----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:29:34]------------------------- 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 -3.450498465000000 3.450498465000000 3.093747010000000 b 3.450498465000000 -3.450498465000000 3.093747010000000 c 3.450498465000000 3.450498465000000 -3.093747010000000 Atomic positions (fractional): *1 O 0.50342204922258 0.31938661069259 0.18403543853000 15.999 2 O 0.06938661069259 0.38535117216259 0.31596456147000 15.999 3 O 0.06938661069259 0.75342204922258 0.68403543853000 15.999 4 O 0.13535117216259 0.31938661069259 0.81596456147000 15.999 5 O 0.68061338930741 0.86464882783741 0.18403543853000 15.999 6 O 0.24657795077742 0.93061338930741 0.31596456147000 15.999 7 O 0.61464882783741 0.93061338930741 0.68403543853000 15.999 8 O 0.68061338930741 0.49657795077742 0.81596456147000 15.999 *9 As 0.25000000000000 0.75000000000000 0.50000000000000 74.922 10 As 0.50000000000000 0.50000000000000 0.00000000000000 74.922 *11 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 12 Lu 0.75000000000000 0.25000000000000 0.50000000000000 174.967 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.900996930000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.900996930000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.187494020000000 Atomic positions (fractional): *1 O 0.00000000000000 0.18403543853000 0.31938661069259 15.999 > 1 2 O 0.81596456147000 0.50000000000000 0.56938661069259 15.999 > 2 3 O 0.18403543853000 0.50000000000000 0.56938661069259 15.999 > 3 4 O 0.50000000000000 0.31596456147000 0.81938661069259 15.999 > 4 5 O 0.18403543853000 0.00000000000000 0.68061338930741 15.999 > 5 6 O 0.00000000000000 0.31596456147000 0.93061338930741 15.999 > 6 7 O 0.00000000000000 0.68403543853000 0.93061338930741 15.999 > 7 8 O 0.31596456147000 0.50000000000000 0.18061338930741 15.999 > 8 9 O 0.50000000000000 0.68403543853000 0.81938661069259 15.999 > 1 10 O 0.31596456147000 0.00000000000000 0.06938661069259 15.999 > 2 11 O 0.68403543853000 0.00000000000000 0.06938661069259 15.999 > 3 12 O 0.00000000000000 0.81596456147000 0.31938661069259 15.999 > 4 13 O 0.68403543853000 0.50000000000000 0.18061338930741 15.999 > 5 14 O 0.50000000000000 0.81596456147000 0.43061338930741 15.999 > 6 15 O 0.50000000000000 0.18403543853000 0.43061338930741 15.999 > 7 16 O 0.81596456147000 0.00000000000000 0.68061338930741 15.999 > 8 *17 As 0.00000000000000 0.50000000000000 0.75000000000000 74.922 > 9 18 As 0.00000000000000 0.00000000000000 0.50000000000000 74.922 > 10 19 As 0.50000000000000 0.00000000000000 0.25000000000000 74.922 > 9 20 As 0.50000000000000 0.50000000000000 0.00000000000000 74.922 > 10 *21 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 > 11 22 Lu 0.50000000000000 0.00000000000000 0.75000000000000 174.967 > 12 23 Lu 0.50000000000000 0.50000000000000 0.50000000000000 174.967 > 11 24 Lu 0.00000000000000 0.50000000000000 0.25000000000000 174.967 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 6.900996930000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.900996930000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.374988040000000 Atomic positions (fractional): *1 O 0.00000000000000 0.18403543853000 0.15969330534629 15.999 > 1 2 O 0.00000000000000 0.18403543853000 0.65969330534629 15.999 > 1 3 O 0.81596456147000 0.50000000000000 0.28469330534629 15.999 > 2 4 O 0.81596456147000 0.50000000000000 0.78469330534629 15.999 > 2 5 O 0.18403543853000 0.50000000000000 0.28469330534629 15.999 > 3 6 O 0.18403543853000 0.50000000000000 0.78469330534629 15.999 > 3 7 O 0.50000000000000 0.31596456147000 0.40969330534629 15.999 > 4 8 O 0.50000000000000 0.31596456147000 0.90969330534629 15.999 > 4 9 O 0.18403543853000 0.00000000000000 0.34030669465371 15.999 > 5 10 O 0.18403543853000 0.00000000000000 0.84030669465371 15.999 > 5 11 O 0.00000000000000 0.31596456147000 0.46530669465371 15.999 > 6 12 O 0.00000000000000 0.31596456147000 0.96530669465371 15.999 > 6 13 O 0.00000000000000 0.68403543853000 0.46530669465371 15.999 > 7 14 O 0.00000000000000 0.68403543853000 0.96530669465371 15.999 > 7 15 O 0.31596456147000 0.50000000000000 0.09030669465371 15.999 > 8 16 O 0.31596456147000 0.50000000000000 0.59030669465371 15.999 > 8 17 O 0.50000000000000 0.68403543853000 0.40969330534629 15.999 > 1 18 O 0.50000000000000 0.68403543853000 0.90969330534629 15.999 > 1 19 O 0.31596456147000 0.00000000000000 0.03469330534629 15.999 > 2 20 O 0.31596456147000 0.00000000000000 0.53469330534629 15.999 > 2 21 O 0.68403543853000 0.00000000000000 0.03469330534629 15.999 > 3 22 O 0.68403543853000 0.00000000000000 0.53469330534629 15.999 > 3 23 O 0.00000000000000 0.81596456147000 0.15969330534629 15.999 > 4 24 O 0.00000000000000 0.81596456147000 0.65969330534629 15.999 > 4 25 O 0.68403543853000 0.50000000000000 0.09030669465371 15.999 > 5 26 O 0.68403543853000 0.50000000000000 0.59030669465371 15.999 > 5 27 O 0.50000000000000 0.81596456147000 0.21530669465371 15.999 > 6 28 O 0.50000000000000 0.81596456147000 0.71530669465371 15.999 > 6 29 O 0.50000000000000 0.18403543853000 0.21530669465371 15.999 > 7 30 O 0.50000000000000 0.18403543853000 0.71530669465371 15.999 > 7 31 O 0.81596456147000 0.00000000000000 0.34030669465371 15.999 > 8 32 O 0.81596456147000 0.00000000000000 0.84030669465371 15.999 > 8 *33 As 0.00000000000000 0.50000000000000 0.37500000000000 74.922 > 9 34 As 0.00000000000000 0.50000000000000 0.87500000000000 74.922 > 9 35 As 0.00000000000000 0.00000000000000 0.25000000000000 74.922 > 10 36 As 0.00000000000000 0.00000000000000 0.75000000000000 74.922 > 10 37 As 0.50000000000000 0.00000000000000 0.12500000000000 74.922 > 9 38 As 0.50000000000000 0.00000000000000 0.62500000000000 74.922 > 9 39 As 0.50000000000000 0.50000000000000 0.00000000000000 74.922 > 10 40 As 0.50000000000000 0.50000000000000 0.50000000000000 74.922 > 10 *41 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 > 11 42 Lu 0.00000000000000 0.00000000000000 0.50000000000000 174.967 > 11 43 Lu 0.50000000000000 0.00000000000000 0.37500000000000 174.967 > 12 44 Lu 0.50000000000000 0.00000000000000 0.87500000000000 174.967 > 12 45 Lu 0.50000000000000 0.50000000000000 0.25000000000000 174.967 > 11 46 Lu 0.50000000000000 0.50000000000000 0.75000000000000 174.967 > 11 47 Lu 0.00000000000000 0.50000000000000 0.12500000000000 174.967 > 12 48 Lu 0.00000000000000 0.50000000000000 0.62500000000000 174.967 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4470872 0.0000000 0.0000000 0.0000000 3.4470872 0.0000000 0.0000000 0.0000000 3.9634765 -------------------------- Born effective charges -------------------------- 1 O -1.0635015 0.0000000 0.0000000 0.0000000 -2.5628921 0.4876589 0.0000000 0.3974339 -2.0636338 2 O -2.5628921 0.0000000 -0.4876589 0.0000000 -1.0635015 0.0000000 -0.3974339 0.0000000 -2.0636338 3 O -2.5628921 0.0000000 0.4876589 0.0000000 -1.0635015 0.0000000 0.3974339 0.0000000 -2.0636338 4 O -1.0635015 0.0000000 0.0000000 0.0000000 -2.5628921 -0.4876589 0.0000000 -0.3974339 -2.0636338 5 O -2.5628921 0.0000000 -0.4876589 0.0000000 -1.0635015 0.0000000 -0.3974339 0.0000000 -2.0636338 6 O -1.0635015 0.0000000 0.0000000 0.0000000 -2.5628921 0.4876589 0.0000000 0.3974339 -2.0636338 7 O -1.0635015 0.0000000 0.0000000 0.0000000 -2.5628921 -0.4876589 0.0000000 -0.3974339 -2.0636338 8 O -2.5628921 0.0000000 0.4876589 0.0000000 -1.0635015 0.0000000 0.3974339 0.0000000 -2.0636338 9 As 3.3141717 0.0000000 0.0000000 0.0000000 3.3141717 0.0000000 0.0000000 0.0000000 4.1332753 10 As 3.3141717 0.0000000 0.0000000 0.0000000 3.3141717 0.0000000 0.0000000 0.0000000 4.1332753 11 Lu 3.9386155 0.0000000 0.0000000 0.0000000 3.9386155 0.0000000 0.0000000 0.0000000 4.1212601 12 Lu 3.9386155 0.0000000 0.0000000 0.0000000 3.9386155 0.0000000 0.0000000 0.0000000 4.1212601 ---------------------------------------------------------------------------- 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: 0.078 Solver_block: 160 / 160 - Time: 0.033 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.113 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 144/144 Permutation basis: 3276/3276 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 217 Number of blocks in projector: 225 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 5 --- Eigsh_solver_block: 1 / 5 --- Block_size: 90 Use standard eigh solver. --- Eigsh_solver_block: 2 / 5 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 3 / 5 --- Block_size: 51 Use standard eigh solver. --- Eigsh_solver_block: 4 / 5 --- Block_size: 6 Use standard eigh solver. --- Eigsh_solver_block: 5 / 5 --- Block_size: 6 Use standard eigh solver. Tree of FC basis block matrices: - (217, 208), data: False |-- (6, 6), data: True |-- (6, 6), data: True |-- (51, 48), data: True |-- (64, 62), data: True |-- (90, 86), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:29:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:29:38]------------------------- 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 -3.450498465000000 3.450498465000000 3.093747010000000 b 3.450498465000000 -3.450498465000000 3.093747010000000 c 3.450498465000000 3.450498465000000 -3.093747010000000 Atomic positions (fractional): 1 O 0.50342204922258 0.31938661069259 0.18403543853000 15.999 2 O 0.06938661069259 0.38535117216259 0.31596456147000 15.999 3 O 0.06938661069259 0.75342204922258 0.68403543853000 15.999 4 O 0.13535117216259 0.31938661069259 0.81596456147000 15.999 5 O 0.68061338930741 0.86464882783741 0.18403543853000 15.999 6 O 0.24657795077742 0.93061338930741 0.31596456147000 15.999 7 O 0.61464882783741 0.93061338930741 0.68403543853000 15.999 8 O 0.68061338930741 0.49657795077742 0.81596456147000 15.999 9 As 0.25000000000000 0.75000000000000 0.50000000000000 74.922 10 As 0.50000000000000 0.50000000000000 0.00000000000000 74.922 11 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 12 Lu 0.75000000000000 0.25000000000000 0.50000000000000 174.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 6.900996930000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.900996930000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.374988040000000 Atomic positions (fractional): 1 O 0.00000000000000 0.18403543853000 0.15969330534629 15.999 > 1 2 O 0.00000000000000 0.18403543853000 0.65969330534629 15.999 > 1 3 O 0.81596456147000 0.50000000000000 0.28469330534629 15.999 > 3 4 O 0.81596456147000 0.50000000000000 0.78469330534629 15.999 > 3 5 O 0.18403543853000 0.50000000000000 0.28469330534629 15.999 > 5 6 O 0.18403543853000 0.50000000000000 0.78469330534629 15.999 > 5 7 O 0.50000000000000 0.31596456147000 0.40969330534629 15.999 > 7 8 O 0.50000000000000 0.31596456147000 0.90969330534629 15.999 > 7 9 O 0.18403543853000 0.00000000000000 0.34030669465371 15.999 > 9 10 O 0.18403543853000 0.00000000000000 0.84030669465371 15.999 > 9 11 O 0.00000000000000 0.31596456147000 0.46530669465371 15.999 > 11 12 O 0.00000000000000 0.31596456147000 0.96530669465371 15.999 > 11 13 O 0.00000000000000 0.68403543853000 0.46530669465371 15.999 > 13 14 O 0.00000000000000 0.68403543853000 0.96530669465371 15.999 > 13 15 O 0.31596456147000 0.50000000000000 0.09030669465371 15.999 > 15 16 O 0.31596456147000 0.50000000000000 0.59030669465371 15.999 > 15 17 O 0.50000000000000 0.68403543853000 0.40969330534629 15.999 > 1 18 O 0.50000000000000 0.68403543853000 0.90969330534629 15.999 > 1 19 O 0.31596456147000 0.00000000000000 0.03469330534629 15.999 > 3 20 O 0.31596456147000 0.00000000000000 0.53469330534629 15.999 > 3 21 O 0.68403543853000 0.00000000000000 0.03469330534629 15.999 > 5 22 O 0.68403543853000 0.00000000000000 0.53469330534629 15.999 > 5 23 O 0.00000000000000 0.81596456147000 0.15969330534629 15.999 > 7 24 O 0.00000000000000 0.81596456147000 0.65969330534629 15.999 > 7 25 O 0.68403543853000 0.50000000000000 0.09030669465371 15.999 > 9 26 O 0.68403543853000 0.50000000000000 0.59030669465371 15.999 > 9 27 O 0.50000000000000 0.81596456147000 0.21530669465371 15.999 > 11 28 O 0.50000000000000 0.81596456147000 0.71530669465371 15.999 > 11 29 O 0.50000000000000 0.18403543853000 0.21530669465371 15.999 > 13 30 O 0.50000000000000 0.18403543853000 0.71530669465371 15.999 > 13 31 O 0.81596456147000 0.00000000000000 0.34030669465371 15.999 > 15 32 O 0.81596456147000 0.00000000000000 0.84030669465371 15.999 > 15 33 As 0.00000000000000 0.50000000000000 0.37500000000000 74.922 > 33 34 As 0.00000000000000 0.50000000000000 0.87500000000000 74.922 > 33 35 As 0.00000000000000 0.00000000000000 0.25000000000000 74.922 > 35 36 As 0.00000000000000 0.00000000000000 0.75000000000000 74.922 > 35 37 As 0.50000000000000 0.00000000000000 0.12500000000000 74.922 > 33 38 As 0.50000000000000 0.00000000000000 0.62500000000000 74.922 > 33 39 As 0.50000000000000 0.50000000000000 0.00000000000000 74.922 > 35 40 As 0.50000000000000 0.50000000000000 0.50000000000000 74.922 > 35 41 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 > 41 42 Lu 0.00000000000000 0.00000000000000 0.50000000000000 174.967 > 41 43 Lu 0.50000000000000 0.00000000000000 0.37500000000000 174.967 > 43 44 Lu 0.50000000000000 0.00000000000000 0.87500000000000 174.967 > 43 45 Lu 0.50000000000000 0.50000000000000 0.25000000000000 174.967 > 41 46 Lu 0.50000000000000 0.50000000000000 0.75000000000000 174.967 > 41 47 Lu 0.00000000000000 0.50000000000000 0.12500000000000 174.967 > 43 48 Lu 0.00000000000000 0.50000000000000 0.62500000000000 174.967 > 43 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4470872 0.0000000 0.0000000 0.0000000 3.4470872 0.0000000 0.0000000 0.0000000 3.9634765 -------------------------- Born effective charges -------------------------- 1 O -1.0635015 0.0000000 0.0000000 0.0000000 -2.5628921 0.4876589 0.0000000 0.3974339 -2.0636338 2 O -2.5628921 0.0000000 -0.4876589 0.0000000 -1.0635015 0.0000000 -0.3974339 0.0000000 -2.0636338 3 O -2.5628921 0.0000000 0.4876589 0.0000000 -1.0635015 0.0000000 0.3974339 0.0000000 -2.0636338 4 O -1.0635015 0.0000000 0.0000000 0.0000000 -2.5628921 -0.4876589 0.0000000 -0.3974339 -2.0636338 5 O -2.5628921 0.0000000 -0.4876589 0.0000000 -1.0635015 0.0000000 -0.3974339 0.0000000 -2.0636338 6 O -1.0635015 0.0000000 0.0000000 0.0000000 -2.5628921 0.4876589 0.0000000 0.3974339 -2.0636338 7 O -1.0635015 0.0000000 0.0000000 0.0000000 -2.5628921 -0.4876589 0.0000000 -0.3974339 -2.0636338 8 O -2.5628921 0.0000000 0.4876589 0.0000000 -1.0635015 0.0000000 0.3974339 0.0000000 -2.0636338 9 As 3.3141717 0.0000000 0.0000000 0.0000000 3.3141717 0.0000000 0.0000000 0.0000000 4.1332753 10 As 3.3141717 0.0000000 0.0000000 0.0000000 3.3141717 0.0000000 0.0000000 0.0000000 4.1332753 11 Lu 3.9386155 0.0000000 0.0000000 0.0000000 3.9386155 0.0000000 0.0000000 0.0000000 4.1212601 12 Lu 3.9386155 0.0000000 0.0000000 0.0000000 3.9386155 0.0000000 0.0000000 0.0000000 4.1212601 ---------------------------------------------------------------------------- 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: 0.00000009 (yzy) 0.00000009 (yzy) 0.00000009 (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 22:29:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:29:41]------------------------- 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 -3.450498465000000 3.450498465000000 3.093747010000000 b 3.450498465000000 -3.450498465000000 3.093747010000000 c 3.450498465000000 3.450498465000000 -3.093747010000000 Atomic positions (fractional): 1 O 0.50342204922258 0.31938661069259 0.18403543853000 15.999 2 O 0.06938661069259 0.38535117216259 0.31596456147000 15.999 3 O 0.06938661069259 0.75342204922258 0.68403543853000 15.999 4 O 0.13535117216259 0.31938661069259 0.81596456147000 15.999 5 O 0.68061338930741 0.86464882783741 0.18403543853000 15.999 6 O 0.24657795077742 0.93061338930741 0.31596456147000 15.999 7 O 0.61464882783741 0.93061338930741 0.68403543853000 15.999 8 O 0.68061338930741 0.49657795077742 0.81596456147000 15.999 9 As 0.25000000000000 0.75000000000000 0.50000000000000 74.922 10 As 0.50000000000000 0.50000000000000 0.00000000000000 74.922 11 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 12 Lu 0.75000000000000 0.25000000000000 0.50000000000000 174.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 6.900996930000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.900996930000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.374988040000000 Atomic positions (fractional): 1 O 0.00000000000000 0.18403543853000 0.15969330534629 15.999 > 1 2 O 0.00000000000000 0.18403543853000 0.65969330534629 15.999 > 1 3 O 0.81596456147000 0.50000000000000 0.28469330534629 15.999 > 3 4 O 0.81596456147000 0.50000000000000 0.78469330534629 15.999 > 3 5 O 0.18403543853000 0.50000000000000 0.28469330534629 15.999 > 5 6 O 0.18403543853000 0.50000000000000 0.78469330534629 15.999 > 5 7 O 0.50000000000000 0.31596456147000 0.40969330534629 15.999 > 7 8 O 0.50000000000000 0.31596456147000 0.90969330534629 15.999 > 7 9 O 0.18403543853000 0.00000000000000 0.34030669465371 15.999 > 9 10 O 0.18403543853000 0.00000000000000 0.84030669465371 15.999 > 9 11 O 0.00000000000000 0.31596456147000 0.46530669465371 15.999 > 11 12 O 0.00000000000000 0.31596456147000 0.96530669465371 15.999 > 11 13 O 0.00000000000000 0.68403543853000 0.46530669465371 15.999 > 13 14 O 0.00000000000000 0.68403543853000 0.96530669465371 15.999 > 13 15 O 0.31596456147000 0.50000000000000 0.09030669465371 15.999 > 15 16 O 0.31596456147000 0.50000000000000 0.59030669465371 15.999 > 15 17 O 0.50000000000000 0.68403543853000 0.40969330534629 15.999 > 1 18 O 0.50000000000000 0.68403543853000 0.90969330534629 15.999 > 1 19 O 0.31596456147000 0.00000000000000 0.03469330534629 15.999 > 3 20 O 0.31596456147000 0.00000000000000 0.53469330534629 15.999 > 3 21 O 0.68403543853000 0.00000000000000 0.03469330534629 15.999 > 5 22 O 0.68403543853000 0.00000000000000 0.53469330534629 15.999 > 5 23 O 0.00000000000000 0.81596456147000 0.15969330534629 15.999 > 7 24 O 0.00000000000000 0.81596456147000 0.65969330534629 15.999 > 7 25 O 0.68403543853000 0.50000000000000 0.09030669465371 15.999 > 9 26 O 0.68403543853000 0.50000000000000 0.59030669465371 15.999 > 9 27 O 0.50000000000000 0.81596456147000 0.21530669465371 15.999 > 11 28 O 0.50000000000000 0.81596456147000 0.71530669465371 15.999 > 11 29 O 0.50000000000000 0.18403543853000 0.21530669465371 15.999 > 13 30 O 0.50000000000000 0.18403543853000 0.71530669465371 15.999 > 13 31 O 0.81596456147000 0.00000000000000 0.34030669465371 15.999 > 15 32 O 0.81596456147000 0.00000000000000 0.84030669465371 15.999 > 15 33 As 0.00000000000000 0.50000000000000 0.37500000000000 74.922 > 33 34 As 0.00000000000000 0.50000000000000 0.87500000000000 74.922 > 33 35 As 0.00000000000000 0.00000000000000 0.25000000000000 74.922 > 35 36 As 0.00000000000000 0.00000000000000 0.75000000000000 74.922 > 35 37 As 0.50000000000000 0.00000000000000 0.12500000000000 74.922 > 33 38 As 0.50000000000000 0.00000000000000 0.62500000000000 74.922 > 33 39 As 0.50000000000000 0.50000000000000 0.00000000000000 74.922 > 35 40 As 0.50000000000000 0.50000000000000 0.50000000000000 74.922 > 35 41 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 > 41 42 Lu 0.00000000000000 0.00000000000000 0.50000000000000 174.967 > 41 43 Lu 0.50000000000000 0.00000000000000 0.37500000000000 174.967 > 43 44 Lu 0.50000000000000 0.00000000000000 0.87500000000000 174.967 > 43 45 Lu 0.50000000000000 0.50000000000000 0.25000000000000 174.967 > 41 46 Lu 0.50000000000000 0.50000000000000 0.75000000000000 174.967 > 41 47 Lu 0.00000000000000 0.50000000000000 0.12500000000000 174.967 > 43 48 Lu 0.00000000000000 0.50000000000000 0.62500000000000 174.967 > 43 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.4470872 0.0000000 0.0000000 0.0000000 3.4470872 0.0000000 0.0000000 0.0000000 3.9634765 -------------------------- Born effective charges -------------------------- 1 O -1.0635015 0.0000000 0.0000000 0.0000000 -2.5628921 0.4876589 0.0000000 0.3974339 -2.0636338 2 O -2.5628921 0.0000000 -0.4876589 0.0000000 -1.0635015 0.0000000 -0.3974339 0.0000000 -2.0636338 3 O -2.5628921 0.0000000 0.4876589 0.0000000 -1.0635015 0.0000000 0.3974339 0.0000000 -2.0636338 4 O -1.0635015 0.0000000 0.0000000 0.0000000 -2.5628921 -0.4876589 0.0000000 -0.3974339 -2.0636338 5 O -2.5628921 0.0000000 -0.4876589 0.0000000 -1.0635015 0.0000000 -0.3974339 0.0000000 -2.0636338 6 O -1.0635015 0.0000000 0.0000000 0.0000000 -2.5628921 0.4876589 0.0000000 0.3974339 -2.0636338 7 O -1.0635015 0.0000000 0.0000000 0.0000000 -2.5628921 -0.4876589 0.0000000 -0.3974339 -2.0636338 8 O -2.5628921 0.0000000 0.4876589 0.0000000 -1.0635015 0.0000000 0.3974339 0.0000000 -2.0636338 9 As 3.3141717 0.0000000 0.0000000 0.0000000 3.3141717 0.0000000 0.0000000 0.0000000 4.1332753 10 As 3.3141717 0.0000000 0.0000000 0.0000000 3.3141717 0.0000000 0.0000000 0.0000000 4.1332753 11 Lu 3.9386155 0.0000000 0.0000000 0.0000000 3.9386155 0.0000000 0.0000000 0.0000000 4.1212601 12 Lu 3.9386155 0.0000000 0.0000000 0.0000000 3.9386155 0.0000000 0.0000000 0.0000000 4.1212601 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000009 (yzy) 0.00000009 (yzy) 0.00000009 (yyz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 7 112 ] Grid generation matrix: [ 0 7 7 ] [ 7 0 7 ] [ 8 8 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.79, Number of G-points: 297, Lambda: 0.16 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 8.27e-07 8.27e-07 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 2.714 ( -0.000 0.000 -0.000) 0.000 3.369 ( 0.000 0.000 0.000) 0.000 3.369 ( 0.000 0.000 0.000) 0.000 3.780 ( 0.000 0.000 -0.000) 0.000 4.644 ( 0.000 0.000 0.000) 0.000 4.644 ( -0.000 0.000 0.000) 0.000 5.448 ( 0.000 0.000 -0.000) 0.000 5.448 ( -0.000 0.000 -0.000) 0.000 6.067 ( 0.000 0.000 0.000) 0.000 6.351 ( -0.000 0.000 0.000) 0.000 6.663 ( 0.000 0.000 0.000) 0.000 7.336 ( 0.000 0.000 -0.000) 0.000 7.336 ( -0.000 0.000 0.000) 0.000 7.491 ( -0.000 0.000 -0.000) 0.000 8.990 ( -0.000 0.000 -0.000) 0.000 8.990 ( -0.000 0.000 0.000) 0.000 9.643 ( 0.000 -0.000 0.000) 0.000 9.643 ( 0.000 0.000 0.000) 0.000 9.977 ( 0.000 0.000 0.000) 0.000 11.767 ( 0.000 0.000 -0.000) 0.000 12.591 ( 0.000 0.000 -0.000) 0.000 12.591 ( -0.000 0.000 -0.000) 0.000 13.124 ( 0.000 0.000 -0.000) 0.000 14.503 ( 0.000 0.000 0.000) 0.000 14.890 ( 0.000 0.000 0.000) 0.000 22.628 ( 0.000 0.000 -0.000) 0.000 22.628 ( 0.000 0.000 0.000) 0.000 23.756 ( 0.000 0.000 0.000) 0.000 23.756 ( 0.000 0.000 0.000) 0.000 24.635 ( 0.000 0.000 0.000) 0.000 25.489 ( 0.000 -0.000 -0.000) 0.000 25.502 ( 0.000 -0.000 0.000) 0.000 25.985 ( -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 8.27e-07 8.27e-07 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( 22.968 22.968 0.000) 32.482 1.164 ( 27.667 27.667 0.000) 39.127 1.334 ( 31.466 31.466 0.000) 44.500 3.002 ( 12.697 12.697 0.000) 17.956 3.511 ( 6.550 6.550 0.000) 9.263 3.530 ( 7.389 7.389 0.000) 10.449 3.718 ( -2.991 -2.991 -0.000) 4.231 4.704 ( 2.486 2.486 0.000) 3.516 4.731 ( 3.767 3.767 0.000) 5.327 5.379 ( -3.334 -3.334 -0.000) 4.715 6.044 ( -1.311 -1.311 -0.000) 1.854 6.252 ( -5.736 -5.736 -0.000) 8.112 6.603 ( 5.008 5.008 0.000) 7.082 6.684 ( 1.100 1.100 0.000) 1.556 7.273 ( -2.740 -2.740 -0.000) 3.875 7.325 ( -0.249 -0.249 -0.000) 0.353 7.424 ( -3.015 -3.015 -0.000) 4.264 8.903 ( -4.682 -4.682 -0.000) 6.621 9.010 ( -5.402 -5.402 -0.000) 7.639 9.685 ( 2.600 2.600 0.000) 3.677 9.837 ( -6.593 -6.593 -0.000) 9.324 11.402 ( 2.889 2.889 0.000) 4.086 11.996 ( 10.106 10.106 0.000) 14.293 12.157 ( -15.044 -15.044 -0.000) 21.275 12.540 ( -2.466 -2.466 -0.000) 3.487 13.472 ( 10.979 10.979 0.000) 15.526 14.421 ( -4.002 -4.002 -0.000) 5.660 14.845 ( -2.158 -2.158 -0.000) 3.052 22.623 ( -0.175 -0.175 -0.000) 0.248 23.535 ( -8.555 -8.555 -0.000) 12.099 23.863 ( 5.120 5.120 0.000) 7.241 24.834 ( 7.550 7.550 0.000) 10.677 25.499 ( 0.429 0.429 0.000) 0.607 25.502 ( 0.086 0.086 0.000) 0.121 25.818 ( -5.794 -5.794 -0.000) 8.194 25.990 ( -1.308 -1.308 -0.000) 1.850 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.867 ( 19.095 19.095 0.000) 27.005 2.257 ( 24.351 24.351 0.000) 34.438 2.571 ( 27.787 27.787 0.000) 39.296 3.536 ( -5.554 -5.554 -0.000) 7.855 3.618 ( 15.284 15.284 0.000) 21.614 3.848 ( 8.112 8.112 0.000) 11.472 3.920 ( 10.262 10.262 0.000) 14.513 4.793 ( 1.179 1.179 0.000) 1.667 4.915 ( 5.138 5.138 0.000) 7.266 5.165 ( -7.114 -7.114 -0.000) 10.060 5.893 ( -11.117 -11.117 -0.000) 15.722 5.932 ( -4.472 -4.472 -0.000) 6.324 6.766 ( 2.962 2.962 0.000) 4.188 6.886 ( 7.546 7.546 0.000) 10.672 7.156 ( -2.192 -2.192 -0.000) 3.099 7.265 ( -4.327 -4.327 -0.000) 6.119 7.360 ( 2.656 2.656 0.000) 3.756 8.580 ( -10.662 -10.662 -0.000) 15.079 8.762 ( -5.383 -5.383 -0.000) 7.613 9.461 ( -11.036 -11.036 -0.000) 15.607 9.894 ( 7.579 7.579 0.000) 10.718 11.501 ( -16.078 -16.078 -0.000) 22.737 11.591 ( 5.984 5.984 0.000) 8.463 12.390 ( -4.706 -4.706 -0.000) 6.656 12.523 ( 14.571 14.571 0.000) 20.607 13.897 ( 9.290 9.290 0.000) 13.138 14.165 ( -8.420 -8.420 -0.000) 11.908 14.715 ( -4.092 -4.092 -0.000) 5.787 22.628 ( 0.632 0.632 0.000) 0.894 23.168 ( -8.426 -8.426 -0.000) 11.916 24.165 ( 9.205 9.205 0.000) 13.018 25.144 ( 6.808 6.808 0.000) 9.628 25.505 ( -9.205 -9.205 -0.000) 13.019 25.513 ( 0.060 0.060 0.000) 0.085 25.522 ( 1.029 1.029 0.000) 1.455 25.888 ( -3.361 -3.361 -0.000) 4.754 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.554 ( 13.906 13.906 0.000) 19.666 2.934 ( 0.482 0.482 0.000) 0.682 3.452 ( 8.572 8.572 0.000) 12.123 3.585 ( 20.388 20.388 0.000) 28.833 3.889 ( -5.821 -5.821 -0.000) 8.232 4.141 ( -4.055 -4.055 -0.000) 5.735 4.262 ( 13.646 13.646 0.000) 19.299 4.786 ( -11.147 -11.147 -0.000) 15.765 4.900 ( 7.400 7.400 0.000) 10.465 5.228 ( 10.214 10.214 0.000) 14.444 5.375 ( -13.218 -13.218 -0.000) 18.694 5.653 ( -9.013 -9.013 -0.000) 12.747 6.918 ( 4.033 4.033 0.000) 5.704 7.087 ( -4.181 -4.181 -0.000) 5.912 7.121 ( 2.717 2.717 0.000) 3.843 7.131 ( 0.749 0.749 0.000) 1.060 7.598 ( 9.102 9.102 0.000) 12.872 8.074 ( -12.886 -12.886 -0.000) 18.223 8.682 ( 2.753 2.753 0.000) 3.893 8.988 ( -10.757 -10.757 -0.000) 15.212 10.301 ( 11.838 11.838 0.000) 16.741 10.856 ( -14.770 -14.770 -0.000) 20.888 11.870 ( 7.138 7.138 0.000) 10.094 12.156 ( -6.470 -6.470 -0.000) 9.150 13.148 ( 15.032 15.032 0.000) 21.259 13.727 ( -12.569 -12.569 -0.000) 17.775 14.240 ( 7.354 7.354 0.000) 10.400 14.510 ( -5.736 -5.736 -0.000) 8.112 22.694 ( 2.786 2.786 0.000) 3.940 22.870 ( -5.785 -5.785 -0.000) 8.181 24.599 ( 11.366 11.366 0.000) 16.073 25.075 ( -11.268 -11.268 -0.000) 15.936 25.372 ( 4.119 4.119 0.000) 5.825 25.487 ( -1.528 -1.528 -0.000) 2.161 25.597 ( 2.650 2.650 0.000) 3.748 25.734 ( -3.775 -3.775 -0.000) 5.338 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( -0.000 9.116 25.870) 27.429 1.110 ( -0.000 30.655 22.890) 38.258 1.754 ( -0.000 30.988 51.450) 60.062 2.925 ( -0.000 12.445 5.901) 13.773 3.386 ( -0.000 3.830 -2.060) 4.349 3.465 ( -0.000 10.938 -1.857) 11.094 3.862 ( -0.000 -3.033 9.497) 9.970 4.500 ( 0.000 3.109 -14.767) 15.090 4.544 ( -0.000 5.372 -11.636) 12.816 5.564 ( -0.000 -0.207 9.111) 9.114 5.713 ( -0.000 7.547 -10.795) 13.172 6.082 ( 0.000 -1.242 2.505) 2.796 6.442 ( -0.000 5.464 3.065) 6.265 7.226 ( 0.000 -10.715 1.472) 10.816 7.340 ( 0.000 -2.023 -10.614) 10.805 7.359 ( -0.000 1.146 1.641) 2.002 7.870 ( 0.000 -28.727 32.766) 43.576 8.976 ( 0.000 -2.155 0.712) 2.270 9.035 ( 0.000 -7.793 -0.389) 7.802 9.730 ( -0.000 -1.183 6.472) 6.579 9.874 ( 0.000 -4.803 -2.147) 5.261 10.486 ( -0.000 37.399 -32.688) 49.671 11.846 ( -0.000 8.521 -1.430) 8.640 12.440 ( 0.000 -11.022 -3.012) 11.427 12.545 ( 0.000 1.006 -5.509) 5.600 14.146 ( 0.000 -3.399 -20.377) 20.659 14.428 ( 0.000 -39.775 48.405) 62.650 15.173 ( -0.000 -2.593 19.411) 19.583 22.642 ( -0.000 -0.384 1.653) 1.697 23.473 ( -0.000 32.361 -34.390) 47.222 23.735 ( -0.000 9.297 -11.525) 14.807 23.750 ( -0.000 0.696 -1.176) 1.366 25.281 ( 0.000 0.071 -11.055) 11.055 25.645 ( -0.000 -1.606 6.135) 6.342 25.890 ( 0.000 0.185 -7.816) 7.818 26.745 ( 0.000 -21.513 28.635) 35.815 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.433 ( 32.998 12.631 9.545) 36.600 1.842 ( 16.548 21.990 21.245) 34.767 2.617 ( 5.215 39.984 26.842) 48.439 3.348 ( 10.191 14.691 0.644) 17.892 3.625 ( 9.292 8.872 -0.141) 12.848 3.728 ( -4.382 -4.403 7.144) 9.467 3.790 ( 3.035 15.332 -0.846) 15.652 4.640 ( 2.650 3.465 -8.164) 9.256 4.667 ( 4.137 4.223 -13.475) 14.715 5.413 ( -9.717 -3.341 4.726) 11.310 5.800 ( 0.979 -4.775 -11.938) 12.895 6.025 ( -1.945 -2.778 2.210) 4.048 6.645 ( 3.856 8.853 0.732) 9.684 7.038 ( 2.970 -6.332 8.185) 10.766 7.258 ( -2.578 -2.231 -6.771) 7.581 7.302 ( -6.098 0.414 4.999) 7.896 7.527 ( -0.325 -4.973 19.140) 19.778 8.742 ( -4.685 -11.954 0.895) 12.870 8.880 ( -3.782 -6.393 0.420) 7.440 9.574 ( -4.873 -11.042 -5.024) 13.074 9.845 ( 4.018 1.802 8.440) 9.520 11.046 ( 1.529 12.173 -25.392) 28.201 12.036 ( -2.987 -16.012 9.631) 18.922 12.200 ( 8.702 11.170 -5.806) 15.304 12.489 ( -7.254 1.369 -4.365) 8.577 13.972 ( 0.449 -6.617 -0.247) 6.637 14.090 ( -2.523 1.469 8.252) 8.753 15.056 ( -3.487 -4.994 18.507) 19.484 22.631 ( 0.076 -0.351 1.274) 1.324 23.346 ( -8.747 -8.628 -0.287) 12.290 23.927 ( 11.404 2.280 -1.822) 11.772 24.380 ( 8.142 18.257 -37.349) 42.362 25.292 ( 1.422 -0.308 -9.688) 9.797 25.607 ( 3.002 -4.747 7.004) 8.977 25.856 ( -1.407 -2.616 -4.541) 5.426 26.315 ( -12.505 -4.691 26.477) 29.655 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.319 ( 20.434 16.055 5.453) 26.553 2.665 ( 29.667 9.876 14.440) 34.441 3.382 ( -0.687 4.769 12.389) 13.293 3.564 ( -0.556 19.158 5.123) 19.839 3.851 ( 12.464 5.261 1.040) 13.569 4.014 ( 3.646 2.881 1.056) 4.765 4.125 ( 6.240 12.250 -0.989) 13.783 4.718 ( 3.709 1.315 -3.293) 5.131 4.886 ( 4.055 4.865 -13.464) 14.879 5.055 ( -12.313 -6.573 -4.216) 14.580 5.590 ( -6.033 -7.195 -0.288) 9.394 5.864 ( -6.758 -4.286 3.505) 8.736 6.898 ( 3.886 6.458 1.982) 7.793 7.072 ( 4.331 -1.331 3.289) 5.599 7.160 ( -2.271 -2.055 -0.921) 3.199 7.236 ( -3.958 5.237 7.197) 9.741 7.553 ( 3.188 4.542 8.650) 10.277 8.338 ( -10.376 -12.024 0.974) 15.912 8.668 ( -1.786 -4.324 -0.241) 4.685 9.166 ( -8.546 -13.055 -2.786) 15.850 10.082 ( 11.556 4.907 4.759) 13.427 10.992 ( -6.622 -11.680 -8.247) 15.757 11.827 ( 1.418 2.031 2.088) 3.239 12.310 ( -10.331 0.590 -2.741) 10.705 12.739 ( 13.390 13.985 -8.194) 21.024 13.732 ( -6.533 -10.156 -15.140) 19.366 14.258 ( 5.440 7.731 14.115) 16.988 14.833 ( -5.943 -6.696 16.278) 18.577 22.651 ( 1.700 1.017 0.587) 2.066 23.003 ( -7.209 -7.430 0.014) 10.352 24.255 ( 15.217 1.311 -4.368) 15.886 24.726 ( 3.277 4.381 -23.696) 24.319 25.325 ( 2.674 -0.861 -7.340) 7.859 25.572 ( 3.564 -5.104 6.513) 9.010 25.735 ( -3.222 -3.405 -1.819) 5.028 26.040 ( -15.246 6.164 17.666) 24.136 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.892 ( 0.596 -0.596 7.868) 7.913 2.945 ( -1.133 1.133 9.314) 9.451 3.545 ( 12.443 -12.443 3.873) 18.018 3.603 ( 8.378 -8.378 3.177) 12.266 4.043 ( -1.070 1.070 2.029) 2.531 4.115 ( -3.396 3.396 10.075) 11.161 4.524 ( -2.538 2.538 -3.957) 5.343 4.563 ( -3.667 3.667 -1.185) 5.320 4.937 ( -1.561 1.565 -15.407) 15.565 4.937 ( -1.859 1.855 -11.948) 12.233 5.479 ( 2.325 -2.325 4.140) 5.287 5.653 ( -5.714 5.714 8.960) 12.066 7.022 ( 1.604 -1.604 2.132) 3.113 7.064 ( 0.196 -0.196 3.030) 3.043 7.135 ( 0.778 -0.778 1.544) 1.896 7.288 ( -5.815 5.815 8.041) 11.501 7.804 ( 0.948 -0.948 -0.499) 1.431 7.911 ( -4.103 4.103 4.351) 7.253 8.721 ( 3.948 -3.948 -2.635) 6.174 8.801 ( 0.107 -0.107 1.003) 1.014 10.444 ( 6.718 -6.718 -1.881) 9.685 10.580 ( 1.931 -1.931 3.647) 4.556 11.955 ( -0.643 0.643 -6.590) 6.652 12.144 ( -7.793 7.793 1.467) 11.118 13.231 ( 3.964 -3.964 -13.674) 14.778 13.358 ( -2.121 2.121 -9.680) 10.133 14.548 ( -0.008 0.008 12.616) 12.616 14.552 ( -0.293 0.294 14.888) 14.894 22.759 ( 0.490 -0.490 -0.253) 0.738 22.767 ( 0.175 -0.175 0.433) 0.499 24.485 ( 9.558 -9.558 -13.336) 18.988 24.758 ( 1.362 -1.362 -6.785) 7.053 25.349 ( 2.762 -2.762 -4.574) 6.015 25.555 ( -1.921 1.921 -1.103) 2.932 25.650 ( 2.191 -2.191 0.872) 3.219 25.946 ( -12.064 12.064 14.035) 22.093 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.408 ( -0.000 8.289 23.047) 24.493 2.168 ( -0.000 25.952 22.863) 34.586 3.200 ( -0.000 4.811 -5.018) 6.952 3.257 ( -0.000 24.234 35.127) 42.675 3.564 ( -0.000 14.495 5.185) 15.394 3.742 ( -0.000 16.401 1.170) 16.443 3.942 ( 0.000 -3.989 7.322) 8.338 4.286 ( 0.000 4.520 -12.174) 12.986 4.562 ( -0.000 7.008 1.501) 7.167 5.506 ( 0.000 -11.075 -7.116) 13.164 5.717 ( -0.000 0.519 4.624) 4.653 6.104 ( 0.000 -2.763 3.659) 4.585 6.663 ( -0.000 7.774 3.464) 8.511 6.962 ( 0.000 -2.287 -12.608) 12.814 7.155 ( 0.000 -3.487 0.463) 3.518 7.490 ( -0.000 5.414 5.814) 7.944 7.855 ( 0.000 -11.805 6.347) 13.403 8.808 ( 0.000 -12.758 -0.095) 12.758 8.915 ( 0.000 -5.077 -0.019) 5.077 9.502 ( 0.000 -11.392 -7.193) 13.473 10.038 ( -0.000 1.345 13.373) 13.440 10.657 ( -0.000 19.390 -9.105) 21.421 11.967 ( 0.000 0.233 -8.510) 8.513 12.120 ( 0.000 -4.206 0.634) 4.254 12.421 ( 0.000 1.516 -8.938) 9.065 13.676 ( 0.000 -5.083 -16.336) 17.108 14.623 ( 0.000 -11.345 22.336) 25.052 15.446 ( -0.000 -4.523 14.510) 15.198 22.672 ( -0.000 -0.671 2.179) 2.280 23.439 ( 0.000 1.288 -3.529) 3.757 23.680 ( -0.000 14.950 -18.511) 23.794 23.740 ( -0.000 1.150 -1.605) 1.975 25.075 ( 0.000 0.576 -9.531) 9.549 25.646 ( 0.000 -3.184 -0.801) 3.283 25.764 ( 0.000 0.062 -3.842) 3.842 26.887 ( 0.000 -9.122 16.130) 18.531 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.925 ( 27.252 9.280 15.256) 32.581 2.697 ( 7.683 17.100 21.070) 28.203 3.374 ( 9.011 2.618 -8.630) 12.749 3.686 ( -2.615 0.477 2.347) 3.546 3.921 ( 2.393 18.366 15.206) 23.963 3.957 ( 4.334 16.658 3.411) 17.547 4.070 ( 1.228 6.171 10.150) 11.942 4.472 ( 4.460 7.175 -14.123) 16.457 4.666 ( 2.555 1.565 5.207) 6.007 5.152 ( -7.353 -12.986 -9.149) 17.504 5.694 ( -2.989 -1.501 2.220) 4.015 6.037 ( -2.390 -1.197 3.839) 4.678 6.835 ( 1.437 7.276 -0.357) 7.425 6.960 ( 3.315 -2.087 -7.859) 8.781 7.164 ( 1.771 1.051 1.898) 2.801 7.521 ( -6.465 4.933 7.992) 11.402 7.716 ( 1.836 -1.376 8.308) 8.619 8.508 ( -3.517 -10.829 1.653) 11.505 8.722 ( -4.136 -9.196 -1.820) 10.247 9.219 ( -3.786 -11.133 -4.158) 12.473 10.094 ( 3.303 1.586 11.596) 12.161 10.914 ( -2.409 3.233 -6.342) 7.515 11.760 ( 2.398 -9.264 -5.455) 11.016 12.361 ( 3.987 8.542 -3.482) 10.049 12.405 ( -2.095 4.490 -8.174) 9.559 13.519 ( -2.896 -6.978 -14.173) 16.061 14.539 ( 1.004 2.403 17.753) 17.943 15.283 ( -4.850 -5.985 15.260) 17.094 22.656 ( 0.142 -0.283 1.797) 1.824 23.183 ( -8.203 -8.824 2.166) 12.241 23.865 ( 8.319 2.008 -8.301) 11.923 24.159 ( 9.605 11.262 -17.572) 22.975 25.107 ( 2.414 0.207 -8.149) 8.501 25.593 ( 1.810 -3.844 1.475) 4.498 25.721 ( -1.223 -2.759 -2.653) 4.019 26.673 ( -10.881 0.449 14.325) 17.994 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.720 ( 26.333 9.627 8.389) 29.265 3.166 ( 11.615 2.743 16.397) 20.280 3.358 ( -2.003 -6.348 0.621) 6.685 3.681 ( 4.498 -11.556 -1.079) 12.447 3.913 ( 4.593 -9.646 -1.400) 10.775 4.344 ( 3.684 9.823 -0.561) 10.506 4.409 ( 2.342 13.309 14.165) 19.577 4.649 ( 0.063 3.211 -13.781) 14.151 4.731 ( -7.074 -3.276 -1.871) 8.017 4.847 ( -3.667 6.856 -1.738) 7.967 5.546 ( -2.744 -4.306 2.849) 5.847 5.966 ( -6.640 4.030 6.158) 9.913 6.967 ( 2.995 -2.934 -3.199) 5.274 6.996 ( 4.494 0.104 -2.630) 5.208 7.199 ( -0.296 0.620 1.885) 2.006 7.618 ( -3.444 13.929 9.037) 16.957 7.732 ( 0.332 -0.804 2.559) 2.703 8.194 ( -11.984 -4.484 1.330) 12.864 8.555 ( 5.387 -3.853 -0.186) 6.626 8.916 ( -5.554 -7.060 1.396) 9.091 10.257 ( 8.661 0.976 5.763) 10.449 10.714 ( -3.078 -10.505 3.403) 11.463 11.778 ( 1.146 2.812 -8.805) 9.314 12.299 ( -7.325 3.606 -4.380) 9.265 12.759 ( 10.866 4.704 -10.339) 15.720 13.285 ( -6.376 -4.810 -10.548) 13.231 14.708 ( 4.714 6.314 13.464) 15.601 15.024 ( -7.635 -5.309 16.028) 18.530 22.694 ( 2.625 1.680 0.815) 3.221 22.874 ( -5.551 -6.050 1.725) 8.390 24.038 ( 8.342 -3.435 -11.055) 14.269 24.473 ( 6.977 1.350 -12.055) 13.994 25.175 ( 6.379 -3.263 -3.306) 7.891 25.553 ( 0.605 -2.549 0.258) 2.632 25.633 ( -1.520 -1.434 -1.589) 2.625 26.502 ( -14.820 9.920 10.946) 20.925 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.554 ( -13.955 13.955 23.121) 30.399 1.700 ( -19.564 19.564 20.250) 34.287 2.957 ( -8.112 8.112 43.206) 44.703 3.187 ( -8.968 8.968 11.034) 16.811 3.418 ( -6.869 6.869 -5.979) 11.408 3.519 ( -10.721 10.721 4.874) 15.926 3.973 ( 5.191 -5.191 4.371) 8.544 4.291 ( -3.195 3.195 -10.929) 11.827 4.439 ( -6.198 6.198 1.473) 8.889 5.588 ( 5.812 -5.812 2.187) 8.505 5.729 ( -0.279 0.279 -0.215) 0.450 6.138 ( 1.492 -1.492 4.172) 4.676 6.565 ( -3.592 3.592 4.415) 6.730 7.002 ( -0.205 0.205 -17.710) 17.712 7.288 ( 2.563 -2.563 3.469) 5.017 7.348 ( 1.364 -1.364 2.796) 3.397 8.021 ( 8.527 -8.527 2.693) 12.356 8.921 ( 4.777 -4.777 0.290) 6.762 8.999 ( 3.756 -3.756 -1.854) 5.626 9.633 ( 6.546 -6.546 -7.848) 12.136 10.025 ( -1.508 1.508 12.888) 13.063 10.378 ( -13.255 13.255 -3.781) 19.123 11.891 ( -7.501 7.501 -2.899) 10.996 12.305 ( 4.365 -4.365 -7.045) 9.367 12.343 ( 1.835 -1.835 -8.235) 8.634 13.727 ( 2.505 -2.505 -17.112) 17.475 14.819 ( 14.174 -14.174 20.540) 28.700 15.481 ( 3.184 -3.184 13.880) 14.592 22.673 ( 0.549 -0.549 1.849) 2.006 23.263 ( -19.032 19.032 -16.020) 31.322 23.541 ( 6.810 -6.810 -2.418) 9.929 23.833 ( -5.359 5.359 -0.874) 7.629 25.073 ( -0.959 0.959 -9.811) 9.904 25.713 ( -0.674 0.674 -8.784) 8.836 25.729 ( 0.170 -0.170 1.718) 1.735 26.994 ( 11.127 -11.127 15.579) 22.144 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.981 ( -0.000 6.292 17.569) 18.662 3.024 ( 0.000 -1.062 -12.511) 12.556 3.053 ( -0.000 17.507 18.190) 25.246 3.730 ( 0.000 -5.153 -0.336) 5.164 3.953 ( -0.000 9.610 3.531) 10.238 3.968 ( -0.000 13.030 -1.075) 13.074 4.220 ( -0.000 5.263 -5.528) 7.633 4.548 ( -0.000 10.497 24.834) 26.961 4.776 ( -0.000 3.626 5.578) 6.653 5.035 ( 0.000 -15.137 -7.069) 16.706 5.768 ( -0.000 -0.155 0.611) 0.630 6.122 ( 0.000 -1.249 2.492) 2.787 6.717 ( 0.000 0.960 -9.166) 9.216 6.837 ( -0.000 4.018 0.963) 4.132 7.173 ( -0.000 0.870 1.098) 1.401 7.672 ( 0.000 -5.381 -4.041) 6.729 7.821 ( -0.000 10.366 8.689) 13.526 8.570 ( 0.000 -8.890 1.203) 8.971 8.709 ( 0.000 -10.757 -4.657) 11.722 9.181 ( 0.000 -6.118 -3.110) 6.863 10.321 ( -0.000 0.708 10.859) 10.882 10.871 ( -0.000 8.788 -0.802) 8.824 11.584 ( 0.000 -9.981 -6.705) 12.024 12.268 ( -0.000 7.130 0.063) 7.131 12.269 ( 0.000 0.984 -7.837) 7.898 13.310 ( 0.000 -4.442 -8.997) 10.034 14.825 ( -0.000 -1.730 10.213) 10.358 15.581 ( 0.000 -3.590 7.940) 8.714 22.697 ( -0.000 -0.564 1.547) 1.646 23.384 ( 0.000 -9.401 6.631) 11.504 23.617 ( -0.000 13.940 -17.141) 22.094 23.733 ( -0.000 0.973 -1.312) 1.634 24.934 ( 0.000 0.473 -5.371) 5.392 25.574 ( 0.000 -0.693 -1.120) 1.317 25.693 ( 0.000 -2.035 -1.359) 2.447 27.006 ( -0.000 -2.244 7.245) 7.585 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.383 ( 23.767 5.965 12.788) 27.640 3.072 ( 7.210 -0.769 -11.316) 13.440 3.394 ( 6.054 5.784 11.224) 14.003 3.544 ( -1.406 -10.570 -0.750) 10.689 3.930 ( 0.367 -18.127 2.141) 18.257 4.169 ( 1.320 8.702 -6.547) 10.970 4.348 ( 2.079 4.375 -9.342) 10.524 4.732 ( 0.579 2.707 6.123) 6.719 4.870 ( -2.809 4.568 6.888) 8.729 4.887 ( 1.660 6.589 4.465) 8.131 5.679 ( -4.811 -2.991 1.534) 5.869 6.134 ( -1.977 4.061 1.850) 4.881 6.754 ( 4.632 -2.689 -6.662) 8.548 6.892 ( 0.136 0.993 -2.740) 2.918 7.202 ( 1.279 0.008 -0.055) 1.280 7.612 ( 1.197 -1.132 -2.468) 2.968 7.953 ( -3.602 5.160 4.350) 7.650 8.421 ( -8.321 -6.011 0.690) 10.288 8.525 ( 2.484 2.438 4.881) 5.995 9.049 ( -3.232 -3.652 2.169) 5.338 10.332 ( 0.364 0.520 8.610) 8.633 10.822 ( -1.464 -9.182 2.493) 9.626 11.585 ( 2.671 4.723 -5.513) 7.735 12.260 ( -2.179 0.735 -7.639) 7.978 12.428 ( 5.736 1.406 -5.237) 7.894 13.211 ( -2.792 -1.699 -5.530) 6.424 14.869 ( 1.555 3.800 8.000) 8.992 15.450 ( -5.677 -2.633 10.895) 12.565 22.688 ( 0.389 0.037 1.400) 1.453 23.077 ( -6.497 -8.824 5.820) 12.408 23.714 ( 1.652 1.943 -9.955) 10.276 24.054 ( 12.597 2.905 -8.074) 15.242 24.976 ( 4.352 -1.052 -4.171) 6.119 25.547 ( 0.278 -2.417 0.263) 2.447 25.646 ( -1.051 -0.836 -0.052) 1.344 26.933 ( -9.642 5.619 5.450) 12.420 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.060 ( 9.769 -9.769 10.584) 17.403 3.071 ( 10.595 -10.596 8.952) 17.455 3.206 ( 7.409 -7.409 -12.291) 16.151 3.468 ( 10.378 -10.378 -13.890) 20.207 3.712 ( 2.981 -2.981 16.484) 17.014 4.280 ( -4.142 4.142 -14.037) 15.210 4.466 ( 0.543 -0.543 -9.413) 9.444 4.671 ( -0.310 0.310 0.696) 0.822 4.913 ( 1.096 -1.096 14.440) 14.523 5.066 ( -9.820 9.820 1.131) 13.934 5.548 ( 0.043 -0.043 3.450) 3.450 6.167 ( -5.015 5.015 2.259) 7.443 6.778 ( 4.665 -4.665 -5.960) 8.891 6.894 ( 2.265 -2.265 -4.888) 5.845 7.224 ( -0.020 0.020 1.124) 1.125 7.609 ( 1.635 -1.635 -5.087) 5.588 8.004 ( 3.530 -3.530 -6.967) 8.571 8.199 ( -11.935 11.935 13.461) 21.589 8.647 ( -2.742 2.742 6.094) 7.224 8.939 ( -1.313 1.313 5.516) 5.820 10.356 ( 1.266 -1.266 5.349) 5.641 10.667 ( 4.856 -4.856 5.725) 8.941 11.688 ( -2.529 2.529 -4.427) 5.692 12.237 ( -1.967 1.967 -7.295) 7.807 12.512 ( 6.167 -6.167 -9.310) 12.756 13.157 ( -3.016 3.016 -2.681) 5.038 14.962 ( -0.433 0.433 5.635) 5.668 15.326 ( -3.994 3.994 13.412) 14.553 22.716 ( 0.450 -0.450 -0.423) 0.764 22.882 ( 0.724 -0.724 6.739) 6.816 23.757 ( 2.598 -2.598 -9.838) 10.502 24.226 ( 5.311 -5.311 -7.889) 10.892 25.027 ( 5.963 -5.963 -1.908) 8.647 25.510 ( 1.002 -1.002 -0.218) 1.434 25.628 ( -1.226 1.226 0.739) 1.885 26.883 ( -11.544 11.544 4.302) 16.883 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.134 ( -5.241 22.941 19.384) 30.488 2.639 ( -25.754 4.587 17.796) 31.639 3.152 ( -0.533 9.859 -8.343) 12.926 3.528 ( -16.898 -0.306 -5.689) 17.833 3.783 ( -9.190 4.624 10.608) 14.777 3.908 ( 3.919 -0.099 3.271) 5.105 4.161 ( -6.244 3.297 2.227) 7.404 4.367 ( -8.727 5.320 27.707) 29.533 4.691 ( -7.095 3.302 4.676) 9.116 5.328 ( 15.301 -5.542 -5.120) 17.061 5.711 ( -0.292 -3.645 -1.176) 3.841 6.169 ( 3.649 -1.349 3.806) 5.442 6.722 ( -3.026 3.761 -11.263) 12.254 6.731 ( -4.619 0.006 2.804) 5.403 7.248 ( 3.817 5.036 2.070) 6.649 7.516 ( -6.582 -7.290 3.815) 10.537 7.843 ( 3.168 1.603 -4.061) 5.395 8.742 ( 10.641 -5.498 -1.981) 12.140 8.852 ( 7.004 -3.594 -2.199) 8.174 9.292 ( 7.721 -4.206 -8.320) 12.105 10.301 ( -0.897 0.183 10.257) 10.298 10.633 ( -11.289 2.384 1.439) 11.628 11.835 ( 6.092 3.522 -9.013) 11.435 12.168 ( -4.318 2.402 -0.056) 4.941 12.214 ( -2.253 -1.623 -4.612) 5.383 13.376 ( 4.048 -2.364 -10.528) 11.524 14.910 ( 6.909 -2.644 10.722) 13.026 15.601 ( 3.861 -4.630 5.595) 8.225 22.695 ( 0.329 -0.902 1.153) 1.500 23.307 ( -9.794 0.406 -14.431) 17.446 23.434 ( 1.224 -1.618 4.280) 4.737 23.913 ( -2.903 10.658 0.122) 11.047 24.950 ( -1.945 3.218 -5.082) 6.321 25.583 ( -0.689 0.847 -4.712) 4.837 25.719 ( 0.873 -0.341 -1.549) 1.810 27.021 ( 9.324 -9.528 8.735) 15.938 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.236 ( 0.000 -0.684 -4.417) 4.469 2.842 ( -0.000 0.442 2.039) 2.086 3.330 ( 0.000 -11.307 -9.040) 14.476 3.676 ( -0.000 2.233 6.246) 6.633 3.951 ( 0.000 -13.503 0.630) 13.518 4.043 ( 0.000 0.298 -5.167) 5.176 4.190 ( 0.000 -1.189 -2.552) 2.816 4.774 ( 0.000 -2.602 2.573) 3.659 4.881 ( -0.000 2.910 -4.944) 5.737 4.988 ( -0.000 7.971 -0.576) 7.992 5.764 ( 0.000 -1.132 0.830) 1.403 6.157 ( -0.000 2.747 -0.871) 2.882 6.619 ( 0.000 -2.351 0.052) 2.351 6.862 ( 0.000 -1.007 -1.490) 1.799 7.176 ( 0.000 -0.219 0.254) 0.335 7.589 ( -0.000 0.865 2.145) 2.313 7.967 ( 0.000 -7.521 -5.204) 9.146 8.570 ( -0.000 5.839 1.684) 6.077 8.594 ( -0.000 7.158 6.024) 9.356 9.128 ( -0.000 0.798 2.339) 2.471 10.445 ( 0.000 -0.048 -0.322) 0.325 10.867 ( 0.000 -9.056 0.414) 9.066 11.497 ( -0.000 7.790 1.158) 7.876 12.184 ( 0.000 -0.455 -0.327) 0.561 12.294 ( 0.000 -3.146 -2.472) 4.001 13.199 ( -0.000 1.657 1.791) 2.440 14.934 ( -0.000 2.680 -0.571) 2.740 15.645 ( -0.000 0.460 1.780) 1.839 22.710 ( -0.000 -0.038 0.347) 0.349 23.329 ( 0.000 -13.294 11.060) 17.293 23.569 ( -0.000 9.302 -11.164) 14.531 23.726 ( 0.000 0.189 -0.646) 0.674 24.879 ( 0.000 -0.440 -0.069) 0.446 25.554 ( 0.000 -1.441 0.685) 1.595 25.668 ( -0.000 0.645 1.082) 1.260 27.086 ( -0.000 3.640 -0.738) 3.714 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.477 ( 22.986 -1.894 -12.463) 26.216 2.928 ( 4.895 -7.556 -3.464) 9.647 3.031 ( 7.839 -14.644 -6.250) 17.747 3.373 ( -2.568 -19.831 8.877) 21.878 3.916 ( -0.426 5.163 3.371) 6.181 4.030 ( 1.757 -3.194 -13.011) 13.512 4.229 ( 3.126 0.117 -6.659) 7.357 4.681 ( 3.605 -7.135 2.677) 8.430 4.876 ( 2.668 -4.275 -14.490) 15.342 5.249 ( -4.710 15.456 2.684) 16.379 5.672 ( -4.480 -1.303 2.517) 5.301 6.231 ( -1.410 4.598 -2.038) 5.224 6.601 ( 4.549 -4.352 0.255) 6.301 6.797 ( -1.673 -2.291 -3.800) 4.742 7.242 ( 4.248 2.288 2.609) 5.485 7.544 ( -4.423 -2.875 -0.356) 5.288 7.818 ( 3.657 -6.031 -3.122) 7.713 8.651 ( -8.223 10.177 7.577) 15.120 8.787 ( -1.023 8.169 4.350) 9.311 9.129 ( -3.040 2.536 7.500) 8.481 10.421 ( -1.301 -0.198 -0.795) 1.538 10.664 ( 2.195 -8.712 0.203) 8.987 11.698 ( 1.346 6.079 3.484) 7.135 12.151 ( -1.308 -0.786 -2.068) 2.570 12.243 ( 4.473 -5.739 -5.002) 8.830 13.228 ( -2.116 3.019 4.011) 5.448 15.022 ( -0.881 4.843 -0.737) 4.978 15.613 ( -4.549 2.311 4.475) 6.787 22.706 ( -0.230 0.166 0.099) 0.300 23.056 ( 0.540 -9.463 10.092) 13.845 23.568 ( -3.346 2.464 -8.057) 9.065 23.947 ( 10.479 -2.087 -3.407) 11.215 24.897 ( 3.444 -2.143 0.050) 4.057 25.513 ( 0.454 -2.168 2.033) 3.006 25.681 ( -0.701 1.132 1.927) 2.342 27.125 ( -8.349 8.889 -1.589) 12.299 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.509 ( -0.925 24.050 4.937) 24.569 2.928 ( 0.711 7.610 -2.272) 7.974 3.370 ( -11.157 3.898 8.080) 14.317 3.665 ( 0.440 -1.226 -5.991) 6.131 3.955 ( -13.811 0.704 0.031) 13.828 4.050 ( 0.270 0.223 4.311) 4.325 4.236 ( 0.879 3.925 2.011) 4.497 4.791 ( -1.077 0.877 -3.623) 3.880 4.901 ( 4.635 1.523 3.592) 6.059 4.971 ( 4.291 -0.945 2.651) 5.132 5.704 ( -1.261 -4.679 -0.951) 4.939 6.143 ( 2.864 -1.448 0.807) 3.309 6.679 ( -2.534 4.992 -0.037) 5.598 6.848 ( -1.718 -0.306 1.344) 2.203 7.210 ( 0.955 2.456 -0.789) 2.751 7.581 ( -1.161 -0.651 -0.355) 1.377 7.945 ( -4.316 -1.980 4.137) 6.297 8.481 ( 4.139 -8.600 -4.199) 10.427 8.606 ( 7.404 1.219 -2.987) 8.076 9.094 ( 0.818 -3.276 -2.304) 4.088 10.425 ( -0.104 -1.183 0.273) 1.219 10.847 ( -6.841 -2.056 -0.101) 7.144 11.552 ( 5.875 4.841 -1.864) 7.838 12.164 ( -0.389 -1.916 0.732) 2.087 12.351 ( -3.401 5.400 2.408) 6.820 13.172 ( 1.837 -2.607 -1.807) 3.666 14.943 ( 2.235 0.897 0.881) 2.564 15.580 ( 0.794 -5.926 -1.771) 6.236 22.703 ( 0.075 -0.465 -0.027) 0.472 23.218 ( -4.871 -10.195 -6.903) 13.240 23.533 ( 0.870 4.323 5.647) 7.165 23.958 ( 0.362 12.776 1.835) 12.912 24.936 ( -1.228 6.287 -0.143) 6.408 25.556 ( -1.443 0.156 -0.746) 1.632 25.661 ( 0.636 -0.624 -1.270) 1.551 26.977 ( 4.259 -10.301 1.037) 11.194 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.919 ( -10.808 10.808 16.051) 22.164 3.128 ( -16.287 16.287 10.981) 25.517 3.243 ( -9.442 9.442 -7.840) 15.485 3.352 ( -6.388 6.388 -9.202) 12.896 3.901 ( 0.892 -0.892 -2.208) 2.543 4.044 ( 0.351 -0.351 8.864) 8.878 4.314 ( -4.027 4.027 5.314) 7.790 4.760 ( -3.311 3.311 -6.279) 7.833 4.950 ( -3.643 3.643 11.967) 13.028 5.081 ( 11.005 -11.005 -0.539) 15.573 5.610 ( 0.665 -0.665 -2.581) 2.747 6.173 ( 4.219 -4.219 1.510) 6.155 6.704 ( -5.007 5.007 -0.061) 7.082 6.813 ( -3.519 3.519 2.668) 5.646 7.288 ( 0.580 -0.580 -4.724) 4.795 7.504 ( -1.081 1.081 5.298) 5.514 7.886 ( -2.932 2.932 4.035) 5.786 8.429 ( 12.389 -12.389 -9.032) 19.711 8.734 ( 4.036 -4.036 -2.505) 6.233 9.052 ( 3.753 -3.753 -5.742) 7.819 10.414 ( -0.572 0.572 0.459) 0.930 10.720 ( -3.154 3.154 0.217) 4.465 11.707 ( 0.872 -0.872 -5.648) 5.781 12.121 ( 1.308 -1.308 3.251) 3.740 12.371 ( -7.273 7.273 4.655) 11.291 13.165 ( 3.804 -3.804 -3.624) 6.487 14.998 ( 1.287 -1.287 2.371) 2.989 15.504 ( 5.244 -5.244 -3.985) 8.419 22.703 ( 0.054 -0.054 0.847) 0.850 23.043 ( 1.658 -1.658 -8.687) 8.998 23.589 ( -4.481 4.481 5.788) 8.582 24.104 ( -4.051 4.051 3.554) 6.742 25.018 ( -8.001 8.001 -0.565) 11.329 25.529 ( -1.174 1.174 -2.219) 2.771 25.663 ( 0.954 -0.954 -2.496) 2.837 26.899 ( 12.343 -12.343 2.640) 17.655 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.859 ( 0.000 -5.248 -20.906) 21.555 2.598 ( 0.000 -26.260 -19.610) 32.773 3.040 ( -0.000 0.832 9.857) 9.892 3.537 ( 0.000 -17.761 3.316) 18.068 3.732 ( 0.000 -11.775 -11.096) 16.180 3.894 ( -0.000 3.753 -5.469) 6.633 4.144 ( 0.000 -1.609 1.791) 2.408 4.298 ( 0.000 -11.856 -30.337) 32.572 4.658 ( 0.000 -7.849 -4.884) 9.244 5.382 ( -0.000 15.694 5.558) 16.649 5.758 ( 0.000 -0.730 0.064) 0.733 6.181 ( -0.000 3.602 -3.676) 5.147 6.677 ( -0.000 -2.504 12.203) 12.457 6.740 ( 0.000 -4.898 -4.185) 6.442 7.189 ( -0.000 3.382 -1.265) 3.611 7.619 ( 0.000 -8.664 -6.695) 10.950 7.804 ( -0.000 6.234 8.988) 10.938 8.795 ( -0.000 10.978 1.139) 11.037 8.892 ( -0.000 6.533 2.746) 7.087 9.336 ( -0.000 8.431 8.899) 12.259 10.305 ( 0.000 -0.835 -11.580) 11.610 10.607 ( 0.000 -13.943 -1.764) 14.054 11.790 ( -0.000 5.561 8.144) 9.861 12.133 ( 0.000 -3.415 -1.293) 3.651 12.243 ( -0.000 -1.422 7.529) 7.662 13.400 ( -0.000 3.892 10.695) 11.381 14.941 ( -0.000 9.288 -9.639) 13.386 15.653 ( -0.000 3.201 -5.637) 6.482 22.708 ( 0.000 0.416 -1.086) 1.163 23.244 ( 0.000 -18.300 11.749) 21.747 23.579 ( -0.000 6.398 -3.426) 7.257 23.718 ( 0.000 -0.519 0.357) 0.629 24.918 ( -0.000 -0.982 5.549) 5.635 25.573 ( -0.000 -0.867 4.311) 4.398 25.724 ( -0.000 0.936 1.514) 1.780 27.126 ( -0.000 8.619 -7.922) 11.706 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.018 ( 11.724 -11.724 -22.094) 27.623 2.110 ( 15.781 -15.781 -19.759) 29.808 3.135 ( 2.760 -2.760 4.764) 6.159 3.260 ( 6.498 -6.498 9.470) 13.196 3.588 ( 8.209 -8.209 -14.880) 18.873 4.007 ( 5.243 -5.243 -26.519) 27.536 4.017 ( -4.195 4.195 -2.106) 6.295 4.249 ( 4.266 -4.266 -15.231) 16.382 4.541 ( 6.194 -6.194 -3.979) 9.621 5.575 ( -7.773 7.773 2.842) 11.354 5.717 ( -1.208 1.208 1.491) 2.268 6.228 ( -1.693 1.693 -4.401) 5.010 6.659 ( 2.861 -2.861 13.922) 14.498 6.667 ( 1.444 -1.444 -5.518) 5.883 7.343 ( -1.365 1.365 -1.246) 2.297 7.411 ( -0.511 0.511 -3.367) 3.444 7.893 ( -0.835 0.835 11.858) 11.917 8.910 ( -5.189 5.189 1.740) 7.542 8.959 ( -3.261 3.261 1.954) 5.009 9.436 ( -5.517 5.517 11.342) 13.766 10.286 ( 0.335 -0.335 -11.352) 11.362 10.439 ( 6.775 -6.775 -6.501) 11.579 11.821 ( 4.477 -4.477 3.946) 7.460 12.170 ( -0.959 0.959 4.796) 4.984 12.187 ( -0.887 0.887 6.145) 6.271 13.440 ( -2.108 2.108 11.134) 11.526 15.077 ( -7.682 7.682 -6.443) 12.631 15.674 ( -3.053 3.053 -4.886) 6.520 22.704 ( -0.569 0.569 -0.970) 1.261 23.027 ( 12.367 -12.367 8.655) 19.514 23.549 ( -6.728 6.728 -2.606) 9.866 23.828 ( 5.401 -5.401 -0.629) 7.664 24.913 ( 1.373 -1.373 5.566) 5.895 25.559 ( 1.241 -1.241 6.025) 6.276 25.733 ( -0.493 0.493 1.001) 1.220 27.219 ( -8.284 8.284 -7.258) 13.781 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.255 ( 6.251 23.421 -16.267) 29.193 3.029 ( 8.810 3.884 -4.959) 10.830 3.209 ( 7.555 11.213 0.765) 13.543 3.711 ( -4.912 -1.888 -0.296) 5.270 3.956 ( 13.940 0.960 0.349) 13.978 3.998 ( 7.885 1.966 -1.172) 8.211 4.267 ( 4.218 4.156 5.401) 8.015 4.574 ( 9.150 2.421 -25.066) 26.793 4.803 ( 3.744 2.572 -5.627) 7.232 4.989 ( -14.697 -4.489 6.098) 16.533 5.715 ( -0.366 -4.355 -0.022) 4.370 6.106 ( -1.495 -1.719 -2.778) 3.593 6.770 ( 1.177 4.473 8.442) 9.626 6.835 ( 4.468 0.616 -0.136) 4.512 7.208 ( -0.635 2.821 -1.419) 3.221 7.609 ( 1.681 -4.854 0.180) 5.140 7.837 ( 3.875 0.596 -5.478) 6.736 8.530 ( -7.877 -5.301 0.089) 9.495 8.667 ( -10.489 -2.546 3.295) 11.285 9.146 ( -5.903 -3.441 3.007) 7.465 10.319 ( 0.747 0.380 -9.420) 9.457 10.847 ( 7.032 -2.256 0.771) 7.425 11.636 ( -9.380 4.659 5.891) 12.017 12.236 ( 1.594 -3.213 6.996) 7.862 12.330 ( 7.258 5.786 0.301) 9.287 13.282 ( -4.601 -2.725 8.882) 10.367 14.829 ( -0.671 0.538 -10.294) 10.330 15.520 ( -3.830 -5.653 -7.657) 10.259 22.689 ( -0.171 -0.521 -1.297) 1.408 23.246 ( -7.265 -10.927 -3.353) 13.543 23.614 ( 8.743 5.820 12.569) 16.379 23.972 ( 3.602 13.152 3.430) 14.061 24.981 ( 0.756 5.097 4.276) 6.696 25.581 ( -0.808 0.664 1.613) 1.923 25.687 ( -2.324 -0.497 1.177) 2.652 26.892 ( -2.252 -10.743 -7.446) 13.263 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.929 ( 7.343 24.046 -11.681) 27.723 3.276 ( -2.383 11.463 7.748) 14.039 3.455 ( -7.491 -0.330 -10.693) 13.060 3.609 ( -1.137 8.779 5.238) 10.286 3.944 ( -16.938 1.150 -3.586) 17.352 4.183 ( 3.979 -0.087 9.910) 10.680 4.393 ( 7.239 1.980 6.194) 9.731 4.700 ( -2.862 -6.241 -0.577) 6.891 4.811 ( 11.134 -0.589 -9.443) 14.611 4.921 ( 1.973 0.251 -9.843) 10.042 5.600 ( -3.478 -1.171 -2.289) 4.325 6.059 ( 4.270 -5.467 -2.937) 7.533 6.864 ( -3.134 5.318 5.679) 8.388 6.944 ( -0.979 5.424 2.861) 6.210 7.219 ( -0.414 0.268 -0.858) 0.990 7.647 ( 0.452 1.990 3.271) 3.855 7.864 ( 9.363 -4.842 -6.706) 12.494 8.181 ( -5.365 -13.860 1.048) 14.899 8.593 ( 0.680 4.051 -3.155) 5.180 8.953 ( -2.597 -5.661 -2.140) 6.586 10.374 ( -0.235 3.899 -5.049) 6.383 10.769 ( -3.747 -3.638 -1.728) 5.501 11.661 ( -1.040 4.683 2.356) 5.344 12.189 ( 2.629 -4.665 5.842) 7.924 12.590 ( 0.104 9.349 6.296) 11.272 13.123 ( -0.829 -5.632 5.052) 7.611 14.920 ( 3.372 3.392 -6.966) 8.450 15.297 ( -1.478 -8.433 -10.319) 13.409 22.706 ( 0.991 1.470 -0.230) 1.788 22.931 ( -3.825 -6.722 -3.875) 8.651 23.817 ( -2.227 7.244 9.811) 12.397 24.242 ( 2.982 4.033 9.180) 10.461 25.164 ( -4.865 14.536 -0.698) 15.345 25.556 ( -3.648 0.429 0.082) 3.674 25.616 ( -0.634 -1.716 -0.368) 1.866 26.654 ( 9.015 -16.626 -4.271) 19.390 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( 0.000 -4.794 -26.360) 26.792 1.576 ( 0.000 -28.362 -23.368) 36.749 2.881 ( 0.000 -11.450 -53.886) 55.089 3.080 ( 0.000 -5.927 -7.575) 9.618 3.337 ( 0.000 -7.001 1.213) 7.106 3.413 ( 0.000 -13.058 2.043) 13.217 4.048 ( -0.000 5.817 -5.383) 7.925 4.229 ( -0.000 -1.314 9.988) 10.075 4.379 ( 0.000 -9.553 0.234) 9.556 5.664 ( -0.000 4.435 -0.229) 4.441 5.709 ( 0.000 -0.222 -4.500) 4.506 6.152 ( 0.000 1.547 -4.214) 4.489 6.530 ( 0.000 -4.575 -5.454) 7.119 6.997 ( -0.000 0.759 19.091) 19.106 7.284 ( -0.000 7.534 -1.806) 7.747 7.406 ( 0.000 -2.730 -2.990) 4.048 8.128 ( -0.000 14.249 3.072) 14.577 8.990 ( -0.000 2.299 -0.447) 2.342 9.005 ( -0.000 4.736 2.129) 5.193 9.704 ( -0.000 7.589 7.933) 10.978 10.008 ( 0.000 -1.553 -13.550) 13.638 10.225 ( 0.000 -19.900 -1.511) 19.958 11.809 ( 0.000 -7.303 2.170) 7.619 12.315 ( -0.000 6.940 7.987) 10.581 12.393 ( -0.000 -1.062 8.965) 9.027 13.753 ( -0.000 2.409 17.347) 17.514 15.003 ( -0.000 22.672 -14.700) 27.020 15.519 ( 0.000 2.496 -13.889) 14.112 22.683 ( 0.000 0.370 -2.085) 2.118 23.022 ( 0.000 -26.296 11.227) 28.592 23.672 ( -0.000 3.988 0.930) 4.095 23.723 ( 0.000 -0.543 1.252) 1.365 25.062 ( -0.000 -0.605 10.046) 10.064 25.692 ( -0.000 0.855 6.163) 6.222 25.740 ( 0.000 -1.302 1.042) 1.668 27.127 ( -0.000 12.064 -12.741) 17.546 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.738 ( 8.525 26.160 -18.753) 33.297 2.257 ( 25.892 9.239 -19.771) 33.862 3.214 ( 13.874 3.369 -13.612) 19.726 3.408 ( 13.684 12.144 -15.821) 24.188 3.629 ( 13.522 5.316 -0.417) 14.535 3.804 ( 13.003 5.677 -4.595) 14.913 3.877 ( -1.701 -4.603 -7.710) 9.139 4.355 ( 3.912 5.182 12.416) 14.011 4.589 ( 6.466 2.775 -2.282) 7.397 5.419 ( -10.978 -7.262 3.089) 13.520 5.717 ( -1.028 -0.925 -0.093) 1.386 6.089 ( -3.009 -1.678 -3.855) 5.170 6.678 ( 7.079 1.930 -2.246) 7.674 6.993 ( -1.175 2.320 12.809) 13.070 7.186 ( -3.680 3.058 -3.010) 5.653 7.412 ( 5.037 -6.420 -5.677) 9.940 7.835 ( -8.550 -2.135 -7.575) 11.621 8.756 ( -11.390 -4.824 -0.204) 12.371 8.880 ( -6.498 -3.930 0.622) 7.619 9.451 ( -10.590 -4.950 7.158) 13.707 10.060 ( 1.699 2.414 -12.296) 12.646 10.691 ( 15.128 3.153 9.194) 17.981 12.025 ( -6.969 3.912 8.874) 11.942 12.151 ( 3.689 4.060 -1.436) 5.670 12.360 ( 1.613 -5.829 7.815) 9.882 13.648 ( -5.160 -2.699 16.199) 17.214 14.577 ( -6.999 -3.412 -22.251) 23.574 15.397 ( -4.861 -4.291 -14.159) 15.573 22.664 ( -0.405 -0.556 -1.757) 1.887 23.355 ( -7.604 -8.491 -1.540) 11.502 23.704 ( 16.193 9.642 22.632) 29.452 23.939 ( 6.368 10.444 3.455) 12.711 25.095 ( 0.991 1.940 8.979) 9.240 25.671 ( -3.246 2.270 1.541) 4.251 25.752 ( 0.218 -1.145 3.427) 3.620 26.763 ( -9.062 -11.032 -17.233) 22.378 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.496 ( 11.932 23.064 -11.665) 28.467 2.981 ( 13.544 20.436 -15.084) 28.785 3.515 ( -6.593 -1.736 -1.274) 6.936 3.656 ( 9.557 5.300 0.380) 10.935 4.023 ( 9.697 5.800 -2.768) 11.633 4.069 ( 13.593 6.257 -1.560) 15.045 4.116 ( 7.696 4.463 -17.344) 19.493 4.575 ( 5.137 4.816 14.242) 15.888 4.723 ( 1.296 1.984 -4.726) 5.286 4.957 ( -12.978 -11.320 5.633) 18.119 5.613 ( -2.300 -3.636 -1.733) 4.639 5.951 ( -2.553 -5.910 -4.704) 7.974 6.909 ( 6.705 5.890 0.184) 8.927 7.033 ( -1.310 3.260 6.586) 7.465 7.205 ( -1.701 2.036 -4.087) 4.873 7.393 ( 7.176 -5.764 -7.309) 11.754 7.737 ( -0.207 0.770 -7.484) 7.526 8.352 ( -10.892 -11.598 -0.005) 15.911 8.658 ( -5.482 -1.087 0.664) 5.628 9.099 ( -10.027 -7.592 3.401) 13.029 10.214 ( 3.074 7.975 -7.706) 11.508 10.840 ( -0.521 -4.731 5.611) 7.357 11.827 ( -8.018 4.028 2.238) 9.247 12.235 ( 2.353 -9.271 4.635) 10.629 12.577 ( 11.547 11.728 6.577) 17.724 13.426 ( -7.496 -6.204 13.906) 16.972 14.585 ( 4.814 3.627 -16.128) 17.217 15.152 ( -6.617 -7.339 -14.043) 17.171 22.667 ( 0.902 1.028 -0.962) 1.672 23.010 ( -7.110 -7.805 -0.857) 10.593 24.082 ( -0.009 11.863 13.752) 18.162 24.325 ( 11.163 4.730 13.225) 17.941 25.205 ( 1.185 7.229 3.810) 8.257 25.655 ( -4.628 4.068 0.464) 6.179 25.686 ( -4.111 -1.668 0.641) 4.482 26.368 ( 1.152 -17.645 -13.737) 22.391 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.081 ( -2.261 2.261 -9.893) 10.397 3.136 ( -0.352 0.352 -8.512) 8.527 3.639 ( -6.884 6.884 -0.856) 9.773 3.675 ( -6.803 6.803 -7.409) 12.144 4.068 ( -7.306 7.306 0.140) 10.333 4.381 ( 6.345 -6.345 -1.750) 9.142 4.428 ( -0.293 0.293 -2.842) 2.872 4.543 ( 4.033 -4.033 1.353) 5.862 4.658 ( 0.409 -0.409 5.834) 5.863 4.739 ( 5.360 -5.360 4.486) 8.809 5.573 ( -4.361 4.361 -4.682) 7.743 5.814 ( 6.632 -6.632 -6.818) 11.596 7.035 ( -3.184 3.184 1.546) 4.761 7.094 ( -3.023 3.023 -0.133) 4.277 7.191 ( -0.943 0.943 -2.690) 3.003 7.473 ( 9.716 -9.716 -9.777) 16.864 7.793 ( -3.304 3.304 1.198) 4.823 7.979 ( 5.342 -5.342 -1.457) 7.694 8.679 ( -4.715 4.715 1.049) 6.750 8.818 ( 1.771 -1.771 -0.954) 2.681 10.436 ( -6.008 6.008 -1.091) 8.567 10.644 ( 2.005 -2.005 -2.605) 3.850 11.835 ( -4.572 4.572 4.711) 8.000 12.136 ( 7.714 -7.714 2.076) 11.105 12.964 ( -5.076 5.076 11.778) 13.793 13.146 ( 3.646 -3.646 9.768) 11.046 14.808 ( -1.017 1.017 -11.878) 11.965 14.878 ( 2.311 -2.311 -15.641) 15.979 22.752 ( -0.692 0.692 0.375) 1.049 22.785 ( 0.703 -0.703 -1.452) 1.760 24.208 ( -7.588 7.588 13.408) 17.174 24.496 ( 4.484 -4.484 15.482) 16.730 25.389 ( -10.399 10.399 -5.906) 15.848 25.541 ( 0.324 -0.324 0.182) 0.492 25.650 ( -4.279 4.279 1.100) 6.150 26.176 ( 15.430 -15.430 -8.458) 23.403 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.628 ( 0.000 -0.000 -30.460) 30.460 0.628 ( 0.000 -0.000 -30.460) 30.460 1.429 ( 0.000 -0.000 -69.286) 69.286 2.789 ( 0.000 -0.000 -7.400) 7.400 3.346 ( -0.000 0.000 2.360) 2.360 3.346 ( -0.000 0.000 2.360) 2.360 3.898 ( 0.000 -0.000 -10.911) 10.911 4.468 ( -0.000 0.000 13.712) 13.712 4.468 ( -0.000 0.000 13.712) 13.712 5.567 ( 0.000 -0.000 -8.620) 8.620 5.567 ( 0.000 -0.000 -8.620) 8.620 6.094 ( 0.000 -0.000 -2.612) 2.612 6.385 ( 0.000 -0.000 -3.321) 3.321 7.347 ( 0.000 -0.000 -1.067) 1.067 7.347 ( 0.000 -0.000 -1.067) 1.067 7.357 ( -0.000 0.000 12.885) 12.885 8.637 ( -0.000 0.000 10.311) 10.311 8.998 ( 0.000 -0.000 -0.764) 0.764 8.998 ( 0.000 -0.000 -0.764) 0.764 9.737 ( 0.000 -0.000 -9.052) 9.052 9.737 ( 0.000 -0.000 -9.052) 9.052 9.930 ( -0.000 0.000 4.644) 4.644 11.756 ( -0.000 0.000 0.992) 0.992 12.534 ( -0.000 0.000 5.538) 5.538 12.534 ( -0.000 0.000 5.538) 5.538 14.178 ( -0.000 0.000 21.133) 21.133 15.199 ( 0.000 -0.000 -19.527) 19.527 15.291 ( 0.000 -0.000 -0.900) 0.900 22.646 ( 0.000 -0.000 -1.662) 1.662 22.646 ( 0.000 -0.000 -1.662) 1.662 23.743 ( -0.000 0.000 1.134) 1.134 23.743 ( -0.000 0.000 1.134) 1.134 25.279 ( -0.000 0.000 11.419) 11.419 25.654 ( 0.000 -0.000 -5.922) 5.922 25.885 ( -0.000 0.000 8.711) 8.711 27.108 ( 0.000 -0.000 -7.594) 7.594 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( 19.231 19.231 -16.093) 31.602 1.330 ( 24.539 24.539 -14.982) 37.799 1.943 ( 20.440 20.440 -48.021) 56.051 3.052 ( 11.558 11.558 -4.737) 17.018 3.504 ( 7.238 7.238 2.630) 10.568 3.504 ( 7.276 7.276 0.568) 10.305 3.816 ( -3.711 -3.711 -8.564) 10.044 4.557 ( 3.664 3.664 10.514) 11.721 4.578 ( 4.014 4.014 14.305) 15.391 5.485 ( -4.054 -4.054 -7.266) 9.256 5.810 ( 3.878 3.878 12.608) 13.749 6.069 ( -1.368 -1.368 -2.462) 3.131 6.496 ( 5.166 5.166 -2.077) 7.595 7.204 ( -5.692 -5.692 -6.577) 10.395 7.273 ( -2.581 -2.581 3.503) 5.060 7.331 ( -1.827 -1.827 5.622) 6.188 7.693 ( -10.840 -10.840 -29.715) 33.437 8.910 ( -4.691 -4.691 -0.606) 6.662 9.016 ( -5.083 -5.083 -0.169) 7.191 9.724 ( -2.409 -2.409 -0.638) 3.465 9.837 ( -1.957 -1.957 -3.160) 4.201 10.721 ( 17.283 17.283 32.180) 40.410 11.938 ( 8.604 8.604 1.886) 12.313 12.388 ( -9.098 -9.098 -1.226) 12.925 12.485 ( -2.326 -2.326 5.235) 6.183 14.115 ( -3.092 -3.092 20.384) 20.848 14.170 ( -14.310 -14.310 -44.377) 48.774 15.138 ( -2.943 -2.943 -19.034) 19.484 22.638 ( -0.300 -0.300 -1.418) 1.480 23.508 ( -6.082 -6.082 3.320) 9.220 23.853 ( 5.208 5.208 0.898) 7.420 23.926 ( 23.094 23.094 43.502) 54.397 25.289 ( 0.518 0.518 11.100) 11.124 25.655 ( 0.071 0.071 -5.694) 5.695 25.885 ( -0.552 -0.552 7.223) 7.265 26.536 ( -14.830 -14.830 -32.153) 38.388 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.958 ( 19.009 19.009 -8.885) 28.313 2.359 ( 23.842 23.842 -9.404) 35.005 2.861 ( 22.377 22.377 -25.865) 40.871 3.600 ( -6.339 -6.339 -5.341) 10.435 3.620 ( 14.550 14.550 -0.449) 20.582 3.868 ( 8.302 8.302 -2.266) 11.958 3.894 ( 10.356 10.356 2.523) 14.861 4.700 ( 2.392 2.392 5.651) 6.586 4.768 ( 5.241 5.241 13.808) 15.671 5.221 ( -8.734 -8.734 -2.916) 12.691 5.743 ( -6.111 -6.111 7.597) 11.507 5.958 ( -4.277 -4.277 -2.576) 6.574 6.755 ( 6.507 6.507 0.107) 9.202 7.093 ( 0.793 0.793 -11.588) 11.642 7.179 ( -1.461 -1.461 0.041) 2.067 7.222 ( -3.020 -3.020 2.254) 4.829 7.512 ( -0.190 -0.190 -14.005) 14.007 8.588 ( -10.667 -10.667 -0.628) 15.099 8.769 ( -5.538 -5.538 -0.464) 7.846 9.413 ( -10.314 -10.314 4.329) 15.216 9.963 ( 6.407 6.407 -6.447) 11.121 11.083 ( 1.012 1.012 20.484) 20.534 11.917 ( -7.925 -7.925 -12.312) 16.650 12.344 ( -4.423 -4.423 4.354) 7.620 12.444 ( 13.632 13.632 6.614) 20.382 13.913 ( -6.772 -6.772 17.990) 20.381 14.115 ( 5.383 5.383 -18.931) 20.404 14.961 ( -5.506 -5.506 -17.363) 19.029 22.636 ( 0.449 0.449 -0.805) 1.025 23.165 ( -8.357 -8.357 0.131) 11.819 24.152 ( 8.806 8.806 1.264) 12.517 24.562 ( 9.071 9.071 33.759) 36.114 25.324 ( 1.212 1.212 9.646) 9.798 25.665 ( 0.468 0.468 -5.353) 5.394 25.808 ( -3.446 -3.446 1.952) 5.250 26.048 ( -9.294 -9.294 -25.155) 28.382 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.651 ( 14.220 14.220 -8.604) 21.874 3.060 ( 0.161 0.161 -11.297) 11.299 3.454 ( 8.227 8.227 -0.152) 11.635 3.714 ( 17.620 17.620 -11.143) 27.296 3.903 ( -5.631 -5.631 -2.463) 8.336 4.179 ( -1.107 -1.107 -3.153) 3.521 4.248 ( 13.163 13.163 1.134) 18.650 4.732 ( -5.514 -5.514 4.142) 8.830 4.831 ( -2.237 -2.237 5.996) 6.780 4.981 ( 1.392 1.392 17.411) 17.522 5.485 ( -1.774 -1.774 -6.040) 6.540 5.705 ( -7.683 -7.683 -4.567) 11.786 6.988 ( 3.976 3.976 -4.651) 7.297 7.102 ( -2.430 -2.430 -0.678) 3.503 7.165 ( 1.685 1.685 -4.236) 4.860 7.176 ( 0.712 0.712 -4.273) 4.390 7.656 ( 7.106 7.106 -5.342) 11.381 8.084 ( -12.562 -12.562 -0.777) 17.782 8.679 ( 2.451 2.451 0.326) 3.482 8.967 ( -10.194 -10.194 1.889) 14.540 10.323 ( 10.681 10.681 -2.283) 15.277 10.805 ( -11.571 -11.571 4.353) 16.932 11.892 ( 4.623 4.623 -1.667) 6.747 12.127 ( -5.869 -5.869 2.714) 8.733 13.029 ( 13.849 13.849 9.782) 21.893 13.548 ( -10.858 -10.858 14.023) 20.795 14.396 ( 7.374 7.374 -13.281) 16.885 14.697 ( -7.016 -7.016 -14.677) 17.716 22.696 ( 2.649 2.649 -0.171) 3.750 22.868 ( -5.751 -5.751 0.121) 8.133 24.528 ( 8.350 8.350 6.822) 13.638 24.737 ( -0.662 -0.662 22.035) 22.055 25.400 ( 2.723 2.723 3.997) 5.551 25.583 ( -6.184 -6.184 -7.504) 11.524 25.700 ( 1.377 1.377 -5.666) 5.991 25.794 ( -3.438 -3.438 -8.260) 9.585 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.379 ( -0.000 18.117 0.000) 18.117 0.707 ( -0.000 33.474 0.000) 33.474 1.192 ( -0.000 56.301 0.000) 56.301 2.864 ( -0.000 13.851 0.000) 13.851 3.407 ( -0.000 3.572 0.000) 3.572 3.483 ( -0.000 10.568 0.000) 10.568 3.757 ( 0.000 -2.166 -0.000) 2.166 4.673 ( -0.000 2.229 0.000) 2.229 4.691 ( -0.000 4.624 0.000) 4.624 5.435 ( 0.000 -1.189 -0.000) 1.189 6.056 ( 0.000 -1.132 -0.000) 1.132 6.410 ( -0.000 5.693 0.000) 5.693 6.432 ( 0.000 -8.085 -0.000) 8.085 6.673 ( -0.000 0.964 0.000) 0.964 7.292 ( 0.000 -3.724 -0.000) 3.724 7.342 ( -0.000 0.586 0.000) 0.586 7.457 ( 0.000 -3.096 -0.000) 3.096 8.968 ( 0.000 -2.107 -0.000) 2.107 9.034 ( 0.000 -9.208 -0.000) 9.208 9.651 ( -0.000 0.850 0.000) 0.850 9.906 ( 0.000 -6.752 -0.000) 6.752 11.402 ( -0.000 5.376 0.000) 5.376 11.884 ( -0.000 10.537 0.000) 10.537 12.304 ( 0.000 -21.809 -0.000) 21.809 12.602 ( -0.000 0.979 0.000) 0.979 13.331 ( -0.000 14.047 0.000) 14.047 14.463 ( 0.000 -3.750 -0.000) 3.750 14.870 ( 0.000 -1.962 -0.000) 1.962 22.624 ( 0.000 -0.371 -0.000) 0.371 23.671 ( 0.000 -7.407 -0.000) 7.407 23.763 ( -0.000 0.732 0.000) 0.732 24.755 ( -0.000 10.690 0.000) 10.690 25.402 ( 0.000 -8.056 -0.000) 8.056 25.501 ( 0.000 -0.058 -0.000) 0.058 25.936 ( 0.000 -1.567 -0.000) 1.567 26.034 ( -0.000 2.525 0.000) 2.525 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( 46.377 9.624 0.000) 47.365 1.520 ( 13.223 26.566 0.000) 29.674 2.341 ( 4.145 48.654 0.000) 48.830 3.339 ( 10.293 17.657 0.000) 20.438 3.630 ( 9.593 8.075 0.000) 12.539 3.644 ( -4.376 -3.998 -0.000) 5.927 3.801 ( 3.120 15.009 0.000) 15.330 4.723 ( 3.138 -1.830 -0.000) 3.632 4.861 ( 1.850 8.860 0.000) 9.051 5.314 ( -6.888 -3.144 -0.000) 7.572 5.993 ( -2.241 -4.068 -0.000) 4.645 6.089 ( -7.390 -10.654 -0.000) 12.966 6.715 ( 9.007 7.167 0.000) 11.511 6.721 ( 1.448 2.543 0.000) 2.927 7.206 ( -1.695 -2.220 -0.000) 2.793 7.342 ( -2.796 -4.675 -0.000) 5.447 7.343 ( -0.834 1.761 0.000) 1.949 8.732 ( -4.483 -12.224 -0.000) 13.020 8.874 ( -3.836 -6.165 -0.000) 7.261 9.641 ( -6.090 -12.124 -0.000) 13.568 9.743 ( 6.027 2.921 0.000) 6.698 11.547 ( -1.105 10.618 0.000) 10.675 11.734 ( -6.560 -23.986 -0.000) 24.867 12.265 ( 9.522 15.035 0.000) 17.796 12.530 ( -7.691 0.817 -0.000) 7.734 13.702 ( 8.429 10.109 0.000) 13.162 14.305 ( -4.709 -6.868 -0.000) 8.327 14.783 ( -2.435 -3.835 -0.000) 4.543 22.618 ( 0.357 -0.303 -0.000) 0.469 23.351 ( -8.959 -9.131 -0.000) 12.792 23.943 ( 11.198 2.612 0.000) 11.499 25.057 ( 2.169 13.552 0.000) 13.724 25.293 ( 9.760 -15.715 -0.000) 18.499 25.506 ( 0.461 0.414 0.000) 0.620 25.832 ( -9.302 2.297 -0.000) 9.581 25.975 ( -6.579 0.478 -0.000) 6.596 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.272 ( 12.761 19.308 0.000) 23.144 2.494 ( 39.863 7.557 0.000) 40.573 3.224 ( 2.849 13.402 0.000) 13.701 3.520 ( -2.938 15.420 0.000) 15.697 3.853 ( 11.163 4.501 0.000) 12.036 4.002 ( 4.381 2.381 0.000) 4.987 4.133 ( 6.038 11.846 0.000) 13.296 4.770 ( 6.757 1.053 0.000) 6.839 5.020 ( -11.372 -7.054 -0.000) 13.383 5.109 ( 1.682 12.391 0.000) 12.505 5.617 ( -9.477 -14.735 -0.000) 17.520 5.826 ( -7.353 -5.679 -0.000) 9.291 6.843 ( 3.042 4.333 0.000) 5.294 7.034 ( 5.570 6.669 0.000) 8.689 7.154 ( -2.862 2.196 0.000) 3.607 7.173 ( -3.884 -4.282 -0.000) 5.781 7.459 ( 4.539 7.273 0.000) 8.573 8.326 ( -10.060 -12.485 -0.000) 16.033 8.670 ( -1.869 -3.686 -0.000) 4.133 9.197 ( -9.039 -14.134 -0.000) 16.778 10.033 ( 13.096 5.714 0.000) 14.289 11.095 ( -8.244 -22.160 -0.000) 23.644 11.790 ( 0.735 12.665 0.000) 12.687 12.340 ( -10.638 -0.596 -0.000) 10.655 12.839 ( 14.217 15.299 0.000) 20.885 13.915 ( -2.931 -11.031 -0.000) 11.413 14.116 ( 1.951 7.228 0.000) 7.486 14.616 ( -4.372 -5.372 -0.000) 6.926 22.645 ( 1.998 1.076 0.000) 2.269 23.004 ( -7.088 -7.565 -0.000) 10.367 24.296 ( 16.240 3.328 0.000) 16.577 25.086 ( 6.307 -20.774 -0.000) 21.710 25.349 ( -0.542 12.459 0.000) 12.471 25.552 ( 1.635 2.166 0.000) 2.714 25.687 ( -12.319 5.759 0.000) 13.598 25.824 ( -6.166 -1.777 -0.000) 6.417 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.820 ( -10.395 -8.121 -0.000) 13.191 2.820 ( 8.121 10.395 0.000) 13.191 3.534 ( -3.368 -28.005 -0.000) 28.207 3.534 ( 28.005 3.368 0.000) 28.207 4.020 ( -11.492 -3.649 -0.000) 12.057 4.020 ( 3.649 11.492 0.000) 12.057 4.572 ( -15.077 -8.363 -0.000) 17.242 4.572 ( 8.363 15.077 0.000) 17.242 5.112 ( -11.539 -11.093 -0.000) 16.007 5.112 ( 11.093 11.539 0.000) 16.007 5.477 ( -10.994 -5.586 -0.000) 12.331 5.477 ( 5.586 10.994 0.000) 12.331 7.002 ( -3.686 -3.659 -0.000) 5.193 7.002 ( 3.659 3.686 0.000) 5.193 7.164 ( -1.821 1.808 0.000) 2.566 7.164 ( -1.808 1.821 0.000) 2.566 7.835 ( -12.940 -9.425 -0.000) 16.008 7.835 ( 9.425 12.940 0.000) 16.008 8.770 ( -5.180 -9.456 -0.000) 10.782 8.770 ( 9.456 5.180 0.000) 10.782 10.504 ( -7.199 -17.977 -0.000) 19.365 10.504 ( 17.977 7.199 0.000) 19.365 12.077 ( -11.028 -0.075 -0.000) 11.029 12.077 ( 0.075 11.028 0.000) 11.029 13.438 ( -11.965 -14.272 -0.000) 18.624 13.438 ( 14.272 11.965 0.000) 18.624 14.384 ( -6.282 -6.217 -0.000) 8.838 14.384 ( 6.217 6.282 0.000) 8.838 22.762 ( -3.827 -4.722 -0.000) 6.078 22.762 ( 4.722 3.827 0.000) 6.078 24.717 ( 2.063 -17.380 -0.000) 17.502 24.717 ( 17.380 -2.063 0.000) 17.502 25.547 ( -9.264 5.470 0.000) 10.759 25.547 ( -5.470 9.264 0.000) 10.759 25.666 ( -2.797 0.028 0.000) 2.798 25.666 ( -0.028 2.797 0.000) 2.798 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( -0.000 12.946 19.023) 23.010 1.683 ( -0.000 25.418 24.129) 35.047 2.568 ( -0.000 42.909 26.420) 50.390 3.237 ( -0.000 14.721 0.400) 14.727 3.520 ( -0.000 10.661 0.077) 10.661 3.755 ( -0.000 13.833 -0.396) 13.838 3.784 ( -0.000 -2.455 7.068) 7.482 4.602 ( 0.000 6.772 -17.276) 18.556 4.629 ( 0.000 1.443 -5.546) 5.730 5.561 ( -0.000 0.043 10.344) 10.344 5.746 ( 0.000 -4.688 -19.587) 20.140 6.042 ( 0.000 -2.441 2.255) 3.324 6.604 ( -0.000 9.827 2.173) 10.065 7.003 ( 0.000 -7.923 6.870) 10.486 7.281 ( 0.000 -3.483 -8.431) 9.122 7.395 ( -0.000 2.423 3.358) 4.141 7.518 ( -0.000 -9.607 24.641) 26.448 8.796 ( 0.000 -13.958 1.032) 13.996 8.907 ( 0.000 -4.583 0.560) 4.617 9.619 ( 0.000 -10.348 -4.315) 11.211 9.809 ( -0.000 -0.269 8.581) 8.585 11.030 ( -0.000 16.908 -27.628) 32.391 12.056 ( 0.000 -6.431 6.376) 9.056 12.113 ( 0.000 0.233 -4.268) 4.275 12.572 ( 0.000 1.505 -5.463) 5.667 13.967 ( 0.000 -7.975 10.031) 12.815 14.125 ( 0.000 -1.319 2.724) 3.027 15.094 ( -0.000 -4.886 19.110) 19.725 22.631 ( -0.000 -0.687 1.625) 1.764 23.470 ( 0.000 -9.071 -0.955) 9.121 23.772 ( -0.000 1.432 -1.297) 1.932 24.279 ( -0.000 22.454 -39.125) 45.111 25.276 ( 0.000 -0.425 -9.048) 9.058 25.574 ( 0.000 -4.683 7.349) 8.715 25.870 ( 0.000 -2.396 -4.858) 5.416 26.460 ( -0.000 -6.091 25.662) 26.375 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.680 ( 34.731 11.271 8.101) 37.402 2.273 ( 9.584 19.760 18.900) 28.975 3.380 ( 0.312 24.744 14.625) 28.744 3.566 ( 10.145 10.284 -0.151) 14.446 3.644 ( -2.844 -0.505 3.561) 4.585 3.935 ( 4.626 17.535 0.631) 18.146 4.039 ( 1.613 5.492 0.092) 5.725 4.630 ( 3.547 -0.733 -0.753) 3.699 4.810 ( 3.125 8.241 -17.917) 19.968 5.321 ( -12.828 -6.339 -3.901) 14.831 5.659 ( 0.359 -6.880 -2.009) 7.176 5.965 ( -2.928 -2.530 2.767) 4.757 6.842 ( 1.554 9.315 0.331) 9.450 6.980 ( 4.113 -0.073 5.344) 6.744 7.196 ( -1.180 -2.749 -3.872) 4.893 7.334 ( -5.132 3.226 9.511) 11.279 7.504 ( 2.094 2.760 9.899) 10.488 8.474 ( -3.176 -12.515 1.522) 13.001 8.741 ( -3.940 -7.399 -0.317) 8.389 9.304 ( -4.445 -14.547 -3.746) 15.665 9.890 ( 6.208 2.422 7.832) 10.283 11.089 ( -2.973 -11.314 -9.592) 15.128 11.823 ( -0.607 1.683 -0.517) 1.862 12.465 ( 2.297 9.400 -6.425) 11.615 12.543 ( -1.143 6.387 -4.891) 8.126 13.811 ( -1.362 -8.999 -11.552) 14.706 14.186 ( 1.547 6.658 12.779) 14.492 14.935 ( -3.672 -6.513 17.908) 19.406 22.624 ( 0.896 -0.296 1.224) 1.545 23.159 ( -7.400 -9.381 0.397) 11.955 23.958 ( 12.356 0.985 -2.364) 12.619 24.619 ( 5.666 2.811 -24.341) 25.149 25.301 ( 0.098 2.906 -10.273) 10.677 25.516 ( 1.819 -2.483 5.144) 5.995 25.784 ( -1.581 -3.909 -2.902) 5.119 26.321 ( -10.526 3.851 19.591) 22.570 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.609 ( 26.460 11.656 2.201) 28.997 2.842 ( 16.616 7.026 14.029) 22.853 3.273 ( -5.103 -7.979 6.733) 11.621 3.656 ( -2.591 -22.800 3.279) 23.180 3.954 ( 9.241 2.597 -1.565) 9.726 4.055 ( 5.089 9.933 9.647) 14.752 4.448 ( 2.966 16.780 -2.715) 17.256 4.805 ( -6.195 1.223 -5.456) 8.345 4.897 ( -2.708 3.478 -2.760) 5.201 5.026 ( -2.048 1.939 -18.917) 19.126 5.487 ( -3.825 -2.979 3.244) 5.834 5.820 ( -7.988 1.128 7.802) 11.223 6.976 ( 1.958 0.489 2.187) 2.976 7.055 ( 0.925 0.323 -2.971) 3.128 7.143 ( -1.115 0.283 2.258) 2.534 7.396 ( -4.683 9.278 10.954) 15.100 7.692 ( 5.030 8.281 1.864) 9.866 8.137 ( -10.994 -6.543 3.119) 13.168 8.588 ( 4.847 -3.558 -2.099) 6.368 8.897 ( -5.620 -12.123 0.551) 13.373 10.164 ( 13.870 2.938 3.130) 14.519 10.651 ( -3.638 -18.708 2.468) 19.217 11.975 ( -1.688 10.007 -9.248) 13.730 12.351 ( -10.544 3.239 -0.749) 11.056 12.990 ( 12.743 9.163 -11.490) 19.452 13.516 ( -7.006 -9.687 -10.970) 16.225 14.417 ( 5.489 7.405 13.435) 16.293 14.690 ( -6.091 -6.861 15.535) 18.042 22.679 ( 3.500 1.720 0.571) 3.941 22.855 ( -5.003 -6.814 0.365) 8.462 24.234 ( 13.479 -2.760 -7.705) 15.769 24.642 ( 7.655 -11.324 -3.696) 14.159 25.370 ( -2.829 5.229 -16.313) 17.363 25.548 ( 1.619 1.610 0.248) 2.297 25.665 ( -2.444 -2.856 -1.305) 3.979 26.213 ( -12.719 9.662 17.377) 23.603 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( -0.000 9.594 19.410) 21.651 2.623 ( -0.000 18.391 23.203) 29.608 3.268 ( 0.000 1.734 -10.598) 10.739 3.710 ( -0.000 5.122 3.612) 6.267 3.901 ( -0.000 17.272 1.704) 17.356 3.912 ( -0.000 15.757 17.624) 23.641 4.058 ( -0.000 7.433 9.342) 11.938 4.419 ( -0.000 8.061 -14.220) 16.346 4.638 ( -0.000 1.154 5.434) 5.556 5.235 ( 0.000 -13.186 -12.346) 18.064 5.723 ( -0.000 -0.344 4.412) 4.425 6.060 ( -0.000 -0.820 3.508) 3.602 6.826 ( -0.000 7.425 0.158) 7.427 6.921 ( 0.000 -1.981 -8.221) 8.456 7.143 ( -0.000 1.777 0.612) 1.879 7.633 ( -0.000 8.384 9.492) 12.665 7.657 ( 0.000 -6.499 7.019) 9.566 8.538 ( 0.000 -11.863 1.768) 11.994 8.771 ( 0.000 -9.086 -1.613) 9.228 9.257 ( 0.000 -11.602 -4.365) 12.396 10.065 ( -0.000 1.259 13.186) 13.246 10.939 ( -0.000 4.456 -6.550) 7.922 11.734 ( 0.000 -9.156 -7.135) 11.608 12.294 ( -0.000 11.121 -2.856) 11.482 12.451 ( 0.000 1.281 -9.044) 9.134 13.549 ( 0.000 -6.885 -14.119) 15.708 14.531 ( -0.000 1.091 18.293) 18.326 15.336 ( -0.000 -5.880 15.833) 16.890 22.656 ( -0.000 -0.844 2.290) 2.440 23.289 ( 0.000 -10.397 2.942) 10.806 23.771 ( -0.000 1.757 -2.123) 2.756 24.034 ( -0.000 13.344 -23.955) 27.421 25.086 ( 0.000 0.666 -9.411) 9.435 25.575 ( 0.000 -3.190 1.821) 3.673 25.733 ( 0.000 -2.620 -2.930) 3.930 26.789 ( -0.000 -0.353 14.298) 14.302 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.111 ( 27.239 8.455 12.868) 31.289 2.983 ( 4.928 10.474 18.493) 21.816 3.368 ( 5.245 -2.921 -8.852) 10.696 3.571 ( 1.122 -10.727 -0.472) 10.796 3.892 ( -0.632 -16.907 1.913) 17.027 4.285 ( 2.225 14.512 -2.524) 14.897 4.358 ( 1.870 13.918 20.716) 25.027 4.620 ( 1.898 6.678 -15.417) 16.908 4.767 ( 1.606 9.485 0.971) 9.669 4.964 ( -6.217 -3.773 -7.363) 10.349 5.638 ( -4.341 -3.987 2.682) 6.476 6.066 ( -2.963 3.997 4.905) 6.987 6.898 ( 3.146 -3.654 -6.224) 7.873 6.953 ( 0.143 3.892 -3.350) 5.137 7.193 ( 0.650 1.038 1.313) 1.796 7.622 ( 1.121 4.494 2.795) 5.409 7.788 ( -3.550 7.420 10.410) 13.268 8.372 ( -3.007 -1.755 5.431) 6.451 8.499 ( -1.424 -11.401 -3.149) 11.913 9.011 ( -3.201 -8.766 1.426) 9.440 10.125 ( 3.774 1.418 10.650) 11.388 10.759 ( -1.324 -15.190 3.280) 15.597 11.770 ( -0.022 7.990 -12.095) 14.495 12.421 ( -4.153 1.430 -7.300) 8.520 12.567 ( 7.009 6.085 -8.599) 12.652 13.383 ( -3.025 -5.511 -10.940) 12.618 14.635 ( 2.318 5.926 14.544) 15.875 15.158 ( -4.893 -5.751 17.273) 18.852 22.653 ( 1.388 -0.049 1.881) 2.338 22.993 ( -5.336 -9.351 2.656) 11.089 23.883 ( 6.138 0.380 -6.359) 8.846 24.279 ( 9.114 -0.457 -12.928) 15.824 25.118 ( 0.590 1.314 -10.486) 10.585 25.538 ( 0.553 -1.249 0.691) 1.531 25.667 ( -1.338 -1.761 -1.891) 2.910 26.753 ( -8.811 6.417 12.432) 16.534 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.886 ( 9.507 -9.507 5.654) 14.586 2.893 ( 11.816 -11.816 8.279) 18.649 3.306 ( 6.105 -6.105 20.985) 22.691 3.404 ( 2.876 -2.876 -6.322) 7.518 3.747 ( 8.694 -8.694 -12.444) 17.494 4.417 ( 0.599 -0.599 18.307) 18.327 4.619 ( -5.151 5.151 -6.098) 9.500 4.713 ( -4.061 4.061 -3.720) 6.842 4.713 ( -2.160 2.159 -14.693) 15.007 5.051 ( -8.375 8.375 -0.151) 11.845 5.478 ( 0.556 -0.556 3.151) 3.248 6.080 ( -5.843 5.843 6.382) 10.440 6.893 ( 3.560 -3.560 -4.564) 6.795 6.991 ( 0.137 -0.137 -4.694) 4.698 7.210 ( -0.199 0.199 1.464) 1.491 7.706 ( 0.995 -0.995 -4.150) 4.382 7.902 ( -10.330 10.330 15.130) 21.032 8.132 ( 0.646 -0.646 -4.287) 4.383 8.513 ( 0.942 -0.942 5.789) 5.940 8.829 ( 0.981 -0.981 5.303) 5.481 10.238 ( 3.292 -3.292 5.357) 7.097 10.508 ( 7.078 -7.078 9.145) 13.559 11.878 ( -5.377 5.377 -13.354) 15.367 12.377 ( -3.709 3.709 -5.736) 7.773 12.741 ( 5.392 -5.392 -13.229) 15.270 13.263 ( -2.008 2.008 -7.336) 7.867 14.788 ( 0.088 -0.088 11.049) 11.050 14.980 ( -2.294 2.294 20.087) 20.348 22.720 ( 1.117 -1.117 0.004) 1.579 22.777 ( 1.476 -1.476 3.690) 4.240 23.961 ( 3.737 -3.737 -9.895) 11.218 24.370 ( 9.508 -9.508 -4.690) 14.240 25.142 ( -0.277 0.277 -10.795) 10.802 25.532 ( 0.589 -0.589 -1.681) 1.876 25.632 ( -1.297 1.297 -0.941) 2.062 26.723 ( -10.504 10.504 11.575) 18.831 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.110 ( -0.000 5.966 13.665) 14.911 2.993 ( 0.000 -1.867 -13.604) 13.732 3.326 ( -0.000 8.112 13.994) 16.175 3.562 ( 0.000 -10.354 -0.425) 10.363 3.927 ( 0.000 -18.201 1.512) 18.264 4.150 ( -0.000 9.712 -5.323) 11.075 4.323 ( 0.000 3.899 -10.370) 11.079 4.723 ( -0.000 4.636 6.767) 8.202 4.862 ( -0.000 4.200 7.989) 9.026 4.907 ( -0.000 6.083 1.201) 6.200 5.738 ( 0.000 -2.634 1.752) 3.164 6.153 ( -0.000 4.105 1.398) 4.337 6.701 ( 0.000 -2.599 -7.281) 7.731 6.899 ( -0.000 1.963 -2.192) 2.942 7.184 ( 0.000 -0.211 -0.721) 0.752 7.600 ( 0.000 -1.977 -2.054) 2.851 7.994 ( -0.000 3.652 3.571) 5.107 8.497 ( -0.000 2.539 5.299) 5.876 8.509 ( 0.000 -5.616 1.301) 5.765 9.082 ( 0.000 -3.710 2.204) 4.315 10.334 ( -0.000 0.559 10.209) 10.225 10.836 ( 0.000 -11.307 2.698) 11.624 11.555 ( -0.000 7.131 -7.035) 10.017 12.282 ( 0.000 0.188 -8.360) 8.362 12.367 ( 0.000 1.729 -4.739) 5.044 13.239 ( 0.000 -1.873 -5.670) 5.971 14.853 ( -0.000 3.701 8.382) 9.162 15.512 ( -0.000 -2.937 11.183) 11.562 22.685 ( -0.000 -0.610 2.011) 2.101 23.153 ( 0.000 -11.992 6.517) 13.648 23.758 ( -0.000 1.344 -2.361) 2.716 23.841 ( -0.000 6.829 -15.582) 17.013 24.938 ( 0.000 0.075 -5.779) 5.779 25.545 ( 0.000 -2.187 0.406) 2.224 25.657 ( 0.000 -0.779 -0.247) 0.818 27.035 ( -0.000 4.589 5.832) 7.421 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.494 ( 24.031 4.537 9.175) 26.120 3.047 ( 7.672 -1.623 -12.807) 15.017 3.154 ( -2.572 -27.559 7.790) 28.754 3.326 ( 3.251 -12.369 -11.899) 17.468 3.675 ( 1.206 -1.070 18.625) 18.694 4.330 ( -0.775 5.159 -15.625) 16.473 4.419 ( 2.756 3.766 -11.971) 12.848 4.696 ( -1.393 -3.280 -5.452) 6.513 4.884 ( 1.147 -0.993 13.650) 13.734 5.189 ( -2.510 15.493 3.374) 16.054 5.613 ( -4.964 -2.867 3.281) 6.605 6.242 ( -2.174 5.402 1.167) 5.939 6.679 ( 4.380 -4.053 -6.673) 8.952 6.893 ( -2.001 -0.075 -5.631) 5.977 7.202 ( 2.137 -0.141 0.335) 2.167 7.586 ( 0.669 -0.897 -3.663) 3.830 7.925 ( 2.591 -7.588 -6.212) 10.143 8.439 ( -9.436 7.912 12.710) 17.697 8.666 ( 0.890 8.255 7.801) 11.393 8.989 ( -2.562 -2.262 6.597) 7.430 10.340 ( 0.028 0.227 7.906) 7.909 10.593 ( 2.300 -10.365 6.507) 12.453 11.730 ( -1.136 7.127 -6.953) 10.022 12.268 ( -0.987 0.123 -8.478) 8.536 12.392 ( 4.546 -3.988 -9.422) 11.195 13.213 ( -2.036 1.427 -2.391) 3.449 14.954 ( 0.709 3.657 7.150) 8.062 15.422 ( -4.239 0.162 14.138) 14.761 22.690 ( 1.462 0.155 1.382) 2.018 22.895 ( -1.337 -8.318 6.035) 10.364 23.738 ( -1.194 0.984 -8.354) 8.496 24.049 ( 10.108 -3.461 -6.312) 12.409 24.955 ( 1.445 -0.584 -6.149) 6.344 25.498 ( 0.305 -1.969 -0.388) 2.029 25.654 ( -1.036 1.189 0.517) 1.660 27.087 ( -7.362 8.240 5.393) 12.295 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.567 ( -13.544 13.544 18.205) 26.426 2.867 ( -19.014 19.014 13.378) 30.034 3.378 ( -8.804 8.804 -5.008) 13.420 3.563 ( -5.474 5.474 -9.334) 12.127 3.874 ( 0.995 -0.995 2.911) 3.233 3.908 ( -6.126 6.126 5.794) 10.422 4.276 ( -6.227 6.227 -1.856) 9.000 4.495 ( -7.183 7.183 28.943) 30.674 4.784 ( -4.837 4.837 4.879) 8.402 5.138 ( 12.866 -12.866 -5.189) 18.921 5.649 ( 1.670 -1.670 -1.307) 2.700 6.115 ( 3.841 -3.841 3.921) 6.699 6.779 ( -4.920 4.920 1.155) 7.053 6.808 ( -4.094 4.094 -9.642) 11.247 7.346 ( 0.113 -0.113 0.512) 0.536 7.395 ( -0.067 0.067 5.466) 5.467 7.849 ( 0.497 -0.497 0.626) 0.941 8.558 ( 11.658 -11.658 -3.815) 16.923 8.762 ( 4.976 -4.976 -0.645) 7.067 9.174 ( 6.681 -6.681 -6.339) 11.377 10.325 ( -1.924 1.924 7.845) 8.304 10.700 ( -3.965 3.965 0.166) 5.610 11.872 ( 1.862 -1.862 -9.453) 9.813 12.125 ( 2.183 -2.183 -3.397) 4.590 12.315 ( -8.339 8.339 1.211) 11.855 13.303 ( 4.578 -4.578 -9.984) 11.900 14.857 ( 1.761 -1.761 11.715) 11.977 15.486 ( 5.962 -5.962 5.647) 10.148 22.682 ( 0.197 -0.197 1.161) 1.194 23.172 ( 7.742 -7.742 -2.342) 11.196 23.605 ( -11.292 11.292 -9.681) 18.675 24.081 ( -5.311 5.311 -0.848) 7.559 25.051 ( -6.196 6.196 -3.017) 9.267 25.600 ( -0.570 0.570 -4.699) 4.768 25.714 ( 0.225 -0.225 -2.067) 2.092 26.775 ( 12.699 -12.699 9.744) 20.432 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.212 ( 0.000 -1.491 -11.778) 11.872 2.862 ( -0.000 1.518 5.179) 5.397 2.960 ( 0.000 -23.866 -16.296) 28.899 3.403 ( 0.000 -20.528 8.483) 22.211 3.921 ( -0.000 6.762 4.268) 7.996 4.001 ( 0.000 -5.169 -15.266) 16.117 4.198 ( -0.000 2.858 -6.486) 7.088 4.638 ( 0.000 -8.597 0.164) 8.599 4.850 ( 0.000 -4.418 -14.615) 15.268 5.293 ( -0.000 16.119 3.471) 16.489 5.732 ( 0.000 -1.531 2.187) 2.669 6.243 ( -0.000 4.753 -2.287) 5.274 6.546 ( 0.000 -4.143 0.386) 4.161 6.830 ( 0.000 -1.740 -4.646) 4.961 7.181 ( -0.000 1.626 1.809) 2.432 7.620 ( -0.000 1.234 6.369) 6.487 7.757 ( 0.000 -10.845 -7.015) 12.916 8.751 ( -0.000 9.711 3.639) 10.371 8.783 ( -0.000 9.014 8.417) 12.333 9.162 ( -0.000 2.486 7.941) 8.321 10.443 ( 0.000 -0.121 -0.958) 0.965 10.637 ( 0.000 -10.619 0.381) 10.626 11.678 ( -0.000 7.159 1.932) 7.415 12.167 ( 0.000 -1.056 -0.938) 1.413 12.195 ( 0.000 -5.041 -5.236) 7.268 13.250 ( -0.000 2.798 4.088) 4.954 15.032 ( -0.000 6.087 0.257) 6.093 15.664 ( -0.000 1.404 4.609) 4.818 22.709 ( -0.000 -0.083 0.968) 0.971 23.044 ( 0.000 -13.536 8.060) 15.754 23.705 ( -0.000 3.898 -8.356) 9.221 23.733 ( 0.000 0.425 -1.813) 1.862 24.864 ( 0.000 -0.789 -0.480) 0.924 25.509 ( 0.000 -2.479 1.881) 3.112 25.689 ( -0.000 1.191 1.722) 2.094 27.215 ( -0.000 7.898 -0.980) 7.959 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.421 ( 10.912 -10.912 -16.688) 22.729 2.475 ( 13.371 -13.371 -15.035) 24.158 2.996 ( 3.504 -3.504 6.952) 8.537 3.064 ( 6.201 -6.201 8.194) 12.002 3.932 ( 4.844 -4.844 -19.250) 20.433 4.022 ( -4.370 4.370 5.916) 8.555 4.251 ( -1.422 1.422 -10.919) 11.103 4.536 ( 6.391 -6.391 1.021) 9.096 4.783 ( 3.769 -3.769 -19.882) 20.584 5.509 ( -8.358 8.358 3.107) 12.221 5.667 ( -1.421 1.421 3.322) 3.883 6.303 ( -2.098 2.098 -2.761) 4.053 6.511 ( 4.075 -4.075 0.491) 5.784 6.785 ( -1.142 1.142 -6.153) 6.361 7.290 ( -0.773 0.773 6.553) 6.644 7.484 ( 0.149 -0.149 -3.858) 3.864 7.713 ( 5.148 -5.148 2.797) 7.798 8.833 ( -6.577 6.577 6.524) 11.361 8.906 ( -3.065 3.065 3.760) 5.738 9.190 ( -2.885 2.885 12.446) 13.097 10.423 ( -0.618 0.618 -1.256) 1.530 10.529 ( 4.256 -4.256 -0.540) 6.043 11.759 ( 0.069 -0.069 0.878) 0.884 12.140 ( 0.080 -0.080 -2.273) 2.275 12.157 ( 2.244 -2.244 -3.874) 5.008 13.280 ( -1.778 1.778 4.735) 5.361 15.115 ( -3.478 3.478 2.213) 5.393 15.668 ( -2.623 2.623 5.597) 6.714 22.708 ( -0.034 0.034 0.498) 0.500 22.877 ( 6.853 -6.853 6.548) 11.696 23.637 ( -4.240 4.240 -5.778) 8.328 23.865 ( 5.483 -5.483 -2.998) 8.314 24.862 ( 1.086 -1.086 -0.778) 1.721 25.477 ( 1.187 -1.187 2.051) 2.650 25.702 ( -0.815 0.815 1.628) 1.994 27.297 ( -6.713 6.713 -0.470) 9.505 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.056 ( -5.370 17.701 13.262) 22.760 3.160 ( 4.421 21.411 -10.002) 24.042 3.486 ( -9.848 6.769 5.188) 13.028 3.624 ( -3.728 -2.074 -4.645) 6.306 3.986 ( -13.898 2.014 -0.060) 14.043 4.034 ( -0.033 -1.676 3.471) 3.855 4.326 ( 5.275 4.174 0.799) 6.774 4.733 ( 6.408 -8.221 -3.490) 10.992 4.922 ( 0.779 1.590 -0.916) 1.994 4.996 ( -0.537 2.204 6.026) 6.439 5.634 ( -1.826 -0.519 -1.043) 2.166 6.082 ( 3.371 -4.848 0.657) 5.942 6.794 ( -3.055 5.757 0.034) 6.518 6.898 ( -2.913 5.480 0.973) 6.281 7.251 ( 1.700 1.485 -2.035) 3.039 7.571 ( -4.382 -0.193 3.472) 5.594 7.900 ( 2.755 -1.907 2.420) 4.133 8.225 ( 4.664 -15.585 -5.008) 17.021 8.643 ( 3.518 2.306 -1.297) 4.402 8.996 ( 1.377 -5.863 -2.084) 6.373 10.430 ( -0.584 2.058 0.135) 2.143 10.781 ( -2.091 -4.239 0.303) 4.736 11.675 ( 1.437 6.512 -3.056) 7.335 12.103 ( 0.428 -3.978 1.688) 4.343 12.504 ( -4.269 8.882 2.298) 10.119 13.090 ( 2.619 -5.268 -1.852) 6.168 14.976 ( 0.652 2.475 1.530) 2.982 15.422 ( 2.170 -8.632 -1.838) 9.088 22.703 ( -0.035 0.651 0.525) 0.837 23.011 ( 1.006 -8.872 -3.065) 9.441 23.690 ( -3.680 9.369 1.368) 10.158 24.129 ( 0.435 3.010 1.868) 3.569 25.172 ( -4.887 16.328 0.147) 17.045 25.561 ( -1.446 0.323 -0.954) 1.762 25.646 ( 0.536 -0.636 -2.165) 2.320 26.679 ( 6.923 -17.817 1.784) 19.198 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.773 ( 0.000 -2.918 -23.139) 23.323 2.035 ( 0.000 -24.810 -21.653) 32.930 3.072 ( -0.000 2.415 7.433) 7.815 3.232 ( 0.000 -10.790 7.227) 12.987 3.490 ( 0.000 -10.580 -15.642) 18.884 3.934 ( 0.000 -0.773 -31.738) 31.747 4.140 ( 0.000 -2.016 -15.175) 15.309 4.141 ( -0.000 0.678 -1.504) 1.650 4.475 ( 0.000 -8.834 -3.970) 9.685 5.643 ( -0.000 9.184 2.460) 9.507 5.747 ( 0.000 -0.338 0.411) 0.532 6.243 ( -0.000 1.993 -4.515) 4.935 6.624 ( -0.000 -2.417 15.217) 15.408 6.657 ( 0.000 -2.764 -7.003) 7.528 7.316 ( -0.000 7.824 -0.835) 7.869 7.476 ( 0.000 -4.938 -3.818) 6.241 7.890 ( -0.000 1.630 17.046) 17.123 8.967 ( -0.000 4.981 1.821) 5.303 8.984 ( -0.000 2.688 1.307) 2.989 9.497 ( -0.000 6.167 12.219) 13.687 10.288 ( 0.000 -0.710 -12.395) 12.415 10.365 ( 0.000 -8.311 -8.814) 12.114 11.764 ( 0.000 -4.644 2.107) 5.100 12.164 ( -0.000 3.521 5.660) 6.666 12.216 ( -0.000 -1.070 7.405) 7.482 13.462 ( -0.000 2.017 11.306) 11.485 15.166 ( -0.000 10.501 -2.978) 10.915 15.710 ( -0.000 2.253 -4.711) 5.222 22.714 ( 0.000 0.216 -0.746) 0.776 22.883 ( 0.000 -14.655 4.468) 15.321 23.678 ( -0.000 3.062 -1.735) 3.519 23.711 ( 0.000 -0.189 -0.316) 0.368 24.898 ( -0.000 -0.791 5.626) 5.682 25.544 ( -0.000 -1.525 5.988) 6.179 25.738 ( -0.000 0.533 0.855) 1.008 27.313 ( -0.000 8.005 -5.960) 9.979 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.768 ( 8.179 21.398 -14.568) 27.148 3.218 ( 10.316 15.123 -6.658) 19.480 3.465 ( 2.426 11.524 4.396) 12.571 3.655 ( -1.448 -2.349 -0.775) 2.867 4.003 ( 14.387 3.630 2.804) 15.101 4.024 ( 4.381 0.335 0.819) 4.469 4.366 ( 0.388 4.585 5.279) 7.003 4.643 ( 6.331 4.161 -24.098) 25.261 4.836 ( -11.672 -9.269 5.643) 15.937 4.869 ( 1.812 1.364 -7.210) 7.558 5.639 ( -0.216 -1.579 -0.594) 1.701 6.037 ( -2.394 -5.121 -3.501) 6.649 6.877 ( 1.989 5.279 7.391) 9.298 6.900 ( 5.100 6.151 0.602) 8.013 7.266 ( -3.830 2.479 -1.302) 4.744 7.506 ( 7.878 -4.711 -3.769) 9.923 7.835 ( -1.254 -0.483 -3.313) 3.575 8.320 ( -9.489 -13.868 3.441) 17.152 8.651 ( -5.220 0.712 -0.008) 5.268 9.040 ( -5.669 -6.572 2.422) 9.011 10.363 ( 1.319 4.053 -6.124) 7.461 10.779 ( 2.676 -4.241 0.795) 5.077 11.755 ( -7.203 6.309 4.311) 10.501 12.135 ( 2.254 -6.376 4.339) 8.035 12.496 ( 7.942 9.754 1.582) 12.678 13.196 ( -5.264 -5.566 8.504) 11.446 14.857 ( 1.876 2.403 -10.111) 10.561 15.369 ( -4.949 -8.250 -6.962) 11.876 22.687 ( 0.668 0.527 -0.949) 1.274 23.031 ( -5.784 -9.092 -0.713) 10.800 23.795 ( 5.490 10.356 11.369) 16.330 24.161 ( 3.639 4.184 4.667) 7.248 25.168 ( 3.900 12.713 0.304) 13.301 25.599 ( -0.624 0.843 2.799) 2.989 25.684 ( -3.560 0.931 1.142) 3.853 26.584 ( -3.544 -18.237 -7.658) 20.094 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.265 ( -2.192 2.192 -3.725) 4.846 3.282 ( -1.767 1.767 -9.841) 10.153 3.662 ( -8.632 8.632 -1.738) 12.331 3.746 ( -2.524 2.524 1.791) 3.993 4.059 ( -11.449 11.449 -0.198) 16.193 4.173 ( -1.310 1.310 11.545) 11.693 4.414 ( 4.324 -4.324 3.343) 6.970 4.478 ( 9.516 -9.516 3.137) 13.819 4.821 ( 0.511 -0.511 -9.285) 9.313 4.884 ( 2.308 -2.308 -14.781) 15.137 5.657 ( -5.287 5.287 -3.318) 8.181 5.921 ( 6.648 -6.648 -3.587) 10.063 6.965 ( -4.102 4.102 4.511) 7.348 7.054 ( -1.952 1.952 3.616) 4.549 7.250 ( -4.609 4.609 -3.394) 7.349 7.640 ( 8.834 -8.834 -3.557) 12.989 7.766 ( -0.540 0.540 -1.400) 1.595 7.953 ( 4.878 -4.878 3.536) 7.752 8.684 ( -3.809 3.809 -1.153) 5.508 8.846 ( 3.269 -3.269 -1.673) 4.917 10.474 ( -4.493 4.493 -2.118) 6.698 10.681 ( 4.076 -4.076 -0.948) 5.842 11.779 ( -6.602 6.602 0.696) 9.363 12.073 ( 6.079 -6.079 3.685) 9.353 12.774 ( -6.065 6.065 6.886) 10.999 12.997 ( 4.662 -4.662 4.628) 8.055 14.995 ( -2.226 2.226 -6.174) 6.930 15.141 ( 4.477 -4.477 -9.746) 11.622 22.744 ( -1.220 1.220 0.480) 1.791 22.825 ( 2.428 -2.428 -2.351) 4.161 23.973 ( -6.728 6.728 9.037) 13.122 24.225 ( 4.407 -4.407 10.205) 11.957 25.526 ( -12.097 12.097 -6.856) 18.431 25.547 ( -0.774 0.774 -0.773) 1.340 25.605 ( -4.329 4.329 3.107) 6.865 26.288 ( 16.860 -16.860 -2.752) 24.002 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( 0.000 -0.000 -27.763) 27.763 1.219 ( 0.000 -0.000 -27.763) 27.763 2.768 ( 0.000 -0.000 -62.454) 62.454 3.009 ( 0.000 -0.000 -14.245) 14.245 3.267 ( -0.000 0.000 5.621) 5.621 3.267 ( -0.000 0.000 5.621) 5.621 4.166 ( 0.000 -0.000 -13.782) 13.782 4.218 ( -0.000 0.000 9.036) 9.036 4.218 ( -0.000 0.000 9.036) 9.036 5.707 ( 0.000 -0.000 -4.440) 4.440 5.707 ( 0.000 -0.000 -4.440) 4.440 6.167 ( 0.000 -0.000 -4.390) 4.390 6.482 ( 0.000 -0.000 -6.172) 6.172 7.002 ( -0.000 0.000 20.906) 20.906 7.378 ( 0.000 -0.000 -1.944) 1.944 7.378 ( 0.000 -0.000 -1.944) 1.944 8.337 ( -0.000 0.000 19.014) 19.014 9.014 ( 0.000 -0.000 -0.548) 0.548 9.014 ( 0.000 -0.000 -0.548) 0.548 9.791 ( -0.000 0.000 9.115) 9.115 9.986 ( 0.000 -0.000 -14.699) 14.699 9.986 ( 0.000 -0.000 -14.699) 14.699 11.730 ( -0.000 0.000 1.511) 1.511 12.381 ( -0.000 0.000 8.997) 8.997 12.381 ( -0.000 0.000 8.997) 8.997 13.778 ( -0.000 0.000 17.588) 17.588 15.306 ( 0.000 -0.000 -0.305) 0.305 15.547 ( 0.000 -0.000 -13.899) 13.899 22.687 ( 0.000 -0.000 -2.048) 2.048 22.687 ( 0.000 -0.000 -2.048) 2.048 23.718 ( -0.000 0.000 1.126) 1.126 23.718 ( -0.000 0.000 1.126) 1.126 25.054 ( -0.000 0.000 10.205) 10.205 25.689 ( -0.000 0.000 9.599) 9.599 25.733 ( 0.000 -0.000 -2.030) 2.030 27.275 ( 0.000 -0.000 -7.975) 7.975 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.214 ( 16.645 16.645 -15.893) 28.403 2.597 ( 22.030 22.030 -13.190) 33.832 3.364 ( 11.358 11.358 -12.738) 20.501 3.676 ( -3.156 -3.156 0.286) 4.472 3.713 ( 14.836 14.836 -13.000) 24.682 3.842 ( 6.604 6.604 1.061) 9.400 3.977 ( 8.531 8.531 -11.969) 16.994 4.461 ( 5.152 5.152 13.534) 15.370 4.670 ( 4.135 4.135 -3.425) 6.777 5.227 ( -11.430 -11.430 2.506) 16.358 5.669 ( -3.147 -3.147 1.159) 4.599 6.029 ( -3.924 -3.924 -4.203) 6.962 6.761 ( 6.158 6.158 -0.621) 8.731 7.032 ( 1.181 1.181 10.823) 10.951 7.268 ( 0.772 0.772 -6.426) 6.518 7.286 ( -1.108 -1.108 -5.097) 5.333 7.773 ( -3.151 -3.151 -8.696) 9.771 8.595 ( -10.883 -10.883 0.291) 15.394 8.772 ( -5.588 -5.588 0.288) 7.908 9.303 ( -9.000 -9.000 6.216) 14.164 10.135 ( 4.256 4.256 -9.902) 11.587 10.778 ( 4.717 4.717 9.112) 11.293 12.019 ( -6.409 -6.409 2.577) 9.423 12.231 ( -3.539 -3.539 6.232) 7.993 12.326 ( 11.643 11.643 3.247) 16.783 13.564 ( -5.501 -5.501 15.578) 17.412 14.532 ( -0.057 -0.057 -19.841) 19.841 15.286 ( -6.105 -6.105 -13.676) 16.173 22.657 ( 0.055 0.055 -1.212) 1.214 23.171 ( -8.475 -8.475 -0.749) 12.009 23.964 ( 12.335 12.335 24.461) 30.044 24.116 ( 7.399 7.399 2.124) 10.677 25.151 ( 3.229 3.229 6.953) 8.319 25.710 ( -0.954 -0.954 5.810) 5.964 25.728 ( 0.305 0.305 -1.003) 1.092 26.498 ( -12.232 -12.232 -17.948) 24.928 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.856 ( 13.822 13.822 -11.047) 22.453 3.318 ( -3.794 -3.794 -12.204) 13.331 3.466 ( 10.768 10.768 -1.684) 15.322 3.821 ( 4.912 4.912 0.592) 6.971 4.080 ( 3.029 3.029 -6.281) 7.602 4.209 ( 6.587 6.587 2.015) 9.530 4.297 ( 10.296 10.296 -12.625) 19.272 4.646 ( 1.519 1.519 13.633) 13.801 4.685 ( -12.911 -12.911 6.124) 19.258 4.719 ( -2.424 -2.424 -3.367) 4.805 5.597 ( 1.968 1.968 -4.971) 5.697 5.811 ( -6.337 -6.337 -5.431) 10.479 7.047 ( 5.148 5.148 -1.013) 7.350 7.078 ( 0.943 0.943 3.461) 3.710 7.264 ( 0.325 0.325 -4.669) 4.691 7.291 ( 0.816 0.816 -6.708) 6.806 7.771 ( 2.740 2.740 -4.647) 6.051 8.087 ( -12.066 -12.066 1.066) 17.097 8.673 ( 2.102 2.102 -0.001) 2.973 8.924 ( -8.682 -8.682 2.003) 12.440 10.390 ( 7.828 7.828 -4.046) 11.787 10.720 ( -6.592 -6.592 3.288) 9.885 11.909 ( 1.646 1.646 0.477) 2.376 12.060 ( -4.482 -4.482 3.536) 7.258 12.830 ( 11.819 11.819 8.670) 18.830 13.265 ( -8.956 -8.956 12.745) 17.967 14.690 ( 6.424 6.424 -14.367) 16.998 14.994 ( -7.657 -7.657 -13.317) 17.164 22.702 ( 2.374 2.374 -0.486) 3.392 22.869 ( -5.773 -5.773 -0.289) 8.170 24.310 ( 4.565 4.565 19.228) 20.282 24.348 ( 2.733 2.733 9.980) 10.703 25.371 ( 7.192 7.192 -1.032) 10.224 25.624 ( -3.682 -3.682 0.628) 5.245 25.775 ( 2.460 2.460 -1.444) 3.768 26.021 ( -9.883 -9.883 -11.105) 17.851 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( -0.000 17.129 0.000) 17.129 1.373 ( -0.000 30.651 0.000) 30.651 2.300 ( -0.000 49.859 0.000) 49.859 3.228 ( -0.000 18.617 0.000) 18.617 3.524 ( -0.000 8.894 0.000) 8.894 3.694 ( 0.000 -3.652 -0.000) 3.652 3.768 ( -0.000 15.583 0.000) 15.583 4.691 ( 0.000 -1.874 -0.000) 1.874 4.838 ( -0.000 9.511 0.000) 9.511 5.401 ( 0.000 -1.987 -0.000) 1.987 6.019 ( 0.000 -2.375 -0.000) 2.375 6.187 ( 0.000 -15.352 -0.000) 15.352 6.581 ( -0.000 10.516 0.000) 10.516 6.705 ( -0.000 2.357 0.000) 2.357 7.220 ( 0.000 -2.014 -0.000) 2.014 7.361 ( -0.000 1.240 0.000) 1.240 7.372 ( 0.000 -4.826 -0.000) 4.826 8.783 ( 0.000 -14.158 -0.000) 14.158 8.900 ( 0.000 -4.469 -0.000) 4.469 9.679 ( -0.000 1.818 0.000) 1.818 9.705 ( 0.000 -12.466 -0.000) 12.466 11.575 ( -0.000 11.088 0.000) 11.088 11.797 ( 0.000 -26.274 -0.000) 26.274 12.161 ( -0.000 15.320 0.000) 15.320 12.628 ( -0.000 1.490 0.000) 1.490 13.602 ( -0.000 11.339 0.000) 11.339 14.354 ( 0.000 -6.486 -0.000) 6.486 14.810 ( 0.000 -3.800 -0.000) 3.800 22.614 ( 0.000 -0.661 -0.000) 0.661 23.481 ( 0.000 -10.428 -0.000) 10.428 23.786 ( -0.000 1.504 0.000) 1.504 25.037 ( -0.000 15.744 0.000) 15.744 25.175 ( 0.000 -13.349 -0.000) 13.349 25.502 ( -0.000 0.204 0.000) 0.204 25.901 ( 0.000 -2.213 -0.000) 2.213 26.085 ( -0.000 2.640 0.000) 2.640 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.606 ( 41.054 10.591 0.000) 42.398 2.051 ( 7.930 24.207 0.000) 25.473 3.195 ( 0.876 27.673 0.000) 27.687 3.596 ( 10.417 6.666 0.000) 12.367 3.601 ( -3.802 4.844 0.000) 6.158 3.928 ( 4.300 17.874 0.000) 18.384 4.038 ( 2.058 4.648 0.000) 5.083 4.644 ( 4.481 -1.865 0.000) 4.854 5.090 ( 0.836 12.980 0.000) 13.006 5.243 ( -9.429 -3.826 -0.000) 10.175 5.762 ( -4.773 -16.624 -0.000) 17.296 5.940 ( -3.198 -4.132 -0.000) 5.225 6.795 ( 1.617 4.464 0.000) 4.748 6.905 ( 6.068 10.704 0.000) 12.305 7.223 ( -2.953 4.133 0.000) 5.080 7.241 ( -2.452 -4.859 -0.000) 5.443 7.402 ( 1.193 4.323 0.000) 4.485 8.457 ( -3.059 -13.000 -0.000) 13.355 8.743 ( -3.799 -6.749 -0.000) 7.745 9.347 ( -5.179 -15.941 -0.000) 16.761 9.805 ( 7.881 3.092 0.000) 8.465 11.209 ( -3.204 -26.007 -0.000) 26.204 11.814 ( -2.185 14.553 0.000) 14.716 12.556 ( -9.026 1.502 -0.000) 9.150 12.589 ( 9.137 15.644 0.000) 18.117 13.840 ( 5.831 1.168 0.000) 5.947 14.178 ( -4.113 -3.283 -0.000) 5.262 14.688 ( -2.514 -5.234 -0.000) 5.806 22.611 ( 1.212 -0.274 0.000) 1.242 23.157 ( -7.216 -9.660 -0.000) 12.058 23.981 ( 13.020 1.326 0.000) 13.087 24.941 ( 6.262 -17.625 -0.000) 18.704 25.362 ( -0.461 14.157 0.000) 14.165 25.531 ( 0.447 3.188 0.000) 3.219 25.813 ( -2.205 -3.545 -0.000) 4.175 26.035 ( -10.276 4.550 0.000) 11.239 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.638 ( 36.277 6.369 0.000) 36.832 2.644 ( 8.080 16.058 0.000) 17.976 3.179 ( -4.391 -6.508 -0.000) 7.851 3.609 ( -3.486 -28.898 -0.000) 29.107 3.971 ( 12.155 1.451 0.000) 12.241 3.975 ( 1.231 14.915 0.000) 14.966 4.476 ( 2.652 18.008 0.000) 18.203 4.879 ( -14.397 -5.680 -0.000) 15.477 4.920 ( 7.851 11.053 0.000) 13.558 5.327 ( -8.294 -12.033 -0.000) 14.615 5.388 ( 1.574 13.777 0.000) 13.866 5.713 ( -9.781 -4.683 -0.000) 10.844 6.932 ( 2.780 4.039 0.000) 4.903 7.075 ( -3.131 -3.454 -0.000) 4.662 7.179 ( 0.293 5.853 0.000) 5.860 7.228 ( -4.492 4.221 0.000) 6.163 7.672 ( 6.296 12.984 0.000) 14.430 8.101 ( -10.901 -8.847 -0.000) 14.039 8.612 ( 4.738 -1.712 0.000) 5.038 8.892 ( -5.852 -14.904 -0.000) 16.012 10.133 ( 16.265 4.037 0.000) 16.758 10.624 ( -4.202 -22.399 -0.000) 22.790 12.084 ( -1.642 14.989 0.000) 15.079 12.350 ( -13.154 1.288 -0.000) 13.217 13.135 ( 13.858 12.907 0.000) 18.937 13.645 ( -6.938 -14.056 -0.000) 15.675 14.267 ( 4.567 6.592 0.000) 8.019 14.497 ( -4.599 -5.871 -0.000) 7.458 22.673 ( 3.833 1.690 0.000) 4.189 22.853 ( -4.839 -7.047 -0.000) 8.548 24.319 ( 17.888 -0.520 0.000) 17.895 24.665 ( 4.130 -19.527 -0.000) 19.959 25.545 ( 2.535 3.457 0.000) 4.287 25.678 ( -2.756 -4.130 -0.000) 4.965 25.697 ( -3.647 13.970 0.000) 14.439 25.889 ( -13.848 5.748 -0.000) 14.994 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( -0.000 13.137 14.381) 19.478 2.178 ( -0.000 22.238 18.812) 29.128 3.390 ( -0.000 32.515 19.138) 37.729 3.429 ( -0.000 4.849 -5.218) 7.123 3.688 ( 0.000 -2.453 3.885) 4.595 3.879 ( -0.000 22.045 0.544) 22.052 4.025 ( -0.000 4.991 0.338) 5.002 4.592 ( 0.000 -1.998 -0.045) 1.998 4.773 ( -0.000 9.378 -19.604) 21.732 5.548 ( 0.000 -13.042 -18.354) 22.516 5.568 ( -0.000 0.596 11.144) 11.160 5.993 ( 0.000 -1.957 2.689) 3.326 6.828 ( -0.000 11.226 -0.246) 11.229 6.931 ( -0.000 -0.225 6.916) 6.920 7.209 ( 0.000 -3.046 -5.136) 5.971 7.412 ( -0.000 -0.263 14.069) 14.071 7.464 ( -0.000 4.404 6.514) 7.862 8.503 ( 0.000 -13.404 1.586) 13.498 8.785 ( 0.000 -7.294 -0.050) 7.294 9.349 ( 0.000 -14.883 -4.281) 15.487 9.830 ( -0.000 1.690 9.311) 9.463 11.120 ( 0.000 -11.454 -9.800) 15.074 11.833 ( -0.000 1.884 -2.169) 2.873 12.394 ( -0.000 14.332 -6.723) 15.830 12.603 ( 0.000 1.411 -5.484) 5.663 13.818 ( 0.000 -7.966 -7.506) 10.945 14.175 ( -0.000 5.337 10.454) 11.738 14.975 ( -0.000 -6.513 18.633) 19.738 22.615 ( 0.000 -0.847 1.579) 1.792 23.255 ( 0.000 -11.248 0.663) 11.267 23.809 ( -0.000 2.133 -1.490) 2.602 24.551 ( 0.000 2.999 -25.103) 25.281 25.303 ( 0.000 4.506 -11.276) 12.142 25.497 ( -0.000 -1.805 4.926) 5.247 25.801 ( 0.000 -3.919 -3.064) 4.974 26.435 ( -0.000 2.346 19.775) 19.913 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.898 ( 33.309 9.657 7.635) 35.511 2.643 ( 5.369 15.439 13.007) 20.889 3.412 ( -5.727 -8.199 5.637) 11.480 3.619 ( 7.667 -5.049 -4.219) 10.104 3.789 ( 1.604 -16.554 8.086) 18.493 4.007 ( 0.947 14.061 6.618) 15.569 4.383 ( 2.912 20.536 -3.243) 20.993 4.766 ( 3.534 12.423 -1.352) 12.987 4.972 ( 0.032 6.716 -15.766) 17.137 5.157 ( -9.678 -7.292 -11.599) 16.774 5.565 ( -2.221 -2.719 4.883) 6.014 5.945 ( -3.853 1.172 6.368) 7.534 6.944 ( 1.240 -0.161 2.353) 2.665 7.042 ( -0.004 5.860 -5.458) 8.008 7.160 ( -0.311 -0.594 0.990) 1.196 7.482 ( -3.400 10.728 9.823) 14.938 7.614 ( 2.582 7.122 5.508) 9.366 8.272 ( -1.907 -6.015 3.807) 7.370 8.566 ( -2.231 -9.572 -2.666) 10.183 8.995 ( -3.424 -14.652 0.199) 15.048 9.941 ( 7.131 2.400 6.879) 10.195 10.704 ( -1.637 -21.387 1.890) 21.532 12.015 ( -1.821 12.883 -10.297) 16.593 12.540 ( -7.064 1.794 -4.402) 8.514 12.762 ( 8.523 10.034 -9.998) 16.531 13.614 ( -2.592 -9.419 -10.307) 14.201 14.332 ( 2.648 7.031 13.020) 15.032 14.794 ( -3.639 -6.922 17.345) 19.026 22.620 ( 2.119 -0.101 1.215) 2.445 22.960 ( -4.651 -9.681 0.805) 10.770 23.975 ( 10.298 0.832 -2.976) 10.752 24.503 ( 5.081 -11.262 -7.893) 14.661 25.409 ( -0.665 4.226 -16.268) 16.822 25.531 ( -0.121 4.243 -1.763) 4.596 25.710 ( -1.656 -2.330 -2.000) 3.489 26.436 ( -8.028 6.741 18.455) 21.225 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.759 ( 12.171 -12.171 4.322) 17.747 2.860 ( 11.235 -11.235 -3.216) 16.211 2.937 ( 5.121 -5.121 13.788) 15.574 3.370 ( -0.302 0.302 11.700) 11.708 3.941 ( 5.804 -5.804 -6.230) 10.305 4.060 ( 4.893 -4.893 8.980) 11.337 4.776 ( -8.123 8.123 -5.830) 12.883 4.790 ( -6.522 6.522 -3.429) 9.840 5.032 ( -2.639 2.639 -13.051) 13.574 5.085 ( -4.802 4.802 -2.981) 7.417 5.455 ( -0.663 0.663 -2.892) 3.041 5.907 ( -5.978 5.978 10.768) 13.690 6.954 ( 1.623 -1.623 -1.994) 3.040 7.078 ( -1.569 1.569 -1.278) 2.561 7.164 ( -1.557 1.557 -0.406) 2.240 7.572 ( -7.459 7.459 14.501) 17.932 7.822 ( -1.598 1.598 -5.306) 5.767 8.108 ( -4.623 4.623 6.302) 9.081 8.492 ( 6.560 -6.560 -3.830) 10.037 8.722 ( 3.449 -3.449 5.528) 7.372 10.169 ( 5.638 -5.638 1.009) 8.037 10.329 ( 7.996 -7.996 7.975) 13.837 12.169 ( -7.666 7.666 -13.820) 17.564 12.445 ( -5.799 5.799 -0.521) 8.217 13.044 ( 4.791 -4.791 -16.570) 17.902 13.409 ( -0.439 0.439 -5.052) 5.090 14.546 ( 0.167 -0.167 11.872) 11.875 14.571 ( -0.522 0.522 17.999) 18.014 22.717 ( 1.705 -1.705 0.225) 2.422 22.727 ( 1.883 -1.883 1.367) 2.993 24.147 ( 6.013 -6.013 -8.385) 11.942 24.387 ( 10.708 -10.708 2.507) 15.349 25.451 ( -1.468 1.468 -16.351) 16.482 25.568 ( 0.574 -0.574 -1.694) 1.878 25.676 ( -4.453 4.453 -5.417) 8.307 26.417 ( -9.529 9.529 18.485) 22.876 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.792 ( -0.000 8.931 16.369) 18.647 2.938 ( -0.000 11.909 20.420) 23.639 3.279 ( 0.000 -0.424 -13.264) 13.270 3.580 ( 0.000 -12.972 0.806) 12.997 3.902 ( 0.000 -17.755 1.566) 17.824 4.258 ( -0.000 16.823 -5.210) 17.611 4.340 ( -0.000 13.288 24.705) 28.052 4.596 ( -0.000 8.384 -16.372) 18.394 4.745 ( -0.000 11.238 2.506) 11.514 5.035 ( 0.000 -5.314 -10.305) 11.594 5.686 ( 0.000 -3.242 3.640) 4.874 6.095 ( -0.000 4.206 4.422) 6.103 6.862 ( 0.000 -3.622 -7.212) 8.071 6.957 ( -0.000 5.228 -3.681) 6.394 7.183 ( -0.000 1.113 1.006) 1.500 7.608 ( -0.000 1.056 2.355) 2.581 7.829 ( -0.000 10.011 11.473) 15.227 8.378 ( -0.000 -2.354 5.841) 6.297 8.540 ( 0.000 -12.744 -3.269) 13.156 9.044 ( 0.000 -8.902 1.418) 9.015 10.090 ( -0.000 1.213 12.577) 12.635 10.772 ( 0.000 -16.496 3.163) 16.797 11.771 ( -0.000 9.694 -13.467) 16.593 12.471 ( 0.000 0.687 -9.350) 9.375 12.485 ( -0.000 6.499 -7.020) 9.566 13.413 ( 0.000 -5.599 -10.943) 12.292 14.611 ( -0.000 5.569 14.931) 15.936 15.211 ( -0.000 -5.904 17.850) 18.801 22.638 ( -0.000 -0.849 2.383) 2.530 23.058 ( 0.000 -11.463 3.183) 11.897 23.812 ( -0.000 2.142 -2.721) 3.463 24.175 ( 0.000 0.312 -16.370) 16.373 25.115 ( 0.000 2.274 -11.997) 12.211 25.533 ( 0.000 -0.883 0.777) 1.176 25.682 ( 0.000 -1.724 -2.032) 2.665 26.847 ( -0.000 5.172 12.866) 13.867 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.267 ( 26.851 6.430 11.368) 29.859 2.986 ( -2.737 -24.631 6.940) 25.736 3.203 ( 2.229 -1.281 15.502) 15.714 3.353 ( 5.524 -4.096 -8.388) 10.847 3.601 ( 3.351 -10.991 -10.301) 15.431 4.410 ( -0.280 -1.376 25.083) 25.122 4.611 ( 2.239 12.757 -8.642) 15.571 4.742 ( -0.742 4.958 -18.340) 19.013 4.864 ( -6.611 -0.300 -10.133) 12.103 5.120 ( 0.184 14.746 3.192) 15.088 5.544 ( -4.939 -4.549 3.326) 7.494 6.176 ( -3.156 5.757 5.498) 8.564 6.821 ( 3.120 -3.605 -6.431) 8.006 7.015 ( -2.402 2.704 -6.422) 7.371 7.203 ( 0.919 0.021 0.730) 1.174 7.674 ( 2.120 1.301 -4.743) 5.355 7.978 ( -0.214 7.208 6.313) 9.584 8.231 ( -6.988 -8.219 2.483) 11.070 8.480 ( 2.245 6.862 10.100) 12.415 8.855 ( -2.240 -6.361 6.658) 9.476 10.150 ( 3.618 0.921 9.677) 10.372 10.436 ( 1.129 -13.863 8.094) 16.092 11.966 ( -2.843 9.197 -15.406) 18.166 12.445 ( -2.702 0.986 -8.112) 8.607 12.613 ( 5.605 -1.442 -12.303) 13.596 13.314 ( -2.064 -1.086 -7.038) 7.415 14.749 ( 2.135 4.217 12.750) 13.598 15.063 ( -3.931 -2.842 20.455) 21.022 22.655 ( 2.979 0.208 1.963) 3.574 22.807 ( -2.128 -8.250 2.862) 8.988 23.890 ( 2.879 0.394 -6.465) 7.088 24.174 ( 7.607 -7.888 -5.345) 12.192 25.158 ( -0.745 2.011 -13.844) 14.009 25.521 ( 0.367 -0.903 -1.642) 1.910 25.667 ( -1.543 1.650 -1.927) 2.969 26.905 ( -6.519 7.580 12.566) 16.058 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.220 ( -0.000 4.556 9.682) 10.700 2.954 ( 0.000 -1.615 -13.186) 13.284 3.176 ( 0.000 -27.392 4.990) 27.843 3.301 ( 0.000 -12.201 -8.244) 14.725 3.662 ( -0.000 -0.339 18.863) 18.866 4.333 ( 0.000 4.927 -16.146) 16.881 4.386 ( 0.000 5.021 -12.761) 13.713 4.712 ( 0.000 -3.107 -8.483) 9.034 4.873 ( -0.000 -0.938 13.061) 13.095 5.210 ( -0.000 16.108 4.770) 16.799 5.677 ( 0.000 -2.879 3.220) 4.320 6.263 ( -0.000 5.665 0.609) 5.698 6.628 ( 0.000 -4.001 -7.108) 8.157 6.930 ( 0.000 1.490 -5.376) 5.579 7.166 ( 0.000 -1.109 -0.980) 1.480 7.581 ( 0.000 -0.079 -1.621) 1.623 7.900 ( 0.000 -10.406 -6.774) 12.417 8.557 ( -0.000 7.974 13.292) 15.500 8.636 ( -0.000 8.877 7.824) 11.833 9.018 ( -0.000 -2.741 6.640) 7.184 10.344 ( -0.000 0.402 9.628) 9.636 10.569 ( 0.000 -11.777 5.984) 13.210 11.739 ( -0.000 8.329 -8.128) 11.638 12.278 ( 0.000 -0.421 -9.020) 9.030 12.343 ( 0.000 -3.203 -9.033) 9.584 13.235 ( 0.000 1.006 -2.402) 2.604 14.945 ( -0.000 4.412 7.955) 9.097 15.470 ( -0.000 -0.867 14.339) 14.365 22.673 ( -0.000 -0.517 2.387) 2.443 22.912 ( 0.000 -10.773 5.108) 11.922 23.787 ( 0.000 1.352 -3.308) 3.574 23.898 ( 0.000 -0.702 -10.277) 10.301 24.943 ( 0.000 0.500 -7.462) 7.479 25.495 ( 0.000 -2.200 -0.387) 2.233 25.666 ( -0.000 1.223 0.337) 1.269 27.166 ( -0.000 7.177 5.899) 9.290 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.559 ( 10.680 -10.680 5.274) 15.998 2.573 ( 11.068 -11.068 6.535) 16.961 3.012 ( 3.732 -3.732 -11.174) 12.358 3.088 ( 7.310 -7.310 -12.098) 15.913 3.691 ( -0.938 0.938 23.433) 23.471 4.355 ( 0.753 -0.753 -22.284) 22.310 4.517 ( -3.246 3.246 -14.738) 15.436 4.638 ( 1.352 -1.352 -9.764) 9.949 4.858 ( 1.052 -1.052 12.443) 12.532 5.443 ( -7.424 7.424 3.650) 11.115 5.585 ( -1.144 1.144 4.743) 5.011 6.329 ( -2.736 2.736 0.458) 3.896 6.594 ( 3.923 -3.923 -7.141) 9.043 6.922 ( -3.026 3.026 -7.565) 8.691 7.191 ( 1.234 -1.234 1.444) 2.265 7.572 ( 0.371 -0.371 -5.051) 5.078 7.759 ( 6.822 -6.822 -5.683) 11.197 8.624 ( -8.250 8.250 14.157) 18.345 8.794 ( -2.894 2.894 7.538) 8.577 8.958 ( 0.490 -0.490 10.396) 10.419 10.343 ( -0.280 0.280 8.029) 8.038 10.440 ( 4.343 -4.343 8.527) 10.508 11.834 ( -2.688 2.688 -8.932) 9.707 12.268 ( 0.045 -0.045 -9.242) 9.243 12.310 ( 2.977 -2.977 -10.472) 11.287 13.246 ( -1.335 1.335 -1.196) 2.235 15.003 ( -1.164 1.164 8.472) 8.630 15.450 ( -1.950 1.950 15.741) 15.980 22.687 ( 0.927 -0.927 1.508) 1.999 22.759 ( 3.961 -3.961 5.072) 7.557 23.767 ( -1.910 1.910 -6.714) 7.237 23.942 ( 5.846 -5.846 -4.235) 9.289 24.953 ( -0.176 0.176 -8.327) 8.331 25.470 ( 0.851 -0.851 -0.976) 1.549 25.681 ( -1.127 1.127 0.191) 1.605 27.238 ( -5.678 5.678 6.320) 10.219 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.183 ( 0.000 -1.135 -16.042) 16.082 2.434 ( 0.000 -22.895 -16.948) 28.485 2.900 ( -0.000 1.888 7.178) 7.422 3.057 ( 0.000 -12.263 8.317) 14.817 3.874 ( 0.000 -5.667 -21.559) 22.291 4.073 ( -0.000 7.614 6.699) 10.141 4.273 ( 0.000 3.347 -10.684) 11.196 4.453 ( 0.000 -8.862 -1.952) 9.074 4.743 ( 0.000 -4.873 -21.506) 22.051 5.579 ( -0.000 10.768 3.598) 11.354 5.708 ( -0.000 -0.761 3.106) 3.198 6.323 ( -0.000 2.497 -3.112) 3.990 6.460 ( 0.000 -3.895 0.744) 3.965 6.808 ( 0.000 -0.158 -7.916) 7.917 7.273 ( -0.000 7.254 6.280) 9.595 7.562 ( 0.000 -7.324 -4.842) 8.780 7.598 ( 0.000 -3.909 7.690) 8.627 8.913 ( -0.000 5.216 3.992) 6.568 8.923 ( -0.000 4.218 5.298) 6.772 9.224 ( -0.000 3.040 14.234) 14.555 10.441 ( 0.000 -0.114 -1.504) 1.508 10.479 ( 0.000 -4.382 -0.974) 4.489 11.746 ( 0.000 -0.266 -1.317) 1.343 12.134 ( 0.000 -0.633 -3.266) 3.327 12.145 ( 0.000 -0.883 -1.398) 1.654 13.299 ( -0.000 1.672 4.906) 5.183 15.152 ( -0.000 4.688 4.044) 6.192 15.700 ( -0.000 1.777 5.887) 6.149 22.707 ( -0.000 -0.066 1.391) 1.393 22.803 ( 0.000 -8.865 3.741) 9.622 23.741 ( 0.000 0.340 -2.624) 2.646 23.744 ( 0.000 0.432 -4.598) 4.619 24.851 ( 0.000 -0.429 -1.269) 1.339 25.465 ( 0.000 -1.536 1.866) 2.417 25.711 ( -0.000 0.863 1.466) 1.701 27.371 ( -0.000 6.180 0.263) 6.186 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.256 ( -6.459 6.459 5.092) 10.458 3.451 ( 1.955 -1.955 -5.362) 6.033 3.657 ( -7.375 7.375 4.861) 11.506 3.713 ( -8.428 8.428 -3.131) 12.323 4.021 ( -2.735 2.735 2.383) 4.543 4.064 ( -8.963 8.963 -0.332) 12.680 4.375 ( 3.067 -3.067 0.370) 4.353 4.467 ( 13.397 -13.397 -2.168) 19.070 4.964 ( -1.781 1.781 -2.233) 3.366 5.012 ( 0.478 -0.478 3.940) 3.998 5.698 ( -5.116 5.116 -0.552) 7.256 5.953 ( 6.249 -6.249 0.420) 8.848 6.906 ( -4.402 4.402 0.038) 6.226 7.003 ( -1.788 1.788 0.283) 2.544 7.316 ( -5.527 5.527 -2.545) 8.221 7.574 ( -0.726 0.726 6.314) 6.397 7.873 ( 3.526 -3.526 3.567) 6.131 7.894 ( 10.742 -10.742 -7.695) 17.029 8.700 ( -2.782 2.782 -0.020) 3.935 8.876 ( 4.686 -4.686 -1.191) 6.734 10.500 ( -3.708 3.708 -0.034) 5.244 10.686 ( 4.145 -4.145 0.264) 5.868 11.802 ( -4.981 4.981 -2.667) 7.531 12.010 ( 4.158 -4.158 2.020) 6.217 12.687 ( -7.466 7.466 1.678) 10.691 12.965 ( 5.832 -5.832 -1.507) 8.385 15.044 ( -3.483 3.483 1.505) 5.151 15.257 ( 6.182 -6.182 -1.528) 8.875 22.732 ( -1.804 1.804 0.739) 2.656 22.867 ( 4.608 -4.608 -1.443) 6.675 23.877 ( -7.230 7.230 -0.199) 10.226 24.108 ( 3.416 -3.416 1.198) 4.977 25.517 ( -10.536 10.536 4.560) 15.583 25.570 ( -0.743 0.743 -1.365) 1.722 25.666 ( -5.283 5.283 -5.867) 9.500 26.293 ( 16.550 -16.550 2.175) 23.507 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.742 ( 0.000 -0.000 -23.904) 23.904 1.742 ( 0.000 -0.000 -23.904) 23.904 3.115 ( -0.000 0.000 9.215) 9.215 3.115 ( -0.000 0.000 9.215) 9.215 3.357 ( 0.000 -0.000 -20.048) 20.048 3.911 ( 0.000 -0.000 -49.319) 49.319 4.151 ( 0.000 -0.000 -2.731) 2.731 4.151 ( 0.000 -0.000 -2.731) 2.731 4.360 ( 0.000 -0.000 -2.734) 2.734 5.743 ( -0.000 0.000 0.521) 0.521 5.743 ( -0.000 0.000 0.521) 0.521 6.262 ( 0.000 -0.000 -4.739) 4.739 6.594 ( -0.000 0.000 16.781) 16.781 6.630 ( 0.000 -0.000 -8.276) 8.276 7.423 ( 0.000 -0.000 -2.503) 2.503 7.423 ( 0.000 -0.000 -2.503) 2.503 7.893 ( -0.000 0.000 23.923) 23.923 9.011 ( -0.000 0.000 1.010) 1.010 9.011 ( -0.000 0.000 1.010) 1.010 9.564 ( -0.000 0.000 13.224) 13.224 10.280 ( 0.000 -0.000 -12.858) 12.858 10.280 ( 0.000 -0.000 -12.858) 12.858 11.705 ( -0.000 0.000 0.510) 0.510 12.204 ( -0.000 0.000 7.379) 7.379 12.204 ( -0.000 0.000 7.379) 7.379 13.483 ( -0.000 0.000 11.469) 11.469 15.289 ( -0.000 0.000 2.328) 2.328 15.737 ( 0.000 -0.000 -4.571) 4.571 22.716 ( 0.000 -0.000 -0.620) 0.620 22.716 ( 0.000 -0.000 -0.620) 0.620 23.709 ( 0.000 -0.000 -0.559) 0.559 23.709 ( 0.000 -0.000 -0.559) 0.559 24.889 ( -0.000 0.000 5.587) 5.587 25.526 ( -0.000 0.000 6.077) 6.077 25.744 ( -0.000 0.000 0.652) 0.652 27.404 ( 0.000 -0.000 -4.344) 4.344 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.082 ( 11.048 11.048 -10.849) 19.022 3.462 ( -6.193 -6.193 -2.853) 9.211 3.564 ( 11.794 11.794 -6.003) 17.727 3.778 ( 5.948 5.948 3.058) 8.950 4.055 ( 4.741 4.741 3.922) 7.768 4.115 ( 9.257 9.257 5.069) 14.038 4.414 ( -2.358 -2.358 4.592) 5.675 4.551 ( -14.742 -14.742 5.782) 21.635 4.744 ( 5.104 5.104 -19.904) 21.172 4.883 ( -0.613 -0.613 -8.802) 8.845 5.676 ( 3.918 3.918 -2.645) 6.140 5.908 ( -5.971 -5.971 -3.826) 9.270 6.974 ( 3.625 3.625 5.742) 7.697 7.033 ( 3.641 3.641 2.022) 5.531 7.330 ( 2.511 2.511 -1.442) 3.833 7.434 ( 1.092 1.092 -7.242) 7.405 7.826 ( -0.950 -0.950 -1.507) 2.018 8.026 ( -11.971 -11.971 4.984) 17.649 8.685 ( 2.295 2.295 -1.084) 3.422 8.895 ( -6.590 -6.590 0.912) 9.364 10.468 ( 4.918 4.918 -3.112) 7.620 10.683 ( -4.239 -4.239 0.465) 6.013 11.868 ( 2.277 2.277 3.246) 4.572 12.005 ( -3.508 -3.508 1.469) 5.174 12.705 ( 9.472 9.472 3.492) 13.842 13.057 ( -7.312 -7.312 7.558) 12.808 14.934 ( 4.907 4.907 -9.145) 11.480 15.202 ( -7.279 -7.279 -6.801) 12.338 22.715 ( 2.137 2.137 -0.793) 3.124 22.877 ( -5.732 -5.732 -0.240) 8.110 23.994 ( 6.968 6.968 11.270) 14.971 24.169 ( -1.278 -1.278 6.708) 6.948 25.426 ( 9.531 9.531 -4.011) 14.063 25.599 ( -0.801 -0.801 1.491) 1.872 25.758 ( 4.122 4.122 2.941) 6.530 26.202 ( -14.317 -14.317 -6.750) 21.343 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( -0.000 15.296 0.000) 15.296 1.965 ( -0.000 26.355 0.000) 26.355 3.185 ( -0.000 31.050 0.000) 31.050 3.481 ( -0.000 6.197 0.000) 6.197 3.645 ( -0.000 2.468 0.000) 2.468 3.875 ( -0.000 23.621 0.000) 23.621 4.021 ( -0.000 3.212 0.000) 3.212 4.598 ( 0.000 -3.246 -0.000) 3.246 5.079 ( -0.000 13.473 0.000) 13.473 5.355 ( 0.000 -2.459 -0.000) 2.459 5.817 ( 0.000 -19.586 -0.000) 19.586 5.964 ( 0.000 -2.754 -0.000) 2.754 6.778 ( -0.000 4.495 0.000) 4.495 6.831 ( -0.000 13.268 0.000) 13.268 7.254 ( -0.000 5.953 0.000) 5.953 7.267 ( 0.000 -5.084 -0.000) 5.084 7.395 ( -0.000 2.073 0.000) 2.073 8.485 ( 0.000 -13.793 -0.000) 13.793 8.784 ( 0.000 -6.740 -0.000) 6.740 9.402 ( 0.000 -16.500 -0.000) 16.500 9.725 ( -0.000 2.547 0.000) 2.547 11.241 ( 0.000 -26.955 -0.000) 26.955 11.843 ( -0.000 14.368 0.000) 14.368 12.489 ( -0.000 15.836 0.000) 15.836 12.660 ( -0.000 1.445 0.000) 1.445 13.769 ( -0.000 3.678 0.000) 3.678 14.223 ( 0.000 -4.807 -0.000) 4.807 14.715 ( 0.000 -5.241 -0.000) 5.241 22.598 ( 0.000 -0.811 -0.000) 0.811 23.251 ( 0.000 -11.659 -0.000) 11.659 23.825 ( -0.000 2.237 0.000) 2.237 24.870 ( 0.000 -15.666 -0.000) 15.666 25.366 ( -0.000 13.709 0.000) 13.709 25.528 ( -0.000 4.229 0.000) 4.229 25.834 ( 0.000 -4.260 -0.000) 4.260 26.149 ( -0.000 3.553 0.000) 3.553 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.819 ( 36.713 9.705 0.000) 37.974 2.507 ( 4.789 19.486 0.000) 20.066 3.310 ( -5.336 -4.708 -0.000) 7.116 3.657 ( 1.757 -16.240 -0.000) 16.335 3.715 ( 7.092 -10.194 -0.000) 12.418 3.960 ( 0.266 16.078 0.000) 16.080 4.417 ( 2.661 22.392 0.000) 22.550 4.782 ( 5.042 12.044 0.000) 13.057 5.154 ( -11.539 -4.456 -0.000) 12.370 5.377 ( 0.192 14.030 0.000) 14.031 5.436 ( -2.099 -12.664 -0.000) 12.837 5.865 ( -4.709 -2.974 -0.000) 5.570 6.888 ( 1.463 4.201 0.000) 4.448 7.120 ( -0.674 4.139 0.000) 4.193 7.164 ( 0.361 3.117 0.000) 3.138 7.341 ( -5.994 5.805 0.000) 8.344 7.560 ( 4.782 11.733 0.000) 12.670 8.232 ( -1.981 -8.108 -0.000) 8.346 8.594 ( -2.073 -7.538 -0.000) 7.818 8.995 ( -3.769 -17.685 -0.000) 18.082 9.868 ( 8.690 2.933 0.000) 9.171 10.685 ( -1.830 -23.951 -0.000) 24.021 12.126 ( -1.953 15.039 0.000) 15.165 12.587 ( -8.943 1.435 -0.000) 9.057 12.893 ( 8.807 13.329 0.000) 15.976 13.717 ( -0.559 -10.783 -0.000) 10.798 14.211 ( 0.895 4.557 0.000) 4.644 14.572 ( -2.523 -5.800 -0.000) 6.325 22.607 ( 2.403 -0.099 0.000) 2.405 22.953 ( -4.422 -9.872 -0.000) 10.817 24.005 ( 11.609 1.170 0.000) 11.668 24.582 ( 3.302 -16.648 -0.000) 16.972 25.496 ( 1.832 1.526 0.000) 2.384 25.718 ( -1.249 -5.245 -0.000) 5.391 25.762 ( -2.289 15.791 0.000) 15.956 26.134 ( -8.831 4.774 0.000) 10.038 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.747 ( -3.266 -26.308 -0.000) 26.510 2.747 ( 26.308 3.266 0.000) 26.510 3.056 ( 2.727 -3.107 0.000) 4.134 3.056 ( 3.107 -2.727 0.000) 4.134 4.003 ( -1.300 -9.811 -0.000) 9.896 4.003 ( 9.811 1.300 0.000) 9.897 4.832 ( -15.891 0.547 -0.000) 15.900 4.832 ( -0.547 15.891 0.000) 15.900 5.138 ( -8.888 -6.672 -0.000) 11.114 5.138 ( 6.672 8.888 0.000) 11.114 5.650 ( -7.274 2.290 0.000) 7.626 5.650 ( -2.290 7.274 0.000) 7.626 7.008 ( -2.119 -1.548 0.000) 2.625 7.008 ( 1.548 2.119 0.000) 2.625 7.310 ( -5.386 4.935 0.000) 7.305 7.310 ( -4.935 5.386 0.000) 7.305 7.955 ( -10.743 -3.623 -0.000) 11.338 7.955 ( 3.623 10.743 0.000) 11.338 8.603 ( 0.968 -10.399 -0.000) 10.444 8.603 ( 10.399 -0.968 0.000) 10.444 10.203 ( -1.918 -16.799 -0.000) 16.908 10.203 ( 16.799 1.918 0.000) 16.908 12.384 ( -11.312 3.860 0.000) 11.953 12.384 ( -3.860 11.312 0.000) 11.953 13.357 ( -4.857 -9.817 -0.000) 10.953 13.357 ( 9.817 4.857 0.000) 10.953 14.383 ( -4.491 -4.693 -0.000) 6.496 14.383 ( 4.693 4.491 0.000) 6.496 22.714 ( -2.187 -6.164 -0.000) 6.541 22.714 ( 6.164 2.187 0.000) 6.541 24.295 ( 3.174 -14.072 -0.000) 14.426 24.295 ( 14.072 -3.174 0.000) 14.426 25.587 ( -1.426 -4.156 -0.000) 4.394 25.587 ( 4.156 1.426 0.000) 4.394 25.998 ( -9.941 8.115 0.000) 12.833 25.998 ( -8.115 9.941 0.000) 12.833 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.497 ( -0.000 11.321 11.561) 16.181 2.589 ( -0.000 17.017 12.790) 21.288 3.492 ( 0.000 1.790 -7.361) 7.576 3.495 ( 0.000 -10.565 8.178) 13.360 3.790 ( 0.000 -20.752 8.808) 22.544 3.998 ( -0.000 14.194 5.726) 15.306 4.349 ( -0.000 22.280 -3.493) 22.552 4.726 ( -0.000 13.329 0.006) 13.329 4.965 ( -0.000 8.630 -19.369) 21.205 5.280 ( 0.000 -10.753 -12.574) 16.545 5.577 ( -0.000 -0.149 7.745) 7.746 5.983 ( -0.000 1.484 5.864) 6.049 6.929 ( -0.000 -0.637 1.759) 1.871 7.047 ( -0.000 9.514 -4.946) 10.723 7.161 ( 0.000 -1.664 0.209) 1.677 7.521 ( -0.000 9.777 4.669) 10.835 7.586 ( -0.000 7.554 11.215) 13.522 8.280 ( 0.000 -7.190 3.567) 8.027 8.602 ( 0.000 -10.466 -2.344) 10.726 9.031 ( 0.000 -15.180 -0.114) 15.180 9.870 ( -0.000 2.053 8.406) 8.654 10.721 ( 0.000 -22.003 1.719) 22.070 12.036 ( -0.000 13.365 -10.765) 17.161 12.628 ( 0.000 0.969 -5.617) 5.700 12.659 ( -0.000 10.586 -9.973) 14.544 13.638 ( 0.000 -8.926 -9.288) 12.882 14.306 ( -0.000 6.638 12.529) 14.179 14.833 ( -0.000 -6.994 18.115) 19.418 22.597 ( 0.000 -0.836 1.521) 1.736 23.016 ( 0.000 -11.551 1.103) 11.603 23.859 ( -0.000 2.558 -1.737) 3.092 24.448 ( 0.000 -10.117 -9.612) 13.955 25.412 ( 0.000 2.616 -13.533) 13.784 25.536 ( -0.000 5.860 -4.621) 7.463 25.728 ( 0.000 -1.937 -2.202) 2.932 26.522 ( -0.000 5.527 18.647) 19.449 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.074 ( 31.662 7.154 7.186) 33.246 2.886 ( 2.105 6.203 8.754) 10.933 2.924 ( -3.459 -34.536 1.173) 34.729 3.447 ( -4.507 -2.262 8.380) 9.780 3.707 ( 11.890 0.047 -1.276) 11.959 4.028 ( 0.041 -9.415 5.136) 10.725 4.778 ( 0.425 16.920 -6.509) 18.134 5.031 ( -1.966 9.861 -4.699) 11.099 5.042 ( -5.940 1.213 -3.757) 7.132 5.145 ( -1.357 6.192 -11.397) 13.042 5.513 ( -3.412 -2.474 -2.298) 4.800 6.015 ( -3.745 4.853 10.415) 12.085 6.922 ( 1.360 -1.458 -3.562) 4.082 7.116 ( -1.868 1.114 1.155) 2.463 7.200 ( -1.699 4.560 -5.914) 7.659 7.707 ( -5.379 8.921 14.754) 18.061 7.778 ( 3.718 8.792 -4.429) 10.524 8.233 ( -3.791 -0.036 6.546) 7.564 8.359 ( 3.959 -8.357 -3.812) 10.003 8.721 ( -1.637 -11.330 6.430) 13.130 9.985 ( 7.361 1.819 6.009) 9.675 10.297 ( -0.555 -16.827 5.057) 17.579 12.278 ( -3.105 11.630 -13.029) 17.738 12.572 ( -5.688 1.443 -4.209) 7.222 12.893 ( 7.252 1.893 -15.503) 17.220 13.455 ( -2.204 -5.107 -5.071) 7.527 14.465 ( 3.041 5.506 13.868) 15.228 14.660 ( -3.454 -5.657 17.305) 18.531 22.620 ( 3.634 0.142 1.247) 3.845 22.769 ( -1.958 -8.484 1.101) 8.776 23.993 ( 7.196 0.825 -3.593) 8.085 24.249 ( 3.245 -11.822 -2.130) 12.443 25.445 ( 1.096 0.315 -10.071) 10.136 25.566 ( -0.326 -1.731 -3.250) 3.697 25.769 ( -3.464 6.834 -10.854) 13.286 26.584 ( -6.005 7.129 18.936) 21.106 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.957 ( -0.000 6.828 14.247) 15.798 3.011 ( 0.000 -20.391 7.766) 21.820 3.196 ( -0.000 -6.067 18.141) 19.128 3.261 ( 0.000 -1.100 -15.087) 15.127 3.579 ( 0.000 -12.390 -8.586) 15.074 4.417 ( -0.000 -2.054 27.453) 27.530 4.582 ( -0.000 14.018 -10.656) 17.608 4.749 ( 0.000 6.181 -19.932) 20.868 4.936 ( 0.000 0.810 -12.402) 12.428 5.112 ( -0.000 14.654 4.911) 15.455 5.604 ( 0.000 -4.242 3.864) 5.738 6.208 ( -0.000 5.891 5.051) 7.760 6.784 ( 0.000 -3.681 -7.487) 8.343 7.054 ( -0.000 4.577 -7.068) 8.420 7.185 ( 0.000 -0.659 0.317) 0.732 7.645 ( -0.000 1.876 -4.005) 4.423 7.981 ( -0.000 0.883 2.072) 2.252 8.317 ( 0.000 -4.746 6.607) 8.135 8.445 ( -0.000 7.310 10.590) 12.868 8.883 ( 0.000 -6.912 6.842) 9.725 10.114 ( -0.000 0.994 11.823) 11.865 10.427 ( 0.000 -14.737 7.214) 16.408 11.994 ( -0.000 10.237 -16.142) 19.115 12.480 ( 0.000 0.145 -9.801) 9.802 12.546 ( 0.000 -0.389 -10.958) 10.965 13.336 ( 0.000 -1.786 -7.078) 7.300 14.725 ( -0.000 4.673 13.438) 14.227 15.107 ( -0.000 -3.698 20.645) 20.974 22.622 ( -0.000 -0.682 2.444) 2.537 22.832 ( 0.000 -9.846 2.887) 10.261 23.856 ( -0.000 2.017 -3.299) 3.867 24.093 ( 0.000 -6.550 -8.340) 10.605 25.166 ( 0.000 2.133 -14.102) 14.262 25.517 ( 0.000 -1.011 -1.657) 1.941 25.684 ( -0.000 1.894 -2.424) 3.076 26.975 ( -0.000 6.574 12.955) 14.528 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.366 ( 11.313 -11.313 10.844) 19.327 2.377 ( 11.709 -11.709 10.268) 19.484 3.223 ( -0.065 0.065 19.988) 19.988 3.298 ( 2.607 -2.607 -14.176) 14.648 3.396 ( 7.198 -7.198 -15.550) 18.586 4.380 ( 0.729 -0.729 30.226) 30.243 4.810 ( -3.143 3.143 -18.631) 19.153 4.829 ( -3.389 3.389 -18.097) 18.721 4.853 ( -2.455 2.455 -10.427) 10.990 5.363 ( -6.055 6.055 4.117) 9.502 5.484 ( -0.494 0.494 4.809) 4.860 6.274 ( -3.276 3.276 5.264) 7.012 6.750 ( 3.015 -3.015 -7.618) 8.730 7.084 ( -4.072 4.072 -8.079) 9.921 7.198 ( 0.558 -0.558 -0.756) 1.092 7.693 ( -0.116 0.116 -6.941) 6.943 7.909 ( 7.469 -7.469 -8.742) 13.711 8.288 ( -7.917 7.917 18.177) 21.349 8.602 ( -2.799 2.799 11.165) 11.846 8.756 ( 2.451 -2.451 10.025) 10.608 10.154 ( 1.009 -1.009 9.443) 9.550 10.235 ( 4.854 -4.854 10.617) 12.643 12.113 ( -4.648 4.648 -17.828) 19.001 12.464 ( -0.895 0.895 -9.142) 9.229 12.549 ( 3.447 -3.447 -12.818) 13.714 13.316 ( -0.658 0.658 -5.201) 5.284 14.788 ( -0.027 0.027 12.295) 12.295 15.052 ( -1.128 1.128 22.862) 22.918 22.653 ( 1.838 -1.838 1.683) 3.097 22.674 ( 2.788 -2.788 3.306) 5.145 23.896 ( 0.015 -0.015 -5.843) 5.843 24.020 ( 5.813 -5.813 -3.143) 8.801 25.187 ( -0.819 0.819 -13.973) 14.021 25.503 ( 0.669 -0.669 -1.931) 2.150 25.711 ( -1.996 1.996 -3.853) 4.776 27.041 ( -4.974 4.974 13.190) 14.949 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.293 ( -0.000 2.405 6.315) 6.758 2.591 ( 0.000 -24.109 4.438) 24.515 2.930 ( 0.000 -0.693 -11.672) 11.693 3.046 ( 0.000 -10.727 -10.549) 15.045 3.701 ( -0.000 1.928 24.816) 24.890 4.343 ( 0.000 -0.890 -24.475) 24.491 4.534 ( 0.000 6.122 -14.319) 15.573 4.639 ( 0.000 -3.258 -13.587) 13.972 4.847 ( -0.000 -1.131 11.726) 11.781 5.495 ( -0.000 10.611 4.825) 11.656 5.629 ( -0.000 -1.606 4.572) 4.846 6.356 ( -0.000 2.960 0.080) 2.962 6.545 ( 0.000 -3.649 -7.527) 8.365 6.975 ( 0.000 2.816 -8.599) 9.048 7.162 ( -0.000 0.893 1.772) 1.984 7.577 ( 0.000 -0.583 -3.103) 3.158 7.677 ( 0.000 -9.471 -6.610) 11.549 8.734 ( -0.000 7.968 14.067) 16.167 8.795 ( -0.000 5.521 7.809) 9.563 8.960 ( -0.000 -3.065 11.143) 11.557 10.351 ( -0.000 0.215 9.205) 9.208 10.396 ( 0.000 -4.749 8.170) 9.450 11.856 ( 0.000 2.779 -10.180) 10.553 12.268 ( 0.000 -0.466 -9.606) 9.617 12.280 ( 0.000 -2.033 -10.162) 10.363 13.260 ( -0.000 1.110 -0.946) 1.459 15.013 ( -0.000 1.958 9.446) 9.647 15.475 ( -0.000 0.995 16.096) 16.126 22.664 ( -0.000 -0.296 2.625) 2.642 22.729 ( 0.000 -6.404 3.455) 7.276 23.810 ( 0.000 0.859 -3.973) 4.065 23.852 ( 0.000 -2.714 -5.739) 6.349 24.955 ( 0.000 0.527 -8.997) 9.012 25.461 ( 0.000 -1.078 -1.128) 1.561 25.693 ( -0.000 1.185 -0.051) 1.186 27.300 ( -0.000 5.106 6.813) 8.514 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.170 ( 0.000 -0.000 -17.357) 17.357 2.170 ( 0.000 -0.000 -17.357) 17.357 2.923 ( -0.000 0.000 8.212) 8.212 2.923 ( -0.000 0.000 8.212) 8.212 3.809 ( 0.000 -0.000 -24.403) 24.403 4.203 ( -0.000 0.000 18.049) 18.049 4.311 ( 0.000 -0.000 -12.159) 12.159 4.311 ( 0.000 -0.000 -12.159) 12.159 4.687 ( 0.000 -0.000 -25.058) 25.058 5.700 ( -0.000 0.000 3.446) 3.446 5.700 ( -0.000 0.000 3.446) 3.446 6.346 ( 0.000 -0.000 -3.365) 3.365 6.411 ( -0.000 0.000 0.938) 0.938 6.812 ( 0.000 -0.000 -9.630) 9.630 7.430 ( -0.000 0.000 19.774) 19.774 7.481 ( 0.000 -0.000 -3.371) 3.371 7.481 ( 0.000 -0.000 -3.371) 3.371 8.965 ( -0.000 0.000 3.812) 3.812 8.965 ( -0.000 0.000 3.812) 3.812 9.261 ( -0.000 0.000 16.710) 16.710 10.439 ( 0.000 -0.000 -1.738) 1.738 10.439 ( 0.000 -0.000 -1.738) 1.738 11.730 ( 0.000 -0.000 -3.562) 3.562 12.136 ( 0.000 -0.000 -1.574) 1.574 12.136 ( 0.000 -0.000 -1.574) 1.574 13.316 ( -0.000 0.000 5.104) 5.104 15.203 ( -0.000 0.000 6.369) 6.369 15.722 ( -0.000 0.000 6.193) 6.193 22.707 ( -0.000 0.000 1.540) 1.540 22.707 ( -0.000 0.000 1.540) 1.540 23.745 ( 0.000 -0.000 -2.914) 2.914 23.745 ( 0.000 -0.000 -2.914) 2.914 24.847 ( 0.000 -0.000 -1.685) 1.685 25.449 ( -0.000 0.000 1.628) 1.628 25.721 ( -0.000 0.000 1.312) 1.312 27.439 ( -0.000 0.000 1.059) 1.059 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( -0.000 12.524 0.000) 12.524 2.456 ( -0.000 20.806 0.000) 20.806 3.367 ( 0.000 -3.710 -0.000) 3.710 3.567 ( -0.000 2.875 0.000) 2.875 3.707 ( 0.000 -29.701 -0.000) 29.701 3.959 ( -0.000 16.205 0.000) 16.205 4.386 ( -0.000 24.514 0.000) 24.514 4.728 ( -0.000 12.393 0.000) 12.393 5.301 ( 0.000 -2.676 -0.000) 2.676 5.374 ( -0.000 14.361 0.000) 14.361 5.437 ( 0.000 -14.819 -0.000) 14.819 5.912 ( 0.000 -2.169 -0.000) 2.169 6.873 ( -0.000 4.272 0.000) 4.272 7.116 ( -0.000 13.939 0.000) 13.939 7.168 ( 0.000 -4.370 -0.000) 4.370 7.449 ( -0.000 3.283 0.000) 3.283 7.470 ( -0.000 14.158 0.000) 14.158 8.242 ( 0.000 -9.039 -0.000) 9.039 8.626 ( 0.000 -8.401 -0.000) 8.401 9.036 ( 0.000 -18.514 -0.000) 18.514 9.780 ( -0.000 2.664 0.000) 2.664 10.704 ( 0.000 -24.317 -0.000) 24.317 12.149 ( -0.000 14.647 0.000) 14.647 12.686 ( -0.000 1.058 0.000) 1.058 12.797 ( -0.000 13.525 0.000) 13.525 13.713 ( 0.000 -8.291 -0.000) 8.291 14.207 ( -0.000 2.744 0.000) 2.744 14.599 ( 0.000 -5.819 -0.000) 5.819 22.581 ( 0.000 -0.797 -0.000) 0.797 23.006 ( 0.000 -11.696 -0.000) 11.696 23.877 ( -0.000 2.684 0.000) 2.684 24.546 ( 0.000 -15.197 -0.000) 15.197 25.476 ( -0.000 1.074 0.000) 1.074 25.731 ( 0.000 -5.490 -0.000) 5.490 25.786 ( -0.000 16.112 0.000) 16.112 26.229 ( -0.000 3.993 0.000) 3.993 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.997 ( 33.859 7.325 0.000) 34.643 2.783 ( -0.077 -7.636 -0.000) 7.636 3.007 ( 0.389 -17.965 -0.000) 17.969 3.198 ( -6.471 -5.185 -0.000) 8.292 3.744 ( 11.636 1.820 0.000) 11.778 4.025 ( -0.761 -8.607 -0.000) 8.641 4.849 ( -0.732 18.589 0.000) 18.603 5.026 ( 4.258 10.456 0.000) 11.289 5.114 ( -10.776 1.010 -0.000) 10.823 5.269 ( -3.471 -4.440 -0.000) 5.635 5.642 ( -0.110 10.966 0.000) 10.967 5.822 ( -5.470 -1.180 -0.000) 5.596 6.965 ( 1.429 3.236 0.000) 3.538 7.067 ( -2.165 -2.928 -0.000) 3.641 7.372 ( -2.264 10.434 0.000) 10.677 7.452 ( -6.487 5.297 0.000) 8.375 7.849 ( 4.586 14.387 0.000) 15.100 8.127 ( -2.302 -2.510 -0.000) 3.406 8.441 ( 2.313 -6.898 -0.000) 7.275 8.632 ( -1.585 -16.838 -0.000) 16.912 9.923 ( 9.047 2.277 0.000) 9.329 10.245 ( -1.364 -18.014 -0.000) 18.066 12.417 ( -1.274 12.637 0.000) 12.701 12.614 ( -8.262 1.073 -0.000) 8.331 13.126 ( 8.378 8.972 0.000) 12.276 13.472 ( -3.018 -11.908 -0.000) 12.284 14.307 ( 2.395 4.202 0.000) 4.837 14.458 ( -2.475 -4.981 -0.000) 5.562 22.608 ( 3.843 0.122 0.000) 3.845 22.758 ( -1.828 -8.640 -0.000) 8.832 24.031 ( 9.224 1.224 0.000) 9.305 24.269 ( 0.929 -13.172 -0.000) 13.205 25.516 ( 2.488 0.746 0.000) 2.597 25.610 ( -0.780 -4.831 -0.000) 4.894 26.071 ( -2.413 13.214 0.000) 13.433 26.225 ( -7.829 3.832 0.000) 8.717 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.701 ( -0.000 8.232 9.916) 12.887 2.863 ( -0.000 8.739 7.771) 11.694 2.961 ( 0.000 -35.787 2.094) 35.848 3.515 ( 0.000 0.597 -9.265) 9.284 3.554 ( -0.000 -2.958 15.945) 16.217 4.029 ( 0.000 -9.255 4.418) 10.255 4.772 ( -0.000 17.875 -7.689) 19.459 5.019 ( -0.000 11.813 3.853) 12.425 5.120 ( -0.000 6.468 -14.412) 15.797 5.174 ( 0.000 1.224 -10.044) 10.119 5.551 ( 0.000 -2.272 -0.638) 2.360 6.053 ( -0.000 4.680 10.125) 11.154 6.906 ( 0.000 -1.402 -4.254) 4.479 7.139 ( -0.000 -0.465 3.598) 3.628 7.221 ( -0.000 7.666 -9.559) 12.253 7.730 ( -0.000 8.532 -4.316) 9.562 7.770 ( -0.000 9.712 14.629) 17.559 8.235 ( -0.000 2.910 9.348) 9.790 8.352 ( 0.000 -13.416 -6.110) 14.742 8.743 ( 0.000 -12.301 6.713) 14.013 9.910 ( -0.000 1.736 7.554) 7.751 10.305 ( 0.000 -17.177 4.423) 17.737 12.309 ( -0.000 12.248 -12.237) 17.314 12.643 ( 0.000 0.488 -5.833) 5.854 12.805 ( 0.000 3.081 -15.198) 15.507 13.478 ( 0.000 -5.812 -5.138) 7.758 14.433 ( -0.000 5.358 13.734) 14.742 14.697 ( -0.000 -5.813 17.944) 18.862 22.581 ( 0.000 -0.662 1.464) 1.607 22.791 ( 0.000 -9.794 1.254) 9.874 23.911 ( -0.000 2.392 -2.000) 3.118 24.219 ( 0.000 -10.772 -4.039) 11.505 25.431 ( 0.000 0.126 -8.122) 8.123 25.571 ( 0.000 -2.249 -3.950) 4.546 25.805 ( -0.000 7.474 -12.006) 14.143 26.648 ( -0.000 6.252 18.991) 19.994 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.178 ( 12.913 -12.912 6.809) 19.489 2.199 ( 13.973 -13.974 6.957) 20.950 2.970 ( -1.244 1.244 3.281) 3.723 3.464 ( -2.534 2.534 5.389) 6.472 3.665 ( 6.166 -6.166 -9.994) 13.263 3.822 ( 5.410 -5.410 15.587) 17.364 5.030 ( -4.367 4.367 -6.767) 9.161 5.070 ( -3.624 3.624 -10.116) 11.340 5.171 ( -5.678 5.678 -6.275) 10.190 5.288 ( -4.431 4.431 3.124) 7.002 5.480 ( 0.110 -0.110 -9.996) 9.997 6.107 ( -3.304 3.304 11.472) 12.387 6.892 ( 1.270 -1.270 -6.490) 6.734 7.131 ( -0.551 0.551 3.833) 3.911 7.308 ( -5.281 5.281 -10.721) 13.065 7.831 ( -3.483 3.483 -0.881) 5.004 7.945 ( -5.019 5.019 9.308) 11.706 8.099 ( 6.532 -6.532 -9.618) 13.336 8.359 ( -1.754 1.754 12.159) 12.410 8.546 ( 4.595 -4.595 10.668) 12.491 10.000 ( 2.560 -2.560 5.167) 6.310 10.048 ( 4.821 -4.821 7.222) 9.932 12.469 ( -6.185 6.185 -14.146) 16.632 12.607 ( -2.248 2.248 -4.542) 5.544 12.853 ( 4.262 -4.262 -18.731) 19.677 13.408 ( 0.289 -0.289 -1.594) 1.646 14.534 ( 0.350 -0.350 11.957) 11.968 14.589 ( -0.299 0.299 20.288) 20.292 22.624 ( 2.363 -2.363 1.132) 3.528 22.626 ( 2.498 -2.498 1.511) 3.842 23.996 ( 1.670 -1.670 -3.961) 4.611 24.061 ( 4.786 -4.786 -0.847) 6.821 25.437 ( 0.858 -0.858 -8.472) 8.558 25.534 ( 0.849 -0.849 -0.891) 1.495 25.891 ( -4.252 4.252 -15.296) 16.435 26.711 ( -4.671 4.671 19.194) 20.299 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.067 ( -0.000 3.701 13.070) 13.584 2.408 ( 0.000 -26.393 10.316) 28.337 3.220 ( -0.000 1.335 18.947) 18.994 3.240 ( 0.000 -0.777 -16.183) 16.201 3.344 ( 0.000 -9.688 -14.270) 17.248 4.375 ( -0.000 -1.144 30.997) 31.018 4.815 ( -0.000 7.870 -14.075) 16.126 4.850 ( 0.000 3.663 -23.838) 24.118 4.921 ( 0.000 -1.232 -13.095) 13.153 5.389 ( -0.000 10.199 5.313) 11.500 5.528 ( 0.000 -2.723 5.183) 5.855 6.307 ( -0.000 3.261 5.071) 6.029 6.714 ( 0.000 -2.872 -8.512) 8.983 7.159 ( -0.000 5.476 -9.777) 11.206 7.171 ( 0.000 -0.448 -0.503) 0.674 7.681 ( 0.000 1.470 -6.909) 7.064 7.831 ( 0.000 -10.378 -8.534) 13.436 8.391 ( -0.000 7.371 18.467) 19.884 8.598 ( -0.000 6.007 11.441) 12.921 8.750 ( 0.000 -5.992 10.538) 12.123 10.130 ( -0.000 0.563 11.244) 11.258 10.202 ( 0.000 -6.761 9.839) 11.938 12.159 ( 0.000 5.245 -19.129) 19.835 12.480 ( 0.000 -0.076 -10.220) 10.220 12.505 ( 0.000 -2.375 -11.562) 11.804 13.325 ( 0.000 0.171 -4.856) 4.859 14.783 ( -0.000 1.013 12.865) 12.905 15.070 ( -0.000 -0.129 23.143) 23.143 22.611 ( -0.000 -0.378 2.475) 2.503 22.668 ( 0.000 -5.718 2.591) 6.277 23.891 ( 0.000 1.242 -3.730) 3.931 23.961 ( 0.000 -5.211 -4.748) 7.049 25.195 ( 0.000 0.761 -13.566) 13.587 25.496 ( 0.000 -0.825 -1.936) 2.104 25.733 ( -0.000 2.196 -4.718) 5.204 27.095 ( -0.000 4.446 13.478) 14.192 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.318 ( -0.000 0.000 4.899) 4.899 2.318 ( -0.000 0.000 4.899) 4.899 2.924 ( 0.000 -0.000 -10.731) 10.731 2.924 ( 0.000 -0.000 -10.731) 10.731 3.722 ( -0.000 0.000 26.567) 26.567 4.331 ( 0.000 -0.000 -26.934) 26.934 4.601 ( 0.000 -0.000 -15.625) 15.625 4.601 ( 0.000 -0.000 -15.625) 15.625 4.835 ( -0.000 0.000 10.653) 10.653 5.612 ( -0.000 0.000 5.110) 5.110 5.612 ( -0.000 0.000 5.110) 5.110 6.385 ( 0.000 -0.000 -0.161) 0.161 6.501 ( 0.000 -0.000 -7.934) 7.934 7.015 ( 0.000 -0.000 -10.492) 10.492 7.180 ( -0.000 0.000 4.528) 4.528 7.566 ( 0.000 -0.000 -5.192) 5.192 7.566 ( 0.000 -0.000 -5.192) 5.192 8.852 ( -0.000 0.000 7.465) 7.465 8.852 ( -0.000 0.000 7.465) 7.465 8.896 ( -0.000 0.000 19.142) 19.142 10.353 ( -0.000 0.000 9.048) 9.048 10.353 ( -0.000 0.000 9.048) 9.048 11.877 ( 0.000 -0.000 -11.579) 11.579 12.263 ( 0.000 -0.000 -9.847) 9.847 12.263 ( 0.000 -0.000 -9.847) 9.847 13.273 ( 0.000 -0.000 -0.601) 0.601 15.031 ( -0.000 0.000 10.489) 10.489 15.490 ( -0.000 0.000 16.530) 16.530 22.661 ( -0.000 0.000 2.706) 2.706 22.661 ( -0.000 0.000 2.706) 2.706 23.820 ( 0.000 -0.000 -4.213) 4.213 23.820 ( 0.000 -0.000 -4.213) 4.213 24.961 ( 0.000 -0.000 -9.458) 9.458 25.450 ( 0.000 -0.000 -1.355) 1.355 25.707 ( 0.000 -0.000 -0.325) 0.325 27.356 ( -0.000 0.000 7.302) 7.302 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.595 ( -0.000 8.884 0.000) 8.884 2.779 ( -0.000 0.584 0.000) 0.584 3.009 ( 0.000 -25.321 -0.000) 25.321 3.268 ( 0.000 -4.796 -0.000) 4.796 3.612 ( -0.000 1.564 0.000) 1.564 4.033 ( 0.000 -8.242 -0.000) 8.242 4.859 ( -0.000 20.600 0.000) 20.600 4.976 ( -0.000 10.370 0.000) 10.370 5.247 ( 0.000 -2.425 -0.000) 2.425 5.287 ( 0.000 -0.087 -0.000) 0.087 5.644 ( -0.000 11.046 0.000) 11.046 5.877 ( 0.000 -1.154 -0.000) 1.154 6.950 ( -0.000 3.214 0.000) 3.214 7.090 ( 0.000 -3.092 -0.000) 3.092 7.397 ( -0.000 12.935 0.000) 12.935 7.535 ( -0.000 5.098 0.000) 5.098 7.789 ( -0.000 15.320 0.000) 15.320 8.122 ( 0.000 -2.713 -0.000) 2.713 8.442 ( 0.000 -9.135 -0.000) 9.135 8.652 ( 0.000 -18.176 -0.000) 18.176 9.831 ( -0.000 2.144 0.000) 2.144 10.259 ( 0.000 -18.112 -0.000) 18.112 12.431 ( -0.000 12.208 0.000) 12.208 12.703 ( -0.000 0.600 0.000) 0.600 13.036 ( -0.000 9.239 0.000) 9.239 13.499 ( 0.000 -11.038 -0.000) 11.038 14.283 ( -0.000 3.771 0.000) 3.771 14.484 ( 0.000 -5.037 -0.000) 5.037 22.566 ( 0.000 -0.630 -0.000) 0.630 22.779 ( 0.000 -9.876 -0.000) 9.876 23.932 ( -0.000 2.513 0.000) 2.513 24.259 ( 0.000 -12.051 -0.000) 12.051 25.490 ( -0.000 0.488 0.000) 0.488 25.619 ( 0.000 -5.046 -0.000) 5.046 26.096 ( -0.000 13.119 0.000) 13.119 26.308 ( -0.000 3.452 0.000) 3.452 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.115 ( -3.908 -32.311 -0.000) 32.546 2.115 ( 32.311 3.908 0.000) 32.546 3.115 ( -3.582 0.831 0.000) 3.678 3.115 ( -0.831 3.582 0.000) 3.678 3.772 ( -0.865 -11.890 -0.000) 11.922 3.772 ( 11.890 0.865 0.000) 11.922 5.138 ( -6.367 1.691 0.000) 6.588 5.138 ( -1.691 6.367 0.000) 6.588 5.219 ( -7.698 0.498 -0.000) 7.714 5.219 ( -0.498 7.698 0.000) 7.714 5.811 ( -2.950 2.162 0.000) 3.657 5.811 ( -2.162 2.950 0.000) 3.657 7.020 ( -0.717 -0.231 0.000) 0.754 7.020 ( 0.231 0.717 0.000) 0.754 7.567 ( -6.805 6.605 0.000) 9.484 7.567 ( -6.605 6.805 0.000) 9.484 8.089 ( -4.267 0.762 0.000) 4.334 8.089 ( -0.762 4.267 0.000) 4.334 8.331 ( 5.594 -8.219 -0.000) 9.942 8.331 ( 8.219 -5.594 0.000) 9.942 9.960 ( -1.084 -9.051 -0.000) 9.116 9.960 ( 9.051 1.084 0.000) 9.116 12.631 ( -6.803 1.289 -0.000) 6.924 12.631 ( -1.289 6.803 0.000) 6.924 13.260 ( 0.014 -3.833 -0.000) 3.833 13.260 ( 3.833 -0.014 0.000) 3.833 14.376 ( -2.198 -2.648 -0.000) 3.441 14.376 ( 2.648 2.198 0.000) 3.441 22.611 ( -0.188 -5.182 -0.000) 5.186 22.611 ( 5.182 0.188 0.000) 5.186 24.053 ( -0.554 -7.067 -0.000) 7.089 24.053 ( 7.067 0.554 0.000) 7.089 25.528 ( 0.096 -2.355 -0.000) 2.357 25.528 ( 2.355 -0.096 0.000) 2.357 26.288 ( -5.073 4.448 0.000) 6.747 26.288 ( -4.448 5.073 0.000) 6.747 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.832 ( -0.000 4.321 9.073) 10.049 2.229 ( 0.000 -30.366 6.779) 31.114 2.978 ( -0.000 2.456 2.849) 3.761 3.522 ( 0.000 0.140 -10.641) 10.642 3.539 ( -0.000 -0.150 5.568) 5.570 3.790 ( 0.000 -9.961 15.292) 18.250 5.049 ( -0.000 8.024 -9.631) 12.536 5.117 ( 0.000 0.858 -4.708) 4.785 5.258 ( -0.000 7.437 -8.482) 11.280 5.313 ( -0.000 7.387 0.834) 7.434 5.491 ( 0.000 -3.432 -8.547) 9.210 6.141 ( -0.000 3.121 11.602) 12.015 6.877 ( 0.000 -1.220 -7.537) 7.635 7.137 ( -0.000 0.135 3.935) 3.937 7.377 ( -0.000 7.360 -11.993) 14.071 7.852 ( 0.000 3.614 -9.907) 10.545 7.950 ( -0.000 4.800 7.806) 9.164 8.091 ( 0.000 -8.434 -0.285) 8.439 8.346 ( -0.000 5.701 13.125) 14.309 8.523 ( 0.000 -8.869 11.735) 14.709 9.939 ( -0.000 0.975 7.002) 7.070 10.036 ( 0.000 -8.551 6.045) 10.472 12.527 ( -0.000 8.668 -12.513) 15.221 12.649 ( 0.000 0.164 -6.040) 6.042 12.790 ( 0.000 -3.662 -19.637) 19.976 13.409 ( 0.000 -1.277 -1.219) 1.766 14.514 ( -0.000 2.073 13.126) 13.289 14.608 ( -0.000 -2.332 19.565) 19.703 22.570 ( -0.000 -0.364 1.422) 1.467 22.627 ( 0.000 -5.706 1.357) 5.865 23.952 ( -0.000 1.470 -2.209) 2.654 24.036 ( 0.000 -6.398 -2.558) 6.890 25.425 ( 0.000 -0.603 -7.508) 7.533 25.527 ( 0.000 -1.391 -0.948) 1.683 25.936 ( 0.000 4.457 -16.076) 16.682 26.761 ( -0.000 4.206 19.211) 19.666 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.106 ( -0.000 0.000 12.706) 12.706 2.106 ( -0.000 0.000 12.706) 12.706 3.232 ( 0.000 -0.000 -16.541) 16.541 3.232 ( 0.000 -0.000 -16.541) 16.541 3.233 ( -0.000 0.000 19.678) 19.678 4.366 ( -0.000 0.000 31.665) 31.665 4.882 ( 0.000 -0.000 -27.201) 27.201 4.905 ( 0.000 -0.000 -13.638) 13.638 4.905 ( 0.000 -0.000 -13.638) 13.638 5.499 ( -0.000 0.000 5.876) 5.876 5.499 ( -0.000 0.000 5.876) 5.876 6.340 ( -0.000 0.000 4.956) 4.956 6.681 ( 0.000 -0.000 -9.255) 9.255 7.167 ( 0.000 -0.000 -0.549) 0.549 7.235 ( 0.000 -0.000 -11.351) 11.351 7.697 ( 0.000 -0.000 -7.952) 7.952 7.697 ( 0.000 -0.000 -7.952) 7.952 8.499 ( -0.000 0.000 19.883) 19.883 8.663 ( -0.000 0.000 11.139) 11.139 8.663 ( -0.000 0.000 11.139) 11.139 10.136 ( -0.000 0.000 11.032) 11.032 10.136 ( -0.000 0.000 11.032) 11.032 12.210 ( 0.000 -0.000 -21.322) 21.322 12.479 ( 0.000 -0.000 -10.393) 10.393 12.479 ( 0.000 -0.000 -10.393) 10.393 13.328 ( 0.000 -0.000 -4.335) 4.335 14.789 ( -0.000 0.000 13.141) 13.141 15.074 ( -0.000 0.000 23.715) 23.715 22.607 ( -0.000 0.000 2.484) 2.484 22.607 ( -0.000 0.000 2.484) 2.484 23.904 ( 0.000 -0.000 -3.891) 3.891 23.904 ( 0.000 -0.000 -3.891) 3.891 25.202 ( 0.000 -0.000 -13.035) 13.035 25.487 ( 0.000 -0.000 -1.908) 1.908 25.758 ( 0.000 -0.000 -5.681) 5.681 27.143 ( -0.000 0.000 13.729) 13.729 ======================= 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 8.27e-07 8.27e-07 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.736 ( -0.000 4.605 0.000) 4.605 2.156 ( 0.000 -31.857 -0.000) 31.857 3.088 ( -0.000 7.359 0.000) 7.359 3.190 ( 0.000 -2.456 -0.000) 2.456 3.635 ( -0.000 0.711 0.000) 0.711 3.782 ( 0.000 -12.052 -0.000) 12.052 5.137 ( -0.000 5.129 0.000) 5.129 5.206 ( 0.000 -1.477 -0.000) 1.477 5.213 ( -0.000 12.872 0.000) 12.872 5.330 ( -0.000 2.309 0.000) 2.309 5.811 ( -0.000 4.967 0.000) 4.967 5.862 ( 0.000 -0.376 -0.000) 0.376 7.004 ( -0.000 1.956 0.000) 1.956 7.042 ( 0.000 -1.570 -0.000) 1.570 7.639 ( -0.000 10.035 0.000) 10.035 7.661 ( -0.000 6.849 0.000) 6.849 8.054 ( -0.000 9.368 0.000) 9.368 8.109 ( -0.000 0.677 0.000) 0.677 8.258 ( 0.000 -8.162 -0.000) 8.162 8.305 ( 0.000 -14.544 -0.000) 14.544 9.866 ( -0.000 1.178 0.000) 1.178 9.973 ( 0.000 -9.244 -0.000) 9.244 12.637 ( -0.000 7.211 0.000) 7.211 12.711 ( -0.000 0.243 0.000) 0.243 13.175 ( -0.000 4.232 0.000) 4.232 13.298 ( 0.000 -7.471 -0.000) 7.471 14.347 ( -0.000 2.197 0.000) 2.197 14.400 ( 0.000 -2.857 -0.000) 2.857 22.556 ( 0.000 -0.346 -0.000) 0.346 22.613 ( 0.000 -5.764 -0.000) 5.764 23.975 ( -0.000 1.547 0.000) 1.547 24.062 ( 0.000 -6.673 -0.000) 6.673 25.498 ( -0.000 0.285 0.000) 0.285 25.533 ( 0.000 -3.007 -0.000) 3.007 26.310 ( -0.000 7.255 0.000) 7.255 26.365 ( -0.000 1.999 0.000) 1.999 ======================= Grid point 364 (89/90) ======================= q-point: (-0.44 -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 8.27e-07 8.27e-07 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.877 ( -0.000 0.000 8.818) 8.818 1.877 ( -0.000 0.000 8.818) 8.818 2.998 ( -0.000 0.000 2.233) 2.233 3.523 ( 0.000 -0.000 -11.141) 11.141 3.523 ( 0.000 -0.000 -11.141) 11.141 3.695 ( -0.000 0.000 31.988) 31.988 5.123 ( 0.000 -0.000 -7.244) 7.244 5.123 ( 0.000 -0.000 -7.244) 7.244 5.392 ( -0.000 0.000 4.032) 4.032 5.392 ( -0.000 0.000 4.032) 4.032 5.411 ( 0.000 -0.000 -24.677) 24.677 6.173 ( -0.000 0.000 11.830) 11.830 6.863 ( 0.000 -0.000 -8.666) 8.666 7.139 ( -0.000 0.000 3.677) 3.677 7.479 ( 0.000 -0.000 -12.881) 12.881 7.889 ( 0.000 -0.000 -10.980) 10.980 7.889 ( 0.000 -0.000 -10.980) 10.980 8.108 ( -0.000 0.000 18.445) 18.445 8.411 ( -0.000 0.000 13.401) 13.401 8.411 ( -0.000 0.000 13.401) 13.401 9.949 ( -0.000 0.000 6.814) 6.814 9.949 ( -0.000 0.000 6.814) 6.814 12.651 ( 0.000 -0.000 -6.126) 6.126 12.651 ( 0.000 -0.000 -6.126) 6.126 12.712 ( 0.000 -0.000 -27.059) 27.059 13.399 ( 0.000 -0.000 -0.413) 0.413 14.525 ( -0.000 0.000 12.065) 12.065 14.595 ( -0.000 0.000 21.035) 21.035 22.567 ( -0.000 0.000 1.406) 1.406 22.567 ( -0.000 0.000 1.406) 1.406 23.968 ( 0.000 -0.000 -2.291) 2.291 23.968 ( 0.000 -0.000 -2.291) 2.291 25.416 ( 0.000 -0.000 -7.082) 7.082 25.514 ( 0.000 -0.000 -0.525) 0.525 25.982 ( 0.000 -0.000 -16.805) 16.805 26.807 ( -0.000 0.000 19.226) 19.226 ======================= Grid point 419 (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 8.27e-07 8.27e-07 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.783 ( -0.000 0.000 0.000) 0.000 1.783 ( -0.000 0.000 0.000) 0.000 3.166 ( 0.000 0.000 0.000) 0.000 3.166 ( -0.000 0.000 0.000) 0.000 3.642 ( -0.000 0.000 0.000) 0.000 3.642 ( -0.000 0.000 0.000) 0.000 5.190 ( -0.000 0.000 0.000) 0.000 5.190 ( -0.000 0.000 0.000) 0.000 5.355 ( 0.000 -0.000 -0.000) 0.000 5.355 ( -0.000 0.000 0.000) 0.000 5.859 ( 0.000 0.000 0.000) 0.000 5.859 ( -0.000 0.000 0.000) 0.000 7.026 ( 0.000 0.000 0.000) 0.000 7.026 ( -0.000 0.000 0.000) 0.000 7.764 ( 0.000 0.000 0.000) 0.000 7.764 ( -0.000 0.000 0.000) 0.000 8.120 ( 0.000 -0.000 -0.000) 0.000 8.120 ( -0.000 0.000 0.000) 0.000 8.153 ( 0.000 -0.000 -0.000) 0.000 8.153 ( -0.000 0.000 0.000) 0.000 9.878 ( -0.000 0.000 0.000) 0.000 9.878 ( -0.000 0.000 0.000) 0.000 12.714 ( -0.000 0.000 0.000) 0.000 12.714 ( -0.000 0.000 0.000) 0.000 13.217 ( 0.000 0.000 0.000) 0.000 13.217 ( -0.000 0.000 0.000) 0.000 14.370 ( 0.000 0.000 0.000) 0.000 14.370 ( -0.000 0.000 0.000) 0.000 22.552 ( -0.000 0.000 0.000) 0.000 22.552 ( -0.000 0.000 0.000) 0.000 23.992 ( -0.000 0.000 0.000) 0.000 23.992 ( -0.000 0.000 0.000) 0.000 25.501 ( 0.000 0.000 0.000) 0.000 25.501 ( -0.000 0.000 0.000) 0.000 26.387 ( 0.000 0.000 0.000) 0.000 26.387 ( -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 17002.317 17002.317 20463.865 0.000 -0.000 0.000 3/28224 20.0 2264.566 2264.566 2647.587 0.000 -0.000 0.000 3/28224 30.0 683.269 683.269 760.645 0.000 -0.000 0.000 3/28224 40.0 323.966 323.966 355.474 0.000 -0.000 0.000 3/28224 50.0 188.573 188.573 208.319 0.000 -0.000 0.000 3/28224 60.0 124.970 124.970 139.519 0.000 -0.000 0.000 3/28224 70.0 90.499 90.499 101.911 0.000 -0.000 0.000 3/28224 80.0 69.758 69.758 79.020 0.000 -0.000 0.000 3/28224 90.0 56.257 56.257 63.966 0.000 -0.000 0.000 3/28224 100.0 46.921 46.921 53.475 0.000 -0.000 0.000 3/28224 110.0 40.152 40.152 45.827 0.000 -0.000 0.000 3/28224 120.0 35.053 35.053 40.047 0.000 -0.000 0.000 3/28224 130.0 31.092 31.092 35.549 0.000 -0.000 0.000 3/28224 140.0 27.936 27.936 31.962 0.000 -0.000 0.000 3/28224 150.0 25.367 25.367 29.042 0.000 -0.000 0.000 3/28224 160.0 23.237 23.237 26.623 0.000 -0.000 0.000 3/28224 170.0 21.444 21.444 24.590 0.000 -0.000 0.000 3/28224 180.0 19.915 19.915 22.857 0.000 -0.000 0.000 3/28224 190.0 18.596 18.596 21.365 0.000 -0.000 0.000 3/28224 200.0 17.447 17.447 20.065 0.000 -0.000 0.000 3/28224 210.0 16.436 16.436 18.925 0.000 -0.000 0.000 3/28224 220.0 15.541 15.541 17.915 0.000 -0.000 0.000 3/28224 230.0 14.742 14.742 17.015 0.000 -0.000 0.000 3/28224 240.0 14.024 14.024 16.208 0.000 -0.000 0.000 3/28224 250.0 13.376 13.376 15.479 0.000 -0.000 0.000 3/28224 260.0 12.788 12.788 14.818 0.000 -0.000 0.000 3/28224 270.0 12.252 12.252 14.215 0.000 -0.000 0.000 3/28224 280.0 11.761 11.761 13.663 0.000 -0.000 0.000 3/28224 290.0 11.310 11.310 13.155 0.000 -0.000 0.000 3/28224 300.0 10.893 10.893 12.687 0.000 -0.000 0.000 3/28224 310.0 10.507 10.507 12.253 0.000 -0.000 0.000 3/28224 320.0 10.149 10.149 11.850 0.000 -0.000 0.000 3/28224 330.0 9.816 9.816 11.474 0.000 -0.000 0.000 3/28224 340.0 9.504 9.504 11.123 0.000 -0.000 0.000 3/28224 350.0 9.213 9.213 10.795 0.000 -0.000 0.000 3/28224 360.0 8.939 8.939 10.486 0.000 -0.000 0.000 3/28224 370.0 8.682 8.682 10.195 0.000 -0.000 0.000 3/28224 380.0 8.440 8.440 9.921 0.000 -0.000 0.000 3/28224 390.0 8.212 8.212 9.662 0.000 -0.000 0.000 3/28224 400.0 7.996 7.996 9.417 0.000 -0.000 0.000 3/28224 410.0 7.791 7.791 9.184 0.000 -0.000 0.000 3/28224 420.0 7.597 7.597 8.964 0.000 -0.000 0.000 3/28224 430.0 7.413 7.413 8.754 0.000 -0.000 0.000 3/28224 440.0 7.237 7.237 8.554 0.000 -0.000 0.000 3/28224 450.0 7.070 7.070 8.363 0.000 -0.000 0.000 3/28224 460.0 6.911 6.911 8.181 0.000 -0.000 0.000 3/28224 470.0 6.759 6.759 8.007 0.000 -0.000 0.000 3/28224 480.0 6.613 6.613 7.840 0.000 -0.000 0.000 3/28224 490.0 6.474 6.474 7.681 0.000 -0.000 0.000 3/28224 500.0 6.341 6.341 7.528 0.000 -0.000 0.000 3/28224 510.0 6.213 6.213 7.381 0.000 -0.000 0.000 3/28224 520.0 6.091 6.091 7.240 0.000 -0.000 0.000 3/28224 530.0 5.973 5.973 7.104 0.000 -0.000 0.000 3/28224 540.0 5.860 5.860 6.973 0.000 -0.000 0.000 3/28224 550.0 5.751 5.751 6.847 0.000 -0.000 0.000 3/28224 560.0 5.646 5.646 6.726 0.000 -0.000 0.000 3/28224 570.0 5.545 5.545 6.609 0.000 -0.000 0.000 3/28224 580.0 5.447 5.447 6.496 0.000 -0.000 0.000 3/28224 590.0 5.353 5.353 6.387 0.000 -0.000 0.000 3/28224 600.0 5.263 5.263 6.281 0.000 -0.000 0.000 3/28224 610.0 5.175 5.175 6.180 0.000 -0.000 0.000 3/28224 620.0 5.090 5.090 6.081 0.000 -0.000 0.000 3/28224 630.0 5.008 5.008 5.985 0.000 -0.000 0.000 3/28224 640.0 4.929 4.929 5.893 0.000 -0.000 0.000 3/28224 650.0 4.852 4.852 5.803 0.000 -0.000 0.000 3/28224 660.0 4.777 4.777 5.716 0.000 -0.000 0.000 3/28224 670.0 4.705 4.705 5.632 0.000 -0.000 0.000 3/28224 680.0 4.635 4.635 5.550 0.000 -0.000 0.000 3/28224 690.0 4.567 4.567 5.470 0.000 -0.000 0.000 3/28224 700.0 4.501 4.501 5.393 0.000 -0.000 0.000 3/28224 710.0 4.437 4.437 5.318 0.000 -0.000 0.000 3/28224 720.0 4.375 4.375 5.245 0.000 -0.000 0.000 3/28224 730.0 4.314 4.314 5.174 0.000 -0.000 0.000 3/28224 740.0 4.256 4.256 5.104 0.000 -0.000 0.000 3/28224 750.0 4.198 4.198 5.037 0.000 -0.000 0.000 3/28224 760.0 4.143 4.143 4.972 0.000 -0.000 0.000 3/28224 770.0 4.088 4.088 4.908 0.000 -0.000 0.000 3/28224 780.0 4.035 4.035 4.846 0.000 -0.000 0.000 3/28224 790.0 3.984 3.984 4.785 0.000 -0.000 0.000 3/28224 800.0 3.934 3.934 4.726 0.000 -0.000 0.000 3/28224 810.0 3.885 3.885 4.668 0.000 -0.000 0.000 3/28224 820.0 3.837 3.837 4.612 0.000 -0.000 0.000 3/28224 830.0 3.791 3.791 4.557 0.000 -0.000 0.000 3/28224 840.0 3.745 3.745 4.503 0.000 -0.000 0.000 3/28224 850.0 3.701 3.701 4.451 0.000 -0.000 0.000 3/28224 860.0 3.658 3.658 4.399 0.000 -0.000 0.000 3/28224 870.0 3.615 3.615 4.349 0.000 -0.000 0.000 3/28224 880.0 3.574 3.574 4.300 0.000 -0.000 0.000 3/28224 890.0 3.534 3.534 4.252 0.000 -0.000 0.000 3/28224 900.0 3.494 3.494 4.206 0.000 -0.000 0.000 3/28224 910.0 3.456 3.456 4.160 0.000 -0.000 0.000 3/28224 920.0 3.418 3.418 4.115 0.000 -0.000 0.000 3/28224 930.0 3.381 3.381 4.071 0.000 -0.000 0.000 3/28224 940.0 3.345 3.345 4.028 0.000 -0.000 0.000 3/28224 950.0 3.309 3.309 3.986 0.000 -0.000 0.000 3/28224 960.0 3.275 3.275 3.945 0.000 -0.000 0.000 3/28224 970.0 3.241 3.241 3.905 0.000 -0.000 0.000 3/28224 980.0 3.208 3.208 3.866 0.000 -0.000 0.000 3/28224 990.0 3.175 3.175 3.827 0.000 -0.000 0.000 3/28224 1000.0 3.143 3.143 3.789 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 22:30:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|