----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 20:07:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 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 -3.452746640000000 3.452746640000000 3.012618090000000 b 3.452746640000000 -3.452746640000000 3.012618090000000 c 3.452746640000000 3.452746640000000 -3.012618090000000 Atomic positions (fractional): *1 O 0.23491734817319 0.91025605971028 0.32466128846291 15.999 2 O 0.66025605971028 0.48491734817319 0.82466128846291 15.999 3 O 0.66025605971028 0.83559477124737 0.17533871153709 15.999 4 O 0.58559477124737 0.91025605971028 0.67533871153709 15.999 5 O 0.08974394028972 0.76508265182681 0.67533871153709 15.999 6 O 0.51508265182681 0.33974394028972 0.17533871153709 15.999 7 O 0.16440522875263 0.33974394028972 0.82466128846291 15.999 8 O 0.08974394028972 0.41440522875263 0.32466128846291 15.999 *9 P 0.50000000000000 0.50000000000000 0.00000000000000 30.974 10 P 0.25000000000000 0.75000000000000 0.50000000000000 30.974 *11 Tb 0.75000000000000 0.25000000000000 0.50000000000000 158.925 12 Tb 0.00000000000000 0.00000000000000 0.00000000000000 158.925 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.905493280000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.905493280000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.025236180000000 Atomic positions (fractional): *1 O 0.00000000000000 0.32466128846291 0.91025605971028 15.999 > 1 2 O 0.32466128846291 0.50000000000000 0.16025605971028 15.999 > 2 3 O 0.17533871153709 0.00000000000000 0.66025605971028 15.999 > 3 4 O 0.00000000000000 0.67533871153709 0.91025605971028 15.999 > 4 5 O 0.17533871153709 0.50000000000000 0.58974394028972 15.999 > 5 6 O 0.00000000000000 0.17533871153709 0.33974394028972 15.999 > 6 7 O 0.50000000000000 0.32466128846291 0.83974394028972 15.999 > 7 8 O 0.82466128846291 0.50000000000000 0.58974394028972 15.999 > 8 9 O 0.50000000000000 0.82466128846291 0.41025605971028 15.999 > 1 10 O 0.82466128846291 0.00000000000000 0.66025605971028 15.999 > 2 11 O 0.67533871153709 0.50000000000000 0.16025605971028 15.999 > 3 12 O 0.50000000000000 0.17533871153709 0.41025605971028 15.999 > 4 13 O 0.67533871153709 0.00000000000000 0.08974394028972 15.999 > 5 14 O 0.50000000000000 0.67533871153709 0.83974394028972 15.999 > 6 15 O 0.00000000000000 0.82466128846291 0.33974394028972 15.999 > 7 16 O 0.32466128846291 0.00000000000000 0.08974394028972 15.999 > 8 *17 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 > 9 18 P 0.00000000000000 0.50000000000000 0.75000000000000 30.974 > 10 19 P 0.50000000000000 0.50000000000000 0.00000000000000 30.974 > 9 20 P 0.50000000000000 0.00000000000000 0.25000000000000 30.974 > 10 *21 Tb 0.50000000000000 0.00000000000000 0.75000000000000 158.925 > 11 22 Tb 0.00000000000000 0.00000000000000 0.00000000000000 158.925 > 12 23 Tb 0.00000000000000 0.50000000000000 0.25000000000000 158.925 > 11 24 Tb 0.50000000000000 0.50000000000000 0.50000000000000 158.925 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 6.905493280000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.905493280000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.050472360000001 Atomic positions (fractional): *1 O 0.00000000000000 0.32466128846291 0.45512802985514 15.999 > 1 2 O 0.00000000000000 0.32466128846291 0.95512802985514 15.999 > 1 3 O 0.32466128846291 0.50000000000000 0.08012802985514 15.999 > 2 4 O 0.32466128846291 0.50000000000000 0.58012802985514 15.999 > 2 5 O 0.17533871153709 0.00000000000000 0.33012802985514 15.999 > 3 6 O 0.17533871153709 0.00000000000000 0.83012802985514 15.999 > 3 7 O 0.00000000000000 0.67533871153709 0.45512802985514 15.999 > 4 8 O 0.00000000000000 0.67533871153709 0.95512802985514 15.999 > 4 9 O 0.17533871153709 0.50000000000000 0.29487197014486 15.999 > 5 10 O 0.17533871153709 0.50000000000000 0.79487197014486 15.999 > 5 11 O 0.00000000000000 0.17533871153709 0.16987197014486 15.999 > 6 12 O 0.00000000000000 0.17533871153709 0.66987197014486 15.999 > 6 13 O 0.50000000000000 0.32466128846291 0.41987197014486 15.999 > 7 14 O 0.50000000000000 0.32466128846291 0.91987197014486 15.999 > 7 15 O 0.82466128846291 0.50000000000000 0.29487197014486 15.999 > 8 16 O 0.82466128846291 0.50000000000000 0.79487197014486 15.999 > 8 17 O 0.50000000000000 0.82466128846291 0.20512802985514 15.999 > 1 18 O 0.50000000000000 0.82466128846291 0.70512802985514 15.999 > 1 19 O 0.82466128846291 0.00000000000000 0.33012802985514 15.999 > 2 20 O 0.82466128846291 0.00000000000000 0.83012802985514 15.999 > 2 21 O 0.67533871153709 0.50000000000000 0.08012802985514 15.999 > 3 22 O 0.67533871153709 0.50000000000000 0.58012802985514 15.999 > 3 23 O 0.50000000000000 0.17533871153709 0.20512802985514 15.999 > 4 24 O 0.50000000000000 0.17533871153709 0.70512802985514 15.999 > 4 25 O 0.67533871153709 0.00000000000000 0.04487197014486 15.999 > 5 26 O 0.67533871153709 0.00000000000000 0.54487197014486 15.999 > 5 27 O 0.50000000000000 0.67533871153709 0.41987197014486 15.999 > 6 28 O 0.50000000000000 0.67533871153709 0.91987197014486 15.999 > 6 29 O 0.00000000000000 0.82466128846291 0.16987197014486 15.999 > 7 30 O 0.00000000000000 0.82466128846291 0.66987197014486 15.999 > 7 31 O 0.32466128846291 0.00000000000000 0.04487197014486 15.999 > 8 32 O 0.32466128846291 0.00000000000000 0.54487197014486 15.999 > 8 *33 P 0.00000000000000 0.00000000000000 0.25000000000000 30.974 > 9 34 P 0.00000000000000 0.00000000000000 0.75000000000000 30.974 > 9 35 P 0.00000000000000 0.50000000000000 0.37500000000000 30.974 > 10 36 P 0.00000000000000 0.50000000000000 0.87500000000000 30.974 > 10 37 P 0.50000000000000 0.50000000000000 0.00000000000000 30.974 > 9 38 P 0.50000000000000 0.50000000000000 0.50000000000000 30.974 > 9 39 P 0.50000000000000 0.00000000000000 0.12500000000000 30.974 > 10 40 P 0.50000000000000 0.00000000000000 0.62500000000000 30.974 > 10 *41 Tb 0.50000000000000 0.00000000000000 0.37500000000000 158.925 > 11 42 Tb 0.50000000000000 0.00000000000000 0.87500000000000 158.925 > 11 43 Tb 0.00000000000000 0.00000000000000 0.00000000000000 158.925 > 12 44 Tb 0.00000000000000 0.00000000000000 0.50000000000000 158.925 > 12 45 Tb 0.00000000000000 0.50000000000000 0.12500000000000 158.925 > 11 46 Tb 0.00000000000000 0.50000000000000 0.62500000000000 158.925 > 11 47 Tb 0.50000000000000 0.50000000000000 0.25000000000000 158.925 > 12 48 Tb 0.50000000000000 0.50000000000000 0.75000000000000 158.925 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2263612 0.0000000 0.0000000 0.0000000 3.2263612 0.0000000 0.0000000 0.0000000 3.6312200 -------------------------- Born effective charges -------------------------- 1 O -1.0175390 0.0000000 0.0000000 0.0000000 -2.5932553 0.5343061 0.0000000 0.4875762 -2.1609374 2 O -2.5932553 0.0000000 0.5343061 0.0000000 -1.0175390 0.0000000 0.4875762 0.0000000 -2.1609374 3 O -2.5932553 0.0000000 -0.5343061 0.0000000 -1.0175390 0.0000000 -0.4875762 0.0000000 -2.1609374 4 O -1.0175390 0.0000000 0.0000000 0.0000000 -2.5932553 -0.5343061 0.0000000 -0.4875762 -2.1609374 5 O -2.5932553 0.0000000 0.5343061 0.0000000 -1.0175390 0.0000000 0.4875762 0.0000000 -2.1609374 6 O -1.0175390 0.0000000 0.0000000 0.0000000 -2.5932553 0.5343061 0.0000000 0.4875762 -2.1609374 7 O -1.0175390 0.0000000 0.0000000 0.0000000 -2.5932553 -0.5343061 0.0000000 -0.4875762 -2.1609374 8 O -2.5932553 0.0000000 -0.5343061 0.0000000 -1.0175390 0.0000000 -0.4875762 0.0000000 -2.1609374 9 P 3.3482329 0.0000000 0.0000000 0.0000000 3.3482329 0.0000000 0.0000000 0.0000000 4.4344791 10 P 3.3482329 0.0000000 0.0000000 0.0000000 3.3482329 0.0000000 0.0000000 0.0000000 4.4344791 11 Tb 3.8733557 0.0000000 0.0000000 0.0000000 3.8733557 0.0000000 0.0000000 0.0000000 4.2092705 12 Tb 3.8733557 0.0000000 0.0000000 0.0000000 3.8733557 0.0000000 0.0000000 0.0000000 4.2092705 ---------------------------------------------------------------------------- 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: 0.059 Solver_block: 160 / 160 - Time: 0.031 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.092 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 144/144 Permutation basis: 3276/3276 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 217 Number of blocks in projector: 225 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 5 --- Eigsh_solver_block: 1 / 5 --- Block_size: 90 Use standard eigh solver. --- Eigsh_solver_block: 2 / 5 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 3 / 5 --- Block_size: 51 Use standard eigh solver. --- Eigsh_solver_block: 4 / 5 --- Block_size: 6 Use standard eigh solver. --- Eigsh_solver_block: 5 / 5 --- Block_size: 6 Use standard eigh solver. Tree of FC basis block matrices: - (217, 208), data: False |-- (6, 6), data: True |-- (6, 6), data: True |-- (51, 48), data: True |-- (64, 62), data: True |-- (90, 86), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 20:07:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:07:07]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 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 -3.452746640000000 3.452746640000000 3.012618090000000 b 3.452746640000000 -3.452746640000000 3.012618090000000 c 3.452746640000000 3.452746640000000 -3.012618090000000 Atomic positions (fractional): 1 O 0.23491734817319 0.91025605971028 0.32466128846291 15.999 2 O 0.66025605971028 0.48491734817319 0.82466128846291 15.999 3 O 0.66025605971028 0.83559477124737 0.17533871153709 15.999 4 O 0.58559477124737 0.91025605971028 0.67533871153709 15.999 5 O 0.08974394028972 0.76508265182681 0.67533871153709 15.999 6 O 0.51508265182681 0.33974394028972 0.17533871153709 15.999 7 O 0.16440522875263 0.33974394028972 0.82466128846291 15.999 8 O 0.08974394028972 0.41440522875263 0.32466128846291 15.999 9 P 0.50000000000000 0.50000000000000 0.00000000000000 30.974 10 P 0.25000000000000 0.75000000000000 0.50000000000000 30.974 11 Tb 0.75000000000000 0.25000000000000 0.50000000000000 158.925 12 Tb 0.00000000000000 0.00000000000000 0.00000000000000 158.925 -------------------------------- supercell --------------------------------- Lattice vectors: a 6.905493280000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.905493280000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.050472360000001 Atomic positions (fractional): 1 O 0.00000000000000 0.32466128846291 0.45512802985514 15.999 > 1 2 O 0.00000000000000 0.32466128846291 0.95512802985514 15.999 > 1 3 O 0.32466128846291 0.50000000000000 0.08012802985514 15.999 > 3 4 O 0.32466128846291 0.50000000000000 0.58012802985514 15.999 > 3 5 O 0.17533871153709 0.00000000000000 0.33012802985514 15.999 > 5 6 O 0.17533871153709 0.00000000000000 0.83012802985514 15.999 > 5 7 O 0.00000000000000 0.67533871153709 0.45512802985514 15.999 > 7 8 O 0.00000000000000 0.67533871153709 0.95512802985514 15.999 > 7 9 O 0.17533871153709 0.50000000000000 0.29487197014486 15.999 > 9 10 O 0.17533871153709 0.50000000000000 0.79487197014486 15.999 > 9 11 O 0.00000000000000 0.17533871153709 0.16987197014486 15.999 > 11 12 O 0.00000000000000 0.17533871153709 0.66987197014486 15.999 > 11 13 O 0.50000000000000 0.32466128846291 0.41987197014486 15.999 > 13 14 O 0.50000000000000 0.32466128846291 0.91987197014486 15.999 > 13 15 O 0.82466128846291 0.50000000000000 0.29487197014486 15.999 > 15 16 O 0.82466128846291 0.50000000000000 0.79487197014486 15.999 > 15 17 O 0.50000000000000 0.82466128846291 0.20512802985514 15.999 > 1 18 O 0.50000000000000 0.82466128846291 0.70512802985514 15.999 > 1 19 O 0.82466128846291 0.00000000000000 0.33012802985514 15.999 > 3 20 O 0.82466128846291 0.00000000000000 0.83012802985514 15.999 > 3 21 O 0.67533871153709 0.50000000000000 0.08012802985514 15.999 > 5 22 O 0.67533871153709 0.50000000000000 0.58012802985514 15.999 > 5 23 O 0.50000000000000 0.17533871153709 0.20512802985514 15.999 > 7 24 O 0.50000000000000 0.17533871153709 0.70512802985514 15.999 > 7 25 O 0.67533871153709 0.00000000000000 0.04487197014486 15.999 > 9 26 O 0.67533871153709 0.00000000000000 0.54487197014486 15.999 > 9 27 O 0.50000000000000 0.67533871153709 0.41987197014486 15.999 > 11 28 O 0.50000000000000 0.67533871153709 0.91987197014486 15.999 > 11 29 O 0.00000000000000 0.82466128846291 0.16987197014486 15.999 > 13 30 O 0.00000000000000 0.82466128846291 0.66987197014486 15.999 > 13 31 O 0.32466128846291 0.00000000000000 0.04487197014486 15.999 > 15 32 O 0.32466128846291 0.00000000000000 0.54487197014486 15.999 > 15 33 P 0.00000000000000 0.00000000000000 0.25000000000000 30.974 > 33 34 P 0.00000000000000 0.00000000000000 0.75000000000000 30.974 > 33 35 P 0.00000000000000 0.50000000000000 0.37500000000000 30.974 > 35 36 P 0.00000000000000 0.50000000000000 0.87500000000000 30.974 > 35 37 P 0.50000000000000 0.50000000000000 0.00000000000000 30.974 > 33 38 P 0.50000000000000 0.50000000000000 0.50000000000000 30.974 > 33 39 P 0.50000000000000 0.00000000000000 0.12500000000000 30.974 > 35 40 P 0.50000000000000 0.00000000000000 0.62500000000000 30.974 > 35 41 Tb 0.50000000000000 0.00000000000000 0.37500000000000 158.925 > 41 42 Tb 0.50000000000000 0.00000000000000 0.87500000000000 158.925 > 41 43 Tb 0.00000000000000 0.00000000000000 0.00000000000000 158.925 > 43 44 Tb 0.00000000000000 0.00000000000000 0.50000000000000 158.925 > 43 45 Tb 0.00000000000000 0.50000000000000 0.12500000000000 158.925 > 41 46 Tb 0.00000000000000 0.50000000000000 0.62500000000000 158.925 > 41 47 Tb 0.50000000000000 0.50000000000000 0.25000000000000 158.925 > 43 48 Tb 0.50000000000000 0.50000000000000 0.75000000000000 158.925 > 43 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2263612 0.0000000 0.0000000 0.0000000 3.2263612 0.0000000 0.0000000 0.0000000 3.6312200 -------------------------- Born effective charges -------------------------- 1 O -1.0175390 0.0000000 0.0000000 0.0000000 -2.5932553 0.5343061 0.0000000 0.4875762 -2.1609374 2 O -2.5932553 0.0000000 0.5343061 0.0000000 -1.0175390 0.0000000 0.4875762 0.0000000 -2.1609374 3 O -2.5932553 0.0000000 -0.5343061 0.0000000 -1.0175390 0.0000000 -0.4875762 0.0000000 -2.1609374 4 O -1.0175390 0.0000000 0.0000000 0.0000000 -2.5932553 -0.5343061 0.0000000 -0.4875762 -2.1609374 5 O -2.5932553 0.0000000 0.5343061 0.0000000 -1.0175390 0.0000000 0.4875762 0.0000000 -2.1609374 6 O -1.0175390 0.0000000 0.0000000 0.0000000 -2.5932553 0.5343061 0.0000000 0.4875762 -2.1609374 7 O -1.0175390 0.0000000 0.0000000 0.0000000 -2.5932553 -0.5343061 0.0000000 -0.4875762 -2.1609374 8 O -2.5932553 0.0000000 -0.5343061 0.0000000 -1.0175390 0.0000000 -0.4875762 0.0000000 -2.1609374 9 P 3.3482329 0.0000000 0.0000000 0.0000000 3.3482329 0.0000000 0.0000000 0.0000000 4.4344791 10 P 3.3482329 0.0000000 0.0000000 0.0000000 3.3482329 0.0000000 0.0000000 0.0000000 4.4344791 11 Tb 3.8733557 0.0000000 0.0000000 0.0000000 3.8733557 0.0000000 0.0000000 0.0000000 4.2092705 12 Tb 3.8733557 0.0000000 0.0000000 0.0000000 3.8733557 0.0000000 0.0000000 0.0000000 4.2092705 ---------------------------------------------------------------------------- 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: 0.00000005 (yzy) 0.00000005 (yzy) 0.00000005 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:07:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:07:10]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 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 -3.452746640000000 3.452746640000000 3.012618090000000 b 3.452746640000000 -3.452746640000000 3.012618090000000 c 3.452746640000000 3.452746640000000 -3.012618090000000 Atomic positions (fractional): 1 O 0.23491734817319 0.91025605971028 0.32466128846291 15.999 2 O 0.66025605971028 0.48491734817319 0.82466128846291 15.999 3 O 0.66025605971028 0.83559477124737 0.17533871153709 15.999 4 O 0.58559477124737 0.91025605971028 0.67533871153709 15.999 5 O 0.08974394028972 0.76508265182681 0.67533871153709 15.999 6 O 0.51508265182681 0.33974394028972 0.17533871153709 15.999 7 O 0.16440522875263 0.33974394028972 0.82466128846291 15.999 8 O 0.08974394028972 0.41440522875263 0.32466128846291 15.999 9 P 0.50000000000000 0.50000000000000 0.00000000000000 30.974 10 P 0.25000000000000 0.75000000000000 0.50000000000000 30.974 11 Tb 0.75000000000000 0.25000000000000 0.50000000000000 158.925 12 Tb 0.00000000000000 0.00000000000000 0.00000000000000 158.925 -------------------------------- supercell --------------------------------- Lattice vectors: a 6.905493280000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.905493280000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.050472360000001 Atomic positions (fractional): 1 O 0.00000000000000 0.32466128846291 0.45512802985514 15.999 > 1 2 O 0.00000000000000 0.32466128846291 0.95512802985514 15.999 > 1 3 O 0.32466128846291 0.50000000000000 0.08012802985514 15.999 > 3 4 O 0.32466128846291 0.50000000000000 0.58012802985514 15.999 > 3 5 O 0.17533871153709 0.00000000000000 0.33012802985514 15.999 > 5 6 O 0.17533871153709 0.00000000000000 0.83012802985514 15.999 > 5 7 O 0.00000000000000 0.67533871153709 0.45512802985514 15.999 > 7 8 O 0.00000000000000 0.67533871153709 0.95512802985514 15.999 > 7 9 O 0.17533871153709 0.50000000000000 0.29487197014486 15.999 > 9 10 O 0.17533871153709 0.50000000000000 0.79487197014486 15.999 > 9 11 O 0.00000000000000 0.17533871153709 0.16987197014486 15.999 > 11 12 O 0.00000000000000 0.17533871153709 0.66987197014486 15.999 > 11 13 O 0.50000000000000 0.32466128846291 0.41987197014486 15.999 > 13 14 O 0.50000000000000 0.32466128846291 0.91987197014486 15.999 > 13 15 O 0.82466128846291 0.50000000000000 0.29487197014486 15.999 > 15 16 O 0.82466128846291 0.50000000000000 0.79487197014486 15.999 > 15 17 O 0.50000000000000 0.82466128846291 0.20512802985514 15.999 > 1 18 O 0.50000000000000 0.82466128846291 0.70512802985514 15.999 > 1 19 O 0.82466128846291 0.00000000000000 0.33012802985514 15.999 > 3 20 O 0.82466128846291 0.00000000000000 0.83012802985514 15.999 > 3 21 O 0.67533871153709 0.50000000000000 0.08012802985514 15.999 > 5 22 O 0.67533871153709 0.50000000000000 0.58012802985514 15.999 > 5 23 O 0.50000000000000 0.17533871153709 0.20512802985514 15.999 > 7 24 O 0.50000000000000 0.17533871153709 0.70512802985514 15.999 > 7 25 O 0.67533871153709 0.00000000000000 0.04487197014486 15.999 > 9 26 O 0.67533871153709 0.00000000000000 0.54487197014486 15.999 > 9 27 O 0.50000000000000 0.67533871153709 0.41987197014486 15.999 > 11 28 O 0.50000000000000 0.67533871153709 0.91987197014486 15.999 > 11 29 O 0.00000000000000 0.82466128846291 0.16987197014486 15.999 > 13 30 O 0.00000000000000 0.82466128846291 0.66987197014486 15.999 > 13 31 O 0.32466128846291 0.00000000000000 0.04487197014486 15.999 > 15 32 O 0.32466128846291 0.00000000000000 0.54487197014486 15.999 > 15 33 P 0.00000000000000 0.00000000000000 0.25000000000000 30.974 > 33 34 P 0.00000000000000 0.00000000000000 0.75000000000000 30.974 > 33 35 P 0.00000000000000 0.50000000000000 0.37500000000000 30.974 > 35 36 P 0.00000000000000 0.50000000000000 0.87500000000000 30.974 > 35 37 P 0.50000000000000 0.50000000000000 0.00000000000000 30.974 > 33 38 P 0.50000000000000 0.50000000000000 0.50000000000000 30.974 > 33 39 P 0.50000000000000 0.00000000000000 0.12500000000000 30.974 > 35 40 P 0.50000000000000 0.00000000000000 0.62500000000000 30.974 > 35 41 Tb 0.50000000000000 0.00000000000000 0.37500000000000 158.925 > 41 42 Tb 0.50000000000000 0.00000000000000 0.87500000000000 158.925 > 41 43 Tb 0.00000000000000 0.00000000000000 0.00000000000000 158.925 > 43 44 Tb 0.00000000000000 0.00000000000000 0.50000000000000 158.925 > 43 45 Tb 0.00000000000000 0.50000000000000 0.12500000000000 158.925 > 41 46 Tb 0.00000000000000 0.50000000000000 0.62500000000000 158.925 > 41 47 Tb 0.50000000000000 0.50000000000000 0.25000000000000 158.925 > 43 48 Tb 0.50000000000000 0.50000000000000 0.75000000000000 158.925 > 43 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.2263612 0.0000000 0.0000000 0.0000000 3.2263612 0.0000000 0.0000000 0.0000000 3.6312200 -------------------------- Born effective charges -------------------------- 1 O -1.0175390 0.0000000 0.0000000 0.0000000 -2.5932553 0.5343061 0.0000000 0.4875762 -2.1609374 2 O -2.5932553 0.0000000 0.5343061 0.0000000 -1.0175390 0.0000000 0.4875762 0.0000000 -2.1609374 3 O -2.5932553 0.0000000 -0.5343061 0.0000000 -1.0175390 0.0000000 -0.4875762 0.0000000 -2.1609374 4 O -1.0175390 0.0000000 0.0000000 0.0000000 -2.5932553 -0.5343061 0.0000000 -0.4875762 -2.1609374 5 O -2.5932553 0.0000000 0.5343061 0.0000000 -1.0175390 0.0000000 0.4875762 0.0000000 -2.1609374 6 O -1.0175390 0.0000000 0.0000000 0.0000000 -2.5932553 0.5343061 0.0000000 0.4875762 -2.1609374 7 O -1.0175390 0.0000000 0.0000000 0.0000000 -2.5932553 -0.5343061 0.0000000 -0.4875762 -2.1609374 8 O -2.5932553 0.0000000 -0.5343061 0.0000000 -1.0175390 0.0000000 -0.4875762 0.0000000 -2.1609374 9 P 3.3482329 0.0000000 0.0000000 0.0000000 3.3482329 0.0000000 0.0000000 0.0000000 4.4344791 10 P 3.3482329 0.0000000 0.0000000 0.0000000 3.3482329 0.0000000 0.0000000 0.0000000 4.4344791 11 Tb 3.8733557 0.0000000 0.0000000 0.0000000 3.8733557 0.0000000 0.0000000 0.0000000 4.2092705 12 Tb 3.8733557 0.0000000 0.0000000 0.0000000 3.8733557 0.0000000 0.0000000 0.0000000 4.2092705 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000005 (yzy) 0.00000005 (yzy) 0.00000005 (yyz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... 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: 0.79, 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 3.321 ( 0.000 0.000 0.000) 0.000 3.861 ( 0.000 0.000 0.000) 0.000 3.861 ( 0.000 0.000 0.000) 0.000 4.294 ( -0.000 0.000 0.000) 0.000 5.449 ( -0.000 0.000 -0.000) 0.000 5.449 ( 0.000 0.000 -0.000) 0.000 5.932 ( 0.000 0.000 0.000) 0.000 5.932 ( 0.000 0.000 -0.000) 0.000 6.573 ( 0.000 0.000 0.000) 0.000 8.122 ( 0.000 0.000 0.000) 0.000 8.761 ( 0.000 0.000 -0.000) 0.000 8.761 ( 0.000 -0.000 0.000) 0.000 8.884 ( 0.000 -0.000 0.000) 0.000 9.356 ( 0.000 0.000 -0.000) 0.000 9.768 ( -0.000 0.000 0.000) 0.000 9.768 ( 0.000 0.000 -0.000) 0.000 11.812 ( 0.000 0.000 -0.000) 0.000 14.013 ( 0.000 0.000 -0.000) 0.000 14.842 ( 0.000 -0.000 0.000) 0.000 14.842 ( 0.000 -0.000 0.000) 0.000 16.086 ( -0.000 0.000 -0.000) 0.000 16.479 ( 0.000 0.000 -0.000) 0.000 16.479 ( -0.000 0.000 0.000) 0.000 18.127 ( 0.000 0.000 -0.000) 0.000 18.720 ( 0.000 -0.000 0.000) 0.000 28.554 ( 0.000 0.000 0.000) 0.000 28.901 ( 0.000 0.000 0.000) 0.000 28.901 ( 0.000 0.000 0.000) 0.000 28.917 ( 0.000 -0.000 -0.000) 0.000 29.656 ( -0.000 0.000 0.000) 0.000 29.656 ( -0.000 0.000 0.000) 0.000 30.887 ( 0.000 0.000 0.000) 0.000 30.919 ( 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| 1.084 ( 25.341 25.341 0.000) 35.837 1.337 ( 31.683 31.683 0.000) 44.807 1.428 ( 33.661 33.661 0.000) 47.604 3.529 ( 9.369 9.369 0.000) 13.249 4.025 ( 7.317 7.317 0.000) 10.348 4.054 ( 8.691 8.691 0.000) 12.290 4.207 ( -4.198 -4.198 0.000) 5.937 5.480 ( 1.227 1.227 0.000) 1.735 5.482 ( 1.479 1.479 0.000) 2.092 5.861 ( -3.461 -3.461 0.000) 4.895 6.540 ( -1.702 -1.702 0.000) 2.408 7.580 ( -8.623 -8.623 0.000) 12.195 8.080 ( -1.549 -1.549 0.000) 2.191 8.743 ( -0.551 -0.551 0.000) 0.779 8.808 ( 2.073 2.073 0.000) 2.932 8.811 ( -3.390 -3.390 0.000) 4.794 9.507 ( 6.703 6.703 0.000) 9.479 9.698 ( -3.343 -3.343 0.000) 4.727 10.238 ( -6.168 -6.168 0.000) 8.723 11.701 ( -5.281 -5.281 0.000) 7.469 14.143 ( 6.064 6.064 0.000) 8.575 14.881 ( 1.898 1.898 0.000) 2.684 15.409 ( 3.630 3.630 0.000) 5.133 15.954 ( -5.562 -5.562 0.000) 7.866 16.306 ( -7.639 -7.639 0.000) 10.803 16.506 ( 0.414 0.414 0.000) 0.586 18.189 ( 2.513 2.513 0.000) 3.554 18.676 ( -2.037 -2.037 0.000) 2.881 28.509 ( -1.746 -1.746 0.000) 2.469 28.874 ( -2.071 -2.071 0.000) 2.929 28.879 ( -0.917 -0.917 0.000) 1.297 29.525 ( -5.613 -5.613 0.000) 7.938 29.816 ( 7.316 7.316 0.000) 10.346 30.993 ( 3.314 3.314 0.000) 4.687 30.997 ( 4.552 4.552 0.000) 6.437 32.439 ( -7.184 -7.184 0.000) 10.160 ======================= 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| 2.064 ( 21.676 21.676 0.000) 30.654 2.585 ( 27.985 27.985 0.000) 39.577 2.748 ( 29.641 29.641 0.000) 41.919 3.948 ( -8.189 -8.189 0.000) 11.582 4.014 ( 12.815 12.815 0.000) 18.123 4.364 ( 7.299 7.299 0.000) 10.322 4.464 ( 8.681 8.681 0.000) 12.277 5.544 ( 2.567 2.567 0.000) 3.630 5.571 ( 3.197 3.197 0.000) 4.522 5.637 ( -7.525 -7.525 0.000) 10.642 6.416 ( -4.518 -4.518 0.000) 6.389 7.103 ( -13.910 -13.910 0.000) 19.671 8.048 ( 0.610 0.610 0.000) 0.863 8.624 ( -5.384 -5.384 0.000) 7.614 8.764 ( 2.298 2.298 0.000) 3.250 8.915 ( 2.989 2.989 0.000) 4.228 9.505 ( -5.669 -5.669 0.000) 8.018 9.760 ( -2.389 -2.389 0.000) 3.378 10.000 ( 2.680 2.680 0.000) 3.791 11.388 ( -9.612 -9.612 0.000) 13.594 14.480 ( 9.730 9.730 0.000) 13.761 15.001 ( 3.934 3.934 0.000) 5.564 15.625 ( 6.620 6.620 0.000) 9.362 15.673 ( -7.770 -7.770 0.000) 10.988 15.923 ( -10.059 -10.059 0.000) 14.226 16.458 ( -3.065 -3.065 0.000) 4.334 18.294 ( 2.263 2.263 0.000) 3.201 18.569 ( -2.861 -2.861 0.000) 4.046 28.453 ( -0.542 -0.542 0.000) 0.767 28.754 ( -3.525 -3.525 0.000) 4.985 28.848 ( -0.265 -0.265 0.000) 0.375 29.260 ( -6.580 -6.580 0.000) 9.306 30.226 ( 12.171 12.171 0.000) 17.212 31.158 ( 4.163 4.163 0.000) 5.888 31.195 ( 4.329 4.329 0.000) 6.123 32.020 ( -12.658 -12.658 0.000) 17.901 ======================= 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| 2.861 ( 16.799 16.799 0.000) 23.758 3.404 ( -3.637 -3.637 0.000) 5.144 3.727 ( 11.917 11.917 0.000) 16.853 3.833 ( 22.141 22.141 0.000) 31.312 4.260 ( -6.111 -6.111 0.000) 8.643 4.500 ( -8.637 -8.637 0.000) 12.214 4.705 ( 12.613 12.613 0.000) 17.838 5.235 ( -11.752 -11.752 0.000) 16.621 5.804 ( 8.080 8.080 0.000) 11.427 5.844 ( 12.647 12.647 0.000) 17.885 6.157 ( -7.907 -7.907 0.000) 11.183 6.470 ( -16.126 -16.126 0.000) 22.805 8.157 ( 4.518 4.518 0.000) 6.389 8.384 ( -5.981 -5.981 0.000) 8.459 8.971 ( 7.720 7.720 0.000) 10.918 9.059 ( 4.077 4.077 0.000) 5.766 9.261 ( -5.678 -5.678 0.000) 8.029 9.371 ( -10.946 -10.946 0.000) 15.480 10.416 ( 12.320 12.320 0.000) 17.423 10.931 ( -12.126 -12.126 0.000) 17.148 14.907 ( 10.427 10.427 0.000) 14.747 15.212 ( 6.295 6.295 0.000) 8.902 15.319 ( -9.329 -9.329 0.000) 13.193 15.525 ( -8.798 -8.798 0.000) 12.443 15.935 ( 8.030 8.030 0.000) 11.356 16.251 ( -6.721 -6.721 0.000) 9.504 18.375 ( 1.805 1.805 0.000) 2.552 18.458 ( -2.352 -2.352 0.000) 3.327 28.481 ( 1.933 1.933 0.000) 2.734 28.601 ( -3.596 -3.596 0.000) 5.086 28.879 ( 1.969 1.969 0.000) 2.785 29.019 ( -4.753 -4.753 0.000) 6.722 30.795 ( 14.967 14.967 0.000) 21.167 31.298 ( 2.181 2.181 0.000) 3.084 31.317 ( 1.330 1.330 0.000) 1.880 31.431 ( -15.313 -15.313 0.000) 21.657 ======================= 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| 0.774 ( 0.000 7.090 29.482) 30.323 1.276 ( 0.000 36.618 24.165) 43.873 1.987 ( 0.000 32.109 59.963) 68.018 3.484 ( 0.000 8.712 5.096) 10.093 3.929 ( 0.000 7.341 -0.894) 7.395 3.959 ( 0.000 9.819 -0.904) 9.861 4.405 ( 0.000 -3.282 12.678) 13.096 5.303 ( -0.000 1.474 -12.250) 12.338 5.378 ( -0.000 3.905 -8.341) 9.209 6.042 ( 0.000 -0.256 8.012) 8.016 6.372 ( -0.000 20.658 -26.029) 33.231 6.583 ( 0.000 -1.649 2.426) 2.933 8.638 ( -0.000 -10.852 -0.013) 10.852 8.765 ( 0.000 0.218 0.101) 0.240 8.786 ( -0.000 -2.369 -5.279) 5.786 9.386 ( 0.000 1.030 2.579) 2.777 9.514 ( 0.000 -21.271 22.989) 31.320 9.831 ( 0.000 1.553 3.711) 4.023 10.570 ( -0.000 -24.713 11.728) 27.355 11.719 ( -0.000 -5.240 -3.537) 6.322 14.011 ( -0.000 2.937 -2.598) 3.921 14.869 ( 0.000 -0.300 2.717) 2.733 15.186 ( 0.000 17.478 -7.103) 18.866 15.834 ( -0.000 -5.263 -15.830) 16.682 16.444 ( -0.000 -2.585 -1.754) 3.124 16.447 ( -0.000 0.617 -3.520) 3.574 18.666 ( 0.000 -22.005 23.608) 32.273 18.887 ( 0.000 -1.213 14.274) 14.325 28.542 ( -0.000 -2.152 1.170) 2.450 28.826 ( -0.000 -2.564 -5.275) 5.865 28.931 ( 0.000 -1.170 3.883) 4.055 29.609 ( -0.000 7.516 -8.315) 11.208 29.640 ( -0.000 1.513 -3.052) 3.406 29.697 ( -0.000 33.269 -31.558) 45.856 30.912 ( -0.000 3.425 -3.962) 5.237 33.800 ( 0.000 -43.043 40.298) 58.963 ======================= 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| 1.542 ( 40.405 10.983 10.937) 43.276 2.107 ( 17.661 25.108 26.196) 40.355 2.904 ( 4.112 44.300 30.070) 53.700 3.809 ( 7.886 13.377 1.384) 15.590 4.211 ( 0.853 3.978 3.289) 5.231 4.238 ( 1.478 5.179 4.706) 7.152 4.280 ( 4.195 7.643 3.071) 9.244 5.383 ( 2.162 1.886 -8.668) 9.131 5.436 ( 3.516 -0.622 -4.813) 5.993 5.921 ( -9.077 -0.799 6.326) 11.093 6.508 ( -2.144 -3.714 2.197) 4.819 6.708 ( 3.716 0.832 -31.404) 31.634 8.338 ( -5.330 -8.380 8.068) 12.795 8.641 ( -4.130 -3.291 -5.111) 7.350 8.784 ( 0.218 -0.133 1.436) 1.458 9.111 ( -3.772 -4.500 16.650) 17.655 9.555 ( 7.621 -4.622 5.301) 10.371 9.813 ( -3.244 5.438 3.475) 7.223 10.126 ( -2.553 -15.521 7.660) 17.496 11.509 ( -4.995 -9.795 -3.062) 11.413 14.208 ( 5.144 9.757 -7.967) 13.606 14.917 ( 4.714 -0.215 1.954) 5.108 15.485 ( -0.156 11.669 -4.699) 12.581 15.644 ( -2.881 -9.158 -12.169) 15.500 16.246 ( -5.028 -9.887 6.113) 12.665 16.453 ( -1.453 0.168 -3.917) 4.181 18.415 ( -0.481 -2.284 13.456) 13.657 18.800 ( -5.347 -0.849 13.073) 14.149 28.470 ( -1.743 -1.907 0.148) 2.588 28.733 ( -2.407 -3.754 -6.332) 7.744 28.903 ( 0.401 -1.450 4.552) 4.794 29.442 ( -7.721 -3.613 1.497) 8.655 29.895 ( 12.467 4.664 -4.834) 14.162 30.413 ( 8.698 16.166 -38.972) 43.080 31.045 ( 5.126 3.757 -2.010) 6.666 32.958 ( -14.939 -19.075 38.707) 45.664 ======================= 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| 2.571 ( 28.584 15.836 5.798) 33.187 3.003 ( 32.068 11.069 19.164) 38.964 3.809 ( -0.018 25.243 16.317) 30.057 3.896 ( -7.964 1.132 6.065) 10.074 4.264 ( 6.059 4.996 3.202) 8.481 4.463 ( 6.951 -1.038 2.579) 7.486 4.625 ( 3.785 10.652 0.189) 11.306 5.391 ( -5.466 -3.000 -5.243) 8.146 5.543 ( 8.316 1.851 -3.403) 9.175 5.748 ( -5.888 4.924 -2.438) 8.054 6.335 ( -4.401 -6.273 2.971) 8.218 6.564 ( -6.247 -9.242 -13.301) 17.360 8.202 ( -1.073 1.703 7.025) 7.308 8.483 ( -3.573 -4.552 -1.804) 6.061 8.844 ( 3.256 3.538 0.569) 4.842 9.040 ( -0.286 0.054 4.307) 4.316 9.438 ( -4.112 -5.067 5.343) 8.434 9.658 ( -5.199 -13.753 8.381) 16.924 10.168 ( 10.379 9.767 -0.125) 14.252 11.127 ( -8.832 -12.656 -2.150) 15.582 14.567 ( 8.439 10.065 -9.899) 16.447 15.040 ( 5.346 0.535 -2.493) 5.923 15.379 ( -1.613 -9.768 -5.354) 11.255 15.629 ( -3.692 0.834 -5.506) 6.681 15.993 ( -2.632 -0.028 8.607) 9.000 16.366 ( -6.129 -1.123 -2.025) 6.552 18.432 ( 1.140 1.600 7.810) 8.053 18.659 ( -5.727 -1.043 11.323) 12.732 28.424 ( -0.390 0.006 -2.359) 2.392 28.591 ( -3.463 -3.438 -6.430) 8.072 28.912 ( 2.075 0.260 5.808) 6.173 29.204 ( -6.077 -4.829 5.113) 9.295 30.283 ( 14.875 3.578 -11.379) 19.066 30.748 ( 1.691 6.735 -31.365) 32.124 31.250 ( 10.622 -0.316 4.668) 11.606 32.346 ( -18.613 -6.660 29.706) 35.683 ======================= 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| 3.290 ( 1.516 -1.516 9.499) 9.738 3.365 ( -0.903 0.903 11.043) 11.117 3.858 ( 11.338 -11.338 3.908) 16.504 3.892 ( 14.739 -14.739 9.215) 22.790 4.404 ( -6.750 6.750 1.852) 9.724 4.515 ( -7.784 7.784 11.529) 15.940 4.967 ( -1.730 1.730 -2.325) 3.375 5.055 ( -5.496 5.496 1.785) 7.975 5.784 ( 0.603 -0.603 -12.487) 12.516 5.823 ( -1.448 1.448 -14.483) 14.627 6.145 ( 4.056 -4.056 3.985) 6.984 6.303 ( -3.374 3.374 7.019) 8.487 8.302 ( -0.108 0.108 3.032) 3.036 8.316 ( -0.757 0.757 3.228) 3.401 8.988 ( 1.123 -1.123 -3.763) 4.084 9.050 ( -1.591 1.591 -3.719) 4.347 9.339 ( 1.702 -1.702 11.020) 11.280 9.361 ( 0.632 -0.632 9.427) 9.469 10.602 ( 3.514 -3.514 -3.337) 5.986 10.687 ( -0.609 0.609 0.832) 1.197 14.891 ( 2.758 -2.758 -9.727) 10.480 14.974 ( -0.517 0.517 -12.947) 12.967 15.386 ( 3.275 -3.275 5.402) 7.116 15.417 ( 1.464 -1.464 -0.962) 2.283 16.100 ( -1.685 1.685 -1.560) 2.848 16.209 ( -5.592 5.592 3.861) 8.800 18.486 ( 0.534 -0.534 6.987) 7.028 18.561 ( -3.128 3.128 10.332) 11.239 28.447 ( 0.668 -0.668 -5.460) 5.541 28.488 ( -1.175 1.175 -4.514) 4.810 29.001 ( 0.969 -0.969 6.349) 6.495 29.023 ( -0.154 0.154 6.602) 6.606 30.522 ( 7.690 -7.690 -20.671) 23.357 30.810 ( -4.089 4.089 -25.567) 26.213 31.398 ( 13.252 -13.252 13.736) 23.236 32.026 ( -14.469 14.469 23.924) 31.480 ======================= 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| 1.502 ( 0.000 6.521 26.744) 27.528 2.488 ( 0.000 32.442 22.721) 39.607 3.678 ( 0.000 22.088 39.827) 45.542 3.706 ( -0.000 6.105 -3.875) 7.231 4.166 ( 0.000 14.487 3.129) 14.821 4.222 ( 0.000 14.358 5.821) 15.493 4.602 ( 0.000 -4.495 13.628) 14.350 5.112 ( -0.000 1.366 -7.291) 7.418 5.384 ( 0.000 5.215 1.186) 5.348 6.148 ( -0.000 -2.556 -13.472) 13.712 6.176 ( 0.000 1.106 3.025) 3.221 6.597 ( 0.000 -3.235 3.861) 5.036 8.394 ( -0.000 -6.148 -4.331) 7.521 8.644 ( -0.000 -2.582 -2.052) 3.298 8.773 ( 0.000 0.273 0.144) 0.309 9.477 ( -0.000 -12.962 6.334) 14.427 9.527 ( 0.000 3.608 6.321) 7.278 9.945 ( 0.000 1.367 3.484) 3.742 10.207 ( -0.000 -16.353 -4.187) 16.881 11.468 ( -0.000 -8.881 -5.712) 10.559 14.043 ( 0.000 5.518 -2.740) 6.161 14.933 ( 0.000 -0.557 3.972) 4.011 15.323 ( -0.000 -3.942 -17.025) 17.476 15.451 ( 0.000 10.695 -1.658) 10.823 16.301 ( -0.000 -6.328 -2.315) 6.739 16.373 ( -0.000 1.159 -4.973) 5.106 18.722 ( 0.000 -9.128 12.502) 15.479 19.179 ( 0.000 -0.424 13.972) 13.978 28.522 ( -0.000 -2.390 1.353) 2.747 28.646 ( -0.000 -4.082 -4.070) 5.764 29.003 ( 0.000 -2.216 6.086) 6.477 29.590 ( -0.000 -0.095 -1.062) 1.066 29.598 ( -0.000 2.790 -5.062) 5.780 29.693 ( -0.000 17.374 -19.354) 26.008 30.904 ( -0.000 4.624 -4.793) 6.660 33.735 ( 0.000 -21.818 18.713) 28.744 ======================= 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| 2.048 ( 32.839 7.686 17.702) 38.090 3.129 ( 6.874 21.727 22.375) 31.937 3.902 ( 5.147 9.095 -7.353) 12.778 4.104 ( -0.111 3.492 6.276) 7.183 4.446 ( 2.722 0.220 6.047) 6.635 4.521 ( 2.656 15.821 4.821) 16.751 4.571 ( 0.444 11.221 26.356) 28.648 5.218 ( 4.716 1.779 -8.179) 9.607 5.442 ( 1.567 0.855 5.160) 5.460 5.877 ( -12.516 -3.377 -9.062) 15.817 6.291 ( 3.538 -3.302 -5.841) 7.585 6.522 ( -1.013 -1.365 4.536) 4.844 8.333 ( 0.084 -0.104 -0.624) 0.638 8.501 ( -6.356 -1.587 -1.439) 6.707 8.826 ( 2.359 1.605 1.412) 3.183 9.202 ( -2.983 -7.344 4.652) 9.191 9.620 ( 0.318 -1.595 7.828) 7.995 9.826 ( -0.537 -12.760 1.940) 12.917 10.033 ( 3.753 2.548 1.010) 4.647 11.207 ( -4.725 -11.088 -3.572) 12.571 14.249 ( 3.842 9.538 -7.549) 12.757 14.942 ( 1.417 -1.534 0.586) 2.169 15.185 ( 0.998 -6.992 -12.150) 14.054 15.616 ( -2.752 4.597 -1.580) 5.586 16.138 ( -0.660 -5.972 1.719) 6.249 16.394 ( -1.198 1.597 -3.681) 4.188 18.618 ( 0.272 -1.453 10.278) 10.384 19.089 ( -6.826 -0.377 14.243) 15.799 28.437 ( -3.200 -1.591 -0.393) 3.596 28.540 ( -3.431 -2.234 -4.266) 5.913 28.994 ( 3.273 -1.732 6.924) 7.852 29.419 ( -6.782 -2.622 1.975) 7.535 29.819 ( 9.125 2.209 -8.492) 12.659 30.071 ( 6.134 10.254 -23.098) 26.006 31.059 ( 9.297 0.687 -1.510) 9.444 33.243 ( -13.380 -10.219 21.361) 27.198 ======================= 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| 2.961 ( 35.785 7.955 9.393) 37.843 3.614 ( 8.438 0.438 14.044) 16.390 3.792 ( -5.917 -9.930 2.614) 11.851 4.102 ( 1.540 -10.871 7.573) 13.338 4.414 ( 3.657 1.380 -1.386) 4.147 4.840 ( 0.158 10.180 -1.912) 10.359 4.971 ( 4.244 12.707 24.460) 27.889 5.293 ( -4.112 0.313 0.755) 4.193 5.509 ( -0.962 4.348 -7.898) 9.067 5.604 ( -6.563 0.181 -9.272) 11.362 6.173 ( 0.472 -7.784 1.129) 7.880 6.513 ( -2.570 2.684 5.397) 6.553 8.346 ( -0.271 0.828 1.610) 1.830 8.386 ( -1.449 -1.477 -1.205) 2.395 8.929 ( 1.540 2.623 1.120) 3.241 9.068 ( -1.721 -0.192 1.140) 2.074 9.520 ( -2.344 -1.515 8.078) 8.546 9.573 ( -1.366 -8.263 6.546) 10.630 10.308 ( 11.243 3.992 -2.768) 12.248 10.854 ( -7.775 -8.346 0.423) 11.414 14.545 ( 6.237 7.879 -10.575) 14.587 14.820 ( -4.669 -6.217 -8.543) 11.551 15.209 ( 7.813 -0.766 -3.389) 8.550 15.497 ( -2.407 -7.688 1.643) 8.221 16.102 ( -1.580 2.824 -0.549) 3.282 16.386 ( -3.585 2.802 0.408) 4.568 18.638 ( 1.210 0.680 9.069) 9.174 18.941 ( -7.719 2.375 13.207) 15.480 28.359 ( -2.010 -0.159 -2.952) 3.575 28.445 ( -3.442 0.728 -3.950) 5.290 29.069 ( 4.790 0.753 7.501) 8.931 29.229 ( -4.003 -4.456 5.898) 8.406 30.003 ( 6.380 -1.248 -14.391) 15.792 30.311 ( 2.531 3.541 -22.551) 22.968 31.264 ( 16.577 -9.226 4.628) 19.527 32.844 ( -18.284 6.126 19.545) 27.456 ======================= 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| 1.721 ( -15.471 15.471 24.784) 33.060 1.902 ( -22.101 22.101 21.290) 37.818 3.392 ( -7.376 7.376 48.164) 49.281 3.708 ( -8.070 8.070 13.822) 17.925 3.962 ( -7.522 7.522 -5.735) 12.085 4.060 ( -10.281 10.281 4.762) 15.299 4.630 ( 5.581 -5.581 12.210) 14.539 5.192 ( -3.467 3.467 -8.453) 9.772 5.236 ( -4.820 4.820 0.565) 6.840 6.056 ( 4.742 -4.742 1.422) 6.856 6.266 ( -4.072 4.072 -5.297) 7.824 6.631 ( 1.855 -1.855 3.814) 4.629 8.524 ( 2.320 -2.320 -10.054) 10.576 8.591 ( 7.362 -7.362 0.873) 10.448 8.799 ( -0.810 0.810 0.600) 1.293 9.444 ( 1.863 -1.863 6.268) 6.800 9.754 ( 1.895 -1.895 3.286) 4.240 9.850 ( 3.509 -3.509 5.455) 7.375 10.421 ( 5.971 -5.971 -11.071) 13.924 11.561 ( 4.832 -4.832 -6.445) 9.393 14.005 ( -0.588 0.588 0.524) 0.983 14.964 ( -0.847 0.847 2.796) 3.042 15.223 ( -8.011 8.011 0.236) 11.332 15.415 ( 2.709 -2.709 -18.701) 19.090 16.353 ( -0.001 0.001 -4.627) 4.627 16.370 ( 0.402 -0.402 -4.318) 4.356 18.892 ( 8.654 -8.654 10.815) 16.332 19.132 ( 2.641 -2.641 14.708) 15.175 28.534 ( 2.892 -2.892 1.270) 4.282 28.694 ( 3.731 -3.731 -3.671) 6.428 29.047 ( 0.209 -0.209 6.802) 6.808 29.441 ( -7.328 7.328 -11.978) 15.839 29.520 ( -4.512 4.512 -3.399) 7.229 29.670 ( -5.721 5.721 -5.663) 9.875 30.861 ( -5.459 5.459 -5.670) 9.578 34.001 ( 19.134 -19.134 13.845) 30.395 ======================= 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| 2.120 ( 0.000 4.676 20.105) 20.642 3.488 ( 0.000 22.232 16.004) 27.394 3.569 ( -0.000 1.142 -13.305) 13.354 4.160 ( 0.000 3.806 -0.588) 3.851 4.532 ( 0.000 -5.345 3.304) 6.284 4.538 ( 0.000 10.866 3.156) 11.315 5.066 ( -0.000 1.544 -1.111) 1.903 5.235 ( 0.000 10.001 29.857) 31.487 5.580 ( 0.000 2.924 7.272) 7.838 5.790 ( -0.000 -5.219 -9.230) 10.604 6.196 ( -0.000 -0.264 -1.332) 1.357 6.623 ( 0.000 -1.460 3.410) 3.710 8.242 ( -0.000 -0.184 -4.204) 4.208 8.629 ( 0.000 1.465 0.948) 1.745 8.782 ( 0.000 0.357 0.080) 0.365 9.247 ( -0.000 -9.912 -3.115) 10.390 9.766 ( 0.000 4.287 7.528) 8.663 9.820 ( -0.000 -10.062 -3.708) 10.724 10.002 ( -0.000 -0.055 -0.132) 0.143 11.177 ( -0.000 -7.314 -3.896) 8.287 14.106 ( 0.000 4.914 -2.492) 5.509 14.908 ( -0.000 -4.506 -10.331) 11.271 14.997 ( 0.000 -0.504 3.032) 3.074 15.642 ( 0.000 5.478 0.093) 5.478 16.138 ( -0.000 -4.358 -1.126) 4.501 16.303 ( -0.000 1.056 -3.781) 3.926 18.796 ( 0.000 -2.850 6.275) 6.891 19.407 ( 0.000 -0.234 8.089) 8.092 28.466 ( -0.000 -2.789 -0.936) 2.942 28.557 ( -0.000 -0.535 0.088) 0.542 29.080 ( 0.000 -2.350 5.613) 6.085 29.550 ( -0.000 2.875 -5.126) 5.877 29.560 ( -0.000 -1.804 -0.057) 1.804 29.630 ( -0.000 7.536 -10.811) 13.178 30.895 ( -0.000 1.842 -2.787) 3.341 33.701 ( 0.000 -8.585 9.028) 12.459 ======================= 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| 2.529 ( 27.231 4.540 14.300) 31.091 3.597 ( 1.606 2.124 -9.937) 10.288 3.868 ( 5.404 -8.081 2.684) 10.085 4.047 ( 1.634 -4.680 1.768) 5.263 4.429 ( 1.502 -6.031 6.602) 9.068 4.733 ( 2.014 5.162 -4.274) 6.998 5.158 ( 1.078 6.074 -4.279) 7.508 5.416 ( 1.169 8.675 15.343) 17.664 5.643 ( -8.727 -0.325 -5.035) 10.081 5.655 ( 0.546 1.984 11.172) 11.360 6.165 ( 0.792 -4.274 -0.069) 4.347 6.629 ( -0.469 2.454 3.027) 3.925 8.261 ( 2.219 -0.593 -3.534) 4.215 8.484 ( -8.732 -1.261 -1.082) 8.888 8.904 ( 4.860 0.881 0.764) 4.998 9.112 ( -0.232 -1.473 1.044) 1.821 9.661 ( -0.221 -3.505 3.180) 4.737 9.781 ( -4.428 -0.082 7.190) 8.445 10.068 ( 6.835 -0.139 -2.374) 7.237 11.004 ( -4.467 -3.982 1.730) 6.229 14.250 ( 3.282 4.630 -7.693) 9.560 14.783 ( -3.531 -2.788 -4.640) 6.463 15.037 ( 4.242 -0.736 0.726) 4.366 15.574 ( -1.928 -7.391 1.587) 7.801 16.124 ( -1.118 2.504 -0.366) 2.767 16.355 ( 1.841 1.654 -3.670) 4.427 18.788 ( 0.474 1.090 6.371) 6.481 19.332 ( -6.599 0.839 8.121) 10.497 28.392 ( -3.292 0.048 -0.375) 3.313 28.496 ( -5.688 1.129 -0.469) 5.818 29.103 ( 5.719 -1.386 6.351) 8.658 29.400 ( -4.250 -3.703 2.011) 5.985 29.669 ( 3.165 0.975 -8.131) 8.780 29.840 ( 5.902 3.490 -13.092) 14.779 30.990 ( 11.641 -5.448 -0.483) 12.862 33.501 ( -12.136 2.768 11.598) 17.013 ======================= 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| 3.256 ( 15.594 -15.594 6.472) 22.984 3.300 ( 14.280 -14.280 9.312) 22.239 3.674 ( 1.211 -1.211 -10.803) 10.938 4.127 ( 7.068 -7.068 -11.979) 15.601 4.393 ( 1.397 -1.397 18.597) 18.701 4.814 ( 0.883 -0.883 -8.254) 8.348 5.320 ( -4.554 4.554 -10.658) 12.453 5.434 ( -4.277 4.277 4.209) 7.369 5.611 ( -6.304 6.304 -0.026) 8.915 5.643 ( -0.133 0.133 17.379) 17.380 6.104 ( 3.948 -3.948 3.328) 6.500 6.661 ( -2.193 2.193 2.597) 4.045 8.311 ( 0.883 -0.883 -2.816) 3.081 8.334 ( -0.933 0.933 -2.322) 2.671 8.937 ( 0.927 -0.927 -1.139) 1.736 9.144 ( -0.400 0.400 3.898) 3.939 9.664 ( -1.722 1.722 6.522) 6.962 9.671 ( -2.577 2.577 6.705) 7.632 10.165 ( 6.840 -6.840 -4.610) 10.715 10.897 ( -3.437 3.437 5.974) 7.702 14.356 ( 1.495 -1.495 -11.374) 11.569 14.699 ( -2.397 2.397 -0.661) 3.454 15.098 ( 2.800 -2.800 -2.110) 4.488 15.434 ( 4.705 -4.705 3.775) 7.650 16.141 ( -2.613 2.613 -0.573) 3.740 16.400 ( -0.219 0.219 -2.841) 2.858 18.817 ( -0.387 0.387 6.844) 6.866 19.252 ( -5.655 5.655 7.506) 10.968 28.360 ( -3.290 3.290 0.350) 4.666 28.434 ( -3.416 3.416 -1.591) 5.086 29.211 ( 2.452 -2.452 5.514) 6.514 29.257 ( 2.333 -2.333 4.932) 5.934 29.716 ( 1.232 -1.232 -9.858) 10.010 29.944 ( 1.669 -1.669 -14.298) 14.491 31.073 ( 13.807 -13.807 1.502) 19.584 33.388 ( -13.327 13.327 12.066) 22.379 ======================= 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| 2.336 ( -4.162 25.879 20.625) 33.353 2.954 ( -30.921 3.996 17.446) 35.727 3.623 ( -2.377 5.501 -7.292) 9.438 3.997 ( -10.602 3.702 -6.206) 12.831 4.352 ( -11.411 5.923 8.497) 15.411 4.650 ( 6.071 -0.368 7.606) 9.739 4.939 ( -11.679 0.630 28.831) 31.113 5.156 ( -0.962 5.055 8.272) 9.742 5.485 ( -6.989 1.608 5.696) 9.158 5.875 ( 9.339 -7.075 -4.901) 12.700 6.211 ( -1.153 2.081 -3.857) 4.531 6.659 ( 2.840 -1.536 3.516) 4.773 8.286 ( 2.158 1.444 -5.612) 6.184 8.494 ( 1.984 -8.751 -1.172) 9.050 8.833 ( -0.653 2.469 1.425) 2.924 9.426 ( 8.751 -4.196 -2.279) 9.969 9.740 ( -2.656 6.105 2.126) 6.989 9.890 ( 1.967 -6.053 -0.996) 6.442 10.089 ( 4.575 1.606 -6.058) 7.759 11.284 ( 7.081 -4.379 -7.156) 10.978 14.058 ( -2.353 2.060 1.581) 3.504 14.931 ( 2.972 -3.392 -7.333) 8.608 15.082 ( 1.287 3.968 -3.741) 5.603 15.435 ( -9.754 -0.177 0.171) 9.757 16.245 ( 3.190 0.644 -3.016) 4.437 16.296 ( -0.893 0.731 -2.123) 2.417 18.893 ( 6.241 -1.265 5.288) 8.278 19.344 ( 1.347 -5.839 8.607) 10.487 28.485 ( 3.525 -3.851 -0.148) 5.223 28.542 ( 3.903 -4.877 -1.741) 6.484 29.164 ( 1.247 2.977 5.086) 6.024 29.384 ( -4.191 -1.893 -4.170) 6.208 29.557 ( -4.606 3.483 -3.743) 6.881 29.660 ( -3.636 6.308 -3.979) 8.297 30.907 ( -8.194 9.805 -4.003) 13.391 33.823 ( 15.811 -12.871 5.708) 21.171 ======================= 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| 2.391 ( -0.000 -0.261 -2.825) 2.837 3.394 ( 0.000 0.388 0.078) 0.395 3.740 ( -0.000 -13.337 -8.262) 15.689 4.115 ( -0.000 -8.782 3.234) 9.358 4.534 ( 0.000 5.252 3.397) 6.254 4.614 ( -0.000 -3.482 -4.153) 5.420 5.085 ( -0.000 2.569 -2.238) 3.407 5.630 ( 0.000 -2.499 5.765) 6.283 5.656 ( -0.000 4.211 -3.255) 5.322 5.695 ( -0.000 -0.964 -7.207) 7.271 6.166 ( 0.000 -1.315 1.125) 1.731 6.663 ( 0.000 1.793 -0.311) 1.820 8.196 ( -0.000 -0.308 0.034) 0.310 8.635 ( -0.000 -2.128 -0.087) 2.130 8.786 ( -0.000 0.205 -0.298) 0.362 9.157 ( 0.000 3.914 3.898) 5.523 9.742 ( 0.000 3.257 3.524) 4.799 9.893 ( -0.000 -3.950 -4.179) 5.751 9.969 ( 0.000 1.615 2.893) 3.314 11.103 ( 0.000 1.920 3.142) 3.682 14.107 ( -0.000 0.144 -2.642) 2.646 14.778 ( 0.000 0.910 1.992) 2.190 15.028 ( 0.000 -0.038 0.315) 0.317 15.633 ( -0.000 -7.182 1.228) 7.286 16.123 ( 0.000 3.726 -0.105) 3.727 16.267 ( -0.000 0.136 -0.672) 0.686 18.858 ( 0.000 2.083 0.432) 2.128 19.492 ( 0.000 0.141 0.022) 0.143 28.445 ( 0.000 0.988 1.161) 1.525 28.566 ( 0.000 1.412 -0.589) 1.530 29.130 ( 0.000 -0.659 1.930) 2.039 29.503 ( -0.000 -5.576 2.136) 5.971 29.509 ( -0.000 0.870 -2.313) 2.471 29.589 ( -0.000 2.651 -3.379) 4.295 30.856 ( -0.000 -3.483 0.777) 3.569 33.774 ( 0.000 4.833 1.811) 5.161 ======================= 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| 2.669 ( 24.977 -0.785 -8.298) 26.330 3.264 ( 0.946 -26.399 -11.019) 28.622 3.502 ( 6.346 -3.154 1.191) 7.186 3.874 ( 2.268 -12.528 3.095) 13.102 4.545 ( 4.568 -6.671 -10.215) 13.027 4.670 ( -1.274 6.342 5.826) 8.706 5.170 ( -0.202 4.182 -7.326) 8.438 5.525 ( 2.066 -6.079 -0.777) 6.467 5.635 ( 1.909 -5.116 -15.865) 16.779 5.783 ( -5.899 9.961 3.793) 12.182 6.132 ( 0.921 -2.385 3.627) 4.437 6.708 ( -1.082 2.799 -0.900) 3.132 8.226 ( 1.774 1.158 -0.078) 2.120 8.455 ( -9.054 0.900 2.155) 9.350 8.866 ( 3.170 -0.842 -1.633) 3.664 9.267 ( 0.914 3.641 9.932) 10.617 9.772 ( -0.373 -0.520 0.553) 0.846 9.852 ( -2.093 2.382 1.568) 3.538 10.006 ( 2.517 -1.080 2.546) 3.740 11.128 ( -3.734 4.300 7.683) 9.563 14.137 ( 1.509 0.239 -6.118) 6.306 14.785 ( -2.207 2.170 4.462) 5.431 15.051 ( 2.036 -0.288 1.271) 2.417 15.425 ( 1.441 -9.870 1.621) 10.105 16.189 ( -1.226 2.492 1.294) 3.064 16.305 ( 2.112 0.204 -2.605) 3.360 18.924 ( -0.535 3.556 2.117) 4.173 19.443 ( -5.275 2.219 -0.740) 5.770 28.460 ( -2.874 4.517 1.863) 5.669 28.529 ( -6.369 2.440 -0.001) 6.821 29.186 ( 5.855 -0.320 3.007) 6.590 29.334 ( -1.473 -6.179 1.723) 6.581 29.557 ( 1.137 0.068 -3.685) 3.857 29.669 ( 4.256 -1.222 -5.484) 7.049 30.841 ( 9.918 -9.238 1.914) 13.688 33.829 ( -10.787 11.719 4.775) 16.628 ======================= 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| 2.681 ( -0.331 25.450 3.003) 25.628 3.438 ( -0.409 4.020 0.575) 4.081 3.815 ( -13.710 6.581 6.894) 16.698 4.104 ( -7.959 -1.040 -3.433) 8.730 4.545 ( 4.497 1.039 -2.930) 5.467 4.647 ( -2.545 2.862 3.858) 5.436 5.091 ( 2.501 0.350 1.989) 3.215 5.587 ( 6.490 -6.171 -1.112) 9.024 5.636 ( -3.540 -0.021 -3.438) 4.935 5.709 ( -1.467 1.337 8.648) 8.873 6.179 ( -1.611 1.608 -1.407) 2.676 6.655 ( 1.769 -0.831 0.496) 2.016 8.222 ( -0.492 2.382 -0.029) 2.432 8.467 ( -0.950 -9.465 -0.295) 9.517 8.895 ( -1.705 4.434 1.383) 4.948 9.160 ( 4.783 0.031 -3.724) 6.062 9.721 ( 2.387 -0.871 -3.031) 3.955 9.858 ( -0.649 -4.542 0.561) 4.622 10.037 ( -1.329 6.671 0.153) 6.804 11.054 ( 2.197 -4.577 -3.086) 5.941 14.142 ( -0.338 3.279 2.609) 4.204 14.749 ( 1.066 -2.755 -1.875) 3.499 15.054 ( -0.081 2.464 -0.463) 2.508 15.593 ( -5.078 -3.626 -0.401) 6.253 16.138 ( 1.892 1.651 -1.225) 2.794 16.298 ( 0.311 2.386 1.163) 2.672 18.861 ( 1.903 0.349 -0.361) 1.968 19.416 ( 0.543 -6.878 0.128) 6.901 28.399 ( 1.411 -3.842 -0.861) 4.183 28.489 ( 1.159 -6.175 0.245) 6.287 29.192 ( -0.215 4.781 -1.191) 4.932 29.415 ( -1.628 -3.131 -0.028) 3.529 29.572 ( -1.121 2.238 0.540) 2.561 29.677 ( 0.257 6.052 2.407) 6.518 30.997 ( -4.605 13.551 -1.058) 14.351 33.636 ( 5.541 -13.023 -1.438) 14.226 ======================= 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| 3.193 ( -14.220 14.220 13.423) 24.178 3.380 ( -16.540 16.540 4.308) 23.785 3.608 ( -5.054 5.054 -5.329) 8.916 3.978 ( -7.198 7.198 -0.755) 10.207 4.627 ( 2.744 -2.744 -3.868) 5.479 4.651 ( -4.874 4.874 7.434) 10.137 5.146 ( 2.353 -2.353 5.384) 6.329 5.554 ( 1.707 -1.707 -6.075) 6.537 5.626 ( 5.811 -5.811 -0.357) 8.226 5.697 ( -3.080 3.080 13.488) 14.174 6.176 ( -3.272 3.272 -3.577) 5.849 6.673 ( 2.279 -2.279 1.305) 3.477 8.264 ( -1.296 1.296 0.516) 1.905 8.326 ( 2.306 -2.306 -1.532) 3.603 8.904 ( -1.105 1.105 1.871) 2.437 9.246 ( 3.455 -3.455 -5.475) 7.339 9.766 ( 4.103 -4.103 -2.117) 6.177 9.769 ( 1.141 -1.141 -4.192) 4.491 10.100 ( -5.856 5.856 1.573) 8.430 11.025 ( 5.738 -5.738 -6.369) 10.316 14.183 ( -2.774 2.774 5.344) 6.629 14.726 ( 3.240 -3.240 -3.724) 5.904 15.096 ( -2.006 2.006 -1.491) 3.204 15.464 ( -2.034 2.034 0.358) 2.898 16.179 ( -0.253 0.253 -3.662) 3.680 16.338 ( -0.805 0.805 2.770) 2.995 18.904 ( 1.372 -1.372 -1.126) 2.243 19.321 ( 5.534 -5.534 0.876) 7.875 28.385 ( 4.343 -4.343 -1.909) 6.432 28.411 ( 3.975 -3.975 0.680) 5.663 29.276 ( -1.430 1.430 -0.046) 2.022 29.332 ( -2.046 2.046 -2.329) 3.714 29.589 ( -2.099 2.099 1.726) 3.434 29.744 ( -2.423 2.423 4.231) 5.444 31.118 ( -15.482 15.482 -2.610) 22.050 33.540 ( 15.719 -15.719 -2.493) 22.369 ======================= 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| 2.029 ( -0.000 -3.917 -23.050) 23.381 2.919 ( -0.000 -31.655 -19.142) 36.992 3.554 ( 0.000 0.054 9.544) 9.545 3.962 ( -0.000 -12.266 3.300) 12.702 4.287 ( -0.000 -12.892 -8.272) 15.318 4.640 ( -0.000 4.055 -13.252) 13.858 4.979 ( -0.000 -12.175 -31.503) 33.774 5.064 ( -0.000 0.951 -2.214) 2.409 5.471 ( -0.000 -7.875 -5.347) 9.518 5.958 ( 0.000 8.899 6.629) 11.097 6.182 ( 0.000 -1.179 1.832) 2.179 6.675 ( -0.000 2.991 -3.298) 4.453 8.270 ( 0.000 2.784 5.824) 6.455 8.626 ( 0.000 1.826 0.431) 1.877 8.780 ( -0.000 0.144 -0.564) 0.582 9.478 ( 0.000 11.538 6.746) 13.366 9.660 ( -0.000 -5.533 -6.303) 8.387 10.006 ( -0.000 0.324 -1.705) 1.735 10.020 ( 0.000 7.632 10.401) 12.901 11.330 ( 0.000 6.931 7.410) 10.146 14.038 ( -0.000 -0.968 -1.990) 2.213 14.997 ( 0.000 3.804 12.979) 13.525 15.007 ( -0.000 0.367 -2.658) 2.683 15.440 ( -0.000 -12.405 0.449) 12.413 16.238 ( 0.000 3.667 2.845) 4.641 16.285 ( 0.000 -0.663 2.910) 2.985 18.906 ( -0.000 7.413 -4.941) 8.909 19.413 ( -0.000 0.355 -8.095) 8.103 28.532 ( 0.000 3.457 0.821) 3.553 28.601 ( 0.000 3.580 0.337) 3.596 29.120 ( -0.000 1.439 -3.847) 4.107 29.435 ( 0.000 -9.730 6.467) 11.683 29.504 ( 0.000 -1.535 2.735) 3.136 29.573 ( -0.000 -1.501 0.354) 1.542 30.802 ( 0.000 -6.495 4.575) 7.944 33.964 ( 0.000 15.614 -4.420) 16.227 ======================= 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| 2.231 ( 12.502 -12.502 -23.318) 29.263 2.348 ( 17.389 -17.389 -20.659) 32.118 3.597 ( 0.650 -0.650 4.652) 4.742 3.799 ( 7.128 -7.128 9.298) 13.714 4.133 ( 8.859 -8.859 -11.477) 16.991 4.691 ( 7.804 -7.804 -45.284) 46.609 4.803 ( -5.764 5.764 -4.744) 9.431 5.145 ( 1.695 -1.695 -4.986) 5.532 5.334 ( 6.143 -6.143 -5.779) 10.434 6.034 ( -5.727 5.727 3.024) 8.646 6.184 ( 1.386 -1.386 3.850) 4.320 6.709 ( -1.765 1.765 -3.343) 4.172 8.325 ( -0.965 0.965 7.711) 7.831 8.596 ( -7.384 7.384 0.650) 10.463 8.819 ( 1.099 -1.099 -1.264) 2.004 9.549 ( -2.375 2.375 -1.865) 3.842 9.699 ( 0.352 -0.352 8.957) 8.971 9.940 ( -3.514 3.514 -2.497) 5.562 10.137 ( 0.897 -0.897 10.957) 11.030 11.403 ( -4.140 4.140 8.670) 10.462 14.052 ( -1.339 1.339 -3.660) 4.120 14.980 ( -1.892 1.892 4.318) 5.080 15.097 ( 0.544 -0.544 8.346) 8.381 15.243 ( 7.427 -7.427 -0.886) 10.541 16.273 ( -0.121 0.121 4.030) 4.034 16.284 ( 0.491 -0.491 1.542) 1.691 19.016 ( -4.531 4.531 -1.805) 6.657 19.390 ( -2.889 2.889 -9.385) 10.236 28.562 ( -3.642 3.642 -1.297) 5.312 28.634 ( -4.286 4.286 2.663) 6.620 29.177 ( 0.821 -0.821 -4.372) 4.523 29.271 ( 4.680 -4.680 4.872) 8.219 29.499 ( 1.318 -1.318 -0.616) 1.963 29.574 ( 4.317 -4.317 2.252) 6.508 30.740 ( 6.698 -6.698 5.364) 10.886 34.137 ( -12.678 12.678 -0.727) 17.944 ======================= 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| 2.430 ( 4.816 26.798 -17.619) 32.431 3.459 ( 14.731 1.147 -6.932) 16.321 3.729 ( 9.311 10.705 4.553) 14.900 4.154 ( 1.784 -0.775 0.748) 2.084 4.537 ( -2.242 1.318 -2.840) 3.851 4.580 ( 7.465 3.004 -3.053) 8.607 5.081 ( 2.677 1.567 -0.497) 3.141 5.259 ( 7.543 2.137 -26.996) 28.111 5.593 ( 3.467 0.988 -7.197) 8.049 5.696 ( -5.908 -8.216 6.808) 12.197 6.220 ( -0.774 1.950 2.434) 3.213 6.612 ( -1.099 -1.128 -3.495) 3.833 8.267 ( 0.037 2.186 3.921) 4.490 8.487 ( 0.489 -8.687 0.800) 8.738 8.860 ( 2.099 3.470 -1.801) 4.438 9.231 ( -8.924 -1.801 1.752) 9.271 9.775 ( 0.037 -1.967 -6.287) 6.587 9.795 ( -6.844 -0.188 3.513) 7.695 10.044 ( 1.092 4.279 0.134) 4.418 11.128 ( -7.412 -4.685 3.863) 9.582 14.142 ( 5.222 3.448 2.612) 6.781 14.857 ( -3.963 -3.794 7.632) 9.399 15.056 ( -1.103 4.449 0.528) 4.614 15.600 ( 4.791 -3.760 0.390) 6.103 16.152 ( -4.606 1.389 0.018) 4.811 16.321 ( 1.468 1.290 2.969) 3.554 18.798 ( -2.515 0.245 -6.305) 6.793 19.328 ( -0.299 -7.074 -8.195) 10.830 28.420 ( -2.537 -3.854 1.099) 4.743 28.491 ( -0.928 -5.309 0.744) 5.441 29.134 ( -1.562 4.068 -5.877) 7.316 29.429 ( 0.491 -4.531 0.863) 4.638 29.644 ( 2.344 3.551 7.112) 8.288 29.743 ( 5.004 7.411 8.847) 12.579 31.027 ( 2.358 12.685 1.620) 13.004 33.557 ( -8.465 -13.524 -9.206) 18.420 ======================= 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| 3.185 ( 5.530 32.461 -11.072) 34.740 3.673 ( 0.693 5.753 7.019) 9.101 3.869 ( -20.021 -4.352 -6.265) 21.425 4.168 ( 5.180 7.364 3.427) 9.633 4.472 ( -7.124 2.600 -6.701) 10.120 4.774 ( 5.082 1.458 3.052) 6.105 5.183 ( 5.011 1.081 6.245) 8.080 5.412 ( 1.532 -11.167 2.034) 11.454 5.452 ( 5.443 1.093 -12.697) 13.858 5.642 ( 1.086 -2.612 -12.431) 12.749 6.208 ( -5.149 3.845 -2.019) 6.736 6.603 ( 2.929 -2.288 -2.850) 4.683 8.317 ( -0.950 2.750 2.857) 4.078 8.360 ( -0.784 -2.795 1.756) 3.393 8.949 ( 0.674 0.123 -0.235) 0.724 9.098 ( 1.412 -1.644 -1.702) 2.756 9.658 ( -1.801 -1.032 -3.880) 4.400 9.671 ( -2.248 -4.317 -4.364) 6.537 10.252 ( -0.374 10.320 2.449) 10.614 10.874 ( -2.300 -7.798 -1.613) 8.289 14.344 ( 3.138 5.609 7.901) 10.185 14.690 ( -2.017 -5.244 3.771) 6.767 15.140 ( -1.446 5.343 2.262) 5.979 15.515 ( -2.065 -3.591 0.380) 4.160 16.126 ( -1.638 1.613 -2.881) 3.685 16.376 ( 1.899 -0.084 1.328) 2.319 18.805 ( 0.540 1.329 -6.281) 6.443 19.164 ( 2.452 -8.741 -7.619) 11.852 28.317 ( 0.543 -3.304 1.025) 3.502 28.383 ( 1.468 -4.739 2.041) 5.364 29.212 ( 0.340 4.300 -5.775) 7.208 29.329 ( -2.638 -2.563 -3.563) 5.121 29.743 ( -1.090 3.933 9.752) 10.571 29.932 ( 2.584 2.286 13.435) 13.870 31.348 ( -10.226 22.098 -3.202) 24.559 33.152 ( 7.253 -20.746 -10.045) 24.164 ======================= 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| 1.394 ( -0.000 -3.721 -29.321) 29.556 1.772 ( -0.000 -33.409 -24.374) 41.355 3.322 ( -0.000 -11.458 -61.412) 62.471 3.610 ( -0.000 -2.735 -5.191) 5.867 3.906 ( -0.000 -9.987 0.123) 9.988 3.928 ( -0.000 -12.067 0.837) 12.096 4.706 ( -0.000 5.176 -13.511) 14.468 5.098 ( 0.000 -0.187 5.809) 5.812 5.221 ( -0.000 -9.113 3.015) 9.599 6.159 ( -0.000 -0.515 -2.739) 2.787 6.166 ( 0.000 -0.568 3.068) 3.121 6.651 ( -0.000 1.812 -3.819) 4.227 8.537 ( 0.000 5.573 9.610) 11.109 8.712 ( 0.000 4.166 0.702) 4.224 8.771 ( -0.000 0.066 -0.506) 0.510 9.458 ( -0.000 -2.675 -4.237) 5.011 9.757 ( 0.000 13.206 -5.540) 14.321 9.929 ( -0.000 -0.361 -5.070) 5.083 10.469 ( 0.000 7.979 17.307) 19.058 11.612 ( 0.000 4.843 6.682) 8.253 14.013 ( -0.000 2.876 -2.098) 3.560 14.942 ( -0.000 0.302 -3.924) 3.936 15.137 ( -0.000 -14.092 -0.276) 14.095 15.444 ( 0.000 2.954 19.543) 19.765 16.355 ( 0.000 -0.575 4.786) 4.821 16.362 ( 0.000 -0.062 4.976) 4.976 18.981 ( -0.000 14.009 -8.522) 16.397 19.184 ( -0.000 0.106 -13.615) 13.616 28.573 ( -0.000 2.403 -1.745) 2.970 28.739 ( 0.000 4.637 2.925) 5.482 29.039 ( -0.000 1.214 -6.014) 6.135 29.303 ( -0.000 -18.796 6.683) 19.949 29.555 ( 0.000 -1.388 4.672) 4.874 29.566 ( 0.000 -1.886 3.386) 3.876 30.800 ( 0.000 -4.583 6.454) 7.916 34.226 ( 0.000 22.681 -8.291) 24.149 ======================= 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| 1.893 ( 7.164 31.237 -20.751) 38.180 2.570 ( 32.344 8.427 -19.557) 38.724 3.631 ( 14.700 0.817 -19.418) 24.369 3.909 ( 11.168 13.641 -17.205) 24.634 4.196 ( 13.890 3.085 0.004) 14.228 4.308 ( 12.165 7.125 -7.874) 16.148 4.524 ( -3.728 -5.726 -12.900) 14.597 5.202 ( 0.096 6.977 7.187) 10.018 5.385 ( 5.734 0.050 -1.283) 5.876 5.961 ( -4.540 -9.713 2.324) 10.970 6.316 ( 0.672 5.223 8.373) 9.891 6.577 ( -3.166 -1.901 -3.985) 5.433 8.392 ( -6.125 -0.712 2.034) 6.493 8.532 ( -1.259 -7.295 4.012) 8.420 8.808 ( 0.358 1.627 -1.081) 1.986 9.357 ( -6.610 -5.970 -7.583) 11.697 9.670 ( -3.601 6.531 -4.909) 8.928 9.874 ( 3.448 -3.954 -2.183) 5.683 10.207 ( -13.700 -1.837 2.149) 13.989 11.418 ( -8.857 -4.797 5.576) 11.513 14.077 ( 6.402 3.443 3.663) 8.140 14.964 ( -0.648 2.279 -1.947) 3.067 15.316 ( -4.821 -0.470 15.674) 16.405 15.441 ( 9.880 -0.570 1.403) 9.995 16.294 ( -6.507 -0.641 1.197) 6.647 16.368 ( 0.836 -1.014 3.933) 4.146 18.705 ( -7.282 -1.673 -12.527) 14.586 19.101 ( -0.810 -6.264 -14.180) 15.523 28.477 ( -2.357 -3.386 -0.521) 4.158 28.608 ( -4.096 -3.339 4.796) 7.137 29.028 ( -1.456 1.574 -6.965) 7.287 29.453 ( -0.991 -5.391 1.114) 5.593 29.748 ( 6.384 8.709 11.201) 15.558 29.818 ( 12.206 8.384 15.407) 21.369 30.988 ( 5.719 7.867 3.475) 10.328 33.567 ( -20.112 -15.055 -19.908) 32.054 ======================= 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| 2.766 ( 10.995 31.365 -12.325) 35.448 3.372 ( 17.640 17.505 -14.311) 28.678 4.002 ( 14.737 4.205 0.453) 15.332 4.043 ( -9.849 -6.565 -6.252) 13.386 4.517 ( -4.405 3.636 -7.721) 9.604 4.610 ( 16.882 7.376 -12.073) 22.027 4.644 ( 11.185 4.798 -14.808) 19.168 5.319 ( -1.870 3.543 4.922) 6.347 5.447 ( 2.440 -1.914 0.714) 3.182 5.637 ( -3.996 -9.007 6.634) 11.879 6.323 ( -5.709 0.498 3.626) 6.781 6.478 ( 0.165 -3.657 -4.140) 5.526 8.311 ( 1.313 -1.478 -3.199) 3.760 8.426 ( -1.636 -1.036 3.690) 4.167 8.865 ( 2.521 1.662 -1.384) 3.322 9.127 ( -4.797 -4.027 -3.494) 7.172 9.568 ( -3.429 -3.839 -6.468) 8.266 9.801 ( -12.159 -3.870 -3.458) 13.221 10.168 ( 8.092 9.490 -0.310) 12.476 11.066 ( -10.943 -8.716 3.503) 14.422 14.364 ( 9.102 7.085 8.422) 14.282 14.935 ( -4.354 -2.651 7.726) 9.256 15.244 ( -2.552 4.554 5.691) 7.723 15.550 ( 2.572 -3.303 2.742) 5.005 16.133 ( -5.670 0.471 -4.568) 7.297 16.338 ( 1.598 -4.304 0.478) 4.616 18.631 ( -0.360 1.077 -10.154) 10.217 18.928 ( -0.997 -7.755 -13.022) 15.189 28.375 ( -1.241 -2.307 2.107) 3.362 28.459 ( -2.162 -4.004 5.537) 7.167 29.058 ( 0.361 2.724 -7.695) 8.171 29.305 ( -3.085 -4.391 -4.023) 6.707 30.009 ( 0.926 9.014 14.090) 16.752 30.176 ( 8.926 2.989 21.989) 23.920 31.350 ( 2.381 18.045 -3.918) 18.618 32.870 ( -9.479 -21.540 -20.054) 30.919 ======================= 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| 3.505 ( -4.621 4.621 -10.098) 12.028 3.577 ( -2.681 2.681 -8.798) 9.580 3.902 ( -7.713 7.713 -0.025) 10.907 4.136 ( -3.406 3.406 -10.873) 11.892 4.464 ( -2.230 2.230 -3.972) 5.072 4.764 ( 7.621 -7.621 -3.944) 11.477 5.066 ( 0.359 -0.359 -18.078) 18.085 5.134 ( 4.110 -4.110 -6.827) 8.966 5.504 ( 1.029 -1.029 14.630) 14.702 5.515 ( 1.664 -1.664 11.558) 11.795 6.234 ( -5.184 5.184 -4.315) 8.506 6.437 ( 4.253 -4.253 -5.760) 8.328 8.359 ( -0.445 0.445 -1.716) 1.828 8.368 ( -0.011 0.011 -1.104) 1.104 8.950 ( -0.310 0.310 0.390) 0.587 9.013 ( 2.572 -2.572 0.084) 3.639 9.532 ( -1.158 1.158 -6.538) 6.740 9.537 ( -1.158 1.157 -7.405) 7.584 10.526 ( -5.274 5.274 3.755) 8.350 10.699 ( 3.006 -3.006 -0.439) 4.273 14.682 ( -0.741 0.741 13.447) 13.488 14.705 ( 0.488 -0.488 7.721) 7.752 15.341 ( -3.812 3.812 5.164) 7.466 15.461 ( 0.545 -0.545 -0.838) 1.139 16.106 ( -2.269 2.269 -2.557) 4.103 16.293 ( 4.862 -4.862 -3.732) 7.824 18.670 ( -1.629 1.629 -9.606) 9.878 18.804 ( 4.740 -4.740 -11.760) 13.536 28.341 ( -0.187 0.187 4.391) 4.399 28.387 ( 1.902 -1.902 4.604) 5.332 29.147 ( -0.971 0.971 -7.061) 7.193 29.168 ( 0.080 -0.080 -6.870) 6.871 30.118 ( -4.572 4.572 17.534) 18.688 30.298 ( 3.434 -3.434 21.926) 22.457 31.663 ( -19.011 19.011 -10.703) 28.938 32.449 ( 17.431 -17.431 -16.422) 29.620 ======================= 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| 0.696 ( -0.000 -0.000 -32.923) 32.923 0.696 ( -0.000 -0.000 -32.923) 32.923 1.658 ( -0.000 -0.000 -78.191) 78.191 3.391 ( -0.000 -0.000 -6.610) 6.610 3.851 ( 0.000 0.000 1.220) 1.220 3.851 ( 0.000 0.000 1.220) 1.220 4.444 ( -0.000 -0.000 -13.481) 13.481 5.288 ( 0.000 0.000 11.419) 11.419 5.288 ( 0.000 0.000 11.419) 11.419 6.046 ( -0.000 -0.000 -7.332) 7.332 6.046 ( -0.000 -0.000 -7.332) 7.332 6.600 ( -0.000 -0.000 -2.535) 2.535 8.763 ( -0.000 -0.000 -0.229) 0.229 8.763 ( -0.000 -0.000 -0.229) 0.229 8.803 ( 0.000 0.000 7.596) 7.596 9.375 ( -0.000 -0.000 -1.766) 1.766 9.816 ( -0.000 -0.000 -4.319) 4.319 9.816 ( -0.000 -0.000 -4.319) 4.319 11.022 ( 0.000 0.000 16.537) 16.537 11.774 ( 0.000 0.000 3.651) 3.651 14.035 ( -0.000 -0.000 -1.983) 1.983 14.872 ( -0.000 -0.000 -2.728) 2.728 14.872 ( -0.000 -0.000 -2.728) 2.728 15.889 ( 0.000 0.000 17.069) 17.069 16.441 ( 0.000 0.000 3.527) 3.527 16.441 ( 0.000 0.000 3.527) 3.527 18.876 ( -0.000 -0.000 -13.340) 13.340 19.147 ( -0.000 -0.000 -0.788) 0.788 28.568 ( -0.000 -0.000 -1.270) 1.270 28.886 ( 0.000 0.000 2.837) 2.837 28.944 ( -0.000 -0.000 -3.926) 3.926 28.944 ( -0.000 -0.000 -3.926) 3.926 29.624 ( 0.000 0.000 3.036) 3.036 29.624 ( 0.000 0.000 3.036) 3.036 30.871 ( 0.000 0.000 4.443) 4.443 34.518 ( 0.000 0.000 0.209) 0.209 ======================= 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| 1.258 ( 21.360 21.360 -17.719) 35.020 1.509 ( 28.117 28.117 -15.235) 42.582 2.179 ( 20.927 20.927 -57.027) 64.249 3.574 ( 8.426 8.426 -4.194) 12.633 4.028 ( 7.820 7.820 -0.365) 11.065 4.037 ( 8.300 8.300 1.892) 11.890 4.348 ( -4.505 -4.505 -12.349) 13.895 5.341 ( 2.161 2.161 8.945) 9.453 5.409 ( 2.606 2.606 8.662) 9.414 5.969 ( -3.748 -3.748 -6.577) 8.447 6.565 ( -1.789 -1.789 -2.347) 3.451 6.569 ( 11.807 11.807 31.651) 35.786 8.551 ( -9.590 -9.590 -4.439) 14.271 8.693 ( -2.633 -2.633 5.415) 6.572 8.798 ( -0.587 -0.587 0.516) 0.978 9.240 ( -8.092 -8.092 -18.253) 21.544 9.615 ( 3.086 3.086 -9.040) 10.038 9.743 ( -3.402 -3.402 -4.170) 6.367 10.427 ( -12.074 -12.074 -10.985) 20.303 11.665 ( -5.180 -5.180 3.438) 8.092 14.053 ( 4.738 4.738 5.266) 8.522 14.907 ( 1.664 1.664 -2.276) 3.274 15.271 ( 8.040 8.040 5.895) 12.807 15.786 ( -4.566 -4.566 14.964) 16.298 16.404 ( -4.555 -4.555 -2.409) 6.877 16.453 ( 0.096 0.096 4.420) 4.422 18.539 ( -9.299 -9.299 -22.811) 26.330 18.827 ( -2.269 -2.269 -12.992) 13.382 28.514 ( -2.107 -2.107 -0.565) 3.032 28.799 ( -2.426 -2.426 5.844) 6.777 28.926 ( -0.684 -0.684 -4.390) 4.495 29.521 ( -4.329 -4.329 0.565) 6.148 29.774 ( 6.817 6.817 3.828) 10.373 30.001 ( 22.628 22.628 43.067) 53.655 30.958 ( 3.968 3.968 3.342) 6.531 33.444 ( -26.060 -26.060 -44.212) 57.558 ======================= 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| 2.185 ( 21.868 21.868 -10.665) 32.713 2.678 ( 27.102 27.102 -8.422) 39.243 3.119 ( 22.817 22.817 -32.165) 45.561 4.029 ( 12.545 12.545 -1.999) 17.854 4.066 ( -8.507 -8.507 -9.801) 15.518 4.383 ( 7.450 7.450 -1.987) 10.721 4.448 ( 9.024 9.024 1.196) 12.818 5.414 ( 0.516 0.516 5.653) 5.700 5.518 ( 3.268 3.268 5.935) 7.522 5.748 ( -6.044 -6.044 -4.402) 9.615 6.442 ( -4.189 -4.189 -2.616) 6.476 6.712 ( -3.875 -3.875 23.821) 24.443 8.225 ( -4.049 -4.049 -8.472) 10.226 8.567 ( -3.508 -3.508 4.647) 6.798 8.794 ( 1.244 1.244 -1.997) 2.661 9.058 ( -1.639 -1.639 -10.323) 10.580 9.553 ( -5.381 -5.381 -4.303) 8.742 9.859 ( 0.655 0.655 -6.574) 6.639 10.028 ( -1.910 -1.910 -3.252) 4.227 11.358 ( -9.424 -9.424 2.833) 13.625 14.361 ( 9.244 9.244 9.277) 16.031 15.007 ( 3.039 3.039 -0.280) 4.307 15.532 ( 4.981 4.981 4.794) 8.521 15.551 ( -6.362 -6.362 10.851) 14.096 16.105 ( -7.823 -7.823 -11.002) 15.603 16.408 ( -2.570 -2.570 3.975) 5.386 18.411 ( 0.319 0.319 -10.393) 10.403 18.704 ( -3.421 -3.421 -11.688) 12.650 28.437 ( -1.236 -1.236 1.266) 2.158 28.668 ( -3.689 -3.689 6.894) 8.646 28.909 ( 0.124 0.124 -5.401) 5.404 29.308 ( -5.465 -5.465 -3.548) 8.504 30.139 ( 10.161 10.161 7.702) 16.303 30.589 ( 7.960 7.960 36.132) 37.845 31.178 ( 6.453 6.453 -1.404) 9.234 32.607 ( -16.822 -16.822 -34.526) 41.929 ======================= 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| 2.999 ( 17.143 17.143 -11.221) 26.714 3.563 ( -2.324 -2.324 -13.569) 13.961 3.742 ( 9.918 9.918 -1.428) 14.099 3.981 ( 17.517 17.517 -11.719) 27.405 4.294 ( -4.893 -4.893 -5.406) 8.781 4.552 ( -6.198 -6.198 -4.807) 9.997 4.713 ( 12.244 12.244 -1.163) 17.354 5.211 ( -10.305 -10.305 1.254) 14.628 5.720 ( 5.746 5.746 8.875) 12.034 5.730 ( 5.252 5.252 9.044) 11.703 6.243 ( -4.095 -4.095 -6.479) 8.690 6.385 ( -9.631 -9.631 5.141) 14.559 8.224 ( 3.106 3.106 -5.137) 6.759 8.398 ( -4.541 -4.541 -1.037) 6.505 8.933 ( 4.817 4.817 2.237) 7.170 9.037 ( -0.085 -0.085 0.818) 0.826 9.360 ( -2.594 -2.594 -7.588) 8.428 9.500 ( -8.957 -8.957 -9.600) 15.894 10.408 ( 11.968 11.968 0.746) 16.942 10.910 ( -11.867 -11.867 1.922) 16.893 14.760 ( 9.481 9.481 11.360) 17.573 15.070 ( -3.211 -3.211 10.363) 11.314 15.360 ( 0.372 0.372 -1.013) 1.142 15.543 ( -5.169 -5.169 0.429) 7.322 16.004 ( 4.143 4.143 -6.421) 8.692 16.236 ( -5.535 -5.535 0.826) 7.871 18.464 ( 1.926 1.926 -8.001) 8.452 18.567 ( -3.009 -3.009 -9.517) 10.425 28.431 ( 1.050 1.050 3.950) 4.220 28.520 ( -3.107 -3.107 6.291) 7.674 28.956 ( 2.294 2.294 -6.418) 7.192 29.098 ( -4.444 -4.444 -6.156) 8.797 30.543 ( 8.250 8.250 18.056) 21.498 30.737 ( -0.641 -0.641 29.156) 29.170 31.495 ( 9.267 9.267 -13.074) 18.512 31.973 ( -13.756 -13.756 -25.731) 32.257 ======================= 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| 0.341 ( 0.000 16.369 -0.000) 16.369 0.773 ( 0.000 36.724 -0.000) 36.724 1.340 ( 0.000 63.199 -0.000) 63.199 3.429 ( 0.000 10.082 -0.000) 10.082 3.937 ( 0.000 7.144 -0.000) 7.144 3.967 ( 0.000 9.681 -0.000) 9.681 4.264 ( -0.000 -2.843 0.000) 2.843 5.450 ( -0.000 -0.423 0.000) 0.423 5.481 ( 0.000 3.070 -0.000) 3.070 5.913 ( -0.000 -1.711 0.000) 1.711 6.557 ( -0.000 -1.534 0.000) 1.534 7.679 ( -0.000 -8.586 0.000) 8.586 8.098 ( -0.000 -2.017 0.000) 2.017 8.765 ( 0.000 0.342 -0.000) 0.342 8.772 ( 0.000 1.170 -0.000) 1.170 8.847 ( -0.000 -3.455 0.000) 3.455 9.358 ( 0.000 0.165 -0.000) 0.165 9.791 ( 0.000 2.218 -0.000) 2.218 10.273 ( -0.000 -9.289 0.000) 9.289 11.756 ( -0.000 -5.358 0.000) 5.358 14.079 ( 0.000 6.175 -0.000) 6.175 14.839 ( -0.000 -0.286 0.000) 0.286 15.405 ( 0.000 6.761 -0.000) 6.761 16.007 ( -0.000 -7.617 0.000) 7.617 16.410 ( -0.000 -6.190 0.000) 6.190 16.486 ( 0.000 0.603 -0.000) 0.603 18.161 ( 0.000 3.026 -0.000) 3.026 18.717 ( -0.000 -0.364 0.000) 0.364 28.529 ( -0.000 -2.189 0.000) 2.189 28.890 ( -0.000 -1.120 0.000) 1.120 28.895 ( -0.000 -2.117 0.000) 2.117 29.647 ( -0.000 -1.185 0.000) 1.185 29.672 ( 0.000 1.526 -0.000) 1.526 30.919 ( -0.000 -0.048 0.000) 0.048 30.951 ( 0.000 6.101 -0.000) 6.101 32.542 ( -0.000 -4.611 0.000) 4.611 ======================= 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| 1.499 ( 56.183 7.259 0.000) 56.650 1.672 ( 14.877 29.612 -0.000) 33.139 2.606 ( 2.433 55.211 -0.000) 55.265 3.793 ( 7.782 15.319 -0.000) 17.182 4.104 ( -6.377 -5.762 -0.000) 8.595 4.217 ( 6.271 11.044 -0.000) 12.700 4.282 ( 6.939 11.239 -0.000) 13.209 5.442 ( 3.524 -3.562 0.000) 5.011 5.580 ( -0.184 6.555 -0.000) 6.558 5.786 ( -6.514 -3.783 -0.000) 7.533 6.485 ( -2.176 -3.683 0.000) 4.277 7.332 ( -8.006 -15.252 0.000) 17.226 8.053 ( -0.595 -0.497 -0.000) 0.775 8.715 ( -3.184 -5.706 0.000) 6.534 8.750 ( -0.818 1.305 -0.000) 1.540 8.857 ( 2.734 2.697 0.000) 3.840 9.492 ( 8.532 -4.173 0.000) 9.498 9.765 ( -4.871 4.657 -0.000) 6.739 10.033 ( -0.829 -11.065 0.000) 11.096 11.541 ( -5.048 -10.081 0.000) 11.274 14.315 ( 5.742 10.151 -0.000) 11.662 14.895 ( 5.357 -0.088 0.000) 5.358 15.576 ( -1.007 11.590 -0.000) 11.634 15.761 ( -1.899 -12.954 0.000) 13.092 16.140 ( -9.216 -8.227 -0.000) 12.354 16.501 ( -0.900 -0.491 -0.000) 1.025 18.254 ( 1.483 3.493 -0.000) 3.795 18.647 ( -4.323 -0.967 -0.000) 4.430 28.469 ( -0.822 -1.742 0.000) 1.926 28.812 ( -1.940 -3.769 0.000) 4.240 28.854 ( -0.249 -1.470 0.000) 1.491 29.420 ( -9.049 -4.869 -0.000) 10.276 29.947 ( 13.954 5.135 0.000) 14.869 31.014 ( 8.108 -1.156 0.000) 8.190 31.144 ( 1.126 9.630 -0.000) 9.696 32.284 ( -11.177 -7.600 -0.000) 13.516 ======================= 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| 2.526 ( 15.011 22.339 -0.000) 26.914 2.751 ( 50.483 5.388 0.000) 50.770 3.613 ( -0.805 22.776 -0.000) 22.790 3.830 ( -7.024 9.454 -0.000) 11.778 4.249 ( 5.022 4.067 0.000) 6.462 4.437 ( 7.021 -2.196 0.000) 7.357 4.623 ( 2.948 10.454 -0.000) 10.862 5.484 ( -11.951 -7.011 -0.000) 13.856 5.560 ( 11.130 4.079 0.000) 11.854 5.753 ( 0.674 10.821 -0.000) 10.842 6.299 ( -5.664 -6.695 0.000) 8.770 6.769 ( -12.230 -17.865 0.000) 21.650 8.095 ( 1.514 4.018 -0.000) 4.293 8.502 ( -5.082 -6.133 0.000) 7.965 8.839 ( 4.481 4.587 -0.000) 6.413 8.986 ( 3.132 4.068 -0.000) 5.134 9.377 ( -4.919 -6.091 0.000) 7.829 9.554 ( -5.834 -13.655 0.000) 14.849 10.170 ( 10.693 10.289 0.000) 14.839 11.150 ( -8.856 -13.195 0.000) 15.892 14.691 ( 9.428 9.758 -0.000) 13.568 15.062 ( 8.323 2.818 0.000) 8.788 15.426 ( -2.250 -14.713 0.000) 14.885 15.751 ( -11.628 -7.723 -0.000) 13.959 15.839 ( 1.298 13.087 -0.000) 13.151 16.394 ( -6.459 -2.593 -0.000) 6.960 18.346 ( 1.081 2.813 -0.000) 3.013 18.528 ( -4.418 -1.255 -0.000) 4.593 28.454 ( 0.756 0.701 0.000) 1.031 28.673 ( -3.129 -4.196 0.000) 5.234 28.845 ( 1.392 0.084 0.000) 1.395 29.138 ( -6.927 -5.489 -0.000) 8.838 30.418 ( 19.570 5.916 0.000) 20.445 31.127 ( 9.698 -8.136 0.000) 12.659 31.344 ( -2.328 10.332 -0.000) 10.591 31.829 ( -18.339 -4.524 -0.000) 18.889 ======================= 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| 3.199 ( -14.804 -11.463 -0.000) 18.723 3.199 ( 11.463 14.804 -0.000) 18.723 3.801 ( -2.761 -35.534 0.000) 35.641 3.801 ( 35.534 2.761 0.000) 35.641 4.395 ( -18.503 -1.124 -0.000) 18.537 4.395 ( 1.124 18.503 -0.000) 18.537 5.020 ( -16.287 -7.941 -0.000) 18.120 5.020 ( 7.941 16.287 -0.000) 18.120 5.974 ( -7.904 -9.476 0.000) 12.339 5.974 ( 9.476 7.904 0.000) 12.339 6.146 ( -12.853 -11.693 0.000) 17.376 6.146 ( 11.693 12.853 0.000) 17.376 8.270 ( -5.905 -4.681 -0.000) 7.536 8.270 ( 4.681 5.905 -0.000) 7.536 9.119 ( -3.271 -7.272 0.000) 7.974 9.119 ( 7.272 3.271 0.000) 7.974 9.174 ( -5.057 -3.270 0.000) 6.022 9.174 ( 3.270 5.057 0.000) 6.022 10.658 ( -10.603 -13.744 0.000) 17.359 10.658 ( 13.744 10.603 0.000) 17.359 15.071 ( -3.382 -11.327 0.000) 11.821 15.071 ( 11.327 3.382 0.000) 11.821 15.363 ( -8.086 -7.415 0.000) 10.971 15.363 ( 7.415 8.086 0.000) 10.971 16.144 ( -10.832 -2.673 -0.000) 11.157 16.144 ( 2.673 10.832 -0.000) 11.157 18.426 ( -2.709 -0.405 0.000) 2.739 18.426 ( 0.405 2.709 0.000) 2.739 28.531 ( -2.488 -2.721 0.000) 3.687 28.531 ( 2.721 2.488 0.000) 3.687 28.932 ( -3.195 -3.710 0.000) 4.896 28.932 ( 3.710 3.195 0.000) 4.896 30.934 ( 6.129 -17.327 0.000) 18.379 30.934 ( 17.327 -6.129 0.000) 18.379 31.491 ( -11.285 9.918 0.000) 15.024 31.491 ( -9.918 11.285 0.000) 15.024 ======================= 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| 0.965 ( 0.000 10.796 23.359) 25.733 1.936 ( 0.000 28.466 30.464) 41.694 2.865 ( 0.000 47.259 28.814) 55.350 3.724 ( 0.000 13.551 0.892) 13.580 4.141 ( 0.000 12.939 0.029) 12.939 4.205 ( 0.000 11.962 -0.461) 11.971 4.315 ( 0.000 -5.332 12.034) 13.163 5.350 ( -0.000 3.055 -14.304) 14.626 5.401 ( -0.000 -1.780 -1.016) 2.050 6.042 ( 0.000 0.463 9.646) 9.658 6.531 ( 0.000 -3.406 2.267) 4.092 6.639 ( -0.000 4.432 -36.651) 36.918 8.395 ( -0.000 -9.988 5.701) 11.501 8.709 ( -0.000 -4.825 -3.227) 5.805 8.773 ( 0.000 0.594 -0.153) 0.614 9.187 ( 0.000 -10.169 23.065) 25.207 9.411 ( 0.000 1.136 4.468) 4.610 9.882 ( 0.000 3.426 2.229) 4.088 10.133 ( -0.000 -19.479 9.126) 21.511 11.561 ( -0.000 -9.916 -3.112) 10.393 14.155 ( -0.000 9.856 -7.222) 12.219 14.860 ( 0.000 -0.553 2.689) 2.745 15.496 ( 0.000 13.164 -5.186) 14.149 15.674 ( -0.000 -9.906 -12.374) 15.851 16.299 ( -0.000 -10.214 2.793) 10.589 16.466 ( -0.000 1.244 -3.507) 3.721 18.422 ( 0.000 -3.941 14.693) 15.212 18.871 ( 0.000 -0.834 13.949) 13.974 28.492 ( -0.000 -2.280 1.210) 2.581 28.759 ( -0.000 -3.751 -5.893) 6.986 28.897 ( 0.000 -2.097 3.759) 4.304 29.598 ( -0.000 -2.751 0.215) 2.760 29.687 ( -0.000 3.023 -3.117) 4.342 30.301 ( -0.000 20.437 -39.536) 44.506 30.991 ( -0.000 3.941 -3.678) 5.390 33.131 ( 0.000 -22.600 40.092) 46.023 ======================= 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| 1.752 ( 42.697 9.563 9.561) 44.787 2.595 ( 10.590 22.368 25.992) 35.890 3.790 ( 0.498 37.759 15.265) 40.731 4.046 ( -0.743 2.290 0.451) 2.449 4.135 ( 0.982 2.684 7.970) 8.466 4.374 ( 2.553 -3.416 2.212) 4.804 4.516 ( 4.907 15.714 0.030) 16.462 5.389 ( 4.153 0.389 0.679) 4.226 5.443 ( 1.312 1.905 -12.870) 13.076 5.936 ( -10.251 2.077 4.885) 11.544 6.412 ( -2.859 -5.623 1.706) 6.535 6.618 ( 0.904 -8.430 -21.372) 22.992 8.250 ( -2.647 -0.314 8.652) 9.053 8.552 ( -3.278 -4.946 -2.708) 6.522 8.802 ( 1.083 1.791 0.906) 2.280 9.049 ( -0.457 -1.480 9.121) 9.251 9.475 ( 1.807 -3.188 5.643) 6.729 9.714 ( -1.769 -15.290 6.972) 16.897 10.016 ( 4.249 5.742 0.530) 7.163 11.268 ( -4.700 -13.169 -2.145) 14.146 14.432 ( 4.397 11.323 -8.890) 15.053 14.911 ( 5.669 -0.167 1.482) 5.862 15.406 ( -0.880 -12.992 -6.100) 14.380 15.704 ( -3.224 6.022 -7.792) 10.362 16.064 ( -3.133 -4.578 5.470) 7.791 16.465 ( -3.233 1.045 -2.927) 4.484 18.416 ( 0.475 1.587 7.961) 8.132 18.785 ( -5.628 -0.598 13.253) 14.411 28.443 ( -1.179 -0.650 -0.276) 1.374 28.653 ( -2.295 -3.741 -5.720) 7.209 28.870 ( 1.837 -1.708 4.552) 5.197 29.356 ( -8.533 -5.091 3.551) 10.552 29.970 ( 14.559 2.833 -5.503) 15.820 30.652 ( 6.149 5.846 -29.069) 30.281 31.113 ( 2.985 3.836 -5.995) 7.718 32.674 ( -12.019 -8.286 32.400) 35.537 ======================= 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| 2.832 ( 38.464 9.560 2.202) 39.696 3.234 ( 16.378 10.202 19.053) 27.117 3.663 ( -10.328 -13.031 8.750) 18.789 3.946 ( -3.528 -24.762 7.774) 26.192 4.428 ( 0.526 16.771 1.959) 16.893 4.553 ( 6.398 7.160 8.016) 12.508 4.913 ( 1.329 15.787 -1.969) 15.965 5.320 ( -12.175 -2.430 -2.794) 12.725 5.658 ( 9.035 7.798 -5.584) 13.176 5.853 ( -3.117 3.913 -11.237) 12.300 6.166 ( -4.236 -10.296 0.176) 11.134 6.411 ( -4.739 -3.578 3.014) 6.659 8.267 ( 0.153 3.779 4.901) 6.191 8.393 ( -3.438 -3.630 0.441) 5.019 8.922 ( 4.053 3.317 -0.595) 5.271 9.062 ( 0.208 1.685 -0.871) 1.908 9.345 ( -2.593 -4.519 8.318) 9.815 9.407 ( -2.568 -8.364 8.112) 11.932 10.357 ( 12.272 7.785 -1.749) 14.638 10.852 ( -7.881 -13.207 -0.114) 15.380 14.745 ( 6.864 6.284 -8.046) 12.302 15.019 ( 0.381 -4.024 -9.198) 10.047 15.214 ( 7.846 -3.225 3.273) 9.093 15.512 ( -5.966 -9.902 -3.452) 12.065 16.123 ( -1.707 9.506 -0.682) 9.682 16.370 ( -7.716 1.655 0.654) 7.919 18.470 ( 0.670 1.776 6.032) 6.324 18.661 ( -5.885 1.397 12.250) 13.662 28.432 ( 0.145 0.580 -3.718) 3.766 28.537 ( -2.780 -1.466 -4.345) 5.362 28.923 ( 4.286 0.847 5.924) 7.360 29.099 ( -4.994 -5.499 6.043) 9.576 30.304 ( 12.854 -1.043 -13.559) 18.712 30.778 ( 7.086 -6.234 -15.943) 18.528 31.226 ( 1.978 1.209 -6.948) 7.324 32.350 ( -15.043 5.847 27.605) 31.977 ======================= 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| 1.653 ( 0.000 7.799 23.518) 24.777 3.061 ( 0.000 22.991 25.313) 34.195 3.837 ( -0.000 5.918 -10.979) 12.472 4.099 ( 0.000 11.366 8.532) 14.212 4.418 ( 0.000 1.837 6.534) 6.788 4.485 ( 0.000 16.018 1.874) 16.128 4.587 ( 0.000 7.555 28.113) 29.110 5.162 ( -0.000 3.545 -8.681) 9.377 5.421 ( 0.000 -0.232 6.105) 6.109 6.072 ( -0.000 -4.406 -18.760) 19.271 6.195 ( 0.000 0.205 2.267) 2.276 6.532 ( 0.000 -2.395 4.907) 5.461 8.328 ( -0.000 -0.612 -2.530) 2.603 8.600 ( 0.000 -1.508 1.285) 1.981 8.784 ( 0.000 0.809 -0.228) 0.840 9.237 ( -0.000 -9.793 4.561) 10.803 9.592 ( 0.000 2.332 8.849) 9.151 9.850 ( -0.000 -16.724 2.069) 16.851 9.990 ( 0.000 2.870 0.948) 3.023 11.257 ( -0.000 -11.151 -3.563) 11.706 14.209 ( -0.000 9.652 -7.324) 12.116 14.919 ( 0.000 -0.713 4.033) 4.096 15.180 ( -0.000 -8.343 -14.553) 16.774 15.648 ( 0.000 4.977 -1.281) 5.139 16.147 ( -0.000 -5.659 0.732) 5.707 16.403 ( -0.000 1.662 -5.248) 5.505 18.616 ( 0.000 -1.806 10.347) 10.503 19.167 ( 0.000 -0.680 14.537) 14.553 28.477 ( -0.000 -1.900 0.354) 1.933 28.581 ( -0.000 -2.019 -3.121) 3.717 28.950 ( 0.000 -2.780 6.060) 6.668 29.546 ( -0.000 -4.365 1.530) 4.626 29.669 ( -0.000 3.996 -5.573) 6.857 29.993 ( -0.000 11.223 -24.020) 26.513 30.966 ( -0.000 1.245 -4.011) 4.200 33.387 ( 0.000 -11.279 21.643) 24.406 ======================= 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| 2.203 ( 32.925 7.056 15.452) 37.049 3.476 ( 4.128 10.551 20.380) 23.318 3.903 ( -3.604 -15.533 -0.629) 15.958 4.028 ( 5.175 -3.966 -4.115) 7.710 4.346 ( 1.858 -4.770 1.836) 5.439 4.818 ( 1.131 13.207 -3.167) 13.628 4.914 ( 1.384 15.019 28.474) 32.222 5.289 ( 1.939 5.448 -7.357) 9.358 5.493 ( 2.347 5.178 2.630) 6.264 5.814 ( -11.615 -2.853 -10.739) 16.074 6.182 ( 0.055 -6.784 -1.727) 7.001 6.534 ( 0.349 2.104 5.794) 6.174 8.336 ( 0.952 -0.438 -2.336) 2.560 8.476 ( -6.625 -0.932 1.965) 6.973 8.873 ( 3.929 2.404 1.667) 4.898 9.091 ( -0.639 -2.760 1.434) 3.175 9.564 ( -0.727 -7.820 6.831) 10.409 9.603 ( -1.807 -2.304 8.885) 9.355 10.117 ( 6.552 3.354 -2.130) 7.662 10.982 ( -4.371 -9.954 0.475) 10.882 14.446 ( 3.187 8.951 -10.571) 14.213 14.887 ( -1.923 -4.068 -3.431) 5.658 15.061 ( 5.599 -4.061 -3.898) 7.939 15.546 ( -2.054 -10.180 -0.078) 10.385 16.149 ( -2.358 6.105 -1.432) 6.700 16.432 ( -1.027 2.037 -3.585) 4.249 18.621 ( 0.486 1.119 8.878) 8.962 19.092 ( -6.022 0.864 14.423) 15.654 28.414 ( -2.831 -0.375 -1.507) 3.229 28.519 ( -3.436 0.095 -2.180) 4.070 28.960 ( 5.282 -1.425 6.893) 8.800 29.329 ( -5.446 -6.320 4.645) 9.549 29.860 ( 7.180 1.961 -9.227) 11.854 30.210 ( 5.749 2.560 -21.657) 22.553 31.029 ( 6.318 -2.624 -3.933) 7.891 33.154 ( -10.824 1.058 21.818) 24.378 ======================= 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| 3.088 ( 16.741 -16.740 8.076) 25.014 3.104 ( 15.043 -15.044 7.966) 22.717 3.871 ( 4.300 -4.300 26.741) 27.424 3.877 ( -2.890 2.889 -5.723) 7.032 4.409 ( 4.113 -4.113 -11.106) 12.537 4.991 ( -3.623 3.623 -6.972) 8.652 5.080 ( 0.431 -0.431 27.768) 27.775 5.385 ( -7.239 7.239 1.093) 10.295 5.606 ( -3.756 3.756 -14.029) 15.001 5.657 ( -4.944 4.944 -4.584) 8.360 6.039 ( 3.910 -3.910 2.887) 6.238 6.567 ( -2.010 2.010 6.288) 6.900 8.345 ( 0.109 -0.109 -0.086) 0.177 8.381 ( -0.944 0.944 -1.106) 1.733 8.947 ( 0.417 -0.417 -0.023) 0.590 9.082 ( 0.613 -0.613 2.161) 2.329 9.497 ( -0.527 0.527 9.354) 9.384 9.507 ( -0.660 0.660 8.628) 8.678 10.282 ( 6.174 -6.174 -6.303) 10.768 10.778 ( -0.934 0.934 5.523) 5.678 14.645 ( 0.841 -0.841 -15.649) 15.694 14.735 ( -1.067 1.067 -2.481) 2.904 15.188 ( 3.559 -3.559 -6.197) 7.984 15.314 ( 6.385 -6.385 6.896) 11.362 16.199 ( -5.424 5.424 -4.429) 8.858 16.442 ( -2.331 2.331 -0.974) 3.437 18.646 ( -0.053 0.053 8.809) 8.809 19.024 ( -5.232 5.232 13.855) 15.707 28.377 ( -1.934 1.934 -2.053) 3.420 28.479 ( -2.287 2.287 -2.737) 4.237 29.071 ( 2.992 -2.992 7.499) 8.610 29.136 ( 2.077 -2.077 6.538) 7.167 29.965 ( 2.356 -2.356 -13.398) 13.806 30.299 ( 4.645 -4.645 -18.204) 19.353 31.074 ( 6.975 -6.975 -2.896) 10.281 33.042 ( -11.072 11.072 21.177) 26.337 ======================= 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| 2.216 ( 0.000 4.522 16.620) 17.224 3.590 ( -0.000 0.802 -15.873) 15.893 3.779 ( 0.000 0.968 6.907) 6.974 4.045 ( -0.000 -11.316 3.426) 11.823 4.414 ( 0.000 -5.651 6.178) 8.372 4.709 ( -0.000 5.025 -4.860) 6.990 5.146 ( -0.000 6.509 -3.805) 7.539 5.403 ( 0.000 8.531 16.033) 18.161 5.642 ( 0.000 2.777 10.718) 11.072 5.744 ( -0.000 -0.672 -6.614) 6.648 6.157 ( -0.000 -3.363 -0.176) 3.368 6.632 ( 0.000 2.217 3.348) 4.015 8.237 ( -0.000 -0.448 -3.780) 3.806 8.638 ( -0.000 -1.918 0.602) 2.010 8.794 ( -0.000 0.793 -0.465) 0.919 9.114 ( -0.000 -2.380 0.694) 2.479 9.669 ( 0.000 -3.392 3.775) 5.075 9.825 ( 0.000 1.421 8.348) 8.468 9.994 ( -0.000 -1.111 -3.207) 3.394 11.051 ( -0.000 -4.374 1.784) 4.724 14.215 ( -0.000 5.109 -7.688) 9.231 14.824 ( -0.000 -3.204 -6.165) 6.948 14.986 ( 0.000 -0.547 3.404) 3.447 15.594 ( -0.000 -9.512 2.212) 9.765 16.144 ( 0.000 4.767 -1.657) 5.046 16.328 ( -0.000 1.304 -4.717) 4.894 18.783 ( 0.000 1.140 6.422) 6.523 19.405 ( 0.000 0.205 8.301) 8.303 28.430 ( -0.000 -0.429 -0.080) 0.437 28.571 ( 0.000 1.551 0.278) 1.575 29.027 ( 0.000 -2.640 6.588) 7.097 29.470 ( -0.000 -6.572 1.916) 6.845 29.619 ( -0.000 3.639 -6.877) 7.780 29.760 ( -0.000 4.527 -13.656) 14.387 30.872 ( -0.000 -3.714 -2.449) 4.448 33.629 ( 0.000 1.440 12.143) 12.228 ======================= 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| 2.613 ( 27.251 3.461 11.127) 29.638 3.330 ( -1.555 -32.574 5.325) 33.043 3.638 ( 2.298 0.075 -13.794) 13.984 3.974 ( 5.969 -7.504 -11.004) 14.596 4.372 ( 0.807 0.139 21.535) 21.550 4.774 ( 2.204 -0.698 -11.755) 11.980 5.333 ( 0.858 9.758 -7.358) 12.251 5.550 ( -2.627 1.438 -2.324) 3.791 5.636 ( -1.710 -0.913 14.064) 14.197 5.724 ( -3.493 7.099 2.139) 8.196 6.068 ( -0.224 -4.477 2.362) 5.067 6.688 ( -0.579 2.739 2.949) 4.066 8.267 ( 1.980 1.597 -3.210) 4.095 8.441 ( -7.770 -2.050 -0.853) 8.081 8.896 ( 3.864 -0.626 -1.030) 4.048 9.112 ( 2.228 -1.181 4.688) 5.323 9.676 ( -0.941 4.411 7.454) 8.712 9.779 ( -4.967 0.022 7.299) 8.829 10.019 ( 6.296 -4.254 -4.186) 8.675 10.971 ( -3.020 0.470 7.331) 7.942 14.319 ( 1.493 2.085 -11.442) 11.726 14.757 ( -2.610 0.329 -1.147) 2.870 15.025 ( 3.839 -0.555 0.783) 3.957 15.360 ( 2.134 -11.556 4.323) 12.521 16.211 ( -3.692 4.793 -3.209) 6.849 16.384 ( 1.641 1.038 -4.478) 4.881 18.820 ( 0.036 1.555 7.432) 7.593 19.370 ( -4.884 2.798 7.798) 9.618 28.429 ( -2.704 3.553 0.824) 4.540 28.528 ( -5.576 1.795 0.070) 5.859 29.080 ( 7.656 -0.822 6.478) 10.062 29.272 ( -1.691 -8.359 4.339) 9.568 29.698 ( 0.479 1.719 -9.179) 9.350 29.870 ( 4.572 -0.569 -13.118) 13.904 30.847 ( 7.226 -7.043 -3.032) 10.536 33.632 ( -9.015 8.550 14.186) 18.858 ======================= 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| 2.846 ( -16.104 16.104 18.291) 29.211 3.172 ( -20.377 20.377 12.954) 31.595 3.742 ( -6.085 6.085 -5.420) 10.170 4.101 ( -4.768 4.768 -7.807) 10.316 4.505 ( -7.968 7.968 6.861) 13.192 4.607 ( 2.333 -2.333 4.595) 5.657 5.036 ( -6.758 6.758 19.570) 21.779 5.232 ( -2.865 2.865 13.162) 13.771 5.536 ( -2.564 2.564 7.033) 7.913 5.692 ( 9.891 -9.891 -5.129) 14.899 6.253 ( -1.958 1.958 -4.081) 4.932 6.614 ( 2.626 -2.626 4.061) 5.503 8.317 ( -0.781 0.781 -5.311) 5.425 8.357 ( 3.022 -3.022 -0.504) 4.303 8.866 ( -1.091 1.091 1.728) 2.316 9.315 ( 6.546 -6.546 0.141) 9.259 9.755 ( 4.793 -4.793 2.934) 7.385 9.866 ( -1.850 1.850 -4.845) 5.506 10.096 ( -1.031 1.031 -0.900) 1.713 11.157 ( 7.578 -7.578 -6.181) 12.372 14.129 ( -4.705 4.705 -0.030) 6.654 14.855 ( 4.063 -4.063 -8.004) 9.853 15.149 ( -1.996 1.996 -3.780) 4.718 15.451 ( -1.974 1.974 0.314) 2.810 16.255 ( 0.525 -0.525 -2.747) 2.845 16.302 ( -0.245 0.245 0.320) 0.471 18.853 ( 2.445 -2.445 6.129) 7.037 19.220 ( 5.087 -5.087 8.649) 11.251 28.404 ( 3.606 -3.606 -0.025) 5.100 28.436 ( 4.592 -4.592 -3.148) 7.217 29.203 ( -0.737 0.737 6.384) 6.468 29.369 ( 0.112 -0.112 -1.250) 1.260 29.654 ( -5.426 5.426 -8.432) 11.401 29.773 ( -4.336 4.336 -6.040) 8.607 31.170 ( -14.038 14.038 -2.123) 19.965 33.485 ( 17.960 -17.960 8.021) 26.636 ======================= 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| 2.382 ( -0.000 -0.620 -7.909) 7.934 3.265 ( -0.000 -29.669 -12.732) 32.286 3.413 ( 0.000 1.508 0.493) 1.587 3.858 ( -0.000 -13.875 3.918) 14.418 4.493 ( -0.000 -7.503 -11.293) 13.558 4.682 ( 0.000 7.732 6.668) 10.210 5.170 ( -0.000 4.951 -7.022) 8.592 5.496 ( -0.000 -7.913 -5.734) 9.771 5.620 ( -0.000 -5.461 -14.400) 15.401 5.844 ( 0.000 9.745 4.570) 10.763 6.126 ( 0.000 -2.101 2.952) 3.623 6.719 ( 0.000 3.042 -0.627) 3.105 8.206 ( 0.000 1.665 0.115) 1.669 8.601 ( 0.000 0.246 2.105) 2.120 8.795 ( -0.000 0.628 -0.853) 1.060 9.248 ( 0.000 2.974 11.689) 12.061 9.787 ( -0.000 -5.681 -5.926) 8.209 9.850 ( 0.000 6.183 6.893) 9.260 9.993 ( 0.000 0.750 3.146) 3.234 11.168 ( 0.000 3.868 8.021) 8.905 14.122 ( -0.000 1.634 -6.197) 6.409 14.810 ( 0.000 1.884 4.900) 5.250 15.027 ( 0.000 -0.085 0.875) 0.879 15.410 ( -0.000 -12.810 2.649) 13.081 16.213 ( 0.000 3.807 -0.727) 3.876 16.272 ( -0.000 0.306 -1.880) 1.904 18.929 ( 0.000 4.167 2.463) 4.841 19.503 ( 0.000 1.119 -0.423) 1.196 28.493 ( 0.000 3.853 2.316) 4.496 28.612 ( 0.000 2.649 -0.644) 2.726 29.108 ( 0.000 -1.281 4.752) 4.921 29.359 ( -0.000 -8.105 2.442) 8.465 29.539 ( -0.000 1.756 -5.835) 6.094 29.616 ( -0.000 0.078 -5.412) 5.413 30.736 ( -0.000 -7.191 1.204) 7.291 33.946 ( 0.000 10.604 5.803) 12.088 ======================= 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| 2.628 ( 11.587 -11.587 -12.383) 20.539 2.694 ( 14.401 -14.401 -10.028) 22.701 3.492 ( 1.035 -1.035 1.802) 2.322 3.647 ( 7.292 -7.292 2.277) 10.561 4.406 ( 5.869 -5.869 -14.821) 16.987 4.781 ( -4.065 4.065 9.510) 11.113 5.234 ( -1.961 1.961 -12.556) 12.858 5.420 ( 4.174 -4.174 -4.054) 7.161 5.522 ( 4.413 -4.413 -21.295) 22.191 5.955 ( -5.923 5.923 4.153) 9.350 6.095 ( 0.953 -0.953 4.553) 4.748 6.755 ( -1.581 1.581 -0.736) 2.354 8.246 ( -0.286 0.286 -0.218) 0.459 8.549 ( -7.984 7.984 4.146) 12.029 8.849 ( 1.286 -1.286 -1.575) 2.406 9.278 ( 2.227 -2.227 17.440) 17.722 9.714 ( 3.000 -3.000 -5.443) 6.901 9.933 ( -3.337 3.337 3.405) 5.819 9.996 ( -0.057 0.057 5.331) 5.332 11.209 ( -3.024 3.024 9.918) 10.800 14.157 ( -1.517 1.517 -6.838) 7.167 14.827 ( -1.642 1.642 5.589) 6.052 15.040 ( 0.795 -0.795 1.612) 1.965 15.233 ( 7.563 -7.563 2.228) 10.925 16.235 ( -1.946 1.946 -0.745) 2.851 16.299 ( 0.822 -0.822 -2.978) 3.197 18.984 ( -1.921 1.921 4.563) 5.311 19.503 ( -3.009 3.009 -1.236) 4.431 28.576 ( -4.312 4.312 2.788) 6.705 28.579 ( -3.837 3.837 -0.159) 5.428 29.179 ( 3.384 -3.384 3.901) 6.174 29.186 ( 4.217 -4.217 4.165) 7.274 29.566 ( -0.554 0.554 -6.027) 6.077 29.629 ( 2.251 -2.251 -7.296) 7.960 30.668 ( 6.397 -6.397 0.809) 9.082 34.058 ( -8.959 8.959 8.206) 15.096 ======================= 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| 3.299 ( -1.844 30.336 5.479) 30.881 3.557 ( -0.652 7.960 -1.120) 8.065 3.939 ( -18.023 2.228 1.038) 18.190 4.096 ( -1.987 2.012 0.135) 2.831 4.573 ( 1.842 1.580 -2.384) 3.402 4.712 ( -0.625 2.833 3.069) 4.223 5.087 ( 2.300 -0.858 1.385) 2.819 5.401 ( 6.264 -11.233 -1.539) 12.954 5.643 ( -2.053 0.852 -3.125) 3.835 5.736 ( -0.619 0.752 6.820) 6.889 6.247 ( -2.637 5.017 -1.552) 5.876 6.624 ( 1.862 -2.342 0.842) 3.108 8.282 ( -0.935 3.059 -0.021) 3.198 8.332 ( -0.928 -2.991 -0.129) 3.135 8.934 ( -1.800 0.070 1.448) 2.311 9.141 ( 5.059 -2.420 -2.200) 6.024 9.706 ( 0.908 -1.767 -1.512) 2.497 9.741 ( 1.569 -4.941 -1.892) 5.519 10.210 ( -3.581 9.617 1.575) 10.382 10.921 ( 3.350 -8.043 -2.872) 9.174 14.236 ( -1.725 5.580 2.454) 6.335 14.668 ( 1.819 -4.877 -1.790) 5.505 15.125 ( -0.738 4.211 -0.693) 4.331 15.498 ( -0.967 -5.249 0.646) 5.376 16.193 ( -0.706 3.411 -2.498) 4.286 16.341 ( 0.236 1.286 1.591) 2.060 18.876 ( 1.001 1.201 -0.199) 1.576 19.241 ( 1.962 -9.046 0.308) 9.261 28.315 ( 1.867 -3.758 -0.640) 4.244 28.359 ( 1.247 -5.587 0.253) 5.730 29.281 ( 0.085 3.234 -0.040) 3.235 29.372 ( -0.998 -1.273 -0.592) 1.722 29.634 ( -1.600 3.709 0.171) 4.043 29.769 ( -0.276 2.498 1.812) 3.098 31.395 ( -8.709 23.753 -1.356) 25.335 33.262 ( 8.674 -22.218 -0.560) 23.857 ======================= 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| 1.964 ( -0.000 -2.240 -24.967) 25.067 2.267 ( -0.000 -27.906 -22.635) 35.932 3.584 ( 0.000 2.844 7.078) 7.628 3.733 ( 0.000 -8.765 7.020) 11.230 4.030 ( -0.000 -11.099 -12.033) 16.370 4.599 ( -0.000 -6.848 -47.865) 48.353 4.899 ( -0.000 4.658 -6.775) 8.222 5.091 ( -0.000 1.277 -4.815) 4.981 5.276 ( -0.000 -10.199 -5.567) 11.619 6.103 ( 0.000 4.771 3.686) 6.029 6.160 ( 0.000 -0.758 2.150) 2.280 6.728 ( -0.000 1.851 -3.271) 3.758 8.332 ( 0.000 2.348 8.162) 8.493 8.713 ( 0.000 5.820 -0.034) 5.820 8.787 ( -0.000 0.392 -0.967) 1.043 9.559 ( -0.000 -3.789 -5.387) 6.586 9.706 ( 0.000 10.356 15.604) 18.728 10.013 ( -0.000 0.293 -2.320) 2.338 10.087 ( 0.000 -1.572 11.813) 11.917 11.447 ( 0.000 4.058 9.099) 9.963 14.076 ( -0.000 4.084 -3.785) 5.568 15.012 ( -0.000 0.187 -2.377) 2.384 15.056 ( 0.000 1.568 12.976) 13.071 15.177 ( -0.000 -11.555 1.115) 11.608 16.274 ( 0.000 0.232 2.788) 2.798 16.275 ( 0.000 -0.296 2.292) 2.311 19.062 ( 0.000 6.335 -0.093) 6.336 19.429 ( -0.000 1.312 -9.121) 9.215 28.608 ( 0.000 3.584 -1.239) 3.792 28.686 ( 0.000 3.948 2.300) 4.569 29.139 ( -0.000 0.524 -1.916) 1.986 29.241 ( -0.000 -8.202 1.470) 8.332 29.485 ( 0.000 -0.456 0.403) 0.609 29.520 ( -0.000 -3.052 -0.118) 3.054 30.667 ( 0.000 -5.581 5.644) 7.937 34.279 ( 0.000 12.949 2.045) 13.110 ======================= 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| 3.052 ( 7.335 28.770 -14.411) 33.002 3.573 ( 11.500 10.523 -4.421) 16.203 3.932 ( 13.370 7.637 3.074) 15.701 4.116 ( -4.432 -3.055 -0.410) 5.398 4.587 ( -1.289 3.341 -0.722) 3.653 4.649 ( 5.870 3.249 -2.754) 7.252 5.127 ( 1.962 2.411 2.013) 3.703 5.317 ( 4.918 3.455 -23.808) 24.555 5.480 ( -5.983 -11.475 2.961) 13.275 5.607 ( 1.689 -0.583 -6.687) 6.922 6.275 ( -0.706 3.631 1.416) 3.960 6.572 ( -0.612 -2.860 -3.952) 4.917 8.320 ( 0.683 2.421 2.662) 3.663 8.357 ( 0.676 -2.881 1.736) 3.431 8.899 ( 2.473 0.743 -1.765) 3.128 9.168 ( -6.754 -4.295 -0.147) 8.005 9.682 ( -2.045 -4.872 -3.918) 6.578 9.794 ( -6.890 -1.924 2.878) 7.711 10.184 ( 5.683 8.981 -1.064) 10.681 10.990 ( -7.854 -8.428 3.665) 12.089 14.243 ( 5.877 6.091 3.108) 9.017 14.765 ( -4.443 -5.126 7.229) 9.913 15.161 ( -0.480 5.438 2.689) 6.086 15.505 ( 2.481 -4.945 1.429) 5.714 16.197 ( -4.237 2.967 -1.863) 5.497 16.331 ( 2.181 -0.750 0.385) 2.338 18.810 ( -1.270 1.071 -6.371) 6.584 19.153 ( -1.333 -8.828 -7.984) 11.977 28.339 ( -2.434 -3.437 1.502) 4.471 28.377 ( -1.069 -5.124 2.247) 5.696 29.208 ( 0.071 2.764 -6.200) 6.789 29.362 ( -0.773 -2.254 -1.498) 2.815 29.740 ( 2.006 5.384 10.103) 11.622 29.855 ( 4.155 3.172 9.621) 10.949 31.400 ( 5.788 22.308 -0.972) 23.067 33.172 ( -9.725 -22.610 -9.278) 26.303 ======================= 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| 3.699 ( -4.132 4.131 -8.491) 10.307 3.714 ( -2.262 2.262 -3.330) 4.618 3.886 ( -12.028 12.028 0.180) 17.011 4.233 ( 3.140 -3.140 1.014) 4.555 4.552 ( -5.821 5.821 -3.660) 9.010 4.760 ( 3.523 -3.523 1.173) 5.118 5.187 ( 1.590 -1.590 9.870) 10.123 5.219 ( 3.884 -3.884 3.090) 6.302 5.481 ( 0.050 -0.050 -11.129) 11.129 5.564 ( 3.109 -3.109 -18.020) 18.549 6.317 ( -5.768 5.768 -3.475) 8.867 6.532 ( 4.228 -4.228 -3.099) 6.735 8.354 ( -1.111 1.111 1.962) 2.513 8.360 ( -1.005 1.005 1.414) 2.005 8.949 ( -0.277 0.277 0.133) 0.414 9.031 ( 3.584 -3.584 -1.395) 5.257 9.627 ( -0.251 0.251 -2.737) 2.760 9.642 ( 0.097 -0.097 -3.043) 3.046 10.455 ( -6.867 6.867 2.850) 10.121 10.713 ( 5.418 -5.418 -1.059) 7.734 14.455 ( -3.013 3.013 8.004) 9.068 14.585 ( 3.068 -3.068 3.611) 5.645 15.245 ( -4.323 4.323 3.422) 7.006 15.433 ( 3.901 -3.901 2.540) 6.073 16.190 ( -4.127 4.127 -4.596) 7.429 16.347 ( 2.641 -2.641 -1.274) 3.946 18.844 ( -2.107 2.107 -6.355) 7.020 19.007 ( 5.522 -5.522 -7.086) 10.544 28.274 ( 0.654 -0.654 1.975) 2.180 28.310 ( 2.227 -2.227 2.720) 4.162 29.273 ( -0.850 0.850 -4.714) 4.865 29.293 ( 0.085 -0.085 -4.874) 4.876 29.821 ( -3.161 3.161 10.526) 11.436 29.933 ( 1.879 -1.879 12.821) 13.093 31.833 ( -21.283 21.283 -5.650) 30.625 32.702 ( 19.533 -19.533 -8.023) 28.765 ======================= 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| 1.355 ( -0.000 -0.000 -30.325) 30.325 1.355 ( -0.000 -0.000 -30.325) 30.325 3.206 ( -0.000 -0.000 -70.016) 70.016 3.588 ( -0.000 -0.000 -12.249) 12.249 3.791 ( 0.000 0.000 5.052) 5.052 3.791 ( 0.000 0.000 5.052) 5.052 4.779 ( -0.000 -0.000 -16.420) 16.420 5.098 ( 0.000 0.000 5.189) 5.189 5.098 ( 0.000 0.000 5.189) 5.189 6.153 ( -0.000 -0.000 -2.524) 2.524 6.153 ( -0.000 -0.000 -2.524) 2.524 6.669 ( -0.000 -0.000 -3.886) 3.886 8.590 ( 0.000 0.000 12.099) 12.099 8.772 ( -0.000 -0.000 -0.684) 0.684 8.772 ( -0.000 -0.000 -0.684) 0.684 9.429 ( -0.000 -0.000 -3.464) 3.464 9.926 ( -0.000 -0.000 -5.566) 5.566 9.926 ( -0.000 -0.000 -5.566) 5.566 10.540 ( 0.000 0.000 28.988) 28.988 11.663 ( 0.000 0.000 6.954) 6.954 14.084 ( -0.000 -0.000 -2.529) 2.529 14.945 ( -0.000 -0.000 -3.905) 3.905 14.945 ( -0.000 -0.000 -3.905) 3.905 15.476 ( 0.000 0.000 20.716) 20.716 16.349 ( 0.000 0.000 4.720) 4.720 16.349 ( 0.000 0.000 4.720) 4.720 19.158 ( 0.000 0.000 0.055) 0.055 19.188 ( -0.000 -0.000 -14.995) 14.995 28.605 ( -0.000 -0.000 -2.253) 2.253 28.811 ( 0.000 0.000 4.029) 4.029 29.052 ( -0.000 -0.000 -5.960) 5.960 29.052 ( -0.000 -0.000 -5.960) 5.960 29.541 ( 0.000 0.000 4.515) 4.515 29.541 ( 0.000 0.000 4.515) 4.515 30.747 ( 0.000 0.000 7.088) 7.088 34.500 ( 0.000 0.000 1.871) 1.871 ======================= 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| 2.475 ( 19.597 19.597 -16.652) 32.332 2.902 ( 24.282 24.282 -12.429) 36.520 3.728 ( 9.049 9.049 -13.158) 18.355 4.209 ( -2.584 -2.584 0.135) 3.656 4.237 ( 15.409 15.409 -23.671) 32.175 4.474 ( 7.653 7.653 -10.206) 14.876 4.477 ( 3.734 3.734 -5.867) 7.894 5.327 ( 3.060 3.060 10.517) 11.373 5.393 ( 1.597 1.597 -4.126) 4.704 5.772 ( -8.333 -8.333 1.884) 11.934 6.374 ( 0.468 0.468 9.094) 9.118 6.520 ( -3.345 -3.345 -4.579) 6.584 8.333 ( -3.577 -3.577 -2.822) 5.793 8.449 ( -1.124 -1.124 6.535) 6.726 8.832 ( 1.015 1.015 -1.659) 2.194 9.239 ( -5.609 -5.609 -6.562) 10.294 9.662 ( -5.033 -5.033 -5.507) 9.000 9.923 ( 4.997 4.997 0.155) 7.069 10.104 ( -6.130 -6.130 -1.671) 8.829 11.275 ( -8.793 -8.793 5.020) 13.410 14.189 ( 7.289 7.289 5.958) 11.906 14.988 ( -0.605 -0.605 3.208) 3.320 15.297 ( -1.916 -1.916 11.244) 11.566 15.465 ( 3.586 3.586 1.815) 5.386 16.258 ( -4.198 -4.198 -3.226) 6.757 16.330 ( -1.302 -1.302 2.905) 3.440 18.660 ( -2.269 -2.269 -11.862) 12.288 18.982 ( -4.367 -4.367 -13.542) 14.884 28.413 ( -2.525 -2.525 0.857) 3.673 28.527 ( -4.042 -4.042 5.812) 8.152 29.050 ( 0.576 0.576 -7.662) 7.705 29.367 ( -3.227 -3.227 -1.643) 4.850 29.947 ( 6.796 6.796 9.785) 13.716 29.970 ( 8.843 8.843 22.531) 25.770 31.195 ( 10.635 10.635 0.108) 15.040 33.190 ( -19.181 -19.181 -20.949) 34.274 ======================= 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| 3.248 ( 16.905 16.905 -11.994) 26.748 3.781 ( 11.550 11.550 -2.629) 16.544 3.862 ( -5.996 -5.996 -12.599) 15.187 4.097 ( 5.809 5.809 0.589) 8.237 4.569 ( -1.405 -1.405 -12.027) 12.190 4.655 ( -0.665 -0.665 -3.242) 3.376 4.844 ( 12.714 12.714 -18.016) 25.453 5.253 ( -7.646 -7.646 -6.095) 12.413 5.456 ( 2.612 2.612 14.381) 14.848 5.530 ( -2.362 -2.362 8.454) 9.090 6.339 ( -0.864 -0.864 -0.387) 1.282 6.382 ( -2.804 -2.804 -6.506) 7.619 8.318 ( 2.032 2.032 -3.178) 4.285 8.407 ( -1.491 -1.491 0.679) 2.215 8.907 ( 2.685 2.685 0.190) 3.801 9.042 ( -3.877 -3.877 -0.994) 5.572 9.515 ( -0.685 -0.685 -6.564) 6.635 9.670 ( -7.624 -7.624 -5.465) 12.087 10.391 ( 11.042 11.042 0.704) 15.632 10.857 ( -11.063 -11.063 2.979) 15.926 14.528 ( 8.371 8.371 9.763) 15.345 14.839 ( -6.204 -6.204 10.925) 14.012 15.337 ( 3.407 3.407 2.888) 5.617 15.488 ( -2.559 -2.559 3.963) 5.367 16.156 ( 0.345 0.345 -6.949) 6.966 16.242 ( -2.731 -2.731 -1.656) 4.202 18.665 ( 2.007 2.007 -10.176) 10.564 18.798 ( -4.159 -4.159 -11.481) 12.900 28.349 ( -0.381 -0.381 3.584) 3.624 28.389 ( -2.319 -2.319 5.702) 6.577 29.108 ( 2.257 2.257 -7.602) 8.245 29.228 ( -3.335 -3.335 -5.753) 7.439 30.170 ( 3.399 3.399 16.692) 17.371 30.198 ( 2.265 2.265 22.084) 22.315 31.734 ( 15.194 15.194 -9.239) 23.389 32.424 ( -17.817 -17.817 -17.415) 30.629 ======================= 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| 0.674 ( 0.000 15.704 -0.000) 15.704 1.507 ( 0.000 33.967 -0.000) 33.967 2.581 ( 0.000 55.896 -0.000) 55.896 3.710 ( 0.000 16.091 -0.000) 16.091 4.143 ( 0.000 12.500 -0.000) 12.500 4.179 ( -0.000 -5.277 0.000) 5.277 4.211 ( 0.000 11.922 -0.000) 11.922 5.406 ( -0.000 -4.128 0.000) 4.128 5.579 ( 0.000 6.488 -0.000) 6.488 5.866 ( -0.000 -2.718 0.000) 2.718 6.507 ( -0.000 -3.355 0.000) 3.355 7.420 ( -0.000 -16.248 0.000) 16.248 8.060 ( -0.000 -0.991 0.000) 0.991 8.749 ( -0.000 -5.837 0.000) 5.837 8.776 ( 0.000 0.733 -0.000) 0.733 8.814 ( 0.000 2.918 -0.000) 2.918 9.361 ( 0.000 0.058 -0.000) 0.058 9.859 ( 0.000 4.292 -0.000) 4.292 10.011 ( -0.000 -15.281 0.000) 15.281 11.594 ( -0.000 -10.234 0.000) 10.234 14.255 ( 0.000 10.478 -0.000) 10.478 14.831 ( -0.000 -0.532 0.000) 0.532 15.601 ( 0.000 11.821 -0.000) 11.821 15.778 ( -0.000 -14.050 0.000) 14.050 16.247 ( -0.000 -9.254 0.000) 9.254 16.504 ( 0.000 1.227 -0.000) 1.227 18.238 ( 0.000 4.052 -0.000) 4.052 18.705 ( -0.000 -0.779 0.000) 0.779 28.479 ( -0.000 -2.254 0.000) 2.254 28.832 ( -0.000 -3.852 0.000) 3.852 28.857 ( -0.000 -2.007 0.000) 2.007 29.592 ( -0.000 -4.395 0.000) 4.395 29.720 ( 0.000 3.068 -0.000) 3.068 30.910 ( -0.000 -1.158 0.000) 1.158 31.134 ( 0.000 11.291 -0.000) 11.291 32.413 ( -0.000 -7.300 0.000) 7.300 ======================= 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| 1.666 ( 50.855 8.624 0.000) 51.581 2.267 ( 9.310 27.404 -0.000) 28.942 3.607 ( 0.653 37.361 -0.000) 37.366 3.991 ( -6.797 -1.863 -0.000) 7.047 4.110 ( 6.365 13.533 -0.000) 14.955 4.353 ( 2.176 -5.603 0.000) 6.011 4.517 ( 5.194 15.630 -0.000) 16.471 5.382 ( 5.890 0.407 0.000) 5.904 5.707 ( -8.825 -3.716 -0.000) 9.576 5.750 ( 0.149 9.563 -0.000) 9.564 6.388 ( -2.923 -5.631 0.000) 6.345 6.961 ( -6.136 -20.071 0.000) 20.988 8.082 ( 0.081 3.511 -0.000) 3.512 8.586 ( -2.952 -6.366 0.000) 7.017 8.791 ( 0.421 2.452 -0.000) 2.488 8.926 ( 2.595 4.177 -0.000) 4.917 9.411 ( 2.497 -3.501 0.000) 4.300 9.630 ( -3.104 -14.715 0.000) 15.039 10.011 ( 4.526 6.700 -0.000) 8.086 11.291 ( -4.681 -13.831 0.000) 14.601 14.542 ( 4.722 11.096 -0.000) 12.059 14.895 ( 6.807 0.391 0.000) 6.819 15.451 ( -0.550 -16.020 0.000) 16.029 15.853 ( -1.659 14.481 -0.000) 14.575 15.955 ( -7.375 -9.936 0.000) 12.374 16.500 ( -3.514 0.469 -0.000) 3.545 18.328 ( 0.606 3.695 -0.000) 3.744 18.629 ( -4.660 -0.872 -0.000) 4.741 28.447 ( 0.059 -0.325 0.000) 0.330 28.725 ( -1.778 -4.482 0.000) 4.822 28.821 ( 0.967 -1.673 0.000) 1.932 29.309 ( -9.486 -6.146 -0.000) 11.303 30.029 ( 17.097 3.109 0.000) 17.378 30.939 ( 7.572 -6.449 0.000) 9.946 31.386 ( -1.500 13.398 -0.000) 13.482 32.144 ( -11.307 -5.278 -0.000) 12.478 ======================= 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| 2.864 ( 48.244 5.378 0.000) 48.543 2.965 ( 10.407 19.625 -0.000) 22.214 3.533 ( -12.119 -9.359 -0.000) 15.312 3.858 ( -2.544 -34.712 0.000) 34.805 4.387 ( -0.151 22.003 -0.000) 22.004 4.514 ( 4.821 5.310 -0.000) 7.172 4.933 ( 1.336 18.061 -0.000) 18.111 5.359 ( -15.722 -4.624 -0.000) 16.388 5.719 ( 12.806 9.632 0.000) 16.024 5.988 ( 3.106 11.255 -0.000) 11.676 6.139 ( -6.848 -9.099 0.000) 11.388 6.404 ( -9.972 -15.766 0.000) 18.655 8.202 ( 1.800 5.829 -0.000) 6.100 8.385 ( -4.924 -4.783 -0.000) 6.865 8.937 ( 6.784 4.577 0.000) 8.183 9.090 ( 3.344 5.896 -0.000) 6.778 9.229 ( -5.102 -10.070 0.000) 11.288 9.309 ( -4.703 -7.165 0.000) 8.570 10.376 ( 12.724 9.306 0.000) 15.764 10.854 ( -7.952 -15.084 0.000) 17.052 14.843 ( 8.639 4.391 0.000) 9.691 15.123 ( -1.048 -13.628 0.000) 13.669 15.160 ( 10.835 7.076 0.000) 12.941 15.565 ( -9.477 -10.455 0.000) 14.111 16.125 ( -0.732 13.719 -0.000) 13.739 16.365 ( -9.526 -0.094 -0.000) 9.527 18.413 ( 0.351 3.792 -0.000) 3.808 18.511 ( -4.831 -0.554 -0.000) 4.863 28.482 ( 1.777 1.892 -0.000) 2.596 28.589 ( -2.684 -3.661 0.000) 4.539 28.856 ( 3.558 1.087 0.000) 3.721 29.022 ( -5.530 -5.822 0.000) 8.030 30.480 ( 21.087 0.747 0.000) 21.100 30.848 ( 5.557 -17.145 0.000) 18.023 31.605 ( -4.548 13.993 -0.000) 14.713 31.821 ( -15.337 2.402 -0.000) 15.524 ======================= 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| 1.200 ( 0.000 11.555 18.414) 21.739 2.489 ( 0.000 24.870 26.527) 36.362 3.788 ( 0.000 39.736 16.504) 43.028 3.996 ( 0.000 11.616 -4.420) 12.429 4.177 ( 0.000 -7.736 10.774) 13.263 4.347 ( 0.000 -2.185 1.921) 2.910 4.462 ( 0.000 18.037 0.472) 18.043 5.342 ( 0.000 -1.343 2.084) 2.479 5.425 ( -0.000 4.011 -15.897) 16.395 6.068 ( 0.000 2.048 10.363) 10.563 6.446 ( 0.000 -4.491 2.803) 5.294 6.583 ( -0.000 -8.689 -29.252) 30.515 8.280 ( 0.000 -1.247 8.461) 8.552 8.597 ( -0.000 -5.666 -1.033) 5.760 8.791 ( 0.000 1.120 -0.390) 1.186 9.055 ( 0.000 -3.134 11.888) 12.294 9.427 ( 0.000 0.401 6.255) 6.268 9.745 ( -0.000 -17.581 6.070) 18.600 9.972 ( 0.000 5.058 0.649) 5.100 11.317 ( -0.000 -13.337 -2.124) 13.505 14.387 ( -0.000 12.073 -8.682) 14.870 14.847 ( 0.000 -0.714 2.657) 2.751 15.415 ( -0.000 -13.650 -5.793) 14.829 15.741 ( -0.000 7.133 -8.300) 10.944 16.099 ( 0.000 -6.017 3.740) 7.084 16.498 ( -0.000 1.786 -3.505) 3.934 18.411 ( 0.000 1.587 8.103) 8.257 18.851 ( 0.000 -0.986 14.022) 14.056 28.458 ( 0.000 -0.892 1.003) 1.342 28.678 ( -0.000 -3.865 -5.200) 6.479 28.848 ( 0.000 -2.593 3.577) 4.419 29.497 ( -0.000 -7.064 2.829) 7.609 29.763 ( -0.000 4.350 -3.267) 5.440 30.575 ( -0.000 5.929 -27.772) 28.398 31.089 ( -0.000 6.310 -10.391) 12.157 32.805 ( 0.000 -9.772 33.348) 34.750 ======================= 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| 1.938 ( 41.202 8.344 9.112) 43.015 3.016 ( 6.495 17.547 19.782) 27.229 3.836 ( -5.280 -22.518 4.638) 23.589 4.033 ( -4.973 -12.551 9.887) 16.734 4.325 ( 9.115 5.601 -1.292) 10.777 4.459 ( 0.654 20.560 9.052) 22.474 4.884 ( 1.250 18.992 -2.110) 19.149 5.483 ( -3.429 2.440 -10.405) 11.224 5.489 ( 6.276 8.121 -1.161) 10.329 5.983 ( -8.752 1.655 -2.251) 9.188 6.257 ( -4.128 -10.029 -3.275) 11.329 6.446 ( 1.776 -5.371 -1.460) 5.842 8.288 ( -1.469 2.913 6.713) 7.463 8.456 ( -2.745 -3.862 -0.588) 4.774 8.850 ( 2.631 2.637 0.496) 3.758 9.053 ( 0.560 1.632 1.840) 2.522 9.403 ( -2.377 -7.902 6.994) 10.817 9.435 ( -0.023 -5.924 7.011) 9.179 10.152 ( 6.905 6.307 -1.163) 9.424 10.979 ( -4.285 -14.233 -0.095) 14.864 14.649 ( 2.226 8.851 -7.842) 12.033 14.920 ( 6.995 1.401 -1.023) 7.207 15.135 ( 0.758 -12.174 -1.272) 12.264 15.623 ( -4.235 -10.510 -6.968) 13.303 16.163 ( -1.774 10.590 0.258) 10.741 16.496 ( -4.129 1.805 -2.318) 5.068 18.460 ( 0.284 2.356 5.571) 6.055 18.780 ( -4.914 0.333 13.887) 14.734 28.443 ( -0.959 0.587 -1.146) 1.605 28.588 ( -1.921 -2.303 -3.842) 4.874 28.837 ( 3.673 -1.420 4.529) 6.001 29.221 ( -6.439 -8.017 5.122) 11.487 30.023 ( 12.872 2.554 -5.967) 14.415 30.622 ( 6.059 -7.876 -13.655) 16.888 31.238 ( -1.425 7.735 -19.406) 20.939 32.607 ( -9.130 1.230 30.058) 31.438 ======================= 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| 2.961 ( 18.376 -18.376 3.399) 26.209 3.011 ( 17.908 -17.908 0.912) 25.342 3.381 ( 2.576 -2.576 17.161) 17.544 3.758 ( -5.075 5.075 18.567) 19.906 4.571 ( -0.184 0.184 -4.242) 4.250 4.636 ( 1.205 -1.205 8.132) 8.308 5.181 ( -7.050 7.050 -8.149) 12.877 5.366 ( -8.570 8.570 1.194) 12.178 5.786 ( -1.218 1.218 -6.921) 7.132 5.909 ( -2.400 2.400 -14.470) 14.863 5.981 ( 3.606 -3.606 2.857) 5.846 6.406 ( -1.425 1.425 9.092) 9.313 8.322 ( -0.816 0.816 1.529) 1.916 8.364 ( -1.533 1.533 2.384) 3.222 8.959 ( 0.378 -0.378 -1.737) 1.818 9.058 ( 1.823 -1.823 0.193) 2.586 9.297 ( -0.821 0.821 8.804) 8.881 9.332 ( 0.124 -0.124 7.739) 7.741 10.416 ( 5.064 -5.064 -6.485) 9.662 10.665 ( 1.474 -1.474 5.502) 5.884 14.799 ( 1.342 -1.342 -3.793) 4.241 14.917 ( 2.680 -2.680 -6.391) 7.431 15.220 ( 3.879 -3.879 -1.021) 5.580 15.315 ( 3.108 -3.108 -4.657) 6.404 16.298 ( -6.326 6.326 -4.655) 10.085 16.436 ( -4.638 4.638 1.559) 6.742 18.495 ( -0.635 0.635 4.533) 4.621 18.720 ( -4.014 4.014 14.035) 15.140 28.443 ( -0.591 0.591 -4.112) 4.196 28.535 ( -1.029 1.029 -2.044) 2.509 28.928 ( 2.746 -2.746 5.322) 6.588 28.998 ( 1.707 -1.707 6.402) 6.842 30.244 ( 5.252 -5.252 -12.898) 14.883 30.553 ( 11.719 -11.719 -3.163) 16.873 31.307 ( -4.981 4.981 -21.669) 22.785 32.521 ( -9.258 9.258 28.624) 31.477 ======================= 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| 1.814 ( 0.000 7.537 20.447) 21.792 3.436 ( 0.000 12.083 23.553) 26.472 3.934 ( -0.000 3.370 -15.449) 15.813 3.962 ( -0.000 -21.091 4.192) 21.504 4.332 ( -0.000 -6.573 3.166) 7.296 4.806 ( 0.000 14.090 -4.134) 14.683 4.902 ( 0.000 15.605 29.866) 33.697 5.266 ( -0.000 6.829 -8.469) 10.879 5.460 ( 0.000 5.099 4.403) 6.736 5.971 ( -0.000 -5.117 -15.054) 15.899 6.159 ( -0.000 -3.785 0.492) 3.817 6.524 ( 0.000 1.714 6.931) 7.140 8.324 ( -0.000 -0.468 -3.489) 3.520 8.579 ( 0.000 -1.310 5.101) 5.266 8.806 ( 0.000 1.321 -0.653) 1.473 9.097 ( -0.000 -3.423 1.578) 3.769 9.570 ( 0.000 -9.298 6.111) 11.126 9.622 ( 0.000 0.697 10.456) 10.479 10.050 ( -0.000 2.325 -2.083) 3.121 11.028 ( -0.000 -10.326 0.531) 10.339 14.414 ( -0.000 9.545 -10.914) 14.499 14.904 ( 0.000 -0.730 4.096) 4.160 15.002 ( -0.000 -8.291 -9.389) 12.525 15.569 ( -0.000 -10.792 -0.910) 10.830 16.177 ( 0.000 7.164 -1.154) 7.257 16.440 ( -0.000 1.898 -5.563) 5.878 18.616 ( 0.000 1.150 8.838) 8.913 19.159 ( 0.000 0.134 14.848) 14.848 28.449 ( -0.000 -0.558 -1.273) 1.390 28.564 ( -0.000 0.227 -0.342) 0.410 28.892 ( 0.000 -2.773 5.937) 6.553 29.408 ( -0.000 -8.897 4.120) 9.804 29.759 ( -0.000 4.591 -6.174) 7.693 30.141 ( -0.000 2.795 -21.879) 22.056 30.970 ( -0.000 -0.143 -7.643) 7.644 33.269 ( 0.000 -0.624 22.593) 22.602 ======================= 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| 2.334 ( 32.375 5.428 13.831) 35.622 3.175 ( -2.455 -36.069 7.467) 36.915 3.760 ( 3.010 3.712 22.629) 23.128 3.972 ( -2.193 -1.658 -8.134) 8.586 4.275 ( 6.598 -4.058 -10.814) 13.302 5.023 ( -0.491 5.862 -8.903) 10.671 5.062 ( 0.537 0.514 28.482) 28.491 5.459 ( -0.379 10.718 -4.272) 11.544 5.675 ( 1.574 11.236 -1.358) 11.427 5.763 ( -8.809 -1.938 -9.694) 13.241 6.036 ( -2.093 -6.717 0.777) 7.079 6.585 ( 0.216 2.252 6.925) 7.285 8.332 ( 0.894 0.658 -2.287) 2.542 8.450 ( -5.222 -1.382 0.830) 5.465 8.904 ( 3.998 0.847 0.101) 4.088 9.054 ( 0.893 -2.742 1.326) 3.174 9.494 ( -0.076 2.001 9.666) 9.871 9.584 ( -4.056 -0.446 10.393) 11.165 10.132 ( 6.472 -2.212 -5.964) 9.074 10.828 ( -2.580 -4.416 6.381) 8.178 14.594 ( 1.780 4.704 -13.745) 14.636 14.800 ( -3.352 -2.913 -2.637) 5.165 15.025 ( 8.824 0.071 -0.020) 8.824 15.293 ( -1.165 -12.952 0.255) 13.007 16.300 ( -3.912 7.199 -4.651) 9.421 16.474 ( -0.702 1.823 -3.856) 4.323 18.643 ( 0.223 0.755 8.748) 8.783 19.131 ( -4.405 2.860 14.616) 15.531 28.431 ( -2.815 2.148 -1.003) 3.680 28.534 ( -3.002 1.139 -0.861) 3.324 28.937 ( 7.352 -0.861 6.903) 10.122 29.161 ( -2.278 -9.526 6.099) 11.538 29.903 ( 3.609 2.045 -9.766) 10.610 30.173 ( 5.549 -5.382 -14.393) 16.338 30.995 ( 1.484 -0.261 -12.240) 12.333 33.244 ( -7.462 6.436 23.043) 25.062 ======================= 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| 2.301 ( 0.000 3.569 13.227) 13.700 3.347 ( -0.000 -32.543 4.587) 32.865 3.604 ( -0.000 0.553 -16.591) 16.600 3.913 ( -0.000 -7.421 -8.155) 11.027 4.363 ( 0.000 0.587 21.883) 21.891 4.747 ( -0.000 -0.665 -13.111) 13.128 5.322 ( -0.000 9.532 -7.091) 11.880 5.561 ( 0.000 3.887 3.087) 4.964 5.659 ( 0.000 -1.169 7.360) 7.453 5.770 ( 0.000 4.973 1.457) 5.182 6.077 ( -0.000 -3.865 1.558) 4.168 6.692 ( 0.000 3.020 3.341) 4.503 8.245 ( -0.000 1.715 -3.344) 3.758 8.566 ( -0.000 -3.420 0.944) 3.548 8.815 ( -0.000 1.153 -1.027) 1.544 9.088 ( 0.000 -2.346 3.969) 4.610 9.693 ( 0.000 4.909 8.563) 9.871 9.834 ( 0.000 -0.381 6.631) 6.642 9.945 ( -0.000 -3.428 -3.934) 5.218 11.004 ( 0.000 -0.373 7.626) 7.635 14.303 ( -0.000 3.401 -11.334) 11.833 14.788 ( -0.000 -0.231 -2.397) 2.408 14.976 ( 0.000 -0.463 3.699) 3.728 15.340 ( -0.000 -13.367 3.440) 13.803 16.263 ( -0.000 5.534 -3.664) 6.636 16.354 ( -0.000 1.222 -5.533) 5.667 18.819 ( 0.000 1.829 7.633) 7.849 19.424 ( 0.000 1.754 8.026) 8.215 28.458 ( 0.000 3.247 0.762) 3.336 28.610 ( 0.000 1.963 0.958) 2.184 28.976 ( 0.000 -2.201 7.002) 7.340 29.295 ( -0.000 -10.088 4.068) 10.878 29.694 ( -0.000 3.363 -8.089) 8.760 29.811 ( -0.000 0.428 -12.977) 12.984 30.775 ( -0.000 -4.750 -5.438) 7.220 33.729 ( 0.000 7.058 15.053) 16.626 ======================= 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| 2.654 ( 12.095 -12.095 8.303) 19.013 2.685 ( 13.214 -13.214 9.279) 20.865 3.639 ( 0.673 -0.673 -14.764) 14.795 3.794 ( 7.461 -7.461 -14.918) 18.273 4.382 ( -0.328 0.328 26.702) 26.706 4.738 ( 2.050 -2.050 -16.975) 17.221 5.498 ( -3.233 3.233 -12.926) 13.711 5.545 ( -1.479 1.479 -7.143) 7.443 5.604 ( 1.226 -1.226 14.456) 14.559 5.878 ( -5.171 5.171 2.833) 7.842 6.004 ( 1.065 -1.065 4.011) 4.284 6.729 ( -1.200 1.200 3.378) 3.781 8.298 ( -0.140 0.140 -3.440) 3.446 8.462 ( -5.177 5.177 2.443) 7.719 8.882 ( 1.337 -1.337 -1.517) 2.424 9.038 ( 4.795 -4.795 5.994) 9.051 9.770 ( -2.312 2.312 4.456) 5.526 9.800 ( -2.948 2.948 9.028) 9.944 9.921 ( 4.331 -4.331 -2.297) 6.541 10.998 ( -1.517 1.517 10.222) 10.444 14.350 ( -1.191 1.191 -11.907) 12.026 14.782 ( -1.585 1.585 -0.566) 2.312 15.006 ( 1.713 -1.713 0.998) 2.620 15.151 ( 7.286 -7.286 5.275) 11.576 16.301 ( -3.685 3.685 -5.120) 7.306 16.392 ( 0.355 -0.355 -5.401) 5.425 18.842 ( -0.528 0.528 8.695) 8.727 19.436 ( -3.014 3.014 7.660) 8.767 28.526 ( -4.472 4.472 1.936) 6.614 28.571 ( -3.053 3.053 0.689) 4.372 29.057 ( 4.618 -4.618 7.113) 9.656 29.089 ( 5.265 -5.265 5.090) 9.019 29.733 ( -1.436 1.436 -9.386) 9.604 29.829 ( 2.713 -2.713 -11.003) 11.652 30.735 ( 3.544 -3.544 -7.727) 9.211 33.800 ( -6.626 6.626 16.573) 19.039 ======================= 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| 2.369 ( -0.000 -0.527 -11.388) 11.400 2.655 ( -0.000 -25.517 -12.313) 28.333 3.453 ( 0.000 2.120 1.688) 2.710 3.596 ( -0.000 -10.319 2.824) 10.699 4.339 ( -0.000 -6.463 -16.853) 18.050 4.825 ( 0.000 5.703 11.687) 13.004 5.264 ( -0.000 3.653 -10.864) 11.461 5.352 ( -0.000 -5.053 -12.597) 13.572 5.484 ( -0.000 -6.839 -20.173) 21.301 6.013 ( 0.000 6.055 4.738) 7.689 6.091 ( 0.000 -1.196 4.038) 4.212 6.771 ( 0.000 1.800 -0.582) 1.891 8.246 ( 0.000 1.462 0.069) 1.463 8.685 ( 0.000 7.800 3.721) 8.642 8.810 ( -0.000 0.716 -1.280) 1.467 9.236 ( 0.000 -4.276 21.377) 21.800 9.681 ( -0.000 -4.093 -6.355) 7.559 9.962 ( 0.000 4.123 5.126) 6.578 10.003 ( 0.000 0.291 3.460) 3.472 11.241 ( 0.000 2.779 10.553) 10.913 14.179 ( -0.000 3.502 -6.559) 7.435 14.846 ( 0.000 1.412 6.154) 6.314 15.025 ( 0.000 -0.068 1.252) 1.254 15.152 ( -0.000 -10.875 2.321) 11.120 16.267 ( -0.000 1.500 -2.190) 2.654 16.278 ( -0.000 0.246 -2.708) 2.719 19.003 ( 0.000 2.521 5.526) 6.074 19.539 ( 0.000 2.023 -1.153) 2.329 28.599 ( 0.000 5.885 1.886) 6.180 28.661 ( 0.000 1.870 0.283) 1.891 29.084 ( 0.000 -0.890 6.063) 6.128 29.182 ( -0.000 -8.331 4.384) 9.414 29.572 ( -0.000 1.272 -7.646) 7.751 29.601 ( -0.000 -1.127 -7.321) 7.408 30.600 ( -0.000 -5.136 -0.093) 5.137 34.156 ( 0.000 8.386 9.760) 12.868 ======================= 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| 3.669 ( -7.957 7.957 6.628) 13.060 3.832 ( -2.324 2.324 -3.448) 4.763 3.944 ( -10.072 10.072 -4.720) 15.005 4.161 ( -1.296 1.296 4.564) 4.918 4.612 ( -2.210 2.210 -2.456) 3.975 4.732 ( 1.424 -1.424 1.998) 2.837 5.063 ( 0.953 -0.953 0.575) 1.465 5.179 ( 7.672 -7.672 -0.949) 10.892 5.672 ( -1.640 1.640 -2.970) 3.768 5.731 ( 0.945 -0.945 4.195) 4.402 6.366 ( -5.266 5.266 -1.020) 7.516 6.556 ( 3.635 -3.635 0.827) 5.207 8.327 ( -1.271 1.271 -0.101) 1.801 8.334 ( -1.347 1.347 0.108) 1.908 8.938 ( -1.079 1.079 0.860) 1.751 9.057 ( 4.622 -4.622 -0.893) 6.597 9.653 ( 0.864 -0.864 0.163) 1.232 9.687 ( 2.005 -2.005 -1.751) 3.332 10.410 ( -8.255 8.255 1.617) 11.786 10.745 ( 7.659 -7.659 -2.005) 11.016 14.355 ( -4.999 4.999 1.722) 7.277 14.561 ( 4.669 -4.669 -1.456) 6.762 15.215 ( -3.805 3.805 -0.663) 5.422 15.393 ( 4.157 -4.157 0.750) 5.926 16.264 ( -2.806 2.806 -2.009) 4.447 16.344 ( 0.795 -0.795 1.500) 1.875 18.913 ( -2.133 2.133 -0.080) 3.018 19.080 ( 5.532 -5.532 0.196) 7.825 28.259 ( 1.404 -1.404 -0.534) 2.056 28.277 ( 2.128 -2.128 0.417) 3.039 29.323 ( -0.978 0.978 0.521) 1.478 29.355 ( 0.433 -0.433 -0.697) 0.928 29.708 ( -2.860 2.860 -0.356) 4.061 29.784 ( 0.559 -0.559 1.031) 1.300 31.900 ( -21.248 21.248 -0.931) 30.064 32.783 ( 20.468 -20.468 0.212) 28.947 ======================= 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| 1.941 ( -0.000 -0.000 -25.618) 25.618 1.941 ( -0.000 -0.000 -25.618) 25.618 3.636 ( 0.000 0.000 9.254) 9.254 3.636 ( 0.000 0.000 9.254) 9.254 3.889 ( -0.000 -0.000 -16.508) 16.508 4.514 ( -0.000 -0.000 -54.659) 54.659 5.019 ( -0.000 -0.000 -4.250) 4.250 5.105 ( -0.000 -0.000 -5.782) 5.782 5.105 ( -0.000 -0.000 -5.782) 5.782 6.152 ( 0.000 0.000 2.275) 2.275 6.152 ( 0.000 0.000 2.275) 2.275 6.747 ( -0.000 -0.000 -3.270) 3.270 8.355 ( 0.000 0.000 8.990) 8.990 8.791 ( -0.000 -0.000 -1.145) 1.145 8.791 ( -0.000 -0.000 -1.145) 1.145 9.517 ( -0.000 -0.000 -5.019) 5.019 9.861 ( 0.000 0.000 35.299) 35.299 10.016 ( -0.000 -0.000 -2.448) 2.448 10.016 ( -0.000 -0.000 -2.448) 2.448 11.490 ( 0.000 0.000 9.589) 9.589 14.140 ( -0.000 -0.000 -3.068) 3.068 15.014 ( -0.000 -0.000 -2.272) 2.272 15.014 ( -0.000 -0.000 -2.272) 2.272 15.092 ( 0.000 0.000 15.363) 15.363 16.272 ( 0.000 0.000 2.069) 2.069 16.272 ( 0.000 0.000 2.069) 2.069 19.130 ( 0.000 0.000 2.952) 2.952 19.450 ( -0.000 -0.000 -9.528) 9.528 28.653 ( -0.000 -0.000 -2.125) 2.125 28.733 ( 0.000 0.000 3.225) 3.225 29.144 ( -0.000 -0.000 -1.093) 1.093 29.144 ( -0.000 -0.000 -1.093) 1.093 29.481 ( -0.000 -0.000 -0.558) 0.558 29.481 ( -0.000 -0.000 -0.558) 0.558 30.604 ( 0.000 0.000 5.831) 5.831 34.425 ( 0.000 0.000 5.704) 5.704 ======================= 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| 3.485 ( 13.825 13.825 -10.558) 22.220 3.836 ( 5.174 5.174 -2.199) 7.640 4.040 ( 6.474 6.474 4.105) 10.033 4.056 ( -0.974 -0.974 -6.352) 6.499 4.660 ( 1.529 1.529 1.870) 2.859 4.678 ( 0.043 0.043 -2.911) 2.911 5.158 ( 0.593 0.593 7.332) 7.380 5.261 ( -7.081 -7.081 5.874) 11.610 5.412 ( 4.826 4.826 -22.679) 23.683 5.572 ( -2.203 -2.203 -10.227) 10.691 6.362 ( 3.314 3.314 -1.099) 4.813 6.499 ( -3.033 -3.033 -4.474) 6.198 8.344 ( 1.397 1.397 0.517) 2.042 8.367 ( 0.868 0.868 2.648) 2.919 8.918 ( 1.803 1.803 -0.958) 2.724 9.061 ( -5.218 -5.218 -0.533) 7.398 9.618 ( -0.830 -0.830 -3.281) 3.485 9.715 ( -4.886 -4.886 0.473) 6.926 10.388 ( 9.661 9.661 -0.469) 13.671 10.795 ( -9.626 -9.626 2.825) 13.903 14.381 ( 6.783 6.783 4.226) 10.482 14.648 ( -5.863 -5.863 6.938) 10.811 15.264 ( 3.502 3.502 3.535) 6.085 15.413 ( -3.096 -3.096 2.652) 5.119 16.259 ( 0.750 0.750 -2.632) 2.838 16.294 ( -0.655 -0.655 -2.894) 3.038 18.845 ( 2.029 2.029 -6.451) 7.060 19.000 ( -5.036 -5.036 -7.259) 10.169 28.292 ( -1.514 -1.514 1.797) 2.795 28.297 ( -1.844 -1.844 3.134) 4.077 29.251 ( 1.599 1.599 -5.761) 6.189 29.324 ( -1.684 -1.684 -3.336) 4.098 29.841 ( 3.013 3.013 12.077) 12.807 29.886 ( 0.890 0.890 10.040) 10.119 31.870 ( 19.126 19.126 -3.938) 27.334 32.693 ( -19.996 -19.996 -8.564) 29.548 ======================= 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| 0.986 ( 0.000 14.316 -0.000) 14.316 2.167 ( 0.000 29.612 -0.000) 29.612 3.599 ( 0.000 39.509 -0.000) 39.509 4.038 ( 0.000 14.144 -0.000) 14.144 4.068 ( -0.000 -3.218 0.000) 3.218 4.330 ( -0.000 -4.837 0.000) 4.837 4.459 ( 0.000 18.342 -0.000) 18.342 5.321 ( -0.000 -1.284 0.000) 1.284 5.746 ( 0.000 9.439 -0.000) 9.439 5.808 ( -0.000 -2.763 0.000) 2.763 6.419 ( -0.000 -5.129 0.000) 5.129 7.023 ( -0.000 -21.453 0.000) 21.453 8.082 ( 0.000 3.322 -0.000) 3.322 8.618 ( -0.000 -6.475 0.000) 6.475 8.796 ( 0.000 1.249 -0.000) 1.249 8.893 ( 0.000 4.696 -0.000) 4.696 9.358 ( -0.000 -0.357 0.000) 0.357 9.675 ( -0.000 -16.423 0.000) 16.423 9.965 ( 0.000 5.805 -0.000) 5.805 11.340 ( -0.000 -14.034 0.000) 14.034 14.495 ( 0.000 12.291 -0.000) 12.291 14.818 ( -0.000 -0.697 0.000) 0.697 15.456 ( -0.000 -16.289 0.000) 16.289 15.875 ( 0.000 14.204 -0.000) 14.204 16.034 ( -0.000 -11.224 0.000) 11.224 16.536 ( 0.000 1.777 -0.000) 1.777 18.322 ( 0.000 4.063 -0.000) 4.063 18.685 ( -0.000 -1.161 0.000) 1.161 28.447 ( -0.000 -0.730 0.000) 0.730 28.743 ( -0.000 -4.526 0.000) 4.526 28.810 ( -0.000 -2.483 0.000) 2.483 29.460 ( -0.000 -8.399 0.000) 8.399 29.798 ( 0.000 4.451 -0.000) 4.451 30.853 ( -0.000 -4.809 0.000) 4.809 31.402 ( 0.000 14.202 -0.000) 14.202 32.266 ( -0.000 -6.208 0.000) 6.208 ======================= 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| 1.844 ( 46.162 8.336 0.000) 46.908 2.789 ( 6.205 22.709 -0.000) 23.541 3.745 ( -7.453 -7.395 -0.000) 10.500 3.901 ( -1.585 -33.423 0.000) 33.460 4.356 ( 7.667 8.009 -0.000) 11.087 4.396 ( -0.555 23.385 -0.000) 23.391 4.906 ( 1.240 20.933 -0.000) 20.970 5.499 ( 7.795 9.136 -0.000) 12.009 5.641 ( -10.607 -2.461 -0.000) 10.889 5.958 ( 0.603 9.954 -0.000) 9.973 6.252 ( -4.117 -7.607 0.000) 8.650 6.544 ( -3.567 -18.602 0.000) 18.941 8.185 ( 0.160 5.879 -0.000) 5.881 8.466 ( -2.796 -4.909 0.000) 5.650 8.847 ( 2.176 2.868 -0.000) 3.601 9.032 ( 2.218 5.928 -0.000) 6.329 9.322 ( -3.480 -11.518 0.000) 12.032 9.355 ( -0.090 -4.394 0.000) 4.395 10.164 ( 7.103 7.403 -0.000) 10.260 10.981 ( -4.249 -15.764 0.000) 16.326 14.733 ( 1.852 5.945 -0.000) 6.227 14.940 ( 9.691 5.065 0.000) 10.935 15.134 ( -0.234 -13.881 0.000) 13.883 15.726 ( -5.604 -12.117 0.000) 13.351 16.152 ( -1.414 13.944 -0.000) 14.016 16.521 ( -5.248 1.514 -0.000) 5.462 18.409 ( 0.138 4.119 -0.000) 4.121 18.610 ( -4.201 -0.922 -0.000) 4.301 28.457 ( 0.694 1.230 -0.000) 1.413 28.637 ( -1.757 -3.795 0.000) 4.182 28.789 ( 2.712 -1.268 0.000) 2.994 29.157 ( -7.015 -8.555 0.000) 11.064 30.088 ( 15.819 2.782 0.000) 16.062 30.742 ( 4.081 -12.287 0.000) 12.947 31.677 ( -2.370 14.122 -0.000) 14.320 32.082 ( -9.177 -0.758 -0.000) 9.208 ======================= 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| 2.967 ( -4.186 -45.591 0.000) 45.783 2.967 ( 45.591 4.186 0.000) 45.783 3.345 ( -9.310 -3.961 0.000) 10.117 3.345 ( 3.961 9.310 0.000) 10.117 4.601 ( -3.217 -0.453 -0.000) 3.249 4.601 ( 0.453 3.217 -0.000) 3.249 5.313 ( -16.695 1.049 -0.000) 16.728 5.313 ( -1.049 16.695 -0.000) 16.728 5.908 ( -7.285 -11.348 0.000) 13.485 5.908 ( 11.348 7.285 0.000) 13.485 6.188 ( -4.043 -1.857 0.000) 4.449 6.188 ( 1.857 4.043 0.000) 4.449 8.316 ( -4.607 -1.577 -0.000) 4.869 8.316 ( 1.577 4.607 -0.000) 4.869 9.026 ( -3.061 -7.093 0.000) 7.725 9.026 ( 7.093 3.061 0.000) 7.725 9.214 ( -5.135 -2.793 0.000) 5.845 9.214 ( 2.793 5.135 0.000) 5.845 10.546 ( -5.628 -12.654 0.000) 13.849 10.546 ( 12.654 5.628 0.000) 13.849 14.890 ( 0.447 -6.973 0.000) 6.987 14.890 ( 6.973 -0.447 0.000) 6.987 15.327 ( -7.343 -11.304 0.000) 13.479 15.327 ( 11.304 7.343 0.000) 13.479 16.382 ( -9.857 2.329 0.000) 10.128 16.382 ( -2.329 9.857 0.000) 10.128 18.502 ( -3.150 1.206 0.000) 3.373 18.502 ( -1.206 3.150 0.000) 3.373 28.527 ( -1.429 -1.392 0.000) 1.995 28.527 ( 1.392 1.429 0.000) 1.995 28.895 ( -2.185 -5.755 0.000) 6.156 28.895 ( 5.755 2.185 0.000) 6.156 30.474 ( 3.339 -15.426 0.000) 15.783 30.474 ( 15.426 -3.339 0.000) 15.783 31.888 ( -8.682 7.360 0.000) 11.382 31.888 ( -7.360 8.682 0.000) 11.382 ======================= 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| 1.429 ( 0.000 10.362 15.049) 18.272 2.949 ( 0.000 19.033 20.003) 27.611 3.886 ( -0.000 -26.881 3.157) 27.066 4.126 ( 0.000 -8.985 18.091) 20.199 4.184 ( -0.000 6.671 -8.125) 10.513 4.456 ( 0.000 21.439 7.618) 22.752 4.871 ( 0.000 20.691 -2.097) 20.797 5.420 ( 0.000 8.023 0.587) 8.045 5.509 ( -0.000 4.147 -14.426) 15.011 6.106 ( 0.000 0.530 5.761) 5.785 6.339 ( -0.000 -13.129 -18.310) 22.531 6.368 ( 0.000 -2.120 6.685) 7.013 8.305 ( 0.000 2.451 6.882) 7.305 8.492 ( -0.000 -4.104 0.921) 4.206 8.820 ( 0.000 1.754 -0.677) 1.880 9.045 ( 0.000 1.704 2.967) 3.422 9.427 ( 0.000 -0.298 7.372) 7.378 9.431 ( -0.000 -12.112 6.156) 13.586 10.081 ( 0.000 5.148 -0.984) 5.241 11.024 ( -0.000 -14.505 -0.053) 14.505 14.635 ( -0.000 11.545 -9.415) 14.898 14.831 ( 0.000 -0.745 2.639) 2.742 15.131 ( -0.000 -12.945 -2.129) 13.119 15.669 ( -0.000 -10.767 -8.073) 13.457 16.183 ( 0.000 10.627 0.588) 10.643 16.538 ( -0.000 2.043 -3.525) 4.074 18.457 ( 0.000 2.485 5.442) 5.982 18.836 ( 0.000 -0.287 14.505) 14.507 28.457 ( 0.000 0.705 0.412) 0.816 28.609 ( -0.000 -2.572 -3.468) 4.318 28.793 ( 0.000 -2.569 3.378) 4.244 29.310 ( -0.000 -10.707 4.666) 11.680 29.862 ( -0.000 5.062 -3.531) 6.172 30.557 ( -0.000 -6.436 -14.542) 15.902 31.255 ( -0.000 8.933 -21.816) 23.574 32.705 ( 0.000 -0.415 30.870) 30.873 ======================= 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| 2.092 ( 39.228 6.335 8.594) 40.655 3.071 ( -2.533 -40.875 2.137) 41.009 3.308 ( 3.194 5.695 15.287) 16.624 3.924 ( -8.261 0.098 19.602) 21.272 4.422 ( 10.275 3.388 -4.471) 11.706 4.646 ( -1.038 -2.163 2.802) 3.689 5.251 ( -1.850 14.882 -8.270) 17.126 5.548 ( -5.833 4.778 -4.674) 8.872 5.689 ( 6.104 9.968 -0.459) 11.697 5.994 ( -5.883 -0.084 -9.949) 11.559 6.038 ( -4.712 -9.554 -1.421) 10.747 6.412 ( 1.494 0.514 9.143) 9.279 8.337 ( -0.856 1.582 1.914) 2.627 8.412 ( -2.384 -0.227 1.786) 2.987 8.904 ( 3.410 2.507 -0.270) 4.241 9.053 ( -0.617 -3.496 -1.364) 3.803 9.294 ( 0.204 1.154 9.066) 9.142 9.388 ( -2.958 -1.373 7.585) 8.256 10.248 ( 7.531 2.146 -4.730) 9.148 10.712 ( -2.953 -10.451 4.548) 11.774 14.766 ( -0.152 2.428 -2.423) 3.433 14.903 ( 0.019 -6.201 -3.701) 7.222 15.017 ( 10.350 3.992 -2.673) 11.410 15.379 ( -3.697 -12.115 -6.624) 14.294 16.382 ( -2.310 9.496 -2.890) 10.191 16.536 ( -4.018 1.961 -2.007) 4.901 18.501 ( -0.054 1.393 3.811) 4.058 18.806 ( -3.616 2.093 15.275) 15.836 28.464 ( -1.461 1.504 -1.975) 2.880 28.562 ( -1.230 -0.262 -1.410) 1.890 28.814 ( 5.711 -0.794 4.325) 7.207 29.034 ( -2.886 -9.573 5.597) 11.458 30.077 ( 9.189 2.467 -6.422) 11.479 30.397 ( 3.490 -12.295 -6.511) 14.343 31.394 ( -3.020 6.692 -25.966) 26.984 32.689 ( -6.202 5.593 29.943) 31.086 ======================= 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| 1.956 ( 0.000 5.941 18.047) 19.000 3.200 ( -0.000 -35.380 7.378) 36.141 3.733 ( 0.000 3.085 25.467) 25.654 3.981 ( -0.000 1.336 -17.756) 17.807 4.206 ( -0.000 -5.983 -5.802) 8.334 5.028 ( -0.000 7.043 -13.542) 15.264 5.057 ( 0.000 0.031 32.076) 32.076 5.458 ( 0.000 11.373 -6.332) 13.017 5.646 ( 0.000 11.475 1.605) 11.587 5.877 ( -0.000 -3.647 -10.871) 11.466 6.060 ( -0.000 -5.042 0.289) 5.050 6.577 ( 0.000 2.592 7.810) 8.229 8.321 ( -0.000 0.722 -3.255) 3.334 8.529 ( 0.000 -2.898 3.424) 4.486 8.838 ( -0.000 1.710 -1.193) 2.085 9.048 ( -0.000 -3.180 0.513) 3.221 9.497 ( 0.000 2.113 9.989) 10.210 9.629 ( 0.000 0.168 11.130) 11.131 10.060 ( -0.000 -1.682 -5.752) 5.993 10.857 ( 0.000 -5.692 6.421) 8.581 14.579 ( -0.000 5.833 -14.439) 15.573 14.869 ( -0.000 -3.625 -3.915) 5.336 14.890 ( 0.000 -0.596 4.154) 4.197 15.308 ( -0.000 -13.133 -1.612) 13.232 16.344 ( 0.000 7.725 -3.725) 8.576 16.478 ( -0.000 1.693 -5.856) 6.096 18.641 ( 0.000 0.887 8.718) 8.763 19.180 ( 0.000 1.930 14.952) 15.076 28.465 ( 0.000 2.291 -1.260) 2.615 28.580 ( 0.000 1.118 1.435) 1.819 28.840 ( 0.000 -2.208 5.787) 6.194 29.191 ( -0.000 -11.615 5.746) 12.959 29.852 ( -0.000 4.139 -6.816) 7.974 30.115 ( -0.000 -4.486 -14.900) 15.561 30.983 ( -0.000 1.466 -15.270) 15.340 33.324 ( 0.000 4.928 23.792) 24.297 ======================= 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| 2.412 ( 14.082 -14.082 12.803) 23.675 2.432 ( 14.779 -14.779 12.867) 24.544 3.787 ( 0.613 -0.613 26.894) 26.908 3.978 ( -1.453 1.453 -15.136) 15.275 4.156 ( 6.449 -6.449 -17.025) 19.314 5.029 ( 1.173 -1.173 35.312) 35.351 5.102 ( -1.703 1.703 -17.246) 17.414 5.655 ( -5.047 5.047 -2.382) 7.525 5.749 ( -1.872 1.872 -10.171) 10.510 5.865 ( -4.323 4.323 -2.033) 6.443 5.940 ( 0.346 -0.346 1.572) 1.646 6.612 ( -0.362 0.362 7.885) 7.902 8.351 ( -0.333 0.333 -1.377) 1.455 8.452 ( -2.228 2.228 -0.120) 3.153 8.912 ( 0.973 -0.973 -1.398) 1.962 8.973 ( 3.348 -3.348 1.326) 4.918 9.582 ( -2.468 2.469 10.934) 11.478 9.582 ( -2.305 2.305 11.235) 11.699 10.049 ( 4.607 -4.607 -7.721) 10.103 10.789 ( 0.196 -0.196 9.893) 9.896 14.639 ( -0.829 0.829 -14.773) 14.819 14.797 ( -1.979 1.979 0.149) 2.803 15.041 ( 6.142 -6.142 4.330) 9.705 15.044 ( 3.370 -3.370 -5.308) 7.134 16.422 ( -4.383 4.383 -5.967) 8.604 16.502 ( -0.787 0.787 -4.776) 4.905 18.650 ( -0.023 0.023 8.892) 8.892 19.195 ( -2.835 2.835 14.933) 15.462 28.500 ( -3.970 3.970 0.489) 5.636 28.562 ( -1.646 1.646 -0.039) 2.328 28.904 ( 4.423 -4.423 7.155) 9.504 28.979 ( 5.242 -5.242 5.438) 9.194 29.932 ( -0.384 0.384 -9.386) 9.402 30.048 ( 4.940 -4.940 -9.144) 11.507 31.007 ( -0.923 0.923 -18.717) 18.762 33.373 ( -5.127 5.127 24.430) 25.484 ======================= 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| 2.360 ( 0.000 1.961 10.661) 10.840 2.689 ( -0.000 -27.112 7.879) 28.234 3.615 ( -0.000 0.530 -15.939) 15.947 3.724 ( -0.000 -8.804 -14.234) 16.736 4.384 ( 0.000 0.828 27.950) 27.962 4.713 ( -0.000 -1.952 -19.010) 19.110 5.499 ( -0.000 6.743 -10.850) 12.774 5.570 ( 0.000 -0.852 1.562) 1.780 5.614 ( -0.000 -2.647 -0.313) 2.666 5.916 ( 0.000 6.578 4.353) 7.887 6.012 ( 0.000 -2.218 3.112) 3.821 6.741 ( 0.000 1.508 3.735) 4.027 8.292 ( -0.000 1.727 -3.277) 3.704 8.561 ( 0.000 3.965 5.685) 6.931 8.839 ( -0.000 1.052 -1.489) 1.823 8.983 ( 0.000 -7.463 4.308) 8.617 9.808 ( -0.000 -2.046 -2.913) 3.560 9.811 ( 0.000 5.098 9.462) 10.748 9.883 ( 0.000 -1.796 4.838) 5.160 11.016 ( 0.000 0.975 10.996) 11.039 14.365 ( -0.000 2.718 -11.650) 11.963 14.803 ( -0.000 1.188 -1.576) 1.974 14.968 ( 0.000 -0.265 3.881) 3.890 15.085 ( -0.000 -10.292 3.517) 10.876 16.353 ( -0.000 2.964 -5.513) 6.260 16.375 ( -0.000 0.745 -6.085) 6.130 18.846 ( 0.000 0.726 9.153) 9.182 19.471 ( 0.000 2.258 7.741) 8.064 28.561 ( 0.000 6.318 1.482) 6.490 28.644 ( 0.000 1.257 1.522) 1.974 28.939 ( 0.000 -1.233 7.159) 7.264 29.073 ( -0.000 -10.615 5.838) 12.115 29.751 ( -0.000 2.023 -8.863) 9.091 29.793 ( -0.000 -1.546 -10.419) 10.533 30.699 ( -0.000 -2.367 -9.918) 10.197 33.873 ( 0.000 5.818 17.566) 18.504 ======================= 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| 2.363 ( -0.000 -0.000 -12.607) 12.607 2.363 ( -0.000 -0.000 -12.607) 12.607 3.480 ( 0.000 0.000 2.752) 2.752 3.480 ( 0.000 0.000 2.752) 2.752 4.264 ( -0.000 -0.000 -19.475) 19.475 4.892 ( 0.000 0.000 16.492) 16.492 5.304 ( -0.000 -0.000 -12.320) 12.320 5.304 ( -0.000 -0.000 -12.320) 12.320 5.394 ( -0.000 -0.000 -27.712) 27.712 6.078 ( 0.000 0.000 4.388) 4.388 6.078 ( 0.000 0.000 4.388) 4.388 6.790 ( -0.000 -0.000 -0.494) 0.494 8.259 ( 0.000 0.000 0.259) 0.259 8.819 ( -0.000 -0.000 -1.451) 1.451 8.819 ( -0.000 -0.000 -1.451) 1.451 9.146 ( 0.000 0.000 31.275) 31.275 9.636 ( -0.000 -0.000 -6.366) 6.366 10.006 ( 0.000 0.000 3.614) 3.614 10.006 ( 0.000 0.000 3.614) 3.614 11.271 ( 0.000 0.000 11.299) 11.299 14.227 ( -0.000 -0.000 -5.798) 5.798 14.862 ( 0.000 0.000 6.563) 6.563 15.024 ( 0.000 0.000 1.384) 1.384 15.024 ( 0.000 0.000 1.384) 1.384 16.281 ( -0.000 -0.000 -3.002) 3.002 16.281 ( -0.000 -0.000 -3.002) 3.002 19.029 ( 0.000 0.000 6.850) 6.850 19.565 ( -0.000 -0.000 -1.272) 1.272 28.679 ( -0.000 -0.000 -0.076) 0.076 28.684 ( 0.000 0.000 1.537) 1.537 29.074 ( 0.000 0.000 6.423) 6.423 29.074 ( 0.000 0.000 6.423) 6.423 29.586 ( -0.000 -0.000 -8.189) 8.189 29.586 ( -0.000 -0.000 -8.189) 8.189 30.545 ( -0.000 -0.000 -1.029) 1.029 34.249 ( 0.000 0.000 11.550) 11.550 ======================= 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| 1.260 ( 0.000 11.988 -0.000) 11.988 2.723 ( 0.000 23.907 -0.000) 23.907 3.824 ( -0.000 -6.557 0.000) 6.557 3.919 ( -0.000 -33.082 0.000) 33.082 4.268 ( 0.000 8.245 -0.000) 8.245 4.403 ( 0.000 23.518 -0.000) 23.518 4.893 ( 0.000 22.789 -0.000) 22.789 5.415 ( 0.000 8.653 -0.000) 8.653 5.758 ( -0.000 -1.940 0.000) 1.940 5.952 ( 0.000 9.785 -0.000) 9.785 6.300 ( -0.000 -6.218 0.000) 6.218 6.573 ( -0.000 -20.617 0.000) 20.617 8.185 ( 0.000 5.983 -0.000) 5.983 8.496 ( -0.000 -4.982 0.000) 4.982 8.829 ( 0.000 1.970 -0.000) 1.970 9.006 ( 0.000 6.187 -0.000) 6.187 9.346 ( -0.000 -0.779 0.000) 0.779 9.361 ( -0.000 -13.390 0.000) 13.390 10.091 ( 0.000 6.183 -0.000) 6.183 11.026 ( -0.000 -15.983 0.000) 15.983 14.747 ( 0.000 11.766 -0.000) 11.766 14.803 ( -0.000 -0.740 0.000) 0.740 15.136 ( -0.000 -13.945 0.000) 13.945 15.785 ( -0.000 -12.750 0.000) 12.750 16.169 ( 0.000 13.720 -0.000) 13.720 16.576 ( 0.000 2.046 -0.000) 2.046 18.407 ( 0.000 4.239 -0.000) 4.239 18.658 ( -0.000 -1.329 0.000) 1.329 28.450 ( 0.000 0.983 -0.000) 0.983 28.656 ( -0.000 -3.595 0.000) 3.595 28.757 ( -0.000 -2.462 0.000) 2.462 29.253 ( -0.000 -11.309 0.000) 11.309 29.900 ( 0.000 5.223 -0.000) 5.223 30.698 ( -0.000 -10.212 0.000) 10.212 31.701 ( 0.000 14.241 -0.000) 14.241 32.180 ( -0.000 -1.966 0.000) 1.966 ======================= 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| 2.000 ( 42.784 6.531 0.000) 43.280 3.041 ( -2.478 -43.064 0.000) 43.135 3.208 ( 4.703 13.404 -0.000) 14.205 3.586 ( -8.329 -7.201 -0.000) 11.010 4.485 ( 7.391 4.581 0.000) 8.695 4.653 ( -1.776 1.477 -0.000) 2.310 5.337 ( -1.714 19.619 -0.000) 19.693 5.618 ( -10.791 0.455 -0.000) 10.801 5.689 ( 8.258 8.552 -0.000) 11.888 6.059 ( -6.841 -10.438 0.000) 12.481 6.133 ( 1.107 6.305 -0.000) 6.402 6.273 ( -0.576 -7.067 0.000) 7.091 8.301 ( -0.037 4.928 -0.000) 4.928 8.395 ( -2.687 -1.882 -0.000) 3.280 8.910 ( 3.323 3.196 0.000) 4.611 9.099 ( -2.903 -8.493 0.000) 8.975 9.161 ( 1.848 6.241 -0.000) 6.508 9.303 ( -2.691 -1.957 -0.000) 3.327 10.304 ( 8.672 5.874 0.000) 10.474 10.659 ( -3.787 -14.778 0.000) 15.256 14.788 ( 1.674 0.686 0.000) 1.809 14.900 ( -0.158 -8.392 0.000) 8.393 15.091 ( 9.964 7.951 0.000) 12.748 15.465 ( -4.842 -12.617 0.000) 13.514 16.412 ( -1.189 10.808 -0.000) 10.873 16.556 ( -5.816 1.732 -0.000) 6.068 18.498 ( 0.140 4.372 -0.000) 4.374 18.592 ( -3.574 -0.799 -0.000) 3.662 28.493 ( 0.985 2.202 -0.000) 2.412 28.574 ( -2.126 -2.165 0.000) 3.035 28.773 ( 5.079 -0.200 0.000) 5.083 28.965 ( -3.534 -9.626 0.000) 10.254 30.147 ( 12.579 2.822 0.000) 12.891 30.458 ( 0.591 -14.207 0.000) 14.219 31.949 ( -2.198 11.662 -0.000) 11.867 32.099 ( -7.356 1.917 -0.000) 7.602 ======================= 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| 1.619 ( 0.000 7.759 12.936) 15.085 3.096 ( -0.000 -38.613 2.004) 38.665 3.274 ( 0.000 5.276 15.587) 16.455 4.033 ( 0.000 -0.656 24.510) 24.519 4.284 ( -0.000 3.245 -10.526) 11.015 4.657 ( 0.000 -1.747 2.033) 2.680 5.273 ( 0.000 16.770 -8.790) 18.934 5.608 ( -0.000 5.942 -8.387) 10.279 5.610 ( 0.000 8.862 1.432) 8.977 6.062 ( -0.000 -4.035 -0.795) 4.112 6.118 ( -0.000 -6.922 -10.506) 12.581 6.374 ( 0.000 1.621 11.338) 11.454 8.348 ( 0.000 1.445 1.619) 2.170 8.442 ( 0.000 -0.652 2.998) 3.068 8.863 ( 0.000 2.326 -1.171) 2.604 9.060 ( -0.000 -2.486 -1.889) 3.123 9.294 ( 0.000 0.259 9.132) 9.136 9.419 ( 0.000 -0.441 8.112) 8.124 10.165 ( -0.000 2.402 -4.049) 4.708 10.745 ( -0.000 -11.620 4.153) 12.340 14.817 ( 0.000 -0.622 2.642) 2.715 14.850 ( -0.000 8.888 -10.159) 13.498 14.908 ( -0.000 -8.054 -0.296) 8.059 15.420 ( -0.000 -12.382 -7.494) 14.474 16.405 ( 0.000 9.738 -1.985) 9.939 16.579 ( -0.000 1.822 -3.561) 4.001 18.501 ( 0.000 1.549 3.603) 3.922 18.846 ( 0.000 1.322 15.703) 15.759 28.486 ( 0.000 2.167 -0.176) 2.174 28.576 ( -0.000 -0.629 -1.420) 1.553 28.745 ( 0.000 -2.042 3.202) 3.798 29.072 ( -0.000 -11.830 5.173) 12.912 29.965 ( -0.000 4.631 -3.875) 6.038 30.366 ( -0.000 -10.756 -8.365) 13.625 31.426 ( -0.000 7.114 -26.981) 27.903 32.755 ( 0.000 4.363 30.454) 30.765 ======================= 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| 2.185 ( 16.809 -16.809 8.074) 25.106 2.205 ( 17.648 -17.648 8.332) 26.312 3.376 ( -0.545 0.545 9.624) 9.655 3.998 ( -5.628 5.628 23.830) 25.124 4.453 ( 4.365 -4.365 -10.318) 12.024 4.496 ( 4.772 -4.772 2.374) 7.154 5.455 ( -5.610 5.610 -15.235) 17.177 5.667 ( -4.883 4.883 0.145) 6.907 5.835 ( 2.817 -2.817 0.344) 3.998 5.916 ( -4.882 4.882 -1.155) 7.001 6.018 ( -2.047 2.047 -8.046) 8.551 6.412 ( 1.084 -1.084 10.848) 10.956 8.362 ( -0.929 0.929 -0.160) 1.323 8.430 ( -1.419 1.419 2.234) 3.003 8.944 ( 0.395 -0.395 -1.748) 1.835 8.966 ( 1.713 -1.713 -0.501) 2.473 9.369 ( -1.568 1.569 8.475) 8.760 9.370 ( -1.830 1.829 8.549) 8.932 10.218 ( 4.013 -4.013 -8.509) 10.228 10.589 ( 1.829 -1.829 9.370) 9.720 14.784 ( -0.431 0.431 0.518) 0.800 14.823 ( 1.339 -1.339 -0.312) 1.919 15.077 ( 2.972 -2.972 -9.159) 10.078 15.182 ( 3.024 -3.024 -6.068) 7.424 16.530 ( -4.261 4.261 -4.167) 7.326 16.576 ( -2.199 2.199 -2.157) 3.785 18.518 ( -0.340 0.340 2.668) 2.711 18.856 ( -2.299 2.299 16.436) 16.754 28.507 ( -2.609 2.609 -1.212) 3.884 28.568 ( -0.553 0.553 -0.084) 0.787 28.785 ( 3.538 -3.538 3.557) 6.139 28.868 ( 4.393 -4.393 5.096) 8.035 30.104 ( 1.701 -1.701 -6.721) 7.138 30.183 ( 5.569 -5.569 -3.637) 8.675 31.502 ( -3.605 3.605 -28.310) 28.765 32.800 ( -4.375 4.375 30.370) 30.994 ======================= 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| 2.053 ( 0.000 3.280 16.569) 16.890 2.453 ( -0.000 -31.616 12.499) 33.997 3.776 ( 0.000 0.713 26.523) 26.533 3.997 ( -0.000 0.414 -18.715) 18.719 4.075 ( -0.000 -6.110 -15.623) 16.776 5.019 ( 0.000 -1.774 36.804) 36.847 5.118 ( -0.000 2.347 -19.789) 19.928 5.679 ( -0.000 8.344 -5.874) 10.204 5.784 ( -0.000 -0.960 -0.844) 1.278 5.888 ( -0.000 6.244 -6.386) 8.931 5.978 ( -0.000 -2.347 -0.097) 2.349 6.612 ( 0.000 0.699 8.703) 8.731 8.350 ( -0.000 1.336 -1.939) 2.355 8.495 ( 0.000 0.225 1.811) 1.825 8.872 ( -0.000 1.453 -1.743) 2.269 8.954 ( -0.000 -5.024 -0.268) 5.031 9.587 ( 0.000 4.584 11.503) 12.382 9.634 ( 0.000 0.360 11.540) 11.546 9.993 ( -0.000 -3.865 -7.937) 8.828 10.791 ( 0.000 -1.276 10.624) 10.700 14.652 ( -0.000 2.249 -14.984) 15.152 14.859 ( -0.000 1.487 -1.877) 2.394 14.880 ( 0.000 -0.334 4.199) 4.212 15.058 ( -0.000 -10.308 -2.824) 10.688 16.472 ( -0.000 4.345 -5.487) 6.999 16.507 ( -0.000 1.005 -6.064) 6.147 18.650 ( 0.000 0.084 8.932) 8.932 19.228 ( 0.000 2.209 15.120) 15.281 28.545 ( 0.000 5.138 0.013) 5.138 28.604 ( 0.000 1.123 2.139) 2.416 28.804 ( 0.000 -1.217 5.675) 5.804 28.950 ( -0.000 -11.009 5.740) 12.415 29.922 ( -0.000 2.485 -7.342) 7.751 30.005 ( -0.000 -4.935 -9.406) 10.622 31.018 ( -0.000 1.514 -20.665) 20.720 33.430 ( 0.000 4.345 25.026) 25.400 ======================= 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| 2.380 ( 0.000 0.000 9.684) 9.684 2.380 ( 0.000 0.000 9.684) 9.684 3.622 ( -0.000 -0.000 -15.369) 15.369 3.622 ( -0.000 -0.000 -15.369) 15.369 4.393 ( 0.000 0.000 29.361) 29.361 4.689 ( -0.000 -0.000 -21.317) 21.317 5.568 ( 0.000 0.000 11.788) 11.788 5.573 ( -0.000 -0.000 -12.525) 12.525 5.573 ( -0.000 -0.000 -12.525) 12.525 5.989 ( 0.000 0.000 3.740) 3.740 5.989 ( 0.000 0.000 3.740) 3.740 6.756 ( 0.000 0.000 4.053) 4.053 8.305 ( -0.000 -0.000 -3.332) 3.332 8.664 ( 0.000 0.000 13.999) 13.999 8.851 ( -0.000 -0.000 -1.677) 1.677 8.851 ( -0.000 -0.000 -1.677) 1.677 9.780 ( -0.000 -0.000 -7.475) 7.475 9.868 ( 0.000 0.000 9.417) 9.417 9.868 ( 0.000 0.000 9.417) 9.417 11.028 ( 0.000 0.000 11.972) 11.972 14.400 ( -0.000 -0.000 -11.216) 11.216 14.820 ( -0.000 -0.000 -2.286) 2.286 14.965 ( 0.000 0.000 3.942) 3.942 14.965 ( 0.000 0.000 3.942) 3.942 16.383 ( -0.000 -0.000 -6.279) 6.279 16.383 ( -0.000 -0.000 -6.279) 6.279 18.853 ( 0.000 0.000 9.734) 9.734 19.497 ( 0.000 0.000 7.738) 7.738 28.654 ( 0.000 0.000 2.276) 2.276 28.665 ( 0.000 0.000 0.495) 0.495 28.926 ( 0.000 0.000 7.199) 7.199 28.926 ( 0.000 0.000 7.199) 7.199 29.772 ( -0.000 -0.000 -9.138) 9.138 29.772 ( -0.000 -0.000 -9.138) 9.138 30.676 ( -0.000 -0.000 -11.911) 11.911 33.938 ( 0.000 0.000 18.602) 18.602 ======================= 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| 1.475 ( 0.000 8.676 -0.000) 8.676 3.066 ( -0.000 -39.585 0.000) 39.585 3.159 ( 0.000 10.873 -0.000) 10.873 3.674 ( -0.000 -6.921 0.000) 6.921 4.395 ( 0.000 4.417 -0.000) 4.417 4.672 ( 0.000 2.030 -0.000) 2.030 5.364 ( 0.000 21.951 -0.000) 21.951 5.594 ( 0.000 7.481 -0.000) 7.481 5.731 ( -0.000 -0.584 0.000) 0.584 6.123 ( 0.000 6.104 -0.000) 6.104 6.170 ( -0.000 -6.101 0.000) 6.101 6.240 ( -0.000 -10.352 0.000) 10.352 8.304 ( 0.000 5.053 -0.000) 5.053 8.423 ( -0.000 -1.944 0.000) 1.944 8.878 ( 0.000 2.727 -0.000) 2.727 9.133 ( -0.000 -8.569 0.000) 8.569 9.141 ( 0.000 6.547 -0.000) 6.547 9.328 ( -0.000 -0.887 0.000) 0.887 10.211 ( 0.000 5.154 -0.000) 5.154 10.699 ( -0.000 -15.025 0.000) 15.025 14.788 ( -0.000 -0.628 0.000) 0.628 14.901 ( -0.000 -8.432 0.000) 8.432 14.968 ( 0.000 9.215 -0.000) 9.215 15.517 ( -0.000 -12.808 0.000) 12.808 16.425 ( 0.000 10.704 -0.000) 10.704 16.617 ( 0.000 1.833 -0.000) 1.833 18.496 ( 0.000 4.261 -0.000) 4.261 18.632 ( -0.000 -1.153 0.000) 1.153 28.484 ( 0.000 2.166 -0.000) 2.166 28.603 ( -0.000 -1.459 0.000) 1.459 28.711 ( -0.000 -1.959 0.000) 1.959 29.010 ( -0.000 -11.675 0.000) 11.675 30.006 ( 0.000 4.813 -0.000) 4.813 30.452 ( -0.000 -12.622 0.000) 12.622 31.972 ( 0.000 11.487 -0.000) 11.487 32.177 ( 0.000 1.259 -0.000) 1.259 ======================= 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| 2.106 ( -3.562 -40.809 0.000) 40.964 2.106 ( 40.809 3.562 0.000) 40.964 3.466 ( -4.513 0.177 0.000) 4.516 3.466 ( -0.177 4.513 0.000) 4.516 4.553 ( -2.113 -7.478 0.000) 7.771 4.553 ( 7.478 2.113 0.000) 7.771 5.653 ( -8.270 3.439 -0.000) 8.957 5.653 ( -3.439 8.270 -0.000) 8.957 5.873 ( -9.496 -6.306 0.000) 11.399 5.873 ( 6.306 9.496 0.000) 11.399 6.195 ( 1.102 -1.157 0.000) 1.598 6.195 ( 1.157 -1.102 0.000) 1.598 8.381 ( -2.072 0.689 0.000) 2.183 8.381 ( -0.689 2.072 0.000) 2.183 8.973 ( -2.625 -3.785 0.000) 4.606 8.973 ( 3.785 2.625 0.000) 4.606 9.271 ( -3.919 -1.113 -0.000) 4.074 9.271 ( 1.113 3.919 -0.000) 4.074 10.399 ( -0.580 -6.841 0.000) 6.866 10.399 ( 6.841 0.580 0.000) 6.866 14.792 ( 0.445 -1.834 0.000) 1.887 14.792 ( 1.834 -0.445 0.000) 1.887 15.228 ( -4.308 -9.051 0.000) 10.024 15.228 ( 9.051 4.308 0.000) 10.024 16.587 ( -5.618 1.346 -0.000) 5.777 16.587 ( -1.346 5.618 -0.000) 5.777 18.579 ( -1.667 0.967 0.000) 1.927 18.579 ( -0.967 1.667 0.000) 1.927 28.545 ( -2.160 -0.147 0.000) 2.165 28.545 ( 0.147 2.160 0.000) 2.165 28.780 ( -0.059 -7.012 0.000) 7.013 28.780 ( 7.012 0.059 0.000) 7.013 30.198 ( -1.547 -9.572 0.000) 9.696 30.198 ( 9.572 1.547 0.000) 9.696 32.141 ( -4.353 3.992 0.000) 5.906 32.141 ( -3.992 4.353 0.000) 5.906 ======================= 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| 1.743 ( 0.000 4.149 11.794) 12.503 2.231 ( -0.000 -37.423 8.061) 38.282 3.375 ( 0.000 2.004 9.030) 9.249 4.083 ( 0.000 4.594 29.582) 29.936 4.329 ( -0.000 1.288 -12.060) 12.129 4.492 ( -0.000 -10.755 -2.871) 11.132 5.516 ( -0.000 7.007 -17.651) 18.991 5.736 ( 0.000 3.074 2.584) 4.016 5.745 ( 0.000 4.549 -1.203) 4.705 6.008 ( -0.000 1.024 -2.249) 2.471 6.056 ( -0.000 -0.056 -6.676) 6.677 6.387 ( 0.000 -0.848 12.477) 12.506 8.372 ( 0.000 1.008 -0.555) 1.151 8.449 ( 0.000 0.879 2.639) 2.781 8.911 ( -0.000 2.014 -1.851) 2.736 8.977 ( -0.000 -3.820 -1.729) 4.193 9.365 ( 0.000 4.042 8.987) 9.854 9.412 ( 0.000 -0.140 8.772) 8.773 10.163 ( -0.000 -2.242 -8.314) 8.611 10.579 ( 0.000 -4.136 9.588) 10.442 14.807 ( 0.000 -0.356 2.657) 2.681 14.808 ( -0.000 -1.790 0.859) 1.985 14.989 ( -0.000 3.957 -11.133) 11.816 15.189 ( -0.000 -8.839 -7.326) 11.480 16.565 ( -0.000 5.411 -3.208) 6.290 16.610 ( -0.000 1.082 -3.596) 3.755 18.520 ( 0.000 0.417 2.325) 2.362 18.882 ( 0.000 1.762 16.815) 16.907 28.549 ( 0.000 3.941 0.502) 3.972 28.576 ( -0.000 0.358 -0.432) 0.561 28.711 ( 0.000 -1.126 3.083) 3.283 28.843 ( -0.000 -9.801 4.348) 10.722 30.044 ( -0.000 2.810 -4.183) 5.039 30.162 ( -0.000 -7.929 -5.349) 9.565 31.540 ( -0.000 3.776 -28.941) 29.187 32.848 ( 0.000 3.777 30.593) 30.825 ======================= 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| 2.087 ( 0.000 0.000 16.076) 16.076 2.087 ( 0.000 0.000 16.076) 16.076 3.780 ( 0.000 0.000 26.978) 26.978 4.001 ( -0.000 -0.000 -18.942) 18.942 4.001 ( -0.000 -0.000 -18.942) 18.942 5.003 ( 0.000 0.000 38.230) 38.230 5.141 ( -0.000 -0.000 -21.995) 21.995 5.763 ( -0.000 -0.000 -3.834) 3.834 5.763 ( -0.000 -0.000 -3.834) 3.834 5.963 ( -0.000 -0.000 -2.774) 2.774 5.963 ( -0.000 -0.000 -2.774) 2.774 6.616 ( 0.000 0.000 9.508) 9.508 8.361 ( -0.000 -0.000 -1.759) 1.759 8.514 ( 0.000 0.000 3.087) 3.087 8.889 ( -0.000 -0.000 -1.996) 1.996 8.889 ( -0.000 -0.000 -1.996) 1.996 9.639 ( 0.000 0.000 11.859) 11.859 9.639 ( 0.000 0.000 11.859) 11.859 9.945 ( -0.000 -0.000 -8.387) 8.387 10.781 ( 0.000 0.000 11.739) 11.739 14.688 ( -0.000 -0.000 -15.810) 15.810 14.877 ( 0.000 0.000 4.216) 4.216 14.877 ( 0.000 0.000 4.216) 4.216 14.935 ( -0.000 -0.000 -8.060) 8.060 16.517 ( -0.000 -0.000 -6.140) 6.140 16.517 ( -0.000 -0.000 -6.140) 6.140 18.649 ( 0.000 0.000 9.003) 9.003 19.254 ( 0.000 0.000 15.247) 15.247 28.604 ( 0.000 0.000 2.087) 2.087 28.654 ( 0.000 0.000 0.720) 0.720 28.791 ( 0.000 0.000 5.634) 5.634 28.791 ( 0.000 0.000 5.634) 5.634 29.949 ( -0.000 -0.000 -7.549) 7.549 29.949 ( -0.000 -0.000 -7.549) 7.549 31.035 ( -0.000 -0.000 -22.313) 22.313 33.478 ( 0.000 0.000 25.558) 25.558 ======================= 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| 1.613 ( 0.000 4.560 -0.000) 4.560 2.144 ( -0.000 -40.183 0.000) 40.183 3.422 ( 0.000 8.992 -0.000) 8.992 3.558 ( -0.000 -3.965 0.000) 3.965 4.460 ( 0.000 1.957 -0.000) 1.957 4.576 ( -0.000 -7.669 0.000) 7.669 5.706 ( 0.000 3.378 -0.000) 3.378 5.732 ( 0.000 0.490 -0.000) 0.490 5.773 ( 0.000 16.974 -0.000) 16.974 6.059 ( -0.000 -4.243 0.000) 4.243 6.128 ( -0.000 -1.977 0.000) 1.977 6.181 ( -0.000 -0.866 0.000) 0.866 8.384 ( 0.000 2.657 -0.000) 2.657 8.408 ( 0.000 0.110 -0.000) 0.110 8.935 ( 0.000 2.485 -0.000) 2.485 9.004 ( -0.000 -3.966 0.000) 3.966 9.259 ( 0.000 4.351 -0.000) 4.351 9.312 ( -0.000 -0.582 0.000) 0.582 10.296 ( 0.000 2.918 -0.000) 2.918 10.434 ( -0.000 -9.780 0.000) 9.780 14.778 ( -0.000 -0.364 0.000) 0.364 14.791 ( -0.000 -2.421 0.000) 2.421 15.118 ( 0.000 5.064 -0.000) 5.064 15.279 ( -0.000 -9.414 0.000) 9.414 16.599 ( 0.000 5.834 -0.000) 5.834 16.648 ( 0.000 1.091 -0.000) 1.091 18.574 ( 0.000 2.918 -0.000) 2.918 18.613 ( -0.000 -0.661 0.000) 0.661 28.538 ( 0.000 3.105 -0.000) 3.105 28.593 ( 0.000 0.210 -0.000) 0.210 28.679 ( -0.000 -1.081 0.000) 1.081 28.791 ( -0.000 -8.998 0.000) 8.998 30.089 ( 0.000 2.933 -0.000) 2.933 30.218 ( -0.000 -8.936 0.000) 8.936 32.161 ( 0.000 6.419 -0.000) 6.419 32.211 ( 0.000 1.542 -0.000) 1.542 ======================= 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| 1.787 ( 0.000 0.000 11.437) 11.437 1.787 ( 0.000 0.000 11.437) 11.437 3.390 ( 0.000 0.000 7.999) 7.999 4.161 ( 0.000 0.000 39.121) 39.121 4.341 ( -0.000 -0.000 -12.595) 12.595 4.341 ( -0.000 -0.000 -12.595) 12.595 5.592 ( -0.000 -0.000 -21.259) 21.259 5.761 ( 0.000 0.000 1.668) 1.668 5.761 ( 0.000 0.000 1.668) 1.668 6.064 ( -0.000 -0.000 -4.557) 4.557 6.064 ( -0.000 -0.000 -4.557) 4.557 6.363 ( 0.000 0.000 14.761) 14.761 8.384 ( -0.000 -0.000 -0.870) 0.870 8.462 ( 0.000 0.000 2.514) 2.514 8.934 ( -0.000 -0.000 -2.230) 2.230 8.934 ( -0.000 -0.000 -2.230) 2.230 9.412 ( 0.000 0.000 9.118) 9.118 9.412 ( 0.000 0.000 9.118) 9.118 10.127 ( -0.000 -0.000 -9.207) 9.207 10.545 ( 0.000 0.000 10.970) 10.970 14.803 ( 0.000 0.000 2.665) 2.665 14.803 ( 0.000 0.000 2.665) 2.665 15.005 ( -0.000 -0.000 -13.098) 13.098 15.107 ( -0.000 -0.000 -7.115) 7.115 16.621 ( -0.000 -0.000 -3.610) 3.610 16.621 ( -0.000 -0.000 -3.610) 3.610 18.524 ( 0.000 0.000 1.919) 1.919 18.903 ( 0.000 0.000 17.191) 17.191 28.581 ( 0.000 0.000 0.043) 0.043 28.631 ( 0.000 0.000 1.495) 1.495 28.700 ( 0.000 0.000 3.042) 3.042 28.700 ( 0.000 0.000 3.042) 3.042 30.074 ( -0.000 -0.000 -4.308) 4.308 30.074 ( -0.000 -0.000 -4.308) 4.308 31.579 ( -0.000 -0.000 -29.483) 29.483 32.890 ( 0.000 0.000 30.711) 30.711 ======================= 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| 1.661 ( 0.000 0.000 -0.000) 0.000 1.661 ( 0.000 0.000 -0.000) 0.000 3.516 ( 0.000 0.000 0.000) 0.000 3.516 ( 0.000 0.000 0.000) 0.000 4.479 ( 0.000 0.000 -0.000) 0.000 4.479 ( 0.000 0.000 -0.000) 0.000 5.740 ( 0.000 0.000 -0.000) 0.000 5.740 ( 0.000 0.000 -0.000) 0.000 6.011 ( -0.000 -0.000 0.000) 0.000 6.011 ( -0.000 -0.000 0.000) 0.000 6.113 ( 0.000 0.000 -0.000) 0.000 6.113 ( 0.000 0.000 -0.000) 0.000 8.412 ( 0.000 0.000 0.000) 0.000 8.412 ( 0.000 0.000 0.000) 0.000 8.964 ( 0.000 0.000 -0.000) 0.000 8.964 ( 0.000 0.000 -0.000) 0.000 9.306 ( 0.000 0.000 -0.000) 0.000 9.306 ( 0.000 0.000 -0.000) 0.000 10.327 ( 0.000 0.000 0.000) 0.000 10.327 ( 0.000 0.000 0.000) 0.000 14.774 ( 0.000 0.000 -0.000) 0.000 14.774 ( 0.000 0.000 -0.000) 0.000 15.171 ( 0.000 0.000 0.000) 0.000 15.171 ( 0.000 0.000 0.000) 0.000 16.660 ( 0.000 0.000 -0.000) 0.000 16.660 ( 0.000 0.000 -0.000) 0.000 18.606 ( 0.000 0.000 0.000) 0.000 18.606 ( 0.000 0.000 0.000) 0.000 28.598 ( 0.000 0.000 0.000) 0.000 28.598 ( 0.000 0.000 0.000) 0.000 28.668 ( -0.000 -0.000 0.000) 0.000 28.668 ( 0.000 0.000 -0.000) 0.000 30.120 ( 0.000 0.000 -0.000) 0.000 30.120 ( 0.000 0.000 -0.000) 0.000 32.228 ( 0.000 0.000 0.000) 0.000 32.228 ( 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 11105.258 11105.258 21797.133 0.000 0.000 0.000 3/28224 20.0 2762.631 2762.631 3887.460 0.000 0.000 0.000 3/28224 30.0 910.639 910.639 1120.388 0.000 0.000 0.000 3/28224 40.0 449.681 449.681 521.285 0.000 0.000 0.000 3/28224 50.0 270.150 270.150 309.328 0.000 0.000 0.000 3/28224 60.0 181.834 181.834 208.863 0.000 0.000 0.000 3/28224 70.0 132.520 132.520 153.297 0.000 0.000 0.000 3/28224 80.0 102.415 102.415 119.304 0.000 0.000 0.000 3/28224 90.0 82.706 82.706 96.897 0.000 0.000 0.000 3/28224 100.0 69.056 69.056 81.254 0.000 0.000 0.000 3/28224 110.0 59.162 59.162 69.826 0.000 0.000 0.000 3/28224 120.0 51.717 51.717 61.170 0.000 0.000 0.000 3/28224 130.0 45.940 45.940 54.416 0.000 0.000 0.000 3/28224 140.0 41.341 41.341 49.018 0.000 0.000 0.000 3/28224 150.0 37.599 37.599 44.615 0.000 0.000 0.000 3/28224 160.0 34.499 34.499 40.961 0.000 0.000 0.000 3/28224 170.0 31.890 31.890 37.884 0.000 0.000 0.000 3/28224 180.0 29.664 29.664 35.262 0.000 0.000 0.000 3/28224 190.0 27.743 27.743 33.001 0.000 0.000 0.000 3/28224 200.0 26.069 26.069 31.034 0.000 0.000 0.000 3/28224 210.0 24.596 24.596 29.307 0.000 0.000 0.000 3/28224 220.0 23.290 23.290 27.780 0.000 0.000 0.000 3/28224 230.0 22.124 22.124 26.421 0.000 0.000 0.000 3/28224 240.0 21.077 21.077 25.203 0.000 0.000 0.000 3/28224 250.0 20.130 20.130 24.105 0.000 0.000 0.000 3/28224 260.0 19.271 19.271 23.111 0.000 0.000 0.000 3/28224 270.0 18.486 18.486 22.206 0.000 0.000 0.000 3/28224 280.0 17.768 17.768 21.379 0.000 0.000 0.000 3/28224 290.0 17.107 17.107 20.619 0.000 0.000 0.000 3/28224 300.0 16.496 16.496 19.919 0.000 0.000 0.000 3/28224 310.0 15.931 15.931 19.271 0.000 0.000 0.000 3/28224 320.0 15.405 15.405 18.670 0.000 0.000 0.000 3/28224 330.0 14.915 14.915 18.110 0.000 0.000 0.000 3/28224 340.0 14.458 14.458 17.587 0.000 0.000 0.000 3/28224 350.0 14.029 14.029 17.098 0.000 0.000 0.000 3/28224 360.0 13.627 13.627 16.638 0.000 0.000 0.000 3/28224 370.0 13.248 13.248 16.206 0.000 0.000 0.000 3/28224 380.0 12.891 12.891 15.798 0.000 0.000 0.000 3/28224 390.0 12.554 12.554 15.412 0.000 0.000 0.000 3/28224 400.0 12.235 12.235 15.046 0.000 0.000 0.000 3/28224 410.0 11.932 11.932 14.700 0.000 0.000 0.000 3/28224 420.0 11.645 11.645 14.370 0.000 0.000 0.000 3/28224 430.0 11.372 11.372 14.056 0.000 0.000 0.000 3/28224 440.0 11.112 11.112 13.757 0.000 0.000 0.000 3/28224 450.0 10.864 10.864 13.471 0.000 0.000 0.000 3/28224 460.0 10.628 10.628 13.198 0.000 0.000 0.000 3/28224 470.0 10.402 10.402 12.936 0.000 0.000 0.000 3/28224 480.0 10.185 10.185 12.685 0.000 0.000 0.000 3/28224 490.0 9.978 9.978 12.444 0.000 0.000 0.000 3/28224 500.0 9.779 9.779 12.213 0.000 0.000 0.000 3/28224 510.0 9.589 9.589 11.991 0.000 0.000 0.000 3/28224 520.0 9.405 9.405 11.777 0.000 0.000 0.000 3/28224 530.0 9.229 9.229 11.570 0.000 0.000 0.000 3/28224 540.0 9.060 9.060 11.372 0.000 0.000 0.000 3/28224 550.0 8.897 8.897 11.180 0.000 0.000 0.000 3/28224 560.0 8.739 8.739 10.994 0.000 0.000 0.000 3/28224 570.0 8.587 8.587 10.815 0.000 0.000 0.000 3/28224 580.0 8.441 8.441 10.642 0.000 0.000 0.000 3/28224 590.0 8.300 8.300 10.474 0.000 0.000 0.000 3/28224 600.0 8.163 8.163 10.312 0.000 0.000 0.000 3/28224 610.0 8.031 8.031 10.155 0.000 0.000 0.000 3/28224 620.0 7.903 7.903 10.002 0.000 0.000 0.000 3/28224 630.0 7.779 7.779 9.854 0.000 0.000 0.000 3/28224 640.0 7.659 7.659 9.711 0.000 0.000 0.000 3/28224 650.0 7.543 7.543 9.572 0.000 0.000 0.000 3/28224 660.0 7.430 7.430 9.436 0.000 0.000 0.000 3/28224 670.0 7.321 7.321 9.305 0.000 0.000 0.000 3/28224 680.0 7.214 7.214 9.177 0.000 0.000 0.000 3/28224 690.0 7.111 7.111 9.052 0.000 0.000 0.000 3/28224 700.0 7.011 7.011 8.931 0.000 0.000 0.000 3/28224 710.0 6.914 6.914 8.813 0.000 0.000 0.000 3/28224 720.0 6.819 6.819 8.699 0.000 0.000 0.000 3/28224 730.0 6.727 6.727 8.587 0.000 0.000 0.000 3/28224 740.0 6.637 6.637 8.478 0.000 0.000 0.000 3/28224 750.0 6.550 6.550 8.371 0.000 0.000 0.000 3/28224 760.0 6.465 6.465 8.268 0.000 0.000 0.000 3/28224 770.0 6.382 6.382 8.167 0.000 0.000 0.000 3/28224 780.0 6.301 6.301 8.068 0.000 0.000 0.000 3/28224 790.0 6.223 6.223 7.972 0.000 0.000 0.000 3/28224 800.0 6.146 6.146 7.878 0.000 0.000 0.000 3/28224 810.0 6.071 6.071 7.786 0.000 0.000 0.000 3/28224 820.0 5.998 5.998 7.696 0.000 0.000 0.000 3/28224 830.0 5.927 5.927 7.608 0.000 0.000 0.000 3/28224 840.0 5.857 5.857 7.522 0.000 0.000 0.000 3/28224 850.0 5.789 5.789 7.438 0.000 0.000 0.000 3/28224 860.0 5.723 5.723 7.356 0.000 0.000 0.000 3/28224 870.0 5.658 5.658 7.276 0.000 0.000 0.000 3/28224 880.0 5.594 5.594 7.198 0.000 0.000 0.000 3/28224 890.0 5.532 5.532 7.121 0.000 0.000 0.000 3/28224 900.0 5.472 5.472 7.045 0.000 0.000 0.000 3/28224 910.0 5.412 5.412 6.972 0.000 0.000 0.000 3/28224 920.0 5.354 5.354 6.899 0.000 0.000 0.000 3/28224 930.0 5.297 5.297 6.829 0.000 0.000 0.000 3/28224 940.0 5.242 5.242 6.759 0.000 0.000 0.000 3/28224 950.0 5.187 5.187 6.691 0.000 0.000 0.000 3/28224 960.0 5.134 5.134 6.625 0.000 0.000 0.000 3/28224 970.0 5.082 5.082 6.560 0.000 0.000 0.000 3/28224 980.0 5.030 5.030 6.496 0.000 0.000 0.000 3/28224 990.0 4.980 4.980 6.433 0.000 0.000 0.000 3/28224 1000.0 4.931 4.931 6.371 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 20:07:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|