----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 20:41:49]------------------------- 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 -3.441091485000000 3.441091485000000 3.003103245000000 b 3.441091485000000 -3.441091485000000 3.003103245000000 c 3.441091485000000 3.441091485000000 -3.003103245000000 Atomic positions (fractional): *1 O 0.16104966450257 0.33672772704748 0.17567806254491 15.999 2 O 0.73537160195767 0.41104966450257 0.32432193745509 15.999 3 O 0.08672772704748 0.41104966450257 0.67567806254491 15.999 4 O 0.16104966450257 0.98537160195767 0.82432193745509 15.999 5 O 0.01462839804233 0.83895033549743 0.17567806254491 15.999 6 O 0.58895033549743 0.91327227295252 0.32432193745509 15.999 7 O 0.58895033549743 0.26462839804233 0.67567806254491 15.999 8 O 0.66327227295252 0.83895033549743 0.82432193745509 15.999 *9 P 0.75000000000000 0.25000000000000 0.50000000000000 30.974 10 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 *11 Y 0.50000000000000 0.50000000000000 0.00000000000000 88.906 12 Y 0.25000000000000 0.75000000000000 0.50000000000000 88.906 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.882182970000001 0.000000000000000 0.000000000000000 b 0.000000000000000 6.882182970000001 0.000000000000000 c 0.000000000000000 0.000000000000000 6.006206490000000 Atomic positions (fractional): *1 O 0.67567806254491 0.50000000000000 0.66104966450257 15.999 > 1 2 O 0.00000000000000 0.32432193745509 0.41104966450257 15.999 > 2 3 O 0.50000000000000 0.17567806254491 0.91104966450257 15.999 > 3 4 O 0.32432193745509 0.50000000000000 0.66104966450257 15.999 > 4 5 O 0.00000000000000 0.17567806254491 0.83895033549743 15.999 > 5 6 O 0.32432193745509 0.00000000000000 0.58895033549743 15.999 > 6 7 O 0.17567806254491 0.50000000000000 0.08895033549743 15.999 > 7 8 O 0.00000000000000 0.82432193745509 0.83895033549743 15.999 > 8 9 O 0.17567806254491 0.00000000000000 0.16104966450257 15.999 > 1 10 O 0.50000000000000 0.82432193745509 0.91104966450257 15.999 > 2 11 O 0.00000000000000 0.67567806254491 0.41104966450257 15.999 > 3 12 O 0.82432193745509 0.00000000000000 0.16104966450257 15.999 > 4 13 O 0.50000000000000 0.67567806254491 0.33895033549743 15.999 > 5 14 O 0.82432193745509 0.50000000000000 0.08895033549743 15.999 > 6 15 O 0.67567806254491 0.00000000000000 0.58895033549743 15.999 > 7 16 O 0.50000000000000 0.32432193745509 0.33895033549743 15.999 > 8 *17 P 0.50000000000000 0.00000000000000 0.75000000000000 30.974 > 9 18 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 > 10 19 P 0.00000000000000 0.50000000000000 0.25000000000000 30.974 > 9 20 P 0.50000000000000 0.50000000000000 0.50000000000000 30.974 > 10 *21 Y 0.00000000000000 0.00000000000000 0.50000000000000 88.906 > 11 22 Y 0.00000000000000 0.50000000000000 0.75000000000000 88.906 > 12 23 Y 0.50000000000000 0.50000000000000 0.00000000000000 88.906 > 11 24 Y 0.50000000000000 0.00000000000000 0.25000000000000 88.906 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 6.882182970000001 0.000000000000000 0.000000000000000 b 0.000000000000000 6.882182970000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.012412980000001 Atomic positions (fractional): *1 O 0.67567806254491 0.50000000000000 0.33052483225129 15.999 > 1 2 O 0.67567806254491 0.50000000000000 0.83052483225129 15.999 > 1 3 O 0.00000000000000 0.32432193745509 0.20552483225129 15.999 > 2 4 O 0.00000000000000 0.32432193745509 0.70552483225129 15.999 > 2 5 O 0.50000000000000 0.17567806254491 0.45552483225129 15.999 > 3 6 O 0.50000000000000 0.17567806254491 0.95552483225129 15.999 > 3 7 O 0.32432193745509 0.50000000000000 0.33052483225129 15.999 > 4 8 O 0.32432193745509 0.50000000000000 0.83052483225129 15.999 > 4 9 O 0.00000000000000 0.17567806254491 0.41947516774871 15.999 > 5 10 O 0.00000000000000 0.17567806254491 0.91947516774871 15.999 > 5 11 O 0.32432193745509 0.00000000000000 0.29447516774871 15.999 > 6 12 O 0.32432193745509 0.00000000000000 0.79447516774871 15.999 > 6 13 O 0.17567806254491 0.50000000000000 0.04447516774871 15.999 > 7 14 O 0.17567806254491 0.50000000000000 0.54447516774871 15.999 > 7 15 O 0.00000000000000 0.82432193745509 0.41947516774871 15.999 > 8 16 O 0.00000000000000 0.82432193745509 0.91947516774871 15.999 > 8 17 O 0.17567806254491 0.00000000000000 0.08052483225129 15.999 > 1 18 O 0.17567806254491 0.00000000000000 0.58052483225129 15.999 > 1 19 O 0.50000000000000 0.82432193745509 0.45552483225129 15.999 > 2 20 O 0.50000000000000 0.82432193745509 0.95552483225129 15.999 > 2 21 O 0.00000000000000 0.67567806254491 0.20552483225129 15.999 > 3 22 O 0.00000000000000 0.67567806254491 0.70552483225129 15.999 > 3 23 O 0.82432193745509 0.00000000000000 0.08052483225129 15.999 > 4 24 O 0.82432193745509 0.00000000000000 0.58052483225129 15.999 > 4 25 O 0.50000000000000 0.67567806254491 0.16947516774871 15.999 > 5 26 O 0.50000000000000 0.67567806254491 0.66947516774871 15.999 > 5 27 O 0.82432193745509 0.50000000000000 0.04447516774871 15.999 > 6 28 O 0.82432193745509 0.50000000000000 0.54447516774871 15.999 > 6 29 O 0.67567806254491 0.00000000000000 0.29447516774871 15.999 > 7 30 O 0.67567806254491 0.00000000000000 0.79447516774871 15.999 > 7 31 O 0.50000000000000 0.32432193745509 0.16947516774871 15.999 > 8 32 O 0.50000000000000 0.32432193745509 0.66947516774871 15.999 > 8 *33 P 0.50000000000000 0.00000000000000 0.37500000000000 30.974 > 9 34 P 0.50000000000000 0.00000000000000 0.87500000000000 30.974 > 9 35 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 > 10 36 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 > 10 37 P 0.00000000000000 0.50000000000000 0.12500000000000 30.974 > 9 38 P 0.00000000000000 0.50000000000000 0.62500000000000 30.974 > 9 39 P 0.50000000000000 0.50000000000000 0.25000000000000 30.974 > 10 40 P 0.50000000000000 0.50000000000000 0.75000000000000 30.974 > 10 *41 Y 0.00000000000000 0.00000000000000 0.25000000000000 88.906 > 11 42 Y 0.00000000000000 0.00000000000000 0.75000000000000 88.906 > 11 43 Y 0.00000000000000 0.50000000000000 0.37500000000000 88.906 > 12 44 Y 0.00000000000000 0.50000000000000 0.87500000000000 88.906 > 12 45 Y 0.50000000000000 0.50000000000000 0.00000000000000 88.906 > 11 46 Y 0.50000000000000 0.50000000000000 0.50000000000000 88.906 > 11 47 Y 0.50000000000000 0.00000000000000 0.12500000000000 88.906 > 12 48 Y 0.50000000000000 0.00000000000000 0.62500000000000 88.906 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2110331 0.0000000 0.0000000 0.0000000 3.2110331 0.0000000 0.0000000 0.0000000 3.6189805 -------------------------- Born effective charges -------------------------- 1 O -2.5594669 0.0000000 -0.5393210 0.0000000 -1.0241340 0.0000000 -0.4838230 0.0000000 -2.1417544 2 O -1.0241340 0.0000000 0.0000000 0.0000000 -2.5594669 0.5393210 0.0000000 0.4838230 -2.1417544 3 O -1.0241340 0.0000000 0.0000000 0.0000000 -2.5594669 -0.5393210 0.0000000 -0.4838230 -2.1417544 4 O -2.5594669 0.0000000 0.5393210 0.0000000 -1.0241340 0.0000000 0.4838230 0.0000000 -2.1417544 5 O -1.0241340 0.0000000 0.0000000 0.0000000 -2.5594669 0.5393210 0.0000000 0.4838230 -2.1417544 6 O -2.5594669 0.0000000 -0.5393210 0.0000000 -1.0241340 0.0000000 -0.4838230 0.0000000 -2.1417544 7 O -2.5594669 0.0000000 0.5393210 0.0000000 -1.0241340 0.0000000 0.4838230 0.0000000 -2.1417544 8 O -1.0241340 0.0000000 0.0000000 0.0000000 -2.5594669 -0.5393210 0.0000000 -0.4838230 -2.1417544 9 P 3.3414424 0.0000000 0.0000000 0.0000000 3.3414424 0.0000000 0.0000000 0.0000000 4.3951481 10 P 3.3414424 0.0000000 0.0000000 0.0000000 3.3414424 0.0000000 0.0000000 0.0000000 4.3951481 11 Y 3.8257595 0.0000000 0.0000000 0.0000000 3.8257595 0.0000000 0.0000000 0.0000000 4.1718694 12 Y 3.8257595 0.0000000 0.0000000 0.0000000 3.8257595 0.0000000 0.0000000 0.0000000 4.1718694 ---------------------------------------------------------------------------- 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: 0.063 Solver_block: 160 / 160 - Time: 0.027 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.093 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) 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 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 20:41:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:41:53]------------------------- 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 -3.441091485000000 3.441091485000000 3.003103245000000 b 3.441091485000000 -3.441091485000000 3.003103245000000 c 3.441091485000000 3.441091485000000 -3.003103245000000 Atomic positions (fractional): 1 O 0.16104966450257 0.33672772704748 0.17567806254491 15.999 2 O 0.73537160195767 0.41104966450257 0.32432193745509 15.999 3 O 0.08672772704748 0.41104966450257 0.67567806254491 15.999 4 O 0.16104966450257 0.98537160195767 0.82432193745509 15.999 5 O 0.01462839804233 0.83895033549743 0.17567806254491 15.999 6 O 0.58895033549743 0.91327227295252 0.32432193745509 15.999 7 O 0.58895033549743 0.26462839804233 0.67567806254491 15.999 8 O 0.66327227295252 0.83895033549743 0.82432193745509 15.999 9 P 0.75000000000000 0.25000000000000 0.50000000000000 30.974 10 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 11 Y 0.50000000000000 0.50000000000000 0.00000000000000 88.906 12 Y 0.25000000000000 0.75000000000000 0.50000000000000 88.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 6.882182970000001 0.000000000000000 0.000000000000000 b 0.000000000000000 6.882182970000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.012412980000001 Atomic positions (fractional): 1 O 0.67567806254491 0.50000000000000 0.33052483225129 15.999 > 1 2 O 0.67567806254491 0.50000000000000 0.83052483225129 15.999 > 1 3 O 0.00000000000000 0.32432193745509 0.20552483225129 15.999 > 3 4 O 0.00000000000000 0.32432193745509 0.70552483225129 15.999 > 3 5 O 0.50000000000000 0.17567806254491 0.45552483225129 15.999 > 5 6 O 0.50000000000000 0.17567806254491 0.95552483225129 15.999 > 5 7 O 0.32432193745509 0.50000000000000 0.33052483225129 15.999 > 7 8 O 0.32432193745509 0.50000000000000 0.83052483225129 15.999 > 7 9 O 0.00000000000000 0.17567806254491 0.41947516774871 15.999 > 9 10 O 0.00000000000000 0.17567806254491 0.91947516774871 15.999 > 9 11 O 0.32432193745509 0.00000000000000 0.29447516774871 15.999 > 11 12 O 0.32432193745509 0.00000000000000 0.79447516774871 15.999 > 11 13 O 0.17567806254491 0.50000000000000 0.04447516774871 15.999 > 13 14 O 0.17567806254491 0.50000000000000 0.54447516774871 15.999 > 13 15 O 0.00000000000000 0.82432193745509 0.41947516774871 15.999 > 15 16 O 0.00000000000000 0.82432193745509 0.91947516774871 15.999 > 15 17 O 0.17567806254491 0.00000000000000 0.08052483225129 15.999 > 1 18 O 0.17567806254491 0.00000000000000 0.58052483225129 15.999 > 1 19 O 0.50000000000000 0.82432193745509 0.45552483225129 15.999 > 3 20 O 0.50000000000000 0.82432193745509 0.95552483225129 15.999 > 3 21 O 0.00000000000000 0.67567806254491 0.20552483225129 15.999 > 5 22 O 0.00000000000000 0.67567806254491 0.70552483225129 15.999 > 5 23 O 0.82432193745509 0.00000000000000 0.08052483225129 15.999 > 7 24 O 0.82432193745509 0.00000000000000 0.58052483225129 15.999 > 7 25 O 0.50000000000000 0.67567806254491 0.16947516774871 15.999 > 9 26 O 0.50000000000000 0.67567806254491 0.66947516774871 15.999 > 9 27 O 0.82432193745509 0.50000000000000 0.04447516774871 15.999 > 11 28 O 0.82432193745509 0.50000000000000 0.54447516774871 15.999 > 11 29 O 0.67567806254491 0.00000000000000 0.29447516774871 15.999 > 13 30 O 0.67567806254491 0.00000000000000 0.79447516774871 15.999 > 13 31 O 0.50000000000000 0.32432193745509 0.16947516774871 15.999 > 15 32 O 0.50000000000000 0.32432193745509 0.66947516774871 15.999 > 15 33 P 0.50000000000000 0.00000000000000 0.37500000000000 30.974 > 33 34 P 0.50000000000000 0.00000000000000 0.87500000000000 30.974 > 33 35 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 > 35 36 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 > 35 37 P 0.00000000000000 0.50000000000000 0.12500000000000 30.974 > 33 38 P 0.00000000000000 0.50000000000000 0.62500000000000 30.974 > 33 39 P 0.50000000000000 0.50000000000000 0.25000000000000 30.974 > 35 40 P 0.50000000000000 0.50000000000000 0.75000000000000 30.974 > 35 41 Y 0.00000000000000 0.00000000000000 0.25000000000000 88.906 > 41 42 Y 0.00000000000000 0.00000000000000 0.75000000000000 88.906 > 41 43 Y 0.00000000000000 0.50000000000000 0.37500000000000 88.906 > 43 44 Y 0.00000000000000 0.50000000000000 0.87500000000000 88.906 > 43 45 Y 0.50000000000000 0.50000000000000 0.00000000000000 88.906 > 41 46 Y 0.50000000000000 0.50000000000000 0.50000000000000 88.906 > 41 47 Y 0.50000000000000 0.00000000000000 0.12500000000000 88.906 > 43 48 Y 0.50000000000000 0.00000000000000 0.62500000000000 88.906 > 43 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2110331 0.0000000 0.0000000 0.0000000 3.2110331 0.0000000 0.0000000 0.0000000 3.6189805 -------------------------- Born effective charges -------------------------- 1 O -2.5594669 0.0000000 -0.5393210 0.0000000 -1.0241340 0.0000000 -0.4838230 0.0000000 -2.1417544 2 O -1.0241340 0.0000000 0.0000000 0.0000000 -2.5594669 0.5393210 0.0000000 0.4838230 -2.1417544 3 O -1.0241340 0.0000000 0.0000000 0.0000000 -2.5594669 -0.5393210 0.0000000 -0.4838230 -2.1417544 4 O -2.5594669 0.0000000 0.5393210 0.0000000 -1.0241340 0.0000000 0.4838230 0.0000000 -2.1417544 5 O -1.0241340 0.0000000 0.0000000 0.0000000 -2.5594669 0.5393210 0.0000000 0.4838230 -2.1417544 6 O -2.5594669 0.0000000 -0.5393210 0.0000000 -1.0241340 0.0000000 -0.4838230 0.0000000 -2.1417544 7 O -2.5594669 0.0000000 0.5393210 0.0000000 -1.0241340 0.0000000 0.4838230 0.0000000 -2.1417544 8 O -1.0241340 0.0000000 0.0000000 0.0000000 -2.5594669 -0.5393210 0.0000000 -0.4838230 -2.1417544 9 P 3.3414424 0.0000000 0.0000000 0.0000000 3.3414424 0.0000000 0.0000000 0.0000000 4.3951481 10 P 3.3414424 0.0000000 0.0000000 0.0000000 3.3414424 0.0000000 0.0000000 0.0000000 4.3951481 11 Y 3.8257595 0.0000000 0.0000000 0.0000000 3.8257595 0.0000000 0.0000000 0.0000000 4.1718694 12 Y 3.8257595 0.0000000 0.0000000 0.0000000 3.8257595 0.0000000 0.0000000 0.0000000 4.1718694 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, 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[ 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: -0.00000003 (yzy) -0.00000003 (yzy) -0.00000003 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) 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 20:41:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:41:56]------------------------- 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 -3.441091485000000 3.441091485000000 3.003103245000000 b 3.441091485000000 -3.441091485000000 3.003103245000000 c 3.441091485000000 3.441091485000000 -3.003103245000000 Atomic positions (fractional): 1 O 0.16104966450257 0.33672772704748 0.17567806254491 15.999 2 O 0.73537160195767 0.41104966450257 0.32432193745509 15.999 3 O 0.08672772704748 0.41104966450257 0.67567806254491 15.999 4 O 0.16104966450257 0.98537160195767 0.82432193745509 15.999 5 O 0.01462839804233 0.83895033549743 0.17567806254491 15.999 6 O 0.58895033549743 0.91327227295252 0.32432193745509 15.999 7 O 0.58895033549743 0.26462839804233 0.67567806254491 15.999 8 O 0.66327227295252 0.83895033549743 0.82432193745509 15.999 9 P 0.75000000000000 0.25000000000000 0.50000000000000 30.974 10 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 11 Y 0.50000000000000 0.50000000000000 0.00000000000000 88.906 12 Y 0.25000000000000 0.75000000000000 0.50000000000000 88.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 6.882182970000001 0.000000000000000 0.000000000000000 b 0.000000000000000 6.882182970000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.012412980000001 Atomic positions (fractional): 1 O 0.67567806254491 0.50000000000000 0.33052483225129 15.999 > 1 2 O 0.67567806254491 0.50000000000000 0.83052483225129 15.999 > 1 3 O 0.00000000000000 0.32432193745509 0.20552483225129 15.999 > 3 4 O 0.00000000000000 0.32432193745509 0.70552483225129 15.999 > 3 5 O 0.50000000000000 0.17567806254491 0.45552483225129 15.999 > 5 6 O 0.50000000000000 0.17567806254491 0.95552483225129 15.999 > 5 7 O 0.32432193745509 0.50000000000000 0.33052483225129 15.999 > 7 8 O 0.32432193745509 0.50000000000000 0.83052483225129 15.999 > 7 9 O 0.00000000000000 0.17567806254491 0.41947516774871 15.999 > 9 10 O 0.00000000000000 0.17567806254491 0.91947516774871 15.999 > 9 11 O 0.32432193745509 0.00000000000000 0.29447516774871 15.999 > 11 12 O 0.32432193745509 0.00000000000000 0.79447516774871 15.999 > 11 13 O 0.17567806254491 0.50000000000000 0.04447516774871 15.999 > 13 14 O 0.17567806254491 0.50000000000000 0.54447516774871 15.999 > 13 15 O 0.00000000000000 0.82432193745509 0.41947516774871 15.999 > 15 16 O 0.00000000000000 0.82432193745509 0.91947516774871 15.999 > 15 17 O 0.17567806254491 0.00000000000000 0.08052483225129 15.999 > 1 18 O 0.17567806254491 0.00000000000000 0.58052483225129 15.999 > 1 19 O 0.50000000000000 0.82432193745509 0.45552483225129 15.999 > 3 20 O 0.50000000000000 0.82432193745509 0.95552483225129 15.999 > 3 21 O 0.00000000000000 0.67567806254491 0.20552483225129 15.999 > 5 22 O 0.00000000000000 0.67567806254491 0.70552483225129 15.999 > 5 23 O 0.82432193745509 0.00000000000000 0.08052483225129 15.999 > 7 24 O 0.82432193745509 0.00000000000000 0.58052483225129 15.999 > 7 25 O 0.50000000000000 0.67567806254491 0.16947516774871 15.999 > 9 26 O 0.50000000000000 0.67567806254491 0.66947516774871 15.999 > 9 27 O 0.82432193745509 0.50000000000000 0.04447516774871 15.999 > 11 28 O 0.82432193745509 0.50000000000000 0.54447516774871 15.999 > 11 29 O 0.67567806254491 0.00000000000000 0.29447516774871 15.999 > 13 30 O 0.67567806254491 0.00000000000000 0.79447516774871 15.999 > 13 31 O 0.50000000000000 0.32432193745509 0.16947516774871 15.999 > 15 32 O 0.50000000000000 0.32432193745509 0.66947516774871 15.999 > 15 33 P 0.50000000000000 0.00000000000000 0.37500000000000 30.974 > 33 34 P 0.50000000000000 0.00000000000000 0.87500000000000 30.974 > 33 35 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 > 35 36 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 > 35 37 P 0.00000000000000 0.50000000000000 0.12500000000000 30.974 > 33 38 P 0.00000000000000 0.50000000000000 0.62500000000000 30.974 > 33 39 P 0.50000000000000 0.50000000000000 0.25000000000000 30.974 > 35 40 P 0.50000000000000 0.50000000000000 0.75000000000000 30.974 > 35 41 Y 0.00000000000000 0.00000000000000 0.25000000000000 88.906 > 41 42 Y 0.00000000000000 0.00000000000000 0.75000000000000 88.906 > 41 43 Y 0.00000000000000 0.50000000000000 0.37500000000000 88.906 > 43 44 Y 0.00000000000000 0.50000000000000 0.87500000000000 88.906 > 43 45 Y 0.50000000000000 0.50000000000000 0.00000000000000 88.906 > 41 46 Y 0.50000000000000 0.50000000000000 0.50000000000000 88.906 > 41 47 Y 0.50000000000000 0.00000000000000 0.12500000000000 88.906 > 43 48 Y 0.50000000000000 0.00000000000000 0.62500000000000 88.906 > 43 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.2110331 0.0000000 0.0000000 0.0000000 3.2110331 0.0000000 0.0000000 0.0000000 3.6189805 -------------------------- Born effective charges -------------------------- 1 O -2.5594669 0.0000000 -0.5393210 0.0000000 -1.0241340 0.0000000 -0.4838230 0.0000000 -2.1417544 2 O -1.0241340 0.0000000 0.0000000 0.0000000 -2.5594669 0.5393210 0.0000000 0.4838230 -2.1417544 3 O -1.0241340 0.0000000 0.0000000 0.0000000 -2.5594669 -0.5393210 0.0000000 -0.4838230 -2.1417544 4 O -2.5594669 0.0000000 0.5393210 0.0000000 -1.0241340 0.0000000 0.4838230 0.0000000 -2.1417544 5 O -1.0241340 0.0000000 0.0000000 0.0000000 -2.5594669 0.5393210 0.0000000 0.4838230 -2.1417544 6 O -2.5594669 0.0000000 -0.5393210 0.0000000 -1.0241340 0.0000000 -0.4838230 0.0000000 -2.1417544 7 O -2.5594669 0.0000000 0.5393210 0.0000000 -1.0241340 0.0000000 0.4838230 0.0000000 -2.1417544 8 O -1.0241340 0.0000000 0.0000000 0.0000000 -2.5594669 -0.5393210 0.0000000 -0.4838230 -2.1417544 9 P 3.3414424 0.0000000 0.0000000 0.0000000 3.3414424 0.0000000 0.0000000 0.0000000 4.3951481 10 P 3.3414424 0.0000000 0.0000000 0.0000000 3.3414424 0.0000000 0.0000000 0.0000000 4.3951481 11 Y 3.8257595 0.0000000 0.0000000 0.0000000 3.8257595 0.0000000 0.0000000 0.0000000 4.1718694 12 Y 3.8257595 0.0000000 0.0000000 0.0000000 3.8257595 0.0000000 0.0000000 0.0000000 4.1718694 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000003 (yzy) -0.00000003 (yzy) -0.00000003 (yyz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 7 112 ] Grid generation matrix: [ 0 7 7 ] [ 7 0 7 ] [ 8 8 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: 0.80, Number of G-points: 297, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/90) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 90 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 3.341 ( 0.000 0.000 0.000) 0.000 4.472 ( 0.000 0.000 -0.000) 0.000 4.472 ( -0.000 0.000 0.000) 0.000 5.432 ( -0.000 0.000 0.000) 0.000 6.076 ( 0.000 0.000 0.000) 0.000 6.076 ( -0.000 0.000 -0.000) 0.000 6.587 ( -0.000 0.000 0.000) 0.000 6.587 ( -0.000 0.000 -0.000) 0.000 6.650 ( -0.000 0.000 0.000) 0.000 8.708 ( -0.000 0.000 -0.000) 0.000 8.708 ( 0.000 0.000 0.000) 0.000 8.916 ( -0.000 0.000 -0.000) 0.000 9.151 ( -0.000 0.000 -0.000) 0.000 9.323 ( 0.000 0.000 0.000) 0.000 9.816 ( 0.000 0.000 -0.000) 0.000 9.816 ( -0.000 0.000 0.000) 0.000 11.825 ( 0.000 0.000 -0.000) 0.000 13.901 ( 0.000 0.000 0.000) 0.000 14.785 ( 0.000 0.000 0.000) 0.000 14.785 ( -0.000 0.000 -0.000) 0.000 15.992 ( -0.000 0.000 0.000) 0.000 16.513 ( 0.000 0.000 0.000) 0.000 16.513 ( -0.000 0.000 0.000) 0.000 18.207 ( 0.000 0.000 0.000) 0.000 18.764 ( 0.000 0.000 0.000) 0.000 28.537 ( 0.000 0.000 -0.000) 0.000 28.878 ( -0.000 0.000 0.000) 0.000 28.878 ( 0.000 0.000 -0.000) 0.000 28.899 ( 0.000 0.000 0.000) 0.000 29.760 ( -0.000 0.000 0.000) 0.000 29.760 ( 0.000 0.000 0.000) 0.000 30.922 ( 0.000 0.000 -0.000) 0.000 30.939 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/90) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( 29.970 29.970 0.000) 42.384 1.554 ( 36.811 36.811 0.000) 52.058 1.665 ( 39.319 39.319 0.000) 55.605 3.585 ( 11.033 11.033 0.000) 15.603 4.661 ( 8.681 8.681 0.000) 12.277 4.712 ( 11.082 11.082 0.000) 15.673 5.300 ( -6.225 -6.225 -0.000) 8.804 6.088 ( 0.270 0.270 0.000) 0.381 6.125 ( 1.707 1.707 0.000) 2.413 6.478 ( -4.620 -4.620 -0.000) 6.534 6.649 ( -0.997 -0.997 -0.000) 1.411 8.187 ( -9.829 -9.829 -0.000) 13.900 8.527 ( -5.933 -5.933 -0.000) 8.391 8.632 ( -3.046 -3.046 -0.000) 4.307 9.053 ( 4.115 4.115 0.000) 5.820 9.094 ( -2.653 -2.653 -0.000) 3.752 9.509 ( 7.883 7.883 0.000) 11.148 9.744 ( -3.372 -3.372 -0.000) 4.769 10.574 ( -9.059 -9.059 -0.000) 12.812 11.714 ( -5.289 -5.289 -0.000) 7.479 14.041 ( 6.425 6.425 0.000) 9.086 14.822 ( 1.813 1.813 0.000) 2.563 15.371 ( 3.875 3.875 0.000) 5.480 15.872 ( -5.193 -5.193 -0.000) 7.344 16.331 ( -8.039 -8.039 -0.000) 11.369 16.528 ( 0.076 0.076 0.000) 0.108 18.266 ( 2.370 2.370 0.000) 3.352 18.722 ( -1.910 -1.910 -0.000) 2.700 28.499 ( -1.474 -1.474 -0.000) 2.085 28.859 ( -1.924 -1.924 -0.000) 2.720 28.862 ( -0.614 -0.614 -0.000) 0.868 29.618 ( -6.026 -6.026 -0.000) 8.522 29.909 ( 6.903 6.903 0.000) 9.762 31.000 ( 3.468 3.468 0.000) 4.905 31.051 ( 4.587 4.587 0.000) 6.487 32.476 ( -7.080 -7.080 -0.000) 10.013 ======================= Grid point 2 (3/90) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.455 ( 26.374 26.374 0.000) 37.298 3.015 ( 32.722 32.722 0.000) 46.275 3.231 ( 35.681 35.681 0.000) 50.461 4.166 ( 15.768 15.768 0.000) 22.299 4.936 ( -10.852 -10.852 -0.000) 15.348 5.131 ( 12.967 12.967 0.000) 18.339 5.323 ( 17.254 17.254 0.000) 24.401 6.036 ( -3.789 -3.789 -0.000) 5.358 6.107 ( -4.210 -4.210 -0.000) 5.954 6.199 ( -8.964 -8.964 -0.000) 12.676 6.533 ( -4.786 -4.786 -0.000) 6.769 7.662 ( -15.062 -15.062 -0.000) 21.301 8.329 ( -2.506 -2.506 -0.000) 3.544 8.558 ( 1.150 1.150 0.000) 1.627 8.936 ( -5.023 -5.023 -0.000) 7.103 9.202 ( 2.964 2.964 0.000) 4.192 9.563 ( -4.756 -4.756 -0.000) 6.727 9.903 ( 9.209 9.209 0.000) 13.024 10.073 ( -12.909 -12.909 -0.000) 18.256 11.399 ( -9.633 -9.633 -0.000) 13.622 14.394 ( 10.010 10.010 0.000) 14.156 14.940 ( 3.975 3.975 0.000) 5.621 15.600 ( -7.651 -7.651 -0.000) 10.821 15.600 ( 6.999 6.999 0.000) 9.898 15.924 ( -10.726 -10.726 -0.000) 15.168 16.470 ( -3.230 -3.230 -0.000) 4.568 18.364 ( 2.100 2.100 0.000) 2.970 18.622 ( -2.685 -2.685 -0.000) 3.798 28.452 ( -0.389 -0.389 -0.000) 0.551 28.747 ( -3.324 -3.324 -0.000) 4.701 28.848 ( 0.233 0.233 0.000) 0.330 29.332 ( -7.115 -7.115 -0.000) 10.062 30.303 ( 11.745 11.745 0.000) 16.610 31.175 ( 4.448 4.448 0.000) 6.291 31.247 ( 4.181 4.181 0.000) 5.913 32.062 ( -12.450 -12.450 -0.000) 17.607 ======================= Grid point 3 (4/90) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.438 ( 20.621 20.621 0.000) 29.162 4.002 ( 3.273 3.273 0.000) 4.628 4.586 ( 29.036 29.036 0.000) 41.062 4.601 ( 4.611 4.611 0.000) 6.521 4.765 ( 9.672 9.672 0.000) 13.678 5.550 ( 0.693 0.693 0.000) 0.981 5.571 ( -16.664 -16.664 -0.000) 23.566 5.754 ( -11.357 -11.357 -0.000) 16.061 5.861 ( 3.692 3.692 0.000) 5.221 6.175 ( 18.011 18.011 0.000) 25.471 6.242 ( -9.169 -9.169 -0.000) 12.967 6.960 ( -18.434 -18.434 -0.000) 26.069 8.383 ( 5.029 5.029 0.000) 7.111 8.670 ( -7.549 -7.549 -0.000) 10.675 8.815 ( 11.043 11.043 0.000) 15.618 9.302 ( 2.049 2.049 0.000) 2.898 9.398 ( -2.951 -2.951 -0.000) 4.174 9.399 ( -15.939 -15.939 -0.000) 22.541 10.418 ( 12.572 12.572 0.000) 17.779 10.939 ( -12.174 -12.174 -0.000) 17.217 14.830 ( 10.555 10.555 0.000) 14.927 15.159 ( 6.663 6.663 0.000) 9.422 15.246 ( -9.361 -9.361 -0.000) 13.239 15.496 ( -9.450 -9.450 -0.000) 13.364 15.927 ( 8.361 8.361 0.000) 11.824 16.255 ( -6.919 -6.919 -0.000) 9.785 18.439 ( 1.678 1.678 0.000) 2.373 18.518 ( -2.211 -2.211 -0.000) 3.127 28.484 ( 1.921 1.921 0.000) 2.717 28.600 ( -3.455 -3.455 -0.000) 4.886 28.902 ( 2.550 2.550 0.000) 3.607 29.067 ( -5.339 -5.339 -0.000) 7.550 30.857 ( 14.597 14.597 0.000) 20.643 31.328 ( 2.517 2.517 0.000) 3.559 31.361 ( 1.044 1.044 0.000) 1.477 31.482 ( -15.013 -15.013 -0.000) 21.231 ======================= Grid point 7 (5/90) ======================= q-point: ( 0.13 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( -0.000 8.994 35.076) 36.210 1.479 ( -0.000 41.644 28.850) 50.661 2.331 ( -0.000 38.238 70.655) 80.339 3.527 ( -0.000 11.088 5.555) 12.402 4.566 ( -0.000 8.526 -0.109) 8.526 4.594 ( -0.000 10.906 0.027) 10.906 5.569 ( -0.000 -4.787 13.791) 14.598 5.735 ( 0.000 -0.983 -23.273) 23.294 5.945 ( -0.000 9.795 -15.081) 17.983 6.646 ( 0.000 -2.569 3.156) 4.069 6.816 ( -0.000 -0.638 13.374) 13.389 7.114 ( -0.000 18.414 -20.459) 27.526 8.633 ( 0.000 -9.647 3.325) 10.204 8.744 ( -0.000 0.043 3.424) 3.424 8.999 ( 0.000 -1.497 -11.559) 11.656 9.355 ( -0.000 1.146 2.149) 2.435 9.675 ( 0.000 -12.235 8.482) 14.888 9.851 ( -0.000 1.497 1.466) 2.095 11.506 ( 0.000 -46.548 25.336) 52.997 11.732 ( 0.000 -5.245 -3.514) 6.314 13.912 ( -0.000 2.218 -0.666) 2.315 14.821 ( -0.000 -0.323 3.652) 3.666 15.171 ( -0.000 17.289 -6.687) 18.537 15.771 ( 0.000 -5.048 -13.769) 14.666 16.475 ( 0.000 -3.001 -1.358) 3.294 16.475 ( 0.000 0.749 -4.152) 4.219 18.668 ( 0.000 -19.946 21.067) 29.011 18.910 ( -0.000 -0.439 12.153) 12.161 28.530 ( 0.000 -1.799 1.231) 2.180 28.814 ( 0.000 -2.404 -4.898) 5.456 28.909 ( -0.000 -1.180 3.961) 4.133 29.661 ( -0.000 27.453 -26.212) 37.957 29.741 ( -0.000 13.758 -15.456) 20.692 29.742 ( -0.000 1.579 -3.256) 3.619 30.915 ( -0.000 3.652 -4.088) 5.482 33.838 ( 0.000 -42.442 39.743) 58.145 ======================= Grid point 8 (6/90) ======================= q-point: ( 0.13 -0.01 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.816 ( 45.375 14.155 13.164) 49.320 2.470 ( 21.515 30.503 29.375) 47.500 3.425 ( 6.066 52.041 38.715) 65.146 3.938 ( 8.494 18.192 2.977) 20.297 4.904 ( 8.673 13.686 -0.346) 16.206 4.968 ( 6.910 13.088 -3.166) 15.135 5.318 ( -7.778 -4.071 9.905) 13.236 5.838 ( 8.279 -3.781 -15.769) 18.207 6.025 ( -1.873 -0.545 -3.365) 3.889 6.522 ( -5.714 -4.823 6.265) 9.754 6.681 ( -7.256 -3.692 6.061) 10.150 7.393 ( 2.235 -1.550 -28.433) 28.562 8.426 ( -0.306 -7.192 4.004) 8.237 8.669 ( -5.924 0.870 3.767) 7.074 8.938 ( -1.115 -3.404 -7.150) 7.997 9.271 ( -4.790 -2.120 5.411) 7.531 9.583 ( 5.071 -6.298 2.467) 8.454 9.854 ( -1.284 6.582 2.073) 7.019 10.623 ( -6.701 -28.902 24.303) 38.352 11.521 ( -5.015 -9.816 -3.049) 11.437 14.115 ( 5.413 10.180 -7.660) 13.842 14.867 ( 4.567 -0.219 2.869) 5.397 15.461 ( -0.459 11.629 -4.596) 12.512 15.584 ( -3.011 -8.883 -11.013) 14.466 16.260 ( -4.795 -11.082 7.390) 14.157 16.478 ( -2.057 0.482 -4.048) 4.566 18.455 ( -0.192 -1.536 10.898) 11.007 18.833 ( -5.380 -0.391 11.398) 12.610 28.464 ( -1.843 -1.626 -0.053) 2.458 28.726 ( -2.240 -3.661 -6.069) 7.433 28.894 ( 1.332 -1.375 4.865) 5.227 29.519 ( -7.751 -4.496 1.425) 9.073 29.975 ( 11.770 4.324 -5.407) 13.655 30.444 ( 8.515 16.814 -40.152) 44.355 31.058 ( 5.295 4.224 -2.105) 7.093 33.004 ( -14.801 -18.824 38.478) 45.321 ======================= Grid point 9 (7/90) ======================= q-point: ( 0.13 -0.01 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.037 ( 34.497 19.537 5.268) 39.993 3.561 ( 35.634 15.478 22.798) 45.046 4.482 ( 5.486 22.271 8.781) 24.560 4.591 ( 8.548 29.840 16.102) 34.967 4.820 ( -10.283 -1.494 3.701) 11.030 5.406 ( 10.109 10.443 -0.195) 14.535 5.626 ( 8.998 8.486 1.098) 12.417 5.729 ( 1.055 -15.008 -6.304) 16.313 5.917 ( 3.161 -3.668 -2.178) 5.310 6.168 ( -16.642 -5.131 3.642) 17.791 6.438 ( -6.116 -5.222 2.649) 8.467 7.137 ( -9.791 -13.079 -12.192) 20.385 8.385 ( -0.813 4.005 3.582) 5.435 8.670 ( 2.567 4.953 2.010) 5.930 8.799 ( -3.222 -5.763 -0.841) 6.656 9.162 ( -3.472 -1.449 -3.698) 5.275 9.468 ( -1.949 -3.494 0.509) 4.033 9.950 ( -8.565 -20.482 16.892) 27.897 10.166 ( 11.201 9.733 0.555) 14.850 11.136 ( -8.864 -12.723 -2.182) 15.659 14.489 ( 8.826 10.255 -9.410) 16.480 14.990 ( 5.402 0.532 -1.717) 5.693 15.316 ( -1.825 -9.725 -4.845) 11.017 15.598 ( -4.005 0.481 -5.767) 7.038 15.994 ( -2.467 -0.220 9.503) 9.820 16.384 ( -6.828 -0.737 -1.944) 7.137 18.482 ( 1.109 1.753 6.265) 6.599 18.700 ( -5.624 -0.796 9.865) 11.383 28.420 ( -0.444 0.131 -2.794) 2.832 28.587 ( -3.320 -3.515 -6.519) 8.116 28.925 ( 3.020 0.446 6.268) 6.972 29.261 ( -6.229 -5.611 5.187) 9.859 30.341 ( 14.026 3.195 -12.343) 18.955 30.786 ( 1.250 7.420 -32.101) 32.971 31.282 ( 11.086 0.238 4.989) 12.159 32.395 ( -18.414 -6.735 29.636) 35.535 ======================= Grid point 10 (8/90) ======================= q-point: ( 0.13 -0.01 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.949 ( 0.596 -0.596 10.038) 10.073 3.971 ( 0.916 -0.916 8.275) 8.376 4.585 ( 15.328 -15.328 5.415) 22.343 4.797 ( 6.563 -6.563 12.744) 15.766 5.255 ( 0.687 -0.687 0.887) 1.316 5.357 ( -2.002 2.002 11.446) 11.791 5.590 ( -5.532 5.532 5.509) 9.568 5.693 ( -10.154 10.154 0.654) 14.375 5.931 ( 1.605 -1.604 -8.260) 8.566 6.015 ( -1.532 1.532 -6.946) 7.276 6.541 ( 1.034 -1.034 1.073) 1.814 6.579 ( -0.703 0.703 1.306) 1.641 8.535 ( -0.117 0.117 1.438) 1.448 8.561 ( -1.154 1.154 3.089) 3.494 8.934 ( 0.726 -0.726 -4.452) 4.569 9.005 ( -2.435 2.435 -5.694) 6.654 9.477 ( 2.925 -2.925 10.089) 10.904 9.523 ( 0.724 -0.724 9.132) 9.189 10.607 ( 3.605 -3.605 -3.354) 6.103 10.692 ( -0.512 0.512 0.795) 1.075 14.830 ( 2.743 -2.743 -8.906) 9.714 14.903 ( 0.037 -0.037 -12.153) 12.153 15.344 ( 3.006 -3.006 5.363) 6.844 15.365 ( 1.563 -1.563 -0.713) 2.322 16.101 ( -1.853 1.853 -1.550) 3.044 16.223 ( -6.163 6.163 4.145) 9.652 18.537 ( 0.347 -0.347 5.804) 5.825 18.606 ( -2.999 2.999 8.899) 9.858 28.446 ( 0.585 -0.585 -5.746) 5.806 28.481 ( -1.010 1.010 -5.003) 5.203 29.035 ( 1.366 -1.366 6.562) 6.840 29.061 ( 0.082 -0.082 7.047) 7.048 30.562 ( 7.356 -7.356 -21.414) 23.807 30.854 ( -4.788 4.788 -26.512) 27.363 31.447 ( 13.464 -13.464 14.214) 23.761 32.073 ( -14.330 14.330 23.887) 31.326 ======================= Grid point 15 (9/90) ======================= q-point: ( 0.27 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.822 ( -0.000 8.543 32.871) 33.963 2.899 ( -0.000 37.081 27.828) 46.362 3.932 ( -0.000 14.353 4.102) 14.928 4.434 ( -0.000 30.338 58.258) 65.684 4.755 ( -0.000 11.441 -4.555) 12.314 4.858 ( -0.000 12.734 -0.816) 12.760 5.242 ( 0.000 -1.584 -17.675) 17.746 5.560 ( -0.000 5.999 -7.013) 9.228 6.218 ( -0.000 3.126 23.027) 23.238 6.655 ( 0.000 -3.400 3.779) 5.083 6.888 ( 0.000 -9.600 -10.471) 14.206 7.002 ( -0.000 -1.677 6.273) 6.494 8.492 ( 0.000 -6.425 -0.976) 6.498 8.708 ( 0.000 -0.882 -10.746) 10.782 8.844 ( -0.000 0.441 5.139) 5.158 9.471 ( -0.000 2.492 5.412) 5.958 9.541 ( 0.000 -10.959 1.807) 11.107 9.919 ( -0.000 2.226 0.952) 2.421 10.878 ( 0.000 -28.702 -9.628) 30.273 11.481 ( 0.000 -8.896 -5.679) 10.554 13.978 ( -0.000 4.793 -0.244) 4.799 14.911 ( -0.000 -0.616 5.552) 5.586 15.313 ( 0.000 -5.308 -15.335) 16.227 15.428 ( -0.000 11.006 -0.597) 11.022 16.333 ( 0.000 -6.394 -2.114) 6.735 16.386 ( 0.000 1.388 -6.119) 6.274 18.713 ( 0.000 -8.076 10.902) 13.568 19.177 ( -0.000 0.133 12.395) 12.396 28.518 ( 0.000 -1.852 1.301) 2.263 28.641 ( 0.000 -4.416 -3.888) 5.884 28.982 ( -0.000 -2.191 6.107) 6.488 29.650 ( 0.000 -1.242 -1.045) 1.623 29.697 ( -0.000 2.846 -5.265) 5.985 29.701 ( -0.000 18.259 -20.180) 27.214 30.912 ( -0.000 4.960 -4.876) 6.956 33.773 ( 0.000 -21.442 18.293) 28.185 ======================= Grid point 16 (10/90) ======================= q-point: ( 0.27 -0.02 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.461 ( 36.380 10.531 22.396) 44.000 3.681 ( 9.624 27.386 25.747) 38.802 4.330 ( 6.444 15.519 -3.290) 17.123 4.957 ( -1.090 2.927 2.419) 3.951 5.019 ( 2.598 8.949 -2.160) 9.566 5.230 ( 7.536 20.217 15.574) 26.610 5.321 ( 6.844 8.195 -10.360) 14.877 5.631 ( 0.541 -0.708 10.368) 10.406 6.196 ( 0.922 -6.523 28.553) 29.304 6.467 ( -13.345 -7.443 -6.520) 16.613 6.590 ( -3.393 -3.458 1.192) 4.989 7.014 ( 1.323 -3.483 -1.800) 4.138 8.461 ( 1.253 2.611 1.653) 3.334 8.672 ( -2.170 -0.019 -8.281) 8.560 8.831 ( -1.920 0.922 4.449) 4.933 9.262 ( -5.848 -4.779 0.685) 7.583 9.535 ( -0.620 -2.716 4.066) 4.928 10.001 ( 3.893 5.707 -0.457) 6.923 10.259 ( -0.806 -27.390 -0.259) 27.403 11.218 ( -4.808 -11.152 -3.573) 12.659 14.182 ( 3.979 9.727 -6.137) 12.170 14.918 ( 1.364 -1.648 2.279) 3.126 15.156 ( 0.489 -7.350 -10.294) 12.658 15.584 ( -3.045 4.505 -1.876) 5.752 16.161 ( -0.913 -6.393 2.512) 6.929 16.414 ( -1.172 1.820 -4.437) 4.937 18.629 ( 0.408 -0.769 8.473) 8.517 19.096 ( -6.766 -0.136 12.701) 14.392 28.434 ( -3.825 -1.183 -0.320) 4.016 28.527 ( -3.193 -2.824 -4.624) 6.289 28.991 ( 4.593 -1.716 7.149) 8.668 29.478 ( -6.459 -3.589 2.244) 7.723 29.876 ( 7.265 2.672 -10.111) 12.734 30.105 ( 6.198 10.902 -22.937) 26.141 31.082 ( 9.857 1.101 -1.547) 10.039 33.286 ( -13.247 -10.122 20.960) 26.781 ======================= Grid point 17 (11/90) ======================= q-point: ( 0.27 -0.02 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.523 ( 38.998 11.670 11.520) 42.305 4.322 ( 3.350 -2.158 17.297) 17.750 4.457 ( 4.166 -1.810 0.923) 4.635 5.023 ( -2.323 -18.647 -4.593) 19.344 5.068 ( 5.861 15.708 -0.984) 16.794 5.515 ( 8.065 0.888 -11.044) 13.704 5.610 ( 7.569 -4.488 -14.682) 17.117 5.700 ( -1.781 0.834 18.658) 18.761 6.093 ( -13.477 5.729 -0.646) 14.658 6.168 ( -0.117 2.862 37.797) 37.906 6.544 ( 1.016 4.959 7.521) 9.066 6.838 ( -8.965 -5.453 3.107) 10.944 8.553 ( -1.443 3.192 0.332) 3.518 8.634 ( -0.542 -0.897 -3.720) 3.865 8.876 ( 0.540 7.079 3.363) 7.856 9.085 ( -7.470 -0.685 -1.055) 7.575 9.471 ( 2.781 0.123 2.668) 3.855 9.745 ( -3.208 -17.115 2.061) 17.534 10.303 ( 11.540 4.074 -3.116) 12.629 10.858 ( -7.915 -8.473 0.339) 11.600 14.487 ( 6.636 7.741 -9.599) 14.004 14.784 ( -4.872 -6.538 -6.511) 10.434 15.171 ( 7.386 -0.485 -2.496) 7.812 15.465 ( -2.695 -7.186 1.928) 7.913 16.108 ( -1.834 2.567 -0.449) 3.187 16.409 ( -3.762 3.058 0.062) 4.849 18.662 ( 1.215 1.087 7.493) 7.668 18.950 ( -7.537 2.135 11.656) 14.044 28.353 ( -2.190 -0.012 -3.081) 3.780 28.425 ( -3.290 0.335 -4.436) 5.533 29.092 ( 5.845 0.603 7.771) 9.742 29.274 ( -3.820 -5.235 6.253) 9.006 30.038 ( 5.320 -0.812 -15.383) 16.297 30.354 ( 1.669 4.531 -23.100) 23.599 31.308 ( 17.188 -9.074 4.648) 19.984 32.888 ( -18.159 5.940 19.258) 27.128 ======================= Grid point 21 (12/90) ======================= q-point: ( 0.27 -0.02 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.029 ( -17.047 17.047 30.880) 39.176 2.263 ( -25.696 25.696 27.129) 45.349 3.776 ( -7.983 7.983 8.829) 14.332 4.076 ( -13.698 13.698 70.922) 73.520 4.673 ( -9.145 9.145 -2.370) 13.148 4.677 ( -9.390 9.390 1.358) 13.348 5.263 ( 1.911 -1.911 -16.106) 16.331 5.462 ( -5.926 5.926 -19.537) 21.259 6.170 ( -1.141 1.141 25.426) 25.477 6.691 ( 2.236 -2.236 3.774) 4.923 6.906 ( 6.430 -6.430 4.157) 9.998 7.092 ( -1.597 1.597 -1.611) 2.774 8.618 ( 0.667 -0.667 -16.504) 16.531 8.696 ( 5.845 -5.845 4.826) 9.572 8.825 ( 0.598 -0.598 3.163) 3.274 9.413 ( 0.980 -0.980 4.698) 4.898 9.789 ( 4.168 -4.168 1.963) 6.213 9.800 ( 0.843 -0.843 1.652) 2.037 11.234 ( 13.573 -13.573 -20.219) 27.879 11.575 ( 4.850 -4.850 -6.417) 9.392 13.957 ( 1.051 -1.051 4.123) 4.383 14.942 ( -0.782 0.782 4.463) 4.598 15.215 ( -7.475 7.475 1.059) 10.623 15.397 ( 3.013 -3.013 -16.426) 16.970 16.362 ( -0.038 0.038 -5.572) 5.572 16.402 ( -0.150 0.150 -5.030) 5.034 18.869 ( 7.939 -7.939 9.797) 14.901 19.122 ( 2.382 -2.382 13.080) 13.507 28.520 ( 2.920 -2.920 1.144) 4.285 28.692 ( 3.605 -3.605 -3.258) 6.051 29.039 ( -0.326 0.326 6.953) 6.969 29.445 ( -12.216 12.216 -14.668) 22.663 29.593 ( 0.437 -0.437 -1.533) 1.653 29.753 ( -5.096 5.096 -5.951) 9.347 30.866 ( -5.785 5.785 -5.679) 9.958 34.035 ( 18.836 -18.836 13.509) 29.868 ======================= Grid point 22 (13/90) ======================= q-point: ( 0.40 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.628 ( -0.000 6.916 28.036) 28.876 4.023 ( 0.000 3.142 -17.045) 17.332 4.099 ( -0.000 26.848 21.067) 34.126 4.820 ( -0.000 7.937 -2.138) 8.220 4.926 ( 0.000 -3.948 -3.133) 5.040 5.089 ( -0.000 2.754 -3.393) 4.370 5.383 ( -0.000 12.876 -2.315) 13.082 6.134 ( -0.000 2.431 17.723) 17.889 6.423 ( 0.000 -12.222 13.862) 18.481 6.672 ( 0.000 -1.868 3.336) 3.823 6.890 ( -0.000 11.702 24.226) 26.904 7.029 ( 0.000 -1.660 0.774) 1.832 8.285 ( 0.000 1.529 -10.807) 10.915 8.641 ( -0.000 1.645 1.800) 2.439 8.946 ( -0.000 0.591 3.069) 3.126 9.316 ( 0.000 -8.369 -3.546) 9.089 9.660 ( -0.000 1.937 6.948) 7.212 9.966 ( -0.000 2.053 -1.212) 2.384 10.001 ( 0.000 -21.362 -19.708) 29.065 11.189 ( 0.000 -7.361 -3.892) 8.326 14.071 ( -0.000 4.516 -1.062) 4.639 14.927 ( 0.000 -4.816 -8.688) 9.934 15.008 ( -0.000 -0.590 4.435) 4.474 15.614 ( -0.000 4.765 0.372) 4.779 16.174 ( 0.000 -4.138 -1.089) 4.279 16.295 ( 0.000 1.266 -4.898) 5.059 18.777 ( -0.000 -2.359 5.394) 5.887 19.390 ( -0.000 0.001 7.270) 7.270 28.469 ( 0.000 -3.034 -1.162) 3.249 28.542 ( 0.000 -0.472 0.056) 0.475 29.059 ( -0.000 -2.206 5.418) 5.850 29.598 ( 0.000 -2.344 -0.225) 2.355 29.647 ( -0.000 2.790 -5.074) 5.791 29.649 ( -0.000 8.151 -10.786) 13.519 30.908 ( -0.000 2.065 -2.854) 3.523 33.737 ( 0.000 -8.453 8.764) 12.176 ======================= Grid point 23 (14/90) ======================= q-point: ( 0.40 -0.03 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.127 ( 30.328 7.508 22.037) 38.233 4.131 ( 6.248 0.967 -21.398) 22.313 4.629 ( 3.902 12.515 14.708) 19.702 4.751 ( 1.132 -11.468 -6.123) 13.050 5.004 ( 4.004 2.209 -4.097) 6.140 5.195 ( 2.409 3.845 -9.619) 10.635 5.238 ( 2.484 -22.947 -4.242) 23.468 6.139 ( -2.510 0.862 7.474) 7.931 6.321 ( -0.948 2.886 18.204) 18.456 6.671 ( 0.371 1.583 5.171) 5.420 6.885 ( -7.647 0.052 8.103) 11.142 7.190 ( 1.252 9.588 26.493) 28.202 8.343 ( 2.686 0.916 -11.727) 12.065 8.641 ( -6.468 1.689 -5.156) 8.443 8.974 ( -0.209 4.413 3.939) 5.919 9.154 ( -3.764 -2.125 -3.328) 5.455 9.601 ( -2.525 -3.769 3.467) 5.710 9.690 ( 1.077 -8.746 -2.439) 9.143 10.059 ( 6.524 -0.105 -2.429) 6.962 11.012 ( -4.637 -4.014 1.749) 6.377 14.212 ( 3.396 4.423 -6.363) 8.461 14.795 ( -3.781 -2.697 -2.856) 5.452 15.035 ( 3.333 -0.794 1.836) 3.887 15.551 ( -2.181 -6.161 1.604) 6.730 16.141 ( -1.346 1.387 0.036) 1.933 16.360 ( 2.352 1.797 -4.590) 5.462 18.779 ( 0.634 1.475 5.183) 5.426 19.314 ( -6.488 0.495 7.322) 9.796 28.387 ( -3.232 -0.270 -0.498) 3.281 28.475 ( -6.272 1.208 -0.409) 6.400 29.103 ( 6.978 -1.341 6.206) 9.434 29.444 ( -3.471 -5.028 2.435) 6.577 29.713 ( 1.073 2.160 -9.230) 9.540 29.891 ( 5.556 4.128 -12.974) 14.705 31.016 ( 12.375 -5.323 -0.665) 13.488 33.537 ( -12.029 2.677 11.343) 16.749 ======================= Grid point 24 (15/90) ======================= q-point: (-0.60 -0.03 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.941 ( 9.439 -9.439 9.722) 16.514 4.074 ( 14.385 -14.385 18.126) 27.247 4.328 ( 12.035 -12.035 -19.061) 25.554 4.832 ( 13.077 -13.077 -25.021) 31.114 4.932 ( -4.592 4.592 6.008) 8.847 5.174 ( 7.408 -7.408 -7.100) 12.655 5.316 ( -4.959 4.959 -11.170) 13.189 6.038 ( 5.066 -5.066 25.290) 26.285 6.415 ( -10.012 10.012 6.855) 15.731 6.707 ( -2.814 2.814 8.669) 9.538 6.763 ( -0.664 0.664 3.205) 3.339 7.309 ( -3.463 3.463 31.507) 31.885 8.423 ( 0.910 -0.910 -14.184) 14.242 8.505 ( -1.640 1.640 -8.505) 8.815 9.042 ( -2.752 2.752 -1.374) 4.128 9.126 ( -4.206 4.206 1.278) 6.084 9.550 ( 0.521 -0.521 7.443) 7.479 9.572 ( -0.285 0.285 2.215) 2.251 10.152 ( 6.986 -6.986 -5.010) 11.077 10.902 ( -3.583 3.583 6.046) 7.888 14.316 ( 1.683 -1.683 -9.705) 9.992 14.712 ( -2.738 2.738 0.957) 3.989 15.079 ( 2.281 -2.281 -1.506) 3.560 15.427 ( 3.889 -3.889 4.082) 6.850 16.143 ( -2.285 2.285 -0.324) 3.248 16.412 ( -0.052 0.052 -3.598) 3.599 18.817 ( -0.418 0.418 5.611) 5.642 19.229 ( -5.271 5.271 6.668) 10.002 28.354 ( -3.395 3.395 0.439) 4.822 28.404 ( -3.398 3.398 -1.662) 5.085 29.227 ( 3.089 -3.089 5.525) 7.044 29.294 ( 3.193 -3.193 5.031) 6.761 29.750 ( 0.082 -0.082 -10.419) 10.420 29.997 ( 0.584 -0.584 -14.740) 14.763 31.110 ( 14.251 -14.251 1.281) 20.195 33.424 ( -13.184 13.184 11.845) 22.089 ======================= Grid point 27 (16/90) ======================= q-point: ( 0.40 -0.03 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.828 ( -6.083 27.287 28.543) 39.953 3.515 ( -33.366 6.686 23.918) 41.594 4.053 ( -5.856 8.748 -1.827) 10.685 4.713 ( -9.674 8.853 -8.590) 15.676 4.894 ( -16.226 5.234 -2.558) 17.240 5.018 ( -0.520 -3.828 -3.284) 5.071 5.132 ( -3.476 3.149 -2.564) 5.345 5.999 ( -14.378 8.153 51.098) 53.705 6.673 ( -1.234 -1.828 9.975) 10.216 6.682 ( 13.577 -5.675 -2.311) 14.896 6.738 ( -0.099 -0.288 9.150) 9.156 7.036 ( 1.518 -2.489 -1.511) 3.284 8.283 ( -1.395 2.004 -11.890) 12.138 8.638 ( 5.700 -4.667 1.610) 7.541 8.921 ( 0.228 -1.603 4.824) 5.088 9.425 ( 7.875 -6.653 0.387) 10.317 9.680 ( 3.564 1.532 2.563) 4.649 9.878 ( -4.653 -0.853 -1.463) 4.952 10.407 ( 13.589 -1.132 -27.935) 31.085 11.296 ( 7.135 -4.467 -7.165) 11.055 14.037 ( -1.298 1.649 3.217) 3.840 14.953 ( 3.123 -3.515 -5.402) 7.162 15.084 ( 1.550 2.915 -3.071) 4.509 15.424 ( -8.375 -0.789 1.015) 8.473 16.268 ( 2.343 0.884 -2.626) 3.629 16.294 ( -1.025 1.302 -4.084) 4.407 18.868 ( 5.870 -0.963 4.909) 7.712 19.318 ( 0.774 -5.703 7.722) 9.630 28.471 ( 2.961 -4.519 -0.085) 5.403 28.540 ( 4.658 -4.600 -1.993) 6.843 29.160 ( 1.142 4.429 4.767) 6.607 29.415 ( -6.838 -0.929 -5.762) 8.990 29.599 ( -2.320 1.546 -2.001) 3.432 29.723 ( -2.919 5.503 -4.086) 7.450 30.922 ( -8.549 10.402 -3.872) 14.010 33.856 ( 15.560 -12.708 5.497) 20.829 ======================= Grid point 29 (17/90) ======================= q-point: (-0.46 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.064 ( 0.000 -0.699 -5.714) 5.757 3.729 ( -0.000 0.987 1.730) 1.992 4.471 ( 0.000 -16.339 -14.448) 21.811 4.854 ( 0.000 -4.985 -3.812) 6.275 4.858 ( -0.000 11.107 4.458) 11.968 5.072 ( -0.000 2.596 -1.842) 3.183 5.258 ( 0.000 -27.007 7.003) 27.901 6.168 ( -0.000 17.652 -0.043) 17.652 6.710 ( -0.000 1.652 -0.010) 1.652 6.792 ( 0.000 -7.236 11.264) 13.388 7.022 ( -0.000 0.197 0.932) 0.952 7.206 ( 0.000 -1.457 -18.716) 18.773 8.256 ( 0.000 0.072 -2.628) 2.629 8.665 ( 0.000 -0.670 -1.376) 1.530 8.983 ( -0.000 0.228 -0.453) 0.507 9.175 ( -0.000 5.405 6.428) 8.398 9.653 ( -0.000 5.282 9.221) 10.626 9.759 ( 0.000 -0.691 -0.985) 1.204 9.943 ( 0.000 -1.761 -0.113) 1.765 11.114 ( -0.000 1.944 3.170) 3.719 14.086 ( 0.000 0.378 -2.436) 2.465 14.814 ( -0.000 1.064 2.038) 2.299 15.054 ( -0.000 -0.056 0.386) 0.390 15.612 ( 0.000 -5.868 0.927) 5.941 16.154 ( -0.000 2.563 0.372) 2.590 16.248 ( 0.000 0.150 -0.808) 0.822 18.832 ( -0.000 2.092 0.184) 2.101 19.466 ( 0.000 -0.180 0.069) 0.193 28.442 ( -0.000 0.717 1.480) 1.644 28.551 ( -0.000 1.706 -0.783) 1.878 29.107 ( -0.000 -0.509 1.680) 1.755 29.523 ( 0.000 -6.322 1.975) 6.624 29.606 ( 0.000 0.725 -2.096) 2.218 29.626 ( -0.000 3.574 -3.376) 4.916 30.869 ( 0.000 -3.504 0.670) 3.568 33.807 ( -0.000 4.744 1.794) 5.072 ======================= Grid point 30 (18/90) ======================= q-point: (-0.46 -0.04 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.373 ( 28.162 -2.360 -18.973) 34.038 3.834 ( 6.392 -0.319 2.361) 6.822 4.088 ( 7.905 -26.221 -19.919) 33.865 4.517 ( -3.714 -24.270 13.060) 27.809 4.831 ( 9.621 -13.424 -3.231) 16.829 5.042 ( -2.816 7.239 -2.924) 8.299 5.172 ( 1.164 3.962 -6.204) 7.453 6.461 ( 1.739 2.729 16.438) 16.754 6.663 ( -1.462 4.830 4.065) 6.480 6.781 ( 1.736 0.779 1.003) 2.151 6.919 ( -7.343 -1.768 -3.286) 8.237 7.173 ( 4.892 -6.482 -29.819) 30.905 8.284 ( 0.350 1.241 -9.376) 9.465 8.577 ( -8.831 5.392 8.458) 13.364 9.009 ( -0.101 0.782 -3.619) 3.704 9.313 ( -3.199 8.789 11.024) 14.457 9.707 ( -4.141 2.208 2.478) 5.307 9.755 ( 1.260 -0.237 10.464) 10.542 9.974 ( 5.100 -1.710 5.569) 7.743 11.139 ( -3.852 4.368 7.743) 9.688 14.126 ( 1.277 0.908 -5.419) 5.641 14.824 ( -2.474 2.495 4.545) 5.745 15.062 ( 0.912 -0.303 1.470) 1.756 15.430 ( 0.982 -8.309 1.153) 8.446 16.195 ( -0.759 1.393 2.196) 2.709 16.296 ( 2.544 0.120 -3.079) 3.996 18.902 ( -0.302 3.536 1.518) 3.860 19.407 ( -5.102 1.585 -0.649) 5.382 28.451 ( -2.932 4.289 1.760) 5.485 28.516 ( -6.748 2.845 0.497) 7.340 29.181 ( 6.888 -0.274 2.674) 7.394 29.353 ( -0.771 -7.607 1.787) 7.852 29.613 ( -0.527 1.072 -3.818) 4.000 29.734 ( 3.712 -0.339 -5.656) 6.774 30.859 ( 10.570 -9.540 1.670) 14.336 33.861 ( -10.675 11.555 4.723) 16.425 ======================= Grid point 33 (19/90) ======================= q-point: ( 0.54 -0.04 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.414 ( -1.201 30.593 7.893) 31.618 3.803 ( 1.129 6.882 -3.547) 7.824 4.528 ( -15.397 5.222 13.062) 20.855 4.849 ( 9.845 -0.793 -3.562) 10.499 4.906 ( -8.454 3.852 3.075) 9.786 5.087 ( 3.510 1.591 0.292) 3.865 5.265 ( -24.160 0.872 -5.403) 24.772 6.148 ( 18.275 -2.517 -0.411) 18.452 6.668 ( 0.391 -2.543 -2.155) 3.356 6.861 ( -6.049 5.166 -9.138) 12.116 6.937 ( -0.271 -6.672 -0.451) 6.693 7.260 ( -1.136 4.381 18.347) 18.897 8.279 ( -0.395 1.714 2.968) 3.451 8.525 ( 0.263 -9.732 -1.937) 9.926 9.002 ( -0.252 -0.652 2.970) 3.051 9.140 ( 5.963 -3.242 -5.735) 8.886 9.656 ( 2.418 0.004 -5.351) 5.872 9.723 ( 1.413 -2.723 -3.077) 4.345 10.023 ( -2.005 6.729 0.511) 7.040 11.064 ( 2.241 -4.760 -3.121) 6.117 14.122 ( -0.178 3.348 2.424) 4.137 14.781 ( 1.238 -3.073 -1.917) 3.828 15.067 ( -0.124 1.266 -0.541) 1.382 15.566 ( -3.893 -4.107 -0.033) 5.659 16.170 ( 0.848 1.788 -1.985) 2.803 16.287 ( 0.399 3.050 1.533) 3.437 18.838 ( 1.931 0.555 -0.121) 2.013 19.390 ( 0.232 -6.777 0.090) 6.781 28.395 ( 1.167 -3.958 -1.027) 4.252 28.468 ( 1.450 -6.580 0.254) 6.743 29.186 ( -0.160 6.084 -1.022) 6.172 29.470 ( -3.189 -2.914 -0.547) 4.354 29.599 ( 0.266 1.090 1.084) 1.560 29.729 ( 0.551 5.230 2.417) 5.788 31.020 ( -4.645 14.281 -0.940) 15.047 33.670 ( 5.443 -12.890 -1.431) 14.066 ======================= Grid point 34 (20/90) ======================= q-point: ( 0.54 -0.04 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.812 ( -9.259 9.259 21.165) 24.889 4.209 ( -14.285 14.285 -5.620) 20.969 4.279 ( -21.604 21.604 19.820) 36.419 4.524 ( -7.592 7.592 -17.062) 20.159 4.966 ( 3.989 -3.989 1.151) 5.757 5.034 ( -8.948 8.948 3.671) 13.176 5.186 ( -0.378 0.378 2.600) 2.654 6.382 ( 12.168 -12.168 -5.673) 18.119 6.634 ( 0.198 -0.198 -7.845) 7.850 6.806 ( 2.280 -2.280 -0.772) 3.315 6.856 ( -5.579 5.579 -7.586) 10.945 7.292 ( -5.843 5.843 32.153) 33.197 8.285 ( -0.109 0.109 8.826) 8.827 8.424 ( 5.163 -5.163 -11.470) 13.597 8.978 ( 2.261 -2.261 3.982) 5.107 9.202 ( 7.301 -7.301 -5.636) 11.763 9.615 ( 3.451 -3.451 -1.218) 5.030 9.773 ( 1.338 -1.338 -14.868) 14.988 10.084 ( -5.816 5.816 0.739) 8.258 11.033 ( 5.910 -5.910 -6.447) 10.556 14.167 ( -2.636 2.636 4.924) 6.176 14.757 ( 3.654 -3.654 -3.756) 6.389 15.087 ( -1.360 1.360 -1.685) 2.557 15.450 ( -0.795 0.795 1.109) 1.579 16.199 ( -1.037 1.037 -4.801) 5.020 16.337 ( -1.184 1.184 3.173) 3.588 18.886 ( 1.269 -1.269 -0.639) 1.905 19.291 ( 5.136 -5.136 0.808) 7.308 28.382 ( 4.043 -4.043 0.521) 5.741 28.383 ( 4.572 -4.572 -2.080) 6.791 29.293 ( -2.126 2.126 -0.211) 3.014 29.366 ( -3.102 3.102 -2.202) 4.909 29.617 ( -0.856 0.856 1.942) 2.289 29.791 ( -1.451 1.451 4.447) 4.898 31.150 ( -15.895 15.895 -2.347) 22.601 33.574 ( 15.531 -15.531 -2.495) 22.105 ======================= Grid point 36 (21/90) ======================= q-point: (-0.33 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.496 ( 0.000 -5.575 -31.180) 31.674 3.458 ( 0.000 -34.579 -26.334) 43.464 3.951 ( 0.000 -3.218 4.786) 5.768 4.621 ( 0.000 -10.867 4.450) 11.743 4.835 ( 0.000 -17.253 3.358) 17.577 5.066 ( -0.000 0.570 0.077) 0.575 5.088 ( 0.000 -4.925 3.474) 6.027 5.914 ( 0.000 -15.930 -50.100) 52.571 6.660 ( 0.000 -2.453 -7.674) 8.057 6.729 ( -0.000 3.117 -2.968) 4.304 6.788 ( -0.000 10.477 -3.739) 11.124 7.061 ( -0.000 1.422 -0.030) 1.422 8.261 ( -0.000 -0.619 11.134) 11.151 8.694 ( -0.000 6.360 -3.239) 7.137 8.940 ( 0.000 -0.064 -3.720) 3.720 9.534 ( -0.000 11.927 3.187) 12.346 9.600 ( 0.000 -3.654 -6.621) 7.562 9.927 ( 0.000 -1.407 0.583) 1.523 10.399 ( -0.000 15.130 31.953) 35.354 11.343 ( -0.000 6.951 7.400) 10.152 14.022 ( 0.000 0.548 -3.583) 3.625 15.018 ( 0.000 0.421 -4.015) 4.037 15.024 ( -0.000 4.202 11.522) 12.264 15.436 ( 0.000 -11.114 -0.472) 11.124 16.260 ( -0.000 2.650 3.753) 4.594 16.274 ( -0.000 -0.819 3.884) 3.969 18.877 ( -0.000 6.975 -4.589) 8.349 19.385 ( 0.000 -0.257 -7.193) 7.197 28.528 ( -0.000 2.771 0.823) 2.891 28.596 ( -0.000 4.313 0.531) 4.346 29.097 ( 0.000 1.387 -3.706) 3.957 29.437 ( 0.000 -10.565 6.478) 12.393 29.602 ( 0.000 -1.521 2.684) 3.085 29.630 ( 0.000 -0.325 0.348) 0.476 30.809 ( 0.000 -6.765 4.502) 8.126 33.996 ( -0.000 15.356 -4.236) 15.929 ======================= Grid point 37 (22/90) ======================= q-point: (-0.33 -0.04 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.686 ( 13.371 -13.371 -31.426) 36.676 2.852 ( 20.524 -20.524 -28.691) 40.813 3.952 ( 3.843 -3.843 -6.424) 8.415 4.506 ( 9.142 -9.142 15.148) 19.915 4.569 ( 10.603 -10.603 5.438) 15.950 5.066 ( -2.286 2.286 0.323) 3.248 5.088 ( 1.087 -1.087 -4.792) 5.032 5.711 ( 11.360 -11.360 -58.846) 61.000 6.599 ( 3.238 -3.238 -8.446) 9.607 6.765 ( -1.831 1.831 -3.071) 4.018 6.930 ( -7.996 7.996 0.742) 11.333 7.068 ( -1.372 1.372 1.597) 2.512 8.264 ( 0.526 -0.526 10.887) 10.912 8.781 ( -6.549 6.549 -2.554) 9.607 8.932 ( -0.710 0.710 -5.211) 5.306 9.518 ( -1.339 1.339 -4.960) 5.309 9.793 ( -1.215 1.215 3.018) 3.473 9.817 ( -4.044 4.044 -0.118) 5.720 10.576 ( -2.868 2.868 38.353) 38.567 11.416 ( -4.169 4.169 8.663) 10.478 14.061 ( -2.984 2.984 -4.978) 6.526 15.001 ( -1.659 1.659 1.483) 2.775 15.109 ( -0.288 0.288 8.456) 8.466 15.256 ( 6.736 -6.736 -1.954) 9.724 16.273 ( 0.658 -0.658 2.269) 2.452 16.282 ( 0.798 -0.798 5.315) 5.434 18.984 ( -4.196 4.196 -1.771) 6.193 19.353 ( -2.574 2.574 -8.432) 9.184 28.546 ( -3.820 3.820 -1.134) 5.520 28.639 ( -4.250 4.250 2.483) 6.503 29.168 ( 1.462 -1.462 -4.204) 4.685 29.261 ( 5.505 -5.505 4.729) 9.109 29.575 ( 0.229 -0.229 -0.402) 0.516 29.655 ( 3.540 -3.540 2.126) 5.439 30.746 ( 7.119 -7.119 5.256) 11.357 34.167 ( -12.502 12.502 -0.626) 17.692 ======================= Grid point 39 (23/90) ======================= q-point: (-0.33 -0.04 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.970 ( 7.402 29.000 -25.376) 39.239 4.037 ( 11.873 4.806 1.470) 12.893 4.255 ( 17.502 11.131 -6.047) 21.605 4.880 ( 5.366 5.789 4.428) 9.050 4.919 ( -2.876 -1.695 1.894) 3.838 5.141 ( 2.758 5.077 4.851) 7.544 5.384 ( 13.425 0.139 3.774) 13.946 6.151 ( -4.228 0.564 -10.965) 11.765 6.400 ( -7.623 -1.589 -22.537) 23.844 6.659 ( -0.380 -1.280 -5.077) 5.249 6.830 ( 5.383 -3.798 -20.149) 21.199 7.034 ( 2.856 -0.734 -4.782) 5.618 8.318 ( 1.694 2.958 11.438) 11.935 8.589 ( 1.161 -4.148 0.497) 4.336 8.926 ( 0.799 -2.002 -4.076) 4.611 9.251 ( -7.275 -5.470 2.559) 9.455 9.637 ( -1.273 -3.557 -4.797) 6.106 9.948 ( -3.429 2.929 8.627) 9.734 10.080 ( -11.344 3.061 9.680) 15.224 11.138 ( -7.484 -4.831 3.887) 9.719 14.108 ( 4.941 3.503 1.197) 6.174 14.873 ( -4.278 -4.050 6.075) 8.462 15.055 ( -1.162 3.509 -0.656) 3.754 15.567 ( 4.306 -4.123 0.238) 5.966 16.184 ( -4.654 1.116 -0.319) 4.796 16.323 ( 1.673 1.933 3.981) 4.732 18.781 ( -2.067 0.442 -5.444) 5.840 19.311 ( -0.061 -6.981 -7.386) 10.163 28.420 ( -2.324 -4.292 1.138) 5.012 28.471 ( -1.397 -5.392 0.926) 5.647 29.132 ( -1.469 5.490 -5.605) 7.982 29.491 ( 0.518 -4.750 0.971) 4.876 29.665 ( 2.973 2.756 7.724) 8.723 29.793 ( 4.407 6.678 8.319) 11.542 31.048 ( 2.616 13.379 1.630) 13.729 33.594 ( -8.346 -13.377 -8.939) 18.125 ======================= Grid point 40 (24/90) ======================= q-point: (-0.33 -0.04 0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.811 ( 9.317 29.312 -14.846) 34.153 4.334 ( -5.200 12.297 9.310) 16.277 4.624 ( -0.882 0.186 -8.655) 8.702 4.882 ( -3.980 7.196 6.891) 10.728 5.057 ( 3.588 1.713 0.605) 4.021 5.252 ( -8.860 2.188 15.405) 17.905 5.328 ( -9.394 5.839 5.152) 12.201 6.022 ( 10.001 -9.585 -1.308) 13.914 6.333 ( -6.350 3.241 -27.148) 28.068 6.674 ( 0.009 -0.729 -8.195) 8.228 6.758 ( 1.055 -3.059 -7.320) 8.003 7.167 ( 9.667 -3.775 -30.797) 32.499 8.418 ( 0.192 4.280 12.764) 13.464 8.526 ( -0.739 -3.847 7.027) 8.045 8.942 ( 6.188 -2.622 -2.412) 7.140 9.051 ( 0.472 -6.352 2.357) 6.792 9.543 ( 1.078 -1.290 -4.474) 4.779 9.690 ( -11.459 -2.042 5.049) 12.687 10.240 ( -0.293 10.389 2.677) 10.732 10.877 ( -2.311 -8.048 -1.575) 8.520 14.311 ( 2.807 5.921 6.627) 9.320 14.696 ( -1.797 -5.669 2.168) 6.330 15.117 ( -1.445 4.345 1.680) 4.877 15.486 ( -0.957 -3.994 0.577) 4.148 16.142 ( -2.408 1.711 -3.667) 4.709 16.391 ( 1.859 0.235 1.804) 2.601 18.801 ( 0.894 1.449 -5.182) 5.454 19.149 ( 2.151 -8.545 -6.816) 11.140 28.310 ( 0.593 -3.593 1.061) 3.793 28.356 ( 1.280 -4.682 2.212) 5.334 29.237 ( 0.163 5.365 -5.704) 7.832 29.381 ( -3.241 -2.445 -3.809) 5.567 29.760 ( -0.514 3.186 10.384) 10.874 29.967 ( 3.148 1.354 13.624) 14.048 31.388 ( -10.071 22.544 -2.974) 24.870 33.190 ( 7.101 -20.563 -9.832) 23.873 ======================= Grid point 43 (25/90) ======================= q-point: (-0.20 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.680 ( 0.000 -4.831 -35.988) 36.311 2.093 ( 0.000 -37.136 -30.705) 48.186 3.692 ( 0.000 -8.291 -9.968) 12.965 3.937 ( 0.000 -16.154 -77.120) 78.794 4.549 ( 0.000 -7.563 2.593) 7.995 4.593 ( 0.000 -11.018 0.344) 11.023 5.279 ( -0.000 1.591 18.084) 18.154 5.398 ( 0.000 -8.259 18.177) 19.965 6.160 ( 0.000 -1.608 -25.481) 25.532 6.715 ( -0.000 2.090 -3.546) 4.115 7.015 ( -0.000 2.829 -0.681) 2.910 7.029 ( 0.000 0.835 -6.261) 6.316 8.616 ( -0.000 3.263 16.339) 16.662 8.767 ( -0.000 5.101 -1.418) 5.295 8.839 ( 0.000 -0.101 -5.239) 5.240 9.421 ( 0.000 -1.947 -4.183) 4.614 9.766 ( -0.000 9.629 -2.383) 9.920 9.888 ( 0.000 -0.877 -1.823) 2.023 11.372 ( -0.000 17.325 28.135) 33.042 11.626 ( -0.000 4.847 6.650) 8.229 13.991 ( -0.000 6.600 -6.098) 8.986 14.921 ( 0.000 0.334 -5.518) 5.528 15.134 ( 0.000 -14.315 -1.282) 14.372 15.430 ( -0.000 3.313 17.144) 17.461 16.365 ( -0.000 -0.698 5.906) 5.947 16.385 ( -0.000 -0.989 5.937) 6.018 18.952 ( -0.000 13.162 -7.653) 15.225 19.172 ( 0.000 -0.283 -12.130) 12.133 28.561 ( -0.000 2.163 -1.717) 2.762 28.735 ( -0.000 4.469 2.491) 5.116 29.018 ( 0.000 1.198 -5.974) 6.093 29.292 ( 0.000 -19.541 7.068) 20.781 29.651 ( -0.000 -0.812 3.531) 3.623 29.653 ( -0.000 -1.414 4.787) 4.992 30.801 ( 0.000 -4.838 6.540) 8.135 34.257 ( -0.000 22.310 -8.040) 23.715 ======================= Grid point 45 (26/90) ======================= q-point: (-0.20 -0.05 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.249 ( 9.635 33.890 -26.002) 43.789 3.013 ( 36.810 11.658 -24.252) 45.597 4.010 ( 14.064 7.232 -4.224) 16.369 4.503 ( 26.280 7.299 -53.432) 59.990 4.890 ( 12.709 11.015 0.272) 16.820 4.919 ( 9.628 5.750 0.363) 11.220 5.228 ( 0.269 -1.134 14.469) 14.516 5.586 ( 4.537 2.725 10.448) 11.712 6.213 ( 2.578 -0.534 -23.332) 23.480 6.624 ( -4.342 -3.166 -4.438) 6.970 6.738 ( -9.944 -9.260 1.069) 13.630 7.080 ( -2.498 2.518 4.518) 5.744 8.507 ( -6.440 0.822 -1.060) 6.578 8.662 ( 0.762 -3.949 9.517) 10.332 8.821 ( 0.149 -1.440 -3.039) 3.366 9.365 ( -4.002 -6.060 -4.147) 8.362 9.627 ( -6.690 2.410 -2.305) 7.475 9.882 ( 5.230 -0.857 -0.710) 5.347 10.822 ( -25.035 -6.393 7.453) 26.892 11.430 ( -8.890 -4.846 5.562) 11.552 14.009 ( 6.090 3.296 1.456) 7.076 14.941 ( -0.685 2.230 -3.662) 4.342 15.296 ( -5.498 -1.319 14.114) 15.204 15.415 ( 9.588 -0.785 0.700) 9.646 16.322 ( -6.263 -0.676 1.477) 6.470 16.387 ( 0.517 -0.915 4.181) 4.311 18.700 ( -6.392 -1.300 -10.893) 12.696 19.100 ( -0.318 -6.146 -12.633) 14.052 28.467 ( -2.044 -3.810 -0.302) 4.334 28.605 ( -4.348 -3.159 4.593) 7.070 29.025 ( -1.358 2.765 -7.163) 7.797 29.526 ( -1.251 -5.654 1.768) 6.054 29.774 ( 10.407 7.984 16.462) 21.049 29.869 ( 8.172 8.088 10.813) 15.783 31.002 ( 6.116 8.330 3.427) 10.887 33.607 ( -19.782 -14.859 -19.486) 31.493 ======================= Grid point 46 (27/90) ======================= q-point: (-0.20 -0.05 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.251 ( 14.709 34.193 -14.441) 39.926 4.000 ( 22.540 21.208 -17.855) 35.730 4.504 ( 10.736 9.799 0.817) 14.559 4.847 ( -1.810 -8.566 0.754) 8.787 5.127 ( 13.038 7.953 -13.464) 20.360 5.448 ( 8.604 11.311 0.985) 14.245 5.512 ( 10.092 10.715 6.679) 16.164 5.660 ( 0.527 2.600 -14.648) 14.886 6.093 ( -4.352 -16.356 -4.139) 17.424 6.255 ( -11.471 -1.487 -18.399) 21.733 6.526 ( -2.036 -2.645 -5.870) 6.753 6.952 ( -5.574 -7.223 4.829) 10.323 8.466 ( 2.966 -0.574 -3.536) 4.651 8.652 ( 0.625 0.905 6.611) 6.702 8.802 ( 0.506 -0.824 -2.540) 2.717 9.130 ( -3.932 -6.935 0.359) 7.980 9.487 ( -2.338 -2.099 -1.699) 3.572 10.144 ( -2.992 1.085 -2.272) 3.911 10.178 ( -9.977 0.396 1.972) 10.178 11.074 ( -11.041 -8.826 3.592) 14.584 14.303 ( 9.390 7.431 7.128) 13.936 14.910 ( -4.766 -2.812 6.112) 8.245 15.202 ( -2.509 4.050 4.509) 6.560 15.511 ( 2.604 -3.601 2.978) 5.349 16.151 ( -6.396 0.382 -5.172) 8.234 16.355 ( 1.918 -4.613 0.580) 5.030 18.645 ( 0.124 1.215 -8.462) 8.550 18.937 ( -0.808 -7.505 -11.552) 13.799 28.363 ( -0.878 -2.590 2.379) 3.624 28.451 ( -2.717 -3.849 5.805) 7.476 29.081 ( 0.507 3.679 -8.024) 8.842 29.364 ( -3.570 -4.579 -4.082) 7.098 30.041 ( 0.810 8.335 15.671) 17.768 30.204 ( 9.367 2.504 21.785) 23.845 31.385 ( 2.889 18.538 -3.971) 19.177 32.916 ( -9.458 -21.309 -19.692) 30.517 ======================= Grid point 47 (28/90) ======================= q-point: (-0.20 -0.05 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.119 ( -4.222 4.222 -5.507) 8.123 4.171 ( -2.651 2.651 -10.336) 10.995 4.731 ( -5.802 5.802 -6.700) 10.593 4.961 ( 0.074 -0.074 -3.098) 3.100 5.191 ( -6.241 6.241 4.878) 10.085 5.578 ( 2.369 -2.369 6.362) 7.191 5.654 ( -2.268 2.268 11.144) 11.597 5.823 ( 8.318 -8.318 -11.083) 16.162 5.844 ( -7.765 7.765 -8.989) 14.191 6.149 ( 3.508 -3.508 -36.910) 37.242 6.602 ( 1.591 -1.591 -4.381) 4.926 6.620 ( 3.270 -3.270 -2.905) 5.461 8.557 ( -0.770 0.770 -0.032) 1.089 8.612 ( 0.914 -0.914 -0.215) 1.310 8.898 ( 1.935 -1.935 0.039) 2.736 8.918 ( 3.453 -3.453 2.394) 5.439 9.617 ( -3.064 3.064 -2.376) 4.942 9.641 ( -1.726 1.726 -1.436) 2.832 10.527 ( -5.357 5.357 4.157) 8.641 10.701 ( 2.992 -2.992 -0.214) 4.237 14.630 ( -1.240 1.240 12.239) 12.364 14.669 ( 0.740 -0.740 6.193) 6.281 15.297 ( -3.653 3.653 4.744) 7.014 15.422 ( 0.958 -0.958 -1.040) 1.708 16.112 ( -2.497 2.497 -2.976) 4.619 16.311 ( 5.138 -5.138 -3.819) 8.209 18.692 ( -1.401 1.401 -8.112) 8.350 18.816 ( 4.516 -4.516 -10.251) 12.077 28.333 ( -0.032 0.032 4.705) 4.705 28.370 ( 1.660 -1.660 5.033) 5.553 29.186 ( -1.414 1.414 -7.199) 7.472 29.216 ( 0.014 -0.014 -7.252) 7.252 30.141 ( -4.336 4.336 18.277) 19.278 30.327 ( 3.908 -3.908 22.447) 23.118 31.714 ( -18.894 18.894 -10.511) 28.714 32.494 ( 17.242 -17.242 -16.193) 29.270 ======================= Grid point 51 (29/90) ======================= q-point: (-0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( 0.000 -0.000 -39.355) 39.355 0.830 ( 0.000 -0.000 -39.355) 39.355 1.933 ( 0.000 -0.000 -91.396) 91.396 3.409 ( 0.000 -0.000 -6.436) 6.436 4.475 ( 0.000 -0.000 -0.252) 0.252 4.475 ( 0.000 -0.000 -0.252) 0.252 5.644 ( 0.000 -0.000 -19.290) 19.290 5.746 ( -0.000 0.000 22.733) 22.733 5.746 ( -0.000 0.000 22.733) 22.733 6.674 ( 0.000 -0.000 -2.275) 2.275 6.822 ( 0.000 -0.000 -13.929) 13.929 6.822 ( 0.000 -0.000 -13.929) 13.929 8.744 ( 0.000 -0.000 -3.347) 3.347 8.744 ( 0.000 -0.000 -3.347) 3.347 9.014 ( -0.000 0.000 12.944) 12.944 9.342 ( 0.000 -0.000 -1.866) 1.866 9.835 ( 0.000 -0.000 -1.732) 1.732 9.835 ( 0.000 -0.000 -1.732) 1.732 11.787 ( -0.000 0.000 3.629) 3.629 12.260 ( -0.000 0.000 25.761) 25.761 13.994 ( 0.000 -0.000 -7.097) 7.097 14.825 ( 0.000 -0.000 -3.666) 3.666 14.825 ( 0.000 -0.000 -3.666) 3.666 15.824 ( -0.000 0.000 14.635) 14.635 16.468 ( -0.000 0.000 4.156) 4.156 16.468 ( -0.000 0.000 4.156) 4.156 18.899 ( 0.000 -0.000 -11.544) 11.544 19.111 ( 0.000 -0.000 -0.568) 0.568 28.552 ( 0.000 -0.000 -1.383) 1.383 28.872 ( -0.000 0.000 2.516) 2.516 28.921 ( 0.000 -0.000 -3.998) 3.998 28.921 ( 0.000 -0.000 -3.998) 3.998 29.725 ( -0.000 0.000 3.228) 3.228 29.725 ( -0.000 0.000 3.228) 3.228 30.873 ( -0.000 0.000 4.575) 4.575 34.548 ( -0.000 0.000 0.287) 0.287 ======================= Grid point 52 (30/90) ======================= q-point: (-0.06 -0.06 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.462 ( 24.636 24.636 -20.968) 40.663 1.767 ( 32.599 32.599 -18.953) 49.846 2.566 ( 25.335 25.335 -67.611) 76.517 3.636 ( 10.341 10.341 -4.862) 15.411 4.665 ( 8.720 8.720 -0.343) 12.337 4.699 ( 10.161 10.161 0.957) 14.401 5.444 ( -6.929 -6.929 -7.345) 12.247 5.893 ( 4.029 4.029 8.396) 10.147 5.922 ( 2.707 2.707 18.530) 18.921 6.610 ( -3.324 -3.324 -4.654) 6.615 6.752 ( -3.464 -3.464 -9.457) 10.650 7.295 ( 10.290 10.290 26.721) 30.427 8.605 ( -5.912 -5.912 -3.565) 9.090 8.672 ( -2.794 -2.794 -3.421) 5.226 8.986 ( -1.377 -1.377 10.184) 10.369 9.321 ( -2.528 -2.528 -4.992) 6.140 9.720 ( 0.322 0.322 -7.395) 7.409 9.755 ( -3.738 -3.738 -1.122) 5.405 11.194 ( -24.768 -24.768 -28.299) 45.031 11.678 ( -5.190 -5.190 3.419) 8.097 13.952 ( 4.870 4.870 4.459) 8.205 14.857 ( 1.572 1.572 -3.207) 3.903 15.250 ( 7.621 7.621 5.244) 11.986 15.723 ( -4.464 -4.464 13.138) 14.576 16.437 ( -4.893 -4.893 -3.042) 7.558 16.475 ( -0.075 -0.075 4.612) 4.613 18.556 ( -7.951 -7.951 -19.581) 22.579 18.853 ( -2.087 -2.087 -11.283) 11.662 28.503 ( -1.943 -1.943 -0.459) 2.786 28.789 ( -2.273 -2.273 5.449) 6.327 28.913 ( -0.300 -0.300 -4.636) 4.656 29.612 ( -4.730 -4.730 0.734) 6.730 29.864 ( 6.346 6.346 4.133) 9.880 30.017 ( 23.204 23.204 44.813) 55.543 30.964 ( 4.178 4.178 3.375) 6.804 33.485 ( -25.744 -25.744 -43.756) 56.922 ======================= Grid point 53 (31/90) ======================= q-point: (-0.06 -0.06 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.564 ( 26.520 26.520 -10.576) 38.968 3.137 ( 31.691 31.691 -11.054) 46.161 3.719 ( 28.222 28.222 -42.008) 57.946 4.190 ( 15.348 15.348 -2.595) 21.860 4.988 ( -7.553 -7.553 -1.513) 10.788 5.136 ( 12.990 12.990 -0.547) 18.378 5.344 ( 12.270 12.270 -2.905) 17.593 5.931 ( -2.682 -2.682 10.690) 11.343 5.987 ( -0.573 -0.573 2.876) 2.988 6.347 ( -10.227 -10.227 -7.865) 16.463 6.551 ( -5.614 -5.614 -1.467) 8.074 7.350 ( -6.655 -6.655 19.931) 22.041 8.382 ( -3.085 -3.085 -4.084) 5.977 8.603 ( 0.744 0.744 -3.784) 3.928 8.896 ( -3.194 -3.194 4.254) 6.205 9.200 ( -2.383 -2.383 -0.905) 3.490 9.560 ( -4.832 -4.832 0.097) 6.834 9.955 ( 9.144 9.144 -1.285) 12.995 10.369 ( -17.350 -17.350 -20.588) 32.030 11.369 ( -9.456 -9.456 2.843) 13.671 14.276 ( 9.622 9.622 9.022) 16.327 14.955 ( 3.068 3.068 -1.205) 4.503 15.488 ( -6.434 -6.434 9.824) 13.391 15.502 ( 4.890 4.890 5.105) 8.596 16.117 ( -8.278 -8.278 -12.011) 16.772 16.423 ( -2.730 -2.730 3.868) 5.465 18.457 ( 0.557 0.557 -8.341) 8.378 18.739 ( -3.163 -3.163 -10.194) 11.132 28.430 ( -1.161 -1.161 1.706) 2.367 28.663 ( -3.574 -3.574 6.679) 8.376 28.915 ( 0.664 0.664 -5.856) 5.930 29.378 ( -5.963 -5.963 -3.427) 9.103 30.208 ( 9.578 9.578 8.334) 15.904 30.619 ( 8.061 8.061 37.338) 39.040 31.198 ( 6.880 6.880 -1.665) 9.871 32.656 ( -16.615 -16.615 -34.385) 41.647 ======================= Grid point 54 (32/90) ======================= q-point: (-0.06 -0.06 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.569 ( 21.194 21.194 -10.429) 31.736 4.143 ( 5.025 5.025 -11.454) 13.479 4.633 ( 2.283 2.283 -2.366) 4.002 4.745 ( 13.720 13.720 -3.379) 19.695 4.869 ( 20.948 20.948 -21.195) 36.426 5.542 ( -1.121 -1.121 0.099) 1.588 5.649 ( -7.509 -7.509 -5.527) 11.971 5.754 ( -17.123 -17.123 -3.701) 24.497 5.800 ( 5.301 5.301 5.955) 9.574 6.036 ( 4.864 4.864 8.822) 11.187 6.358 ( 1.462 1.462 -6.759) 7.068 6.874 ( -14.719 -14.719 6.536) 21.817 8.420 ( 4.681 4.681 -3.177) 7.342 8.680 ( -5.937 -5.937 -0.676) 8.423 8.801 ( 7.016 7.016 0.699) 9.947 9.083 ( -4.350 -4.350 7.904) 10.016 9.450 ( 0.757 0.757 -3.739) 3.889 9.717 ( -12.409 -12.409 -15.379) 23.333 10.413 ( 11.986 11.986 0.583) 16.961 10.918 ( -11.907 -11.907 1.980) 16.954 14.690 ( 9.783 9.783 10.780) 17.540 15.017 ( -3.664 -3.664 9.815) 11.099 15.299 ( 0.928 0.928 -1.617) 2.083 15.504 ( -5.546 -5.546 0.872) 7.892 16.005 ( 4.132 4.132 -7.117) 9.209 16.243 ( -5.711 -5.711 0.615) 8.101 18.513 ( 1.883 1.883 -6.615) 7.131 18.611 ( -2.825 -2.825 -8.213) 9.133 28.427 ( 1.094 1.094 4.433) 4.695 28.518 ( -3.113 -3.113 6.479) 7.834 28.985 ( 2.809 2.809 -6.824) 7.896 29.147 ( -4.909 -4.909 -6.297) 9.373 30.589 ( 7.713 7.713 18.862) 21.789 30.770 ( -0.516 -0.516 29.859) 29.868 31.536 ( 9.714 9.714 -13.383) 19.179 32.025 ( -13.747 -13.747 -25.638) 32.175 ======================= Grid point 58 (33/90) ======================= q-point: ( 0.07 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.419 ( -0.000 20.074 0.000) 20.074 0.909 ( -0.000 43.169 0.000) 43.169 1.553 ( -0.000 73.242 0.000) 73.242 3.468 ( -0.000 11.935 0.000) 11.935 4.567 ( -0.000 8.898 0.000) 8.898 4.594 ( -0.000 11.271 0.000) 11.271 5.386 ( 0.000 -4.377 -0.000) 4.377 6.079 ( -0.000 0.329 0.000) 0.329 6.105 ( -0.000 1.907 0.000) 1.907 6.535 ( 0.000 -4.077 -0.000) 4.077 6.656 ( 0.000 -0.232 -0.000) 0.232 8.331 ( 0.000 -7.862 -0.000) 7.862 8.567 ( 0.000 -10.473 -0.000) 10.473 8.707 ( 0.000 -0.059 -0.000) 0.059 8.995 ( -0.000 5.108 0.000) 5.108 9.122 ( 0.000 -2.774 -0.000) 2.774 9.333 ( -0.000 0.896 0.000) 0.896 9.835 ( -0.000 1.761 0.000) 1.761 10.623 ( 0.000 -13.599 -0.000) 13.599 11.769 ( 0.000 -5.363 -0.000) 5.363 13.972 ( -0.000 6.566 0.000) 6.566 14.782 ( 0.000 -0.306 -0.000) 0.306 15.366 ( -0.000 7.240 0.000) 7.240 15.924 ( 0.000 -6.614 -0.000) 6.614 16.428 ( 0.000 -7.693 -0.000) 7.693 16.521 ( -0.000 0.738 0.000) 0.738 18.239 ( -0.000 2.876 0.000) 2.876 18.764 ( 0.000 -0.019 -0.000) 0.019 28.516 ( 0.000 -1.826 -0.000) 1.826 28.866 ( 0.000 -1.135 -0.000) 1.135 28.879 ( 0.000 -1.956 -0.000) 1.956 29.738 ( 0.000 -2.272 -0.000) 2.272 29.777 ( -0.000 1.603 0.000) 1.603 30.927 ( -0.000 0.348 0.000) 0.348 31.004 ( -0.000 6.227 0.000) 6.227 32.578 ( 0.000 -4.490 -0.000) 4.490 ======================= Grid point 59 (34/90) ======================= q-point: ( 0.07 -0.07 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.763 ( 64.381 9.591 0.000) 65.092 1.979 ( 17.931 35.484 0.000) 39.757 3.040 ( 3.263 65.036 0.000) 65.118 3.907 ( 8.773 19.384 0.000) 21.277 4.907 ( 7.991 14.388 0.000) 16.459 5.021 ( 10.779 17.696 0.000) 20.721 5.149 ( -8.905 -8.346 -0.000) 12.205 6.063 ( -0.706 -5.574 -0.000) 5.618 6.128 ( 1.811 -1.056 -0.000) 2.097 6.363 ( -6.347 -6.232 -0.000) 8.895 6.604 ( -2.127 -3.360 -0.000) 3.976 7.941 ( -11.709 -14.362 -0.000) 18.530 8.365 ( -0.198 -6.293 -0.000) 6.296 8.623 ( -6.119 0.850 -0.000) 6.177 9.014 ( -2.456 -5.014 -0.000) 5.583 9.136 ( 3.185 3.696 0.000) 4.879 9.525 ( 10.702 -3.147 0.000) 11.155 9.810 ( -3.984 6.782 0.000) 7.865 10.247 ( -2.441 -20.376 -0.000) 20.522 11.553 ( -5.059 -10.099 -0.000) 11.296 14.221 ( 6.049 10.430 0.000) 12.057 14.835 ( 5.226 -0.068 0.000) 5.226 15.550 ( -1.129 12.401 0.000) 12.452 15.695 ( -2.303 -11.959 -0.000) 12.179 16.133 ( -8.239 -10.374 -0.000) 13.248 16.526 ( -1.855 -0.029 -0.000) 1.855 18.327 ( 1.355 3.308 0.000) 3.575 18.701 ( -4.499 -0.530 -0.000) 4.530 28.465 ( -0.699 -1.448 -0.000) 1.608 28.801 ( -1.827 -3.519 -0.000) 3.965 28.840 ( 0.521 -1.416 -0.000) 1.508 29.498 ( -8.975 -5.861 -0.000) 10.720 30.034 ( 13.339 4.901 0.000) 14.211 31.030 ( 7.886 -0.417 0.000) 7.897 31.198 ( 1.032 9.600 0.000) 9.655 32.323 ( -11.078 -7.475 -0.000) 13.364 ======================= Grid point 60 (35/90) ======================= q-point: ( 0.07 -0.07 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.024 ( 18.572 27.550 0.000) 33.225 3.240 ( 58.133 7.739 0.000) 58.646 4.272 ( 1.857 37.060 0.000) 37.107 4.535 ( 10.503 18.545 0.000) 21.313 4.762 ( -10.517 1.566 -0.000) 10.633 5.410 ( 9.383 11.724 0.000) 15.016 5.606 ( 7.340 -7.410 -0.000) 10.430 5.811 ( 9.681 0.968 0.000) 9.729 6.007 ( -12.146 -9.192 -0.000) 15.232 6.075 ( -7.571 0.464 -0.000) 7.585 6.408 ( -6.579 -7.075 -0.000) 9.661 7.310 ( -15.114 -18.990 -0.000) 24.270 8.342 ( -0.644 4.320 0.000) 4.367 8.645 ( 4.411 6.579 0.000) 7.921 8.807 ( -5.365 -7.252 -0.000) 9.021 9.257 ( 2.395 2.367 0.000) 3.367 9.461 ( -2.852 -4.562 -0.000) 5.380 9.668 ( -8.473 -19.925 -0.000) 21.652 10.161 ( 11.227 10.843 0.000) 15.608 11.160 ( -8.873 -13.257 -0.000) 15.952 14.608 ( 9.799 9.713 0.000) 13.798 15.004 ( 8.435 3.014 0.000) 8.957 15.363 ( -2.773 -14.426 -0.000) 14.690 15.719 ( -11.009 -9.321 -0.000) 14.425 15.830 ( 1.166 14.002 0.000) 14.050 16.410 ( -7.310 -2.095 -0.000) 7.604 18.413 ( 0.941 2.676 0.000) 2.837 18.586 ( -4.463 -0.968 -0.000) 4.567 28.455 ( 0.794 0.777 0.000) 1.111 28.669 ( -2.987 -3.992 -0.000) 4.986 28.852 ( 2.325 0.268 0.000) 2.340 29.193 ( -7.052 -6.466 -0.000) 9.568 30.489 ( 18.942 5.766 0.000) 19.801 31.159 ( 9.532 -6.973 -0.000) 11.810 31.394 ( -2.565 10.133 0.000) 10.453 31.871 ( -18.055 -4.699 -0.000) 18.656 ======================= Grid point 61 (36/90) ======================= q-point: ( 0.07 -0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.843 ( -16.077 -12.442 -0.000) 20.329 3.843 ( 12.442 16.077 0.000) 20.329 4.577 ( -0.737 -35.056 -0.000) 35.064 4.577 ( 35.056 0.737 0.000) 35.064 5.238 ( -11.322 1.240 -0.000) 11.390 5.238 ( -1.240 11.322 0.000) 11.390 5.637 ( -6.023 6.006 0.000) 8.506 5.637 ( -6.006 6.023 0.000) 8.506 6.055 ( -10.358 -6.740 -0.000) 12.358 6.055 ( 6.740 10.358 0.000) 12.358 6.553 ( -17.385 -20.425 -0.000) 26.822 6.553 ( 20.425 17.385 0.000) 26.822 8.521 ( -7.226 -5.814 -0.000) 9.275 8.521 ( 5.814 7.227 0.000) 9.275 9.065 ( -11.219 -14.115 -0.000) 18.030 9.065 ( 14.115 11.219 0.000) 18.030 9.347 ( -1.391 -1.179 -0.000) 1.824 9.347 ( 1.179 1.391 0.000) 1.824 10.663 ( -10.646 -13.966 -0.000) 17.561 10.663 ( 13.966 10.646 0.000) 17.561 14.998 ( -3.921 -11.891 -0.000) 12.521 14.998 ( 11.891 3.921 0.000) 12.521 15.315 ( -8.213 -8.387 -0.000) 11.739 15.315 ( 8.387 8.213 0.000) 11.739 16.150 ( -11.612 -2.250 -0.000) 11.828 16.150 ( 2.250 11.612 0.000) 11.828 18.488 ( -2.708 -0.311 -0.000) 2.725 18.488 ( 0.311 2.708 0.000) 2.725 28.533 ( -2.461 -2.688 -0.000) 3.644 28.533 ( 2.688 2.461 0.000) 3.644 28.964 ( -3.404 -4.676 -0.000) 5.784 28.964 ( 4.676 3.404 0.000) 5.784 30.990 ( 6.445 -16.387 -0.000) 17.608 30.990 ( 16.387 -6.445 0.000) 17.608 31.531 ( -11.261 9.998 0.000) 15.060 31.531 ( -9.998 11.261 0.000) 15.060 ======================= Grid point 66 (37/90) ======================= q-point: ( 0.21 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( -0.000 13.655 27.671) 30.857 2.258 ( -0.000 34.455 33.934) 48.360 3.368 ( -0.000 55.696 36.537) 66.611 3.849 ( -0.000 19.311 3.170) 19.570 4.807 ( -0.000 13.975 -1.272) 14.033 4.886 ( -0.000 15.714 -1.523) 15.787 5.447 ( -0.000 -6.539 15.258) 16.601 5.709 ( 0.000 -1.428 -24.535) 24.577 6.045 ( 0.000 -1.878 -2.792) 3.365 6.577 ( 0.000 -3.896 4.192) 5.723 6.790 ( -0.000 -1.945 13.267) 13.409 7.337 ( 0.000 2.204 -36.073) 36.140 8.424 ( 0.000 -8.000 3.838) 8.873 8.747 ( -0.000 0.244 3.667) 3.676 8.948 ( 0.000 -3.503 -8.482) 9.177 9.385 ( -0.000 1.568 2.737) 3.154 9.444 ( 0.000 -8.832 9.847) 13.227 9.899 ( -0.000 3.167 0.830) 3.274 10.679 ( 0.000 -34.758 27.274) 44.181 11.573 ( 0.000 -9.931 -3.089) 10.400 14.059 ( -0.000 10.291 -6.805) 12.337 14.812 ( -0.000 -0.594 3.614) 3.662 15.475 ( -0.000 12.828 -4.971) 13.758 15.616 ( 0.000 -9.369 -11.197) 14.599 16.309 ( 0.000 -11.410 4.586) 12.298 16.499 ( 0.000 1.496 -4.148) 4.410 18.458 ( -0.000 -2.860 11.944) 12.281 18.905 ( -0.000 -0.315 12.117) 12.121 28.488 ( 0.000 -1.893 1.288) 2.289 28.750 ( 0.000 -3.661 -5.674) 6.753 28.874 ( 0.000 -2.116 3.853) 4.396 29.660 ( 0.000 -4.097 0.096) 4.098 29.791 ( -0.000 3.151 -3.352) 4.600 30.334 ( -0.000 21.162 -40.732) 45.902 31.002 ( -0.000 4.444 -4.055) 6.016 33.176 ( 0.000 -22.304 39.792) 45.616 ======================= Grid point 67 (38/90) ======================= q-point: ( 0.21 -0.08 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.092 ( 48.302 12.642 11.717) 51.285 3.075 ( 13.386 27.949 29.362) 42.690 4.357 ( 5.229 22.226 0.017) 22.832 4.496 ( 1.932 46.439 22.339) 51.569 5.020 ( -7.192 -6.491 1.766) 9.848 5.205 ( 8.098 13.670 -2.412) 16.071 5.442 ( 5.431 14.305 4.955) 16.084 5.717 ( 1.041 -13.712 -11.501) 17.927 5.834 ( 4.445 -11.822 -0.735) 12.652 6.427 ( -7.280 -3.906 6.185) 10.320 6.598 ( -9.732 -4.370 5.046) 11.801 7.251 ( -1.127 -11.333 -21.349) 24.197 8.393 ( 0.600 4.429 3.388) 5.608 8.696 ( -4.159 1.733 3.594) 5.764 8.843 ( -1.142 -5.546 -3.507) 6.661 9.237 ( -4.040 -1.179 1.694) 4.536 9.484 ( 1.907 -3.513 1.237) 4.184 9.986 ( 3.789 -1.119 6.744) 7.817 10.049 ( -0.159 -18.180 12.585) 22.112 11.279 ( -4.733 -13.227 -2.137) 14.210 14.347 ( 4.595 11.558 -8.388) 15.003 14.861 ( 5.595 -0.162 2.327) 6.061 15.347 ( -1.032 -13.053 -5.756) 14.303 15.678 ( -3.437 5.346 -7.830) 10.085 16.060 ( -2.973 -4.347 7.034) 8.787 16.498 ( -3.782 1.446 -3.293) 5.219 18.466 ( 0.474 1.880 6.230) 6.525 18.827 ( -5.719 -0.301 11.570) 12.910 28.441 ( -1.409 -0.461 -0.418) 1.540 28.646 ( -2.144 -3.797 -5.863) 7.307 28.861 ( 2.948 -1.719 4.893) 5.966 29.410 ( -7.972 -6.348 3.737) 10.855 30.049 ( 13.237 3.039 -6.178) 14.920 30.698 ( 5.907 6.671 -29.560) 30.874 31.137 ( 3.104 4.279 -6.414) 8.312 32.722 ( -11.932 -8.273 32.313) 35.425 ======================= Grid point 68 (39/90) ======================= q-point: ( 0.21 -0.08 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.371 ( 44.599 12.947 2.299) 46.497 3.874 ( 17.974 13.366 21.957) 31.366 4.404 ( -9.598 -19.343 4.249) 22.007 4.851 ( -6.601 -9.564 17.226) 20.779 5.156 ( 7.627 0.763 -2.558) 8.081 5.376 ( -0.883 20.820 7.875) 22.277 5.684 ( 2.635 1.854 4.217) 5.308 5.722 ( 2.821 6.327 -8.234) 10.761 5.964 ( 7.345 3.311 -13.146) 15.418 6.119 ( -14.790 -1.183 0.165) 14.838 6.381 ( 0.615 2.475 7.932) 8.332 6.832 ( -10.425 -15.517 -2.158) 18.818 8.505 ( -1.496 6.006 2.996) 6.876 8.660 ( -3.755 -4.949 0.210) 6.216 8.825 ( 5.217 8.019 1.233) 9.646 9.129 ( -5.445 -2.003 -4.138) 7.126 9.409 ( 1.001 -2.812 3.473) 4.580 9.584 ( -2.424 -12.717 12.085) 17.710 10.356 ( 12.628 7.817 -1.710) 14.950 10.858 ( -7.927 -13.385 -0.147) 15.557 14.672 ( 7.349 6.645 -7.368) 12.348 14.954 ( -0.176 -5.649 -8.458) 10.172 15.160 ( 8.318 -2.161 3.599) 9.318 15.469 ( -6.034 -10.411 -2.586) 12.308 16.131 ( -2.078 10.223 -0.944) 10.475 16.398 ( -8.405 2.136 0.579) 8.692 18.524 ( 0.577 2.010 4.860) 5.291 18.704 ( -5.840 1.298 10.642) 12.209 28.431 ( 0.134 0.706 -3.951) 4.016 28.529 ( -2.680 -1.729 -4.914) 5.859 28.937 ( 5.423 0.768 6.353) 8.388 29.135 ( -4.774 -6.556 6.428) 10.349 30.361 ( 11.557 -0.834 -14.535) 18.588 30.841 ( 6.430 -4.624 -16.854) 18.623 31.260 ( 2.557 0.914 -6.276) 6.838 32.396 ( -14.970 5.673 27.523) 31.840 ======================= Grid point 73 (40/90) ======================= q-point: ( 0.34 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.021 ( -0.000 10.380 29.104) 30.899 3.583 ( -0.000 28.776 28.865) 40.758 4.259 ( -0.000 16.262 -5.137) 17.054 4.965 ( -0.000 6.063 5.757) 8.361 4.971 ( -0.000 7.937 -9.704) 12.537 5.166 ( -0.000 26.475 21.119) 33.866 5.246 ( 0.000 3.114 -14.025) 14.366 5.629 ( -0.000 -0.412 11.548) 11.555 6.185 ( -0.000 -7.710 28.357) 29.386 6.586 ( 0.000 -2.833 4.526) 5.339 6.688 ( 0.000 -6.656 -18.642) 19.795 6.960 ( -0.000 -2.351 6.581) 6.988 8.443 ( -0.000 2.420 0.613) 2.496 8.699 ( 0.000 -0.190 -8.840) 8.842 8.858 ( -0.000 0.961 5.118) 5.207 9.344 ( 0.000 -7.448 -0.053) 7.448 9.514 ( -0.000 1.496 6.357) 6.531 9.980 ( -0.000 3.454 -0.244) 3.462 10.250 ( 0.000 -30.157 -0.893) 30.170 11.268 ( 0.000 -11.197 -3.532) 11.740 14.141 ( -0.000 9.785 -5.856) 11.404 14.897 ( -0.000 -0.790 5.587) 5.642 15.155 ( 0.000 -8.812 -12.213) 15.060 15.620 ( -0.000 4.736 -1.584) 4.994 16.173 ( 0.000 -5.978 1.715) 6.220 16.421 ( 0.000 1.963 -6.438) 6.731 18.625 ( -0.000 -1.044 8.489) 8.553 19.174 ( -0.000 -0.442 12.948) 12.955 28.484 ( 0.000 -1.655 0.474) 1.722 28.566 ( 0.000 -2.372 -3.363) 4.115 28.930 ( -0.000 -2.759 6.166) 6.755 29.584 ( 0.000 -5.337 1.651) 5.587 29.770 ( -0.000 4.087 -5.902) 7.179 30.022 ( -0.000 12.243 -24.781) 27.641 30.982 ( 0.000 1.628 -4.212) 4.516 33.429 ( 0.000 -11.149 21.222) 23.973 ======================= Grid point 74 (41/90) ======================= q-point: ( 0.34 -0.09 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.677 ( 37.017 10.026 19.939) 43.224 4.148 ( 6.473 16.583 25.370) 30.993 4.525 ( -3.318 -3.011 -9.435) 10.445 4.871 ( 7.639 -9.676 -5.385) 13.453 5.102 ( -0.578 2.619 -6.606) 7.130 5.369 ( 4.260 -3.704 -8.645) 10.325 5.454 ( 6.191 -2.877 -10.404) 12.444 5.732 ( -0.759 14.065 16.118) 21.406 6.124 ( 0.915 2.814 33.574) 33.704 6.419 ( -13.714 1.277 2.350) 13.973 6.550 ( -1.097 0.206 6.088) 6.189 6.934 ( -0.317 -4.238 3.624) 5.586 8.556 ( 1.219 3.537 -5.165) 6.378 8.687 ( -4.001 2.845 -0.716) 4.961 8.877 ( -0.450 4.334 5.367) 6.913 9.195 ( -3.586 -1.808 -1.169) 4.183 9.490 ( -2.936 -2.234 5.108) 6.301 9.745 ( 2.857 -19.634 1.673) 19.911 10.110 ( 6.328 3.467 -2.277) 7.566 10.990 ( -4.483 -10.057 0.490) 11.022 14.382 ( 3.360 8.854 -9.491) 13.408 14.857 ( -2.227 -4.493 -1.672) 5.286 15.029 ( 5.442 -3.774 -1.995) 6.917 15.520 ( -2.209 -9.820 0.255) 10.069 16.162 ( -2.719 5.964 -1.446) 6.713 16.458 ( -1.063 2.310 -4.488) 5.158 18.643 ( 0.549 1.569 7.174) 7.364 19.098 ( -5.943 0.595 12.798) 14.123 28.414 ( -3.090 -0.560 -1.669) 3.557 28.498 ( -3.575 -0.064 -2.429) 4.322 28.958 ( 6.537 -1.461 7.154) 9.800 29.365 ( -4.614 -7.477 5.067) 10.142 29.928 ( 5.007 2.579 -10.324) 11.761 30.265 ( 5.588 3.899 -22.179) 23.202 31.057 ( 6.923 -2.563 -3.897) 8.347 33.196 ( -10.754 0.935 21.478) 24.038 ======================= Grid point 75 (42/90) ======================= q-point: ( 0.34 -0.09 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.715 ( 15.912 -15.911 10.311) 24.752 3.761 ( 16.518 -16.518 11.016) 25.828 4.576 ( 1.827 -1.827 25.787) 25.916 4.717 ( 2.635 -2.635 -15.752) 16.187 5.291 ( -1.028 1.028 -4.010) 4.265 5.383 ( 10.643 -10.643 -25.290) 29.430 5.622 ( -2.669 2.669 -16.248) 16.681 5.661 ( -2.250 2.250 8.209) 8.804 6.203 ( -0.887 0.887 39.298) 39.318 6.283 ( -9.932 9.932 6.759) 15.588 6.670 ( -1.285 1.285 5.991) 6.260 6.766 ( -2.154 2.154 12.060) 12.439 8.601 ( -2.776 2.776 -1.310) 4.138 8.639 ( -0.882 0.882 -3.933) 4.126 9.014 ( -2.878 2.878 3.492) 5.362 9.113 ( -3.916 3.916 0.464) 5.558 9.434 ( 4.041 -4.041 4.469) 7.255 9.532 ( 2.553 -2.553 2.275) 4.267 10.276 ( 6.328 -6.328 -6.588) 11.113 10.781 ( -0.991 0.991 5.579) 5.752 14.572 ( 1.270 -1.270 -14.201) 14.314 14.707 ( -1.220 1.220 -0.482) 1.791 15.156 ( 3.198 -3.198 -5.383) 7.031 15.291 ( 6.165 -6.165 7.845) 11.728 16.208 ( -5.838 5.838 -5.111) 9.710 16.470 ( -2.513 2.513 -1.637) 3.913 18.676 ( -0.171 0.171 7.236) 7.240 19.026 ( -4.914 4.914 12.200) 14.040 28.372 ( -1.918 1.918 -2.173) 3.476 28.454 ( -2.181 2.180 -3.137) 4.399 29.085 ( 3.653 -3.653 7.658) 9.237 29.165 ( 2.855 -2.855 7.085) 8.154 30.015 ( 1.292 -1.292 -14.211) 14.328 30.369 ( 3.237 -3.238 -19.348) 19.882 31.111 ( 7.638 -7.638 -2.491) 11.085 33.083 ( -10.959 10.959 20.882) 26.005 ======================= Grid point 81 (43/90) ======================= q-point: ( 0.47 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.775 ( -0.000 7.027 24.220) 25.219 4.066 ( 0.000 1.038 -24.870) 24.892 4.562 ( -0.000 16.194 13.688) 21.204 4.767 ( 0.000 -11.841 -1.695) 11.962 4.943 ( -0.000 2.977 -4.816) 5.662 5.170 ( -0.000 5.547 -7.419) 9.264 5.214 ( 0.000 -25.858 -4.187) 26.195 6.162 ( -0.000 -1.820 11.078) 11.227 6.335 ( -0.000 6.005 12.760) 14.102 6.667 ( -0.000 1.483 4.035) 4.299 6.994 ( 0.000 -1.603 2.070) 2.618 7.153 ( -0.000 11.448 31.002) 33.049 8.314 ( 0.000 1.312 -11.172) 11.249 8.731 ( -0.000 4.895 -1.874) 5.241 8.964 ( -0.000 1.098 2.356) 2.600 9.196 ( 0.000 -3.507 -3.954) 5.285 9.619 ( 0.000 -12.465 -4.488) 13.249 9.682 ( -0.000 0.441 6.827) 6.841 9.988 ( 0.000 -0.559 -3.133) 3.182 11.062 ( 0.000 -4.411 1.823) 4.773 14.176 ( -0.000 4.945 -6.332) 8.034 14.840 ( 0.000 -3.106 -4.332) 5.331 14.995 ( -0.000 -0.651 4.833) 4.877 15.574 ( 0.000 -8.394 2.370) 8.722 16.166 ( -0.000 3.632 -1.366) 3.881 16.325 ( 0.000 1.532 -5.982) 6.175 18.773 ( -0.000 1.526 5.193) 5.413 19.386 ( -0.000 -0.164 7.502) 7.503 28.424 ( 0.000 -0.870 -0.163) 0.885 28.560 ( -0.000 1.770 0.247) 1.787 29.009 ( -0.000 -2.504 6.546) 7.008 29.493 ( 0.000 -7.230 1.928) 7.482 29.714 ( -0.000 3.573 -7.042) 7.897 29.800 ( 0.000 5.650 -13.997) 15.095 30.888 ( 0.000 -3.576 -2.684) 4.471 33.665 ( -0.000 1.373 11.872) 11.952 ======================= Grid point 82 (44/90) ======================= q-point: (-0.53 -0.10 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.273 ( 31.473 6.329 18.790) 37.197 4.114 ( 0.020 -9.241 -12.376) 15.445 4.202 ( 0.206 -29.964 1.872) 30.023 4.608 ( 7.468 -14.767 -24.048) 29.192 4.994 ( 3.554 0.439 -3.785) 5.211 5.022 ( 1.613 1.120 2.120) 2.890 5.353 ( 0.854 9.373 -10.518) 14.114 5.980 ( 0.507 -10.758 19.809) 22.547 6.558 ( -3.471 13.401 5.813) 15.014 6.726 ( 0.275 3.524 4.930) 6.066 6.867 ( -7.505 -1.206 5.505) 9.385 7.326 ( 1.094 2.768 27.601) 27.761 8.384 ( 1.686 3.598 -10.595) 11.315 8.620 ( -7.967 -2.451 -9.446) 12.598 9.058 ( 2.227 1.974 -0.003) 2.976 9.162 ( -0.618 1.781 1.515) 2.419 9.540 ( 0.654 1.488 7.384) 7.561 9.636 ( -4.266 -0.431 6.193) 7.532 10.004 ( 6.215 -4.827 -4.901) 9.271 10.980 ( -3.140 0.509 7.435) 8.087 14.278 ( 1.440 2.066 -9.603) 9.927 14.775 ( -2.824 0.687 0.642) 2.976 15.022 ( 3.022 -0.569 1.720) 3.523 15.359 ( 2.181 -10.729 5.209) 12.124 16.214 ( -3.896 4.544 -3.714) 7.044 16.392 ( 1.916 1.077 -5.549) 5.968 18.818 ( 0.180 1.700 6.089) 6.324 19.341 ( -4.679 2.188 6.951) 8.660 28.420 ( -2.361 3.536 0.763) 4.320 28.508 ( -6.364 1.774 0.318) 6.614 29.079 ( 8.630 -0.894 6.468) 10.822 29.291 ( -1.013 -9.353 4.391) 10.382 29.762 ( -1.231 2.491 -9.806) 10.192 29.942 ( 4.191 0.539 -13.567) 14.210 30.871 ( 7.867 -7.349 -3.199) 11.231 33.666 ( -8.941 8.429 13.928) 18.574 ======================= Grid point 86 (45/90) ======================= q-point: ( 0.47 -0.10 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.338 ( -16.876 16.876 23.179) 33.270 3.832 ( -24.201 24.201 20.520) 39.905 4.265 ( -11.024 11.024 0.538) 15.600 4.896 ( 4.254 -4.254 -8.077) 10.071 4.982 ( -10.678 10.678 -10.943) 18.649 5.041 ( -10.665 10.665 -0.994) 15.116 5.206 ( -3.730 3.730 -5.693) 7.761 6.232 ( -12.768 12.768 50.760) 53.875 6.424 ( 15.324 -15.324 1.517) 21.724 6.643 ( 2.809 -2.809 3.451) 5.262 6.797 ( -3.986 3.986 16.039) 17.001 6.961 ( 4.131 -4.131 -2.084) 6.203 8.338 ( -3.075 3.075 -13.465) 14.150 8.539 ( 3.864 -3.864 0.234) 5.470 8.886 ( 1.424 -1.424 4.826) 5.229 9.273 ( 8.096 -8.096 -0.239) 11.452 9.610 ( 5.038 -5.038 1.516) 7.284 9.976 ( -7.597 7.597 -1.184) 10.809 10.294 ( 9.881 -9.881 -20.214) 24.574 11.166 ( 7.713 -7.713 -6.241) 12.567 14.100 ( -4.456 4.456 1.546) 6.488 14.871 ( 4.441 -4.441 -6.643) 9.142 15.133 ( -1.456 1.456 -2.919) 3.572 15.423 ( -1.081 1.081 0.808) 1.730 16.293 ( 0.238 -0.238 -3.144) 3.162 16.300 ( -0.506 0.506 -0.032) 0.716 18.834 ( 2.140 -2.140 5.611) 6.375 19.199 ( 4.700 -4.700 7.777) 10.231 28.380 ( 3.693 -3.693 -0.330) 5.234 28.436 ( 4.836 -4.836 -3.141) 7.525 29.223 ( -1.373 1.373 6.373) 6.662 29.417 ( -0.654 0.654 -2.612) 2.771 29.667 ( -4.591 4.591 -7.320) 9.785 29.818 ( -3.506 3.506 -6.228) 7.961 31.198 ( -14.504 14.504 -1.966) 20.605 33.522 ( 17.718 -17.718 7.755) 26.230 ======================= Grid point 88 (46/90) ======================= q-point: (-0.39 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.039 ( 0.000 -1.576 -15.249) 15.331 3.775 ( -0.000 3.596 4.156) 5.496 3.999 ( 0.000 -29.412 -25.559) 38.966 4.605 ( 0.000 -29.577 16.268) 33.756 4.680 ( 0.000 -10.889 -8.681) 13.926 5.076 ( -0.000 9.029 -2.790) 9.450 5.153 ( -0.000 4.658 -7.179) 8.558 6.432 ( -0.000 -1.419 17.549) 17.607 6.674 ( -0.000 4.215 0.753) 4.282 6.765 ( -0.000 3.104 -0.145) 3.108 7.030 ( -0.000 0.536 2.573) 2.628 7.101 ( 0.000 -7.993 -32.878) 33.836 8.277 ( 0.000 2.213 -8.861) 9.133 8.701 ( -0.000 5.247 3.890) 6.532 8.993 ( -0.000 0.712 -1.335) 1.513 9.342 ( -0.000 8.840 15.131) 17.524 9.724 ( 0.000 -2.840 -4.134) 5.016 9.792 ( -0.000 5.867 19.801) 20.652 9.892 ( 0.000 -2.381 1.966) 3.088 11.180 ( -0.000 3.893 8.071) 8.961 14.113 ( -0.000 2.567 -5.374) 5.955 14.851 ( -0.000 2.184 5.001) 5.457 15.052 ( -0.000 -0.126 1.072) 1.080 15.418 ( 0.000 -11.558 2.548) 11.836 16.218 ( -0.000 2.737 -0.293) 2.752 16.254 ( 0.000 0.338 -2.257) 2.282 18.904 ( -0.000 4.138 1.823) 4.522 19.466 ( -0.000 0.423 -0.303) 0.520 28.485 ( -0.000 3.661 2.615) 4.499 28.605 ( -0.000 2.965 -0.657) 3.037 29.090 ( -0.000 -1.039 4.336) 4.459 29.366 ( 0.000 -8.691 2.114) 8.944 29.632 ( 0.000 1.526 -5.513) 5.720 29.674 ( 0.000 1.136 -5.495) 5.611 30.746 ( 0.000 -7.401 0.972) 7.464 33.977 ( -0.000 10.450 5.727) 11.916 ======================= Grid point 89 (47/90) ======================= q-point: (-0.39 -0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.295 ( 12.835 -12.835 -24.400) 30.411 3.403 ( 17.917 -17.917 -20.485) 32.583 3.929 ( 0.714 -0.714 6.797) 6.872 4.160 ( 8.029 -8.029 12.468) 16.864 4.578 ( 10.878 -10.878 -9.096) 17.871 5.167 ( -4.616 4.616 -6.992) 9.566 5.233 ( -1.701 1.701 -10.698) 10.966 6.346 ( 6.533 -6.533 28.078) 29.558 6.802 ( -1.943 1.943 -0.124) 2.751 6.822 ( 2.542 -2.542 -30.947) 31.155 6.906 ( -6.453 6.453 2.587) 9.486 7.071 ( 2.539 -2.539 -11.721) 12.259 8.318 ( -1.407 1.407 -13.167) 13.316 8.741 ( -9.371 9.371 9.654) 16.396 9.023 ( -0.162 0.162 -3.459) 3.467 9.449 ( -3.684 3.684 21.264) 21.893 9.690 ( 3.386 -3.386 -0.128) 4.791 9.775 ( -3.452 3.452 4.332) 6.527 9.937 ( 2.828 -2.828 14.377) 14.923 11.221 ( -3.063 3.063 9.972) 10.873 14.164 ( -2.406 2.406 -5.417) 6.396 14.872 ( -1.863 1.863 5.676) 6.258 15.055 ( 0.353 -0.353 1.865) 1.931 15.259 ( 7.181 -7.181 2.303) 10.413 16.225 ( -1.500 1.500 -0.565) 2.195 16.286 ( 1.029 -1.029 -3.503) 3.793 18.959 ( -1.738 1.738 3.808) 4.533 19.455 ( -2.654 2.654 -1.131) 3.920 28.558 ( -4.096 4.096 0.030) 5.793 28.580 ( -4.384 4.384 3.009) 6.891 29.172 ( 3.697 -3.697 3.656) 6.380 29.185 ( 4.701 -4.701 3.694) 7.606 29.639 ( -1.280 1.280 -6.005) 6.271 29.711 ( 1.762 -1.762 -7.316) 7.728 30.678 ( 6.849 -6.849 0.555) 9.702 34.087 ( -8.862 8.862 8.088) 14.916 ======================= Grid point 92 (48/90) ======================= q-point: ( 0.61 -0.11 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.951 ( -4.670 11.079 11.008) 16.301 4.209 ( 2.851 37.487 -6.361) 38.130 4.643 ( -9.512 2.950 7.793) 12.646 4.812 ( 1.944 -0.293 -1.396) 2.411 4.997 ( -13.294 4.556 4.643) 14.800 5.127 ( 0.708 1.195 -5.128) 5.313 5.304 ( -13.839 3.066 -1.915) 14.303 6.026 ( 18.300 -10.087 -0.242) 20.897 6.627 ( 0.521 -1.252 -1.811) 2.262 6.789 ( 0.043 -6.458 -1.568) 6.646 7.001 ( -6.089 8.062 -9.164) 13.640 7.363 ( -0.576 4.645 18.353) 18.941 8.305 ( -1.352 0.597 4.583) 4.816 8.364 ( 0.951 -4.683 -6.273) 7.886 8.940 ( 0.831 -4.436 2.757) 5.289 9.046 ( 5.898 -5.697 -3.048) 8.748 9.593 ( -1.311 -4.525 2.001) 5.119 9.698 ( 4.545 -1.275 -9.449) 10.562 10.195 ( -3.709 9.586 1.655) 10.411 10.925 ( 3.451 -8.321 -2.924) 9.471 14.219 ( -1.756 5.831 2.320) 6.517 14.691 ( 2.060 -5.431 -1.799) 6.081 15.110 ( -0.682 2.967 -0.804) 3.149 15.461 ( -0.227 -5.619 0.987) 5.710 16.227 ( -1.127 3.405 -3.134) 4.763 16.345 ( 0.145 1.975 1.910) 2.752 18.857 ( 1.050 1.388 0.014) 1.741 19.218 ( 1.695 -8.850 0.268) 9.014 28.306 ( 1.850 -4.036 -0.545) 4.474 28.332 ( 1.361 -5.685 0.034) 5.846 29.304 ( 0.005 4.514 -0.072) 4.515 29.427 ( -1.608 -1.348 -0.634) 2.192 29.643 ( -1.180 3.085 0.284) 3.316 29.800 ( 0.126 1.532 1.904) 2.447 31.432 ( -8.753 24.174 -1.225) 25.738 33.299 ( 8.550 -21.993 -0.582) 23.604 ======================= Grid point 95 (49/90) ======================= q-point: (-0.26 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.405 ( 0.000 -3.090 -33.207) 33.351 2.739 ( 0.000 -31.062 -30.799) 43.743 3.907 ( 0.000 -0.831 -8.494) 8.535 4.405 ( 0.000 -8.874 9.445) 12.960 4.459 ( 0.000 -14.471 12.216) 18.938 5.077 ( 0.000 1.542 -5.845) 6.045 5.093 ( -0.000 1.507 -0.995) 1.806 5.584 ( 0.000 -13.958 -61.408) 62.974 6.565 ( 0.000 -3.712 -6.322) 7.331 6.785 ( -0.000 2.004 -2.871) 3.502 7.012 ( -0.000 7.864 1.020) 7.930 7.086 ( -0.000 0.856 0.219) 0.883 8.259 ( -0.000 0.220 10.206) 10.209 8.856 ( -0.000 7.635 -4.062) 8.648 8.942 ( 0.000 0.256 -4.337) 4.345 9.525 ( 0.000 -3.015 -5.686) 6.436 9.777 ( -0.000 10.485 2.247) 10.723 9.909 ( 0.000 -0.416 0.312) 0.520 10.586 ( -0.000 3.082 43.804) 43.912 11.460 ( -0.000 4.062 9.086) 9.952 14.106 ( -0.000 6.829 -4.593) 8.230 15.025 ( 0.000 0.211 -3.689) 3.695 15.090 ( -0.000 1.670 11.645) 11.764 15.190 ( 0.000 -11.108 -0.092) 11.109 16.261 ( -0.000 -0.377 3.160) 3.183 16.273 ( -0.000 -0.858 3.866) 3.960 19.026 ( -0.000 6.002 -0.171) 6.005 19.390 ( 0.000 0.887 -8.136) 8.184 28.596 ( -0.000 3.472 -1.228) 3.683 28.689 ( -0.000 4.016 2.164) 4.562 29.117 ( 0.000 0.560 -2.038) 2.114 29.227 ( 0.000 -8.830 1.274) 8.921 29.582 ( 0.000 -0.510 0.578) 0.771 29.603 ( 0.000 -1.911 0.051) 1.912 30.667 ( 0.000 -5.900 5.581) 8.121 34.308 ( -0.000 12.767 2.090) 12.936 ======================= Grid point 98 (50/90) ======================= q-point: (-0.26 -0.12 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.601 ( 10.798 26.574 -18.334) 34.043 4.280 ( 13.388 19.079 -6.553) 24.211 4.492 ( 9.714 10.606 -1.995) 14.520 4.830 ( 1.954 -6.297 0.399) 6.605 5.057 ( -1.317 10.811 8.958) 14.102 5.277 ( 2.713 6.875 7.587) 10.591 5.391 ( 14.568 0.562 6.389) 15.918 6.045 ( -16.589 -12.239 1.425) 20.665 6.448 ( 0.745 7.281 -36.453) 37.181 6.627 ( 4.318 -1.217 -11.181) 12.048 6.782 ( -4.838 -1.023 -10.805) 11.883 6.977 ( 6.718 -4.592 -14.299) 16.452 8.398 ( 2.215 4.476 13.084) 14.005 8.509 ( 0.916 -2.761 2.403) 3.773 8.873 ( 0.523 -2.730 -3.497) 4.468 9.112 ( -6.206 -7.662 2.015) 10.064 9.540 ( -1.399 -4.080 -2.968) 5.236 9.982 ( -13.944 -4.011 15.000) 20.869 10.169 ( 5.119 8.316 -0.985) 9.815 10.996 ( -7.988 -8.647 3.766) 12.360 14.212 ( 5.865 6.332 1.742) 8.805 14.773 ( -4.796 -5.621 5.875) 9.440 15.140 ( -0.607 4.509 1.954) 4.951 15.465 ( 2.335 -5.245 1.397) 5.909 16.225 ( -4.642 2.862 -2.450) 5.978 16.344 ( 2.434 -0.428 0.926) 2.639 18.798 ( -0.923 1.270 -5.541) 5.759 19.139 ( -1.137 -8.589 -7.157) 11.238 28.325 ( -1.741 -4.036 1.258) 4.572 28.360 ( -2.017 -4.860 2.825) 5.972 29.235 ( 0.152 3.856 -6.142) 7.254 29.419 ( -0.686 -2.452 -1.313) 2.865 29.749 ( 2.261 5.008 10.346) 11.715 29.887 ( 3.794 2.318 9.669) 10.643 31.436 ( 6.074 22.753 -0.973) 23.570 33.212 ( -9.633 -22.364 -9.005) 25.962 ======================= Grid point 99 (51/90) ======================= q-point: (-0.26 -0.12 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.192 ( -5.357 5.357 -1.335) 7.692 4.375 ( 1.035 -1.035 -8.953) 9.072 4.849 ( -2.706 2.706 -5.245) 6.493 4.991 ( -10.537 10.537 -0.786) 14.922 5.096 ( -1.225 1.225 4.659) 4.970 5.318 ( -7.589 7.589 14.074) 17.700 5.432 ( -3.253 3.253 7.626) 8.906 5.754 ( 14.972 -14.972 2.030) 21.271 6.468 ( -8.770 8.770 -22.361) 25.570 6.642 ( 0.767 -0.767 -3.345) 3.517 6.756 ( -0.987 0.987 -16.061) 16.122 7.025 ( 9.494 -9.494 -37.106) 39.460 8.495 ( -0.999 0.999 7.087) 7.227 8.497 ( -1.691 1.691 11.806) 12.046 8.890 ( 3.294 -3.294 1.151) 4.799 8.903 ( 4.452 -4.452 -0.452) 6.312 9.605 ( -1.046 1.046 3.419) 3.726 9.607 ( -1.119 1.119 1.338) 2.072 10.448 ( -6.971 6.971 3.175) 10.357 10.711 ( 5.560 -5.560 -0.932) 7.918 14.431 ( -3.485 3.485 6.724) 8.336 14.581 ( 3.521 -3.521 2.276) 5.475 15.207 ( -3.999 3.999 3.146) 6.472 15.395 ( 4.255 -4.255 2.663) 6.580 16.208 ( -4.301 4.301 -5.327) 8.085 16.366 ( 2.513 -2.513 -1.254) 3.768 18.839 ( -1.949 1.949 -5.355) 6.023 18.995 ( 5.306 -5.306 -6.264) 9.775 28.260 ( 0.900 -0.900 2.136) 2.486 28.286 ( 1.993 -1.993 2.942) 4.074 29.314 ( -1.331 1.331 -4.739) 5.099 29.346 ( 0.156 -0.156 -5.000) 5.005 29.830 ( -3.086 3.086 10.974) 11.810 29.952 ( 2.387 -2.387 13.068) 13.497 31.878 ( -21.181 21.181 -5.406) 30.439 32.743 ( 19.330 -19.330 -7.849) 28.441 ======================= Grid point 103 (52/90) ======================= q-point: (-0.13 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.629 ( 0.000 -0.000 -37.236) 37.236 1.629 ( 0.000 -0.000 -37.236) 37.236 3.603 ( 0.000 -0.000 -12.104) 12.104 3.772 ( 0.000 -0.000 -84.504) 84.504 4.467 ( -0.000 0.000 2.141) 2.141 4.467 ( -0.000 0.000 2.141) 2.141 5.297 ( -0.000 0.000 17.968) 17.968 5.297 ( -0.000 0.000 17.968) 17.968 6.146 ( 0.000 -0.000 -25.835) 25.835 6.737 ( 0.000 -0.000 -3.464) 3.464 7.037 ( 0.000 -0.000 -6.322) 6.322 7.037 ( 0.000 -0.000 -6.322) 6.322 8.641 ( -0.000 0.000 21.380) 21.380 8.838 ( 0.000 -0.000 -5.318) 5.318 8.838 ( 0.000 -0.000 -5.318) 5.318 9.400 ( 0.000 -0.000 -3.617) 3.617 9.880 ( 0.000 -0.000 -2.154) 2.154 9.880 ( 0.000 -0.000 -2.154) 2.154 11.555 ( -0.000 0.000 40.786) 40.786 11.677 ( -0.000 0.000 6.922) 6.922 14.131 ( 0.000 -0.000 -5.290) 5.290 14.925 ( 0.000 -0.000 -5.503) 5.503 14.925 ( 0.000 -0.000 -5.503) 5.503 15.465 ( -0.000 0.000 18.056) 18.056 16.357 ( -0.000 0.000 5.831) 5.831 16.357 ( -0.000 0.000 5.831) 5.831 19.118 ( -0.000 0.000 0.232) 0.232 19.173 ( 0.000 -0.000 -13.293) 13.293 28.592 ( 0.000 -0.000 -2.362) 2.362 28.805 ( -0.000 0.000 3.562) 3.562 29.031 ( 0.000 -0.000 -5.900) 5.900 29.031 ( 0.000 -0.000 -5.900) 5.900 29.638 ( -0.000 0.000 4.600) 4.600 29.638 ( -0.000 0.000 4.600) 4.600 30.745 ( -0.000 0.000 7.226) 7.226 34.528 ( -0.000 0.000 1.945) 1.945 ======================= Grid point 105 (53/90) ======================= q-point: (-0.13 -0.12 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.884 ( 22.676 22.676 -19.504) 37.534 3.438 ( 28.548 28.548 -17.168) 43.871 4.219 ( 12.766 12.766 -3.338) 18.359 4.757 ( 17.073 17.073 -43.199) 49.489 4.953 ( -3.486 -3.486 2.889) 5.715 5.180 ( 13.966 13.966 -6.812) 20.893 5.289 ( 9.510 9.510 11.057) 17.411 5.650 ( 2.201 2.201 9.821) 10.303 6.182 ( -2.947 -2.947 -19.796) 20.230 6.492 ( -9.760 -9.760 -6.775) 15.376 6.592 ( -4.339 -4.339 -2.883) 6.780 7.061 ( -4.031 -4.031 7.956) 9.787 8.477 ( -3.225 -3.225 -4.572) 6.459 8.622 ( 1.074 1.074 7.788) 7.935 8.804 ( -0.279 -0.279 -0.404) 0.565 9.240 ( -6.028 -6.028 -2.447) 8.870 9.573 ( -5.285 -5.285 -1.483) 7.620 9.973 ( 8.098 8.098 -0.644) 11.471 10.580 ( -16.759 -16.759 2.998) 23.890 11.285 ( -8.867 -8.867 5.054) 13.520 14.122 ( 7.463 7.463 4.330) 11.408 14.966 ( -0.547 -0.547 1.256) 1.476 15.260 ( -2.473 -2.473 10.038) 10.630 15.432 ( 3.107 3.107 1.800) 4.749 16.292 ( -4.496 -4.496 -4.014) 7.519 16.340 ( -1.310 -1.310 3.464) 3.929 18.664 ( -1.768 -1.768 -10.142) 10.445 18.985 ( -4.016 -4.016 -12.054) 13.325 28.397 ( -2.555 -2.555 1.275) 3.832 28.525 ( -4.125 -4.125 5.699) 8.155 29.065 ( 1.150 1.150 -8.021) 8.184 29.434 ( -3.548 -3.548 -1.308) 5.185 29.977 ( 9.049 9.049 23.107) 26.414 30.002 ( 6.080 6.080 10.415) 13.506 31.219 ( 11.138 11.138 -0.059) 15.752 33.234 ( -18.918 -18.918 -20.532) 33.725 ======================= Grid point 106 (54/90) ======================= q-point: (-0.13 -0.12 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.798 ( 20.097 20.097 -10.981) 30.469 4.381 ( 3.976 3.976 -9.907) 11.391 4.671 ( 2.788 2.788 -1.489) 4.215 4.773 ( 11.588 11.588 -1.168) 16.429 5.309 ( 5.727 5.727 -5.192) 9.621 5.596 ( 3.277 3.277 7.269) 8.620 5.657 ( -4.539 -4.539 3.713) 7.416 5.757 ( -6.593 -6.593 9.949) 13.635 5.811 ( 11.180 11.180 -31.971) 35.667 6.184 ( -6.379 -6.379 -27.361) 28.810 6.500 ( 0.814 0.814 -7.260) 7.351 6.762 ( -9.216 -9.216 3.531) 13.503 8.491 ( 3.653 3.653 -2.922) 5.936 8.663 ( -1.790 -1.790 3.671) 4.459 8.803 ( 1.946 1.946 -0.878) 2.889 8.990 ( -5.707 -5.707 2.129) 8.348 9.504 ( 4.031 4.031 -1.117) 5.809 9.911 ( -14.148 -14.148 -2.009) 20.108 10.391 ( 11.080 11.080 1.381) 15.731 10.862 ( -11.168 -11.168 3.185) 16.111 14.476 ( 8.789 8.789 8.507) 15.062 14.807 ( -6.669 -6.669 9.561) 13.430 15.291 ( 3.443 3.443 2.146) 5.322 15.445 ( -2.632 -2.632 4.059) 5.507 16.174 ( -0.030 -0.030 -7.698) 7.698 16.252 ( -2.683 -2.683 -1.664) 4.143 18.681 ( 2.119 2.119 -8.592) 9.099 18.813 ( -3.963 -3.963 -10.039) 11.497 28.334 ( -0.279 -0.279 4.041) 4.061 28.381 ( -2.504 -2.504 5.962) 6.934 29.145 ( 2.692 2.692 -7.913) 8.781 29.281 ( -3.663 -3.663 -5.869) 7.828 30.200 ( 2.935 2.935 17.318) 17.808 30.214 ( 2.498 2.498 22.718) 22.991 31.777 ( 15.446 15.446 -9.185) 23.696 32.473 ( -17.725 -17.725 -17.096) 30.342 ======================= Grid point 118 (55/90) ======================= q-point: ( 0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( -0.000 19.380 0.000) 19.380 1.780 ( -0.000 40.480 0.000) 40.480 3.007 ( -0.000 65.982 0.000) 65.982 3.814 ( -0.000 20.766 0.000) 20.766 4.820 ( -0.000 14.819 0.000) 14.819 4.906 ( -0.000 17.830 0.000) 17.830 5.255 ( 0.000 -8.040 -0.000) 8.040 6.079 ( 0.000 -6.980 -0.000) 6.980 6.091 ( -0.000 0.928 0.000) 0.928 6.435 ( 0.000 -5.347 -0.000) 5.347 6.626 ( 0.000 -2.745 -0.000) 2.745 8.090 ( 0.000 -15.292 -0.000) 15.292 8.362 ( 0.000 -7.218 -0.000) 7.218 8.707 ( -0.000 0.046 0.000) 0.046 9.039 ( 0.000 -5.111 -0.000) 5.111 9.094 ( -0.000 4.311 0.000) 4.311 9.357 ( -0.000 1.302 0.000) 1.302 9.890 ( -0.000 3.541 0.000) 3.541 10.240 ( 0.000 -22.152 -0.000) 22.152 11.606 ( 0.000 -10.250 -0.000) 10.250 14.157 ( -0.000 10.822 0.000) 10.822 14.773 ( 0.000 -0.567 -0.000) 0.567 15.577 ( -0.000 12.670 0.000) 12.670 15.717 ( 0.000 -13.102 -0.000) 13.102 16.225 ( 0.000 -11.142 -0.000) 11.142 16.544 ( -0.000 1.486 0.000) 1.486 18.312 ( -0.000 3.857 0.000) 3.857 18.762 ( 0.000 -0.310 -0.000) 0.310 28.474 ( 0.000 -1.891 -0.000) 1.891 28.820 ( 0.000 -3.580 -0.000) 3.580 28.833 ( 0.000 -2.034 -0.000) 2.034 29.656 ( 0.000 -5.878 -0.000) 5.878 29.827 ( -0.000 3.214 0.000) 3.214 30.930 ( 0.000 -0.351 -0.000) 0.351 31.189 ( -0.000 11.299 0.000) 11.299 32.452 ( 0.000 -7.172 -0.000) 7.172 ======================= Grid point 119 (56/90) ======================= q-point: ( 0.14 -0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.985 ( 58.057 11.484 0.000) 59.182 2.702 ( 11.540 33.496 0.000) 35.428 4.249 ( 0.746 48.161 0.000) 48.167 4.362 ( 5.808 23.655 0.000) 24.358 4.977 ( -8.787 -5.664 -0.000) 10.454 5.228 ( 7.033 15.707 0.000) 17.210 5.389 ( 9.731 13.987 0.000) 17.040 5.732 ( 0.611 -23.629 -0.000) 23.637 6.135 ( 0.449 1.321 0.000) 1.395 6.227 ( -8.350 -6.616 -0.000) 10.654 6.510 ( -3.251 -5.583 -0.000) 6.461 7.579 ( -10.289 -20.694 -0.000) 23.110 8.348 ( 0.719 4.963 0.000) 5.015 8.653 ( -3.948 2.038 0.000) 4.443 8.888 ( -2.423 -7.075 -0.000) 7.479 9.204 ( 2.460 2.904 0.000) 3.806 9.463 ( 4.123 -2.596 -0.000) 4.872 9.741 ( -1.060 -20.007 -0.000) 20.035 10.011 ( 3.167 5.688 0.000) 6.510 11.302 ( -4.697 -13.888 -0.000) 14.661 14.452 ( 4.907 11.127 0.000) 12.161 14.836 ( 6.797 0.447 0.000) 6.812 15.395 ( -0.758 -16.036 -0.000) 16.054 15.848 ( -1.870 15.566 0.000) 15.678 15.910 ( -6.707 -11.255 -0.000) 13.102 16.535 ( -4.379 1.033 -0.000) 4.499 18.398 ( 0.502 3.525 0.000) 3.560 18.691 ( -4.896 -0.516 -0.000) 4.923 28.447 ( 0.093 -0.176 -0.000) 0.199 28.719 ( -1.699 -4.242 -0.000) 4.569 28.807 ( 1.897 -1.702 -0.000) 2.549 29.361 ( -8.820 -7.595 -0.000) 11.640 30.116 ( 16.017 3.350 0.000) 16.364 30.975 ( 7.238 -5.222 -0.000) 8.925 31.440 ( -1.628 13.210 0.000) 13.310 32.184 ( -11.244 -5.306 -0.000) 12.433 ======================= Grid point 120 (57/90) ======================= q-point: ( 0.14 -0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.406 ( 55.424 8.153 0.000) 56.021 3.570 ( 12.737 24.327 0.000) 27.460 4.326 ( -13.958 -11.460 -0.000) 18.060 4.635 ( -3.779 -30.494 -0.000) 30.728 5.178 ( 7.989 5.024 0.000) 9.437 5.305 ( -2.202 27.911 0.000) 27.998 5.692 ( 6.291 10.370 0.000) 12.129 5.843 ( -12.721 -5.120 -0.000) 13.713 6.079 ( -2.885 7.302 0.000) 7.851 6.143 ( 14.533 11.427 0.000) 18.488 6.255 ( -8.046 -7.059 -0.000) 10.703 6.875 ( -13.161 -22.637 -0.000) 26.184 8.468 ( -1.026 6.533 0.000) 6.613 8.655 ( -5.321 -6.492 -0.000) 8.394 8.818 ( 8.622 9.581 0.000) 12.890 9.263 ( -6.683 -15.379 -0.000) 16.769 9.302 ( 2.172 2.115 0.000) 3.032 9.404 ( -2.685 -3.522 -0.000) 4.429 10.373 ( 13.057 9.429 0.000) 16.106 10.860 ( -7.980 -15.270 -0.000) 17.230 14.761 ( 8.977 4.611 0.000) 10.092 15.055 ( -1.305 -14.078 -0.000) 14.138 15.102 ( 11.088 6.793 0.000) 13.003 15.510 ( -9.000 -11.122 -0.000) 14.308 16.138 ( -1.085 14.861 0.000) 14.901 16.393 ( -10.561 0.447 -0.000) 10.571 18.479 ( 0.249 3.717 0.000) 3.725 18.574 ( -4.931 -0.391 -0.000) 4.946 28.484 ( 1.760 1.855 0.000) 2.557 28.589 ( -2.571 -3.547 -0.000) 4.381 28.864 ( 4.747 1.017 0.000) 4.855 29.054 ( -5.276 -7.119 -0.000) 8.861 30.553 ( 20.094 1.014 0.000) 20.120 30.905 ( 5.288 -15.889 -0.000) 16.746 31.650 ( -4.756 13.746 0.000) 14.546 31.860 ( -15.213 2.406 -0.000) 15.402 ======================= Grid point 125 (58/90) ======================= q-point: ( 0.28 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.471 ( -0.000 14.728 21.873) 26.369 2.938 ( -0.000 30.880 29.675) 42.828 4.300 ( -0.000 23.501 -0.289) 23.503 4.478 ( -0.000 48.888 22.092) 53.648 5.090 ( 0.000 -2.791 -0.239) 2.801 5.110 ( -0.000 14.131 -3.897) 14.658 5.412 ( -0.000 8.794 11.586) 14.546 5.685 ( 0.000 -0.493 -25.240) 25.245 5.788 ( 0.000 -23.239 7.716) 24.486 6.493 ( 0.000 -3.997 4.752) 6.209 6.738 ( -0.000 -2.986 14.259) 14.568 7.238 ( 0.000 -10.723 -31.239) 33.028 8.382 ( -0.000 4.486 3.296) 5.567 8.756 ( -0.000 0.712 4.032) 4.095 8.853 ( 0.000 -5.512 -4.782) 7.297 9.314 ( 0.000 -4.024 4.347) 5.923 9.413 ( -0.000 1.073 3.146) 3.324 9.981 ( -0.000 4.640 0.065) 4.641 10.020 ( 0.000 -28.495 19.325) 34.430 11.329 ( 0.000 -13.386 -2.098) 13.550 14.300 ( -0.000 12.354 -8.183) 14.818 14.797 ( -0.000 -0.763 3.566) 3.647 15.358 ( 0.000 -13.743 -5.512) 14.807 15.718 ( -0.000 6.264 -8.298) 10.397 16.094 ( 0.000 -5.541 5.730) 7.971 16.537 ( -0.000 2.127 -4.167) 4.678 18.461 ( -0.000 1.940 6.283) 6.576 18.895 ( -0.000 -0.704 12.219) 12.239 28.461 ( 0.000 -0.664 1.176) 1.350 28.669 ( 0.000 -3.892 -5.403) 6.659 28.824 ( 0.000 -2.619 3.692) 4.526 29.531 ( 0.000 -8.308 2.982) 8.826 29.871 ( -0.000 4.525 -3.545) 5.749 30.623 ( 0.000 6.705 -28.170) 28.957 31.112 ( -0.000 6.803 -11.258) 13.154 32.852 ( -0.000 -9.734 33.235) 34.632 ======================= Grid point 126 (59/90) ======================= q-point: ( 0.28 -0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.342 ( 46.883 11.362 11.293) 49.544 3.607 ( 8.451 22.334 22.568) 32.856 4.606 ( -8.637 -18.013 -0.202) 19.978 4.926 ( 4.804 14.463 4.140) 15.793 5.080 ( -5.049 -19.220 14.591) 24.654 5.376 ( 0.530 24.143 5.795) 24.834 5.490 ( 9.781 7.037 -2.935) 12.402 5.729 ( 1.458 5.326 -6.758) 8.727 5.775 ( 6.915 8.561 -11.927) 16.228 6.372 ( -5.860 -0.935 7.234) 9.357 6.491 ( -11.483 -6.193 4.289) 13.734 6.951 ( -0.691 -16.446 -7.404) 18.049 8.558 ( -1.806 9.031 2.734) 9.607 8.712 ( -1.968 -3.318 -1.373) 4.095 8.770 ( 0.028 3.275 4.195) 5.322 9.215 ( -3.136 -1.287 -1.140) 3.577 9.418 ( -0.982 -3.705 2.053) 4.348 9.580 ( 2.726 -15.181 12.340) 19.753 10.147 ( 6.646 6.261 -1.229) 9.213 10.987 ( -4.337 -14.376 -0.077) 15.016 14.569 ( 2.412 9.103 -7.250) 11.885 14.867 ( 6.717 0.884 -0.304) 6.781 15.073 ( 0.882 -12.216 -0.724) 12.269 15.580 ( -4.133 -11.048 -5.595) 13.055 16.179 ( -2.027 11.551 0.085) 11.728 16.537 ( -4.611 2.197 -2.840) 5.844 18.515 ( 0.252 2.569 4.339) 5.048 18.824 ( -4.972 0.204 12.069) 13.054 28.444 ( -1.183 0.592 -1.185) 1.776 28.578 ( -1.832 -2.477 -4.449) 5.412 28.826 ( 4.786 -1.486 4.907) 7.014 29.247 ( -5.557 -9.322 5.578) 12.202 30.111 ( 11.202 3.054 -6.647) 13.379 30.690 ( 5.975 -6.641 -13.653) 16.316 31.268 ( -1.434 7.859 -20.024) 21.559 32.653 ( -9.091 1.095 29.967) 31.335 ======================= Grid point 127 (60/90) ======================= q-point: ( 0.28 -0.15 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.555 ( 19.278 -19.278 4.132) 27.575 3.642 ( 21.137 -21.137 0.911) 29.906 4.053 ( 1.650 -1.650 18.734) 18.879 4.676 ( -4.214 4.214 26.472) 27.135 5.369 ( -3.972 3.972 -7.858) 9.659 5.569 ( -7.217 7.217 1.102) 10.266 5.693 ( 1.455 -1.455 0.983) 2.281 5.881 ( 4.850 -4.850 -18.093) 19.349 5.966 ( -3.067 3.067 -13.994) 14.651 6.124 ( -6.287 6.287 7.561) 11.671 6.517 ( -0.083 0.083 8.337) 8.337 6.573 ( 1.284 -1.284 8.827) 9.012 8.594 ( -2.865 2.865 1.107) 4.200 8.629 ( -2.299 2.299 2.777) 4.276 8.955 ( -1.523 1.523 0.736) 2.276 9.099 ( -1.045 1.045 1.853) 2.370 9.340 ( 2.200 -2.200 3.605) 4.762 9.454 ( 1.986 -1.986 5.111) 5.832 10.415 ( 5.238 -5.238 -6.562) 9.896 10.666 ( 1.515 -1.515 5.574) 5.972 14.738 ( 1.308 -1.308 -2.683) 3.259 14.826 ( 2.831 -2.831 -6.587) 7.708 15.177 ( 4.243 -4.243 0.356) 6.012 15.263 ( 3.063 -3.063 -3.630) 5.651 16.323 ( -7.050 7.050 -5.366) 11.322 16.474 ( -5.121 5.121 1.290) 7.357 18.554 ( -0.775 0.775 3.473) 3.642 18.759 ( -3.841 3.841 12.263) 13.412 28.442 ( -0.496 0.496 -4.318) 4.375 28.523 ( -0.934 0.934 -2.795) 3.091 28.935 ( 3.514 -3.514 5.698) 7.561 29.013 ( 2.479 -2.479 7.081) 7.901 30.311 ( 4.275 -4.275 -13.620) 14.901 30.642 ( 10.912 -10.912 -3.209) 15.762 31.339 ( -4.979 4.979 -21.989) 23.089 32.565 ( -9.175 9.175 28.475) 31.292 ======================= Grid point 133 (61/90) ======================= q-point: ( 0.41 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.239 ( -0.000 10.290 25.651) 27.638 4.082 ( -0.000 18.180 28.268) 33.609 4.555 ( -0.000 10.743 -18.989) 21.818 4.790 ( 0.000 -22.220 0.678) 22.230 5.090 ( -0.000 5.240 -10.644) 11.864 5.353 ( 0.000 -16.209 -5.579) 17.143 5.369 ( -0.000 7.382 -11.801) 13.920 5.739 ( -0.000 17.851 17.636) 25.094 6.116 ( -0.000 3.482 35.356) 35.527 6.555 ( -0.000 0.070 6.333) 6.333 6.604 ( 0.000 -2.582 -4.136) 4.876 6.907 ( -0.000 -2.715 7.146) 7.645 8.539 ( -0.000 4.020 -6.483) 7.629 8.737 ( -0.000 5.594 0.374) 5.606 8.885 ( -0.000 1.620 5.023) 5.278 9.237 ( 0.000 -3.276 -1.081) 3.450 9.532 ( -0.000 0.311 6.687) 6.694 9.692 ( 0.000 -21.947 1.309) 21.986 10.046 ( -0.000 2.338 -2.316) 3.291 11.037 ( 0.000 -10.418 0.580) 10.434 14.348 ( -0.000 9.452 -9.801) 13.616 14.880 ( -0.000 -0.810 5.611) 5.669 14.970 ( 0.000 -8.401 -6.947) 10.901 15.544 ( 0.000 -10.480 -0.537) 10.494 16.195 ( -0.000 7.033 -1.071) 7.114 16.466 ( 0.000 2.220 -6.812) 7.165 18.638 ( -0.000 1.609 7.074) 7.255 19.165 ( -0.000 -0.169 13.179) 13.180 28.451 ( 0.000 -1.062 -1.875) 2.155 28.549 ( -0.000 0.420 0.004) 0.420 28.872 ( 0.000 -2.762 6.120) 6.715 29.427 ( 0.000 -9.651 4.445) 10.626 29.862 ( -0.000 4.708 -6.632) 8.133 30.195 ( 0.000 4.114 -22.701) 23.070 30.992 ( 0.000 -0.006 -7.837) 7.837 33.311 ( -0.000 -0.722 22.232) 22.243 ======================= Grid point 134 (62/90) ======================= q-point: ( 0.41 -0.16 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.867 ( 36.982 8.119 18.375) 42.086 3.883 ( -4.886 -41.731 11.159) 43.472 4.482 ( 2.816 6.731 22.979) 24.109 4.727 ( 1.521 -3.227 -18.463) 18.805 5.143 ( 8.284 -7.852 -20.751) 23.683 5.244 ( 4.420 0.628 -12.282) 13.068 5.573 ( 2.278 10.108 -9.652) 14.161 5.854 ( -8.487 -0.872 -5.299) 10.043 6.211 ( -0.469 4.022 41.527) 41.724 6.488 ( -8.783 4.736 10.623) 14.575 6.624 ( 2.323 5.902 9.692) 11.583 6.844 ( -1.877 -4.147 9.190) 10.256 8.611 ( 0.710 3.576 -6.611) 7.550 8.736 ( -7.160 0.649 -1.272) 7.301 9.005 ( 2.972 5.651 4.517) 7.821 9.164 ( -1.040 -2.195 -0.081) 2.430 9.413 ( -0.524 -2.784 5.090) 5.825 9.519 ( -0.514 -3.158 4.504) 5.525 10.124 ( 6.440 -2.401 -6.112) 9.198 10.834 ( -2.674 -4.472 6.498) 8.329 14.521 ( 1.792 3.917 -12.772) 13.479 14.770 ( -3.432 -2.371 0.015) 4.171 15.000 ( 8.649 0.328 1.235) 8.743 15.270 ( -1.235 -12.796 1.330) 12.924 16.319 ( -4.297 7.672 -5.550) 10.398 16.505 ( -0.803 2.053 -4.897) 5.370 18.673 ( 0.267 0.961 7.083) 7.153 19.129 ( -4.226 2.343 12.871) 13.748 28.426 ( -2.708 1.917 -1.218) 3.534 28.512 ( -3.413 1.088 -0.969) 3.711 28.932 ( 8.360 -0.997 7.188) 11.070 29.174 ( -1.606 -10.434 6.527) 12.411 29.983 ( 1.785 2.571 -10.629) 11.080 30.258 ( 5.553 -3.994 -15.098) 16.575 31.020 ( 1.810 -0.476 -12.252) 12.394 33.284 ( -7.414 6.319 22.723) 24.724 ======================= Grid point 140 (63/90) ======================= q-point: (-0.46 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.911 ( -0.000 5.904 20.307) 21.147 4.078 ( 0.000 0.511 -27.120) 27.124 4.234 ( 0.000 -40.173 15.535) 43.072 4.534 ( 0.000 -14.002 -21.867) 25.965 4.914 ( 0.000 -4.955 -12.883) 13.803 5.035 ( -0.000 9.549 11.358) 14.838 5.334 ( -0.000 9.318 -9.726) 13.469 5.982 ( 0.000 -11.646 14.884) 18.899 6.589 ( -0.000 13.561 5.918) 14.796 6.722 ( -0.000 3.294 4.387) 5.486 6.964 ( -0.000 -1.238 3.830) 4.025 7.303 ( -0.000 2.720 27.058) 27.194 8.366 ( -0.000 4.434 -9.171) 10.187 8.745 ( 0.000 -3.100 -8.811) 9.340 8.992 ( -0.000 1.574 1.538) 2.201 9.172 ( -0.000 0.175 0.677) 0.699 9.535 ( -0.000 2.962 8.379) 8.887 9.686 ( -0.000 0.073 6.752) 6.752 9.932 ( 0.000 -4.542 -5.300) 6.980 11.014 ( -0.000 -0.376 7.736) 7.745 14.263 ( 0.000 3.510 -9.441) 10.073 14.810 ( 0.000 0.154 -0.660) 0.677 14.982 ( -0.000 -0.558 5.133) 5.164 15.338 ( 0.000 -12.741 4.320) 13.453 16.271 ( -0.000 5.242 -4.240) 6.742 16.356 ( 0.000 1.417 -6.926) 7.069 18.815 ( -0.000 1.989 6.235) 6.544 19.394 ( -0.000 1.070 7.188) 7.267 28.445 ( -0.000 3.085 0.804) 3.188 28.602 ( -0.000 2.072 1.037) 2.317 28.960 ( -0.000 -2.116 7.125) 7.433 29.305 ( 0.000 -10.637 4.094) 11.397 29.788 ( 0.000 3.343 -8.478) 9.114 29.876 ( 0.000 1.635 -13.555) 13.654 30.791 ( 0.000 -4.918 -5.709) 7.535 33.763 ( -0.000 6.949 14.779) 16.331 ======================= Grid point 141 (64/90) ======================= q-point: (-0.46 -0.17 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.364 ( 13.737 -13.737 15.302) 24.729 3.398 ( 15.102 -15.102 16.750) 27.143 4.128 ( 1.054 -1.054 -25.703) 25.747 4.333 ( 9.723 -9.723 -25.428) 28.908 4.864 ( 6.343 -6.343 -16.537) 18.813 5.163 ( -6.029 6.029 16.655) 18.710 5.502 ( -3.550 3.550 -14.314) 15.169 5.787 ( 6.333 -6.333 13.464) 16.171 6.751 ( -3.658 3.658 5.280) 7.391 6.834 ( -3.740 3.740 4.098) 6.691 6.854 ( -3.540 3.540 7.708) 9.191 7.324 ( 1.894 -1.894 20.643) 20.816 8.479 ( -3.742 3.742 -1.566) 5.519 8.608 ( -2.833 2.833 -11.587) 12.261 9.075 ( 0.768 -0.768 -1.327) 1.715 9.145 ( 2.610 -2.610 5.492) 6.617 9.623 ( -3.056 3.056 7.954) 9.052 9.644 ( -2.453 2.453 7.656) 8.406 9.890 ( 5.305 -5.305 -5.368) 9.225 11.008 ( -1.553 1.553 10.363) 10.593 14.313 ( -1.514 1.514 -9.489) 9.728 14.807 ( -1.812 1.812 1.223) 2.840 15.005 ( 1.417 -1.417 1.938) 2.788 15.159 ( 7.268 -7.268 6.659) 12.247 16.304 ( -3.828 3.828 -6.260) 8.277 16.400 ( 0.412 -0.412 -6.696) 6.721 18.840 ( -0.443 0.443 7.256) 7.283 19.396 ( -2.646 2.646 6.774) 7.739 28.524 ( -4.555 4.555 2.231) 6.817 28.547 ( -3.317 3.317 0.784) 4.756 29.052 ( 4.926 -4.926 7.150) 9.983 29.092 ( 5.844 -5.844 5.146) 9.736 29.811 ( -2.200 2.200 -9.930) 10.405 29.919 ( 2.278 -2.278 -11.653) 12.090 30.750 ( 3.902 -3.902 -7.984) 9.705 33.834 ( -6.566 6.566 16.292) 18.752 ======================= Grid point 147 (65/90) ======================= q-point: (-0.32 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.007 ( 0.000 -1.247 -20.742) 20.780 3.335 ( 0.000 -29.392 -23.773) 37.803 3.879 ( -0.000 6.181 6.290) 8.819 4.139 ( 0.000 -15.353 13.679) 20.563 4.438 ( 0.000 -11.390 -13.187) 17.425 5.224 ( -0.000 5.186 -9.525) 10.845 5.243 ( 0.000 3.478 -11.317) 11.839 6.273 ( -0.000 -7.872 29.707) 30.732 6.770 ( 0.000 -1.743 -38.627) 38.666 6.820 ( -0.000 1.959 -0.236) 1.973 7.003 ( 0.000 1.691 -6.222) 6.448 7.042 ( -0.000 0.552 3.575) 3.618 8.332 ( 0.000 2.368 -13.680) 13.883 8.876 ( -0.000 10.348 5.409) 11.677 9.010 ( 0.000 0.856 -2.093) 2.261 9.476 ( -0.000 3.022 32.491) 32.631 9.652 ( 0.000 -3.343 -6.261) 7.097 9.854 ( -0.000 0.492 14.919) 14.927 9.860 ( -0.000 -0.774 4.409) 4.476 11.254 ( -0.000 2.783 10.605) 10.964 14.196 ( -0.000 4.901 -4.723) 6.806 14.893 ( -0.000 1.614 6.262) 6.467 15.050 ( -0.000 -0.100 1.533) 1.536 15.176 ( 0.000 -10.567 2.631) 10.889 16.255 ( 0.000 0.934 -2.430) 2.603 16.260 ( 0.000 0.271 -3.251) 3.262 18.976 ( -0.000 2.366 4.706) 5.267 19.489 ( -0.000 1.578 -1.022) 1.880 28.590 ( -0.000 5.928 1.764) 6.185 28.660 ( -0.000 2.116 0.623) 2.205 29.070 ( -0.000 -0.752 5.750) 5.799 29.177 ( 0.000 -8.808 3.985) 9.667 29.661 ( 0.000 1.143 -7.469) 7.556 29.680 ( 0.000 -0.304 -7.329) 7.335 30.604 ( 0.000 -5.465 -0.363) 5.477 34.185 ( -0.000 8.294 9.613) 12.697 ======================= Grid point 151 (66/90) ======================= q-point: ( 0.68 -0.18 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.163 ( -8.755 8.755 4.334) 13.118 4.511 ( 6.830 -6.830 -3.505) 10.276 4.905 ( -5.903 5.903 4.806) 9.633 4.920 ( -16.107 16.107 6.668) 23.735 5.095 ( -0.346 0.346 -5.153) 5.177 5.151 ( -11.841 11.841 -4.236) 17.273 5.371 ( -2.091 2.091 -0.836) 3.073 5.722 ( 17.872 -17.872 1.240) 25.305 6.617 ( -0.176 0.176 -0.104) 0.270 6.688 ( 2.948 -2.948 -1.562) 4.452 7.181 ( -7.833 7.833 -8.563) 14.001 7.399 ( 1.643 -1.643 12.779) 12.989 8.320 ( -1.041 1.041 3.445) 3.746 8.327 ( -0.017 0.017 -4.840) 4.840 8.861 ( 2.170 -2.170 1.427) 3.384 8.920 ( 5.163 -5.163 -1.184) 7.397 9.545 ( -0.360 0.360 2.033) 2.096 9.637 ( 3.662 -3.662 -5.150) 7.304 10.397 ( -8.426 8.426 1.701) 12.036 10.742 ( 7.883 -7.883 -2.060) 11.337 14.346 ( -5.365 5.365 1.658) 7.767 14.572 ( 5.162 -5.162 -1.438) 7.441 15.182 ( -3.323 3.323 -0.778) 4.763 15.351 ( 4.265 -4.265 0.946) 6.105 16.295 ( -2.604 2.604 -2.345) 4.366 16.360 ( 0.360 -0.360 1.717) 1.791 18.897 ( -2.126 2.126 0.054) 3.007 19.061 ( 5.356 -5.356 0.134) 7.575 28.244 ( 1.723 -1.723 -0.547) 2.497 28.251 ( 1.938 -1.938 0.385) 2.768 29.364 ( -1.426 1.426 0.439) 2.064 29.409 ( 0.503 -0.503 -0.631) 0.951 29.712 ( -2.882 2.882 -0.347) 4.090 29.800 ( 1.051 -1.051 1.079) 1.836 31.943 ( -21.231 21.231 -0.844) 30.037 32.823 ( 20.274 -20.274 0.169) 28.673 ======================= Grid point 154 (67/90) ======================= q-point: (-0.19 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.372 ( 0.000 -0.000 -33.895) 33.895 2.372 ( 0.000 -0.000 -33.895) 33.895 3.904 ( 0.000 -0.000 -16.593) 16.593 4.302 ( -0.000 0.000 14.434) 14.434 4.302 ( -0.000 0.000 14.434) 14.434 5.111 ( 0.000 -0.000 -1.302) 1.302 5.111 ( 0.000 -0.000 -1.302) 1.302 5.414 ( 0.000 -0.000 -72.272) 72.272 6.525 ( 0.000 -0.000 -4.122) 4.122 6.806 ( 0.000 -0.000 -2.839) 2.839 7.095 ( -0.000 0.000 0.240) 0.240 7.095 ( -0.000 0.000 0.240) 0.240 8.262 ( -0.000 0.000 9.526) 9.526 8.946 ( 0.000 -0.000 -4.642) 4.642 8.946 ( 0.000 -0.000 -4.642) 4.642 9.491 ( 0.000 -0.000 -5.165) 5.165 9.905 ( -0.000 0.000 0.222) 0.222 9.905 ( -0.000 0.000 0.222) 0.222 10.595 ( -0.000 0.000 50.751) 50.751 11.504 ( -0.000 0.000 9.576) 9.576 14.210 ( 0.000 -0.000 -2.606) 2.606 15.027 ( 0.000 -0.000 -3.567) 3.567 15.027 ( 0.000 -0.000 -3.567) 3.567 15.125 ( -0.000 0.000 13.775) 13.775 16.258 ( -0.000 0.000 2.898) 2.898 16.258 ( -0.000 0.000 2.898) 2.898 19.090 ( -0.000 0.000 2.725) 2.725 19.407 ( 0.000 -0.000 -8.518) 8.518 28.642 ( 0.000 -0.000 -2.144) 2.144 28.736 ( -0.000 0.000 2.865) 2.865 29.122 ( 0.000 -0.000 -1.352) 1.352 29.122 ( 0.000 -0.000 -1.352) 1.352 29.577 ( 0.000 -0.000 -0.259) 0.259 29.577 ( 0.000 -0.000 -0.259) 0.259 30.601 ( -0.000 0.000 5.800) 5.800 34.452 ( -0.000 0.000 5.675) 5.675 ======================= Grid point 157 (68/90) ======================= q-point: (-0.19 -0.19 0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.015 ( 14.990 14.990 -9.412) 23.195 4.519 ( -6.147 -6.147 -2.863) 9.153 4.744 ( 11.044 11.044 -6.649) 16.974 4.814 ( 13.145 13.145 -3.201) 18.863 5.238 ( 0.602 0.602 7.337) 7.386 5.401 ( 6.786 6.786 15.361) 18.112 5.436 ( 4.884 4.884 5.442) 8.793 5.702 ( -18.143 -18.143 -0.551) 25.664 6.565 ( 0.234 0.234 -5.281) 5.291 6.691 ( 7.154 7.154 -30.551) 32.183 6.727 ( -4.973 -4.973 -12.342) 14.205 6.891 ( -0.661 -0.661 -28.789) 28.804 8.484 ( 2.861 2.861 12.900) 13.520 8.494 ( 1.064 1.064 4.249) 4.507 8.830 ( -0.590 -0.590 -1.524) 1.738 8.954 ( -6.396 -6.396 1.817) 9.226 9.517 ( 2.152 2.152 -0.746) 3.134 9.810 ( -10.690 -10.690 9.526) 17.869 10.376 ( 9.965 9.965 -0.242) 14.095 10.796 ( -9.839 -9.839 3.017) 14.238 14.358 ( 7.137 7.137 2.919) 10.507 14.645 ( -6.364 -6.364 5.695) 10.650 15.229 ( 3.120 3.120 3.216) 5.460 15.369 ( -3.055 -3.055 2.636) 5.061 16.290 ( 0.269 0.269 -3.018) 3.042 16.306 ( -0.264 -0.264 -3.092) 3.114 18.836 ( 2.156 2.156 -5.602) 6.378 18.991 ( -4.866 -4.866 -6.377) 9.382 28.269 ( -1.371 -1.371 2.073) 2.838 28.284 ( -2.145 -2.145 3.291) 4.476 29.293 ( 1.993 1.993 -5.845) 6.489 29.377 ( -1.845 -1.845 -3.274) 4.187 29.847 ( 3.177 3.177 12.292) 13.087 29.905 ( 0.448 0.448 10.370) 10.390 31.912 ( 19.228 19.228 -3.863) 27.465 32.736 ( -19.836 -19.836 -8.298) 29.254 ======================= Grid point 176 (69/90) ======================= q-point: ( 0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( -0.000 17.888 0.000) 17.888 2.577 ( -0.000 36.037 0.000) 36.037 4.241 ( -0.000 50.566 0.000) 50.566 4.301 ( -0.000 25.405 0.000) 25.405 5.077 ( 0.000 -7.304 -0.000) 7.304 5.150 ( -0.000 16.094 0.000) 16.094 5.283 ( -0.000 16.079 0.000) 16.079 5.729 ( 0.000 -26.221 -0.000) 26.221 6.121 ( -0.000 2.082 0.000) 2.082 6.320 ( 0.000 -5.610 -0.000) 5.610 6.544 ( 0.000 -5.000 -0.000) 5.000 7.697 ( 0.000 -22.629 -0.000) 22.629 8.335 ( -0.000 5.018 0.000) 5.018 8.712 ( -0.000 0.478 0.000) 0.478 8.912 ( 0.000 -7.076 -0.000) 7.076 9.173 ( -0.000 3.323 0.000) 3.323 9.381 ( -0.000 0.976 0.000) 0.976 9.765 ( 0.000 -21.971 -0.000) 21.971 9.980 ( -0.000 5.075 0.000) 5.075 11.351 ( 0.000 -14.087 -0.000) 14.087 14.403 ( -0.000 12.404 0.000) 12.404 14.759 ( 0.000 -0.737 -0.000) 0.737 15.402 ( 0.000 -16.390 -0.000) 16.390 15.872 ( -0.000 15.280 0.000) 15.280 15.981 ( 0.000 -12.232 -0.000) 12.232 16.582 ( -0.000 2.132 0.000) 2.132 18.393 ( -0.000 3.874 0.000) 3.874 18.750 ( 0.000 -0.832 -0.000) 0.832 28.447 ( 0.000 -0.553 -0.000) 0.553 28.737 ( 0.000 -4.265 -0.000) 4.265 28.785 ( 0.000 -2.517 -0.000) 2.517 29.492 ( 0.000 -9.836 -0.000) 9.836 29.909 ( -0.000 4.648 0.000) 4.648 30.894 ( 0.000 -3.589 -0.000) 3.589 31.457 ( -0.000 14.016 0.000) 14.016 32.306 ( 0.000 -6.219 -0.000) 6.219 ======================= Grid point 177 (70/90) ======================= q-point: ( 0.21 -0.21 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.225 ( 52.750 11.304 0.000) 53.948 3.348 ( 7.892 28.381 0.000) 29.458 4.593 ( -9.825 -8.070 -0.000) 12.714 4.729 ( -5.245 -18.658 -0.000) 19.381 5.008 ( 8.012 -3.608 -0.000) 8.787 5.330 ( -0.650 32.093 0.000) 32.099 5.536 ( 6.883 12.971 0.000) 14.684 5.806 ( 10.958 14.687 0.000) 18.324 6.096 ( -10.074 -5.814 -0.000) 11.632 6.178 ( -1.048 2.790 0.000) 2.981 6.382 ( -4.153 -6.502 -0.000) 7.715 7.085 ( -6.861 -26.389 -0.000) 27.266 8.518 ( -1.886 9.213 0.000) 9.404 8.718 ( 0.840 4.851 0.000) 4.923 8.736 ( -2.501 -6.642 -0.000) 7.097 9.257 ( 2.013 2.279 0.000) 3.041 9.356 ( -2.768 -14.255 -0.000) 14.521 9.422 ( 1.239 -2.302 -0.000) 2.614 10.160 ( 6.748 7.301 0.000) 9.942 10.989 ( -4.279 -15.922 -0.000) 16.487 14.646 ( 1.880 6.471 0.000) 6.739 14.878 ( 9.857 4.456 0.000) 10.817 15.070 ( -0.349 -14.389 -0.000) 14.394 15.662 ( -5.256 -12.600 -0.000) 13.652 16.171 ( -1.620 15.108 0.000) 15.194 16.568 ( -5.923 1.981 0.000) 6.245 18.475 ( 0.083 3.976 0.000) 3.977 18.677 ( -4.389 -0.814 -0.000) 4.464 28.459 ( 0.701 1.203 0.000) 1.392 28.634 ( -1.676 -3.707 -0.000) 4.069 28.774 ( 3.628 -1.357 -0.000) 3.874 29.177 ( -6.084 -10.057 -0.000) 11.754 30.184 ( 14.491 3.289 0.000) 14.860 30.806 ( 3.723 -10.895 -0.000) 11.513 31.726 ( -2.495 13.848 0.000) 14.071 32.120 ( -9.127 -0.791 -0.000) 9.162 ======================= Grid point 178 (71/90) ======================= q-point: ( 0.21 -0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.569 ( -6.816 -52.189 -0.000) 52.632 3.569 ( 52.189 6.816 0.000) 52.632 4.080 ( -9.277 -4.853 0.000) 10.470 4.080 ( 4.853 9.277 0.000) 10.470 5.522 ( -17.871 -2.392 -0.000) 18.030 5.522 ( 2.392 17.871 0.000) 18.030 5.856 ( -3.752 2.580 0.000) 4.553 5.856 ( -2.580 3.752 0.000) 4.553 6.176 ( -4.237 1.553 0.000) 4.513 6.176 ( -1.553 4.237 0.000) 4.513 6.404 ( -9.813 -20.727 -0.000) 22.932 6.404 ( 20.727 9.813 0.000) 22.932 8.585 ( -4.521 0.629 -0.000) 4.564 8.585 ( -0.629 4.521 0.000) 4.564 9.008 ( -6.583 -7.910 -0.000) 10.291 9.008 ( 7.910 6.583 0.000) 10.291 9.348 ( -1.151 -1.124 -0.000) 1.608 9.348 ( 1.124 1.151 0.000) 1.608 10.546 ( -5.693 -12.938 -0.000) 14.135 10.546 ( 12.938 5.693 0.000) 14.135 14.814 ( -0.039 -7.412 -0.000) 7.412 14.814 ( 7.412 0.039 0.000) 7.412 15.262 ( -6.946 -11.702 -0.000) 13.608 15.262 ( 11.702 6.946 0.000) 13.608 16.420 ( -10.783 2.812 0.000) 11.143 16.420 ( -2.812 10.783 0.000) 11.143 18.567 ( -3.260 1.147 0.000) 3.456 18.567 ( -1.147 3.260 0.000) 3.456 28.527 ( -1.355 -1.458 -0.000) 1.990 28.527 ( 1.458 1.355 0.000) 1.990 28.899 ( -1.735 -6.964 -0.000) 7.177 28.899 ( 6.964 1.735 0.000) 7.177 30.556 ( 3.046 -13.974 -0.000) 14.302 30.556 ( 13.974 -3.046 0.000) 14.302 31.929 ( -8.600 7.385 0.000) 11.336 31.929 ( -7.385 8.600 0.000) 11.336 ======================= Grid point 184 (72/90) ======================= q-point: ( 0.35 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.767 ( -0.000 13.447 18.030) 22.492 3.518 ( -0.000 24.182 22.595) 33.095 4.755 ( 0.000 -31.966 2.397) 32.055 4.793 ( -0.000 23.025 -5.314) 23.630 5.185 ( -0.000 -10.541 29.576) 31.399 5.347 ( -0.000 7.969 -10.310) 13.031 5.376 ( -0.000 19.442 3.963) 19.842 5.699 ( -0.000 16.064 2.010) 16.189 5.709 ( 0.000 3.250 -21.845) 22.085 6.422 ( -0.000 -2.570 6.113) 6.632 6.672 ( -0.000 -3.177 15.392) 15.716 6.916 ( 0.000 -19.608 -18.367) 26.867 8.568 ( -0.000 11.383 2.104) 11.576 8.743 ( 0.000 -3.987 -1.012) 4.114 8.779 ( -0.000 1.537 4.369) 4.632 9.255 ( 0.000 -2.331 -0.090) 2.332 9.427 ( -0.000 0.265 3.219) 3.230 9.532 ( 0.000 -17.557 11.707) 21.102 10.082 ( -0.000 4.770 -1.132) 4.903 11.033 ( 0.000 -14.634 -0.013) 14.634 14.553 ( -0.000 11.597 -8.762) 14.535 14.781 ( -0.000 -0.791 3.528) 3.615 15.068 ( 0.000 -13.280 -1.756) 13.395 15.625 ( 0.000 -11.305 -6.511) 13.046 16.202 ( -0.000 11.614 0.478) 11.624 16.585 ( -0.000 2.416 -4.220) 4.863 18.513 ( -0.000 2.683 4.176) 4.964 18.881 ( -0.000 -0.456 12.582) 12.591 28.461 ( -0.000 0.695 0.645) 0.949 28.598 ( 0.000 -2.708 -4.064) 4.884 28.769 ( 0.000 -2.595 3.511) 4.366 29.320 ( 0.000 -11.699 5.122) 12.771 29.974 ( -0.000 5.258 -3.855) 6.520 30.626 ( 0.000 -5.260 -14.694) 15.607 31.285 ( 0.000 9.081 -22.627) 24.381 32.751 ( -0.000 -0.539 30.776) 30.780 ======================= Grid point 185 (73/90) ======================= q-point: ( 0.35 -0.22 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.555 ( 45.020 8.929 10.807) 47.152 3.739 ( -4.393 -48.640 2.477) 48.901 3.976 ( 3.700 7.434 17.141) 19.047 4.864 ( -10.161 -1.358 26.101) 28.042 5.304 ( 6.343 15.549 -7.088) 18.228 5.571 ( 8.859 1.830 -11.422) 14.571 5.675 ( 1.382 2.343 -9.470) 9.853 5.792 ( -1.944 3.049 -9.618) 10.275 6.023 ( -2.776 8.364 -6.536) 10.972 6.332 ( -10.979 -5.564 5.793) 13.603 6.417 ( 2.755 3.897 10.597) 11.622 6.655 ( -0.601 -10.203 9.445) 13.917 8.665 ( -2.407 2.042 0.029) 3.157 8.702 ( -5.364 3.185 3.086) 6.960 8.906 ( 3.837 7.385 3.917) 9.198 9.150 ( -2.086 -5.496 1.393) 6.041 9.332 ( -0.305 -1.115 2.569) 2.817 9.432 ( 0.506 -2.386 3.779) 4.498 10.242 ( 7.585 2.028 -4.787) 9.196 10.715 ( -3.017 -10.643 4.643) 11.997 14.697 ( -0.099 3.192 -2.300) 3.936 14.821 ( -0.175 -6.388 -3.681) 7.375 14.965 ( 10.529 3.200 -0.653) 11.024 15.328 ( -3.596 -12.341 -5.000) 13.792 16.418 ( -2.596 10.404 -3.522) 11.287 16.584 ( -4.473 2.286 -2.614) 5.663 18.560 ( -0.060 1.578 2.782) 3.199 18.843 ( -3.569 1.702 13.293) 13.868 28.463 ( -1.550 1.227 -2.085) 2.873 28.549 ( -1.188 -0.358 -2.141) 2.474 28.801 ( 6.631 -0.980 4.772) 8.228 29.035 ( -2.197 -10.525 6.241) 12.432 30.175 ( 7.617 2.882 -7.095) 10.801 30.490 ( 3.550 -11.065 -6.429) 13.280 31.426 ( -3.055 6.731 -26.478) 27.491 32.732 ( -6.165 5.490 29.784) 30.907 ======================= Grid point 191 (74/90) ======================= q-point: ( 0.48 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.436 ( -0.000 8.398 23.096) 24.575 3.934 ( 0.000 -41.073 11.841) 42.746 4.464 ( -0.000 4.532 28.613) 28.970 4.684 ( 0.000 2.670 -29.090) 29.212 5.061 ( 0.000 -11.994 -17.780) 21.447 5.191 ( 0.000 2.896 -13.297) 13.609 5.548 ( -0.000 10.488 -10.921) 15.141 5.946 ( 0.000 1.798 -6.825) 7.058 6.219 ( -0.000 4.923 42.552) 42.835 6.587 ( -0.000 2.580 8.339) 8.729 6.609 ( -0.000 3.665 14.476) 14.933 6.849 ( -0.000 -2.826 7.966) 8.452 8.602 ( 0.000 3.584 -8.229) 8.975 8.862 ( -0.000 2.749 -1.071) 2.951 8.926 ( -0.000 2.294 4.664) 5.197 9.178 ( 0.000 -3.259 0.215) 3.266 9.412 ( 0.000 -3.586 3.875) 5.279 9.532 ( -0.000 -0.169 6.844) 6.846 10.053 ( 0.000 -2.009 -5.798) 6.136 10.864 ( 0.000 -5.782 6.555) 8.740 14.505 ( 0.000 5.171 -13.222) 14.197 14.843 ( 0.000 -2.914 -1.406) 3.236 14.864 ( -0.000 -0.661 5.628) 5.667 15.287 ( 0.000 -12.993 -0.568) 13.006 16.368 ( -0.000 8.186 -4.538) 9.359 16.510 ( 0.000 1.967 -7.170) 7.435 18.669 ( -0.000 1.107 7.002) 7.089 19.176 ( -0.000 1.337 13.167) 13.235 28.457 ( -0.000 1.837 -1.728) 2.522 28.569 ( -0.000 1.271 1.731) 2.148 28.819 ( -0.000 -2.205 6.026) 6.417 29.195 ( 0.000 -12.196 6.186) 13.675 29.957 ( -0.000 4.253 -7.379) 8.517 30.196 ( 0.000 -3.259 -15.662) 15.997 31.005 ( 0.000 1.423 -15.561) 15.626 33.364 ( -0.000 4.813 23.462) 23.950 ======================= Grid point 192 (75/90) ======================= q-point: (-0.52 -0.23 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.994 ( 15.771 -15.771 17.571) 28.394 3.013 ( 16.498 -16.498 17.648) 29.254 4.543 ( 0.086 -0.086 31.870) 31.871 4.708 ( -0.505 0.505 -27.559) 27.568 4.933 ( 9.473 -9.473 -29.515) 32.413 5.227 ( 2.077 -2.077 -17.780) 18.021 5.799 ( -3.757 3.757 -13.229) 14.257 5.804 ( -3.306 3.306 -6.581) 8.072 6.277 ( -2.375 2.375 51.473) 51.582 6.591 ( -4.398 4.398 9.857) 11.656 6.717 ( -1.362 1.362 7.619) 7.859 6.784 ( 0.625 -0.625 13.168) 13.198 8.694 ( -1.561 1.561 -8.914) 9.183 8.755 ( -4.164 4.164 -2.748) 6.499 9.065 ( 0.868 -0.868 2.353) 2.654 9.079 ( 3.393 -3.393 2.273) 5.309 9.454 ( -3.075 3.075 6.836) 8.102 9.494 ( -0.813 0.813 5.914) 6.025 10.036 ( 4.776 -4.776 -7.917) 10.407 10.794 ( 0.194 -0.194 10.100) 10.103 14.558 ( -0.889 0.889 -13.137) 13.197 14.774 ( -2.033 2.033 2.389) 3.738 15.018 ( 6.278 -6.277 5.854) 10.634 15.025 ( 3.100 -3.100 -4.129) 6.023 16.451 ( -4.778 4.778 -7.222) 9.890 16.537 ( -0.933 0.933 -5.973) 6.117 18.682 ( -0.022 0.022 7.171) 7.171 19.184 ( -2.503 2.503 13.093) 13.563 28.493 ( -3.919 3.919 0.632) 5.579 28.539 ( -1.819 1.819 -0.224) 2.582 28.895 ( 4.810 -4.810 7.445) 10.085 28.976 ( 5.798 -5.798 5.858) 10.078 30.025 ( -1.158 1.158 -10.060) 10.192 30.153 ( 4.628 -4.628 -9.779) 11.768 31.029 ( -0.855 0.855 -19.102) 19.140 33.412 ( -5.077 5.077 24.110) 25.156 ======================= Grid point 198 (76/90) ======================= q-point: (-0.38 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.010 ( -0.000 3.423 17.027) 17.367 3.420 ( 0.000 -32.951 14.710) 36.085 4.097 ( 0.000 1.238 -25.706) 25.735 4.247 ( 0.000 -11.751 -23.894) 26.627 4.790 ( 0.000 -5.820 -18.974) 19.846 5.237 ( -0.000 8.742 22.905) 24.517 5.509 ( -0.000 6.656 -13.405) 14.967 5.737 ( 0.000 -11.151 4.285) 11.946 6.781 ( -0.000 2.066 4.225) 4.704 6.835 ( -0.000 9.342 6.856) 11.588 6.946 ( -0.000 -0.546 5.705) 5.731 7.294 ( -0.000 -2.353 17.419) 17.578 8.506 ( -0.000 8.346 1.178) 8.428 8.686 ( 0.000 -1.683 -8.753) 8.914 9.025 ( -0.000 1.479 0.762) 1.664 9.127 ( 0.000 -4.802 3.155) 5.746 9.644 ( -0.000 5.373 9.258) 10.704 9.691 ( -0.000 0.553 6.686) 6.709 9.825 ( 0.000 -5.023 -5.750) 7.634 11.026 ( -0.000 0.972 11.145) 11.187 14.333 ( 0.000 3.255 -9.008) 9.579 14.831 ( -0.000 1.416 0.037) 1.417 14.972 ( -0.000 -0.322 5.310) 5.319 15.090 ( 0.000 -10.185 4.788) 11.254 16.359 ( 0.000 2.984 -6.773) 7.401 16.381 ( 0.000 0.859 -7.564) 7.612 18.843 ( -0.000 0.666 7.660) 7.689 19.428 ( -0.000 1.818 6.857) 7.094 28.549 ( -0.000 6.512 1.716) 6.735 28.639 ( -0.000 1.385 1.628) 2.137 28.925 ( -0.000 -1.195 7.382) 7.478 29.070 ( 0.000 -11.210 5.905) 12.671 29.845 ( 0.000 2.025 -9.395) 9.611 29.879 ( 0.000 -0.776 -11.045) 11.072 30.710 ( 0.000 -2.579 -10.319) 10.636 33.906 ( -0.000 5.762 17.274) 18.210 ======================= Grid point 205 (77/90) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.994 ( 0.000 -0.000 -22.422) 22.422 2.994 ( 0.000 -0.000 -22.422) 22.422 3.975 ( -0.000 0.000 11.776) 11.776 3.975 ( -0.000 0.000 11.776) 11.776 4.285 ( 0.000 -0.000 -19.824) 19.824 5.281 ( 0.000 -0.000 -12.801) 12.801 5.281 ( 0.000 -0.000 -12.801) 12.801 6.184 ( -0.000 0.000 33.135) 33.135 6.721 ( 0.000 -0.000 -50.972) 50.972 6.841 ( 0.000 -0.000 -0.203) 0.203 7.048 ( -0.000 0.000 3.858) 3.858 7.048 ( -0.000 0.000 3.858) 3.858 8.358 ( 0.000 -0.000 -14.823) 14.823 9.021 ( 0.000 -0.000 -2.431) 2.431 9.021 ( 0.000 -0.000 -2.431) 2.431 9.484 ( -0.000 0.000 54.046) 54.046 9.613 ( 0.000 -0.000 -6.471) 6.471 9.853 ( -0.000 0.000 4.972) 4.972 9.853 ( -0.000 0.000 4.972) 4.972 11.284 ( -0.000 0.000 11.351) 11.351 14.263 ( 0.000 -0.000 -3.234) 3.234 14.910 ( -0.000 0.000 6.659) 6.659 15.049 ( -0.000 0.000 1.693) 1.693 15.049 ( -0.000 0.000 1.693) 1.693 16.263 ( 0.000 -0.000 -3.603) 3.603 16.263 ( 0.000 -0.000 -3.603) 3.603 18.999 ( -0.000 0.000 5.965) 5.965 19.510 ( 0.000 -0.000 -1.129) 1.129 28.667 ( 0.000 -0.000 -0.034) 0.034 28.691 ( -0.000 0.000 1.467) 1.467 29.062 ( -0.000 0.000 6.170) 6.170 29.062 ( -0.000 0.000 6.170) 6.170 29.674 ( 0.000 -0.000 -8.088) 8.088 29.674 ( 0.000 -0.000 -8.088) 8.088 30.544 ( 0.000 -0.000 -1.332) 1.332 34.278 ( -0.000 0.000 11.372) 11.372 ======================= Grid point 235 (78/90) ======================= q-point: ( 0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.565 ( -0.000 15.272 0.000) 15.272 3.264 ( -0.000 29.814 0.000) 29.814 4.699 ( 0.000 -6.468 -0.000) 6.468 4.841 ( -0.000 25.996 0.000) 25.996 4.866 ( 0.000 -47.207 -0.000) 47.207 5.337 ( -0.000 32.021 0.000) 32.021 5.455 ( -0.000 12.728 0.000) 12.728 5.693 ( -0.000 14.661 0.000) 14.661 6.181 ( -0.000 3.665 0.000) 3.665 6.209 ( 0.000 -4.954 -0.000) 4.954 6.426 ( 0.000 -6.184 -0.000) 6.184 7.156 ( 0.000 -28.974 -0.000) 28.974 8.529 ( -0.000 11.924 0.000) 11.924 8.730 ( -0.000 1.361 0.000) 1.361 8.762 ( 0.000 -6.492 -0.000) 6.492 9.233 ( -0.000 2.497 0.000) 2.497 9.385 ( 0.000 -14.041 -0.000) 14.041 9.395 ( -0.000 0.300 0.000) 0.300 10.094 ( -0.000 5.685 0.000) 5.685 11.033 ( 0.000 -16.129 -0.000) 16.129 14.657 ( -0.000 11.711 0.000) 11.711 14.743 ( 0.000 -0.775 -0.000) 0.775 15.074 ( 0.000 -14.465 -0.000) 14.465 15.718 ( 0.000 -13.124 -0.000) 13.124 16.190 ( -0.000 14.870 0.000) 14.870 16.630 ( -0.000 2.440 0.000) 2.440 18.475 ( -0.000 4.059 0.000) 4.059 18.728 ( 0.000 -1.274 -0.000) 1.274 28.452 ( -0.000 0.955 0.000) 0.955 28.653 ( 0.000 -3.512 -0.000) 3.512 28.732 ( 0.000 -2.495 -0.000) 2.495 29.256 ( 0.000 -12.510 -0.000) 12.510 30.015 ( -0.000 5.442 0.000) 5.442 30.765 ( 0.000 -8.818 -0.000) 8.818 31.752 ( -0.000 13.962 0.000) 13.962 32.218 ( 0.000 -2.021 -0.000) 2.021 ======================= Grid point 236 (79/90) ======================= q-point: ( 0.29 -0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.440 ( 49.179 9.095 0.000) 50.013 3.693 ( -4.222 -47.545 -0.000) 47.732 3.895 ( 6.228 12.463 0.000) 13.932 4.386 ( -10.996 -9.833 -0.000) 14.751 5.414 ( 5.315 22.327 0.000) 22.951 5.756 ( 7.061 8.109 0.000) 10.752 5.813 ( -7.059 11.686 0.000) 13.652 5.994 ( -9.033 -4.006 -0.000) 9.881 6.052 ( 10.016 8.442 0.000) 13.099 6.246 ( -1.672 3.387 0.000) 3.777 6.261 ( -3.129 -4.303 -0.000) 5.320 6.535 ( -2.525 -24.109 -0.000) 24.241 8.659 ( -5.442 4.517 0.000) 7.072 8.661 ( -2.629 0.194 -0.000) 2.636 8.864 ( 5.202 7.958 0.000) 9.508 9.128 ( -3.783 -8.050 -0.000) 8.895 9.306 ( 1.727 2.578 0.000) 3.103 9.388 ( -1.115 -1.411 -0.000) 1.798 10.299 ( 8.720 5.824 0.000) 10.486 10.661 ( -3.836 -15.062 -0.000) 15.542 14.713 ( 1.183 1.059 0.000) 1.587 14.827 ( -0.272 -8.564 -0.000) 8.568 15.015 ( 10.650 7.440 0.000) 12.992 15.393 ( -4.599 -12.967 -0.000) 13.758 16.455 ( -1.382 11.828 0.000) 11.908 16.612 ( -6.428 2.089 0.000) 6.759 18.563 ( 0.169 4.289 0.000) 4.293 18.659 ( -3.662 -0.897 -0.000) 3.770 28.493 ( 1.021 1.993 0.000) 2.239 28.571 ( -1.947 -2.274 -0.000) 2.994 28.755 ( 5.802 -0.403 0.000) 5.816 28.957 ( -2.828 -10.690 -0.000) 11.058 30.253 ( 11.411 3.268 0.000) 11.869 30.549 ( 0.225 -12.930 -0.000) 12.932 31.993 ( -2.305 11.417 0.000) 11.647 32.138 ( -7.252 1.998 -0.000) 7.522 ======================= Grid point 242 (80/90) ======================= q-point: ( 0.42 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.017 ( -0.000 10.317 15.689) 18.777 3.781 ( 0.000 -42.371 2.149) 42.425 3.939 ( -0.000 2.672 18.037) 18.234 5.004 ( -0.000 -2.387 34.087) 34.171 5.195 ( -0.000 13.386 -16.707) 21.409 5.470 ( 0.000 6.106 -14.106) 15.371 5.652 ( 0.000 1.366 -6.867) 7.002 5.809 ( 0.000 5.828 -14.939) 16.036 6.062 ( -0.000 14.783 -0.094) 14.783 6.393 ( -0.000 -0.207 9.479) 9.481 6.502 ( 0.000 -16.490 -0.866) 16.513 6.609 ( -0.000 -3.008 15.329) 15.621 8.688 ( -0.000 1.906 -1.030) 2.166 8.814 ( -0.000 8.015 3.815) 8.876 8.821 ( -0.000 2.523 4.507) 5.165 9.173 ( 0.000 -6.201 0.261) 6.207 9.333 ( -0.000 -1.522 3.830) 4.121 9.427 ( -0.000 -0.218 3.151) 3.159 10.160 ( -0.000 2.104 -4.099) 4.608 10.749 ( 0.000 -11.828 4.263) 12.573 14.764 ( -0.000 7.650 -10.097) 12.668 14.766 ( -0.000 -0.657 3.510) 3.571 14.844 ( 0.000 -6.968 0.973) 7.036 15.367 ( 0.000 -12.629 -5.729) 13.867 16.444 ( -0.000 10.648 -2.556) 10.951 16.633 ( -0.000 2.149 -4.296) 4.804 18.561 ( -0.000 1.726 2.585) 3.108 18.884 ( -0.000 0.847 13.615) 13.641 28.487 ( -0.000 1.813 -0.191) 1.823 28.563 ( 0.000 -0.729 -1.888) 2.023 28.720 ( 0.000 -2.063 3.348) 3.933 29.064 ( 0.000 -12.483 5.850) 13.786 30.081 ( -0.000 4.806 -4.242) 6.411 30.459 ( 0.000 -9.616 -8.593) 12.896 31.458 ( 0.000 7.147 -27.528) 28.440 32.799 ( -0.000 4.255 30.300) 30.597 ======================= Grid point 243 (81/90) ======================= q-point: ( 0.42 -0.29 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.692 ( 18.957 -18.957 10.401) 28.756 2.714 ( 19.944 -19.945 10.551) 30.115 4.067 ( -0.777 0.777 10.013) 10.074 4.943 ( -6.819 6.819 30.871) 32.342 5.462 ( 1.775 -1.776 -8.728) 9.082 5.527 ( 8.061 -8.061 -26.524) 28.870 5.611 ( 0.042 -0.042 -14.783) 14.783 5.913 ( -6.908 6.908 -2.255) 10.026 6.068 ( -1.271 1.271 -10.743) 10.892 6.344 ( -3.651 3.651 13.720) 14.659 6.505 ( 1.172 -1.171 15.379) 15.468 6.513 ( 0.633 -0.634 11.512) 11.547 8.755 ( -4.403 4.404 1.653) 6.443 8.757 ( -3.640 3.640 1.140) 5.273 9.005 ( 0.002 -0.002 2.313) 2.313 9.035 ( 2.998 -2.998 2.221) 4.786 9.366 ( -2.075 2.075 1.803) 3.444 9.405 ( 0.056 -0.056 2.975) 2.976 10.209 ( 4.188 -4.188 -8.652) 10.485 10.589 ( 1.889 -1.889 9.593) 9.958 14.727 ( -0.579 0.579 1.569) 1.770 14.744 ( 0.667 -0.667 -1.503) 1.775 15.006 ( 3.878 -3.878 -6.674) 8.638 15.129 ( 3.073 -3.072 -4.260) 6.085 16.582 ( -4.719 4.719 -4.960) 8.315 16.631 ( -2.500 2.500 -2.814) 4.519 18.579 ( -0.367 0.367 1.672) 1.750 18.887 ( -2.070 2.070 14.322) 14.618 28.499 ( -2.400 2.400 -1.265) 3.622 28.554 ( -0.519 0.519 -0.720) 1.028 28.766 ( 3.923 -3.923 4.131) 6.917 28.854 ( 4.832 -4.832 5.643) 8.862 30.209 ( 0.983 -0.983 -7.225) 7.358 30.297 ( 5.180 -5.180 -3.807) 8.256 31.535 ( -3.627 3.627 -28.747) 29.201 32.842 ( -4.326 4.326 30.184) 30.798 ======================= Grid point 250 (82/90) ======================= q-point: (-0.45 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.576 ( -0.000 4.794 21.656) 22.181 3.053 ( 0.000 -36.946 17.412) 40.843 4.536 ( -0.000 1.456 32.131) 32.164 4.710 ( 0.000 0.489 -30.810) 30.813 4.828 ( 0.000 -9.718 -27.668) 29.325 5.199 ( 0.000 -1.099 -20.024) 20.054 5.771 ( -0.000 9.363 -11.248) 14.635 5.911 ( 0.000 -2.820 -11.822) 12.153 6.304 ( -0.000 3.121 54.433) 54.523 6.640 ( -0.000 2.097 9.329) 9.562 6.712 ( -0.000 4.713 12.848) 13.685 6.793 ( -0.000 -2.364 9.379) 9.672 8.695 ( 0.000 4.292 -9.594) 10.511 8.854 ( 0.000 -0.573 -5.231) 5.263 8.974 ( -0.000 2.108 4.087) 4.599 9.087 ( 0.000 -5.285 2.111) 5.691 9.468 ( -0.000 5.046 6.812) 8.477 9.529 ( -0.000 -0.057 7.152) 7.152 9.978 ( 0.000 -4.183 -8.073) 9.092 10.796 ( -0.000 -1.324 10.854) 10.935 14.573 ( 0.000 2.380 -13.244) 13.457 14.842 ( -0.000 1.350 0.582) 1.470 14.853 ( -0.000 -0.371 5.641) 5.653 15.039 ( 0.000 -10.039 -1.633) 10.171 16.506 ( -0.000 4.746 -6.736) 8.240 16.543 ( 0.000 1.165 -7.429) 7.520 18.681 ( -0.000 0.099 7.170) 7.171 19.213 ( -0.000 1.809 13.246) 13.368 28.530 ( -0.000 4.919 0.020) 4.919 28.596 ( -0.000 1.355 2.303) 2.672 28.783 ( -0.000 -1.218 5.946) 6.069 28.943 ( 0.000 -11.559 6.131) 13.084 30.030 ( 0.000 2.556 -7.974) 8.374 30.106 ( 0.000 -4.232 -10.054) 10.908 31.040 ( 0.000 1.505 -21.171) 21.225 33.468 ( -0.000 4.292 24.704) 25.074 ======================= Grid point 257 (83/90) ======================= q-point: (-0.31 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.047 ( -0.000 0.000 15.635) 15.635 3.047 ( -0.000 0.000 15.635) 15.635 4.114 ( 0.000 -0.000 -24.069) 24.069 4.114 ( 0.000 -0.000 -24.069) 24.069 4.721 ( 0.000 -0.000 -21.792) 21.792 5.361 ( -0.000 0.000 42.178) 42.178 5.582 ( 0.000 -0.000 -15.133) 15.133 5.582 ( 0.000 -0.000 -15.133) 15.133 6.803 ( -0.000 0.000 4.120) 4.120 6.941 ( -0.000 0.000 6.570) 6.570 6.941 ( -0.000 0.000 6.570) 6.570 7.259 ( -0.000 0.000 12.852) 12.852 8.617 ( -0.000 0.000 15.405) 15.405 8.682 ( 0.000 -0.000 -13.683) 13.683 9.043 ( -0.000 0.000 0.415) 0.415 9.043 ( -0.000 0.000 0.415) 0.415 9.705 ( -0.000 0.000 8.644) 8.644 9.705 ( -0.000 0.000 8.644) 8.644 9.759 ( 0.000 -0.000 -7.556) 7.556 11.038 ( -0.000 0.000 12.131) 12.131 14.376 ( 0.000 -0.000 -8.205) 8.205 14.851 ( 0.000 -0.000 -0.783) 0.783 14.969 ( -0.000 0.000 5.367) 5.367 14.969 ( -0.000 0.000 5.367) 5.367 16.390 ( 0.000 -0.000 -7.789) 7.789 16.390 ( 0.000 -0.000 -7.789) 7.789 18.848 ( -0.000 0.000 8.190) 8.190 19.450 ( -0.000 0.000 6.851) 6.851 28.641 ( -0.000 0.000 2.325) 2.325 28.670 ( -0.000 0.000 0.725) 0.725 28.912 ( -0.000 0.000 7.454) 7.454 28.912 ( -0.000 0.000 7.454) 7.454 29.867 ( 0.000 -0.000 -9.718) 9.718 29.867 ( 0.000 -0.000 -9.718) 9.718 30.684 ( 0.000 -0.000 -12.435) 12.435 33.970 ( -0.000 0.000 18.303) 18.303 ======================= Grid point 295 (84/90) ======================= q-point: ( 0.36 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.843 ( -0.000 11.314 0.000) 11.314 3.734 ( 0.000 -34.223 -0.000) 34.223 3.833 ( 0.000 -0.370 -0.000) 0.370 4.504 ( 0.000 -9.558 -0.000) 9.558 5.349 ( -0.000 21.981 0.000) 21.981 5.669 ( -0.000 8.302 0.000) 8.302 5.869 ( -0.000 16.343 0.000) 16.343 5.954 ( -0.000 9.916 0.000) 9.916 6.121 ( 0.000 -3.377 -0.000) 3.377 6.261 ( -0.000 3.385 0.000) 3.385 6.297 ( 0.000 -5.933 -0.000) 5.933 6.546 ( 0.000 -27.537 -0.000) 27.537 8.690 ( -0.000 0.267 0.000) 0.267 8.766 ( -0.000 9.778 0.000) 9.778 8.770 ( -0.000 2.484 0.000) 2.484 9.168 ( 0.000 -7.698 -0.000) 7.698 9.286 ( -0.000 2.858 0.000) 2.858 9.395 ( 0.000 -0.170 -0.000) 0.170 10.206 ( -0.000 4.886 0.000) 4.886 10.701 ( 0.000 -15.309 -0.000) 15.309 14.728 ( 0.000 -0.654 -0.000) 0.654 14.829 ( 0.000 -8.601 -0.000) 8.601 14.876 ( -0.000 9.105 0.000) 9.105 15.442 ( 0.000 -13.127 -0.000) 13.127 16.470 ( -0.000 11.722 0.000) 11.722 16.679 ( -0.000 2.180 0.000) 2.180 18.561 ( -0.000 4.123 0.000) 4.123 18.700 ( 0.000 -1.314 -0.000) 1.314 28.483 ( -0.000 1.924 0.000) 1.924 28.599 ( 0.000 -1.657 -0.000) 1.657 28.684 ( 0.000 -1.985 -0.000) 1.985 28.992 ( 0.000 -12.431 -0.000) 12.431 30.126 ( -0.000 5.006 0.000) 5.006 30.547 ( 0.000 -11.382 -0.000) 11.382 32.018 ( -0.000 11.232 0.000) 11.232 32.215 ( -0.000 1.311 0.000) 1.311 ======================= Grid point 296 (85/90) ======================= q-point: ( 0.36 -0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.590 ( -5.091 -47.269 -0.000) 47.542 2.590 ( 47.269 5.091 0.000) 47.542 4.220 ( -5.747 0.044 0.000) 5.747 4.220 ( -0.044 5.747 0.000) 5.747 5.811 ( -9.366 -6.940 -0.000) 11.657 5.811 ( 6.940 9.366 0.000) 11.657 5.895 ( -6.008 -0.680 -0.000) 6.047 5.895 ( 0.680 6.008 0.000) 6.046 6.162 ( -0.209 -3.693 0.000) 3.699 6.162 ( 3.693 0.209 0.000) 3.699 6.282 ( 0.448 -0.478 0.000) 0.655 6.282 ( 0.478 -0.448 0.000) 0.655 8.732 ( -5.525 2.616 0.000) 6.113 8.732 ( -2.616 5.525 0.000) 6.113 8.993 ( -3.964 -5.295 -0.000) 6.615 8.993 ( 5.295 3.964 0.000) 6.615 9.362 ( -2.197 -0.682 -0.000) 2.301 9.362 ( 0.682 2.197 0.000) 2.301 10.394 ( -0.513 -7.028 -0.000) 7.047 10.394 ( 7.028 0.513 0.000) 7.047 14.722 ( 0.255 -1.465 -0.000) 1.487 14.722 ( 1.465 -0.255 0.000) 1.487 15.145 ( -3.858 -9.435 -0.000) 10.194 15.145 ( 9.435 3.858 0.000) 10.194 16.648 ( -6.217 1.558 0.000) 6.409 16.648 ( -1.558 6.217 0.000) 6.409 18.643 ( -1.655 0.832 0.000) 1.852 18.643 ( -0.832 1.655 0.000) 1.852 28.539 ( -1.799 -0.293 -0.000) 1.823 28.539 ( 0.293 1.799 0.000) 1.823 28.757 ( 0.358 -7.255 -0.000) 7.264 28.757 ( 7.255 -0.358 0.000) 7.264 30.311 ( -1.711 -8.561 -0.000) 8.731 30.311 ( 8.561 1.711 0.000) 8.731 32.182 ( -4.309 3.981 0.000) 5.866 32.182 ( -3.981 4.309 0.000) 5.866 ======================= Grid point 303 (86/90) ======================= q-point: ( 0.49 -0.37 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.185 ( -0.000 5.640 14.480) 15.539 2.756 ( 0.000 -43.530 10.371) 44.749 4.066 ( -0.000 2.640 9.342) 9.708 5.048 ( -0.000 5.236 39.649) 39.993 5.323 ( 0.000 1.627 -26.587) 26.637 5.509 ( 0.000 -11.893 -15.417) 19.471 5.605 ( 0.000 4.329 -18.317) 18.821 5.965 ( -0.000 8.952 -7.362) 11.590 6.130 ( 0.000 -3.940 -7.816) 8.753 6.401 ( -0.000 0.671 13.185) 13.202 6.428 ( -0.000 5.038 15.823) 16.605 6.542 ( -0.000 -3.498 14.606) 15.019 8.776 ( -0.000 6.087 0.329) 6.096 8.877 ( -0.000 2.482 4.394) 5.046 8.911 ( -0.000 1.744 -0.519) 1.819 9.046 ( 0.000 -5.796 1.198) 5.918 9.375 ( -0.000 3.502 2.453) 4.275 9.421 ( -0.000 -0.232 3.133) 3.142 10.152 ( 0.000 -2.498 -8.457) 8.818 10.579 ( -0.000 -4.278 9.838) 10.728 14.741 ( 0.000 -1.058 0.434) 1.144 14.755 ( -0.000 -0.375 3.509) 3.529 14.903 ( 0.000 3.098 -9.387) 9.885 15.132 ( 0.000 -8.825 -5.200) 10.243 16.620 ( -0.000 5.992 -3.946) 7.175 16.670 ( 0.000 1.275 -4.364) 4.546 18.582 ( -0.000 0.454 1.350) 1.424 18.911 ( -0.000 1.448 14.619) 14.691 28.541 ( -0.000 3.533 0.129) 3.535 28.561 ( -0.000 0.278 -0.255) 0.377 28.686 ( -0.000 -1.138 3.238) 3.432 28.825 ( 0.000 -10.097 4.935) 11.238 30.164 ( -0.000 2.915 -4.581) 5.430 30.274 ( 0.000 -7.161 -5.692) 9.148 31.573 ( 0.000 3.791 -29.364) 29.607 32.890 ( -0.000 3.725 30.406) 30.633 ======================= Grid point 310 (87/90) ======================= q-point: (-0.38 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.627 ( -0.000 0.000 21.218) 21.218 2.627 ( -0.000 0.000 21.218) 21.218 4.546 ( -0.000 0.000 33.463) 33.463 4.715 ( 0.000 -0.000 -30.717) 30.717 4.715 ( 0.000 -0.000 -30.717) 30.717 5.183 ( 0.000 -0.000 -22.394) 22.394 5.878 ( 0.000 -0.000 -12.607) 12.607 5.878 ( 0.000 -0.000 -12.607) 12.607 6.339 ( -0.000 0.000 58.805) 58.805 6.663 ( -0.000 0.000 9.378) 9.378 6.765 ( -0.000 0.000 10.643) 10.643 6.765 ( -0.000 0.000 10.643) 10.643 8.734 ( 0.000 -0.000 -11.841) 11.841 8.884 ( 0.000 -0.000 -5.779) 5.779 8.999 ( -0.000 0.000 3.763) 3.763 8.999 ( -0.000 0.000 3.763) 3.763 9.529 ( -0.000 0.000 7.412) 7.412 9.529 ( -0.000 0.000 7.412) 7.412 9.926 ( 0.000 -0.000 -8.493) 8.493 10.786 ( -0.000 0.000 12.004) 12.004 14.610 ( 0.000 -0.000 -13.794) 13.794 14.849 ( -0.000 0.000 5.646) 5.646 14.849 ( -0.000 0.000 5.646) 5.646 14.927 ( 0.000 -0.000 -5.865) 5.865 16.556 ( 0.000 -0.000 -7.525) 7.525 16.556 ( 0.000 -0.000 -7.525) 7.525 18.681 ( -0.000 0.000 7.206) 7.206 19.235 ( -0.000 0.000 13.340) 13.340 28.589 ( -0.000 0.000 2.148) 2.148 28.653 ( -0.000 0.000 1.099) 1.099 28.770 ( -0.000 0.000 5.915) 5.915 28.770 ( -0.000 0.000 5.915) 5.915 30.058 ( 0.000 -0.000 -8.205) 8.205 30.058 ( 0.000 -0.000 -8.205) 8.205 31.056 ( 0.000 -0.000 -22.885) 22.885 33.516 ( -0.000 0.000 25.238) 25.238 ======================= Grid point 357 (88/90) ======================= q-point: ( 0.43 -0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.025 ( -0.000 6.069 0.000) 6.069 2.644 ( 0.000 -46.712 -0.000) 46.712 4.159 ( -0.000 11.730 0.000) 11.730 4.342 ( 0.000 -5.574 -0.000) 5.574 5.668 ( -0.000 6.932 0.000) 6.932 5.873 ( -0.000 12.842 0.000) 12.842 5.895 ( 0.000 -12.966 -0.000) 12.966 6.073 ( 0.000 -1.236 -0.000) 1.236 6.101 ( -0.000 4.322 0.000) 4.322 6.190 ( 0.000 -4.083 -0.000) 4.083 6.229 ( 0.000 -0.606 -0.000) 0.606 6.291 ( 0.000 -1.089 -0.000) 1.089 8.761 ( -0.000 5.570 0.000) 5.570 8.826 ( -0.000 2.554 0.000) 2.554 8.909 ( -0.000 3.999 0.000) 3.999 9.035 ( 0.000 -5.584 -0.000) 5.584 9.351 ( -0.000 3.067 0.000) 3.067 9.390 ( 0.000 -0.228 -0.000) 0.228 10.288 ( -0.000 2.807 0.000) 2.807 10.428 ( 0.000 -10.085 -0.000) 10.085 14.717 ( 0.000 -0.377 -0.000) 0.377 14.722 ( 0.000 -1.999 -0.000) 1.999 15.024 ( -0.000 4.989 0.000) 4.989 15.194 ( 0.000 -10.008 -0.000) 10.008 16.662 ( -0.000 6.454 0.000) 6.454 16.716 ( -0.000 1.297 0.000) 1.297 18.636 ( -0.000 2.854 0.000) 2.854 18.677 ( 0.000 -0.838 -0.000) 0.838 28.530 ( -0.000 2.648 0.000) 2.648 28.582 ( 0.000 -0.115 -0.000) 0.115 28.652 ( 0.000 -1.095 -0.000) 1.095 28.763 ( 0.000 -9.104 -0.000) 9.104 30.212 ( -0.000 3.050 0.000) 3.050 30.334 ( 0.000 -8.098 -0.000) 8.098 32.203 ( -0.000 6.270 0.000) 6.270 32.251 ( -0.000 1.616 0.000) 1.616 ======================= Grid point 364 (89/90) ======================= q-point: ( 0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.244 ( -0.000 0.000 14.117) 14.117 2.244 ( -0.000 0.000 14.117) 14.117 4.086 ( -0.000 0.000 8.063) 8.063 5.140 ( -0.000 0.000 52.566) 52.566 5.335 ( 0.000 -0.000 -27.649) 27.649 5.335 ( 0.000 -0.000 -27.649) 27.649 5.642 ( 0.000 -0.000 -21.435) 21.435 6.085 ( 0.000 -0.000 -6.892) 6.892 6.085 ( 0.000 -0.000 -6.892) 6.892 6.413 ( -0.000 0.000 14.575) 14.575 6.489 ( -0.000 0.000 15.640) 15.640 6.489 ( -0.000 0.000 15.640) 15.640 8.903 ( 0.000 -0.000 -4.342) 4.342 8.906 ( -0.000 0.000 4.273) 4.273 8.906 ( -0.000 0.000 4.273) 4.273 8.946 ( 0.000 -0.000 -0.935) 0.935 9.419 ( -0.000 0.000 3.160) 3.160 9.419 ( -0.000 0.000 3.160) 3.160 10.113 ( 0.000 -0.000 -9.390) 9.390 10.543 ( -0.000 0.000 11.280) 11.280 14.751 ( -0.000 0.000 3.511) 3.511 14.751 ( -0.000 0.000 3.511) 3.511 14.901 ( 0.000 -0.000 -12.612) 12.612 15.052 ( 0.000 -0.000 -4.859) 4.859 16.683 ( 0.000 -0.000 -4.391) 4.391 16.683 ( 0.000 -0.000 -4.391) 4.391 18.586 ( -0.000 0.000 0.962) 0.962 18.929 ( -0.000 0.000 14.933) 14.933 28.565 ( -0.000 0.000 0.063) 0.063 28.622 ( -0.000 0.000 1.820) 1.820 28.674 ( -0.000 0.000 3.199) 3.199 28.674 ( -0.000 0.000 3.199) 3.199 30.195 ( 0.000 -0.000 -4.717) 4.717 30.195 ( 0.000 -0.000 -4.717) 4.717 31.613 ( 0.000 -0.000 -29.878) 29.878 32.931 ( -0.000 0.000 30.520) 30.520 ======================= Grid point 423 (90/90) ======================= q-point: (-0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.089 ( -0.000 0.000 0.000) 0.000 2.089 ( -0.000 0.000 0.000) 0.000 4.283 ( -0.000 0.000 0.000) 0.000 4.283 ( -0.000 0.000 0.000) 0.000 5.724 ( -0.000 0.000 0.000) 0.000 5.724 ( -0.000 0.000 0.000) 0.000 6.063 ( -0.000 0.000 0.000) 0.000 6.063 ( -0.000 0.000 0.000) 0.000 6.144 ( -0.000 0.000 0.000) 0.000 6.144 ( -0.000 0.000 0.000) 0.000 6.242 ( -0.000 0.000 0.000) 0.000 6.242 ( -0.000 0.000 0.000) 0.000 8.857 ( -0.000 0.000 0.000) 0.000 8.857 ( -0.000 0.000 0.000) 0.000 8.947 ( 0.000 -0.000 0.000) 0.000 8.947 ( 0.000 -0.000 0.000) 0.000 9.388 ( -0.000 0.000 0.000) 0.000 9.388 ( -0.000 0.000 0.000) 0.000 10.318 ( -0.000 0.000 0.000) 0.000 10.318 ( -0.000 0.000 0.000) 0.000 14.713 ( -0.000 0.000 0.000) 0.000 14.713 ( -0.000 0.000 0.000) 0.000 15.077 ( -0.000 0.000 0.000) 0.000 15.077 ( -0.000 0.000 0.000) 0.000 16.730 ( -0.000 0.000 0.000) 0.000 16.730 ( -0.000 0.000 0.000) 0.000 18.668 ( -0.000 0.000 0.000) 0.000 18.668 ( -0.000 0.000 0.000) 0.000 28.583 ( -0.000 0.000 0.000) 0.000 28.583 ( -0.000 0.000 0.000) 0.000 28.640 ( 0.000 -0.000 -0.000) 0.000 28.640 ( -0.000 0.000 0.000) 0.000 30.245 ( -0.000 0.000 0.000) 0.000 30.245 ( -0.000 0.000 0.000) 0.000 32.269 ( -0.000 0.000 0.000) 0.000 32.269 ( -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 3/28224 10.0 16199.563 16199.563 22549.285 0.000 -0.000 0.000 3/28224 20.0 3884.381 3884.381 5123.619 0.000 -0.000 0.000 3/28224 30.0 1129.830 1129.830 1407.999 0.000 -0.000 -0.000 3/28224 40.0 510.858 510.858 634.558 0.000 -0.000 -0.000 3/28224 50.0 292.927 292.927 368.437 0.000 -0.000 -0.000 3/28224 60.0 192.336 192.336 247.113 0.000 -0.000 -0.000 3/28224 70.0 138.255 138.255 181.962 0.000 -0.000 -0.000 3/28224 80.0 105.960 105.960 142.590 0.000 -0.000 -0.000 3/28224 90.0 85.085 85.085 116.609 0.000 -0.000 -0.000 3/28224 100.0 70.739 70.739 98.318 0.000 -0.000 -0.000 3/28224 110.0 60.389 60.389 84.812 0.000 -0.000 -0.000 3/28224 120.0 52.628 52.628 74.473 0.000 -0.000 -0.000 3/28224 130.0 46.622 46.622 66.333 0.000 -0.000 -0.000 3/28224 140.0 41.851 41.851 59.778 0.000 -0.000 -0.000 3/28224 150.0 37.979 37.979 54.402 0.000 -0.000 -0.000 3/28224 160.0 34.779 34.779 49.923 0.000 -0.000 -0.000 3/28224 170.0 32.092 32.092 46.143 0.000 -0.000 -0.000 3/28224 180.0 29.807 29.807 42.916 0.000 -0.000 -0.000 3/28224 190.0 27.840 27.840 40.134 0.000 -0.000 -0.000 3/28224 200.0 26.131 26.131 37.715 0.000 -0.000 -0.000 3/28224 210.0 24.631 24.631 35.595 0.000 -0.000 -0.000 3/28224 220.0 23.306 23.306 33.723 0.000 -0.000 -0.000 3/28224 230.0 22.127 22.127 32.061 0.000 -0.000 -0.000 3/28224 240.0 21.071 21.071 30.576 0.000 -0.000 -0.000 3/28224 250.0 20.119 20.119 29.242 0.000 -0.000 -0.000 3/28224 260.0 19.258 19.258 28.037 0.000 -0.000 -0.000 3/28224 270.0 18.474 18.474 26.944 0.000 -0.000 -0.000 3/28224 280.0 17.757 17.757 25.948 0.000 -0.000 -0.000 3/28224 290.0 17.099 17.099 25.036 0.000 -0.000 -0.000 3/28224 300.0 16.494 16.494 24.199 0.000 -0.000 -0.000 3/28224 310.0 15.934 15.934 23.426 0.000 -0.000 -0.000 3/28224 320.0 15.415 15.415 22.711 0.000 -0.000 -0.000 3/28224 330.0 14.932 14.932 22.046 0.000 -0.000 -0.000 3/28224 340.0 14.481 14.481 21.427 0.000 -0.000 -0.000 3/28224 350.0 14.060 14.060 20.849 0.000 -0.000 -0.000 3/28224 360.0 13.664 13.664 20.307 0.000 -0.000 -0.000 3/28224 370.0 13.293 13.293 19.797 0.000 -0.000 -0.000 3/28224 380.0 12.943 12.943 19.317 0.000 -0.000 -0.000 3/28224 390.0 12.612 12.612 18.864 0.000 -0.000 -0.000 3/28224 400.0 12.300 12.300 18.435 0.000 -0.000 -0.000 3/28224 410.0 12.004 12.004 18.028 0.000 -0.000 -0.000 3/28224 420.0 11.723 11.723 17.641 0.000 -0.000 -0.000 3/28224 430.0 11.456 11.456 17.273 0.000 -0.000 -0.000 3/28224 440.0 11.201 11.201 16.922 0.000 -0.000 -0.000 3/28224 450.0 10.959 10.959 16.587 0.000 -0.000 -0.000 3/28224 460.0 10.727 10.727 16.266 0.000 -0.000 -0.000 3/28224 470.0 10.506 10.506 15.959 0.000 -0.000 -0.000 3/28224 480.0 10.294 10.294 15.665 0.000 -0.000 -0.000 3/28224 490.0 10.091 10.091 15.382 0.000 -0.000 -0.000 3/28224 500.0 9.896 9.896 15.110 0.000 -0.000 -0.000 3/28224 510.0 9.709 9.709 14.848 0.000 -0.000 -0.000 3/28224 520.0 9.530 9.530 14.596 0.000 -0.000 -0.000 3/28224 530.0 9.357 9.357 14.353 0.000 -0.000 -0.000 3/28224 540.0 9.190 9.190 14.118 0.000 -0.000 -0.000 3/28224 550.0 9.030 9.030 13.892 0.000 -0.000 -0.000 3/28224 560.0 8.875 8.875 13.672 0.000 -0.000 -0.000 3/28224 570.0 8.726 8.726 13.460 0.000 -0.000 -0.000 3/28224 580.0 8.581 8.581 13.255 0.000 -0.000 -0.000 3/28224 590.0 8.442 8.442 13.056 0.000 -0.000 -0.000 3/28224 600.0 8.307 8.307 12.863 0.000 -0.000 -0.000 3/28224 610.0 8.177 8.177 12.676 0.000 -0.000 -0.000 3/28224 620.0 8.050 8.050 12.495 0.000 -0.000 -0.000 3/28224 630.0 7.928 7.928 12.318 0.000 -0.000 -0.000 3/28224 640.0 7.809 7.809 12.147 0.000 -0.000 -0.000 3/28224 650.0 7.694 7.694 11.981 0.000 -0.000 -0.000 3/28224 660.0 7.582 7.582 11.819 0.000 -0.000 -0.000 3/28224 670.0 7.474 7.474 11.661 0.000 -0.000 -0.000 3/28224 680.0 7.368 7.368 11.508 0.000 -0.000 -0.000 3/28224 690.0 7.266 7.266 11.358 0.000 -0.000 -0.000 3/28224 700.0 7.167 7.167 11.213 0.000 -0.000 -0.000 3/28224 710.0 7.070 7.070 11.071 0.000 -0.000 -0.000 3/28224 720.0 6.975 6.975 10.932 0.000 -0.000 -0.000 3/28224 730.0 6.884 6.884 10.797 0.000 -0.000 -0.000 3/28224 740.0 6.794 6.794 10.666 0.000 -0.000 -0.000 3/28224 750.0 6.707 6.707 10.537 0.000 -0.000 -0.000 3/28224 760.0 6.623 6.623 10.412 0.000 -0.000 -0.000 3/28224 770.0 6.540 6.540 10.289 0.000 -0.000 -0.000 3/28224 780.0 6.459 6.459 10.170 0.000 -0.000 -0.000 3/28224 790.0 6.381 6.381 10.053 0.000 -0.000 -0.000 3/28224 800.0 6.304 6.304 9.939 0.000 -0.000 -0.000 3/28224 810.0 6.229 6.229 9.827 0.000 -0.000 -0.000 3/28224 820.0 6.156 6.156 9.717 0.000 -0.000 -0.000 3/28224 830.0 6.084 6.084 9.611 0.000 -0.000 -0.000 3/28224 840.0 6.014 6.014 9.506 0.000 -0.000 -0.000 3/28224 850.0 5.946 5.946 9.404 0.000 -0.000 -0.000 3/28224 860.0 5.879 5.879 9.303 0.000 -0.000 -0.000 3/28224 870.0 5.814 5.814 9.205 0.000 -0.000 -0.000 3/28224 880.0 5.750 5.750 9.109 0.000 -0.000 -0.000 3/28224 890.0 5.688 5.688 9.015 0.000 -0.000 -0.000 3/28224 900.0 5.627 5.627 8.923 0.000 -0.000 -0.000 3/28224 910.0 5.567 5.567 8.832 0.000 -0.000 -0.000 3/28224 920.0 5.509 5.509 8.744 0.000 -0.000 -0.000 3/28224 930.0 5.451 5.451 8.657 0.000 -0.000 -0.000 3/28224 940.0 5.395 5.395 8.571 0.000 -0.000 -0.000 3/28224 950.0 5.340 5.340 8.488 0.000 -0.000 -0.000 3/28224 960.0 5.286 5.286 8.406 0.000 -0.000 -0.000 3/28224 970.0 5.233 5.233 8.325 0.000 -0.000 -0.000 3/28224 980.0 5.182 5.182 8.246 0.000 -0.000 -0.000 3/28224 990.0 5.131 5.131 8.169 0.000 -0.000 -0.000 3/28224 1000.0 5.081 5.081 8.093 0.000 -0.000 -0.000 3/28224 Thermal conductivity related properties were written into "kappa-m17112.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:43:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|