22.585 ( 1.830 19.889 -0.000) 19.973 23.036 ( -18.402 -3.271 -0.000) 18.690 24.743 ( 17.705 -0.119 0.000) 17.705 25.174 ( -2.094 -21.732 0.000) 21.832 26.830 ( 4.792 3.085 0.000) 5.699 27.020 ( -0.887 -10.419 0.000) 10.457 28.102 ( 10.455 -0.639 0.000) 10.474 28.361 ( 0.181 -15.033 0.000) 15.034 30.627 ( -3.447 20.280 -0.000) 20.571 30.837 ( -10.887 6.782 -0.000) 12.827 ======================= Grid point 385 (115/125) ======================= q-point: ( 0.43 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 329 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.471 ( 0.000 12.485 12.668) 17.787 5.259 ( -0.000 -51.447 10.830) 52.575 5.878 ( 0.000 14.034 4.658) 14.787 6.857 ( 0.000 -4.650 25.355) 25.778 7.534 ( 0.000 30.679 -6.549) 31.370 8.224 ( -0.000 6.625 -13.243) 14.808 8.258 ( 0.000 13.001 -13.529) 18.764 8.287 ( -0.000 -2.433 -34.462) 34.548 9.033 ( 0.000 6.058 8.221) 10.212 9.135 ( 0.000 14.840 0.544) 14.850 9.365 ( -0.000 -13.635 -0.667) 13.651 9.724 ( 0.000 -3.703 15.598) 16.031 10.544 ( 0.000 5.422 1.425) 5.606 11.435 ( -0.000 -21.817 2.642) 21.976 13.289 ( 0.000 3.294 -0.729) 3.373 13.319 ( 0.000 1.616 7.377) 7.552 13.343 ( 0.000 12.809 2.520) 13.054 13.949 ( -0.000 -6.887 1.408) 7.030 14.658 ( -0.000 -4.581 2.472) 5.205 14.701 ( -0.000 -5.740 -5.556) 7.989 16.829 ( 0.000 0.092 10.086) 10.086 17.261 ( -0.000 -20.636 6.808) 21.730 18.286 ( 0.000 12.771 -3.967) 13.373 19.035 ( -0.000 -18.714 -7.687) 20.231 19.661 ( 0.000 17.116 -6.526) 18.318 20.047 ( -0.000 -0.709 -9.397) 9.423 22.605 ( 0.000 16.431 4.921) 17.152 23.434 ( 0.000 -0.128 15.416) 15.417 24.604 ( 0.000 -1.397 7.016) 7.154 25.186 ( -0.000 -19.388 -0.947) 19.411 26.738 ( 0.000 3.561 -4.656) 5.861 27.027 ( -0.000 -10.650 -0.805) 10.681 27.907 ( -0.000 -3.663 -7.372) 8.232 28.354 ( -0.000 -11.049 -0.701) 11.071 30.048 ( -0.000 14.107 -34.090) 36.894 31.566 ( 0.000 11.638 34.783) 36.678 ======================= Grid point 386 (116/125) ======================= q-point: ( 0.43 -0.32 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 328 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.108 ( 17.545 -17.545 8.808) 26.329 4.179 ( 21.028 -21.028 10.902) 31.674 6.108 ( -4.711 4.711 6.319) 9.182 6.781 ( -6.616 6.616 30.060) 31.482 7.956 ( -7.164 7.164 -17.679) 20.377 8.132 ( -5.850 5.850 -21.968) 23.474 8.308 ( 3.164 -3.164 -28.309) 28.660 8.590 ( -6.043 6.043 -6.572) 10.780 8.773 ( -5.707 5.707 -10.668) 13.377 9.183 ( -1.655 1.655 9.085) 9.381 9.528 ( -2.839 2.839 12.385) 13.020 9.596 ( 1.100 -1.100 15.146) 15.225 10.687 ( 10.186 -10.186 -10.528) 17.843 11.139 ( 4.178 -4.178 13.441) 14.683 13.270 ( -4.132 4.132 4.839) 7.588 13.324 ( -1.594 1.594 7.256) 7.599 13.694 ( -3.724 3.724 -0.341) 5.277 13.729 ( -2.201 2.201 1.918) 3.656 14.602 ( 2.819 -2.819 -4.312) 5.873 14.652 ( 3.050 -3.050 -3.225) 5.386 16.913 ( 3.947 -3.947 8.524) 10.189 16.961 ( 6.251 -6.251 9.611) 13.059 18.603 ( 4.089 -4.089 -4.531) 7.346 18.651 ( 2.722 -2.722 -5.846) 7.000 19.942 ( -4.226 4.226 -8.813) 10.649 19.944 ( -4.303 4.303 -8.727) 10.639 22.833 ( -5.947 5.947 -0.851) 8.454 23.352 ( -10.569 10.569 21.150) 25.899 24.748 ( 7.489 -7.489 2.629) 10.912 24.837 ( 9.574 -9.574 6.677) 15.097 26.787 ( -1.160 1.160 -6.172) 6.386 26.912 ( 4.774 -4.774 -0.264) 6.757 27.889 ( 5.538 -5.538 -11.464) 13.884 28.221 ( 4.292 -4.293 4.150) 7.354 30.195 ( -6.964 6.964 -35.860) 37.188 31.684 ( -7.564 7.564 34.958) 36.558 ======================= Grid point 394 (117/125) ======================= q-point: (-0.45 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.978 ( 0.000 5.479 18.701) 19.487 4.471 ( -0.000 -40.750 15.942) 43.757 6.508 ( 0.000 8.298 27.475) 28.701 7.254 ( 0.000 11.708 -12.468) 17.103 7.466 ( -0.000 -0.380 -34.815) 34.817 7.540 ( -0.000 3.163 -27.974) 28.153 7.967 ( -0.000 -15.251 17.254) 23.028 8.437 ( 0.000 23.783 -10.275) 25.908 8.821 ( -0.000 -7.213 -13.574) 15.371 9.330 ( 0.000 1.882 7.990) 8.209 9.662 ( 0.000 9.578 5.378) 10.985 9.805 ( -0.000 -4.176 2.929) 5.101 10.353 ( -0.000 -10.923 -9.819) 14.688 11.463 ( 0.000 -1.161 19.260) 19.295 13.437 ( 0.000 8.031 3.829) 8.897 13.533 ( 0.000 0.247 9.421) 9.425 13.720 ( 0.000 13.331 6.036) 14.634 13.908 ( 0.000 -3.184 6.551) 7.284 14.399 ( -0.000 -8.180 -9.844) 12.800 14.457 ( -0.000 -7.518 -9.748) 12.310 17.115 ( 0.000 0.045 17.438) 17.438 17.201 ( 0.000 -8.657 15.918) 18.120 18.373 ( 0.000 4.856 -6.811) 8.365 18.574 ( -0.000 -11.319 -4.104) 12.040 19.684 ( -0.000 8.214 -15.689) 17.709 19.771 ( -0.000 -0.311 -16.413) 16.416 22.958 ( 0.000 5.418 7.562) 9.303 23.944 ( 0.000 11.498 20.880) 23.836 24.778 ( 0.000 -0.724 11.870) 11.892 24.930 ( -0.000 -11.967 7.706) 14.233 26.656 ( -0.000 1.971 -8.936) 9.151 26.759 ( -0.000 -7.821 -7.806) 11.050 27.602 ( -0.000 -6.024 -9.711) 11.427 28.256 ( -0.000 -2.834 3.124) 4.218 29.577 ( -0.000 5.570 -31.181) 31.675 32.417 ( 0.000 7.600 29.334) 30.303 ======================= Grid point 402 (118/125) ======================= q-point: (-0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.385 ( 0.000 0.000 13.875) 13.875 4.385 ( 0.000 0.000 13.875) 13.875 6.786 ( -0.000 -0.000 -27.677) 27.677 6.786 ( -0.000 -0.000 -27.677) 27.677 6.971 ( -0.000 -0.000 -30.060) 30.060 7.285 ( 0.000 0.000 38.563) 38.563 8.362 ( 0.000 0.000 19.699) 19.699 8.402 ( -0.000 -0.000 -20.719) 20.719 8.402 ( -0.000 -0.000 -20.719) 20.719 9.400 ( 0.000 0.000 1.591) 1.591 9.819 ( 0.000 0.000 2.353) 2.353 9.819 ( 0.000 0.000 2.353) 2.353 10.029 ( -0.000 -0.000 -8.942) 8.942 11.901 ( 0.000 0.000 22.110) 22.110 13.631 ( 0.000 0.000 1.319) 1.319 13.631 ( 0.000 0.000 1.319) 1.319 14.018 ( -0.000 -0.000 -10.774) 10.774 14.083 ( -0.000 -0.000 -14.431) 14.431 14.117 ( 0.000 0.000 14.379) 14.379 14.117 ( 0.000 0.000 14.379) 14.379 17.507 ( 0.000 0.000 20.491) 20.491 17.507 ( 0.000 0.000 20.491) 20.491 18.129 ( -0.000 -0.000 -12.634) 12.634 18.570 ( 0.000 0.000 7.445) 7.445 19.398 ( -0.000 -0.000 -19.338) 19.338 19.398 ( -0.000 -0.000 -19.338) 19.338 23.135 ( 0.000 0.000 4.719) 4.719 24.483 ( 0.000 0.000 14.247) 14.247 25.035 ( 0.000 0.000 13.693) 13.693 25.035 ( 0.000 0.000 13.693) 13.693 26.464 ( -0.000 -0.000 -11.609) 11.609 26.464 ( -0.000 -0.000 -11.609) 11.609 27.383 ( -0.000 -0.000 -3.667) 3.667 28.311 ( 0.000 0.000 4.697) 4.697 29.048 ( -0.000 -0.000 -25.449) 25.449 33.023 ( 0.000 0.000 22.448) 22.448 ======================= Grid point 454 (119/125) ======================= q-point: ( 0.37 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.339 ( 0.000 13.219 -0.000) 13.219 5.128 ( -0.000 -41.406 0.000) 41.406 5.905 ( 0.000 3.913 -0.000) 3.913 6.505 ( -0.000 -8.120 0.000) 8.120 7.600 ( 0.000 35.843 -0.000) 35.843 8.424 ( 0.000 17.433 -0.000) 17.433 8.444 ( 0.000 13.415 -0.000) 13.415 8.638 ( 0.000 0.250 -0.000) 0.250 9.059 ( 0.000 14.906 -0.000) 14.906 9.079 ( -0.000 -2.474 0.000) 2.474 9.383 ( -0.000 -0.929 0.000) 0.929 9.402 ( -0.000 -20.745 0.000) 20.745 10.528 ( 0.000 9.006 -0.000) 9.006 11.415 ( -0.000 -26.080 0.000) 26.080 13.244 ( 0.000 1.474 -0.000) 1.474 13.295 ( -0.000 -6.335 0.000) 6.335 13.325 ( 0.000 18.340 -0.000) 18.340 13.935 ( -0.000 -6.988 0.000) 6.988 14.619 ( 0.000 1.064 -0.000) 1.064 14.758 ( -0.000 -5.487 0.000) 5.487 16.725 ( 0.000 0.109 -0.000) 0.109 17.194 ( -0.000 -22.029 0.000) 22.029 18.332 ( 0.000 13.101 -0.000) 13.101 19.121 ( -0.000 -21.163 0.000) 21.163 19.725 ( 0.000 19.476 -0.000) 19.476 20.144 ( -0.000 -0.755 0.000) 0.755 22.567 ( 0.000 19.919 -0.000) 19.919 23.255 ( -0.000 -3.181 0.000) 3.181 24.531 ( -0.000 -1.390 0.000) 1.390 25.197 ( -0.000 -22.960 0.000) 22.960 26.786 ( 0.000 3.687 -0.000) 3.687 27.029 ( -0.000 -9.724 0.000) 9.724 27.991 ( -0.000 -0.743 0.000) 0.743 28.360 ( -0.000 -14.882 0.000) 14.882 30.662 ( 0.000 20.607 -0.000) 20.607 30.947 ( 0.000 6.820 -0.000) 6.820 ======================= Grid point 455 (120/125) ======================= q-point: ( 0.37 -0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.040 ( -5.988 -45.883 0.000) 46.272 4.040 ( 45.883 5.988 0.000) 46.272 6.243 ( -8.161 0.627 0.000) 8.185 6.243 ( -0.627 8.161 0.000) 8.185 8.239 ( -23.892 2.793 -0.000) 24.054 8.239 ( -2.793 23.892 -0.000) 24.054 8.720 ( -3.200 -3.535 0.000) 4.768 8.720 ( 3.535 3.200 0.000) 4.768 9.031 ( 0.362 -0.729 0.000) 0.814 9.031 ( 0.729 -0.362 0.000) 0.814 9.300 ( -7.056 -1.674 -0.000) 7.252 9.300 ( 1.674 7.056 -0.000) 7.252 10.900 ( -1.016 -17.203 0.000) 17.233 10.900 ( 17.203 1.016 0.000) 17.233 13.234 ( -2.266 2.232 -0.000) 3.180 13.234 ( -2.232 2.266 -0.000) 3.180 13.705 ( -10.477 -5.743 -0.000) 11.948 13.705 ( 5.743 10.477 -0.000) 11.948 14.663 ( -0.407 -2.193 0.000) 2.231 14.663 ( 2.193 0.407 0.000) 2.231 16.845 ( -0.247 -11.517 0.000) 11.520 16.845 ( 11.517 0.247 0.000) 11.520 18.685 ( -6.665 -13.980 0.000) 15.487 18.685 ( 13.980 6.665 0.000) 15.487 20.033 ( -9.927 -0.789 -0.000) 9.958 20.033 ( 0.789 9.927 -0.000) 9.958 22.985 ( -14.410 2.429 0.000) 14.613 22.985 ( -2.429 14.410 0.000) 14.613 24.743 ( 0.146 -19.467 0.000) 19.468 24.743 ( 19.467 -0.146 0.000) 19.468 26.881 ( -0.972 -2.874 0.000) 3.034 26.881 ( 2.874 0.972 0.000) 3.034 28.095 ( 2.565 -8.051 0.000) 8.450 28.095 ( 8.051 -2.565 0.000) 8.450 30.945 ( -7.824 7.127 0.000) 10.583 30.945 ( -7.127 7.824 0.000) 10.583 ======================= Grid point 463 (121/125) ======================= q-point: ( 0.49 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.659 ( 0.000 6.318 11.694) 13.292 4.203 ( -0.000 -44.292 9.739) 45.350 6.142 ( 0.000 7.632 6.850) 10.255 6.868 ( 0.000 4.316 33.084) 33.364 7.990 ( 0.000 14.044 -20.743) 25.050 8.236 ( -0.000 -3.121 -27.358) 27.535 8.238 ( -0.000 -2.598 -34.123) 34.221 8.586 ( 0.000 20.249 -4.901) 20.834 9.017 ( -0.000 -10.029 -5.944) 11.658 9.123 ( 0.000 1.268 11.099) 11.171 9.489 ( 0.000 9.837 12.099) 15.593 9.639 ( 0.000 -4.327 14.134) 14.782 10.547 ( -0.000 -5.359 -9.075) 10.539 11.120 ( 0.000 -8.250 14.171) 16.397 13.317 ( 0.000 2.570 5.748) 6.296 13.343 ( 0.000 0.787 7.478) 7.519 13.654 ( 0.000 12.796 1.283) 12.861 13.835 ( -0.000 -4.180 1.724) 4.522 14.572 ( -0.000 -3.422 -6.271) 7.144 14.617 ( -0.000 -3.177 -5.375) 6.243 16.832 ( 0.000 0.126 10.033) 10.034 16.942 ( -0.000 -10.890 9.056) 14.164 18.479 ( 0.000 6.214 -4.417) 7.624 18.699 ( -0.000 -13.009 -5.575) 14.153 19.935 ( 0.000 9.608 -8.732) 12.983 20.036 ( -0.000 -0.389 -9.325) 9.333 22.882 ( 0.000 9.642 -1.314) 9.731 23.505 ( 0.000 7.448 21.234) 22.503 24.583 ( 0.000 -0.739 7.014) 7.052 24.797 ( -0.000 -18.230 4.954) 18.891 26.798 ( -0.000 2.210 -4.873) 5.351 26.868 ( -0.000 -5.053 -3.322) 6.047 27.823 ( -0.000 -4.440 -11.045) 11.904 28.183 ( -0.000 -5.410 4.505) 7.040 30.265 ( -0.000 7.376 -36.317) 37.059 31.762 ( 0.000 7.323 35.021) 35.778 ======================= Grid point 471 (122/125) ======================= q-point: (-0.39 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.033 ( 0.000 0.000 18.191) 18.191 4.033 ( 0.000 0.000 18.191) 18.191 6.581 ( 0.000 0.000 28.750) 28.750 7.459 ( -0.000 -0.000 -36.629) 36.629 7.459 ( -0.000 -0.000 -36.629) 36.629 7.569 ( -0.000 -0.000 -29.060) 29.060 7.732 ( 0.000 0.000 38.908) 38.908 8.743 ( -0.000 -0.000 -12.518) 12.518 8.743 ( -0.000 -0.000 -12.518) 12.518 9.301 ( 0.000 0.000 8.472) 8.472 9.761 ( 0.000 0.000 4.514) 4.514 9.761 ( 0.000 0.000 4.514) 4.514 10.226 ( -0.000 -0.000 -10.554) 10.554 11.459 ( 0.000 0.000 21.248) 21.248 13.534 ( 0.000 0.000 8.528) 8.528 13.534 ( 0.000 0.000 8.528) 8.528 13.877 ( 0.000 0.000 7.734) 7.734 13.877 ( 0.000 0.000 7.734) 7.734 14.294 ( -0.000 -0.000 -14.284) 14.284 14.374 ( -0.000 -0.000 -13.178) 13.178 17.115 ( 0.000 0.000 17.379) 17.379 17.115 ( 0.000 0.000 17.379) 17.379 18.393 ( -0.000 -0.000 -12.510) 12.510 18.481 ( 0.000 0.000 1.191) 1.191 19.768 ( -0.000 -0.000 -16.360) 16.360 19.768 ( -0.000 -0.000 -16.360) 16.360 23.008 ( 0.000 0.000 5.963) 5.963 24.107 ( 0.000 0.000 22.236) 22.236 24.771 ( 0.000 0.000 11.889) 11.889 24.771 ( 0.000 0.000 11.889) 11.889 26.677 ( -0.000 -0.000 -9.091) 9.091 26.677 ( -0.000 -0.000 -9.091) 9.091 27.537 ( -0.000 -0.000 -10.529) 10.529 28.228 ( 0.000 0.000 3.969) 3.969 29.635 ( -0.000 -0.000 -32.371) 32.371 32.495 ( 0.000 0.000 29.629) 29.629 ======================= Grid point 533 (123/125) ======================= q-point: ( 0.44 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.537 ( 0.000 6.644 -0.000) 6.644 4.101 ( -0.000 -45.530 0.000) 45.530 6.198 ( 0.000 13.453 -0.000) 13.453 6.380 ( -0.000 -4.265 0.000) 4.265 8.243 ( 0.000 27.399 -0.000) 27.399 8.611 ( 0.000 2.817 -0.000) 2.817 8.645 ( 0.000 0.356 -0.000) 0.356 8.652 ( 0.000 6.526 -0.000) 6.526 9.021 ( -0.000 -3.336 0.000) 3.336 9.075 ( -0.000 -10.826 0.000) 10.826 9.285 ( 0.000 7.599 -0.000) 7.599 9.367 ( -0.000 -0.592 0.000) 0.592 10.673 ( 0.000 5.219 -0.000) 5.219 10.943 ( -0.000 -19.562 0.000) 19.562 13.256 ( 0.000 0.882 -0.000) 0.882 13.266 ( 0.000 0.744 -0.000) 0.744 13.643 ( 0.000 12.371 -0.000) 12.371 13.819 ( -0.000 -4.300 0.000) 4.300 14.635 ( 0.000 0.456 -0.000) 0.456 14.671 ( -0.000 -3.154 0.000) 3.154 16.728 ( 0.000 0.150 -0.000) 0.150 16.849 ( -0.000 -11.929 0.000) 11.929 18.534 ( 0.000 6.930 -0.000) 6.930 18.754 ( -0.000 -14.239 0.000) 14.239 20.025 ( 0.000 10.269 -0.000) 10.269 20.132 ( -0.000 -0.413 0.000) 0.413 22.968 ( 0.000 18.667 -0.000) 18.667 23.207 ( -0.000 -1.565 0.000) 1.565 24.510 ( -0.000 -0.739 0.000) 0.739 24.745 ( -0.000 -20.526 0.000) 20.526 26.848 ( 0.000 2.298 -0.000) 2.298 26.901 ( -0.000 -3.435 0.000) 3.435 27.983 ( -0.000 -0.122 0.000) 0.122 28.095 ( -0.000 -10.538 0.000) 10.538 30.984 ( 0.000 11.228 -0.000) 11.228 31.057 ( 0.000 3.952 -0.000) 3.952 ======================= Grid point 541 (124/125) ======================= q-point: ( 0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.723 ( 0.000 0.000 11.395) 11.395 3.723 ( 0.000 0.000 11.395) 11.395 6.207 ( 0.000 0.000 6.749) 6.749 6.931 ( 0.000 0.000 37.267) 37.267 8.139 ( -0.000 -0.000 -27.090) 27.090 8.189 ( -0.000 -0.000 -33.481) 33.481 8.189 ( -0.000 -0.000 -33.481) 33.481 8.915 ( -0.000 -0.000 -5.170) 5.170 8.915 ( -0.000 -0.000 -5.170) 5.170 9.051 ( 0.000 0.000 16.332) 16.332 9.588 ( 0.000 0.000 13.042) 13.042 9.588 ( 0.000 0.000 13.042) 13.042 10.456 ( -0.000 -0.000 -12.252) 12.252 11.058 ( 0.000 0.000 18.203) 18.203 13.351 ( 0.000 0.000 7.465) 7.465 13.351 ( 0.000 0.000 7.465) 7.465 13.792 ( 0.000 0.000 1.903) 1.903 13.792 ( 0.000 0.000 1.903) 1.903 14.535 ( -0.000 -0.000 -8.868) 8.868 14.581 ( -0.000 -0.000 -6.803) 6.803 16.833 ( 0.000 0.000 10.005) 10.005 16.833 ( 0.000 0.000 10.005) 10.005 18.517 ( -0.000 -0.000 -4.152) 4.152 18.585 ( -0.000 -0.000 -5.457) 5.457 20.032 ( -0.000 -0.000 -9.300) 9.300 20.032 ( -0.000 -0.000 -9.300) 9.300 22.972 ( -0.000 -0.000 -3.951) 3.951 23.626 ( 0.000 0.000 24.135) 24.135 24.575 ( 0.000 0.000 7.015) 7.015 24.575 ( 0.000 0.000 7.015) 7.015 26.820 ( -0.000 -0.000 -4.962) 4.962 26.820 ( -0.000 -0.000 -4.962) 4.962 27.769 ( -0.000 -0.000 -11.612) 11.612 28.133 ( 0.000 0.000 5.845) 5.845 30.339 ( -0.000 -0.000 -36.807) 36.807 31.838 ( 0.000 0.000 35.073) 35.073 ======================= Grid point 616 (125/125) ======================= q-point: (-0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.604 ( 0.000 0.000 -0.000) 0.000 3.604 ( 0.000 0.000 -0.000) 0.000 6.337 ( 0.000 0.000 0.000) 0.000 6.337 ( -0.000 0.000 0.000) 0.000 8.619 ( 0.000 0.000 -0.000) 0.000 8.619 ( 0.000 0.000 -0.000) 0.000 8.649 ( 0.000 -0.000 0.000) 0.000 8.649 ( -0.000 -0.000 0.000) 0.000 8.975 ( 0.000 0.000 -0.000) 0.000 8.975 ( 0.000 0.000 -0.000) 0.000 9.361 ( 0.000 0.000 -0.000) 0.000 9.361 ( 0.000 0.000 -0.000) 0.000 10.726 ( 0.000 0.000 0.000) 0.000 10.726 ( -0.000 0.000 0.000) 0.000 13.274 ( 0.000 0.000 -0.000) 0.000 13.274 ( 0.000 0.000 -0.000) 0.000 13.774 ( 0.000 0.000 -0.000) 0.000 13.774 ( 0.000 0.000 -0.000) 0.000 14.638 ( 0.000 0.000 0.000) 0.000 14.638 ( -0.000 0.000 0.000) 0.000 16.729 ( 0.000 0.000 -0.000) 0.000 16.729 ( 0.000 0.000 -0.000) 0.000 18.603 ( 0.000 0.000 0.000) 0.000 18.603 ( -0.000 0.000 0.000) 0.000 20.128 ( 0.000 0.000 -0.000) 0.000 20.128 ( 0.000 0.000 -0.000) 0.000 23.192 ( 0.000 0.000 0.000) 0.000 23.192 ( -0.000 0.000 0.000) 0.000 24.502 ( 0.000 0.000 -0.000) 0.000 24.502 ( 0.000 0.000 -0.000) 0.000 26.871 ( 0.000 0.000 -0.000) 0.000 26.871 ( 0.000 0.000 -0.000) 0.000 27.982 ( 0.000 0.000 0.000) 0.000 27.982 ( -0.000 0.000 0.000) 0.000 31.098 ( 0.000 0.000 0.000) 0.000 31.098 ( -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 3/41472 10.0 45277.187 45277.187 12294.672 -0.000 0.000 0.000 3/41472 20.0 23347.720 23347.720 27217.497 -0.000 0.000 0.000 3/41472 30.0 9336.932 9336.932 12190.806 -0.000 0.000 0.000 3/41472 40.0 3934.147 3934.147 4743.175 -0.000 0.000 0.000 3/41472 50.0 2032.825 2032.825 2317.832 -0.000 0.000 0.000 3/41472 60.0 1233.571 1233.571 1377.359 -0.000 0.000 0.000 3/41472 70.0 825.838 825.838 920.679 -0.000 0.000 0.000 3/41472 80.0 590.120 590.120 662.139 -0.000 0.000 0.000 3/41472 90.0 442.673 442.673 501.138 -0.000 0.000 0.000 3/41472 100.0 345.108 345.108 394.254 -0.000 0.000 0.000 3/41472 110.0 277.609 277.609 319.813 -0.000 0.000 0.000 3/41472 120.0 229.140 229.140 265.933 -0.000 0.000 0.000 3/41472 130.0 193.210 193.210 225.665 -0.000 0.000 0.000 3/41472 140.0 165.839 165.839 194.743 -0.000 0.000 0.000 3/41472 150.0 144.489 144.489 170.442 -0.000 0.000 0.000 3/41472 160.0 127.492 127.492 150.961 -0.000 0.000 0.000 3/41472 170.0 113.719 113.719 135.072 -0.000 0.000 0.000 3/41472 180.0 102.384 102.384 121.921 -0.000 0.000 0.000 3/41472 190.0 92.928 92.928 110.892 -0.000 0.000 0.000 3/41472 200.0 84.946 84.946 101.538 -0.000 0.000 0.000 3/41472 210.0 78.137 78.137 93.524 -0.000 0.000 0.000 3/41472 220.0 72.274 72.274 86.598 -0.000 0.000 0.000 3/41472 230.0 67.182 67.182 80.563 -0.000 0.000 0.000 3/41472 240.0 62.727 62.727 75.267 -0.000 0.000 0.000 3/41472 250.0 58.802 58.802 70.590 -0.000 0.000 0.000 3/41472 260.0 55.322 55.322 66.434 -0.000 0.000 0.000 3/41472 270.0 52.220 52.220 62.722 -0.000 0.000 0.000 3/41472 280.0 49.439 49.439 59.390 -0.000 0.000 0.000 3/41472 290.0 46.934 46.934 56.385 -0.000 0.000 0.000 3/41472 300.0 44.667 44.667 53.664 -0.000 0.000 0.000 3/41472 310.0 42.608 42.608 51.189 -0.000 0.000 0.000 3/41472 320.0 40.730 40.730 48.931 -0.000 0.000 0.000 3/41472 330.0 39.011 39.011 46.862 -0.000 0.000 0.000 3/41472 340.0 37.432 37.432 44.962 -0.000 0.000 0.000 3/41472 350.0 35.977 35.977 43.210 -0.000 0.000 0.000 3/41472 360.0 34.633 34.633 41.591 -0.000 0.000 0.000 3/41472 370.0 33.387 33.387 40.091 -0.000 0.000 0.000 3/41472 380.0 32.229 32.229 38.697 -0.000 0.000 0.000 3/41472 390.0 31.151 31.151 37.399 -0.000 0.000 0.000 3/41472 400.0 30.144 30.144 36.187 -0.000 0.000 0.000 3/41472 410.0 29.202 29.202 35.053 -0.000 0.000 0.000 3/41472 420.0 28.319 28.319 33.990 -0.000 0.000 0.000 3/41472 430.0 27.489 27.489 32.992 -0.000 0.000 0.000 3/41472 440.0 26.708 26.708 32.052 -0.000 0.000 0.000 3/41472 450.0 25.972 25.972 31.167 -0.000 0.000 0.000 3/41472 460.0 25.276 25.276 30.330 -0.000 0.000 0.000 3/41472 470.0 24.619 24.619 29.539 -0.000 0.000 0.000 3/41472 480.0 23.995 23.995 28.790 -0.000 0.000 0.000 3/41472 490.0 23.404 23.404 28.079 -0.000 0.000 0.000 3/41472 500.0 22.842 22.842 27.404 -0.000 0.000 0.000 3/41472 510.0 22.308 22.308 26.762 -0.000 0.000 0.000 3/41472 520.0 21.799 21.799 26.151 -0.000 0.000 0.000 3/41472 530.0 21.313 21.313 25.568 -0.000 0.000 0.000 3/41472 540.0 20.850 20.850 25.012 -0.000 0.000 0.000 3/41472 550.0 20.407 20.407 24.480 -0.000 0.000 0.000 3/41472 560.0 19.983 19.983 23.972 -0.000 0.000 0.000 3/41472 570.0 19.577 19.577 23.484 -0.000 0.000 0.000 3/41472 580.0 19.188 19.188 23.018 -0.000 0.000 0.000 3/41472 590.0 18.815 18.815 22.570 -0.000 0.000 0.000 3/41472 600.0 18.456 18.456 22.140 -0.000 0.000 0.000 3/41472 610.0 18.112 18.112 21.727 -0.000 0.000 0.000 3/41472 620.0 17.780 17.780 21.329 -0.000 0.000 0.000 3/41472 630.0 17.461 17.461 20.947 -0.000 0.000 0.000 3/41472 640.0 17.154 17.154 20.578 -0.000 0.000 0.000 3/41472 650.0 16.857 16.857 20.223 -0.000 0.000 0.000 3/41472 660.0 16.571 16.571 19.880 -0.000 0.000 0.000 3/41472 670.0 16.295 16.295 19.549 -0.000 0.000 0.000 3/41472 680.0 16.029 16.029 19.230 -0.000 0.000 0.000 3/41472 690.0 15.771 15.771 18.921 -0.000 0.000 0.000 3/41472 700.0 15.522 15.522 18.622 -0.000 0.000 0.000 3/41472 710.0 15.280 15.280 18.333 -0.000 0.000 0.000 3/41472 720.0 15.047 15.047 18.053 -0.000 0.000 0.000 3/41472 730.0 14.820 14.820 17.782 -0.000 0.000 0.000 3/41472 740.0 14.601 14.601 17.519 -0.000 0.000 0.000 3/41472 750.0 14.388 14.388 17.264 -0.000 0.000 0.000 3/41472 760.0 14.182 14.182 17.017 -0.000 0.000 0.000 3/41472 770.0 13.981 13.981 16.777 -0.000 0.000 0.000 3/41472 780.0 13.787 13.787 16.544 -0.000 0.000 0.000 3/41472 790.0 13.598 13.598 16.317 -0.000 0.000 0.000 3/41472 800.0 13.414 13.414 16.097 -0.000 0.000 0.000 3/41472 810.0 13.235 13.235 15.883 -0.000 0.000 0.000 3/41472 820.0 13.061 13.061 15.674 -0.000 0.000 0.000 3/41472 830.0 12.892 12.892 15.471 -0.000 0.000 0.000 3/41472 840.0 12.727 12.727 15.274 -0.000 0.000 0.000 3/41472 850.0 12.566 12.566 15.082 -0.000 0.000 0.000 3/41472 860.0 12.410 12.410 14.894 -0.000 0.000 0.000 3/41472 870.0 12.257 12.257 14.712 -0.000 0.000 0.000 3/41472 880.0 12.108 12.108 14.534 -0.000 0.000 0.000 3/41472 890.0 11.963 11.963 14.360 -0.000 0.000 0.000 3/41472 900.0 11.822 11.822 14.190 -0.000 0.000 0.000 3/41472 910.0 11.684 11.684 14.025 -0.000 0.000 0.000 3/41472 920.0 11.549 11.549 13.864 -0.000 0.000 0.000 3/41472 930.0 11.417 11.417 13.706 -0.000 0.000 0.000 3/41472 940.0 11.289 11.289 13.552 -0.000 0.000 0.000 3/41472 950.0 11.163 11.163 13.401 -0.000 0.000 0.000 3/41472 960.0 11.040 11.040 13.254 -0.000 0.000 0.000 3/41472 970.0 10.920 10.920 13.110 -0.000 0.000 0.000 3/41472 980.0 10.803 10.803 12.970 -0.000 0.000 0.000 3/41472 990.0 10.688 10.688 12.832 -0.000 0.000 0.000 3/41472 1000.0 10.575 10.575 12.697 -0.000 0.000 0.000 3/41472 Thermal conductivity related properties were written into "kappa-m18144.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:58:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|