----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:49:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.094244085000001 2.094244085000001 10.892183470000001 b 2.094244085000001 -2.094244085000001 10.892183470000001 c 2.094244085000001 2.094244085000001 -10.892183470000001 Atomic positions (fractional): *1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 *2 Ba 0.18563026454137 0.18563026454137 0.00000000000000 137.327 3 Ba 0.81436973545863 0.81436973545863 0.00000000000000 137.327 *4 Zr 0.40273889266878 0.40273889266878 0.00000000000000 91.224 5 Zr 0.59726110733122 0.59726110733122 0.00000000000000 91.224 *6 O 0.40393797128963 0.90393797128963 0.50000000000000 15.999 *7 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 *8 O 0.30692984116604 0.30692984116604 0.00000000000000 15.999 9 O 0.09606202871037 0.59606202871037 0.50000000000000 15.999 10 O 0.90393797128963 0.40393797128963 0.50000000000000 15.999 11 O 0.69307015883396 0.69307015883396 0.00000000000000 15.999 12 O 0.59606202871037 0.09606202871037 0.50000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.188488170000001 0.000000000000000 0.000000000000000 b 0.000000000000000 4.188488170000001 0.000000000000000 c 0.000000000000000 0.000000000000000 21.784366940000002 Atomic positions (fractional): *1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 1 *2 Ba 0.00000000000000 0.00000000000000 0.18563026454137 137.327 > 2 3 Ba 0.50000000000000 0.50000000000000 0.31436973545863 137.327 > 3 4 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 1 5 Ba 0.50000000000000 0.50000000000000 0.68563026454137 137.327 > 2 6 Ba 0.00000000000000 0.00000000000000 0.81436973545863 137.327 > 3 *7 Zr 0.00000000000000 0.00000000000000 0.40273889266878 91.224 > 4 8 Zr 0.50000000000000 0.50000000000000 0.09726110733122 91.224 > 5 9 Zr 0.50000000000000 0.50000000000000 0.90273889266878 91.224 > 4 10 Zr 0.00000000000000 0.00000000000000 0.59726110733122 91.224 > 5 *11 O 0.50000000000000 0.00000000000000 0.40393797128963 15.999 > 6 *12 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 7 *13 O 0.00000000000000 0.00000000000000 0.30692984116604 15.999 > 8 14 O 0.50000000000000 0.00000000000000 0.09606202871037 15.999 > 9 15 O 0.00000000000000 0.50000000000000 0.40393797128963 15.999 > 10 16 O 0.50000000000000 0.50000000000000 0.19307015883396 15.999 > 11 17 O 0.00000000000000 0.50000000000000 0.09606202871037 15.999 > 12 18 O 0.00000000000000 0.50000000000000 0.90393797128963 15.999 > 6 19 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 7 20 O 0.50000000000000 0.50000000000000 0.80692984116604 15.999 > 8 21 O 0.00000000000000 0.50000000000000 0.59606202871037 15.999 > 9 22 O 0.50000000000000 0.00000000000000 0.90393797128963 15.999 > 10 23 O 0.00000000000000 0.00000000000000 0.69307015883396 15.999 > 11 24 O 0.50000000000000 0.00000000000000 0.59606202871037 15.999 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.376976340000002 0.000000000000000 0.000000000000000 b 0.000000000000000 8.376976340000002 0.000000000000000 c 0.000000000000000 0.000000000000000 21.784366940000002 Atomic positions (fractional): *1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 1 2 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 1 3 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 1 4 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 1 *5 Ba 0.00000000000000 0.00000000000000 0.18563026454137 137.327 > 2 6 Ba 0.50000000000000 0.00000000000000 0.18563026454137 137.327 > 2 7 Ba 0.00000000000000 0.50000000000000 0.18563026454137 137.327 > 2 8 Ba 0.50000000000000 0.50000000000000 0.18563026454137 137.327 > 2 9 Ba 0.25000000000000 0.25000000000000 0.31436973545863 137.327 > 3 10 Ba 0.75000000000000 0.25000000000000 0.31436973545863 137.327 > 3 11 Ba 0.25000000000000 0.75000000000000 0.31436973545863 137.327 > 3 12 Ba 0.75000000000000 0.75000000000000 0.31436973545863 137.327 > 3 13 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 1 14 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 1 15 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 1 16 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 1 17 Ba 0.25000000000000 0.25000000000000 0.68563026454137 137.327 > 2 18 Ba 0.75000000000000 0.25000000000000 0.68563026454137 137.327 > 2 19 Ba 0.25000000000000 0.75000000000000 0.68563026454137 137.327 > 2 20 Ba 0.75000000000000 0.75000000000000 0.68563026454137 137.327 > 2 21 Ba 0.00000000000000 0.00000000000000 0.81436973545863 137.327 > 3 22 Ba 0.50000000000000 0.00000000000000 0.81436973545863 137.327 > 3 23 Ba 0.00000000000000 0.50000000000000 0.81436973545863 137.327 > 3 24 Ba 0.50000000000000 0.50000000000000 0.81436973545863 137.327 > 3 *25 Zr 0.00000000000000 0.00000000000000 0.40273889266878 91.224 > 4 26 Zr 0.50000000000000 0.00000000000000 0.40273889266878 91.224 > 4 27 Zr 0.00000000000000 0.50000000000000 0.40273889266878 91.224 > 4 28 Zr 0.50000000000000 0.50000000000000 0.40273889266878 91.224 > 4 29 Zr 0.25000000000000 0.25000000000000 0.09726110733122 91.224 > 5 30 Zr 0.75000000000000 0.25000000000000 0.09726110733122 91.224 > 5 31 Zr 0.25000000000000 0.75000000000000 0.09726110733122 91.224 > 5 32 Zr 0.75000000000000 0.75000000000000 0.09726110733122 91.224 > 5 33 Zr 0.25000000000000 0.25000000000000 0.90273889266878 91.224 > 4 34 Zr 0.75000000000000 0.25000000000000 0.90273889266878 91.224 > 4 35 Zr 0.25000000000000 0.75000000000000 0.90273889266878 91.224 > 4 36 Zr 0.75000000000000 0.75000000000000 0.90273889266878 91.224 > 4 37 Zr 0.00000000000000 0.00000000000000 0.59726110733122 91.224 > 5 38 Zr 0.50000000000000 0.00000000000000 0.59726110733122 91.224 > 5 39 Zr 0.00000000000000 0.50000000000000 0.59726110733122 91.224 > 5 40 Zr 0.50000000000000 0.50000000000000 0.59726110733122 91.224 > 5 *41 O 0.25000000000000 0.00000000000000 0.40393797128963 15.999 > 6 42 O 0.75000000000000 0.00000000000000 0.40393797128963 15.999 > 6 43 O 0.25000000000000 0.50000000000000 0.40393797128963 15.999 > 6 44 O 0.75000000000000 0.50000000000000 0.40393797128963 15.999 > 6 *45 O 0.25000000000000 0.25000000000000 0.00000000000000 15.999 > 7 46 O 0.75000000000000 0.25000000000000 0.00000000000000 15.999 > 7 47 O 0.25000000000000 0.75000000000000 0.00000000000000 15.999 > 7 48 O 0.75000000000000 0.75000000000000 0.00000000000000 15.999 > 7 *49 O 0.00000000000000 0.00000000000000 0.30692984116604 15.999 > 8 50 O 0.50000000000000 0.00000000000000 0.30692984116604 15.999 > 8 51 O 0.00000000000000 0.50000000000000 0.30692984116604 15.999 > 8 52 O 0.50000000000000 0.50000000000000 0.30692984116604 15.999 > 8 53 O 0.25000000000000 0.00000000000000 0.09606202871037 15.999 > 9 54 O 0.75000000000000 0.00000000000000 0.09606202871037 15.999 > 9 55 O 0.25000000000000 0.50000000000000 0.09606202871037 15.999 > 9 56 O 0.75000000000000 0.50000000000000 0.09606202871037 15.999 > 9 57 O 0.00000000000000 0.25000000000000 0.40393797128963 15.999 > 10 58 O 0.50000000000000 0.25000000000000 0.40393797128963 15.999 > 10 59 O 0.00000000000000 0.75000000000000 0.40393797128963 15.999 > 10 60 O 0.50000000000000 0.75000000000000 0.40393797128963 15.999 > 10 61 O 0.25000000000000 0.25000000000000 0.19307015883396 15.999 > 11 62 O 0.75000000000000 0.25000000000000 0.19307015883396 15.999 > 11 63 O 0.25000000000000 0.75000000000000 0.19307015883396 15.999 > 11 64 O 0.75000000000000 0.75000000000000 0.19307015883396 15.999 > 11 65 O 0.00000000000000 0.25000000000000 0.09606202871037 15.999 > 12 66 O 0.50000000000000 0.25000000000000 0.09606202871037 15.999 > 12 67 O 0.00000000000000 0.75000000000000 0.09606202871037 15.999 > 12 68 O 0.50000000000000 0.75000000000000 0.09606202871037 15.999 > 12 69 O 0.00000000000000 0.25000000000000 0.90393797128963 15.999 > 6 70 O 0.50000000000000 0.25000000000000 0.90393797128963 15.999 > 6 71 O 0.00000000000000 0.75000000000000 0.90393797128963 15.999 > 6 72 O 0.50000000000000 0.75000000000000 0.90393797128963 15.999 > 6 73 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 7 74 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 7 75 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 7 76 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 7 77 O 0.25000000000000 0.25000000000000 0.80692984116604 15.999 > 8 78 O 0.75000000000000 0.25000000000000 0.80692984116604 15.999 > 8 79 O 0.25000000000000 0.75000000000000 0.80692984116604 15.999 > 8 80 O 0.75000000000000 0.75000000000000 0.80692984116604 15.999 > 8 81 O 0.00000000000000 0.25000000000000 0.59606202871037 15.999 > 9 82 O 0.50000000000000 0.25000000000000 0.59606202871037 15.999 > 9 83 O 0.00000000000000 0.75000000000000 0.59606202871037 15.999 > 9 84 O 0.50000000000000 0.75000000000000 0.59606202871037 15.999 > 9 85 O 0.25000000000000 0.00000000000000 0.90393797128963 15.999 > 10 86 O 0.75000000000000 0.00000000000000 0.90393797128963 15.999 > 10 87 O 0.25000000000000 0.50000000000000 0.90393797128963 15.999 > 10 88 O 0.75000000000000 0.50000000000000 0.90393797128963 15.999 > 10 89 O 0.00000000000000 0.00000000000000 0.69307015883396 15.999 > 11 90 O 0.50000000000000 0.00000000000000 0.69307015883396 15.999 > 11 91 O 0.00000000000000 0.50000000000000 0.69307015883396 15.999 > 11 92 O 0.50000000000000 0.50000000000000 0.69307015883396 15.999 > 11 93 O 0.25000000000000 0.00000000000000 0.59606202871037 15.999 > 12 94 O 0.75000000000000 0.00000000000000 0.59606202871037 15.999 > 12 95 O 0.25000000000000 0.50000000000000 0.59606202871037 15.999 > 12 96 O 0.75000000000000 0.50000000000000 0.59606202871037 15.999 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.6884314 0.0000000 0.0000000 0.0000000 4.6884314 0.0000000 0.0000000 0.0000000 4.7345496 -------------------------- Born effective charges -------------------------- 1 Ba 2.7670291 0.0000000 0.0000000 0.0000000 2.7670291 0.0000000 0.0000000 0.0000000 2.6395789 2 Ba 2.5253014 0.0000000 0.0000000 0.0000000 2.5253014 0.0000000 0.0000000 0.0000000 2.9953118 3 Ba 2.5253014 0.0000000 0.0000000 0.0000000 2.5253014 0.0000000 0.0000000 0.0000000 2.9953118 4 Zr 5.9892104 0.0000000 0.0000000 0.0000000 5.9892104 0.0000000 0.0000000 0.0000000 5.5372269 5 Zr 5.9892104 0.0000000 0.0000000 0.0000000 5.9892104 0.0000000 0.0000000 0.0000000 5.5372269 6 O -4.7475677 0.0000000 0.0000000 0.0000000 -2.0437679 0.0000000 0.0000000 0.0000000 -1.8504750 7 O -2.0409960 0.0000000 0.0000000 0.0000000 -2.0409960 0.0000000 0.0000000 0.0000000 -4.5786838 8 O -2.0861928 0.0000000 0.0000000 0.0000000 -2.0861928 0.0000000 0.0000000 0.0000000 -3.8620362 9 O -2.0437679 0.0000000 0.0000000 0.0000000 -4.7475677 0.0000000 0.0000000 0.0000000 -1.8504750 10 O -2.0437679 0.0000000 0.0000000 0.0000000 -4.7475677 0.0000000 0.0000000 0.0000000 -1.8504750 11 O -2.0861928 0.0000000 0.0000000 0.0000000 -2.0861928 0.0000000 0.0000000 0.0000000 -3.8620362 12 O -4.7475677 0.0000000 0.0000000 0.0000000 -2.0437679 0.0000000 0.0000000 0.0000000 -1.8504750 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 6444/6444 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 462 Number of blocks in projector: 468 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 7 --- Eigsh_solver_block: 1 / 7 --- Block_size: 199 Use standard eigh solver. --- Eigsh_solver_block: 2 / 7 --- Block_size: 134 Use standard eigh solver. --- Eigsh_solver_block: 3 / 7 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 4 / 7 --- Block_size: 19 Use standard eigh solver. --- Eigsh_solver_block: 5 / 7 --- Block_size: 6 Use standard eigh solver. --- Eigsh_solver_block: 6 / 7 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 7 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (462, 449), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (6, 6), data: True |-- (19, 19), data: True |-- (102, 102), data: True |-- (134, 128), data: True |-- (199, 192), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 160 - Time: 0.319 Solver_block: 160 / 160 - Time: 0.199 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.528 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 288/288 Permutation basis: 6444/6444 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 462 Number of blocks in projector: 468 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 7 --- Eigsh_solver_block: 1 / 7 --- Block_size: 199 Use standard eigh solver. --- Eigsh_solver_block: 2 / 7 --- Block_size: 134 Use standard eigh solver. --- Eigsh_solver_block: 3 / 7 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 4 / 7 --- Block_size: 19 Use standard eigh solver. --- Eigsh_solver_block: 5 / 7 --- Block_size: 6 Use standard eigh solver. --- Eigsh_solver_block: 6 / 7 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 7 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (462, 449), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (6, 6), data: True |-- (19, 19), data: True |-- (102, 102), data: True |-- (134, 128), data: True |-- (199, 192), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 23:49:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:49:11]------------------------- 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): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.094244085000001 2.094244085000001 10.892183470000001 b 2.094244085000001 -2.094244085000001 10.892183470000001 c 2.094244085000001 2.094244085000001 -10.892183470000001 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 2 Ba 0.18563026454137 0.18563026454137 0.00000000000000 137.327 3 Ba 0.81436973545863 0.81436973545863 0.00000000000000 137.327 4 Zr 0.40273889266878 0.40273889266878 0.00000000000000 91.224 5 Zr 0.59726110733122 0.59726110733122 0.00000000000000 91.224 6 O 0.40393797128963 0.90393797128963 0.50000000000000 15.999 7 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 8 O 0.30692984116604 0.30692984116604 0.00000000000000 15.999 9 O 0.09606202871037 0.59606202871037 0.50000000000000 15.999 10 O 0.90393797128963 0.40393797128963 0.50000000000000 15.999 11 O 0.69307015883396 0.69307015883396 0.00000000000000 15.999 12 O 0.59606202871037 0.09606202871037 0.50000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.376976340000002 0.000000000000000 0.000000000000000 b 0.000000000000000 8.376976340000002 0.000000000000000 c 0.000000000000000 0.000000000000000 21.784366940000002 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 1 2 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 1 3 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 1 4 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 1 5 Ba 0.00000000000000 0.00000000000000 0.18563026454137 137.327 > 5 6 Ba 0.50000000000000 0.00000000000000 0.18563026454137 137.327 > 5 7 Ba 0.00000000000000 0.50000000000000 0.18563026454137 137.327 > 5 8 Ba 0.50000000000000 0.50000000000000 0.18563026454137 137.327 > 5 9 Ba 0.25000000000000 0.25000000000000 0.31436973545863 137.327 > 9 10 Ba 0.75000000000000 0.25000000000000 0.31436973545863 137.327 > 9 11 Ba 0.25000000000000 0.75000000000000 0.31436973545863 137.327 > 9 12 Ba 0.75000000000000 0.75000000000000 0.31436973545863 137.327 > 9 13 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 1 14 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 1 15 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 1 16 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 1 17 Ba 0.25000000000000 0.25000000000000 0.68563026454137 137.327 > 5 18 Ba 0.75000000000000 0.25000000000000 0.68563026454137 137.327 > 5 19 Ba 0.25000000000000 0.75000000000000 0.68563026454137 137.327 > 5 20 Ba 0.75000000000000 0.75000000000000 0.68563026454137 137.327 > 5 21 Ba 0.00000000000000 0.00000000000000 0.81436973545863 137.327 > 9 22 Ba 0.50000000000000 0.00000000000000 0.81436973545863 137.327 > 9 23 Ba 0.00000000000000 0.50000000000000 0.81436973545863 137.327 > 9 24 Ba 0.50000000000000 0.50000000000000 0.81436973545863 137.327 > 9 25 Zr 0.00000000000000 0.00000000000000 0.40273889266878 91.224 > 25 26 Zr 0.50000000000000 0.00000000000000 0.40273889266878 91.224 > 25 27 Zr 0.00000000000000 0.50000000000000 0.40273889266878 91.224 > 25 28 Zr 0.50000000000000 0.50000000000000 0.40273889266878 91.224 > 25 29 Zr 0.25000000000000 0.25000000000000 0.09726110733122 91.224 > 29 30 Zr 0.75000000000000 0.25000000000000 0.09726110733122 91.224 > 29 31 Zr 0.25000000000000 0.75000000000000 0.09726110733122 91.224 > 29 32 Zr 0.75000000000000 0.75000000000000 0.09726110733122 91.224 > 29 33 Zr 0.25000000000000 0.25000000000000 0.90273889266878 91.224 > 25 34 Zr 0.75000000000000 0.25000000000000 0.90273889266878 91.224 > 25 35 Zr 0.25000000000000 0.75000000000000 0.90273889266878 91.224 > 25 36 Zr 0.75000000000000 0.75000000000000 0.90273889266878 91.224 > 25 37 Zr 0.00000000000000 0.00000000000000 0.59726110733122 91.224 > 29 38 Zr 0.50000000000000 0.00000000000000 0.59726110733122 91.224 > 29 39 Zr 0.00000000000000 0.50000000000000 0.59726110733122 91.224 > 29 40 Zr 0.50000000000000 0.50000000000000 0.59726110733122 91.224 > 29 41 O 0.25000000000000 0.00000000000000 0.40393797128963 15.999 > 41 42 O 0.75000000000000 0.00000000000000 0.40393797128963 15.999 > 41 43 O 0.25000000000000 0.50000000000000 0.40393797128963 15.999 > 41 44 O 0.75000000000000 0.50000000000000 0.40393797128963 15.999 > 41 45 O 0.25000000000000 0.25000000000000 0.00000000000000 15.999 > 45 46 O 0.75000000000000 0.25000000000000 0.00000000000000 15.999 > 45 47 O 0.25000000000000 0.75000000000000 0.00000000000000 15.999 > 45 48 O 0.75000000000000 0.75000000000000 0.00000000000000 15.999 > 45 49 O 0.00000000000000 0.00000000000000 0.30692984116604 15.999 > 49 50 O 0.50000000000000 0.00000000000000 0.30692984116604 15.999 > 49 51 O 0.00000000000000 0.50000000000000 0.30692984116604 15.999 > 49 52 O 0.50000000000000 0.50000000000000 0.30692984116604 15.999 > 49 53 O 0.25000000000000 0.00000000000000 0.09606202871037 15.999 > 53 54 O 0.75000000000000 0.00000000000000 0.09606202871037 15.999 > 53 55 O 0.25000000000000 0.50000000000000 0.09606202871037 15.999 > 53 56 O 0.75000000000000 0.50000000000000 0.09606202871037 15.999 > 53 57 O 0.00000000000000 0.25000000000000 0.40393797128963 15.999 > 57 58 O 0.50000000000000 0.25000000000000 0.40393797128963 15.999 > 57 59 O 0.00000000000000 0.75000000000000 0.40393797128963 15.999 > 57 60 O 0.50000000000000 0.75000000000000 0.40393797128963 15.999 > 57 61 O 0.25000000000000 0.25000000000000 0.19307015883396 15.999 > 61 62 O 0.75000000000000 0.25000000000000 0.19307015883396 15.999 > 61 63 O 0.25000000000000 0.75000000000000 0.19307015883396 15.999 > 61 64 O 0.75000000000000 0.75000000000000 0.19307015883396 15.999 > 61 65 O 0.00000000000000 0.25000000000000 0.09606202871037 15.999 > 65 66 O 0.50000000000000 0.25000000000000 0.09606202871037 15.999 > 65 67 O 0.00000000000000 0.75000000000000 0.09606202871037 15.999 > 65 68 O 0.50000000000000 0.75000000000000 0.09606202871037 15.999 > 65 69 O 0.00000000000000 0.25000000000000 0.90393797128963 15.999 > 41 70 O 0.50000000000000 0.25000000000000 0.90393797128963 15.999 > 41 71 O 0.00000000000000 0.75000000000000 0.90393797128963 15.999 > 41 72 O 0.50000000000000 0.75000000000000 0.90393797128963 15.999 > 41 73 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 45 74 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 45 75 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 45 76 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 45 77 O 0.25000000000000 0.25000000000000 0.80692984116604 15.999 > 49 78 O 0.75000000000000 0.25000000000000 0.80692984116604 15.999 > 49 79 O 0.25000000000000 0.75000000000000 0.80692984116604 15.999 > 49 80 O 0.75000000000000 0.75000000000000 0.80692984116604 15.999 > 49 81 O 0.00000000000000 0.25000000000000 0.59606202871037 15.999 > 53 82 O 0.50000000000000 0.25000000000000 0.59606202871037 15.999 > 53 83 O 0.00000000000000 0.75000000000000 0.59606202871037 15.999 > 53 84 O 0.50000000000000 0.75000000000000 0.59606202871037 15.999 > 53 85 O 0.25000000000000 0.00000000000000 0.90393797128963 15.999 > 57 86 O 0.75000000000000 0.00000000000000 0.90393797128963 15.999 > 57 87 O 0.25000000000000 0.50000000000000 0.90393797128963 15.999 > 57 88 O 0.75000000000000 0.50000000000000 0.90393797128963 15.999 > 57 89 O 0.00000000000000 0.00000000000000 0.69307015883396 15.999 > 61 90 O 0.50000000000000 0.00000000000000 0.69307015883396 15.999 > 61 91 O 0.00000000000000 0.50000000000000 0.69307015883396 15.999 > 61 92 O 0.50000000000000 0.50000000000000 0.69307015883396 15.999 > 61 93 O 0.25000000000000 0.00000000000000 0.59606202871037 15.999 > 65 94 O 0.75000000000000 0.00000000000000 0.59606202871037 15.999 > 65 95 O 0.25000000000000 0.50000000000000 0.59606202871037 15.999 > 65 96 O 0.75000000000000 0.50000000000000 0.59606202871037 15.999 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.6884314 0.0000000 0.0000000 0.0000000 4.6884314 0.0000000 0.0000000 0.0000000 4.7345496 -------------------------- Born effective charges -------------------------- 1 Ba 2.7670291 0.0000000 0.0000000 0.0000000 2.7670291 0.0000000 0.0000000 0.0000000 2.6395789 2 Ba 2.5253014 0.0000000 0.0000000 0.0000000 2.5253014 0.0000000 0.0000000 0.0000000 2.9953118 3 Ba 2.5253014 0.0000000 0.0000000 0.0000000 2.5253014 0.0000000 0.0000000 0.0000000 2.9953118 4 Zr 5.9892104 0.0000000 0.0000000 0.0000000 5.9892104 0.0000000 0.0000000 0.0000000 5.5372269 5 Zr 5.9892104 0.0000000 0.0000000 0.0000000 5.9892104 0.0000000 0.0000000 0.0000000 5.5372269 6 O -4.7475677 0.0000000 0.0000000 0.0000000 -2.0437679 0.0000000 0.0000000 0.0000000 -1.8504750 7 O -2.0409960 0.0000000 0.0000000 0.0000000 -2.0409960 0.0000000 0.0000000 0.0000000 -4.5786838 8 O -2.0861928 0.0000000 0.0000000 0.0000000 -2.0861928 0.0000000 0.0000000 0.0000000 -3.8620362 9 O -2.0437679 0.0000000 0.0000000 0.0000000 -4.7475677 0.0000000 0.0000000 0.0000000 -1.8504750 10 O -2.0437679 0.0000000 0.0000000 0.0000000 -4.7475677 0.0000000 0.0000000 0.0000000 -1.8504750 11 O -2.0861928 0.0000000 0.0000000 0.0000000 -2.0861928 0.0000000 0.0000000 0.0000000 -3.8620362 12 O -4.7475677 0.0000000 0.0000000 0.0000000 -2.0437679 0.0000000 0.0000000 0.0000000 -1.8504750 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 5, 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[ 25, 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 45, 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[ 49, 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: 0.00000015 (xzx) 0.00000015 (xzx) 0.00000015 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:49:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:49:19]------------------------- 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): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.094244085000001 2.094244085000001 10.892183470000001 b 2.094244085000001 -2.094244085000001 10.892183470000001 c 2.094244085000001 2.094244085000001 -10.892183470000001 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 2 Ba 0.18563026454137 0.18563026454137 0.00000000000000 137.327 3 Ba 0.81436973545863 0.81436973545863 0.00000000000000 137.327 4 Zr 0.40273889266878 0.40273889266878 0.00000000000000 91.224 5 Zr 0.59726110733122 0.59726110733122 0.00000000000000 91.224 6 O 0.40393797128963 0.90393797128963 0.50000000000000 15.999 7 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 8 O 0.30692984116604 0.30692984116604 0.00000000000000 15.999 9 O 0.09606202871037 0.59606202871037 0.50000000000000 15.999 10 O 0.90393797128963 0.40393797128963 0.50000000000000 15.999 11 O 0.69307015883396 0.69307015883396 0.00000000000000 15.999 12 O 0.59606202871037 0.09606202871037 0.50000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.376976340000002 0.000000000000000 0.000000000000000 b 0.000000000000000 8.376976340000002 0.000000000000000 c 0.000000000000000 0.000000000000000 21.784366940000002 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 1 2 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 1 3 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 1 4 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 1 5 Ba 0.00000000000000 0.00000000000000 0.18563026454137 137.327 > 5 6 Ba 0.50000000000000 0.00000000000000 0.18563026454137 137.327 > 5 7 Ba 0.00000000000000 0.50000000000000 0.18563026454137 137.327 > 5 8 Ba 0.50000000000000 0.50000000000000 0.18563026454137 137.327 > 5 9 Ba 0.25000000000000 0.25000000000000 0.31436973545863 137.327 > 9 10 Ba 0.75000000000000 0.25000000000000 0.31436973545863 137.327 > 9 11 Ba 0.25000000000000 0.75000000000000 0.31436973545863 137.327 > 9 12 Ba 0.75000000000000 0.75000000000000 0.31436973545863 137.327 > 9 13 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 1 14 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 1 15 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 1 16 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 1 17 Ba 0.25000000000000 0.25000000000000 0.68563026454137 137.327 > 5 18 Ba 0.75000000000000 0.25000000000000 0.68563026454137 137.327 > 5 19 Ba 0.25000000000000 0.75000000000000 0.68563026454137 137.327 > 5 20 Ba 0.75000000000000 0.75000000000000 0.68563026454137 137.327 > 5 21 Ba 0.00000000000000 0.00000000000000 0.81436973545863 137.327 > 9 22 Ba 0.50000000000000 0.00000000000000 0.81436973545863 137.327 > 9 23 Ba 0.00000000000000 0.50000000000000 0.81436973545863 137.327 > 9 24 Ba 0.50000000000000 0.50000000000000 0.81436973545863 137.327 > 9 25 Zr 0.00000000000000 0.00000000000000 0.40273889266878 91.224 > 25 26 Zr 0.50000000000000 0.00000000000000 0.40273889266878 91.224 > 25 27 Zr 0.00000000000000 0.50000000000000 0.40273889266878 91.224 > 25 28 Zr 0.50000000000000 0.50000000000000 0.40273889266878 91.224 > 25 29 Zr 0.25000000000000 0.25000000000000 0.09726110733122 91.224 > 29 30 Zr 0.75000000000000 0.25000000000000 0.09726110733122 91.224 > 29 31 Zr 0.25000000000000 0.75000000000000 0.09726110733122 91.224 > 29 32 Zr 0.75000000000000 0.75000000000000 0.09726110733122 91.224 > 29 33 Zr 0.25000000000000 0.25000000000000 0.90273889266878 91.224 > 25 34 Zr 0.75000000000000 0.25000000000000 0.90273889266878 91.224 > 25 35 Zr 0.25000000000000 0.75000000000000 0.90273889266878 91.224 > 25 36 Zr 0.75000000000000 0.75000000000000 0.90273889266878 91.224 > 25 37 Zr 0.00000000000000 0.00000000000000 0.59726110733122 91.224 > 29 38 Zr 0.50000000000000 0.00000000000000 0.59726110733122 91.224 > 29 39 Zr 0.00000000000000 0.50000000000000 0.59726110733122 91.224 > 29 40 Zr 0.50000000000000 0.50000000000000 0.59726110733122 91.224 > 29 41 O 0.25000000000000 0.00000000000000 0.40393797128963 15.999 > 41 42 O 0.75000000000000 0.00000000000000 0.40393797128963 15.999 > 41 43 O 0.25000000000000 0.50000000000000 0.40393797128963 15.999 > 41 44 O 0.75000000000000 0.50000000000000 0.40393797128963 15.999 > 41 45 O 0.25000000000000 0.25000000000000 0.00000000000000 15.999 > 45 46 O 0.75000000000000 0.25000000000000 0.00000000000000 15.999 > 45 47 O 0.25000000000000 0.75000000000000 0.00000000000000 15.999 > 45 48 O 0.75000000000000 0.75000000000000 0.00000000000000 15.999 > 45 49 O 0.00000000000000 0.00000000000000 0.30692984116604 15.999 > 49 50 O 0.50000000000000 0.00000000000000 0.30692984116604 15.999 > 49 51 O 0.00000000000000 0.50000000000000 0.30692984116604 15.999 > 49 52 O 0.50000000000000 0.50000000000000 0.30692984116604 15.999 > 49 53 O 0.25000000000000 0.00000000000000 0.09606202871037 15.999 > 53 54 O 0.75000000000000 0.00000000000000 0.09606202871037 15.999 > 53 55 O 0.25000000000000 0.50000000000000 0.09606202871037 15.999 > 53 56 O 0.75000000000000 0.50000000000000 0.09606202871037 15.999 > 53 57 O 0.00000000000000 0.25000000000000 0.40393797128963 15.999 > 57 58 O 0.50000000000000 0.25000000000000 0.40393797128963 15.999 > 57 59 O 0.00000000000000 0.75000000000000 0.40393797128963 15.999 > 57 60 O 0.50000000000000 0.75000000000000 0.40393797128963 15.999 > 57 61 O 0.25000000000000 0.25000000000000 0.19307015883396 15.999 > 61 62 O 0.75000000000000 0.25000000000000 0.19307015883396 15.999 > 61 63 O 0.25000000000000 0.75000000000000 0.19307015883396 15.999 > 61 64 O 0.75000000000000 0.75000000000000 0.19307015883396 15.999 > 61 65 O 0.00000000000000 0.25000000000000 0.09606202871037 15.999 > 65 66 O 0.50000000000000 0.25000000000000 0.09606202871037 15.999 > 65 67 O 0.00000000000000 0.75000000000000 0.09606202871037 15.999 > 65 68 O 0.50000000000000 0.75000000000000 0.09606202871037 15.999 > 65 69 O 0.00000000000000 0.25000000000000 0.90393797128963 15.999 > 41 70 O 0.50000000000000 0.25000000000000 0.90393797128963 15.999 > 41 71 O 0.00000000000000 0.75000000000000 0.90393797128963 15.999 > 41 72 O 0.50000000000000 0.75000000000000 0.90393797128963 15.999 > 41 73 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 45 74 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 45 75 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 45 76 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 45 77 O 0.25000000000000 0.25000000000000 0.80692984116604 15.999 > 49 78 O 0.75000000000000 0.25000000000000 0.80692984116604 15.999 > 49 79 O 0.25000000000000 0.75000000000000 0.80692984116604 15.999 > 49 80 O 0.75000000000000 0.75000000000000 0.80692984116604 15.999 > 49 81 O 0.00000000000000 0.25000000000000 0.59606202871037 15.999 > 53 82 O 0.50000000000000 0.25000000000000 0.59606202871037 15.999 > 53 83 O 0.00000000000000 0.75000000000000 0.59606202871037 15.999 > 53 84 O 0.50000000000000 0.75000000000000 0.59606202871037 15.999 > 53 85 O 0.25000000000000 0.00000000000000 0.90393797128963 15.999 > 57 86 O 0.75000000000000 0.00000000000000 0.90393797128963 15.999 > 57 87 O 0.25000000000000 0.50000000000000 0.90393797128963 15.999 > 57 88 O 0.75000000000000 0.50000000000000 0.90393797128963 15.999 > 57 89 O 0.00000000000000 0.00000000000000 0.69307015883396 15.999 > 61 90 O 0.50000000000000 0.00000000000000 0.69307015883396 15.999 > 61 91 O 0.00000000000000 0.50000000000000 0.69307015883396 15.999 > 61 92 O 0.50000000000000 0.50000000000000 0.69307015883396 15.999 > 61 93 O 0.25000000000000 0.00000000000000 0.59606202871037 15.999 > 65 94 O 0.75000000000000 0.00000000000000 0.59606202871037 15.999 > 65 95 O 0.25000000000000 0.50000000000000 0.59606202871037 15.999 > 65 96 O 0.75000000000000 0.50000000000000 0.59606202871037 15.999 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.6884314 0.0000000 0.0000000 0.0000000 4.6884314 0.0000000 0.0000000 0.0000000 4.7345496 -------------------------- Born effective charges -------------------------- 1 Ba 2.7670291 0.0000000 0.0000000 0.0000000 2.7670291 0.0000000 0.0000000 0.0000000 2.6395789 2 Ba 2.5253014 0.0000000 0.0000000 0.0000000 2.5253014 0.0000000 0.0000000 0.0000000 2.9953118 3 Ba 2.5253014 0.0000000 0.0000000 0.0000000 2.5253014 0.0000000 0.0000000 0.0000000 2.9953118 4 Zr 5.9892104 0.0000000 0.0000000 0.0000000 5.9892104 0.0000000 0.0000000 0.0000000 5.5372269 5 Zr 5.9892104 0.0000000 0.0000000 0.0000000 5.9892104 0.0000000 0.0000000 0.0000000 5.5372269 6 O -4.7475677 0.0000000 0.0000000 0.0000000 -2.0437679 0.0000000 0.0000000 0.0000000 -1.8504750 7 O -2.0409960 0.0000000 0.0000000 0.0000000 -2.0409960 0.0000000 0.0000000 0.0000000 -4.5786838 8 O -2.0861928 0.0000000 0.0000000 0.0000000 -2.0861928 0.0000000 0.0000000 0.0000000 -3.8620362 9 O -2.0437679 0.0000000 0.0000000 0.0000000 -4.7475677 0.0000000 0.0000000 0.0000000 -1.8504750 10 O -2.0437679 0.0000000 0.0000000 0.0000000 -4.7475677 0.0000000 0.0000000 0.0000000 -1.8504750 11 O -2.0861928 0.0000000 0.0000000 0.0000000 -2.0861928 0.0000000 0.0000000 0.0000000 -3.8620362 12 O -4.7475677 0.0000000 0.0000000 0.0000000 -2.0437679 0.0000000 0.0000000 0.0000000 -1.8504750 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000015 (xzx) 0.00000015 (xzx) 0.00000015 (xxz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 2 12 24 ] Grid generation matrix: [ 0 12 12 ] [ 12 0 12 ] [ 2 2 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: 0.72, Number of G-points: 275, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/77) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 77 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 1.967 ( 0.000 0.000 0.000) 0.000 1.967 ( 0.000 0.000 0.000) 0.000 2.249 ( 0.000 0.000 0.000) 0.000 2.249 ( 0.000 0.000 0.000) 0.000 3.150 ( 0.000 0.000 0.000) 0.000 3.150 ( 0.000 0.000 0.000) 0.000 3.627 ( 0.000 0.000 0.000) 0.000 3.627 ( 0.000 0.000 0.000) 0.000 3.840 ( 0.000 0.000 0.000) 0.000 4.075 ( 0.000 0.000 0.000) 0.000 4.308 ( 0.000 0.000 0.000) 0.000 4.979 ( 0.000 0.000 0.000) 0.000 4.979 ( 0.000 0.000 0.000) 0.000 5.718 ( 0.000 0.000 0.000) 0.000 5.809 ( 0.000 0.000 0.000) 0.000 5.809 ( 0.000 0.000 0.000) 0.000 5.825 ( 0.000 0.000 0.000) 0.000 5.825 ( 0.000 0.000 0.000) 0.000 6.024 ( 0.000 0.000 0.000) 0.000 6.024 ( 0.000 0.000 0.000) 0.000 6.573 ( 0.000 0.000 0.000) 0.000 7.040 ( 0.000 0.000 0.000) 0.000 7.040 ( 0.000 0.000 0.000) 0.000 7.100 ( 0.000 0.000 0.000) 0.000 8.354 ( 0.000 0.000 0.000) 0.000 11.836 ( 0.000 0.000 0.000) 0.000 13.375 ( 0.000 0.000 0.000) 0.000 15.044 ( 0.000 0.000 0.000) 0.000 15.044 ( 0.000 0.000 0.000) 0.000 15.214 ( 0.000 0.000 0.000) 0.000 15.214 ( 0.000 0.000 0.000) 0.000 16.535 ( 0.000 0.000 0.000) 0.000 19.631 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/77) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.320 ( 0.000 0.000 0.000) 0.000 2.374 ( 0.000 -0.000 -0.000) 0.000 2.390 ( 0.000 -0.000 -0.000) 0.000 2.416 ( 0.000 0.000 0.000) 0.000 2.508 ( 0.000 0.000 0.000) 0.000 2.642 ( 0.000 0.000 0.000) 0.000 3.027 ( -0.000 0.000 0.000) 0.000 3.061 ( 0.000 0.000 0.000) 0.000 3.299 ( 0.000 -0.000 -0.000) 0.000 3.668 ( 0.000 0.000 0.000) 0.000 3.835 ( 0.000 0.000 0.000) 0.000 4.172 ( 0.000 -0.000 -0.000) 0.000 4.792 ( 0.000 0.000 0.000) 0.000 4.954 ( 0.000 -0.000 -0.000) 0.000 5.731 ( 0.000 0.000 0.000) 0.000 5.809 ( 0.000 0.000 0.000) 0.000 6.130 ( 0.000 -0.000 -0.000) 0.000 6.491 ( 0.000 0.000 0.000) 0.000 6.554 ( 0.000 0.000 0.000) 0.000 6.805 ( 0.000 0.000 0.000) 0.000 7.560 ( 0.000 0.000 0.000) 0.000 7.652 ( 0.000 0.000 0.000) 0.000 7.998 ( 0.000 0.000 0.000) 0.000 8.200 ( 0.000 -0.000 -0.000) 0.000 9.289 ( 0.000 -0.000 -0.000) 0.000 9.513 ( 0.000 -0.000 -0.000) 0.000 10.999 ( 0.000 0.000 0.000) 0.000 11.115 ( -0.000 -0.000 -0.000) 0.000 12.291 ( 0.000 0.000 0.000) 0.000 13.644 ( 0.000 0.000 0.000) 0.000 14.372 ( 0.000 0.000 0.000) 0.000 14.660 ( 0.000 -0.000 -0.000) 0.000 14.856 ( 0.000 0.000 0.000) 0.000 15.717 ( 0.000 0.000 0.000) 0.000 21.572 ( 0.000 0.000 0.000) 0.000 22.058 ( 0.000 -0.000 -0.000) 0.000 ======================= Grid point 3 (3/77) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( 21.229 21.229 0.000) 30.022 1.125 ( 23.571 23.571 0.000) 33.334 1.642 ( 35.477 35.477 0.000) 50.173 2.158 ( 7.587 7.587 0.000) 10.730 2.175 ( -2.733 -2.733 0.000) 3.865 2.190 ( 8.177 8.177 0.000) 11.564 2.305 ( 2.658 2.658 0.000) 3.759 3.427 ( 13.628 13.628 0.000) 19.272 3.480 ( -9.928 -9.928 0.000) 14.041 3.772 ( -7.020 -7.020 0.000) 9.928 3.879 ( 11.691 11.691 0.000) 16.534 3.968 ( 6.224 6.224 0.000) 8.801 4.467 ( 13.528 13.528 0.000) 19.131 4.586 ( 13.085 13.085 0.000) 18.505 5.071 ( 1.904 1.904 0.000) 2.693 5.266 ( 5.188 5.188 0.000) 7.337 5.746 ( 7.156 7.156 0.000) 10.121 5.747 ( -4.261 -4.261 0.000) 6.026 5.961 ( 1.682 1.682 0.000) 2.379 5.987 ( 4.953 4.953 0.000) 7.005 6.033 ( 6.045 6.045 0.000) 8.548 6.196 ( -12.136 -12.136 0.000) 17.162 6.776 ( 33.883 33.883 0.000) 47.918 7.012 ( 1.259 1.259 0.000) 1.781 7.032 ( 17.892 17.892 0.000) 25.304 8.050 ( 24.026 24.026 0.000) 33.978 8.440 ( 4.584 4.584 0.000) 6.483 10.968 ( 3.524 3.524 0.000) 4.984 11.847 ( 0.435 0.435 0.000) 0.614 13.349 ( -1.016 -1.016 0.000) 1.437 15.090 ( 2.146 2.146 0.000) 3.035 15.121 ( 3.913 3.913 0.000) 5.534 15.269 ( 2.870 2.870 0.000) 4.059 16.126 ( -17.653 -17.653 0.000) 24.965 19.949 ( 14.932 14.932 0.000) 21.118 20.037 ( 12.325 12.325 0.000) 17.431 ======================= Grid point 4 (4/77) ======================= q-point: ( 0.00 -0.50 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.304 ( -5.353 0.016 -1.364) 5.524 2.309 ( -3.877 0.983 -0.096) 4.001 2.354 ( -3.220 2.247 1.257) 4.123 2.409 ( -5.044 -0.680 2.114) 5.511 2.451 ( 1.072 2.790 0.313) 3.005 2.694 ( 1.741 -1.245 -2.280) 3.127 2.941 ( -4.638 1.115 2.630) 5.448 3.154 ( 8.375 -1.422 -2.524) 8.862 3.369 ( 7.258 -5.287 -13.899) 16.548 3.628 ( 0.878 -5.880 10.785) 12.315 4.033 ( -4.057 24.290 -1.499) 24.673 4.378 ( -1.437 13.456 -1.910) 13.666 4.753 ( -8.579 5.474 -4.928) 11.307 5.057 ( 2.920 13.376 10.836) 17.460 5.663 ( 0.490 -15.651 0.177) 15.660 6.015 ( -3.735 1.310 0.196) 3.963 6.088 ( -3.508 19.697 1.621) 20.072 6.141 ( -7.481 -22.833 -0.972) 24.047 6.218 ( -4.150 -19.686 -3.515) 20.424 6.592 ( -11.065 -5.199 6.508) 13.850 7.451 ( -2.805 -5.487 -0.732) 6.205 7.817 ( -1.467 16.527 -0.040) 16.592 8.120 ( -14.794 21.976 -0.159) 26.492 8.151 ( -14.610 9.187 -0.771) 17.276 9.347 ( -10.242 9.148 -2.280) 13.920 9.453 ( -10.229 9.976 -1.744) 14.394 10.668 ( -24.459 -0.096 -2.236) 24.561 11.177 ( 2.702 -3.254 1.468) 4.477 12.181 ( -5.193 -5.134 3.748) 8.208 13.594 ( -0.566 -3.986 -10.269) 11.030 14.368 ( 6.009 -5.877 12.560) 15.113 14.838 ( 3.003 13.528 -0.328) 13.861 15.072 ( 2.608 17.259 0.030) 17.455 15.708 ( -0.416 -0.294 -2.878) 2.922 21.536 ( -10.100 6.303 -0.740) 11.928 21.956 ( -14.939 5.292 0.420) 15.854 ======================= Grid point 5 (5/77) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( 16.841 16.841 0.000) 23.817 1.813 ( 11.679 11.679 0.000) 16.517 2.092 ( 1.112 1.112 0.000) 1.573 2.434 ( 5.539 5.539 0.000) 7.833 2.441 ( 3.866 3.866 0.000) 5.468 2.468 ( 5.032 5.032 0.000) 7.117 2.645 ( 11.476 11.476 0.000) 16.229 3.126 ( -6.352 -6.352 0.000) 8.983 3.597 ( -0.935 -0.935 0.000) 1.323 4.085 ( 1.957 1.957 0.000) 2.768 4.095 ( 15.440 15.440 0.000) 21.836 4.405 ( 12.637 12.637 0.000) 17.871 4.892 ( -9.913 -9.913 0.000) 14.019 5.009 ( -8.238 -8.238 0.000) 11.650 5.244 ( 14.353 14.353 0.000) 20.298 5.260 ( 18.163 18.163 0.000) 25.686 5.478 ( -10.690 -10.690 0.000) 15.118 5.535 ( -7.227 -7.227 0.000) 10.220 6.268 ( 11.883 11.883 0.000) 16.805 6.519 ( 18.196 18.196 0.000) 25.733 6.532 ( 26.146 26.146 0.000) 36.977 6.734 ( 23.000 23.000 0.000) 32.527 7.110 ( 3.946 3.946 0.000) 5.580 7.802 ( 19.622 19.622 0.000) 27.749 8.131 ( 26.928 26.928 0.000) 38.082 8.811 ( 17.489 17.489 0.000) 24.733 8.940 ( 20.270 20.270 0.000) 28.667 11.114 ( 2.787 2.787 0.000) 3.942 11.860 ( 0.213 0.213 0.000) 0.301 13.311 ( -0.943 -0.943 0.000) 1.333 15.190 ( 2.506 2.506 0.000) 3.544 15.355 ( 7.710 7.710 0.000) 10.903 15.362 ( -18.911 -18.911 0.000) 26.744 15.454 ( 6.548 6.548 0.000) 9.261 20.621 ( 16.497 16.497 0.000) 23.330 20.706 ( 21.798 21.798 0.000) 30.828 ======================= Grid point 6 (6/77) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.203 ( -6.192 2.267 -1.643) 6.795 2.217 ( -9.352 3.603 1.129) 10.085 2.298 ( -5.640 2.750 0.040) 6.275 2.395 ( -0.884 4.096 4.810) 6.379 2.569 ( 1.347 4.543 -3.074) 5.649 2.666 ( -1.209 -0.547 -2.668) 2.979 2.889 ( -1.944 -1.742 2.690) 3.748 3.123 ( -1.727 -5.684 -10.399) 11.976 3.470 ( 8.613 -0.949 -1.145) 8.741 3.692 ( 17.830 -4.710 1.103) 18.475 4.301 ( -4.339 6.218 -4.882) 9.018 4.498 ( -2.712 4.280 4.710) 6.919 4.835 ( -6.187 19.395 4.429) 20.834 5.155 ( -3.559 -22.071 -0.780) 22.369 5.324 ( -2.060 -19.818 3.955) 20.314 5.431 ( -2.403 -28.109 -2.292) 28.305 5.476 ( -3.151 -9.121 3.646) 10.316 6.082 ( -22.105 -3.545 4.500) 22.836 6.377 ( -2.607 39.365 2.225) 39.513 6.862 ( -4.284 39.813 2.959) 40.152 7.347 ( -4.565 5.281 -1.777) 7.203 7.887 ( -29.495 9.940 0.607) 31.131 8.125 ( -27.673 20.078 -0.521) 34.194 8.214 ( -5.720 23.647 -2.313) 24.439 9.141 ( -21.372 7.686 -5.017) 23.260 9.578 ( -10.608 17.485 -1.208) 20.487 10.153 ( -31.055 7.504 -5.136) 32.359 11.105 ( -0.261 -4.782 3.632) 6.010 11.940 ( -4.991 -6.646 4.174) 9.301 13.495 ( 0.692 -5.138 -14.296) 15.207 14.379 ( 10.120 -9.407 19.159) 23.621 15.210 ( 4.330 12.756 -2.836) 13.766 15.531 ( 1.068 21.225 -0.049) 21.252 15.701 ( -3.375 3.786 -2.936) 5.860 21.427 ( -19.070 12.767 -0.837) 22.964 21.727 ( -24.296 13.008 0.505) 27.564 ======================= Grid point 7 (7/77) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.130 ( 4.813 4.813 0.000) 6.806 2.185 ( 9.601 9.601 0.000) 13.578 2.247 ( 5.796 5.796 0.000) 8.197 2.550 ( -0.049 -0.049 0.000) 0.069 2.579 ( 1.686 1.686 0.000) 2.384 2.582 ( 2.692 2.692 0.000) 3.807 2.725 ( -3.462 -3.462 0.000) 4.896 3.056 ( 2.522 2.522 0.000) 3.567 3.604 ( -1.109 -1.109 0.000) 1.568 3.949 ( -17.978 -17.978 0.000) 25.425 4.159 ( 1.033 1.033 0.000) 1.461 4.514 ( -13.079 -13.079 0.000) 18.496 4.763 ( 2.051 2.051 0.000) 2.900 4.910 ( -2.588 -2.588 0.000) 3.660 5.128 ( 0.463 0.463 0.000) 0.655 5.128 ( -10.650 -10.650 0.000) 15.061 5.555 ( -0.749 -0.749 0.000) 1.060 5.875 ( 12.947 12.947 0.000) 18.310 7.090 ( 26.189 26.189 0.000) 37.036 7.192 ( 4.823 4.823 0.000) 6.821 7.401 ( 24.329 24.329 0.000) 34.407 7.718 ( 27.379 27.379 0.000) 38.720 7.757 ( 26.870 26.870 0.000) 38.000 8.530 ( 16.523 16.523 0.000) 23.367 8.750 ( 9.770 9.770 0.000) 13.817 9.641 ( 14.899 14.899 0.000) 21.071 9.802 ( 25.284 25.284 0.000) 35.757 11.110 ( -3.498 -3.498 0.000) 4.947 11.868 ( 0.081 0.081 0.000) 0.114 13.259 ( -1.873 -1.873 0.000) 2.649 14.689 ( -14.695 -14.695 0.000) 20.782 15.260 ( 0.750 0.750 0.000) 1.060 15.715 ( 10.019 10.019 0.000) 14.169 15.786 ( 9.882 9.882 0.000) 13.975 21.338 ( 19.365 19.365 0.000) 27.386 21.604 ( 22.594 22.594 0.000) 31.952 ======================= Grid point 8 (8/77) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.142 ( -7.746 7.746 1.854) 11.110 2.172 ( -4.505 4.505 -3.635) 7.335 2.270 ( -5.312 5.312 -0.375) 7.522 2.442 ( -3.025 3.025 6.680) 7.933 2.607 ( -1.237 1.237 -5.090) 5.382 2.670 ( -1.356 1.356 -2.632) 3.257 2.821 ( 1.551 -1.551 -3.395) 4.041 3.058 ( -0.496 0.496 -3.317) 3.390 3.537 ( 1.554 -1.554 4.323) 4.850 3.994 ( 11.971 -11.971 -3.424) 17.272 4.217 ( 11.406 -11.406 -2.211) 16.282 4.575 ( -0.503 0.503 -6.056) 6.098 4.708 ( 3.874 -3.874 5.829) 8.000 4.874 ( 1.826 -1.826 2.089) 3.322 4.955 ( 14.702 -14.702 2.510) 20.943 5.361 ( -4.192 4.192 -7.997) 9.955 5.437 ( -0.739 0.739 8.388) 8.453 5.649 ( -11.817 11.817 16.118) 23.218 7.105 ( -27.096 27.096 -0.961) 38.332 7.187 ( -6.024 6.024 0.076) 8.520 7.392 ( -24.512 24.512 0.579) 34.669 7.673 ( -25.579 25.579 2.067) 36.233 7.792 ( -26.747 26.747 -2.536) 37.910 8.482 ( -16.537 16.537 3.453) 23.641 8.938 ( -13.725 13.725 -10.485) 22.061 9.654 ( -14.820 14.820 -0.845) 20.975 9.890 ( -22.529 22.529 -7.036) 32.629 11.043 ( 1.873 -1.873 4.888) 5.560 11.809 ( 1.815 -1.815 3.425) 4.280 13.447 ( 3.342 -3.342 -14.857) 15.590 14.387 ( 11.278 -11.278 20.912) 26.300 15.392 ( 2.065 -2.065 -6.794) 7.395 15.717 ( -9.998 9.998 -0.083) 14.140 15.786 ( -9.892 9.892 0.043) 13.989 21.348 ( -19.811 19.811 -0.750) 28.027 21.598 ( -22.364 22.364 0.481) 31.631 ======================= Grid point 9 (9/77) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.171 ( -4.960 -4.960 0.000) 7.015 2.354 ( -0.026 -0.026 0.000) 0.037 2.389 ( -2.575 -2.575 0.000) 3.641 2.570 ( -1.944 -1.944 0.000) 2.749 2.581 ( -1.104 -1.104 0.000) 1.561 2.585 ( -3.350 -3.350 0.000) 4.738 2.631 ( 3.745 3.745 0.000) 5.296 3.212 ( 4.295 4.295 0.000) 6.074 3.261 ( -12.273 -12.273 0.000) 17.357 3.483 ( -3.394 -3.394 0.000) 4.800 4.062 ( -9.128 -9.128 0.000) 12.908 4.096 ( -4.584 -4.584 0.000) 6.483 4.154 ( -24.620 -24.620 0.000) 34.818 4.304 ( -19.815 -19.815 0.000) 28.022 5.121 ( 3.282 3.282 0.000) 4.642 5.384 ( 4.380 4.380 0.000) 6.194 5.450 ( -2.854 -2.854 0.000) 4.036 6.175 ( 2.290 2.290 0.000) 3.239 7.349 ( 3.515 3.515 0.000) 4.971 8.105 ( 23.225 23.225 0.000) 32.845 8.313 ( 19.980 19.980 0.000) 28.255 8.763 ( 22.408 22.408 0.000) 31.690 8.768 ( 23.934 23.934 0.000) 33.848 9.097 ( 8.238 8.238 0.000) 11.651 9.106 ( 12.513 12.513 0.000) 17.696 10.134 ( 10.090 10.090 0.000) 14.269 10.583 ( 13.466 13.466 0.000) 19.044 10.868 ( -7.575 -7.575 0.000) 10.713 11.834 ( -2.204 -2.204 0.000) 3.117 13.157 ( -3.090 -3.090 0.000) 4.370 14.194 ( -10.175 -10.175 0.000) 14.389 15.247 ( -1.229 -1.229 0.000) 1.737 16.110 ( 9.252 9.252 0.000) 13.085 16.200 ( 10.231 10.231 0.000) 14.469 22.118 ( 18.897 18.897 0.000) 26.724 22.446 ( 18.955 18.955 0.000) 26.806 ======================= Grid point 11 (10/77) ======================= q-point: ( 0.00 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( -21.794 -21.794 0.000) 30.821 2.060 ( -10.496 -10.496 0.000) 14.843 2.302 ( -2.283 -2.283 0.000) 3.228 2.462 ( -2.691 -2.691 0.000) 3.806 2.485 ( -0.846 -0.846 0.000) 1.196 2.589 ( 0.075 0.075 0.000) 0.106 2.729 ( 1.027 1.027 0.000) 1.452 3.065 ( -0.725 -0.725 0.000) 1.025 3.135 ( -23.756 -23.756 0.000) 33.596 3.364 ( 3.171 3.171 0.000) 4.484 3.431 ( 0.186 0.186 0.000) 0.263 3.516 ( -17.567 -17.567 0.000) 24.844 3.797 ( -4.132 -4.132 0.000) 5.844 3.860 ( -5.661 -5.661 0.000) 8.005 5.209 ( 1.207 1.207 0.000) 1.707 5.371 ( -1.228 -1.228 0.000) 1.737 5.448 ( -0.262 -0.262 0.000) 0.371 6.138 ( -2.650 -2.650 0.000) 3.747 7.471 ( 2.454 2.454 0.000) 3.471 8.839 ( 12.580 12.580 0.000) 17.790 8.908 ( 9.567 9.567 0.000) 13.529 9.420 ( 7.742 7.742 0.000) 10.949 9.454 ( 11.685 11.685 0.000) 16.526 9.526 ( 8.215 8.215 0.000) 11.618 9.528 ( 12.939 12.939 0.000) 18.299 10.458 ( 6.162 6.162 0.000) 8.715 10.619 ( -3.445 -3.445 0.000) 4.872 10.896 ( 3.158 3.158 0.000) 4.466 11.691 ( -4.472 -4.472 0.000) 6.325 13.036 ( -2.635 -2.635 0.000) 3.727 13.882 ( -5.386 -5.386 0.000) 7.617 15.187 ( -1.435 -1.435 0.000) 2.030 16.411 ( 5.444 5.444 0.000) 7.700 16.544 ( 6.437 6.437 0.000) 9.104 22.754 ( 11.953 11.953 0.000) 16.904 23.054 ( 10.950 10.950 0.000) 15.486 ======================= Grid point 13 (11/77) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 71 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( 0.000 0.000 0.000) 0.000 1.802 ( 0.000 0.000 0.000) 0.000 2.233 ( 0.000 0.000 0.000) 0.000 2.435 ( -0.000 -0.000 0.000) 0.000 2.472 ( 0.000 0.000 0.000) 0.000 2.553 ( 0.000 0.000 0.000) 0.000 2.589 ( 0.000 0.000 0.000) 0.000 2.743 ( 0.000 0.000 0.000) 0.000 3.066 ( 0.000 0.000 0.000) 0.000 3.117 ( 0.000 0.000 0.000) 0.000 3.435 ( 0.000 0.000 0.000) 0.000 3.439 ( 0.000 0.000 0.000) 0.000 3.724 ( 0.000 0.000 0.000) 0.000 3.736 ( 0.000 0.000 0.000) 0.000 5.231 ( 0.000 0.000 0.000) 0.000 5.346 ( 0.000 0.000 0.000) 0.000 5.432 ( 0.000 0.000 0.000) 0.000 6.069 ( 0.000 0.000 0.000) 0.000 7.524 ( 0.000 0.000 0.000) 0.000 9.082 ( 0.000 0.000 0.000) 0.000 9.092 ( 0.000 0.000 0.000) 0.000 9.609 ( 0.000 0.000 0.000) 0.000 9.683 ( 0.000 0.000 0.000) 0.000 9.701 ( 0.000 0.000 0.000) 0.000 9.763 ( 0.000 0.000 0.000) 0.000 10.590 ( 0.000 0.000 0.000) 0.000 10.593 ( 0.000 0.000 0.000) 0.000 10.936 ( 0.000 0.000 0.000) 0.000 11.573 ( 0.000 0.000 0.000) 0.000 12.978 ( 0.000 0.000 0.000) 0.000 13.774 ( 0.000 0.000 0.000) 0.000 15.155 ( 0.000 0.000 0.000) 0.000 16.522 ( 0.000 0.000 0.000) 0.000 16.677 ( 0.000 0.000 0.000) 0.000 23.001 ( 0.000 0.000 0.000) 0.000 23.278 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 27 (12/77) ======================= q-point: ( 0.04 -0.04 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( -31.042 0.000 -0.000) 31.042 0.667 ( -31.734 0.000 -0.000) 31.734 1.291 ( -59.499 0.000 -0.000) 59.499 2.032 ( -5.873 0.000 -0.000) 5.873 2.129 ( -12.918 0.000 -0.000) 12.918 2.233 ( 1.845 -0.000 0.000) 1.845 2.254 ( -0.438 0.000 -0.000) 0.438 3.212 ( -5.899 0.000 -0.000) 5.899 3.631 ( 8.667 -0.000 0.000) 8.667 3.698 ( -6.547 0.000 -0.000) 6.547 3.898 ( -13.637 0.000 -0.000) 13.637 3.902 ( 7.383 -0.000 0.000) 7.383 4.343 ( -6.265 0.000 -0.000) 6.265 4.532 ( -25.639 0.000 -0.000) 25.639 5.065 ( -2.097 0.000 -0.000) 2.097 5.074 ( -8.461 0.000 -0.000) 8.461 5.689 ( 2.942 -0.000 0.000) 2.942 5.810 ( 5.450 -0.000 0.000) 5.450 5.837 ( -2.603 0.000 -0.000) 2.603 5.923 ( -10.428 0.000 -0.000) 10.428 6.158 ( -13.398 0.000 -0.000) 13.398 6.331 ( -36.344 0.000 -0.000) 36.344 6.392 ( 27.730 -0.000 0.000) 27.730 6.828 ( -20.520 0.000 -0.000) 20.520 7.075 ( -3.466 0.000 -0.000) 3.466 7.711 ( -31.055 0.000 -0.000) 31.055 8.400 ( -5.226 0.000 -0.000) 5.226 10.942 ( -5.032 0.000 -0.000) 5.032 11.844 ( -0.882 0.000 -0.000) 0.882 13.361 ( 1.128 -0.000 0.000) 1.128 15.023 ( 2.082 -0.000 0.000) 2.082 15.122 ( -7.185 0.000 -0.000) 7.185 15.194 ( 1.959 -0.000 0.000) 1.959 16.316 ( 20.057 -0.000 0.000) 20.057 19.798 ( -16.470 0.000 -0.000) 16.470 19.935 ( -16.596 0.000 -0.000) 16.596 ======================= Grid point 28 (13/77) ======================= q-point: ( 0.04 0.46 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.298 ( 7.705 0.000 0.812) 7.747 2.309 ( 1.241 0.000 0.070) 1.243 2.322 ( 5.672 0.000 1.124) 5.782 2.416 ( 6.363 -0.000 -2.775) 6.942 2.421 ( 0.754 0.000 0.048) 0.756 2.718 ( -3.373 0.000 1.962) 3.903 2.926 ( 4.506 -0.000 -1.884) 4.884 3.173 ( -9.735 0.000 2.127) 9.965 3.434 ( -10.669 0.000 6.600) 12.546 3.657 ( 1.218 -0.000 -0.944) 1.541 3.781 ( 5.016 -0.000 -3.086) 5.889 4.160 ( 1.252 0.000 0.575) 1.378 4.660 ( 10.377 0.000 8.393) 13.346 5.018 ( -3.708 -0.000 -11.792) 12.361 5.698 ( 3.242 0.000 3.072) 4.466 5.820 ( -1.056 -0.000 -0.421) 1.137 6.096 ( 3.235 -0.000 -3.748) 4.951 6.406 ( 8.732 0.000 1.229) 8.818 6.484 ( 6.987 0.000 0.175) 6.989 6.702 ( 10.230 -0.000 -4.117) 11.028 7.527 ( 3.353 0.000 1.022) 3.505 7.637 ( 1.531 0.000 0.261) 1.553 7.845 ( 14.943 -0.000 0.070) 14.943 8.049 ( 14.736 -0.000 -0.450) 14.743 9.219 ( 7.571 0.000 1.878) 7.801 9.363 ( 14.379 0.000 2.182) 14.543 10.669 ( 26.014 0.000 2.776) 26.162 11.211 ( -2.995 -0.000 -2.142) 3.682 12.234 ( 5.404 -0.000 -3.653) 6.523 13.636 ( 0.737 0.000 10.943) 10.968 14.436 ( -6.549 -0.000 -13.051) 14.602 14.692 ( -3.094 0.000 0.043) 3.094 14.885 ( -2.822 0.000 -0.026) 2.822 15.714 ( 0.319 0.000 3.254) 3.269 21.474 ( 9.745 0.000 0.736) 9.773 21.905 ( 15.122 -0.000 -0.409) 15.127 ======================= Grid point 30 (14/77) ======================= q-point: ( 0.04 -0.54 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.328 ( 0.000 0.521 -0.000) 0.521 2.374 ( 0.000 -0.434 -0.000) 0.434 2.391 ( -0.000 -2.368 -0.000) 2.368 2.424 ( 0.000 3.890 -0.000) 3.890 2.475 ( 0.000 -1.989 0.000) 1.989 2.666 ( 0.000 1.905 0.000) 1.905 3.029 ( -0.000 -2.910 0.000) 2.910 3.045 ( 0.000 1.654 -0.000) 1.654 3.280 ( 0.000 -1.645 0.000) 1.645 3.625 ( 0.000 -7.572 0.000) 7.572 4.075 ( 0.000 23.918 0.000) 23.918 4.392 ( 0.000 14.050 0.000) 14.050 4.860 ( 0.000 -5.316 0.000) 5.316 5.007 ( 0.000 22.963 -0.000) 22.963 5.657 ( 0.000 -15.208 0.000) 15.208 6.054 ( 0.000 -5.116 0.000) 5.116 6.121 ( 0.000 31.507 0.000) 31.507 6.216 ( 0.000 -23.306 0.000) 23.306 6.262 ( 0.000 -26.489 0.000) 26.489 6.703 ( 0.000 -6.124 0.000) 6.124 7.480 ( 0.000 -5.920 0.000) 5.920 7.830 ( 0.000 16.422 0.000) 16.422 8.270 ( 0.000 22.009 0.000) 22.009 8.299 ( 0.000 9.069 -0.000) 9.069 9.433 ( 0.000 11.771 -0.000) 11.771 9.572 ( 0.000 6.078 -0.000) 6.078 10.968 ( 0.000 -3.065 0.000) 3.065 11.097 ( -0.000 -1.584 0.000) 1.584 12.236 ( 0.000 -5.339 0.000) 5.339 13.601 ( 0.000 -4.220 0.000) 4.220 14.309 ( 0.000 -5.475 0.000) 5.475 14.808 ( 0.000 13.753 -0.000) 13.753 15.045 ( 0.000 17.555 0.000) 17.555 15.711 ( 0.000 -0.214 0.000) 0.214 21.637 ( 0.000 6.653 0.000) 6.653 22.108 ( 0.000 5.112 -0.000) 5.112 ======================= Grid point 32 (15/77) ======================= q-point: ( 0.04 -0.04 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( 11.935 24.281 -0.000) 27.056 1.514 ( 18.879 17.725 0.000) 25.896 2.110 ( -2.580 0.844 -0.000) 2.715 2.273 ( 8.659 5.468 0.000) 10.241 2.345 ( 5.695 2.749 0.000) 6.324 2.400 ( 2.508 9.853 -0.000) 10.167 2.416 ( 8.416 30.873 -0.000) 32.000 3.278 ( -8.565 -9.775 0.000) 12.997 3.556 ( 11.728 0.262 0.000) 11.731 3.778 ( 5.303 5.852 -0.000) 7.898 4.024 ( 6.838 3.791 0.000) 7.818 4.170 ( 9.403 12.464 -0.000) 15.613 4.816 ( 3.616 -15.945 0.000) 16.350 4.841 ( 17.496 20.490 -0.000) 26.944 5.109 ( -1.761 19.822 -0.000) 19.900 5.358 ( -10.083 10.386 -0.000) 14.476 5.680 ( -6.347 -1.222 -0.000) 6.464 5.752 ( -3.264 -3.211 -0.000) 4.578 5.958 ( 11.811 4.023 0.000) 12.477 5.994 ( 9.204 1.747 0.000) 9.369 6.441 ( 12.776 28.300 -0.000) 31.051 6.459 ( -4.209 29.076 -0.000) 29.379 7.100 ( -3.264 6.199 -0.000) 7.006 7.414 ( 16.512 17.563 -0.000) 24.106 7.554 ( 27.327 41.518 -0.000) 49.704 8.520 ( 20.258 22.255 -0.000) 30.094 8.638 ( 3.114 17.554 -0.000) 17.828 11.078 ( 0.609 6.866 -0.000) 6.893 11.870 ( -0.779 2.276 -0.000) 2.406 13.332 ( -0.987 -0.503 -0.000) 1.108 15.054 ( 8.130 -3.068 0.000) 8.689 15.271 ( 10.502 -2.159 0.000) 10.721 15.293 ( 0.270 9.710 -0.000) 9.714 15.696 ( -13.130 -23.545 0.000) 26.958 20.371 ( 11.436 26.605 -0.000) 28.959 20.391 ( 6.269 21.426 -0.000) 22.324 ======================= Grid point 33 (16/77) ======================= q-point: ( 0.04 -0.54 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.282 ( -1.561 -2.646 -1.844) 3.583 2.345 ( -2.295 2.422 -0.235) 3.345 2.386 ( -0.762 -0.596 1.266) 1.593 2.410 ( -3.329 2.373 3.374) 5.301 2.528 ( 1.226 4.608 0.732) 4.824 2.687 ( -0.963 0.098 -2.477) 2.660 2.926 ( -1.422 -4.161 1.465) 4.635 3.139 ( 2.371 0.746 -4.846) 5.447 3.258 ( 5.207 -4.615 -11.921) 13.803 3.517 ( 4.290 -4.373 10.335) 12.014 4.372 ( -2.567 0.112 -3.090) 4.019 4.547 ( -1.834 3.999 2.153) 4.898 4.900 ( -1.208 14.511 2.398) 14.758 5.222 ( -2.646 -20.649 0.689) 20.830 5.366 ( -1.793 -5.191 3.227) 6.370 5.486 ( -2.507 -36.576 -1.988) 36.716 5.528 ( -2.099 -27.573 0.551) 27.658 6.391 ( -5.142 23.915 1.101) 24.486 6.452 ( -8.338 9.966 1.334) 13.062 6.922 ( -1.790 40.511 2.625) 40.636 7.414 ( -2.155 5.619 -0.814) 6.073 8.215 ( -2.546 21.641 1.038) 21.815 8.375 ( -13.733 12.900 -3.354) 19.138 8.580 ( -15.512 22.878 -0.025) 27.641 9.477 ( -11.757 4.174 -3.623) 12.991 9.740 ( -5.676 16.175 -0.907) 17.166 10.667 ( -19.390 0.023 -0.004) 19.390 11.091 ( 1.551 -5.003 -0.725) 5.288 12.043 ( -4.470 -8.308 3.988) 10.243 13.487 ( 0.212 -6.506 -8.651) 10.826 14.227 ( 5.077 -7.959 11.324) 14.743 15.143 ( 2.356 13.713 -1.389) 13.983 15.504 ( 1.319 24.408 -0.065) 24.444 15.740 ( -0.862 5.282 -1.554) 5.573 21.730 ( -10.798 13.254 -0.710) 17.111 22.122 ( -14.295 11.468 0.423) 18.332 ======================= Grid point 34 (17/77) ======================= q-point: ( 0.04 -0.04 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.983 ( 10.067 16.207 -0.000) 19.079 2.018 ( 6.712 9.253 -0.000) 11.431 2.155 ( 2.889 4.971 -0.000) 5.749 2.485 ( 5.093 0.752 0.000) 5.148 2.495 ( 5.692 1.519 0.000) 5.892 2.580 ( 0.029 4.735 -0.000) 4.735 2.813 ( -5.228 5.388 -0.000) 7.508 3.035 ( -0.939 -2.683 0.000) 2.843 3.594 ( 1.402 -0.372 0.000) 1.450 4.078 ( 3.187 -20.333 0.000) 20.581 4.128 ( 1.607 2.409 -0.000) 2.896 4.591 ( 20.081 -2.455 0.000) 20.231 4.669 ( 7.603 13.299 -0.000) 15.319 5.049 ( -27.876 3.303 -0.000) 28.071 5.358 ( -18.703 -1.466 -0.000) 18.761 5.417 ( -15.819 -4.334 -0.000) 16.402 5.479 ( 10.556 5.376 0.000) 11.847 5.703 ( 4.373 25.616 -0.000) 25.987 6.366 ( 31.826 2.577 0.000) 31.930 6.801 ( 39.640 8.481 0.000) 40.537 7.180 ( 5.699 38.808 -0.000) 39.224 7.201 ( 4.038 7.129 -0.000) 8.193 7.449 ( 16.455 36.991 -0.000) 40.486 8.077 ( 24.036 7.140 0.000) 25.074 8.609 ( 9.937 23.543 -0.000) 25.554 9.299 ( 19.114 15.628 0.000) 24.689 9.371 ( 16.027 35.358 -0.000) 38.821 11.164 ( -2.245 1.484 -0.000) 2.691 11.898 ( -2.692 4.002 -0.000) 4.823 13.299 ( -2.058 -0.110 -0.000) 2.061 14.982 ( -14.086 -18.378 0.000) 23.155 15.185 ( 7.972 -1.621 0.000) 8.135 15.532 ( 15.219 1.484 0.000) 15.291 15.532 ( 6.483 8.161 -0.000) 10.423 21.008 ( 12.995 21.130 -0.000) 24.806 21.206 ( 16.656 27.244 -0.000) 31.932 ======================= Grid point 35 (18/77) ======================= q-point: ( 0.04 -0.54 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.235 ( -1.354 0.888 -2.734) 3.178 2.285 ( -6.261 2.889 1.933) 7.161 2.371 ( -3.944 4.339 -0.141) 5.865 2.466 ( 0.392 2.693 5.255) 5.917 2.631 ( -0.264 1.131 -3.501) 3.689 2.659 ( 1.446 -0.279 -2.063) 2.534 2.794 ( 0.844 -6.415 -5.492) 8.487 3.108 ( -3.886 2.956 -1.595) 5.136 3.457 ( 10.397 -0.435 -0.594) 10.423 3.596 ( 15.990 -4.736 -0.578) 16.687 4.084 ( 3.126 -25.766 4.191) 26.291 4.564 ( 1.643 0.988 -5.689) 6.003 4.713 ( 6.560 -26.088 6.632) 27.706 4.780 ( -3.242 -16.811 -2.786) 17.346 4.805 ( 2.565 -20.546 2.502) 20.856 5.376 ( 0.542 14.752 -0.252) 14.764 5.440 ( 0.425 3.108 2.584) 4.064 5.985 ( -17.025 -5.024 9.673) 20.215 7.270 ( -3.163 5.722 -0.226) 6.542 7.328 ( -5.504 49.151 -0.423) 49.460 7.918 ( -7.989 44.173 0.828) 44.897 8.084 ( -32.879 9.691 -0.319) 34.279 8.487 ( -31.176 16.137 -0.427) 35.107 8.683 ( -5.462 22.643 -0.305) 23.295 9.245 ( -16.110 3.018 -9.619) 19.004 9.899 ( -9.798 14.391 -0.792) 17.428 10.336 ( -20.927 10.353 -1.885) 23.424 11.007 ( 1.603 -4.784 1.150) 5.174 11.812 ( -2.018 -5.721 5.148) 7.956 13.388 ( 2.572 -5.469 -11.697) 13.166 14.189 ( 8.294 -9.251 16.439) 20.606 15.333 ( 3.050 0.428 -4.472) 5.430 15.882 ( -6.013 12.627 -0.282) 13.989 15.925 ( -4.430 17.320 0.001) 17.878 21.745 ( -18.847 18.638 -0.951) 26.524 22.050 ( -21.670 18.839 0.587) 28.720 ======================= Grid point 36 (19/77) ======================= q-point: ( 0.04 -0.04 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.202 ( 0.239 1.658 -0.000) 1.675 2.337 ( 1.984 4.772 -0.000) 5.168 2.356 ( 4.464 4.083 0.000) 6.050 2.535 ( 3.608 -0.154 0.000) 3.612 2.595 ( 2.356 -0.960 0.000) 2.544 2.622 ( -1.312 2.151 -0.000) 2.519 2.681 ( -7.884 -0.826 -0.000) 7.927 3.115 ( 5.182 3.091 0.000) 6.034 3.411 ( -2.197 -19.714 0.000) 19.836 3.638 ( -8.604 -5.329 -0.000) 10.121 4.150 ( -2.086 -2.097 0.000) 2.958 4.410 ( -26.731 -1.034 -0.000) 26.751 4.731 ( -29.855 -4.052 -0.000) 30.128 4.786 ( -27.414 -5.439 -0.000) 27.949 5.053 ( 2.719 1.964 0.000) 3.355 5.179 ( 16.551 1.323 0.000) 16.603 5.509 ( -2.875 -3.201 0.000) 4.302 6.155 ( -0.498 13.138 -0.000) 13.147 7.269 ( 4.713 3.178 0.000) 5.685 7.321 ( 47.833 5.838 0.000) 48.188 7.939 ( 44.926 7.879 0.000) 45.612 8.076 ( 9.646 32.754 -0.000) 34.145 8.498 ( 16.227 32.713 -0.000) 36.517 8.632 ( 24.710 0.148 0.000) 24.711 9.116 ( 0.058 20.635 -0.000) 20.635 9.887 ( 14.599 9.810 0.000) 17.588 10.311 ( 13.263 24.648 -0.000) 27.990 11.020 ( -7.424 -5.435 -0.000) 9.201 11.904 ( -4.757 3.058 -0.000) 5.655 13.231 ( -4.066 -0.733 -0.000) 4.132 14.416 ( -11.818 -12.474 0.000) 17.183 15.256 ( 1.214 -0.654 0.000) 1.379 15.878 ( 13.237 5.954 0.000) 14.514 15.925 ( 17.359 4.393 0.000) 17.906 21.732 ( 18.669 18.931 -0.000) 26.588 22.058 ( 18.832 21.622 -0.000) 28.673 ======================= Grid point 38 (20/77) ======================= q-point: ( 0.04 -0.04 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.932 ( -14.051 -15.672 0.000) 21.049 2.339 ( -1.650 -1.372 -0.000) 2.146 2.351 ( -13.714 0.494 -0.000) 13.723 2.482 ( -0.106 -3.493 0.000) 3.495 2.520 ( -2.327 -2.647 0.000) 3.524 2.637 ( -3.506 3.175 -0.000) 4.730 2.701 ( 1.538 2.741 -0.000) 3.143 3.098 ( -2.964 -4.130 0.000) 5.084 3.276 ( 4.610 2.016 0.000) 5.031 3.443 ( -2.735 -1.819 -0.000) 3.285 3.737 ( -30.336 -14.103 -0.000) 33.454 3.925 ( -17.516 -6.681 -0.000) 18.747 4.043 ( -27.596 -5.745 -0.000) 28.187 4.043 ( -15.853 -2.681 -0.000) 16.078 5.175 ( 2.204 1.971 0.000) 2.957 5.398 ( -1.562 -2.334 0.000) 2.808 5.413 ( 5.379 0.066 0.000) 5.379 6.214 ( -5.389 0.780 -0.000) 5.445 7.405 ( 4.024 2.013 0.000) 4.500 8.305 ( 37.435 4.691 0.000) 37.727 8.775 ( 7.758 18.299 -0.000) 19.875 8.915 ( 37.513 4.658 0.000) 37.801 9.089 ( 21.562 0.121 0.000) 21.562 9.318 ( 12.644 19.070 -0.000) 22.881 9.463 ( 0.555 13.520 -0.000) 13.532 10.282 ( 10.923 4.721 0.000) 11.900 10.731 ( -7.538 -5.874 -0.000) 9.556 10.824 ( 4.069 10.119 -0.000) 10.907 11.806 ( -6.924 -1.151 -0.000) 7.019 13.118 ( -5.369 -0.610 -0.000) 5.403 14.018 ( -8.128 -7.376 -0.000) 10.976 15.226 ( -2.146 -0.573 -0.000) 2.221 16.240 ( 11.819 3.969 0.000) 12.468 16.341 ( 14.231 4.267 0.000) 14.857 22.435 ( 19.019 11.876 0.000) 22.422 22.763 ( 17.292 11.753 0.000) 20.908 ======================= Grid point 40 (21/77) ======================= q-point: ( 0.04 -0.04 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( -26.969 5.443 -0.000) 27.513 1.961 ( -16.322 -0.168 -0.000) 16.322 2.243 ( -2.404 -2.738 0.000) 3.644 2.436 ( -1.186 -0.529 -0.000) 1.299 2.491 ( -0.771 2.110 -0.000) 2.247 2.600 ( -2.202 0.181 -0.000) 2.209 2.737 ( -0.484 0.752 -0.000) 0.894 2.890 ( -27.464 0.046 -0.000) 27.464 3.046 ( 1.401 -1.494 0.000) 2.048 3.331 ( -20.066 -0.340 -0.000) 20.068 3.414 ( 1.989 1.437 0.000) 2.454 3.425 ( 0.754 -1.024 0.000) 1.272 3.762 ( -4.614 0.031 -0.000) 4.614 3.793 ( -5.937 -1.057 -0.000) 6.030 5.218 ( 1.012 -0.327 0.000) 1.063 5.353 ( -0.391 -0.591 0.000) 0.709 5.455 ( -1.415 1.700 -0.000) 2.212 6.088 ( -2.309 -2.696 0.000) 3.550 7.498 ( 2.602 0.124 0.000) 2.605 8.915 ( 17.701 0.989 0.000) 17.729 9.067 ( 2.550 0.717 0.000) 2.649 9.478 ( 13.991 0.743 0.000) 14.011 9.525 ( 18.262 -0.283 0.000) 18.264 9.651 ( 2.759 0.853 0.000) 2.888 9.693 ( 5.671 -0.275 0.000) 5.678 10.511 ( 7.359 0.001 0.000) 7.359 10.585 ( -0.210 -1.443 0.000) 1.459 10.946 ( -0.952 1.829 -0.000) 2.062 11.630 ( -5.389 -1.670 -0.000) 5.642 13.023 ( -4.341 1.480 -0.000) 4.586 13.807 ( -3.323 -2.139 -0.000) 3.952 15.178 ( -2.155 0.615 -0.000) 2.241 16.464 ( 5.981 0.001 0.000) 5.981 16.607 ( 7.205 -0.001 0.000) 7.205 22.878 ( 11.890 0.158 0.000) 11.891 23.166 ( 10.745 -0.106 0.000) 10.746 ======================= Grid point 46 (22/77) ======================= q-point: ( 0.04 0.46 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.144 ( 3.843 -10.031 2.708) 11.078 2.155 ( 2.139 -11.898 -1.375) 12.167 2.266 ( 0.418 -5.445 0.893) 5.534 2.318 ( 3.148 -3.670 -3.238) 5.819 2.467 ( 5.310 0.054 2.301) 5.787 2.676 ( -0.184 -3.860 1.535) 4.158 2.914 ( -2.431 1.990 -4.184) 5.233 3.280 ( -7.962 1.290 8.985) 12.074 3.504 ( -2.726 3.957 5.335) 7.180 3.772 ( -3.029 17.382 -2.921) 17.884 3.925 ( 24.418 -6.078 0.173) 25.164 4.333 ( 11.802 -3.046 3.608) 12.711 4.556 ( 12.793 -10.780 0.103) 16.730 5.093 ( 9.131 0.450 -12.038) 15.116 5.665 ( -15.799 -1.215 1.019) 15.878 5.909 ( 8.137 -9.524 0.049) 12.526 5.928 ( -15.270 -10.481 1.075) 18.552 5.973 ( -8.747 -8.431 -0.949) 12.185 6.105 ( -6.278 -7.721 1.579) 10.076 6.285 ( 3.880 -17.673 -10.862) 21.104 7.370 ( -4.449 -5.330 1.545) 7.112 7.696 ( 12.740 -23.173 -2.035) 26.522 7.704 ( 17.247 -25.052 -0.608) 30.421 7.800 ( 16.031 -9.295 3.216) 18.808 8.965 ( 8.556 -26.882 2.570) 28.327 9.238 ( 15.012 -12.174 1.909) 19.422 10.046 ( 3.350 -36.997 5.463) 37.548 11.186 ( -3.039 -1.611 -4.585) 5.732 12.055 ( -4.392 -6.633 -3.473) 8.680 13.585 ( -3.562 -0.147 16.490) 16.871 14.546 ( -6.997 11.642 -20.010) 24.185 14.922 ( 13.052 5.290 0.387) 14.089 15.140 ( 16.261 3.989 -0.131) 16.743 15.689 ( -0.877 -1.564 5.598) 5.878 21.245 ( 5.664 -18.838 0.472) 19.677 21.539 ( 5.983 -25.956 -0.284) 26.638 ======================= Grid point 48 (23/77) ======================= q-point: ( 0.04 0.46 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.989 ( 7.305 -12.472 0.564) 14.465 2.066 ( 6.293 -8.167 4.028) 11.069 2.185 ( 2.811 -5.089 1.451) 5.992 2.353 ( 5.601 -3.382 -6.971) 9.560 2.557 ( 4.444 -2.645 2.864) 5.912 2.625 ( 2.577 -3.017 2.484) 4.681 2.856 ( -2.551 -1.749 0.245) 3.103 3.102 ( -4.550 0.033 7.902) 9.118 3.554 ( -0.374 2.045 -2.800) 3.488 4.106 ( -1.965 11.999 2.467) 12.407 4.221 ( 10.066 -2.345 6.714) 12.324 4.520 ( 7.625 11.107 -4.988) 14.367 4.646 ( 18.321 -11.763 -2.856) 21.959 5.087 ( -23.361 -3.480 2.929) 23.800 5.308 ( -17.137 0.584 -4.051) 17.619 5.352 ( -4.233 -10.919 -7.239) 13.767 5.415 ( -2.414 -1.924 -4.372) 5.352 5.603 ( -5.001 -20.039 -4.810) 21.206 6.319 ( 36.946 -3.423 -2.748) 37.206 6.751 ( 39.196 -7.011 -2.022) 39.870 7.180 ( 5.721 -39.486 -0.114) 39.898 7.235 ( 4.517 -6.977 2.461) 8.668 7.460 ( 16.311 -36.385 0.926) 39.885 8.067 ( 22.912 -11.088 -1.752) 25.514 8.659 ( 15.837 -26.275 2.692) 30.796 9.316 ( 18.720 -15.735 1.143) 24.481 9.492 ( 16.409 -33.655 8.651) 38.429 11.083 ( -2.222 -1.636 -5.441) 6.101 11.872 ( -4.016 -1.542 -1.491) 4.553 13.521 ( -4.104 2.154 17.263) 17.874 14.616 ( -11.029 13.026 -22.268) 28.057 15.315 ( 11.748 6.176 3.630) 13.760 15.530 ( 15.263 -1.616 0.007) 15.349 15.597 ( -0.543 -6.985 4.292) 8.217 21.001 ( 14.279 -22.853 -0.364) 26.949 21.208 ( 15.995 -26.383 0.096) 30.853 ======================= Grid point 53 (24/77) ======================= q-point: ( 0.08 -0.08 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 134 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( -28.287 0.000 -0.000) 28.287 1.242 ( -25.893 0.000 -0.000) 25.893 2.157 ( -5.414 0.000 -0.000) 5.414 2.168 ( -7.086 0.000 -0.000) 7.086 2.265 ( -0.661 0.000 -0.000) 0.661 2.346 ( -35.330 0.000 -0.000) 35.330 2.373 ( -10.672 0.000 -0.000) 10.672 3.362 ( -8.528 0.000 -0.000) 8.528 3.405 ( 11.685 -0.000 0.000) 11.685 3.784 ( 5.164 -0.000 0.000) 5.164 3.855 ( -8.373 0.000 -0.000) 8.373 4.104 ( -5.076 0.000 -0.000) 5.076 4.681 ( -24.181 0.000 -0.000) 24.181 4.798 ( 18.695 -0.000 0.000) 18.695 5.238 ( -30.955 0.000 -0.000) 30.955 5.256 ( -8.686 0.000 -0.000) 8.686 5.705 ( -8.452 0.000 -0.000) 8.452 5.749 ( -1.224 0.000 -0.000) 1.224 5.907 ( -4.338 0.000 -0.000) 4.338 6.045 ( 8.258 -0.000 0.000) 8.258 6.264 ( -23.681 0.000 -0.000) 23.681 6.544 ( -24.649 0.000 -0.000) 24.649 7.172 ( -6.066 0.000 -0.000) 6.066 7.220 ( -41.249 0.000 -0.000) 41.249 7.241 ( -25.600 0.000 -0.000) 25.600 8.272 ( -25.120 0.000 -0.000) 25.120 8.614 ( -18.074 0.000 -0.000) 18.074 11.078 ( -7.992 0.000 -0.000) 7.992 11.880 ( -3.064 0.000 -0.000) 3.064 13.343 ( 0.453 -0.000 0.000) 0.453 14.963 ( 3.877 -0.000 0.000) 3.877 15.138 ( 3.632 -0.000 0.000) 3.632 15.294 ( -9.190 0.000 -0.000) 9.190 15.835 ( 26.154 -0.000 0.000) 26.154 20.257 ( -28.557 0.000 -0.000) 28.557 20.341 ( -22.651 0.000 -0.000) 22.651 ======================= Grid point 54 (25/77) ======================= q-point: ( 0.08 0.42 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.091 ( 12.919 0.000 3.623) 13.417 2.133 ( 12.971 -0.000 -1.393) 13.046 2.262 ( 3.842 -0.000 -2.509) 4.589 2.296 ( 5.654 0.000 3.018) 6.409 2.396 ( 1.389 0.000 0.638) 1.529 2.675 ( 5.615 0.000 0.723) 5.661 2.961 ( -5.568 -0.000 -3.553) 6.605 3.379 ( -7.250 0.000 3.534) 8.065 3.564 ( 4.660 0.000 12.344) 13.195 3.609 ( 3.838 -0.000 -1.477) 4.112 3.808 ( -17.847 -0.000 -5.729) 18.744 4.117 ( 3.182 0.000 1.089) 3.363 4.429 ( 12.122 0.000 5.534) 13.326 5.063 ( -0.433 -0.000 -12.020) 12.028 5.609 ( 5.512 0.000 5.370) 7.695 5.843 ( -0.688 -0.000 -1.351) 1.516 6.009 ( 5.257 -0.000 -6.674) 8.496 6.134 ( 18.702 -0.000 -0.902) 18.724 6.269 ( 15.374 -0.000 -3.501) 15.767 6.421 ( 16.266 -0.000 -0.874) 16.289 7.402 ( 18.042 0.000 4.406) 18.572 7.455 ( 14.959 -0.000 -2.404) 15.151 7.585 ( 4.037 -0.000 -0.578) 4.078 7.644 ( 24.516 -0.000 -0.862) 24.532 8.866 ( 29.185 0.000 2.232) 29.270 9.069 ( 13.644 0.000 2.341) 13.843 10.014 ( 38.886 0.000 4.971) 39.202 11.217 ( 2.008 -0.000 -4.854) 5.253 12.101 ( 7.158 -0.000 -3.247) 7.860 13.623 ( 0.184 0.000 17.612) 17.613 14.632 ( -13.057 -0.000 -20.915) 24.656 14.774 ( -4.870 0.000 0.078) 4.870 14.960 ( -4.474 0.000 -0.047) 4.474 15.701 ( 0.974 0.000 6.327) 6.402 21.191 ( 18.577 -0.000 0.252) 18.579 21.481 ( 26.453 -0.000 -0.158) 26.453 ======================= Grid point 58 (26/77) ======================= q-point: ( 0.08 -0.58 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.278 ( 0.000 -6.523 -0.000) 6.523 2.369 ( 0.000 -0.019 0.000) 0.019 2.373 ( 0.000 1.164 0.000) 1.164 2.457 ( 0.000 0.079 -0.000) 0.079 2.528 ( 0.000 6.042 0.000) 6.042 2.698 ( 0.000 0.898 0.000) 0.898 2.940 ( 0.000 -6.319 0.000) 6.319 3.082 ( 0.000 1.792 0.000) 1.792 3.249 ( 0.000 -0.972 0.000) 0.972 3.469 ( 0.000 -6.128 0.000) 6.128 4.398 ( 0.000 -2.412 -0.000) 2.412 4.565 ( 0.000 4.103 0.000) 4.103 4.909 ( 0.000 12.211 0.000) 12.211 5.248 ( 0.000 -22.464 0.000) 22.464 5.385 ( 0.000 5.179 0.000) 5.179 5.513 ( 0.000 -39.207 0.000) 39.207 5.551 ( 0.000 -36.095 0.000) 36.095 6.420 ( 0.000 38.814 0.000) 38.814 6.560 ( 0.000 -6.745 0.000) 6.745 6.938 ( 0.000 41.851 0.000) 41.851 7.435 ( 0.000 5.613 0.000) 5.613 8.230 ( 0.000 22.260 0.000) 22.260 8.520 ( 0.000 12.431 -0.000) 12.431 8.737 ( 0.000 23.463 0.000) 23.463 9.594 ( 0.000 3.696 -0.000) 3.696 9.798 ( 0.000 15.147 0.000) 15.147 10.878 ( 0.000 -5.896 0.000) 5.896 11.062 ( 0.000 -1.739 0.000) 1.739 12.091 ( 0.000 -8.813 0.000) 8.813 13.485 ( 0.000 -7.090 0.000) 7.090 14.177 ( 0.000 -7.446 0.000) 7.446 15.119 ( 0.000 14.094 0.000) 14.094 15.489 ( 0.000 25.403 0.000) 25.403 15.747 ( 0.000 5.637 0.000) 5.637 21.839 ( 0.000 13.636 0.000) 13.636 22.268 ( 0.000 11.036 -0.000) 11.036 ======================= Grid point 60 (27/77) ======================= q-point: ( 0.08 -0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.811 ( 6.551 21.602 -0.000) 22.573 1.843 ( 10.676 15.146 -0.000) 18.530 2.141 ( -1.400 2.977 -0.000) 3.290 2.369 ( 5.978 3.884 0.000) 7.129 2.370 ( 6.469 0.681 0.000) 6.504 2.565 ( 1.129 6.807 -0.000) 6.900 2.922 ( -5.237 17.884 -0.000) 18.635 3.103 ( -5.608 -7.609 0.000) 9.453 3.561 ( 1.872 0.865 0.000) 2.062 3.842 ( 16.473 -2.078 0.000) 16.603 4.095 ( 2.497 3.831 -0.000) 4.573 4.304 ( 5.609 -23.895 0.000) 24.545 4.396 ( 19.116 9.800 0.000) 21.482 5.162 ( 12.126 10.277 0.000) 15.895 5.482 ( -2.735 11.253 -0.000) 11.581 5.704 ( -18.902 18.999 -0.000) 26.800 5.733 ( -13.555 6.855 -0.000) 15.190 5.777 ( -13.911 5.035 -0.000) 14.794 6.048 ( 4.690 3.315 0.000) 5.743 6.116 ( 23.915 14.080 0.000) 27.752 7.069 ( 17.841 31.213 -0.000) 35.952 7.106 ( 1.888 33.623 -0.000) 33.676 7.240 ( -3.325 8.633 -0.000) 9.251 7.658 ( 16.475 7.082 0.000) 17.932 8.328 ( 15.356 34.860 -0.000) 38.093 8.916 ( 17.664 17.321 0.000) 24.739 9.190 ( 3.691 36.626 -0.000) 36.812 11.205 ( -1.798 4.949 -0.000) 5.265 11.955 ( -2.452 6.484 -0.000) 6.932 13.335 ( -1.398 0.926 -0.000) 1.677 14.981 ( 9.837 -4.088 0.000) 10.653 15.173 ( 3.800 -11.688 0.000) 12.290 15.273 ( 0.749 -13.798 0.000) 13.819 15.469 ( 0.995 7.540 -0.000) 7.605 20.834 ( 4.773 22.083 -0.000) 22.593 20.958 ( 8.132 30.968 -0.000) 32.018 ======================= Grid point 61 (28/77) ======================= q-point: ( 0.08 -0.58 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.187 ( 6.647 -7.086 -3.042) 10.181 2.371 ( -0.619 -0.611 0.279) 0.913 2.393 ( -0.841 1.853 0.172) 2.043 2.456 ( 0.045 1.768 3.124) 3.590 2.613 ( -0.808 2.780 0.900) 3.031 2.669 ( -0.654 -3.128 -1.931) 3.733 2.792 ( -0.527 -6.409 -3.470) 7.307 3.184 ( 2.332 2.712 -3.191) 4.793 3.206 ( 2.240 -0.462 -3.952) 4.566 3.461 ( 4.084 -1.305 5.979) 7.357 4.037 ( 1.671 -29.199 2.512) 29.355 4.529 ( 1.360 -12.699 -3.198) 13.166 4.609 ( 3.140 -38.948 2.969) 39.187 4.786 ( -0.004 -23.314 2.826) 23.485 4.845 ( -2.072 -13.651 -3.324) 14.202 5.371 ( -0.095 4.470 2.707) 5.227 5.432 ( 0.246 11.313 -0.284) 11.319 6.250 ( -9.092 -10.072 4.363) 14.253 7.317 ( -1.578 5.667 -0.074) 5.883 7.408 ( -2.657 51.660 -0.167) 51.728 8.034 ( -3.783 46.717 0.532) 46.873 8.577 ( -15.665 13.043 1.866) 20.469 8.706 ( -1.549 21.061 -4.659) 21.625 9.003 ( -16.977 19.119 0.031) 25.569 9.518 ( -10.179 0.250 -4.610) 11.177 10.043 ( -4.759 13.916 -0.601) 14.719 10.659 ( -10.023 -1.257 3.738) 10.771 11.000 ( -1.495 -3.525 -4.081) 5.596 11.869 ( -2.948 -8.747 4.134) 10.114 13.347 ( 1.496 -7.321 -6.575) 9.953 14.065 ( 4.136 -7.997 9.056) 12.770 15.283 ( 1.845 0.953 -2.186) 3.015 15.959 ( -2.106 15.033 -0.211) 15.181 15.978 ( -1.294 21.896 -0.027) 21.934 22.054 ( -11.306 18.788 -0.600) 21.936 22.408 ( -13.172 16.818 0.374) 21.366 ======================= Grid point 62 (29/77) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.178 ( 2.213 6.570 -0.000) 6.933 2.268 ( 3.717 5.472 -0.000) 6.615 2.273 ( 4.102 12.301 -0.000) 12.967 2.476 ( 2.524 -1.228 0.000) 2.807 2.503 ( 6.067 -0.452 0.000) 6.084 2.645 ( -1.205 1.892 -0.000) 2.243 2.880 ( -11.600 1.852 -0.000) 11.746 3.020 ( 3.889 1.046 0.000) 4.027 3.432 ( -0.502 -18.406 0.000) 18.413 3.745 ( -3.207 -5.209 0.000) 6.117 4.180 ( -0.919 2.743 -0.000) 2.893 4.628 ( 26.353 2.636 0.000) 26.485 4.896 ( 8.771 8.473 0.000) 12.195 5.100 ( -29.626 1.638 -0.000) 29.672 5.373 ( -23.792 0.063 -0.000) 23.792 5.387 ( -30.162 3.728 -0.000) 30.392 5.532 ( -0.072 0.735 -0.000) 0.739 6.160 ( 2.195 19.158 -0.000) 19.284 6.410 ( 36.222 1.793 0.000) 36.266 6.936 ( 35.834 5.103 0.000) 36.196 7.324 ( 5.404 5.351 0.000) 7.605 7.887 ( 9.240 30.321 -0.000) 31.698 8.127 ( 20.774 29.344 -0.000) 35.953 8.146 ( 23.412 1.471 0.000) 23.458 9.071 ( 4.976 21.746 -0.000) 22.308 9.559 ( 17.951 10.558 0.000) 20.826 10.084 ( 8.839 34.157 -0.000) 35.283 11.155 ( -5.983 -2.464 -0.000) 6.471 12.013 ( -5.818 6.749 -0.000) 8.910 13.310 ( -3.694 1.328 -0.000) 3.925 14.648 ( -11.071 -14.971 0.000) 18.620 15.147 ( 10.548 -1.885 0.000) 10.715 15.531 ( 21.196 -1.122 0.000) 21.226 15.656 ( 7.134 4.366 0.000) 8.364 21.415 ( 12.563 18.772 -0.000) 22.588 21.734 ( 13.134 24.446 -0.000) 27.751 ======================= Grid point 63 (30/77) ======================= q-point: ( 0.08 -0.58 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.221 ( 3.502 -3.502 -4.029) 6.384 2.331 ( -1.878 1.878 0.576) 2.717 2.424 ( 1.608 -1.608 -1.360) 2.649 2.485 ( 1.091 -1.091 5.779) 5.982 2.605 ( 2.019 -2.019 -2.934) 4.094 2.624 ( 3.505 -3.505 -2.114) 5.389 2.726 ( -0.329 0.329 -4.846) 4.868 3.185 ( -4.094 4.094 1.052) 5.885 3.448 ( 4.378 -4.378 3.854) 7.293 3.453 ( 11.341 -11.341 -15.580) 22.360 3.591 ( 12.324 -12.324 14.345) 22.574 4.161 ( 24.134 -24.134 -0.008) 34.130 4.292 ( 19.140 -19.140 1.024) 27.087 4.661 ( 1.927 -1.927 24.918) 25.067 4.680 ( -0.572 0.572 -25.332) 25.345 5.378 ( 1.647 -1.647 5.154) 5.656 5.695 ( -6.855 6.855 -12.711) 15.986 5.938 ( -2.673 2.673 17.675) 18.075 7.355 ( -3.464 3.464 -0.483) 4.923 8.140 ( -23.485 23.485 -2.108) 33.280 8.310 ( -20.074 20.074 0.182) 28.389 8.702 ( -23.863 23.863 3.117) 33.891 8.791 ( -22.152 22.152 -2.262) 31.410 9.061 ( -12.777 12.777 3.385) 18.383 9.310 ( -6.229 6.229 -12.830) 15.563 10.142 ( -9.972 9.972 -0.597) 14.115 10.530 ( -7.848 7.848 3.350) 11.593 10.936 ( 1.530 -1.530 -3.646) 4.240 11.729 ( 2.457 -2.457 5.462) 6.474 13.285 ( 4.748 -4.748 -8.374) 10.733 14.026 ( 6.909 -6.909 11.903) 15.400 15.300 ( 2.614 -2.614 -3.253) 4.924 16.111 ( -9.236 9.236 -0.028) 13.062 16.200 ( -10.240 10.240 0.016) 14.481 22.129 ( -18.697 18.697 -0.772) 26.453 22.439 ( -19.069 19.069 0.489) 26.972 ======================= Grid point 64 (31/77) ======================= q-point: ( 0.08 -0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.148 ( -8.159 -6.432 -0.000) 10.389 2.369 ( -1.428 -0.485 -0.000) 1.508 2.394 ( 2.608 1.000 0.000) 2.793 2.535 ( 0.884 -0.829 0.000) 1.212 2.594 ( -0.011 1.249 -0.000) 1.249 2.677 ( 0.758 3.345 -0.000) 3.430 2.690 ( -7.600 1.444 -0.000) 7.736 3.135 ( -0.026 -6.590 0.000) 6.590 3.176 ( 5.348 3.106 0.000) 6.185 3.552 ( -6.797 -4.666 -0.000) 8.244 4.089 ( -9.766 -3.451 -0.000) 10.357 4.409 ( -31.654 0.546 -0.000) 31.659 4.665 ( -39.462 -2.257 -0.000) 39.526 4.717 ( -37.208 -1.856 -0.000) 37.254 5.119 ( 3.361 3.350 0.000) 4.745 5.190 ( 17.364 0.322 0.000) 17.367 5.440 ( -2.747 -3.629 0.000) 4.552 6.350 ( -7.556 5.905 -0.000) 9.590 7.317 ( 5.071 1.592 0.000) 5.315 7.405 ( 50.956 2.811 0.000) 51.034 8.050 ( 46.706 3.371 0.000) 46.828 8.578 ( 12.751 14.978 -0.000) 19.670 8.640 ( 21.905 3.342 0.000) 22.158 9.001 ( 18.938 17.274 0.000) 25.633 9.463 ( 0.047 13.373 -0.000) 13.373 10.033 ( 14.183 4.899 0.000) 15.005 10.740 ( 4.171 17.486 -0.000) 17.977 10.902 ( -9.054 -6.269 -0.000) 11.013 11.960 ( -8.317 1.684 -0.000) 8.485 13.237 ( -6.293 1.536 -0.000) 6.477 14.198 ( -9.610 -9.415 -0.000) 13.454 15.247 ( 1.130 0.037 0.000) 1.131 15.956 ( 15.434 2.225 0.000) 15.593 15.978 ( 21.931 1.297 0.000) 21.969 22.046 ( 18.895 11.675 0.000) 22.211 22.413 ( 16.763 12.950 0.000) 21.183 ======================= Grid point 66 (32/77) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.785 ( -18.158 4.465 -0.000) 18.699 2.310 ( -3.250 -1.032 -0.000) 3.410 2.374 ( -19.720 0.751 -0.000) 19.735 2.467 ( -1.595 -2.790 0.000) 3.214 2.472 ( 1.723 2.862 -0.000) 3.341 2.677 ( -2.834 0.490 -0.000) 2.876 2.739 ( 0.036 1.328 -0.000) 1.328 3.052 ( -3.317 -0.975 -0.000) 3.457 3.308 ( 0.548 2.101 -0.000) 2.172 3.398 ( 0.600 -2.653 0.000) 2.720 3.591 ( -29.912 -1.614 -0.000) 29.955 3.847 ( -26.955 0.030 -0.000) 26.955 4.000 ( -24.519 -0.007 -0.000) 24.519 4.008 ( -18.477 -0.525 -0.000) 18.484 5.196 ( 1.351 0.191 0.000) 1.365 5.355 ( -0.002 -2.167 0.000) 2.167 5.430 ( 5.466 2.223 0.000) 5.901 6.185 ( -7.791 -3.882 -0.000) 8.705 7.427 ( 4.276 0.190 0.000) 4.280 8.358 ( 38.330 0.797 0.000) 38.338 8.955 ( 38.069 -0.536 0.000) 38.072 8.957 ( 9.601 -0.399 0.000) 9.609 9.121 ( 19.424 2.870 0.000) 19.634 9.509 ( 13.275 -0.072 0.000) 13.276 9.621 ( 0.125 2.458 -0.000) 2.461 10.328 ( 10.724 0.262 0.000) 10.727 10.636 ( -5.136 -4.026 -0.000) 6.525 10.967 ( -0.955 4.044 -0.000) 4.155 11.769 ( -8.213 -2.805 -0.000) 8.678 13.141 ( -7.256 3.046 -0.000) 7.870 13.902 ( -6.036 -4.343 -0.000) 7.436 15.232 ( -2.858 1.208 -0.000) 3.102 16.278 ( 12.713 0.014 0.000) 12.713 16.382 ( 15.593 0.003 0.000) 15.593 22.560 ( 19.018 0.318 0.000) 19.021 22.882 ( 16.819 -0.207 0.000) 16.821 ======================= Grid point 69 (33/77) ======================= q-point: ( 0.08 0.92 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.731 ( -27.046 27.046 -0.000) 38.249 2.046 ( -9.899 9.899 -0.000) 13.999 2.243 ( -2.820 2.820 -0.000) 3.988 2.416 ( 1.081 -1.081 0.000) 1.529 2.566 ( -3.676 3.676 -0.000) 5.199 2.592 ( -0.370 0.370 -0.000) 0.523 2.759 ( -0.403 0.403 -0.000) 0.570 3.011 ( 1.158 -1.158 0.000) 1.638 3.117 ( -21.441 21.441 -0.000) 30.322 3.392 ( 2.056 -2.056 0.000) 2.907 3.417 ( 0.847 -0.847 0.000) 1.197 3.505 ( -17.046 17.046 -0.000) 24.106 3.797 ( -4.236 4.236 -0.000) 5.991 3.828 ( -5.014 5.014 -0.000) 7.090 5.205 ( 0.725 -0.725 0.000) 1.025 5.337 ( 1.242 -1.242 0.000) 1.757 5.515 ( -3.403 3.403 -0.000) 4.813 6.034 ( 2.178 -2.178 0.000) 3.080 7.476 ( 2.243 -2.243 0.000) 3.172 8.897 ( 11.505 -11.505 0.000) 16.270 8.903 ( 9.415 -9.415 0.000) 13.315 9.428 ( 8.450 -8.450 0.000) 11.950 9.435 ( 13.251 -13.251 0.000) 18.740 9.530 ( 11.867 -11.867 0.000) 16.783 9.591 ( 3.040 -3.040 0.000) 4.299 10.466 ( 5.926 -5.926 0.000) 8.381 10.546 ( 0.791 -0.791 0.000) 1.118 10.972 ( -0.979 0.979 -0.000) 1.384 11.629 ( -1.775 1.775 -0.000) 2.510 13.095 ( -5.686 5.686 -0.000) 8.041 13.797 ( -1.004 1.004 -0.000) 1.420 15.212 ( -2.658 2.658 -0.000) 3.759 16.411 ( 5.437 -5.437 0.000) 7.690 16.544 ( 6.442 -6.442 0.000) 9.110 22.760 ( 11.640 -11.640 0.000) 16.462 23.050 ( 11.154 -11.154 0.000) 15.774 ======================= Grid point 75 (34/77) ======================= q-point: ( 0.08 0.42 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.868 ( 4.553 -16.329 3.576) 17.325 1.912 ( 8.856 -13.139 5.270) 16.698 2.165 ( -0.587 -4.394 1.552) 4.696 2.234 ( 5.687 -4.969 -6.614) 10.038 2.446 ( 5.813 -2.191 2.193) 6.588 2.575 ( 2.145 -5.707 0.801) 6.150 2.934 ( -4.938 -4.315 -0.150) 6.559 3.214 ( -5.998 -3.830 9.822) 12.129 3.559 ( -0.097 2.011 -0.979) 2.239 3.792 ( 22.504 -5.430 -1.300) 23.186 4.166 ( 2.562 4.633 3.747) 6.486 4.293 ( 8.076 -5.011 -0.982) 9.555 4.411 ( 11.705 13.871 0.683) 18.163 5.055 ( 9.494 -5.963 -8.783) 14.242 5.429 ( -4.514 -25.017 -4.276) 25.778 5.675 ( -16.506 -19.163 -2.715) 25.436 5.740 ( -16.775 -1.928 -1.641) 16.965 5.802 ( -4.910 -6.753 1.598) 8.501 5.901 ( 3.075 -8.129 -6.155) 10.650 6.064 ( 21.150 -5.728 -1.903) 21.994 7.081 ( 8.350 -33.494 0.498) 34.523 7.111 ( 13.534 -32.410 0.304) 35.123 7.254 ( -4.429 -7.448 1.405) 8.778 7.649 ( 17.239 -10.000 -1.676) 20.000 8.323 ( 15.729 -36.734 -0.309) 39.961 8.942 ( 17.241 -18.162 1.651) 25.096 9.254 ( 7.644 -40.649 4.397) 41.594 11.128 ( -1.976 -3.612 -4.914) 6.411 11.948 ( -3.071 -3.731 -0.319) 4.843 13.605 ( -3.895 2.712 20.202) 20.752 14.800 ( -7.004 12.280 -18.983) 23.669 15.052 ( 11.562 8.040 -2.369) 14.280 15.220 ( 14.156 3.703 -0.341) 14.636 15.655 ( -3.382 -0.935 7.663) 8.428 20.795 ( 6.495 -26.393 -2.195) 27.269 20.978 ( 7.194 -28.663 0.943) 29.567 ======================= Grid point 77 (35/77) ======================= q-point: ( 0.08 0.42 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.737 ( 12.230 -12.230 6.046) 18.322 1.883 ( 10.466 -10.466 5.735) 15.873 2.112 ( 2.118 -2.118 1.034) 3.168 2.259 ( 6.061 -6.061 -8.669) 12.191 2.467 ( 5.866 -5.866 -0.056) 8.296 2.555 ( 3.911 -3.911 3.507) 6.549 2.782 ( 6.529 -6.529 9.433) 13.200 3.143 ( -4.264 4.264 2.353) 6.472 3.584 ( -1.300 1.300 -0.339) 1.870 4.092 ( 9.426 -9.426 -0.165) 13.332 4.146 ( 5.143 -5.143 3.800) 8.207 4.331 ( 16.734 -16.734 -4.383) 24.068 4.849 ( 13.399 -13.399 -14.732) 24.002 5.025 ( -7.810 7.810 9.232) 14.396 5.059 ( -5.446 5.446 -4.180) 8.763 5.259 ( 12.865 -12.865 -7.109) 19.533 5.425 ( -12.263 12.263 -4.520) 17.921 5.541 ( -5.807 5.807 0.417) 8.223 6.162 ( 17.736 -17.736 -5.574) 25.694 6.512 ( 17.696 -17.696 -0.440) 25.030 6.519 ( 22.680 -22.680 -0.615) 32.081 6.765 ( 23.488 -23.488 2.203) 33.291 7.128 ( 4.972 -4.972 1.379) 7.165 7.753 ( 19.627 -19.627 -3.402) 27.965 8.111 ( 28.760 -28.760 -1.361) 40.696 8.882 ( 26.400 -26.400 4.431) 37.597 8.956 ( 20.168 -20.168 1.073) 28.542 11.060 ( 0.281 -0.281 -3.448) 3.471 11.874 ( -1.320 1.320 0.960) 2.099 13.591 ( -5.064 5.064 20.518) 21.732 14.856 ( -9.907 9.907 -19.633) 24.119 15.356 ( 7.700 -7.700 0.127) 10.891 15.453 ( 6.553 -6.553 -0.065) 9.268 15.538 ( -7.645 7.645 6.698) 12.718 20.552 ( 21.410 -21.410 -3.552) 30.486 20.742 ( 19.057 -19.057 1.421) 26.988 ======================= Grid point 80 (36/77) ======================= q-point: ( 0.12 -0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.698 ( -20.080 0.000 -0.000) 20.080 1.743 ( -23.819 0.000 -0.000) 23.819 2.180 ( -1.633 0.000 -0.000) 1.633 2.279 ( -0.724 0.000 -0.000) 0.724 2.296 ( -5.588 0.000 -0.000) 5.588 2.551 ( -7.432 0.000 -0.000) 7.432 2.984 ( -24.374 0.000 -0.000) 24.374 3.190 ( 9.879 -0.000 0.000) 9.879 3.524 ( -7.098 0.000 -0.000) 7.098 3.672 ( 6.955 -0.000 0.000) 6.955 4.004 ( -6.267 0.000 -0.000) 6.267 4.193 ( -5.092 0.000 -0.000) 5.092 4.264 ( 27.043 -0.000 0.000) 27.043 5.062 ( -11.469 0.000 -0.000) 11.469 5.410 ( -7.057 0.000 -0.000) 7.057 5.885 ( -26.177 0.000 -0.000) 26.177 5.896 ( -13.092 0.000 -0.000) 13.092 5.947 ( 3.165 -0.000 0.000) 3.165 6.002 ( -5.027 0.000 -0.000) 5.027 6.008 ( -22.769 0.000 -0.000) 22.769 6.815 ( -29.730 0.000 -0.000) 29.730 7.093 ( -29.182 0.000 -0.000) 29.182 7.308 ( -7.444 0.000 -0.000) 7.444 7.483 ( -7.146 0.000 -0.000) 7.146 8.147 ( -41.424 0.000 -0.000) 41.424 8.710 ( -18.934 0.000 -0.000) 18.934 9.161 ( -36.080 0.000 -0.000) 36.080 11.226 ( -5.908 0.000 -0.000) 5.908 11.981 ( -7.373 0.000 -0.000) 7.373 13.350 ( -1.234 0.000 -0.000) 1.234 14.873 ( 4.979 -0.000 0.000) 4.979 15.054 ( 4.636 -0.000 0.000) 4.636 15.335 ( 23.222 -0.000 0.000) 23.222 15.462 ( -7.384 0.000 -0.000) 7.384 20.792 ( -21.880 0.000 -0.000) 21.880 20.879 ( -32.347 0.000 -0.000) 32.347 ======================= Grid point 81 (37/77) ======================= q-point: ( 0.12 0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.787 ( 17.656 0.000 7.010) 18.997 1.828 ( 17.188 0.000 4.714) 17.823 2.154 ( 6.818 -0.000 -6.772) 9.610 2.196 ( 4.325 0.000 1.520) 4.584 2.373 ( 0.921 0.000 2.522) 2.685 2.552 ( 6.700 0.000 0.202) 6.703 3.002 ( 8.365 0.000 0.198) 8.368 3.294 ( 5.263 0.000 9.916) 11.226 3.499 ( 7.209 -0.000 -1.666) 7.399 3.605 ( -6.339 -0.000 -4.195) 7.601 4.028 ( 5.858 0.000 1.589) 6.069 4.209 ( 9.126 0.000 0.518) 9.141 4.325 ( -30.548 0.000 4.328) 30.853 5.003 ( 8.737 -0.000 -6.955) 11.168 5.485 ( 6.823 0.000 6.398) 9.353 5.595 ( 28.062 -0.000 -14.915) 31.780 5.867 ( 22.946 -0.000 -4.066) 23.303 5.900 ( 5.337 -0.000 -8.029) 9.641 5.913 ( -0.567 -0.000 -1.593) 1.691 6.126 ( 13.029 0.000 6.927) 14.756 6.847 ( 30.110 0.000 1.535) 30.149 7.055 ( 29.058 -0.000 -1.707) 29.108 7.335 ( 7.296 0.000 1.407) 7.430 7.456 ( 9.668 -0.000 -2.749) 10.051 8.144 ( 42.344 -0.000 -0.147) 42.344 8.741 ( 20.502 0.000 1.856) 20.586 9.179 ( 43.094 0.000 1.508) 43.121 11.150 ( 4.064 -0.000 -4.753) 6.253 11.980 ( 4.478 -0.000 0.064) 4.478 13.650 ( -3.675 0.000 22.112) 22.416 14.875 ( -4.994 0.000 0.104) 4.996 14.933 ( -15.690 -0.000 -22.338) 27.298 15.053 ( -4.629 0.000 -0.061) 4.629 15.693 ( -1.485 0.000 8.173) 8.307 20.733 ( 28.055 -0.000 -3.132) 28.229 20.909 ( 28.920 0.000 1.284) 28.948 ======================= Grid point 87 (38/77) ======================= q-point: ( 0.12 -0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.087 ( 0.000 -12.447 -0.000) 12.447 2.366 ( 0.000 -0.658 0.000) 0.658 2.407 ( 0.000 1.930 0.000) 1.930 2.463 ( 0.000 0.104 0.000) 0.104 2.629 ( 0.000 1.042 -0.000) 1.042 2.676 ( 0.000 -2.978 0.000) 2.978 2.800 ( 0.000 -5.436 0.000) 5.436 3.112 ( 0.000 1.358 0.000) 1.358 3.254 ( 0.000 1.307 0.000) 1.307 3.407 ( 0.000 -0.373 0.000) 0.373 4.020 ( 0.000 -30.442 -0.000) 30.442 4.516 ( 0.000 -17.133 0.000) 17.133 4.580 ( 0.000 -42.540 -0.000) 42.540 4.788 ( 0.000 -23.925 -0.000) 23.925 4.864 ( 0.000 -13.178 0.000) 13.178 5.373 ( 0.000 -1.965 0.000) 1.965 5.430 ( 0.000 16.053 0.000) 16.053 6.341 ( 0.000 -11.637 -0.000) 11.637 7.333 ( 0.000 5.614 0.000) 5.614 7.434 ( 0.000 52.368 0.000) 52.368 8.071 ( 0.000 47.556 0.000) 47.556 8.681 ( 0.000 22.568 0.000) 22.568 8.769 ( 0.000 12.018 -0.000) 12.018 9.174 ( 0.000 20.032 0.000) 20.032 9.622 ( 0.000 -0.232 0.000) 0.232 10.090 ( 0.000 13.516 0.000) 13.516 10.743 ( 0.000 -7.173 0.000) 7.173 11.033 ( 0.000 -1.128 0.000) 1.128 11.903 ( 0.000 -9.782 0.000) 9.782 13.332 ( 0.000 -8.030 0.000) 8.030 14.024 ( 0.000 -7.616 0.000) 7.616 15.264 ( 0.000 1.036 0.000) 1.036 15.978 ( 0.000 15.890 0.000) 15.890 15.989 ( 0.000 23.399 0.000) 23.399 22.170 ( 0.000 19.017 0.000) 19.017 22.543 ( 0.000 16.200 -0.000) 16.200 ======================= Grid point 89 (39/77) ======================= q-point: ( 0.12 -0.12 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.109 ( 4.597 11.437 -0.000) 12.327 2.195 ( 3.167 16.709 -0.000) 17.007 2.222 ( 0.536 4.736 -0.000) 4.766 2.376 ( 6.145 0.119 0.000) 6.146 2.421 ( 2.925 1.307 0.000) 3.203 2.669 ( -0.869 3.400 -0.000) 3.510 2.985 ( -0.848 -3.752 0.000) 3.847 3.122 ( -11.875 3.222 -0.000) 12.305 3.438 ( -0.143 -17.118 0.000) 17.119 3.778 ( 2.234 3.970 -0.000) 4.555 4.069 ( 21.592 -3.488 0.000) 21.872 4.179 ( 1.751 4.415 -0.000) 4.750 4.560 ( 22.884 6.879 0.000) 23.895 5.258 ( 10.498 0.512 0.000) 10.510 5.611 ( -13.977 2.813 -0.000) 14.258 5.897 ( 8.451 6.020 0.000) 10.376 5.914 ( -18.977 9.490 -0.000) 21.218 5.984 ( -16.664 11.367 -0.000) 20.172 6.116 ( -1.404 3.384 -0.000) 3.663 6.484 ( 5.095 18.487 -0.000) 19.177 7.348 ( -4.091 5.960 -0.000) 7.229 7.697 ( 20.831 26.624 -0.000) 33.805 7.711 ( 9.886 18.323 -0.000) 20.820 7.749 ( 13.176 10.716 0.000) 16.983 8.933 ( 7.514 26.002 -0.000) 27.066 9.208 ( 15.758 12.027 0.000) 19.824 9.970 ( 3.010 38.537 -0.000) 38.655 11.252 ( -3.548 -0.377 -0.000) 3.568 12.116 ( -4.012 8.743 -0.000) 9.620 13.371 ( -2.216 2.714 -0.000) 3.504 14.835 ( -7.185 -16.688 0.000) 18.169 14.898 ( 11.540 -4.032 0.000) 12.224 15.145 ( 15.760 -4.356 0.000) 16.351 15.589 ( 0.960 4.636 -0.000) 4.734 21.238 ( 5.382 17.941 -0.000) 18.731 21.543 ( 6.144 26.404 -0.000) 27.109 ======================= Grid point 90 (40/77) ======================= q-point: ( 0.12 -0.62 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.009 ( 16.441 -10.230 -5.067) 20.016 2.329 ( 3.448 -11.472 1.067) 12.026 2.369 ( -1.962 -1.723 -1.688) 3.109 2.461 ( 1.163 -4.597 4.125) 6.285 2.521 ( 4.605 -1.478 -2.844) 5.610 2.640 ( -2.473 -2.429 -0.737) 3.544 2.750 ( -1.150 0.486 -2.014) 2.370 3.198 ( 6.408 0.513 -0.646) 6.461 3.256 ( -2.709 3.030 -0.098) 4.065 3.444 ( 0.221 -14.152 -1.148) 14.200 3.467 ( 5.176 -8.827 6.218) 11.974 3.814 ( 10.097 -37.091 -1.159) 38.458 3.993 ( 10.360 -29.399 0.340) 31.173 4.632 ( 0.909 -2.741 16.495) 16.746 4.687 ( 0.207 -5.038 -16.448) 17.204 5.356 ( 0.606 -0.796 2.891) 3.060 5.714 ( 1.259 11.138 -4.874) 12.223 6.055 ( -5.609 -8.872 7.782) 13.066 7.408 ( -1.842 4.015 -0.261) 4.425 8.321 ( -3.949 38.100 -0.987) 38.317 8.782 ( -17.892 8.340 -0.334) 19.743 8.901 ( -5.538 37.184 0.696) 37.601 9.124 ( -0.998 19.773 -1.601) 19.863 9.325 ( -17.878 12.994 0.107) 22.102 9.510 ( -9.888 -0.343 -4.394) 10.826 10.289 ( -4.556 10.729 -0.386) 11.663 10.614 ( -1.103 -2.838 4.561) 5.484 10.966 ( -3.635 -0.032 -4.832) 6.047 11.710 ( -0.118 -7.000 3.742) 7.938 13.207 ( 2.813 -6.408 -4.346) 8.238 13.921 ( 3.572 -6.263 6.162) 9.484 15.252 ( 1.878 -2.757 -1.639) 3.716 16.240 ( -3.960 11.791 -0.017) 12.438 16.341 ( -4.274 14.224 0.001) 14.852 22.441 ( -11.590 18.877 -0.422) 22.155 22.759 ( -11.932 17.376 0.272) 21.080 ======================= Grid point 91 (41/77) ======================= q-point: ( 0.12 -0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.260 ( -3.096 1.227 -0.000) 3.330 2.344 ( 2.185 2.345 -0.000) 3.205 2.400 ( -1.589 -0.668 -0.000) 1.723 2.498 ( 2.292 3.813 -0.000) 4.449 2.501 ( 6.259 0.542 0.000) 6.283 2.667 ( 0.175 1.136 -0.000) 1.149 2.899 ( -11.083 0.355 -0.000) 11.089 3.070 ( 5.069 3.883 0.000) 6.386 3.128 ( 0.107 -8.804 0.000) 8.805 3.691 ( -7.700 -2.820 -0.000) 8.200 4.232 ( -4.695 2.284 -0.000) 5.221 4.667 ( 27.938 1.305 0.000) 27.969 4.988 ( 8.142 1.148 0.000) 8.223 5.121 ( -30.479 0.744 -0.000) 30.488 5.400 ( -12.477 1.365 -0.000) 12.552 5.472 ( -37.324 4.072 -0.000) 37.546 5.533 ( -20.466 -0.024 -0.000) 20.466 6.433 ( 39.205 0.480 0.000) 39.208 6.450 ( 1.702 10.022 -0.000) 10.166 6.999 ( 31.930 1.026 0.000) 31.947 7.406 ( 6.328 2.889 0.000) 6.957 8.162 ( 22.652 0.987 0.000) 22.673 8.360 ( 11.608 16.423 -0.000) 20.111 8.580 ( 22.904 15.630 0.000) 27.729 9.436 ( 2.992 14.200 -0.000) 14.512 9.721 ( 16.863 5.669 0.000) 17.790 10.669 ( 2.688 23.582 -0.000) 23.735 11.072 ( -7.662 -5.750 -0.000) 9.579 12.124 ( -7.843 3.386 -0.000) 8.542 13.357 ( -5.504 3.527 -0.000) 6.537 14.387 ( -9.066 -11.353 0.000) 14.529 15.118 ( 12.628 -0.892 0.000) 12.659 15.503 ( 24.396 -1.297 0.000) 24.431 15.716 ( 6.778 1.995 0.000) 7.066 21.720 ( 13.301 11.166 0.000) 17.366 22.128 ( 11.456 14.084 -0.000) 18.155 ======================= Grid point 93 (42/77) ======================= q-point: ( 0.12 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.087 ( -12.563 3.052 -0.000) 12.929 2.352 ( -1.003 -0.860 -0.000) 1.322 2.415 ( 2.566 0.892 0.000) 2.717 2.489 ( -0.521 -3.645 0.000) 3.682 2.611 ( 2.368 -0.292 0.000) 2.386 2.722 ( -9.139 1.756 -0.000) 9.306 2.734 ( 0.582 2.002 -0.000) 2.085 3.111 ( -0.217 3.278 -0.000) 3.285 3.244 ( 3.912 3.832 0.000) 5.476 3.444 ( -5.732 -6.097 0.000) 8.368 4.032 ( -15.029 -2.012 -0.000) 15.163 4.427 ( -33.586 1.192 -0.000) 33.607 4.636 ( -38.828 -0.666 -0.000) 38.834 4.698 ( -39.430 -0.265 -0.000) 39.431 5.155 ( 1.734 -0.252 0.000) 1.752 5.207 ( 16.621 1.562 0.000) 16.694 5.373 ( -2.010 -2.831 0.000) 3.472 6.380 ( -10.708 -3.000 -0.000) 11.120 7.333 ( 5.578 0.029 0.000) 5.578 7.434 ( 52.351 0.122 0.000) 52.351 8.078 ( 47.227 -0.509 0.000) 47.230 8.630 ( 21.694 -0.182 0.000) 21.695 8.802 ( 13.356 2.982 0.000) 13.685 9.173 ( 19.949 -0.056 0.000) 19.949 9.631 ( -0.406 3.338 -0.000) 3.362 10.085 ( 13.705 0.489 0.000) 13.714 10.773 ( -7.898 -6.827 -0.000) 10.440 10.983 ( -0.802 6.909 -0.000) 6.955 11.945 ( -9.206 -3.383 -0.000) 9.808 13.299 ( -8.245 4.764 -0.000) 9.522 14.040 ( -7.556 -6.547 -0.000) 9.998 15.263 ( 1.031 1.602 -0.000) 1.905 15.978 ( 15.903 0.169 0.000) 15.904 15.989 ( 23.398 0.030 0.000) 23.398 22.170 ( 19.017 0.470 0.000) 19.023 22.543 ( 16.201 -0.295 0.000) 16.203 ======================= Grid point 96 (43/77) ======================= q-point: (-0.88 -0.13 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.082 ( -10.162 20.784 -0.000) 23.135 2.314 ( -2.942 1.430 -0.000) 3.271 2.387 ( -14.378 1.139 -0.000) 14.423 2.404 ( 0.142 -3.573 0.000) 3.576 2.568 ( -2.660 5.662 -0.000) 6.256 2.657 ( -0.985 -2.012 0.000) 2.240 2.758 ( 0.238 0.465 -0.000) 0.522 3.073 ( -8.856 4.005 -0.000) 9.720 3.346 ( 2.398 -1.961 0.000) 3.098 3.369 ( 1.896 3.032 -0.000) 3.576 3.640 ( -24.461 6.599 -0.000) 25.335 3.917 ( -20.663 5.464 -0.000) 21.373 4.045 ( -19.844 5.117 -0.000) 20.493 4.049 ( -26.261 6.632 -0.000) 27.085 5.178 ( 2.779 -2.370 0.000) 3.652 5.313 ( 0.384 -1.702 0.000) 1.745 5.509 ( 6.258 5.536 0.000) 8.355 6.055 ( -5.499 -9.265 0.000) 10.774 7.413 ( 3.982 -1.634 0.000) 4.304 8.334 ( 38.566 -3.366 0.000) 38.713 8.785 ( 8.895 -17.193 0.000) 19.358 8.893 ( 37.474 -5.866 0.000) 37.930 9.140 ( 18.167 -1.970 0.000) 18.274 9.318 ( 12.758 -18.758 0.000) 22.686 9.585 ( -1.112 -4.837 0.000) 4.963 10.293 ( 10.655 -4.221 0.000) 11.460 10.561 ( -2.000 -3.574 0.000) 4.096 10.994 ( -1.369 -0.662 -0.000) 1.521 11.703 ( -5.556 -3.122 -0.000) 6.373 13.241 ( -8.712 6.944 -0.000) 11.141 13.844 ( -3.592 -1.588 -0.000) 3.927 15.274 ( -3.273 3.001 -0.000) 4.441 16.240 ( 11.763 -3.949 0.000) 12.409 16.341 ( 14.217 -4.281 0.000) 14.848 22.447 ( 18.728 -11.289 0.000) 21.867 22.755 ( 17.468 -12.126 0.000) 21.264 ======================= Grid point 105 (44/77) ======================= q-point: ( 0.12 0.38 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.529 ( 8.296 -17.147 11.891) 22.455 1.628 ( 14.858 -15.252 8.817) 23.046 2.081 ( 3.478 -4.930 -4.878) 7.759 2.126 ( 4.609 -5.576 -7.212) 10.215 2.367 ( 2.870 -6.208 0.649) 6.870 2.470 ( 4.548 -4.384 3.578) 7.260 2.619 ( 7.707 -24.467 16.584) 30.546 3.256 ( -6.393 6.002 -1.819) 8.956 3.572 ( 10.975 -1.088 1.387) 11.116 3.706 ( 10.588 -3.924 -3.740) 11.895 4.080 ( 10.569 -9.149 -1.215) 14.031 4.112 ( 2.104 -5.069 -1.369) 5.657 4.618 ( 6.670 -34.849 -11.210) 37.210 4.904 ( 7.306 9.723 1.665) 12.275 5.061 ( 1.650 -2.252 -4.232) 5.070 5.346 ( -9.296 -8.613 -2.049) 12.837 5.686 ( -2.393 -4.108 0.183) 4.758 5.732 ( 7.072 -2.498 -2.538) 7.918 5.835 ( -12.162 3.930 -2.928) 13.112 5.980 ( 18.714 -2.830 -2.300) 19.066 6.430 ( -0.184 -28.600 -0.438) 28.604 6.478 ( 10.176 -29.330 0.975) 31.060 7.102 ( -3.296 -8.461 0.467) 9.092 7.368 ( 16.494 -18.093 -3.410) 24.719 7.546 ( 25.774 -39.845 -0.853) 47.462 8.421 ( 21.234 -35.279 -8.620) 42.069 8.576 ( 15.136 -25.647 0.829) 29.793 11.075 ( -1.491 -0.852 -1.217) 2.105 11.908 ( -1.645 -0.535 2.537) 3.071 13.721 ( -7.375 9.897 25.997) 28.778 14.976 ( -1.665 5.527 -8.934) 10.637 15.182 ( 6.376 1.437 -4.650) 8.022 15.274 ( 10.284 1.528 -0.045) 10.397 15.748 ( -10.151 12.857 2.746) 16.609 20.194 ( 13.332 -33.318 -7.513) 36.665 20.477 ( 7.643 -20.317 1.979) 21.797 ======================= Grid point 108 (45/77) ======================= q-point: ( 0.17 -0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 134 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.045 ( -14.833 0.000 -0.000) 14.833 2.162 ( -18.033 0.000 -0.000) 18.033 2.236 ( -3.685 0.000 -0.000) 3.685 2.294 ( -0.741 0.000 -0.000) 0.741 2.385 ( -3.198 0.000 -0.000) 3.198 2.675 ( -5.050 0.000 -0.000) 5.050 3.016 ( 7.295 -0.000 0.000) 7.295 3.280 ( -4.757 0.000 -0.000) 4.757 3.439 ( 16.571 -0.000 0.000) 16.571 3.631 ( -3.599 0.000 -0.000) 3.599 3.942 ( 2.832 -0.000 0.000) 2.832 4.101 ( -3.555 0.000 -0.000) 3.555 4.318 ( -7.269 0.000 -0.000) 7.269 5.166 ( -0.583 0.000 -0.000) 0.583 5.543 ( -6.371 0.000 -0.000) 6.371 5.883 ( 3.179 -0.000 0.000) 3.179 6.095 ( -3.942 0.000 -0.000) 3.942 6.185 ( -13.764 0.000 -0.000) 13.764 6.250 ( -14.522 0.000 -0.000) 14.522 6.513 ( -21.964 0.000 -0.000) 21.964 7.340 ( -17.624 0.000 -0.000) 17.624 7.494 ( -14.891 0.000 -0.000) 14.891 7.561 ( -1.783 0.000 -0.000) 1.783 7.649 ( -25.312 0.000 -0.000) 25.312 8.845 ( -28.866 0.000 -0.000) 28.866 9.028 ( -13.080 0.000 -0.000) 13.080 9.943 ( -39.331 0.000 -0.000) 39.331 11.288 ( -0.256 0.000 -0.000) 0.256 12.158 ( -9.362 0.000 -0.000) 9.362 13.393 ( -3.190 0.000 -0.000) 3.190 14.773 ( 4.847 -0.000 0.000) 4.847 14.925 ( 17.930 -0.000 0.000) 17.930 14.961 ( 4.487 -0.000 0.000) 4.487 15.583 ( -4.845 0.000 -0.000) 4.845 21.187 ( -17.344 0.000 -0.000) 17.344 21.483 ( -27.067 0.000 -0.000) 27.067 ======================= Grid point 109 (46/77) ======================= q-point: ( 0.17 0.33 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( 22.031 0.000 11.433) 24.821 1.471 ( 18.185 0.000 15.407) 23.834 1.999 ( 8.424 -0.000 -10.406) 13.388 2.109 ( 5.615 -0.000 -5.031) 7.539 2.357 ( 0.766 0.000 3.698) 3.777 2.404 ( 9.643 0.000 3.081) 10.124 2.542 ( 31.056 0.000 16.823) 35.320 3.334 ( 8.792 -0.000 -1.885) 8.992 3.351 ( -6.076 -0.000 -4.936) 7.829 3.722 ( -4.923 -0.000 -3.550) 6.069 3.889 ( 7.810 0.000 2.229) 8.122 4.094 ( 1.859 -0.000 -1.926) 2.677 4.555 ( 35.670 -0.000 -6.369) 36.234 4.889 ( -15.036 0.000 3.167) 15.366 5.093 ( 14.968 -0.000 -11.204) 18.697 5.336 ( 8.301 0.000 6.755) 10.702 5.519 ( 7.074 -0.000 -8.451) 11.021 5.807 ( 3.814 -0.000 -7.743) 8.631 5.855 ( 8.011 0.000 3.368) 8.690 6.031 ( -7.081 0.000 1.034) 7.156 6.288 ( 24.385 0.000 0.659) 24.394 6.497 ( 25.251 -0.000 -2.345) 25.360 7.180 ( 18.634 -0.000 -3.818) 19.021 7.206 ( 5.753 0.000 2.091) 6.122 7.234 ( 46.706 -0.000 0.303) 46.707 8.146 ( 42.023 -0.000 -13.435) 44.118 8.421 ( 31.281 -0.000 -2.315) 31.366 11.095 ( 0.366 -0.000 -0.835) 0.911 11.926 ( 1.138 0.000 3.127) 3.328 13.816 ( -14.904 0.000 29.969) 33.470 14.965 ( -3.886 0.000 0.120) 3.887 15.137 ( -3.628 -0.000 -0.069) 3.629 15.141 ( -2.792 -0.000 -11.732) 12.059 15.861 ( -17.064 0.000 1.445) 17.125 20.057 ( 39.753 -0.000 -9.611) 40.898 20.409 ( 20.171 0.000 1.748) 20.247 ======================= Grid point 117 (47/77) ======================= q-point: ( 0.17 -0.67 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.802 ( 0.000 -15.357 -0.000) 15.357 2.297 ( 0.000 -12.474 0.000) 12.474 2.417 ( -0.000 -11.991 -0.000) 11.991 2.420 ( 0.000 -1.422 0.000) 1.422 2.475 ( 0.000 1.834 0.000) 1.834 2.667 ( 0.000 -3.002 0.000) 3.002 2.761 ( 0.000 -0.152 0.000) 0.152 3.144 ( 0.000 1.953 0.000) 1.953 3.288 ( 0.000 1.778 0.000) 1.778 3.398 ( 0.000 -14.900 -0.000) 14.900 3.443 ( 0.000 -10.063 0.000) 10.063 3.726 ( 0.000 -38.009 0.000) 38.009 3.889 ( 0.000 -33.350 0.000) 33.350 4.623 ( 0.000 -3.442 -0.000) 3.442 4.682 ( 0.000 -6.570 0.000) 6.570 5.351 ( 0.000 -0.470 0.000) 0.470 5.699 ( 0.000 10.090 0.000) 10.090 6.112 ( 0.000 -10.626 -0.000) 10.626 7.427 ( 0.000 4.274 0.000) 4.274 8.359 ( 0.000 38.380 -0.000) 38.380 8.940 ( 0.000 29.721 0.000) 29.721 8.983 ( 0.000 16.149 0.000) 16.149 9.116 ( 0.000 20.931 -0.000) 20.931 9.512 ( 0.000 13.339 -0.000) 13.339 9.615 ( 0.000 0.226 0.000) 0.226 10.330 ( 0.000 10.627 0.000) 10.627 10.619 ( 0.000 -4.564 0.000) 4.564 11.013 ( 0.000 -0.982 -0.000) 0.982 11.714 ( 0.000 -8.865 0.000) 8.865 13.179 ( 0.000 -7.028 0.000) 7.028 13.885 ( 0.000 -6.111 0.000) 6.111 15.233 ( 0.000 -2.858 0.000) 2.858 16.278 ( 0.000 12.712 -0.000) 12.712 16.382 ( 0.000 15.594 0.000) 15.594 22.560 ( 0.000 19.018 0.000) 19.018 22.882 ( 0.000 16.819 -0.000) 16.819 ======================= Grid point 119 (48/77) ======================= q-point: ( 0.17 -0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.283 ( 0.014 4.846 -0.000) 4.846 2.312 ( 1.160 4.666 -0.000) 4.808 2.383 ( 5.162 0.749 0.000) 5.216 2.421 ( -0.252 -0.872 0.000) 0.907 2.463 ( 0.999 9.371 -0.000) 9.424 2.681 ( -1.732 -2.110 0.000) 2.730 2.985 ( 3.121 4.042 -0.000) 5.107 3.108 ( -9.533 -4.161 -0.000) 10.402 3.134 ( -0.691 -9.203 0.000) 9.229 3.873 ( -10.042 2.090 -0.000) 10.257 4.040 ( 30.151 0.721 0.000) 30.160 4.261 ( 2.869 3.606 -0.000) 4.608 4.679 ( 21.128 5.189 0.000) 21.756 5.216 ( 10.734 -4.365 0.000) 11.587 5.632 ( -17.477 -0.028 -0.000) 17.477 6.000 ( 22.860 4.242 0.000) 23.250 6.049 ( -11.438 3.403 -0.000) 11.934 6.181 ( -22.757 7.985 -0.000) 24.117 6.182 ( -14.525 3.131 -0.000) 14.859 6.755 ( -2.248 7.972 -0.000) 8.283 7.441 ( -5.373 3.340 -0.000) 6.327 7.759 ( 16.363 0.940 0.000) 16.390 8.118 ( 21.999 14.924 0.000) 26.584 8.152 ( 8.729 15.070 -0.000) 17.415 9.353 ( 4.520 15.780 -0.000) 16.415 9.394 ( 14.440 6.678 0.000) 15.910 10.636 ( 0.783 27.133 -0.000) 27.145 11.194 ( -4.339 -5.406 0.000) 6.932 12.255 ( -4.876 4.209 -0.000) 6.441 13.446 ( -3.226 4.977 -0.000) 5.931 14.543 ( -6.294 -12.685 0.000) 14.161 14.831 ( 12.940 -2.496 0.000) 13.178 15.073 ( 17.132 -2.685 0.000) 17.341 15.661 ( 0.420 2.834 -0.000) 2.865 21.525 ( 6.303 10.394 -0.000) 12.156 21.962 ( 5.304 14.779 -0.000) 15.702 ======================= Grid point 120 (49/77) ======================= q-point: ( 0.17 -0.67 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.788 ( 15.256 -15.256 -15.712) 26.690 1.903 ( 18.862 -18.862 11.055) 28.874 2.363 ( 0.196 -0.196 -3.642) 3.652 2.377 ( 2.835 -2.835 6.257) 7.431 2.540 ( 0.623 -0.623 -3.538) 3.646 2.573 ( 1.473 -1.473 0.808) 2.234 2.763 ( -0.268 0.268 -1.191) 1.249 3.105 ( 17.712 -17.712 -1.152) 25.075 3.211 ( 1.759 -1.759 16.902) 17.084 3.267 ( 8.076 -8.076 -14.354) 18.343 3.304 ( -1.561 1.561 0.749) 2.331 3.495 ( -1.071 1.071 0.448) 1.579 3.514 ( 17.420 -17.420 0.083) 24.635 4.587 ( 1.724 -1.724 34.055) 34.142 4.611 ( 2.706 -2.706 -33.814) 34.029 5.348 ( 0.189 -0.189 1.567) 1.590 5.852 ( -1.682 1.682 -15.370) 15.553 5.931 ( 1.879 -1.879 17.027) 17.234 7.474 ( -2.355 2.355 -0.161) 3.334 8.870 ( -11.966 11.966 -1.976) 17.037 8.905 ( -9.494 9.494 0.180) 13.428 9.432 ( -10.713 10.713 -0.446) 15.156 9.441 ( -9.757 9.757 0.895) 13.828 9.528 ( -10.351 10.351 -0.121) 14.639 9.556 ( -7.767 7.767 -2.223) 11.207 10.462 ( -6.042 6.042 -0.249) 8.549 10.572 ( 0.780 -0.780 2.291) 2.542 10.981 ( -1.083 1.083 -2.675) 3.082 11.600 ( 3.800 -3.800 2.374) 5.875 13.103 ( 3.806 -3.806 -2.147) 5.795 13.823 ( 3.392 -3.392 3.076) 5.699 15.200 ( 2.069 -2.069 -0.833) 3.042 16.411 ( -5.441 5.441 -0.003) 7.695 16.544 ( -6.440 6.440 0.002) 9.107 22.757 ( -11.799 11.799 -0.215) 16.687 23.052 ( -11.050 11.050 0.142) 15.628 ======================= Grid point 121 (50/77) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.281 ( -6.638 2.724 -0.000) 7.175 2.364 ( -0.603 -1.979 0.000) 2.069 2.373 ( 1.338 0.455 0.000) 1.413 2.495 ( -0.385 -3.993 0.000) 4.011 2.501 ( 6.275 -0.930 0.000) 6.343 2.711 ( 1.703 2.531 -0.000) 3.051 2.902 ( -7.461 -0.229 -0.000) 7.465 3.085 ( 1.615 3.615 -0.000) 3.960 3.170 ( 3.365 5.903 -0.000) 6.795 3.612 ( -10.902 -5.017 -0.000) 12.000 4.266 ( -8.197 0.986 -0.000) 8.256 4.682 ( 28.183 0.161 0.000) 28.183 4.965 ( 4.905 -3.027 0.000) 5.764 5.135 ( -30.545 0.649 -0.000) 30.552 5.384 ( 4.719 -2.924 0.000) 5.551 5.528 ( -39.429 1.200 -0.000) 39.448 5.539 ( -37.030 0.054 -0.000) 37.030 6.428 ( 41.445 -0.970 0.000) 41.457 6.553 ( -2.958 -0.135 -0.000) 2.961 6.978 ( 34.594 -2.748 0.000) 34.703 7.440 ( 6.196 0.552 0.000) 6.221 8.180 ( 22.533 0.717 0.000) 22.545 8.540 ( 12.846 1.516 0.000) 12.935 8.736 ( 23.450 -0.022 0.000) 23.450 9.612 ( 2.557 3.027 -0.000) 3.962 9.784 ( 16.248 0.689 0.000) 16.263 10.923 ( -6.743 -9.531 0.000) 11.675 11.003 ( -1.174 10.021 -0.000) 10.090 12.123 ( -8.377 -3.521 -0.000) 9.087 13.456 ( -7.230 6.518 -0.000) 9.734 14.192 ( -7.427 -8.457 0.000) 11.255 15.118 ( 14.068 1.015 0.000) 14.105 15.489 ( 25.398 0.061 0.000) 25.398 15.746 ( 5.675 1.170 0.000) 5.794 21.839 ( 13.636 0.589 0.000) 13.649 22.268 ( 11.036 -0.353 0.000) 11.042 ======================= Grid point 124 (51/77) ======================= q-point: (-0.83 -0.17 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.247 ( -6.500 9.217 -0.000) 11.278 2.338 ( 0.056 -0.864 0.000) 0.866 2.398 ( 0.975 -5.098 0.000) 5.191 2.427 ( 2.925 -0.041 0.000) 2.925 2.590 ( 4.205 -0.060 0.000) 4.205 2.755 ( 0.114 0.290 -0.000) 0.311 2.762 ( -8.589 1.911 -0.000) 8.799 3.261 ( -4.535 12.560 -0.000) 13.354 3.318 ( -3.373 -6.228 0.000) 7.083 3.325 ( 2.122 4.061 -0.000) 4.582 4.009 ( -14.750 -0.339 -0.000) 14.754 4.455 ( -33.016 1.602 -0.000) 33.055 4.644 ( -34.387 1.815 -0.000) 34.435 4.706 ( -35.579 1.283 -0.000) 35.602 5.094 ( 3.490 -5.947 0.000) 6.895 5.254 ( 17.673 3.150 0.000) 17.951 5.337 ( -2.274 -0.837 -0.000) 2.423 6.229 ( -10.438 -12.207 0.000) 16.061 7.319 ( 6.086 -1.439 0.000) 6.254 7.410 ( 52.307 -2.538 0.000) 52.369 8.032 ( 46.124 -4.107 0.000) 46.307 8.543 ( 15.697 -12.103 0.000) 19.821 8.762 ( 18.654 -4.231 0.000) 19.128 9.000 ( 18.921 -17.213 0.000) 25.579 9.597 ( 0.659 -6.565 0.000) 6.598 10.049 ( 13.871 -4.300 0.000) 14.522 10.615 ( -3.041 -9.633 0.000) 10.101 11.032 ( -2.502 -1.110 -0.000) 2.737 11.842 ( -8.070 -5.985 -0.000) 10.047 13.430 ( -9.926 8.445 -0.000) 13.032 13.933 ( -5.272 -4.186 -0.000) 6.731 15.312 ( 0.919 3.294 -0.000) 3.420 15.962 ( 14.640 -1.974 0.000) 14.772 15.978 ( 21.861 -1.293 0.000) 21.899 22.063 ( 18.673 -10.910 0.000) 21.627 22.402 ( 16.879 -13.421 0.000) 21.565 ======================= Grid point 127 (52/77) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.328 ( 3.615 -3.615 0.000) 5.112 2.332 ( -2.268 2.268 -0.000) 3.208 2.351 ( -1.199 1.199 -0.000) 1.696 2.439 ( -0.698 0.698 -0.000) 0.987 2.653 ( -2.711 2.711 -0.000) 3.834 2.674 ( -5.486 5.486 -0.000) 7.758 2.756 ( 0.355 -0.355 0.000) 0.502 3.177 ( -2.200 2.200 -0.000) 3.112 3.400 ( -0.328 0.328 -0.000) 0.464 3.427 ( -13.661 13.661 -0.000) 19.319 3.821 ( -9.816 9.816 -0.000) 13.882 4.049 ( -10.958 10.958 -0.000) 15.496 4.265 ( -18.100 18.100 -0.000) 25.597 4.314 ( -19.127 19.127 -0.000) 27.050 5.085 ( 6.954 -6.954 0.000) 9.834 5.304 ( -0.756 0.756 -0.000) 1.069 5.603 ( 0.422 -0.422 0.000) 0.597 5.847 ( 7.834 -7.834 0.000) 11.078 7.363 ( 3.333 -3.333 0.000) 4.714 8.168 ( 23.677 -23.677 0.000) 33.484 8.308 ( 20.163 -20.163 0.000) 28.515 8.664 ( 24.090 -24.090 0.000) 34.069 8.833 ( 22.416 -22.416 0.000) 31.701 9.002 ( 12.516 -12.516 0.000) 17.701 9.486 ( 4.467 -4.467 0.000) 6.317 10.151 ( 9.861 -9.861 0.000) 13.946 10.482 ( 4.808 -4.808 0.000) 6.799 10.973 ( 0.695 -0.695 0.000) 0.983 11.678 ( -1.189 1.189 -0.000) 1.681 13.413 ( -10.122 10.122 -0.000) 14.315 13.836 ( -0.781 0.781 -0.000) 1.104 15.344 ( -3.605 3.605 -0.000) 5.098 16.111 ( 9.220 -9.220 0.000) 13.039 16.200 ( 10.248 -10.248 0.000) 14.493 22.140 ( 18.475 -18.475 0.000) 26.128 22.432 ( 19.205 -19.205 0.000) 27.160 ======================= Grid point 136 (53/77) ======================= q-point: ( 0.17 0.33 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( 13.916 -13.916 20.245) 28.234 1.289 ( 19.463 -19.463 12.640) 30.288 1.933 ( 15.674 -15.674 -2.754) 22.337 1.968 ( 8.022 -8.022 -12.160) 16.631 2.068 ( 16.773 -16.773 22.089) 32.413 2.320 ( 1.503 -1.503 4.952) 5.389 2.403 ( 3.136 -3.136 4.228) 6.127 3.384 ( -5.652 5.652 -9.261) 12.234 3.420 ( 15.235 -15.235 -0.607) 21.554 3.679 ( -1.899 1.899 -2.569) 3.717 3.888 ( 9.222 -9.222 0.737) 13.063 3.984 ( 21.720 -21.720 -18.493) 35.854 4.108 ( -2.489 2.489 1.432) 3.800 4.684 ( 10.492 -10.492 -4.422) 15.482 5.123 ( 0.873 -0.873 3.905) 4.095 5.380 ( 2.237 -2.237 7.476) 8.117 5.603 ( 5.132 -5.132 -7.416) 10.377 5.681 ( -2.626 2.626 -4.736) 6.018 5.906 ( 7.839 -7.839 -6.262) 12.733 5.964 ( 5.378 -5.378 0.454) 7.620 6.058 ( 5.503 -5.503 1.240) 7.881 6.206 ( -14.543 14.543 0.711) 20.580 6.752 ( 30.370 -30.370 -0.253) 42.951 6.977 ( 9.688 -9.688 -5.932) 14.929 6.987 ( 17.558 -17.558 -3.068) 25.019 7.722 ( 34.158 -34.158 -23.491) 53.715 8.071 ( 23.875 -23.875 1.400) 33.793 11.105 ( -3.346 3.346 0.733) 4.788 11.914 ( -0.803 0.803 4.573) 4.712 14.033 ( -21.427 21.427 34.923) 46.237 15.041 ( -0.916 0.916 -4.108) 4.308 15.123 ( 3.914 -3.914 0.135) 5.537 15.268 ( 2.871 -2.871 -0.072) 4.061 16.085 ( -16.540 16.540 -2.940) 23.575 19.515 ( 32.731 -32.731 -16.429) 49.118 20.207 ( 6.489 -6.489 3.249) 9.735 ======================= Grid point 137 (54/77) ======================= q-point: ( 0.21 -0.21 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.285 ( -8.958 0.000 -0.000) 8.958 2.309 ( -2.390 0.000 -0.000) 2.390 2.309 ( -1.796 0.000 -0.000) 1.796 2.421 ( -0.352 0.000 -0.000) 0.352 2.453 ( -11.114 0.000 -0.000) 11.114 2.711 ( 3.309 -0.000 0.000) 3.309 2.955 ( -3.192 0.000 -0.000) 3.192 3.139 ( 9.962 -0.000 0.000) 9.962 3.247 ( 6.414 -0.000 0.000) 6.414 3.671 ( -0.644 0.000 -0.000) 0.644 4.003 ( -4.761 0.000 -0.000) 4.761 4.151 ( -1.671 0.000 -0.000) 1.671 4.469 ( -7.617 0.000 -0.000) 7.617 5.123 ( 4.475 -0.000 0.000) 4.475 5.657 ( -4.892 0.000 -0.000) 4.892 5.826 ( 2.339 -0.000 0.000) 2.339 6.147 ( -1.069 0.000 -0.000) 1.069 6.398 ( -7.207 0.000 -0.000) 7.207 6.484 ( -8.725 0.000 -0.000) 8.725 6.823 ( -8.991 0.000 -0.000) 8.991 7.509 ( -4.383 0.000 -0.000) 4.383 7.582 ( -0.748 0.000 -0.000) 0.748 7.849 ( -14.632 0.000 -0.000) 14.632 8.054 ( -14.479 0.000 -0.000) 14.479 9.231 ( -7.296 0.000 -0.000) 7.296 9.300 ( -16.707 0.000 -0.000) 16.707 10.629 ( -28.177 0.000 -0.000) 28.177 11.238 ( 5.343 -0.000 0.000) 5.343 12.305 ( -4.435 0.000 -0.000) 4.435 13.479 ( -5.510 0.000 -0.000) 5.510 14.617 ( 13.318 -0.000 0.000) 13.318 14.692 ( 3.065 -0.000 0.000) 3.065 14.886 ( 2.839 -0.000 0.000) 2.839 15.661 ( -3.151 0.000 -0.000) 3.151 21.463 ( -9.991 0.000 -0.000) 9.991 21.910 ( -14.994 0.000 -0.000) 14.994 ======================= Grid point 138 (55/77) ======================= q-point: ( 0.21 0.29 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( 22.080 0.000 18.656) 28.906 1.095 ( 21.961 0.000 22.932) 31.752 1.731 ( 35.554 0.000 28.888) 45.810 1.840 ( 6.841 -0.000 -13.112) 14.789 1.945 ( 13.725 -0.000 -3.653) 14.203 2.343 ( 0.540 0.000 4.230) 4.264 2.346 ( 1.428 0.000 4.500) 4.721 3.178 ( 6.185 -0.000 -2.250) 6.581 3.456 ( -3.553 -0.000 -15.202) 15.611 3.717 ( 19.683 -0.000 -11.474) 22.783 3.742 ( 6.059 0.000 2.948) 6.738 3.809 ( 24.271 -0.000 -9.595) 26.099 4.153 ( -7.746 0.000 5.775) 9.662 4.633 ( 9.945 -0.000 -8.863) 13.322 5.166 ( 1.202 0.000 6.652) 6.759 5.166 ( 7.770 0.000 7.774) 10.991 5.598 ( -9.293 -0.000 -4.007) 10.120 5.751 ( 1.849 -0.000 -6.915) 7.158 5.751 ( 1.796 -0.000 -3.968) 4.356 5.925 ( 11.673 -0.000 -1.671) 11.792 6.101 ( 13.725 -0.000 -2.055) 13.878 6.303 ( 8.817 -0.000 -0.455) 8.828 6.415 ( 4.636 -0.000 -0.291) 4.646 6.787 ( 19.383 -0.000 -2.809) 19.585 7.113 ( 3.309 0.000 2.420) 4.099 7.118 ( 59.663 -0.000 -30.201) 66.872 7.791 ( 33.693 0.000 0.655) 33.699 11.154 ( -5.590 -0.000 -1.129) 5.703 11.925 ( -0.714 0.000 5.314) 5.362 14.365 ( -44.068 0.000 37.355) 57.770 15.025 ( -2.086 0.000 0.129) 2.090 15.100 ( 4.187 -0.000 -1.920) 4.606 15.193 ( -1.958 -0.000 -0.072) 1.959 16.269 ( -19.488 -0.000 -3.368) 19.777 19.113 ( 56.478 -0.000 -20.421) 60.057 20.166 ( 3.333 0.000 3.145) 4.583 ======================= Grid point 148 (56/77) ======================= q-point: ( 0.21 -0.71 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.524 ( 0.000 -11.180 0.000) 11.180 1.769 ( 0.000 -30.265 -0.000) 30.265 2.335 ( 0.000 -0.861 0.000) 0.861 2.377 ( 0.000 -2.177 -0.000) 2.177 2.514 ( 0.000 1.606 0.000) 1.606 2.577 ( 0.000 -4.355 -0.000) 4.355 2.754 ( 0.000 -1.048 0.000) 1.048 2.891 ( 0.000 -27.085 0.000) 27.085 3.181 ( 0.000 1.383 0.000) 1.383 3.241 ( 0.000 -5.440 -0.000) 5.440 3.311 ( 0.000 -3.280 0.000) 3.280 3.343 ( 0.000 -16.024 0.000) 16.024 3.509 ( 0.000 1.636 0.000) 1.636 4.569 ( 0.000 -1.998 -0.001) 1.998 4.583 ( -0.000 -3.453 0.001) 3.453 5.346 ( 0.000 -0.100 0.000) 0.100 5.838 ( 0.000 4.202 0.000) 4.202 5.941 ( -0.000 -6.179 -0.000) 6.179 7.498 ( 0.000 2.607 0.000) 2.607 8.916 ( 0.000 17.692 -0.000) 17.692 9.068 ( 0.000 2.384 0.000) 2.384 9.484 ( 0.000 14.572 -0.000) 14.572 9.517 ( 0.000 16.959 0.000) 16.959 9.651 ( 0.000 3.997 0.000) 3.997 9.693 ( 0.000 5.191 -0.000) 5.191 10.512 ( 0.000 7.316 0.000) 7.316 10.579 ( 0.000 0.280 0.000) 0.280 10.994 ( 0.000 -0.840 -0.000) 0.840 11.562 ( 0.000 -5.970 0.000) 5.970 13.064 ( 0.000 -4.189 0.000) 4.189 13.789 ( 0.000 -3.373 -0.000) 3.373 15.179 ( 0.000 -2.154 0.000) 2.154 16.464 ( 0.000 5.981 -0.000) 5.981 16.607 ( 0.000 7.205 0.000) 7.205 22.878 ( 0.000 11.890 0.000) 11.890 23.166 ( 0.000 10.745 -0.000) 10.745 ======================= Grid point 150 (57/77) ======================= q-point: ( 0.21 -0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.328 ( 0.644 1.127 -0.000) 1.298 2.383 ( -1.142 -2.786 0.000) 3.011 2.386 ( -0.099 2.158 -0.000) 2.160 2.398 ( 2.029 0.237 0.000) 2.043 2.518 ( -2.007 -4.928 0.000) 5.321 2.672 ( 1.962 3.229 -0.000) 3.778 3.021 ( -4.365 -5.723 0.000) 7.198 3.070 ( -0.688 3.912 -0.000) 3.973 3.117 ( 1.862 8.118 -0.000) 8.329 3.844 ( -7.633 -3.591 -0.000) 8.436 4.075 ( 24.653 1.185 0.000) 24.681 4.317 ( 4.880 1.958 0.000) 5.258 4.765 ( 15.301 3.349 0.000) 15.663 5.091 ( 13.182 -7.978 0.000) 15.408 5.629 ( -16.967 0.025 -0.000) 16.967 6.057 ( 22.304 1.298 0.000) 22.342 6.060 ( -3.993 -1.778 -0.000) 4.371 6.212 ( -22.909 -0.802 -0.000) 22.923 6.288 ( -21.212 2.659 -0.000) 21.378 6.790 ( -4.637 -4.481 -0.000) 6.449 7.480 ( -5.837 0.544 -0.000) 5.863 7.776 ( 16.571 0.645 0.000) 16.584 8.270 ( 21.963 0.102 0.000) 21.963 8.308 ( 9.752 0.388 0.000) 9.760 9.471 ( 13.783 0.980 0.000) 13.818 9.540 ( 3.933 2.477 0.000) 4.648 11.027 ( -1.115 12.312 -0.000) 12.362 11.029 ( -3.678 -11.666 0.000) 12.232 12.262 ( -5.112 -3.462 -0.000) 6.174 13.573 ( -4.274 7.926 -0.000) 9.005 14.323 ( -5.487 -9.618 0.000) 11.073 14.807 ( 13.742 0.258 0.000) 13.744 15.045 ( 17.555 -0.013 0.000) 17.555 15.710 ( -0.193 2.146 -0.000) 2.155 21.637 ( 6.652 0.656 0.000) 6.685 22.108 ( 5.112 -0.376 0.000) 5.126 ======================= Grid point 153 (58/77) ======================= q-point: (-0.79 -0.21 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.327 ( 1.065 -1.917 0.000) 2.193 2.337 ( -2.691 -0.054 -0.000) 2.691 2.363 ( 2.963 -1.613 0.000) 3.373 2.372 ( 0.984 -7.880 0.000) 7.941 2.505 ( 3.863 3.605 0.000) 5.284 2.748 ( 0.486 1.318 -0.000) 1.404 2.872 ( -2.565 -3.082 0.000) 4.010 3.253 ( 0.586 12.398 -0.000) 12.412 3.291 ( 1.159 6.007 -0.000) 6.117 3.515 ( -12.674 -3.123 -0.000) 13.054 4.267 ( -10.326 -0.888 -0.000) 10.364 4.670 ( 28.945 -1.464 0.000) 28.982 4.871 ( 5.409 -6.591 0.000) 8.526 5.149 ( -30.169 0.811 -0.000) 30.179 5.305 ( 3.522 -4.479 0.000) 5.698 5.512 ( -32.305 -2.892 -0.000) 32.435 5.518 ( -37.158 -2.032 -0.000) 37.213 6.396 ( 42.732 -2.142 0.000) 42.786 6.422 ( -8.066 -13.287 0.000) 15.544 6.912 ( 39.876 -3.486 0.000) 40.028 7.430 ( 5.880 -1.541 0.000) 6.079 8.165 ( 21.111 -3.877 0.000) 21.464 8.431 ( 14.725 -11.293 0.000) 18.556 8.581 ( 22.739 -15.450 0.000) 27.491 9.543 ( 4.676 -10.144 0.000) 11.170 9.745 ( 16.372 -4.718 0.000) 17.038 10.669 ( -2.231 -16.754 0.000) 16.902 11.091 ( -3.264 -0.072 -0.000) 3.265 12.008 ( -8.105 -7.021 -0.000) 10.723 13.621 ( -8.904 10.186 -0.000) 13.529 14.046 ( -5.807 -6.267 0.000) 8.544 15.160 ( 14.691 3.160 0.000) 15.027 15.505 ( 24.406 1.340 0.000) 24.443 15.761 ( 4.066 0.192 0.000) 4.070 21.740 ( 13.203 -10.394 0.000) 16.804 22.115 ( 11.484 -14.539 0.000) 18.527 ======================= Grid point 156 (59/77) ======================= q-point: (-0.79 -0.21 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.257 ( 3.366 -6.602 0.000) 7.410 2.326 ( 1.632 -0.450 0.000) 1.693 2.345 ( 2.138 -1.182 0.000) 2.443 2.374 ( 4.672 -4.926 0.000) 6.789 2.662 ( 1.566 4.665 -0.000) 4.921 2.756 ( -0.451 0.132 -0.000) 0.470 2.780 ( -2.910 -0.501 -0.000) 2.953 3.209 ( -3.559 -3.846 0.000) 5.240 3.399 ( 0.080 3.340 -0.000) 3.341 3.665 ( -6.594 27.737 -0.000) 28.510 4.015 ( -10.241 0.890 -0.000) 10.280 4.489 ( -31.655 1.874 -0.000) 31.711 4.725 ( -23.254 6.567 -0.000) 24.164 4.761 ( -23.351 4.497 -0.000) 23.780 4.932 ( 4.811 -9.791 0.000) 10.909 5.328 ( 20.403 4.193 0.000) 20.829 5.329 ( -1.389 -0.144 -0.000) 1.396 5.896 ( -7.391 -21.102 0.000) 22.358 7.275 ( 6.472 -3.009 0.000) 7.138 7.333 ( 50.259 -5.242 0.000) 50.532 7.911 ( 42.922 -8.252 0.000) 43.708 8.087 ( 9.973 -32.608 0.000) 34.099 8.504 ( 16.421 -31.896 0.000) 35.875 8.663 ( 20.579 -7.322 0.000) 21.843 9.386 ( 6.466 -14.056 0.000) 15.471 9.910 ( 14.197 -9.702 0.000) 17.195 10.367 ( 6.547 -15.579 0.000) 16.899 10.986 ( -2.121 -2.393 0.000) 3.197 11.753 ( -5.923 -2.094 -0.000) 6.283 13.633 ( -11.743 11.928 -0.000) 16.738 13.872 ( -2.783 -1.938 -0.000) 3.392 15.390 ( 0.346 4.452 -0.000) 4.465 15.886 ( 11.962 -6.056 0.000) 13.407 15.925 ( 17.285 -4.468 0.000) 17.854 21.760 ( 18.594 -18.732 0.000) 26.394 22.041 ( 18.855 -21.743 0.000) 28.780 ======================= Grid point 167 (60/77) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 134 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.318 ( -0.285 0.000 -0.000) 0.285 2.352 ( -1.295 0.000 -0.000) 1.295 2.397 ( 2.698 -0.000 0.000) 2.698 2.410 ( -3.126 0.000 -0.000) 3.126 2.548 ( 7.054 -0.000 0.000) 7.054 2.650 ( -4.959 0.000 -0.000) 4.959 3.048 ( 4.409 -0.000 0.000) 4.409 3.098 ( -9.134 0.000 -0.000) 9.134 3.119 ( 0.690 -0.000 0.000) 0.690 3.667 ( 0.762 -0.000 0.000) 0.762 4.055 ( 0.168 -0.000 0.000) 0.168 4.172 ( -0.433 0.000 -0.000) 0.433 4.608 ( -6.137 0.000 -0.000) 6.137 4.993 ( 8.530 -0.000 0.000) 8.530 5.731 ( -2.345 0.000 -0.000) 2.345 5.796 ( 0.510 -0.000 0.000) 0.510 6.130 ( 2.845 -0.000 0.000) 2.845 6.468 ( 0.127 -0.000 0.000) 0.127 6.589 ( -1.736 0.000 -0.000) 1.736 6.872 ( 3.912 -0.000 0.000) 3.912 7.559 ( -0.702 0.000 -0.000) 0.702 7.597 ( -0.653 0.000 -0.000) 0.653 8.001 ( -0.115 0.000 -0.000) 0.115 8.198 ( 0.329 -0.000 0.000) 0.329 9.316 ( -1.174 0.000 -0.000) 1.174 9.494 ( -2.304 0.000 -0.000) 2.304 11.039 ( -13.105 0.000 -0.000) 13.105 11.066 ( 12.496 -0.000 0.000) 12.496 12.314 ( 3.422 -0.000 0.000) 3.422 13.617 ( -8.485 0.000 -0.000) 8.485 14.387 ( 10.026 -0.000 0.000) 10.026 14.660 ( -0.032 0.000 -0.000) 0.032 14.856 ( 0.020 -0.000 0.000) 0.020 15.715 ( -2.425 0.000 -0.000) 2.425 21.572 ( -0.676 0.000 -0.000) 0.676 22.058 ( 0.380 -0.000 0.000) 0.380 ======================= Grid point 168 (61/77) ======================= q-point: ( 0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 49 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( 0.000 0.000 26.792) 26.792 0.662 ( 0.000 0.000 26.792) 26.792 1.378 ( 0.000 0.000 57.611) 57.611 1.764 ( -0.000 -0.000 -14.209) 14.209 1.764 ( -0.000 -0.000 -14.209) 14.209 2.337 ( 0.000 0.000 4.367) 4.367 2.337 ( 0.000 0.000 4.367) 4.367 3.113 ( -0.000 -0.000 -2.431) 2.431 3.113 ( -0.000 -0.000 -2.431) 2.431 3.514 ( -0.000 -0.000 -25.139) 25.139 3.677 ( 0.000 0.000 3.274) 3.274 3.677 ( 0.000 0.000 3.274) 3.274 4.274 ( 0.000 0.000 8.170) 8.170 4.667 ( -0.000 -0.000 -20.775) 20.775 5.079 ( 0.000 0.000 8.467) 8.467 5.079 ( 0.000 0.000 8.467) 8.467 5.733 ( -0.000 -0.000 -7.333) 7.333 5.733 ( -0.000 -0.000 -7.333) 7.333 5.812 ( -0.000 -0.000 -2.922) 2.922 5.812 ( -0.000 -0.000 -2.922) 2.922 5.945 ( 0.000 0.000 11.426) 11.426 5.965 ( -0.000 -0.000 -1.303) 1.303 5.965 ( -0.000 -0.000 -1.303) 1.303 6.556 ( -0.000 -0.000 -1.144) 1.144 7.080 ( 0.000 0.000 2.523) 2.523 7.080 ( 0.000 0.000 2.523) 2.523 7.116 ( 0.000 0.000 1.050) 1.050 11.234 ( -0.000 -0.000 -7.193) 7.193 11.937 ( 0.000 0.000 5.778) 5.778 15.046 ( 0.000 0.000 0.131) 0.131 15.046 ( 0.000 0.000 0.131) 0.131 15.213 ( -0.000 -0.000 -0.073) 0.073 15.213 ( -0.000 -0.000 -0.073) 0.073 16.486 ( -0.000 -0.000 -3.289) 3.289 18.184 ( 0.000 0.000 2.446) 2.446 20.186 ( 0.000 0.000 0.092) 0.092 ======================= Grid point 180 (62/77) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 49 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.405 ( -0.000 -0.000 -27.234) 27.234 1.405 ( -0.000 -0.000 27.234) 27.234 2.353 ( 0.000 0.000 -6.019) 6.019 2.353 ( 0.000 0.000 6.019) 6.019 2.531 ( -0.000 -0.000 -3.848) 3.848 2.531 ( -0.000 -0.000 3.848) 3.848 2.553 ( -0.000 -0.000 -0.000) 0.000 2.758 ( -0.000 -0.000 0.000) 0.000 3.117 ( -0.000 -0.000 0.000) 0.000 3.204 ( -0.000 -0.000 -13.194) 13.194 3.204 ( -0.000 -0.000 13.194) 13.194 3.329 ( -0.000 -0.000 0.000) 0.000 3.530 ( -0.000 -0.000 0.000) 0.000 4.548 ( -0.000 -0.000 -36.424) 36.424 4.548 ( -0.000 -0.000 36.424) 36.424 5.345 ( -0.000 -0.000 0.000) 0.000 5.878 ( -0.000 -0.000 -16.261) 16.261 5.878 ( 0.000 0.000 16.261) 16.261 7.524 ( -0.000 -0.000 -0.000) 0.000 9.087 ( -0.000 -0.000 -0.328) 0.328 9.087 ( 0.000 0.000 0.328) 0.328 9.634 ( -0.000 -0.000 -2.033) 2.033 9.634 ( 0.000 0.000 2.033) 2.033 9.744 ( -0.000 -0.000 -1.606) 1.606 9.744 ( -0.000 -0.000 1.606) 1.606 10.592 ( -0.000 -0.000 -0.079) 0.079 10.592 ( 0.000 0.000 0.079) 0.079 10.985 ( 0.000 0.000 -0.000) 0.000 11.498 ( 0.000 0.000 0.000) 0.000 13.021 ( -0.000 -0.000 0.000) 0.000 13.755 ( -0.000 -0.000 -0.000) 0.000 15.156 ( 0.000 0.000 0.000) 0.000 16.522 ( -0.000 -0.000 -0.000) 0.000 16.677 ( -0.000 -0.000 0.000) 0.000 23.001 ( 0.000 0.000 0.000) 0.000 23.278 ( -0.000 -0.000 -0.000) 0.000 ======================= Grid point 184 (63/77) ======================= q-point: (-0.75 -0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.309 ( 0.250 -4.910 0.000) 4.916 2.318 ( 1.375 -2.212 0.000) 2.605 2.362 ( 0.440 -9.353 0.000) 9.363 2.367 ( -0.372 -3.451 0.000) 3.471 2.442 ( 2.273 3.487 -0.000) 4.162 2.750 ( -1.089 4.194 -0.000) 4.333 2.885 ( 0.476 -7.651 0.000) 7.666 3.266 ( -1.894 14.844 -0.000) 14.965 3.278 ( 0.305 7.608 -0.000) 7.615 3.766 ( -8.423 -3.514 -0.000) 9.127 4.060 ( 24.778 -2.787 0.000) 24.934 4.337 ( 6.240 -0.055 0.000) 6.240 4.784 ( 2.427 -3.929 0.000) 4.618 4.926 ( 22.768 -6.139 0.000) 23.581 5.637 ( -16.933 0.812 -0.000) 16.952 5.993 ( -0.516 -4.774 0.000) 4.801 6.049 ( 15.790 -2.160 0.000) 15.937 6.138 ( -23.475 -6.714 -0.000) 24.416 6.286 ( -14.215 -2.733 -0.000) 14.476 6.577 ( -5.011 -16.893 0.000) 17.620 7.463 ( -5.401 -2.211 -0.000) 5.836 7.773 ( 16.242 -1.468 0.000) 16.308 8.123 ( 21.821 -14.586 0.000) 26.247 8.169 ( 11.176 -13.916 0.000) 17.848 9.430 ( 13.824 -5.153 0.000) 14.754 9.434 ( 5.336 -13.471 0.000) 14.489 10.701 ( -0.993 -22.071 0.000) 22.093 11.150 ( -2.352 1.091 -0.000) 2.593 12.144 ( -5.099 -7.313 0.000) 8.915 13.767 ( -5.418 11.764 -0.000) 12.951 14.155 ( -4.836 -7.332 0.000) 8.783 14.842 ( 13.914 3.122 0.000) 14.260 15.072 ( 17.346 2.581 0.000) 17.537 15.746 ( -0.779 1.422 -0.000) 1.621 21.547 ( 6.300 -9.768 0.000) 11.624 21.950 ( 5.281 -15.129 0.000) 16.024 ======================= Grid point 187 (64/77) ======================= q-point: (-0.75 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.194 ( 3.012 -9.685 0.000) 10.143 2.280 ( 3.798 -3.097 0.000) 4.901 2.287 ( 1.840 -4.168 0.000) 4.556 2.294 ( 3.112 -4.464 0.000) 5.441 2.601 ( 4.425 3.647 0.000) 5.734 2.777 ( -1.810 1.875 -0.000) 2.606 2.779 ( 2.217 -6.010 0.000) 6.406 3.341 ( -8.849 -3.504 -0.000) 9.518 3.402 ( -0.395 5.134 -0.000) 5.149 3.747 ( -3.225 26.049 -0.000) 26.248 4.228 ( -10.254 -2.998 -0.000) 10.683 4.621 ( 30.910 -3.455 0.000) 31.102 4.700 ( 8.659 -10.568 0.000) 13.662 5.168 ( -30.173 1.093 -0.000) 30.193 5.220 ( 0.001 -3.790 0.000) 3.790 5.429 ( -21.442 -5.164 -0.000) 22.055 5.453 ( -29.797 -4.488 -0.000) 30.133 6.037 ( -6.208 -24.583 0.000) 25.355 6.346 ( 42.740 -2.785 0.000) 42.831 6.837 ( 39.907 -4.310 0.000) 40.139 7.376 ( 5.392 -3.967 0.000) 6.694 7.873 ( 11.512 -27.252 0.000) 29.583 8.136 ( 20.419 -28.651 0.000) 35.182 8.226 ( 22.227 -7.890 0.000) 23.586 9.214 ( 10.460 -22.375 0.000) 24.699 9.595 ( 17.083 -10.393 0.000) 19.996 10.235 ( 6.330 -26.957 0.000) 27.690 11.049 ( -3.794 -3.001 -0.000) 4.837 11.889 ( -7.124 -4.097 -0.000) 8.218 13.863 ( -10.905 14.156 -0.000) 17.870 13.944 ( -4.331 -3.799 -0.000) 5.760 15.241 ( 14.797 4.908 0.000) 15.590 15.532 ( 21.222 1.030 0.000) 21.247 15.742 ( 1.444 -2.497 0.000) 2.884 21.439 ( 12.972 -19.347 0.000) 23.293 21.719 ( 12.874 -24.151 0.000) 27.368 ======================= Grid point 190 (65/77) ======================= q-point: ( 0.25 0.75 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.121 ( 6.699 -6.699 0.000) 9.474 2.269 ( 4.788 -4.788 0.000) 6.771 2.280 ( 3.785 -3.785 0.000) 5.353 2.298 ( 3.809 -3.809 0.000) 5.386 2.700 ( 1.015 -1.015 0.000) 1.436 2.731 ( 4.210 -4.210 0.000) 5.954 2.774 ( -1.869 1.869 -0.000) 2.644 3.186 ( -1.724 1.724 -0.000) 2.438 3.457 ( -2.511 2.511 -0.000) 3.551 4.052 ( -3.188 3.188 -0.000) 4.508 4.232 ( -20.434 20.434 -0.000) 28.899 4.602 ( -16.330 16.330 -0.000) 23.094 4.697 ( 11.796 -11.796 0.000) 16.682 4.861 ( -2.441 2.441 -0.000) 3.453 4.935 ( -12.691 12.691 -0.000) 17.948 5.321 ( 1.077 -1.077 0.000) 1.523 5.382 ( 11.532 -11.532 0.000) 16.309 5.458 ( 6.963 -6.963 0.000) 9.847 7.118 ( 27.815 -27.815 0.000) 39.337 7.189 ( 6.980 -6.980 0.000) 9.872 7.384 ( 24.664 -24.664 0.000) 34.880 7.651 ( 23.974 -23.974 0.000) 33.904 7.831 ( 26.737 -26.737 0.000) 37.813 8.428 ( 16.461 -16.461 0.000) 23.279 9.064 ( 17.781 -17.781 0.000) 25.146 9.666 ( 14.745 -14.745 0.000) 20.852 10.009 ( 19.602 -19.602 0.000) 27.721 10.966 ( -0.662 0.662 -0.000) 0.936 11.766 ( -3.111 3.111 -0.000) 4.399 13.859 ( -0.737 0.737 -0.000) 1.043 13.896 ( -14.125 14.125 -0.000) 19.975 15.475 ( -2.941 2.941 -0.000) 4.160 15.718 ( 9.977 -9.977 0.000) 14.109 15.785 ( 9.902 -9.902 0.000) 14.004 21.360 ( 20.255 -20.255 0.000) 28.645 21.590 ( 22.117 -22.117 0.000) 31.278 ======================= Grid point 199 (66/77) ======================= q-point: ( 0.29 0.71 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.306 ( 2.288 -0.000 0.000) 2.288 2.314 ( 5.620 -0.000 0.000) 5.620 2.351 ( 11.264 -0.000 0.000) 11.264 2.364 ( 0.274 -0.000 0.000) 0.274 2.422 ( 1.154 -0.000 0.000) 1.154 2.774 ( -6.521 0.000 -0.000) 6.521 2.877 ( 9.501 -0.000 0.000) 9.501 3.276 ( -8.253 0.000 -0.000) 8.253 3.307 ( -16.130 0.000 -0.000) 16.130 3.643 ( 1.778 -0.000 0.000) 1.778 3.993 ( 5.734 -0.000 0.000) 5.734 4.168 ( 0.864 -0.000 0.000) 0.864 4.699 ( -1.088 0.000 -0.000) 1.088 4.796 ( 9.284 -0.000 0.000) 9.284 5.750 ( 0.289 -0.000 0.000) 0.289 5.804 ( -1.123 0.000 -0.000) 1.123 6.035 ( 6.656 -0.000 0.000) 6.656 6.395 ( 7.186 -0.000 0.000) 7.186 6.541 ( 7.837 -0.000 0.000) 7.837 6.682 ( 13.803 -0.000 0.000) 13.803 7.538 ( 2.669 -0.000 0.000) 2.669 7.599 ( 0.737 -0.000 0.000) 0.737 7.852 ( 14.741 -0.000 0.000) 14.741 8.040 ( 15.202 -0.000 0.000) 15.202 9.274 ( 5.387 -0.000 0.000) 5.387 9.373 ( 14.765 -0.000 0.000) 14.765 10.711 ( 24.015 -0.000 0.000) 24.015 11.175 ( -1.528 0.000 -0.000) 1.528 12.196 ( 7.372 -0.000 0.000) 7.372 13.823 ( -12.472 0.000 -0.000) 12.472 14.212 ( 7.587 -0.000 0.000) 7.587 14.693 ( -3.124 0.000 -0.000) 3.124 14.885 ( -2.804 0.000 -0.000) 2.804 15.757 ( -1.725 0.000 -0.000) 1.725 21.485 ( 9.461 -0.000 0.000) 9.461 21.898 ( 15.279 -0.000 0.000) 15.279 ======================= Grid point 219 (67/77) ======================= q-point: (-0.71 -0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.138 ( 2.261 -11.229 0.000) 11.454 2.211 ( 2.937 -6.560 0.000) 7.188 2.234 ( 2.997 -6.702 0.000) 7.342 2.284 ( -1.610 -4.148 0.000) 4.450 2.495 ( 5.911 1.231 0.000) 6.038 2.726 ( 2.428 -7.994 0.000) 8.354 2.838 ( -4.359 4.608 -0.000) 6.343 3.413 ( -0.581 6.035 -0.000) 6.063 3.509 ( -6.674 1.215 -0.000) 6.784 3.830 ( -5.387 15.532 -0.000) 16.440 3.978 ( 28.518 -3.178 0.000) 28.694 4.311 ( 6.275 -2.723 0.000) 6.840 4.570 ( 5.049 -14.606 0.000) 15.454 4.894 ( 17.528 0.237 0.000) 17.529 5.657 ( -17.389 0.797 -0.000) 17.408 5.873 ( -0.722 -7.763 0.000) 7.796 5.953 ( -16.114 -11.012 -0.000) 19.518 5.963 ( 1.554 -8.500 0.000) 8.640 6.134 ( -2.071 -25.176 0.000) 25.261 6.190 ( -0.739 -6.525 0.000) 6.567 7.393 ( -4.260 -4.806 0.000) 6.422 7.644 ( 10.095 -17.302 0.000) 20.032 7.712 ( 20.983 -25.985 0.000) 33.399 7.827 ( 16.762 -14.545 0.000) 22.193 9.006 ( 9.146 -29.041 0.000) 30.448 9.264 ( 14.626 -11.566 0.000) 18.646 10.129 ( 3.933 -35.425 0.000) 35.643 11.118 ( -2.749 -3.168 0.000) 4.194 12.012 ( -4.672 -5.267 0.000) 7.040 14.036 ( -4.540 -4.277 -0.000) 6.237 14.047 ( -7.017 16.383 -0.000) 17.822 14.925 ( 13.832 5.061 0.000) 14.729 15.139 ( 16.393 3.929 0.000) 16.857 15.760 ( -1.705 -0.146 -0.000) 1.711 21.252 ( 5.940 -19.700 0.000) 20.576 21.535 ( 5.818 -25.508 0.000) 26.163 ======================= Grid point 222 (68/77) ======================= q-point: (-0.71 -0.29 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.999 ( 5.422 -9.621 0.000) 11.043 2.189 ( 5.146 -5.974 0.000) 7.885 2.195 ( 6.278 -5.491 0.000) 8.340 2.200 ( 2.102 -4.394 0.000) 4.871 2.607 ( 6.726 -4.554 0.000) 8.123 2.660 ( 3.610 -4.086 0.000) 5.453 2.831 ( -3.832 3.553 -0.000) 5.226 3.266 ( -5.866 -3.271 -0.000) 6.716 3.499 ( -1.680 4.681 -0.000) 4.974 4.154 ( -6.728 -4.133 -0.000) 7.896 4.330 ( 8.102 25.220 -0.000) 26.489 4.459 ( 11.379 -13.139 0.000) 17.381 4.559 ( 25.030 2.008 0.000) 25.110 5.165 ( 1.122 -1.474 0.000) 1.853 5.188 ( -33.166 -0.610 -0.000) 33.171 5.255 ( -5.582 -21.148 0.000) 21.873 5.314 ( -8.897 -6.524 -0.000) 11.032 5.577 ( -10.754 -12.500 0.000) 16.490 6.285 ( 40.669 -3.683 0.000) 40.835 6.733 ( 38.134 -6.411 0.000) 38.669 7.178 ( 5.892 -39.890 0.000) 40.323 7.272 ( 4.491 -6.624 0.000) 8.003 7.476 ( 16.614 -36.110 0.000) 39.748 8.031 ( 22.206 -12.904 0.000) 25.683 8.689 ( 19.585 -29.260 0.000) 35.210 9.332 ( 18.384 -15.925 0.000) 24.323 9.622 ( 18.402 -33.626 0.000) 38.332 11.005 ( -2.835 -0.970 -0.000) 2.997 11.854 ( -5.045 0.338 -0.000) 5.056 13.905 ( -3.853 0.182 -0.000) 3.857 14.177 ( -13.520 16.906 -0.000) 21.647 15.348 ( 15.197 5.394 0.000) 16.126 15.530 ( 15.298 -1.606 0.000) 15.382 15.656 ( -3.866 -5.813 0.000) 6.981 20.997 ( 15.402 -24.352 0.000) 28.814 21.209 ( 15.440 -25.668 0.000) 29.954 ======================= Grid point 231 (69/77) ======================= q-point: ( 0.33 0.67 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 134 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.116 ( 12.134 -0.000 0.000) 12.134 2.176 ( 8.158 -0.000 0.000) 8.158 2.194 ( 9.060 -0.000 0.000) 9.060 2.329 ( 3.478 -0.000 0.000) 3.478 2.404 ( 0.328 -0.000 0.000) 0.328 2.701 ( 7.981 -0.000 0.000) 7.981 2.903 ( -6.165 0.000 -0.000) 6.165 3.421 ( -6.467 0.000 -0.000) 6.467 3.588 ( 4.058 -0.000 0.000) 4.058 3.652 ( -8.193 0.000 -0.000) 8.193 3.907 ( -7.152 0.000 -0.000) 7.152 4.133 ( 2.838 -0.000 0.000) 2.838 4.493 ( 14.860 -0.000 0.000) 14.860 4.793 ( -2.406 0.000 -0.000) 2.406 5.726 ( 1.940 -0.000 0.000) 1.940 5.831 ( -0.931 0.000 -0.000) 0.931 5.874 ( 9.190 -0.000 0.000) 9.190 6.163 ( 28.293 -0.000 0.000) 28.293 6.179 ( 14.687 -0.000 0.000) 14.687 6.450 ( 10.557 -0.000 0.000) 10.557 7.418 ( 20.596 -0.000 0.000) 20.596 7.479 ( 10.478 -0.000 0.000) 10.478 7.552 ( 4.475 -0.000 0.000) 4.475 7.619 ( 26.219 -0.000 0.000) 26.219 8.905 ( 31.842 -0.000 0.000) 31.842 9.099 ( 12.406 -0.000 0.000) 12.406 10.089 ( 38.546 -0.000 0.000) 38.546 11.147 ( 3.206 -0.000 0.000) 3.206 12.060 ( 5.657 -0.000 0.000) 5.657 14.091 ( 4.091 -0.000 0.000) 4.091 14.121 ( -17.616 0.000 -0.000) 17.616 14.775 ( -4.892 0.000 -0.000) 4.892 14.960 ( -4.461 0.000 -0.000) 4.461 15.780 ( -0.526 0.000 -0.000) 0.526 21.195 ( 19.744 -0.000 0.000) 19.744 21.479 ( 25.858 -0.000 0.000) 25.858 ======================= Grid point 255 (70/77) ======================= q-point: (-0.67 -0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.912 ( 3.088 -11.076 0.000) 11.499 2.062 ( 7.514 -10.328 0.000) 12.772 2.065 ( 6.143 -8.109 0.000) 10.173 2.196 ( -1.403 -5.064 0.000) 5.255 2.474 ( 5.990 -3.621 0.000) 6.999 2.588 ( 2.992 -5.318 0.000) 6.102 2.924 ( -5.289 3.534 -0.000) 6.361 3.396 ( -6.261 -8.994 0.000) 10.959 3.526 ( -1.185 5.570 -0.000) 5.694 3.802 ( 28.164 -8.469 0.000) 29.410 4.216 ( 5.902 -8.417 0.000) 10.280 4.271 ( 6.639 -12.762 0.000) 14.386 4.411 ( 0.832 32.559 -0.000) 32.570 4.893 ( 12.898 -0.757 0.000) 12.920 5.363 ( -4.260 -39.235 0.000) 39.466 5.616 ( -13.788 -16.842 0.000) 21.766 5.715 ( -17.472 0.851 -0.000) 17.492 5.789 ( 9.160 -5.995 0.000) 10.948 5.888 ( -11.728 -7.067 -0.000) 13.693 6.052 ( 19.101 -6.636 0.000) 20.221 7.081 ( 3.731 -33.892 0.000) 34.096 7.116 ( 18.642 -31.250 0.000) 36.388 7.285 ( -3.917 -7.523 0.000) 8.481 7.610 ( 18.153 -11.761 0.000) 21.630 8.319 ( 15.949 -38.570 0.000) 41.738 8.964 ( 17.054 -19.149 0.000) 25.642 9.318 ( 11.125 -44.618 0.000) 45.984 11.060 ( -2.313 -2.003 -0.000) 3.060 11.945 ( -3.601 -1.523 -0.000) 3.910 14.005 ( -5.554 1.710 -0.000) 5.811 14.411 ( -9.473 19.499 -0.000) 21.678 15.037 ( 13.896 5.967 0.000) 15.123 15.218 ( 14.384 3.658 0.000) 14.842 15.744 ( -3.933 -0.927 -0.000) 4.040 20.767 ( 7.555 -29.004 0.000) 29.972 20.988 ( 6.833 -27.817 0.000) 28.644 ======================= Grid point 258 (71/77) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.825 ( 7.520 -7.520 0.000) 10.635 2.049 ( 8.224 -8.224 0.000) 11.630 2.061 ( 7.903 -7.903 0.000) 11.176 2.124 ( 3.625 -3.625 0.000) 5.127 2.466 ( 7.319 -7.319 0.000) 10.351 2.596 ( 3.670 -3.670 0.000) 5.190 2.906 ( -3.370 3.370 -0.000) 4.766 3.218 ( 1.614 -1.614 0.000) 2.282 3.583 ( -3.347 3.347 -0.000) 4.733 4.090 ( 1.581 -1.581 0.000) 2.236 4.206 ( 11.234 -11.234 0.000) 15.888 4.273 ( 23.381 -23.381 0.000) 33.066 4.605 ( 19.038 -19.038 0.000) 26.923 5.020 ( -11.942 11.942 -0.000) 16.888 5.119 ( 10.342 -10.342 0.000) 14.626 5.197 ( -0.881 0.881 -0.000) 1.246 5.315 ( -18.771 18.771 -0.000) 26.547 5.547 ( -4.994 4.994 -0.000) 7.063 6.101 ( 20.819 -20.819 0.000) 29.442 6.506 ( 17.240 -17.240 0.000) 24.381 6.512 ( 21.621 -21.621 0.000) 30.576 6.798 ( 23.982 -23.982 0.000) 33.915 7.149 ( 5.837 -5.837 0.000) 8.255 7.702 ( 19.585 -19.585 0.000) 27.697 8.091 ( 30.025 -30.025 0.000) 42.461 8.942 ( 33.356 -33.356 0.000) 47.173 8.971 ( 20.074 -20.074 0.000) 28.389 11.012 ( -1.491 1.491 -0.000) 2.108 11.888 ( -2.712 2.712 -0.000) 3.836 13.963 ( -5.919 5.919 -0.000) 8.371 14.508 ( -15.508 15.508 -0.000) 21.932 15.358 ( 7.691 -7.691 0.000) 10.877 15.452 ( 6.558 -6.558 0.000) 9.275 15.615 ( -5.385 5.385 -0.000) 7.615 20.507 ( 23.766 -23.766 0.000) 33.611 20.757 ( 18.510 -18.510 0.000) 26.177 ======================= Grid point 264 (72/77) ======================= q-point: ( 0.38 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.881 ( 11.039 -0.000 0.000) 11.039 1.959 ( 14.283 -0.000 0.000) 14.283 1.993 ( 10.180 -0.000 0.000) 10.180 2.224 ( 7.149 -0.000 0.000) 7.149 2.402 ( 0.018 -0.000 0.000) 0.018 2.558 ( 6.652 -0.000 0.000) 6.652 2.995 ( -2.004 0.000 -0.000) 2.004 3.475 ( 7.305 -0.000 0.000) 7.305 3.492 ( 14.211 -0.000 0.000) 14.211 3.545 ( -6.356 0.000 -0.000) 6.356 4.051 ( 5.466 -0.000 0.000) 5.466 4.200 ( 13.268 -0.000 0.000) 13.268 4.405 ( -32.376 0.000 -0.000) 32.376 4.823 ( -0.130 0.000 -0.000) 0.130 5.423 ( 41.384 -0.000 0.000) 41.384 5.682 ( 2.315 -0.000 0.000) 2.315 5.682 ( 9.780 -0.000 0.000) 9.780 5.813 ( 21.530 -0.000 0.000) 21.530 5.894 ( -1.416 0.000 -0.000) 1.416 6.223 ( 11.833 -0.000 0.000) 11.833 6.857 ( 30.330 -0.000 0.000) 30.330 7.044 ( 30.230 -0.000 0.000) 30.230 7.351 ( 6.141 -0.000 0.000) 6.141 7.404 ( 10.692 -0.000 0.000) 10.692 8.143 ( 43.486 -0.000 0.000) 43.486 8.764 ( 22.683 -0.000 0.000) 22.683 9.204 ( 48.313 -0.000 0.000) 48.313 11.085 ( 2.304 -0.000 0.000) 2.304 11.982 ( 2.145 -0.000 0.000) 2.145 14.075 ( -3.314 0.000 -0.000) 3.314 14.520 ( -21.836 0.000 -0.000) 21.836 14.876 ( -5.010 0.000 -0.000) 5.010 15.052 ( -4.621 0.000 -0.000) 4.621 15.787 ( -0.865 0.000 -0.000) 0.865 20.693 ( 31.026 -0.000 0.000) 31.026 20.923 ( 28.325 -0.000 0.000) 28.325 ======================= Grid point 292 (73/77) ======================= q-point: (-0.62 -0.38 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.713 ( 3.420 -8.660 0.000) 9.311 1.832 ( 13.939 -12.429 0.000) 18.676 1.891 ( 8.638 -9.311 0.000) 12.701 2.048 ( 3.316 -11.560 0.000) 12.026 2.376 ( 0.872 -4.483 0.000) 4.567 2.511 ( 4.608 -3.023 0.000) 5.511 2.937 ( 0.472 -3.803 0.000) 3.832 3.198 ( 0.510 -10.223 0.000) 10.236 3.624 ( 29.879 -8.956 0.000) 31.193 3.631 ( -2.375 4.429 -0.000) 5.026 4.003 ( 6.599 -6.986 0.000) 9.610 4.109 ( 1.915 -6.746 0.000) 7.013 4.478 ( -0.488 -45.192 0.000) 45.194 4.827 ( 12.407 -7.665 0.000) 14.584 5.077 ( 0.467 30.260 -0.000) 30.264 5.292 ( -6.735 -12.821 0.000) 14.482 5.676 ( 15.218 -5.954 0.000) 16.341 5.709 ( -11.230 -5.906 -0.000) 12.689 5.829 ( -22.327 6.782 -0.000) 23.334 5.942 ( 26.651 -4.458 0.000) 27.021 6.425 ( -2.293 -28.615 0.000) 28.707 6.491 ( 13.662 -29.538 0.000) 32.544 7.114 ( -4.073 -10.752 0.000) 11.498 7.313 ( 17.196 -17.928 0.000) 24.841 7.530 ( 24.850 -39.436 0.000) 46.613 8.321 ( 27.962 -45.446 0.000) 53.359 8.595 ( 15.798 -25.713 0.000) 30.179 11.050 ( -1.841 0.919 -0.000) 2.057 11.944 ( -2.416 1.160 -0.000) 2.680 14.132 ( -10.048 11.721 -0.000) 15.438 14.766 ( -10.207 14.307 -0.000) 17.575 15.142 ( 11.418 3.259 0.000) 11.874 15.274 ( 10.437 1.669 0.000) 10.569 15.781 ( -8.569 7.103 -0.000) 11.130 20.102 ( 15.557 -37.494 0.000) 40.593 20.497 ( 7.732 -19.935 0.000) 21.382 ======================= Grid point 298 (74/77) ======================= q-point: ( 0.42 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 134 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.635 ( 17.895 -0.000 0.000) 17.895 1.689 ( 8.099 -0.000 0.000) 8.099 1.778 ( 11.135 -0.000 0.000) 11.135 2.015 ( 15.635 -0.000 0.000) 15.635 2.400 ( 0.227 -0.000 0.000) 0.227 2.437 ( 4.833 -0.000 0.000) 4.833 2.920 ( 10.875 -0.000 0.000) 10.875 3.194 ( 14.728 -0.000 0.000) 14.728 3.307 ( 9.009 -0.000 0.000) 9.009 3.679 ( -6.682 0.000 -0.000) 6.682 3.920 ( 7.291 -0.000 0.000) 7.291 4.042 ( 0.639 -0.000 0.000) 0.639 4.507 ( 47.830 -0.000 0.000) 47.830 4.744 ( 10.148 -0.000 0.000) 10.148 5.069 ( -31.150 0.000 -0.000) 31.150 5.406 ( 15.329 -0.000 0.000) 15.329 5.495 ( 8.875 -0.000 0.000) 8.875 5.637 ( 2.300 -0.000 0.000) 2.300 5.887 ( 6.388 -0.000 0.000) 6.388 6.067 ( -2.066 0.000 -0.000) 2.066 6.283 ( 25.821 -0.000 0.000) 25.821 6.477 ( 25.177 -0.000 0.000) 25.177 7.120 ( 17.767 -0.000 0.000) 17.767 7.234 ( 5.403 -0.000 0.000) 5.403 7.238 ( 45.656 -0.000 0.000) 45.656 7.965 ( 56.831 -0.000 0.000) 56.831 8.425 ( 29.637 -0.000 0.000) 29.637 11.071 ( -0.904 0.000 -0.000) 0.904 11.970 ( -0.661 0.000 -0.000) 0.661 14.266 ( -16.959 0.000 -0.000) 16.959 14.919 ( -15.095 0.000 -0.000) 15.095 14.967 ( -3.895 0.000 -0.000) 3.895 15.136 ( -3.625 0.000 -0.000) 3.625 15.878 ( -10.798 0.000 -0.000) 10.798 19.939 ( 45.307 -0.000 0.000) 45.307 20.426 ( 19.719 -0.000 0.000) 19.719 ======================= Grid point 330 (75/77) ======================= q-point: ( 0.42 0.58 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.570 ( 15.923 -15.923 0.000) 22.518 1.579 ( 4.434 -4.434 0.000) 6.271 1.703 ( 9.166 -9.166 0.000) 12.963 1.705 ( 18.568 -18.568 0.000) 26.259 2.342 ( -0.965 0.965 -0.000) 1.365 2.453 ( 2.957 -2.957 0.000) 4.183 2.755 ( 12.255 -12.255 0.000) 17.332 3.018 ( 7.037 -7.037 0.000) 9.952 3.409 ( 16.651 -16.651 0.000) 23.548 3.696 ( -2.955 2.955 -0.000) 4.179 3.731 ( 21.243 -21.243 0.000) 30.043 3.901 ( 6.991 -6.991 0.000) 9.887 4.091 ( -6.389 6.389 -0.000) 9.035 4.591 ( 11.895 -11.895 0.000) 16.822 5.188 ( -1.399 1.399 -0.000) 1.978 5.507 ( -10.068 10.068 -0.000) 14.239 5.516 ( 10.270 -10.270 0.000) 14.523 5.606 ( 0.626 -0.626 0.000) 0.886 5.798 ( 13.085 -13.085 0.000) 18.506 5.973 ( 7.541 -7.541 0.000) 10.664 6.072 ( 5.744 -5.744 0.000) 8.124 6.217 ( -16.549 16.549 -0.000) 23.404 6.799 ( 32.401 -32.401 0.000) 45.822 6.822 ( 15.911 -15.911 0.000) 22.502 6.942 ( 17.115 -17.115 0.000) 24.204 7.539 ( 28.934 -28.934 0.000) 40.918 8.090 ( 23.746 -23.746 0.000) 33.581 11.085 ( -2.067 2.067 -0.000) 2.923 11.976 ( -1.674 1.674 -0.000) 2.368 14.469 ( -20.712 20.712 -0.000) 29.292 14.956 ( -5.729 5.729 -0.000) 8.101 15.125 ( 3.916 -3.916 0.000) 5.538 15.267 ( 2.872 -2.872 0.000) 4.062 16.040 ( -15.275 15.275 -0.000) 21.601 19.335 ( 35.955 -35.955 0.000) 50.848 20.237 ( 6.220 -6.220 0.000) 8.797 ======================= Grid point 333 (76/77) ======================= q-point: ( 0.46 0.54 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.280 ( 16.194 -0.000 0.000) 16.194 1.541 ( 30.935 -0.000 0.000) 30.935 1.554 ( 5.862 -0.000 0.000) 5.862 1.572 ( 8.597 -0.000 0.000) 8.597 2.387 ( 0.430 -0.000 0.000) 0.430 2.394 ( 0.301 -0.000 0.000) 0.301 2.603 ( 17.261 -0.000 0.000) 17.261 2.948 ( 8.833 -0.000 0.000) 8.833 3.146 ( 6.400 -0.000 0.000) 6.400 3.593 ( 41.189 -0.000 0.000) 41.189 3.758 ( 0.191 -0.000 0.000) 0.191 3.784 ( 5.646 -0.000 0.000) 5.646 4.184 ( -12.948 0.000 -0.000) 12.948 4.477 ( 10.938 -0.000 0.000) 10.938 5.272 ( 0.770 -0.000 0.000) 0.770 5.339 ( 6.335 -0.000 0.000) 6.335 5.536 ( -12.196 0.000 -0.000) 12.196 5.581 ( 3.524 -0.000 0.000) 3.524 5.709 ( 6.529 -0.000 0.000) 6.529 5.891 ( 12.383 -0.000 0.000) 12.383 6.092 ( 12.891 -0.000 0.000) 12.891 6.312 ( -13.721 0.000 -0.000) 13.721 6.389 ( 36.794 -0.000 0.000) 36.794 6.747 ( 17.827 -0.000 0.000) 17.827 6.871 ( 39.126 -0.000 0.000) 39.126 7.146 ( 3.159 -0.000 0.000) 3.159 7.811 ( 33.163 -0.000 0.000) 33.163 11.110 ( -2.403 0.000 -0.000) 2.403 11.995 ( -1.451 0.000 -0.000) 1.451 14.765 ( -31.554 0.000 -0.000) 31.554 15.027 ( -2.090 0.000 -0.000) 2.090 15.057 ( -0.663 0.000 -0.000) 0.663 15.192 ( -1.957 0.000 -0.000) 1.957 16.219 ( -19.081 0.000 -0.000) 19.081 18.916 ( 53.926 -0.000 0.000) 53.926 20.193 ( 3.732 -0.000 0.000) 3.732 ======================= Grid point 369 (77/77) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( -0.000 -0.000 -0.000) 0.000 1.094 ( -0.000 -0.000 -0.000) 0.000 1.479 ( 0.000 0.000 0.000) 0.000 1.479 ( 0.000 0.000 0.000) 0.000 2.391 ( 0.000 0.000 0.000) 0.000 2.391 ( 0.000 0.000 0.000) 0.000 2.404 ( -0.000 -0.000 -0.000) 0.000 2.881 ( 0.000 0.000 0.000) 0.000 3.079 ( 0.000 0.000 0.000) 0.000 3.079 ( 0.000 0.000 0.000) 0.000 3.723 ( 0.000 0.000 0.000) 0.000 3.723 ( 0.000 0.000 0.000) 0.000 4.371 ( 0.000 0.000 0.000) 0.000 4.396 ( 0.000 0.000 0.000) 0.000 5.270 ( -0.000 -0.000 -0.000) 0.000 5.270 ( -0.000 -0.000 -0.000) 0.000 5.530 ( 0.000 0.000 0.000) 0.000 5.530 ( 0.000 0.000 0.000) 0.000 5.781 ( 0.000 0.000 0.000) 0.000 5.781 ( 0.000 0.000 0.000) 0.000 5.966 ( 0.000 0.000 0.000) 0.000 5.966 ( 0.000 0.000 0.000) 0.000 6.085 ( 0.000 0.000 0.000) 0.000 6.539 ( 0.000 0.000 0.000) 0.000 7.114 ( 0.000 0.000 0.000) 0.000 7.114 ( 0.000 0.000 0.000) 0.000 7.131 ( 0.000 0.000 0.000) 0.000 11.139 ( 0.000 0.000 0.000) 0.000 12.012 ( 0.000 0.000 0.000) 0.000 15.048 ( 0.000 0.000 0.000) 0.000 15.048 ( 0.000 0.000 0.000) 0.000 15.212 ( 0.000 0.000 0.000) 0.000 15.212 ( 0.000 0.000 0.000) 0.000 16.439 ( 0.000 0.000 0.000) 0.000 18.219 ( 0.000 0.000 0.000) 0.000 20.187 ( 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 3/20736 10.0 1018.393 1018.393 1374.152 0.000 0.000 -0.000 3/20736 20.0 144.743 144.743 95.031 0.000 0.000 -0.000 3/20736 30.0 53.194 53.194 29.113 0.000 0.000 -0.000 3/20736 40.0 28.695 28.695 14.661 0.000 0.000 -0.000 3/20736 50.0 19.203 19.203 9.304 0.000 0.000 -0.000 3/20736 60.0 14.629 14.629 6.704 0.000 0.000 -0.000 3/20736 70.0 12.095 12.095 5.219 0.000 0.000 -0.000 3/20736 80.0 10.530 10.530 4.273 0.000 0.000 -0.000 3/20736 90.0 9.464 9.464 3.624 0.000 0.000 -0.000 3/20736 100.0 8.674 8.674 3.152 0.000 0.000 -0.000 3/20736 110.0 8.048 8.048 2.795 0.000 0.000 -0.000 3/20736 120.0 7.527 7.527 2.514 0.000 0.000 -0.000 3/20736 130.0 7.078 7.078 2.288 0.000 0.000 -0.000 3/20736 140.0 6.683 6.683 2.103 0.000 0.000 -0.000 3/20736 150.0 6.330 6.330 1.947 0.000 0.000 -0.000 3/20736 160.0 6.012 6.012 1.814 0.000 0.000 -0.000 3/20736 170.0 5.724 5.724 1.699 0.000 0.000 -0.000 3/20736 180.0 5.460 5.460 1.599 0.000 0.000 -0.000 3/20736 190.0 5.219 5.219 1.511 0.000 0.000 -0.000 3/20736 200.0 4.997 4.997 1.432 0.000 0.000 -0.000 3/20736 210.0 4.792 4.792 1.362 0.000 0.000 -0.000 3/20736 220.0 4.603 4.603 1.298 0.000 0.000 -0.000 3/20736 230.0 4.428 4.428 1.241 0.000 0.000 -0.000 3/20736 240.0 4.265 4.265 1.188 0.000 0.000 -0.000 3/20736 250.0 4.113 4.113 1.140 0.000 0.000 -0.000 3/20736 260.0 3.971 3.971 1.096 0.000 0.000 -0.000 3/20736 270.0 3.838 3.838 1.055 0.000 0.000 -0.000 3/20736 280.0 3.714 3.714 1.017 0.000 0.000 -0.000 3/20736 290.0 3.597 3.597 0.982 0.000 0.000 -0.000 3/20736 300.0 3.487 3.487 0.949 0.000 0.000 -0.000 3/20736 310.0 3.384 3.384 0.919 0.000 0.000 -0.000 3/20736 320.0 3.286 3.286 0.890 0.000 0.000 -0.000 3/20736 330.0 3.194 3.194 0.863 0.000 0.000 -0.000 3/20736 340.0 3.107 3.107 0.838 0.000 0.000 -0.000 3/20736 350.0 3.024 3.024 0.814 0.000 0.000 -0.000 3/20736 360.0 2.945 2.945 0.791 0.000 0.000 -0.000 3/20736 370.0 2.870 2.870 0.770 0.000 0.000 -0.000 3/20736 380.0 2.799 2.799 0.750 0.000 0.000 -0.000 3/20736 390.0 2.732 2.732 0.731 0.000 0.000 -0.000 3/20736 400.0 2.667 2.667 0.713 0.000 0.000 -0.000 3/20736 410.0 2.606 2.606 0.695 0.000 0.000 -0.000 3/20736 420.0 2.547 2.547 0.679 0.000 0.000 -0.000 3/20736 430.0 2.490 2.490 0.663 0.000 0.000 -0.000 3/20736 440.0 2.436 2.436 0.648 0.000 0.000 -0.000 3/20736 450.0 2.385 2.385 0.634 0.000 0.000 -0.000 3/20736 460.0 2.335 2.335 0.620 0.000 0.000 -0.000 3/20736 470.0 2.288 2.288 0.607 0.000 0.000 -0.000 3/20736 480.0 2.242 2.242 0.594 0.000 0.000 -0.000 3/20736 490.0 2.198 2.198 0.582 0.000 0.000 -0.000 3/20736 500.0 2.156 2.156 0.571 0.000 0.000 -0.000 3/20736 510.0 2.115 2.115 0.559 0.000 0.000 -0.000 3/20736 520.0 2.076 2.076 0.549 0.000 0.000 -0.000 3/20736 530.0 2.038 2.038 0.538 0.000 0.000 -0.000 3/20736 540.0 2.001 2.001 0.529 0.000 0.000 -0.000 3/20736 550.0 1.966 1.966 0.519 0.000 0.000 -0.000 3/20736 560.0 1.932 1.932 0.510 0.000 0.000 -0.000 3/20736 570.0 1.899 1.899 0.501 0.000 0.000 -0.000 3/20736 580.0 1.868 1.868 0.492 0.000 0.000 -0.000 3/20736 590.0 1.837 1.837 0.484 0.000 0.000 -0.000 3/20736 600.0 1.807 1.807 0.476 0.000 0.000 -0.000 3/20736 610.0 1.778 1.778 0.468 0.000 0.000 -0.000 3/20736 620.0 1.750 1.750 0.461 0.000 0.000 -0.000 3/20736 630.0 1.723 1.723 0.453 0.000 0.000 -0.000 3/20736 640.0 1.697 1.697 0.446 0.000 0.000 -0.000 3/20736 650.0 1.672 1.672 0.439 0.000 0.000 -0.000 3/20736 660.0 1.647 1.647 0.433 0.000 0.000 -0.000 3/20736 670.0 1.623 1.623 0.426 0.000 0.000 -0.000 3/20736 680.0 1.600 1.600 0.420 0.000 0.000 -0.000 3/20736 690.0 1.577 1.577 0.414 0.000 0.000 -0.000 3/20736 700.0 1.555 1.555 0.408 0.000 0.000 -0.000 3/20736 710.0 1.534 1.534 0.402 0.000 0.000 -0.000 3/20736 720.0 1.513 1.513 0.397 0.000 0.000 -0.000 3/20736 730.0 1.492 1.492 0.391 0.000 0.000 -0.000 3/20736 740.0 1.473 1.473 0.386 0.000 0.000 -0.000 3/20736 750.0 1.453 1.453 0.381 0.000 0.000 -0.000 3/20736 760.0 1.435 1.435 0.376 0.000 0.000 -0.000 3/20736 770.0 1.416 1.416 0.371 0.000 0.000 -0.000 3/20736 780.0 1.398 1.398 0.366 0.000 0.000 -0.000 3/20736 790.0 1.381 1.381 0.362 0.000 0.000 -0.000 3/20736 800.0 1.364 1.364 0.357 0.000 0.000 -0.000 3/20736 810.0 1.348 1.348 0.353 0.000 0.000 -0.000 3/20736 820.0 1.331 1.331 0.349 0.000 0.000 -0.000 3/20736 830.0 1.316 1.316 0.344 0.000 0.000 -0.000 3/20736 840.0 1.300 1.300 0.340 0.000 0.000 -0.000 3/20736 850.0 1.285 1.285 0.336 0.000 0.000 -0.000 3/20736 860.0 1.270 1.270 0.332 0.000 0.000 -0.000 3/20736 870.0 1.256 1.256 0.329 0.000 0.000 -0.000 3/20736 880.0 1.242 1.242 0.325 0.000 0.000 -0.000 3/20736 890.0 1.228 1.228 0.321 0.000 0.000 -0.000 3/20736 900.0 1.215 1.215 0.318 0.000 0.000 -0.000 3/20736 910.0 1.202 1.202 0.314 0.000 0.000 -0.000 3/20736 920.0 1.189 1.189 0.311 0.000 0.000 -0.000 3/20736 930.0 1.176 1.176 0.307 0.000 0.000 -0.000 3/20736 940.0 1.164 1.164 0.304 0.000 0.000 -0.000 3/20736 950.0 1.152 1.152 0.301 0.000 0.000 -0.000 3/20736 960.0 1.140 1.140 0.298 0.000 0.000 -0.000 3/20736 970.0 1.128 1.128 0.295 0.000 0.000 -0.000 3/20736 980.0 1.117 1.117 0.292 0.000 0.000 -0.000 3/20736 990.0 1.106 1.106 0.289 0.000 0.000 -0.000 3/20736 1000.0 1.095 1.095 0.286 0.000 0.000 -0.000 3/20736 Thermal conductivity related properties were written into "kappa-m21224.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:49:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|