----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:29:33]------------------------- 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 -1.946671970000000 1.946671970000000 10.129726760000000 b 1.946671970000000 -1.946671970000000 10.129726760000000 c 1.946671970000000 1.946671970000000 -10.129726760000000 Atomic positions (fractional): *1 O 0.40379624481264 0.90379624481264 0.50000000000000 15.999 *2 O 0.80587843316814 0.80587843316814 0.00000000000000 15.999 *3 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 4 O 0.09620375518736 0.59620375518736 0.50000000000000 15.999 5 O 0.59620375518736 0.09620375518736 0.50000000000000 15.999 6 O 0.90379624481264 0.40379624481264 0.50000000000000 15.999 7 O 0.19412156683186 0.19412156683186 0.00000000000000 15.999 *8 Ti 0.09776632399632 0.09776632399632 0.00000000000000 47.867 9 Ti 0.90223367600368 0.90223367600368 0.00000000000000 47.867 *10 Sr 0.31578389100433 0.31578389100433 0.00000000000000 87.620 *11 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 12 Sr 0.68421610899567 0.68421610899567 0.00000000000000 87.620 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.893343940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.893343940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 20.259453520000001 Atomic positions (fractional): *1 O 0.50000000000000 0.00000000000000 0.40379624481264 15.999 > 1 *2 O 0.50000000000000 0.50000000000000 0.30587843316814 15.999 > 2 *3 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 3 4 O 0.50000000000000 0.00000000000000 0.09620375518736 15.999 > 4 5 O 0.00000000000000 0.50000000000000 0.09620375518736 15.999 > 5 6 O 0.00000000000000 0.50000000000000 0.40379624481264 15.999 > 6 7 O 0.00000000000000 0.00000000000000 0.19412156683186 15.999 > 7 8 O 0.00000000000000 0.50000000000000 0.90379624481264 15.999 > 1 9 O 0.00000000000000 0.00000000000000 0.80587843316814 15.999 > 2 10 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 3 11 O 0.00000000000000 0.50000000000000 0.59620375518736 15.999 > 4 12 O 0.50000000000000 0.00000000000000 0.59620375518736 15.999 > 5 13 O 0.50000000000000 0.00000000000000 0.90379624481264 15.999 > 6 14 O 0.50000000000000 0.50000000000000 0.69412156683186 15.999 > 7 *15 Ti 0.00000000000000 0.00000000000000 0.09776632399632 47.867 > 8 16 Ti 0.50000000000000 0.50000000000000 0.40223367600368 47.867 > 9 17 Ti 0.50000000000000 0.50000000000000 0.59776632399632 47.867 > 8 18 Ti 0.00000000000000 0.00000000000000 0.90223367600368 47.867 > 9 *19 Sr 0.00000000000000 0.00000000000000 0.31578389100433 87.620 > 10 *20 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 11 21 Sr 0.50000000000000 0.50000000000000 0.18421610899567 87.620 > 12 22 Sr 0.50000000000000 0.50000000000000 0.81578389100433 87.620 > 10 23 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 11 24 Sr 0.00000000000000 0.00000000000000 0.68421610899567 87.620 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 7.786687880000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.786687880000000 0.000000000000000 c 0.000000000000000 0.000000000000000 20.259453520000001 Atomic positions (fractional): *1 O 0.25000000000000 0.00000000000000 0.40379624481264 15.999 > 1 2 O 0.75000000000000 0.00000000000000 0.40379624481264 15.999 > 1 3 O 0.25000000000000 0.50000000000000 0.40379624481264 15.999 > 1 4 O 0.75000000000000 0.50000000000000 0.40379624481264 15.999 > 1 *5 O 0.25000000000000 0.25000000000000 0.30587843316814 15.999 > 2 6 O 0.75000000000000 0.25000000000000 0.30587843316814 15.999 > 2 7 O 0.25000000000000 0.75000000000000 0.30587843316814 15.999 > 2 8 O 0.75000000000000 0.75000000000000 0.30587843316814 15.999 > 2 *9 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 3 10 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 3 11 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 3 12 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 3 13 O 0.25000000000000 0.00000000000000 0.09620375518736 15.999 > 4 14 O 0.75000000000000 0.00000000000000 0.09620375518736 15.999 > 4 15 O 0.25000000000000 0.50000000000000 0.09620375518736 15.999 > 4 16 O 0.75000000000000 0.50000000000000 0.09620375518736 15.999 > 4 17 O 0.00000000000000 0.25000000000000 0.09620375518736 15.999 > 5 18 O 0.50000000000000 0.25000000000000 0.09620375518736 15.999 > 5 19 O 0.00000000000000 0.75000000000000 0.09620375518736 15.999 > 5 20 O 0.50000000000000 0.75000000000000 0.09620375518736 15.999 > 5 21 O 0.00000000000000 0.25000000000000 0.40379624481264 15.999 > 6 22 O 0.50000000000000 0.25000000000000 0.40379624481264 15.999 > 6 23 O 0.00000000000000 0.75000000000000 0.40379624481264 15.999 > 6 24 O 0.50000000000000 0.75000000000000 0.40379624481264 15.999 > 6 25 O 0.00000000000000 0.00000000000000 0.19412156683186 15.999 > 7 26 O 0.50000000000000 0.00000000000000 0.19412156683186 15.999 > 7 27 O 0.00000000000000 0.50000000000000 0.19412156683186 15.999 > 7 28 O 0.50000000000000 0.50000000000000 0.19412156683186 15.999 > 7 29 O 0.00000000000000 0.25000000000000 0.90379624481264 15.999 > 1 30 O 0.50000000000000 0.25000000000000 0.90379624481264 15.999 > 1 31 O 0.00000000000000 0.75000000000000 0.90379624481264 15.999 > 1 32 O 0.50000000000000 0.75000000000000 0.90379624481264 15.999 > 1 33 O 0.00000000000000 0.00000000000000 0.80587843316814 15.999 > 2 34 O 0.50000000000000 0.00000000000000 0.80587843316814 15.999 > 2 35 O 0.00000000000000 0.50000000000000 0.80587843316814 15.999 > 2 36 O 0.50000000000000 0.50000000000000 0.80587843316814 15.999 > 2 37 O 0.25000000000000 0.25000000000000 0.50000000000000 15.999 > 3 38 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 > 3 39 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 > 3 40 O 0.75000000000000 0.75000000000000 0.50000000000000 15.999 > 3 41 O 0.00000000000000 0.25000000000000 0.59620375518736 15.999 > 4 42 O 0.50000000000000 0.25000000000000 0.59620375518736 15.999 > 4 43 O 0.00000000000000 0.75000000000000 0.59620375518736 15.999 > 4 44 O 0.50000000000000 0.75000000000000 0.59620375518736 15.999 > 4 45 O 0.25000000000000 0.00000000000000 0.59620375518736 15.999 > 5 46 O 0.75000000000000 0.00000000000000 0.59620375518736 15.999 > 5 47 O 0.25000000000000 0.50000000000000 0.59620375518736 15.999 > 5 48 O 0.75000000000000 0.50000000000000 0.59620375518736 15.999 > 5 49 O 0.25000000000000 0.00000000000000 0.90379624481264 15.999 > 6 50 O 0.75000000000000 0.00000000000000 0.90379624481264 15.999 > 6 51 O 0.25000000000000 0.50000000000000 0.90379624481264 15.999 > 6 52 O 0.75000000000000 0.50000000000000 0.90379624481264 15.999 > 6 53 O 0.25000000000000 0.25000000000000 0.69412156683186 15.999 > 7 54 O 0.75000000000000 0.25000000000000 0.69412156683186 15.999 > 7 55 O 0.25000000000000 0.75000000000000 0.69412156683186 15.999 > 7 56 O 0.75000000000000 0.75000000000000 0.69412156683186 15.999 > 7 *57 Ti 0.00000000000000 0.00000000000000 0.09776632399632 47.867 > 8 58 Ti 0.50000000000000 0.00000000000000 0.09776632399632 47.867 > 8 59 Ti 0.00000000000000 0.50000000000000 0.09776632399632 47.867 > 8 60 Ti 0.50000000000000 0.50000000000000 0.09776632399632 47.867 > 8 61 Ti 0.25000000000000 0.25000000000000 0.40223367600368 47.867 > 9 62 Ti 0.75000000000000 0.25000000000000 0.40223367600368 47.867 > 9 63 Ti 0.25000000000000 0.75000000000000 0.40223367600368 47.867 > 9 64 Ti 0.75000000000000 0.75000000000000 0.40223367600368 47.867 > 9 65 Ti 0.25000000000000 0.25000000000000 0.59776632399632 47.867 > 8 66 Ti 0.75000000000000 0.25000000000000 0.59776632399632 47.867 > 8 67 Ti 0.25000000000000 0.75000000000000 0.59776632399632 47.867 > 8 68 Ti 0.75000000000000 0.75000000000000 0.59776632399632 47.867 > 8 69 Ti 0.00000000000000 0.00000000000000 0.90223367600368 47.867 > 9 70 Ti 0.50000000000000 0.00000000000000 0.90223367600368 47.867 > 9 71 Ti 0.00000000000000 0.50000000000000 0.90223367600368 47.867 > 9 72 Ti 0.50000000000000 0.50000000000000 0.90223367600368 47.867 > 9 *73 Sr 0.00000000000000 0.00000000000000 0.31578389100433 87.620 > 10 74 Sr 0.50000000000000 0.00000000000000 0.31578389100433 87.620 > 10 75 Sr 0.00000000000000 0.50000000000000 0.31578389100433 87.620 > 10 76 Sr 0.50000000000000 0.50000000000000 0.31578389100433 87.620 > 10 *77 Sr 0.25000000000000 0.25000000000000 0.00000000000000 87.620 > 11 78 Sr 0.75000000000000 0.25000000000000 0.00000000000000 87.620 > 11 79 Sr 0.25000000000000 0.75000000000000 0.00000000000000 87.620 > 11 80 Sr 0.75000000000000 0.75000000000000 0.00000000000000 87.620 > 11 81 Sr 0.25000000000000 0.25000000000000 0.18421610899567 87.620 > 12 82 Sr 0.75000000000000 0.25000000000000 0.18421610899567 87.620 > 12 83 Sr 0.25000000000000 0.75000000000000 0.18421610899567 87.620 > 12 84 Sr 0.75000000000000 0.75000000000000 0.18421610899567 87.620 > 12 85 Sr 0.25000000000000 0.25000000000000 0.81578389100433 87.620 > 10 86 Sr 0.75000000000000 0.25000000000000 0.81578389100433 87.620 > 10 87 Sr 0.25000000000000 0.75000000000000 0.81578389100433 87.620 > 10 88 Sr 0.75000000000000 0.75000000000000 0.81578389100433 87.620 > 10 89 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 11 90 Sr 0.50000000000000 0.00000000000000 0.50000000000000 87.620 > 11 91 Sr 0.00000000000000 0.50000000000000 0.50000000000000 87.620 > 11 92 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 11 93 Sr 0.00000000000000 0.00000000000000 0.68421610899567 87.620 > 12 94 Sr 0.50000000000000 0.00000000000000 0.68421610899567 87.620 > 12 95 Sr 0.00000000000000 0.50000000000000 0.68421610899567 87.620 > 12 96 Sr 0.50000000000000 0.50000000000000 0.68421610899567 87.620 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.6944397 0.0000000 0.0000000 0.0000000 5.6944397 0.0000000 0.0000000 0.0000000 5.3248584 -------------------------- Born effective charges -------------------------- 1 O -2.0889342 0.0000000 0.0000000 0.0000000 -5.7428264 0.0000000 0.0000000 0.0000000 -1.6654745 2 O -2.0498821 0.0000000 0.0000000 0.0000000 -2.0498821 0.0000000 0.0000000 0.0000000 -4.1706006 3 O -2.0551221 0.0000000 0.0000000 0.0000000 -2.0551221 0.0000000 0.0000000 0.0000000 -4.7990654 4 O -5.7428264 0.0000000 0.0000000 0.0000000 -2.0889342 0.0000000 0.0000000 0.0000000 -1.6654745 5 O -2.0889342 0.0000000 0.0000000 0.0000000 -5.7428264 0.0000000 0.0000000 0.0000000 -1.6654745 6 O -5.7428264 0.0000000 0.0000000 0.0000000 -2.0889342 0.0000000 0.0000000 0.0000000 -1.6654745 7 O -2.0498821 0.0000000 0.0000000 0.0000000 -2.0498821 0.0000000 0.0000000 0.0000000 -4.1706006 8 Ti 7.2463164 0.0000000 0.0000000 0.0000000 7.2463164 0.0000000 0.0000000 0.0000000 5.8635372 9 Ti 7.2463164 0.0000000 0.0000000 0.0000000 7.2463164 0.0000000 0.0000000 0.0000000 5.8635372 10 Sr 2.3679177 0.0000000 0.0000000 0.0000000 2.3679177 0.0000000 0.0000000 0.0000000 2.9435572 11 Sr 2.5899395 0.0000000 0.0000000 0.0000000 2.5899395 0.0000000 0.0000000 0.0000000 2.1879759 12 Sr 2.3679177 0.0000000 0.0000000 0.0000000 2.3679177 0.0000000 0.0000000 0.0000000 2.9435572 ---------------------------------------------------------------------------- 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: 0.317 Solver_block: 160 / 160 - Time: 0.231 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.559 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) 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 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:29:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:29:41]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: 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 -1.946671970000000 1.946671970000000 10.129726760000000 b 1.946671970000000 -1.946671970000000 10.129726760000000 c 1.946671970000000 1.946671970000000 -10.129726760000000 Atomic positions (fractional): 1 O 0.40379624481264 0.90379624481264 0.50000000000000 15.999 2 O 0.80587843316814 0.80587843316814 0.00000000000000 15.999 3 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 4 O 0.09620375518736 0.59620375518736 0.50000000000000 15.999 5 O 0.59620375518736 0.09620375518736 0.50000000000000 15.999 6 O 0.90379624481264 0.40379624481264 0.50000000000000 15.999 7 O 0.19412156683186 0.19412156683186 0.00000000000000 15.999 8 Ti 0.09776632399632 0.09776632399632 0.00000000000000 47.867 9 Ti 0.90223367600368 0.90223367600368 0.00000000000000 47.867 10 Sr 0.31578389100433 0.31578389100433 0.00000000000000 87.620 11 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 12 Sr 0.68421610899567 0.68421610899567 0.00000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.786687880000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.786687880000000 0.000000000000000 c 0.000000000000000 0.000000000000000 20.259453520000001 Atomic positions (fractional): 1 O 0.25000000000000 0.00000000000000 0.40379624481264 15.999 > 1 2 O 0.75000000000000 0.00000000000000 0.40379624481264 15.999 > 1 3 O 0.25000000000000 0.50000000000000 0.40379624481264 15.999 > 1 4 O 0.75000000000000 0.50000000000000 0.40379624481264 15.999 > 1 5 O 0.25000000000000 0.25000000000000 0.30587843316814 15.999 > 5 6 O 0.75000000000000 0.25000000000000 0.30587843316814 15.999 > 5 7 O 0.25000000000000 0.75000000000000 0.30587843316814 15.999 > 5 8 O 0.75000000000000 0.75000000000000 0.30587843316814 15.999 > 5 9 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 9 10 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 9 11 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 9 12 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 9 13 O 0.25000000000000 0.00000000000000 0.09620375518736 15.999 > 13 14 O 0.75000000000000 0.00000000000000 0.09620375518736 15.999 > 13 15 O 0.25000000000000 0.50000000000000 0.09620375518736 15.999 > 13 16 O 0.75000000000000 0.50000000000000 0.09620375518736 15.999 > 13 17 O 0.00000000000000 0.25000000000000 0.09620375518736 15.999 > 17 18 O 0.50000000000000 0.25000000000000 0.09620375518736 15.999 > 17 19 O 0.00000000000000 0.75000000000000 0.09620375518736 15.999 > 17 20 O 0.50000000000000 0.75000000000000 0.09620375518736 15.999 > 17 21 O 0.00000000000000 0.25000000000000 0.40379624481264 15.999 > 21 22 O 0.50000000000000 0.25000000000000 0.40379624481264 15.999 > 21 23 O 0.00000000000000 0.75000000000000 0.40379624481264 15.999 > 21 24 O 0.50000000000000 0.75000000000000 0.40379624481264 15.999 > 21 25 O 0.00000000000000 0.00000000000000 0.19412156683186 15.999 > 25 26 O 0.50000000000000 0.00000000000000 0.19412156683186 15.999 > 25 27 O 0.00000000000000 0.50000000000000 0.19412156683186 15.999 > 25 28 O 0.50000000000000 0.50000000000000 0.19412156683186 15.999 > 25 29 O 0.00000000000000 0.25000000000000 0.90379624481264 15.999 > 1 30 O 0.50000000000000 0.25000000000000 0.90379624481264 15.999 > 1 31 O 0.00000000000000 0.75000000000000 0.90379624481264 15.999 > 1 32 O 0.50000000000000 0.75000000000000 0.90379624481264 15.999 > 1 33 O 0.00000000000000 0.00000000000000 0.80587843316814 15.999 > 5 34 O 0.50000000000000 0.00000000000000 0.80587843316814 15.999 > 5 35 O 0.00000000000000 0.50000000000000 0.80587843316814 15.999 > 5 36 O 0.50000000000000 0.50000000000000 0.80587843316814 15.999 > 5 37 O 0.25000000000000 0.25000000000000 0.50000000000000 15.999 > 9 38 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 > 9 39 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 > 9 40 O 0.75000000000000 0.75000000000000 0.50000000000000 15.999 > 9 41 O 0.00000000000000 0.25000000000000 0.59620375518736 15.999 > 13 42 O 0.50000000000000 0.25000000000000 0.59620375518736 15.999 > 13 43 O 0.00000000000000 0.75000000000000 0.59620375518736 15.999 > 13 44 O 0.50000000000000 0.75000000000000 0.59620375518736 15.999 > 13 45 O 0.25000000000000 0.00000000000000 0.59620375518736 15.999 > 17 46 O 0.75000000000000 0.00000000000000 0.59620375518736 15.999 > 17 47 O 0.25000000000000 0.50000000000000 0.59620375518736 15.999 > 17 48 O 0.75000000000000 0.50000000000000 0.59620375518736 15.999 > 17 49 O 0.25000000000000 0.00000000000000 0.90379624481264 15.999 > 21 50 O 0.75000000000000 0.00000000000000 0.90379624481264 15.999 > 21 51 O 0.25000000000000 0.50000000000000 0.90379624481264 15.999 > 21 52 O 0.75000000000000 0.50000000000000 0.90379624481264 15.999 > 21 53 O 0.25000000000000 0.25000000000000 0.69412156683186 15.999 > 25 54 O 0.75000000000000 0.25000000000000 0.69412156683186 15.999 > 25 55 O 0.25000000000000 0.75000000000000 0.69412156683186 15.999 > 25 56 O 0.75000000000000 0.75000000000000 0.69412156683186 15.999 > 25 57 Ti 0.00000000000000 0.00000000000000 0.09776632399632 47.867 > 57 58 Ti 0.50000000000000 0.00000000000000 0.09776632399632 47.867 > 57 59 Ti 0.00000000000000 0.50000000000000 0.09776632399632 47.867 > 57 60 Ti 0.50000000000000 0.50000000000000 0.09776632399632 47.867 > 57 61 Ti 0.25000000000000 0.25000000000000 0.40223367600368 47.867 > 61 62 Ti 0.75000000000000 0.25000000000000 0.40223367600368 47.867 > 61 63 Ti 0.25000000000000 0.75000000000000 0.40223367600368 47.867 > 61 64 Ti 0.75000000000000 0.75000000000000 0.40223367600368 47.867 > 61 65 Ti 0.25000000000000 0.25000000000000 0.59776632399632 47.867 > 57 66 Ti 0.75000000000000 0.25000000000000 0.59776632399632 47.867 > 57 67 Ti 0.25000000000000 0.75000000000000 0.59776632399632 47.867 > 57 68 Ti 0.75000000000000 0.75000000000000 0.59776632399632 47.867 > 57 69 Ti 0.00000000000000 0.00000000000000 0.90223367600368 47.867 > 61 70 Ti 0.50000000000000 0.00000000000000 0.90223367600368 47.867 > 61 71 Ti 0.00000000000000 0.50000000000000 0.90223367600368 47.867 > 61 72 Ti 0.50000000000000 0.50000000000000 0.90223367600368 47.867 > 61 73 Sr 0.00000000000000 0.00000000000000 0.31578389100433 87.620 > 73 74 Sr 0.50000000000000 0.00000000000000 0.31578389100433 87.620 > 73 75 Sr 0.00000000000000 0.50000000000000 0.31578389100433 87.620 > 73 76 Sr 0.50000000000000 0.50000000000000 0.31578389100433 87.620 > 73 77 Sr 0.25000000000000 0.25000000000000 0.00000000000000 87.620 > 77 78 Sr 0.75000000000000 0.25000000000000 0.00000000000000 87.620 > 77 79 Sr 0.25000000000000 0.75000000000000 0.00000000000000 87.620 > 77 80 Sr 0.75000000000000 0.75000000000000 0.00000000000000 87.620 > 77 81 Sr 0.25000000000000 0.25000000000000 0.18421610899567 87.620 > 81 82 Sr 0.75000000000000 0.25000000000000 0.18421610899567 87.620 > 81 83 Sr 0.25000000000000 0.75000000000000 0.18421610899567 87.620 > 81 84 Sr 0.75000000000000 0.75000000000000 0.18421610899567 87.620 > 81 85 Sr 0.25000000000000 0.25000000000000 0.81578389100433 87.620 > 73 86 Sr 0.75000000000000 0.25000000000000 0.81578389100433 87.620 > 73 87 Sr 0.25000000000000 0.75000000000000 0.81578389100433 87.620 > 73 88 Sr 0.75000000000000 0.75000000000000 0.81578389100433 87.620 > 73 89 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 77 90 Sr 0.50000000000000 0.00000000000000 0.50000000000000 87.620 > 77 91 Sr 0.00000000000000 0.50000000000000 0.50000000000000 87.620 > 77 92 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 77 93 Sr 0.00000000000000 0.00000000000000 0.68421610899567 87.620 > 81 94 Sr 0.50000000000000 0.00000000000000 0.68421610899567 87.620 > 81 95 Sr 0.00000000000000 0.50000000000000 0.68421610899567 87.620 > 81 96 Sr 0.50000000000000 0.50000000000000 0.68421610899567 87.620 > 81 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.6944397 0.0000000 0.0000000 0.0000000 5.6944397 0.0000000 0.0000000 0.0000000 5.3248584 -------------------------- Born effective charges -------------------------- 1 O -2.0889342 0.0000000 0.0000000 0.0000000 -5.7428264 0.0000000 0.0000000 0.0000000 -1.6654745 2 O -2.0498821 0.0000000 0.0000000 0.0000000 -2.0498821 0.0000000 0.0000000 0.0000000 -4.1706006 3 O -2.0551221 0.0000000 0.0000000 0.0000000 -2.0551221 0.0000000 0.0000000 0.0000000 -4.7990654 4 O -5.7428264 0.0000000 0.0000000 0.0000000 -2.0889342 0.0000000 0.0000000 0.0000000 -1.6654745 5 O -2.0889342 0.0000000 0.0000000 0.0000000 -5.7428264 0.0000000 0.0000000 0.0000000 -1.6654745 6 O -5.7428264 0.0000000 0.0000000 0.0000000 -2.0889342 0.0000000 0.0000000 0.0000000 -1.6654745 7 O -2.0498821 0.0000000 0.0000000 0.0000000 -2.0498821 0.0000000 0.0000000 0.0000000 -4.1706006 8 Ti 7.2463164 0.0000000 0.0000000 0.0000000 7.2463164 0.0000000 0.0000000 0.0000000 5.8635372 9 Ti 7.2463164 0.0000000 0.0000000 0.0000000 7.2463164 0.0000000 0.0000000 0.0000000 5.8635372 10 Sr 2.3679177 0.0000000 0.0000000 0.0000000 2.3679177 0.0000000 0.0000000 0.0000000 2.9435572 11 Sr 2.5899395 0.0000000 0.0000000 0.0000000 2.5899395 0.0000000 0.0000000 0.0000000 2.1879759 12 Sr 2.3679177 0.0000000 0.0000000 0.0000000 2.3679177 0.0000000 0.0000000 0.0000000 2.9435572 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, 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[ 73, 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[ 77, 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 (zzz) -0.00000015 (zzz) -0.00000015 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:29:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:29:50]------------------------- 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 -1.946671970000000 1.946671970000000 10.129726760000000 b 1.946671970000000 -1.946671970000000 10.129726760000000 c 1.946671970000000 1.946671970000000 -10.129726760000000 Atomic positions (fractional): 1 O 0.40379624481264 0.90379624481264 0.50000000000000 15.999 2 O 0.80587843316814 0.80587843316814 0.00000000000000 15.999 3 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 4 O 0.09620375518736 0.59620375518736 0.50000000000000 15.999 5 O 0.59620375518736 0.09620375518736 0.50000000000000 15.999 6 O 0.90379624481264 0.40379624481264 0.50000000000000 15.999 7 O 0.19412156683186 0.19412156683186 0.00000000000000 15.999 8 Ti 0.09776632399632 0.09776632399632 0.00000000000000 47.867 9 Ti 0.90223367600368 0.90223367600368 0.00000000000000 47.867 10 Sr 0.31578389100433 0.31578389100433 0.00000000000000 87.620 11 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 12 Sr 0.68421610899567 0.68421610899567 0.00000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.786687880000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.786687880000000 0.000000000000000 c 0.000000000000000 0.000000000000000 20.259453520000001 Atomic positions (fractional): 1 O 0.25000000000000 0.00000000000000 0.40379624481264 15.999 > 1 2 O 0.75000000000000 0.00000000000000 0.40379624481264 15.999 > 1 3 O 0.25000000000000 0.50000000000000 0.40379624481264 15.999 > 1 4 O 0.75000000000000 0.50000000000000 0.40379624481264 15.999 > 1 5 O 0.25000000000000 0.25000000000000 0.30587843316814 15.999 > 5 6 O 0.75000000000000 0.25000000000000 0.30587843316814 15.999 > 5 7 O 0.25000000000000 0.75000000000000 0.30587843316814 15.999 > 5 8 O 0.75000000000000 0.75000000000000 0.30587843316814 15.999 > 5 9 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 9 10 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 9 11 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 9 12 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 9 13 O 0.25000000000000 0.00000000000000 0.09620375518736 15.999 > 13 14 O 0.75000000000000 0.00000000000000 0.09620375518736 15.999 > 13 15 O 0.25000000000000 0.50000000000000 0.09620375518736 15.999 > 13 16 O 0.75000000000000 0.50000000000000 0.09620375518736 15.999 > 13 17 O 0.00000000000000 0.25000000000000 0.09620375518736 15.999 > 17 18 O 0.50000000000000 0.25000000000000 0.09620375518736 15.999 > 17 19 O 0.00000000000000 0.75000000000000 0.09620375518736 15.999 > 17 20 O 0.50000000000000 0.75000000000000 0.09620375518736 15.999 > 17 21 O 0.00000000000000 0.25000000000000 0.40379624481264 15.999 > 21 22 O 0.50000000000000 0.25000000000000 0.40379624481264 15.999 > 21 23 O 0.00000000000000 0.75000000000000 0.40379624481264 15.999 > 21 24 O 0.50000000000000 0.75000000000000 0.40379624481264 15.999 > 21 25 O 0.00000000000000 0.00000000000000 0.19412156683186 15.999 > 25 26 O 0.50000000000000 0.00000000000000 0.19412156683186 15.999 > 25 27 O 0.00000000000000 0.50000000000000 0.19412156683186 15.999 > 25 28 O 0.50000000000000 0.50000000000000 0.19412156683186 15.999 > 25 29 O 0.00000000000000 0.25000000000000 0.90379624481264 15.999 > 1 30 O 0.50000000000000 0.25000000000000 0.90379624481264 15.999 > 1 31 O 0.00000000000000 0.75000000000000 0.90379624481264 15.999 > 1 32 O 0.50000000000000 0.75000000000000 0.90379624481264 15.999 > 1 33 O 0.00000000000000 0.00000000000000 0.80587843316814 15.999 > 5 34 O 0.50000000000000 0.00000000000000 0.80587843316814 15.999 > 5 35 O 0.00000000000000 0.50000000000000 0.80587843316814 15.999 > 5 36 O 0.50000000000000 0.50000000000000 0.80587843316814 15.999 > 5 37 O 0.25000000000000 0.25000000000000 0.50000000000000 15.999 > 9 38 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 > 9 39 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 > 9 40 O 0.75000000000000 0.75000000000000 0.50000000000000 15.999 > 9 41 O 0.00000000000000 0.25000000000000 0.59620375518736 15.999 > 13 42 O 0.50000000000000 0.25000000000000 0.59620375518736 15.999 > 13 43 O 0.00000000000000 0.75000000000000 0.59620375518736 15.999 > 13 44 O 0.50000000000000 0.75000000000000 0.59620375518736 15.999 > 13 45 O 0.25000000000000 0.00000000000000 0.59620375518736 15.999 > 17 46 O 0.75000000000000 0.00000000000000 0.59620375518736 15.999 > 17 47 O 0.25000000000000 0.50000000000000 0.59620375518736 15.999 > 17 48 O 0.75000000000000 0.50000000000000 0.59620375518736 15.999 > 17 49 O 0.25000000000000 0.00000000000000 0.90379624481264 15.999 > 21 50 O 0.75000000000000 0.00000000000000 0.90379624481264 15.999 > 21 51 O 0.25000000000000 0.50000000000000 0.90379624481264 15.999 > 21 52 O 0.75000000000000 0.50000000000000 0.90379624481264 15.999 > 21 53 O 0.25000000000000 0.25000000000000 0.69412156683186 15.999 > 25 54 O 0.75000000000000 0.25000000000000 0.69412156683186 15.999 > 25 55 O 0.25000000000000 0.75000000000000 0.69412156683186 15.999 > 25 56 O 0.75000000000000 0.75000000000000 0.69412156683186 15.999 > 25 57 Ti 0.00000000000000 0.00000000000000 0.09776632399632 47.867 > 57 58 Ti 0.50000000000000 0.00000000000000 0.09776632399632 47.867 > 57 59 Ti 0.00000000000000 0.50000000000000 0.09776632399632 47.867 > 57 60 Ti 0.50000000000000 0.50000000000000 0.09776632399632 47.867 > 57 61 Ti 0.25000000000000 0.25000000000000 0.40223367600368 47.867 > 61 62 Ti 0.75000000000000 0.25000000000000 0.40223367600368 47.867 > 61 63 Ti 0.25000000000000 0.75000000000000 0.40223367600368 47.867 > 61 64 Ti 0.75000000000000 0.75000000000000 0.40223367600368 47.867 > 61 65 Ti 0.25000000000000 0.25000000000000 0.59776632399632 47.867 > 57 66 Ti 0.75000000000000 0.25000000000000 0.59776632399632 47.867 > 57 67 Ti 0.25000000000000 0.75000000000000 0.59776632399632 47.867 > 57 68 Ti 0.75000000000000 0.75000000000000 0.59776632399632 47.867 > 57 69 Ti 0.00000000000000 0.00000000000000 0.90223367600368 47.867 > 61 70 Ti 0.50000000000000 0.00000000000000 0.90223367600368 47.867 > 61 71 Ti 0.00000000000000 0.50000000000000 0.90223367600368 47.867 > 61 72 Ti 0.50000000000000 0.50000000000000 0.90223367600368 47.867 > 61 73 Sr 0.00000000000000 0.00000000000000 0.31578389100433 87.620 > 73 74 Sr 0.50000000000000 0.00000000000000 0.31578389100433 87.620 > 73 75 Sr 0.00000000000000 0.50000000000000 0.31578389100433 87.620 > 73 76 Sr 0.50000000000000 0.50000000000000 0.31578389100433 87.620 > 73 77 Sr 0.25000000000000 0.25000000000000 0.00000000000000 87.620 > 77 78 Sr 0.75000000000000 0.25000000000000 0.00000000000000 87.620 > 77 79 Sr 0.25000000000000 0.75000000000000 0.00000000000000 87.620 > 77 80 Sr 0.75000000000000 0.75000000000000 0.00000000000000 87.620 > 77 81 Sr 0.25000000000000 0.25000000000000 0.18421610899567 87.620 > 81 82 Sr 0.75000000000000 0.25000000000000 0.18421610899567 87.620 > 81 83 Sr 0.25000000000000 0.75000000000000 0.18421610899567 87.620 > 81 84 Sr 0.75000000000000 0.75000000000000 0.18421610899567 87.620 > 81 85 Sr 0.25000000000000 0.25000000000000 0.81578389100433 87.620 > 73 86 Sr 0.75000000000000 0.25000000000000 0.81578389100433 87.620 > 73 87 Sr 0.25000000000000 0.75000000000000 0.81578389100433 87.620 > 73 88 Sr 0.75000000000000 0.75000000000000 0.81578389100433 87.620 > 73 89 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 77 90 Sr 0.50000000000000 0.00000000000000 0.50000000000000 87.620 > 77 91 Sr 0.00000000000000 0.50000000000000 0.50000000000000 87.620 > 77 92 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 77 93 Sr 0.00000000000000 0.00000000000000 0.68421610899567 87.620 > 81 94 Sr 0.50000000000000 0.00000000000000 0.68421610899567 87.620 > 81 95 Sr 0.00000000000000 0.50000000000000 0.68421610899567 87.620 > 81 96 Sr 0.50000000000000 0.50000000000000 0.68421610899567 87.620 > 81 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.6944397 0.0000000 0.0000000 0.0000000 5.6944397 0.0000000 0.0000000 0.0000000 5.3248584 -------------------------- Born effective charges -------------------------- 1 O -2.0889342 0.0000000 0.0000000 0.0000000 -5.7428264 0.0000000 0.0000000 0.0000000 -1.6654745 2 O -2.0498821 0.0000000 0.0000000 0.0000000 -2.0498821 0.0000000 0.0000000 0.0000000 -4.1706006 3 O -2.0551221 0.0000000 0.0000000 0.0000000 -2.0551221 0.0000000 0.0000000 0.0000000 -4.7990654 4 O -5.7428264 0.0000000 0.0000000 0.0000000 -2.0889342 0.0000000 0.0000000 0.0000000 -1.6654745 5 O -2.0889342 0.0000000 0.0000000 0.0000000 -5.7428264 0.0000000 0.0000000 0.0000000 -1.6654745 6 O -5.7428264 0.0000000 0.0000000 0.0000000 -2.0889342 0.0000000 0.0000000 0.0000000 -1.6654745 7 O -2.0498821 0.0000000 0.0000000 0.0000000 -2.0498821 0.0000000 0.0000000 0.0000000 -4.1706006 8 Ti 7.2463164 0.0000000 0.0000000 0.0000000 7.2463164 0.0000000 0.0000000 0.0000000 5.8635372 9 Ti 7.2463164 0.0000000 0.0000000 0.0000000 7.2463164 0.0000000 0.0000000 0.0000000 5.8635372 10 Sr 2.3679177 0.0000000 0.0000000 0.0000000 2.3679177 0.0000000 0.0000000 0.0000000 2.9435572 11 Sr 2.5899395 0.0000000 0.0000000 0.0000000 2.5899395 0.0000000 0.0000000 0.0000000 2.1879759 12 Sr 2.3679177 0.0000000 0.0000000 0.0000000 2.3679177 0.0000000 0.0000000 0.0000000 2.9435572 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000015 (zzz) -0.00000015 (zzz) -0.00000015 (zzz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 13 52 ] Grid generation matrix: [ 0 13 13 ] [ 13 0 13 ] [ 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: 0.78, Number of G-points: 275, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 2.479 ( 0.000 0.000 0.000) 0.000 2.479 ( 0.000 0.000 0.000) 0.000 2.685 ( 0.000 0.000 0.000) 0.000 2.685 ( 0.000 0.000 0.000) 0.000 3.353 ( 0.000 0.000 0.000) 0.000 3.353 ( 0.000 0.000 0.000) 0.000 4.819 ( 0.000 0.000 0.000) 0.000 4.950 ( 0.000 0.000 0.000) 0.000 4.950 ( 0.000 0.000 0.000) 0.000 5.167 ( 0.000 0.000 0.000) 0.000 5.167 ( 0.000 0.000 0.000) 0.000 5.243 ( 0.000 0.000 0.000) 0.000 5.243 ( 0.000 0.000 0.000) 0.000 5.396 ( 0.000 0.000 0.000) 0.000 5.744 ( 0.000 0.000 0.000) 0.000 6.534 ( 0.000 0.000 0.000) 0.000 6.534 ( 0.000 0.000 0.000) 0.000 7.170 ( 0.000 0.000 0.000) 0.000 7.434 ( 0.000 0.000 0.000) 0.000 7.434 ( 0.000 0.000 0.000) 0.000 8.230 ( 0.000 0.000 0.000) 0.000 8.547 ( 0.000 0.000 0.000) 0.000 8.547 ( 0.000 0.000 0.000) 0.000 8.837 ( 0.000 0.000 0.000) 0.000 9.316 ( 0.000 0.000 0.000) 0.000 14.315 ( 0.000 0.000 0.000) 0.000 14.671 ( 0.000 0.000 0.000) 0.000 15.876 ( 0.000 0.000 0.000) 0.000 15.876 ( 0.000 0.000 0.000) 0.000 16.242 ( 0.000 0.000 0.000) 0.000 16.242 ( 0.000 0.000 0.000) 0.000 18.494 ( 0.000 0.000 0.000) 0.000 20.470 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( 26.364 26.364 0.000) 37.284 1.305 ( 28.442 28.442 0.000) 40.223 1.938 ( 43.385 43.385 0.000) 61.356 2.758 ( 11.510 11.510 0.000) 16.278 2.791 ( 12.186 12.186 0.000) 17.234 2.798 ( -6.200 -6.200 0.000) 8.769 2.852 ( 6.647 6.647 0.000) 9.401 3.678 ( 16.893 16.893 0.000) 23.890 4.264 ( -13.066 -13.066 0.000) 18.478 4.743 ( -5.292 -5.292 0.000) 7.485 5.145 ( 8.467 8.467 0.000) 11.974 5.298 ( 8.929 8.929 0.000) 12.628 5.683 ( 25.489 25.489 0.000) 36.047 5.704 ( 22.425 22.425 0.000) 31.713 5.730 ( 13.049 13.049 0.000) 18.454 5.800 ( 14.759 14.759 0.000) 20.872 6.530 ( -0.609 -0.609 0.000) 0.862 6.594 ( 40.131 40.131 0.000) 56.754 6.668 ( 2.849 2.849 0.000) 4.029 7.189 ( 6.931 6.931 0.000) 9.802 7.192 ( -7.557 -7.557 0.000) 10.687 7.691 ( 17.165 17.165 0.000) 24.275 7.703 ( -23.268 -23.268 0.000) 32.906 8.633 ( 4.934 4.934 0.000) 6.978 8.642 ( 16.278 16.278 0.000) 23.020 9.407 ( 5.079 5.079 0.000) 7.183 9.683 ( 23.790 23.790 0.000) 33.644 13.382 ( 4.148 4.148 0.000) 5.866 14.309 ( -0.265 -0.265 0.000) 0.375 14.610 ( -2.630 -2.630 0.000) 3.720 15.740 ( -5.985 -5.985 0.000) 8.464 15.820 ( -2.695 -2.695 0.000) 3.811 16.184 ( -2.786 -2.786 0.000) 3.940 17.988 ( -22.338 -22.338 0.000) 31.591 20.953 ( 21.847 21.847 0.000) 30.897 22.525 ( 8.371 8.371 0.000) 11.838 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.00 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.977 ( 18.100 18.100 0.000) 25.598 2.183 ( 16.587 16.587 0.000) 23.457 2.595 ( -1.596 -1.596 0.000) 2.256 3.119 ( 6.642 6.642 0.000) 9.393 3.167 ( 4.838 4.838 0.000) 6.842 3.192 ( 17.083 17.083 0.000) 24.158 3.196 ( 9.435 9.435 0.000) 13.343 3.905 ( -3.266 -3.266 0.000) 4.620 4.586 ( 25.997 25.997 0.000) 36.765 4.676 ( 2.703 2.703 0.000) 3.823 5.419 ( -0.089 -0.089 0.000) 0.126 5.526 ( 9.636 9.636 0.000) 13.627 6.156 ( -13.358 -13.358 0.000) 18.891 6.171 ( -4.325 -4.325 0.000) 6.117 6.515 ( 7.162 7.162 0.000) 10.128 6.635 ( 20.079 20.079 0.000) 28.395 6.645 ( 3.966 3.966 0.000) 5.608 6.860 ( -3.541 -3.541 0.000) 5.008 7.191 ( 29.940 29.940 0.000) 42.341 7.357 ( 32.488 32.488 0.000) 45.945 7.684 ( 23.410 23.410 0.000) 33.107 8.016 ( 30.310 30.310 0.000) 42.865 8.926 ( 27.456 27.456 0.000) 38.828 8.941 ( 10.195 10.195 0.000) 14.418 9.339 ( 18.144 18.144 0.000) 25.660 9.953 ( 29.950 29.950 0.000) 42.355 10.574 ( 20.980 20.980 0.000) 29.670 13.563 ( 3.650 3.650 0.000) 5.161 14.319 ( 1.472 1.472 0.000) 2.081 14.504 ( -2.520 -2.520 0.000) 3.563 15.465 ( -7.542 -7.542 0.000) 10.666 15.682 ( -3.943 -3.943 0.000) 5.577 16.047 ( -3.746 -3.746 0.000) 5.297 16.998 ( -25.527 -25.527 0.000) 36.101 21.947 ( 25.969 25.969 0.000) 36.726 22.849 ( 7.499 7.499 0.000) 10.605 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.00 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.430 ( 5.523 5.523 0.000) 7.811 2.689 ( 9.667 9.667 0.000) 13.672 2.704 ( 6.425 6.425 0.000) 9.086 3.256 ( 2.575 2.575 0.000) 3.641 3.360 ( 5.101 5.101 0.000) 7.214 3.439 ( -0.571 -0.571 0.000) 0.807 3.469 ( 4.314 4.314 0.000) 6.101 4.014 ( 6.264 6.264 0.000) 8.858 4.826 ( 1.905 1.905 0.000) 2.695 5.186 ( -16.167 -16.167 0.000) 22.864 5.372 ( -2.249 -2.249 0.000) 3.180 5.589 ( -16.196 -16.196 0.000) 22.905 5.661 ( 9.114 9.114 0.000) 12.889 5.810 ( 2.504 2.504 0.000) 3.541 6.429 ( -8.415 -8.415 0.000) 11.900 6.465 ( -10.497 -10.497 0.000) 14.844 7.071 ( 3.405 3.405 0.000) 4.816 7.148 ( 16.153 16.153 0.000) 22.844 8.834 ( 29.947 29.947 0.000) 42.352 8.978 ( 50.158 50.158 0.000) 70.934 9.086 ( 46.481 46.481 0.000) 65.733 9.265 ( 20.370 20.370 0.000) 28.808 9.508 ( 28.857 28.857 0.000) 40.811 9.628 ( 18.084 18.084 0.000) 25.574 10.051 ( 18.217 18.217 0.000) 25.762 11.326 ( 16.981 16.981 0.000) 24.015 11.490 ( 38.402 38.402 0.000) 54.309 13.560 ( -4.211 -4.211 0.000) 5.956 14.386 ( -4.181 -4.181 0.000) 5.913 14.469 ( 5.477 5.477 0.000) 7.745 15.162 ( -7.466 -7.466 0.000) 10.558 15.536 ( -3.178 -3.178 0.000) 4.494 15.922 ( -2.247 -2.247 0.000) 3.177 16.055 ( -21.822 -21.822 0.000) 30.861 22.895 ( 21.484 21.484 0.000) 30.383 23.137 ( 7.628 7.628 0.000) 10.788 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.00 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.617 ( 6.136 6.136 0.000) 8.678 2.960 ( 3.259 3.259 0.000) 4.609 2.974 ( 4.819 4.819 0.000) 6.815 3.333 ( -3.724 -3.724 0.000) 5.266 3.390 ( 3.297 3.297 0.000) 4.662 3.441 ( -3.349 -3.349 0.000) 4.737 3.546 ( -0.216 -0.216 0.000) 0.305 4.260 ( 5.429 5.429 0.000) 7.678 4.309 ( -19.055 -19.055 0.000) 26.948 4.702 ( -6.616 -6.616 0.000) 9.356 5.141 ( -6.037 -6.037 0.000) 8.537 5.233 ( -4.788 -4.788 0.000) 6.772 5.358 ( -24.812 -24.812 0.000) 35.089 5.441 ( -23.395 -23.395 0.000) 33.085 6.346 ( 3.629 3.629 0.000) 5.132 6.513 ( 10.272 10.272 0.000) 14.527 7.019 ( -5.241 -5.241 0.000) 7.412 7.635 ( 8.314 8.314 0.000) 11.758 9.716 ( 17.264 17.264 0.000) 24.414 9.750 ( 10.039 10.039 0.000) 14.198 10.468 ( 17.726 17.726 0.000) 25.069 10.709 ( 33.190 33.190 0.000) 46.938 10.933 ( 46.008 46.008 0.000) 65.065 10.954 ( 37.021 37.021 0.000) 52.356 11.105 ( 39.022 39.022 0.000) 55.185 11.932 ( 14.728 14.728 0.000) 20.829 12.723 ( 23.022 23.022 0.000) 32.558 13.276 ( -9.323 -9.323 0.000) 13.185 14.127 ( -8.871 -8.871 0.000) 12.545 14.612 ( -0.482 -0.482 0.000) 0.681 14.899 ( -5.815 -5.815 0.000) 8.224 15.308 ( -14.958 -14.958 0.000) 21.153 15.440 ( -1.775 -1.775 0.000) 2.511 15.874 ( -0.428 -0.428 0.000) 0.605 23.479 ( 9.657 9.657 0.000) 13.657 23.636 ( 16.055 16.055 0.000) 22.706 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.560 ( -24.080 -24.080 0.000) 34.054 2.825 ( -10.955 -10.955 0.000) 15.493 2.941 ( 9.297 9.297 0.000) 13.148 3.277 ( 0.510 0.510 0.000) 0.721 3.327 ( 2.942 2.942 0.000) 4.160 3.443 ( -6.653 -6.653 0.000) 9.409 3.492 ( 1.864 1.864 0.000) 2.636 3.969 ( -4.097 -4.097 0.000) 5.794 4.156 ( -31.175 -31.175 0.000) 44.088 4.310 ( -28.739 -28.739 0.000) 40.643 4.418 ( 2.671 2.671 0.000) 3.777 4.573 ( 0.705 0.705 0.000) 0.997 4.958 ( -4.190 -4.190 0.000) 5.925 5.023 ( -5.247 -5.247 0.000) 7.420 6.507 ( 3.654 3.654 0.000) 5.167 6.718 ( -8.954 -8.954 0.000) 12.663 6.832 ( 5.290 5.290 0.000) 7.481 7.834 ( 2.404 2.404 0.000) 3.400 10.109 ( 8.025 8.025 0.000) 11.348 10.386 ( 16.680 16.680 0.000) 23.589 10.949 ( 8.558 8.558 0.000) 12.103 11.971 ( 29.008 29.008 0.000) 41.023 12.099 ( 11.305 11.305 0.000) 15.988 12.286 ( 28.403 28.403 0.000) 40.169 12.551 ( 30.871 30.871 0.000) 43.658 12.879 ( 33.407 33.407 0.000) 47.245 12.895 ( -8.082 -8.082 0.000) 11.429 13.227 ( 0.932 0.932 0.000) 1.318 13.803 ( -4.554 -4.554 0.000) 6.440 14.348 ( -10.089 -10.089 0.000) 14.268 14.677 ( -5.750 -5.750 0.000) 8.132 14.916 ( -7.413 -7.413 0.000) 10.483 15.379 ( -1.530 -1.530 0.000) 2.164 15.847 ( -1.526 -1.526 0.000) 2.157 23.866 ( 9.154 9.154 0.000) 12.946 24.163 ( 10.459 10.459 0.000) 14.791 ======================= Grid point 6 (7/84) ======================= q-point: ( 0.00 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.653 ( -16.088 -16.088 0.000) 22.751 2.421 ( -6.685 -6.685 0.000) 9.455 2.693 ( -20.372 -20.372 0.000) 28.810 3.154 ( -18.190 -18.190 0.000) 25.724 3.238 ( 4.384 4.384 0.000) 6.200 3.315 ( 0.620 0.620 0.000) 0.877 3.428 ( 1.580 1.580 0.000) 2.235 3.538 ( 0.519 0.519 0.000) 0.733 3.570 ( -2.851 -2.851 0.000) 4.032 4.037 ( 0.217 0.217 0.000) 0.306 4.505 ( 1.923 1.923 0.000) 2.719 4.658 ( 2.289 2.289 0.000) 3.237 4.813 ( -2.729 -2.729 0.000) 3.860 4.854 ( -2.927 -2.927 0.000) 4.139 6.415 ( -4.907 -4.907 0.000) 6.940 6.608 ( 1.327 1.327 0.000) 1.877 6.953 ( 1.286 1.286 0.000) 1.819 7.877 ( 0.265 0.265 0.000) 0.375 10.354 ( 3.686 3.686 0.000) 5.213 10.944 ( 9.361 9.361 0.000) 13.238 11.173 ( 2.836 2.836 0.000) 4.010 12.339 ( 2.621 2.621 0.000) 3.707 12.515 ( -4.331 -4.331 0.000) 6.125 12.758 ( 3.247 3.247 0.000) 4.591 13.189 ( 10.140 10.140 0.000) 14.340 13.290 ( 13.943 13.943 0.000) 19.718 13.419 ( 11.868 11.868 0.000) 16.784 13.659 ( -7.201 -7.201 0.000) 10.184 13.931 ( 15.890 15.890 0.000) 22.472 14.090 ( -0.457 -0.457 0.000) 0.647 14.473 ( -3.414 -3.414 0.000) 4.828 14.557 ( -10.120 -10.120 0.000) 14.312 15.318 ( -1.208 -1.208 0.000) 1.708 15.744 ( -2.798 -2.798 0.000) 3.957 24.137 ( 3.824 3.824 0.000) 5.408 24.447 ( 3.722 3.722 0.000) 5.264 ======================= Grid point 13 (8/84) ======================= q-point: (-0.48 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.689 ( -0.000 -1.292 1.457) 1.947 2.893 ( 0.000 -1.680 0.007) 1.680 2.982 ( 0.000 -1.337 -0.780) 1.548 3.166 ( 0.000 -6.281 -0.622) 6.312 3.231 ( -0.000 -0.527 0.282) 0.598 3.435 ( 0.000 5.221 -0.926) 5.302 3.480 ( 0.000 5.790 -1.401) 5.957 4.110 ( -0.000 -9.326 0.847) 9.364 4.304 ( 0.000 9.583 -3.238) 10.116 4.518 ( -0.000 2.876 0.557) 2.929 4.567 ( 0.000 2.141 -0.163) 2.147 4.893 ( -0.000 -2.540 1.398) 2.900 5.194 ( 0.000 -2.761 -2.495) 3.721 6.041 ( 0.000 -8.671 -1.199) 8.753 6.237 ( -0.000 5.894 3.927) 7.082 6.691 ( -0.000 -1.877 2.753) 3.332 7.453 ( -0.000 -0.530 0.278) 0.598 7.788 ( -0.000 -3.401 0.943) 3.529 8.374 ( -0.000 -6.859 1.730) 7.074 8.554 ( 0.000 -3.882 0.102) 3.883 8.809 ( 0.000 -1.314 -1.033) 1.671 9.285 ( 0.000 -0.673 -0.763) 1.018 9.728 ( 0.000 -9.436 -0.040) 9.436 9.819 ( 0.000 -10.860 0.248) 10.863 11.456 ( 0.000 -7.762 -5.658) 9.606 12.430 ( 0.000 -17.281 -1.701) 17.365 13.029 ( -0.000 9.140 4.037) 9.992 14.128 ( 0.000 -20.649 -16.628) 26.512 14.356 ( -0.000 3.233 16.087) 16.409 14.928 ( -0.000 4.359 0.031) 4.359 15.176 ( -0.000 7.865 1.596) 8.026 15.421 ( -0.000 3.575 -0.029) 3.575 15.611 ( 0.000 -0.603 -1.410) 1.533 15.944 ( -0.000 -7.089 1.588) 7.265 22.710 ( 0.000 1.908 -0.595) 1.998 23.088 ( 0.000 -3.706 0.122) 3.709 ======================= Grid point 14 (9/84) ======================= q-point: (-0.48 -0.02 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.573 ( -1.922 -3.669 4.066) 5.804 2.842 ( 3.117 -6.479 -0.572) 7.213 2.896 ( -0.922 -7.354 -1.852) 7.640 3.065 ( 3.954 -4.295 0.951) 5.915 3.234 ( 3.767 2.314 0.413) 4.440 3.442 ( -1.367 -1.594 -2.947) 3.619 3.808 ( 3.575 8.570 4.676) 10.396 3.997 ( -4.917 10.272 -13.025) 17.301 4.184 ( -6.766 -0.484 -10.540) 12.534 4.702 ( -0.075 5.128 11.945) 12.999 4.998 ( 19.695 -5.994 -3.633) 20.905 5.340 ( 47.492 3.032 -1.490) 47.612 5.719 ( 26.481 -1.142 2.142) 26.592 6.050 ( 42.006 -11.129 -1.597) 43.485 6.403 ( 22.524 -2.161 7.029) 23.694 6.734 ( 8.012 -4.063 9.136) 12.812 7.152 ( -25.340 -0.784 -1.430) 25.392 7.581 ( -10.701 -10.044 0.933) 14.706 7.718 ( -33.954 -15.845 0.918) 37.480 7.955 ( -26.856 -13.871 4.773) 30.601 8.967 ( 15.548 -2.532 -1.885) 15.865 9.308 ( 9.367 -3.628 -0.230) 10.048 9.768 ( 27.876 -25.563 -1.023) 37.836 9.784 ( 30.203 -24.910 -0.253) 39.150 11.147 ( -1.368 -21.615 -13.883) 25.726 11.989 ( 2.135 -26.579 -2.068) 26.745 13.000 ( 0.630 -23.608 5.922) 24.348 13.674 ( -1.918 -11.887 -14.119) 18.556 14.348 ( -4.350 0.621 13.025) 13.747 15.055 ( -3.149 7.071 1.893) 7.968 15.253 ( 0.311 -1.264 2.323) 2.663 15.479 ( -5.051 -4.269 -2.641) 7.121 15.624 ( 3.393 4.278 -2.242) 5.903 15.787 ( -6.964 8.153 5.651) 12.120 22.845 ( 7.808 2.227 -0.778) 8.156 23.019 ( 8.251 -11.608 -0.184) 14.243 ======================= Grid point 15 (10/84) ======================= q-point: (-0.48 -0.02 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.491 ( 3.193 -6.523 0.992) 7.329 2.761 ( 2.585 -7.262 -0.877) 7.758 2.773 ( 6.413 -9.251 -2.795) 11.599 3.130 ( 8.964 -2.930 6.751) 11.598 3.363 ( 1.445 -2.954 -5.840) 6.703 3.441 ( 6.392 2.238 -2.172) 7.112 3.738 ( -4.591 -4.972 -4.104) 7.915 3.969 ( 1.313 -4.367 -5.502) 7.146 4.570 ( 1.286 24.832 -4.810) 25.326 4.816 ( -1.493 12.912 2.159) 13.176 5.283 ( 17.752 -4.844 0.790) 18.418 5.603 ( 0.560 -3.815 -1.709) 4.218 5.926 ( 6.048 -9.095 10.444) 15.112 6.457 ( -33.604 -4.044 -3.319) 34.009 6.604 ( -18.562 -9.405 3.733) 21.140 6.672 ( -12.466 -11.044 6.446) 17.858 6.791 ( -3.997 -5.692 12.704) 14.483 7.191 ( 1.349 -19.561 -2.243) 19.735 7.488 ( 81.595 -0.847 1.923) 81.622 7.952 ( 65.492 -7.804 5.850) 66.214 9.194 ( 16.722 -7.987 -2.563) 18.707 9.555 ( 24.749 -9.403 0.370) 26.478 9.725 ( 26.093 -34.831 -4.645) 43.768 9.773 ( 31.071 -39.871 0.072) 50.548 10.588 ( -0.578 -31.215 -14.765) 34.535 11.548 ( 8.228 -26.012 -1.910) 27.350 12.215 ( 8.903 -53.619 -7.226) 54.831 13.561 ( -4.687 -0.340 0.311) 4.709 14.233 ( -5.670 -0.574 11.021) 12.407 14.885 ( -7.666 -7.885 -4.950) 12.060 15.163 ( -6.678 0.546 0.651) 6.731 15.440 ( 0.834 6.582 2.136) 6.970 15.825 ( 2.024 7.197 -0.403) 7.487 15.901 ( -14.679 20.219 5.294) 25.540 22.953 ( 15.722 -18.459 -1.218) 24.277 23.036 ( 11.048 -3.511 0.583) 11.607 ======================= Grid point 16 (11/84) ======================= q-point: (-0.48 -0.02 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.454 ( 6.245 -6.245 -1.179) 8.910 2.715 ( 5.802 -5.802 -0.595) 8.227 2.747 ( 9.066 -9.066 -4.444) 13.570 3.209 ( 6.468 -6.468 8.249) 12.317 3.339 ( 2.913 -2.913 -6.480) 7.679 3.550 ( 2.995 -2.995 -3.101) 5.249 3.613 ( -0.265 0.265 -9.344) 9.352 3.947 ( 4.902 -4.902 1.612) 7.118 4.736 ( -0.340 0.340 5.281) 5.303 5.179 ( -9.436 9.436 0.358) 13.350 5.480 ( -13.231 13.231 -4.131) 19.162 5.642 ( -2.621 2.621 -5.327) 6.490 5.652 ( 6.144 -6.144 0.596) 8.710 5.856 ( -4.114 4.114 -3.284) 6.681 6.214 ( -14.146 14.146 7.679) 21.429 6.623 ( 7.235 -7.235 27.272) 29.128 6.712 ( -1.653 1.653 -9.413) 9.698 6.857 ( 11.869 -11.869 17.586) 24.310 8.936 ( 35.128 -35.128 -4.790) 49.908 9.006 ( 49.979 -49.979 -2.065) 70.711 9.081 ( 46.891 -46.891 0.461) 66.315 9.138 ( 24.517 -24.517 2.971) 34.799 9.525 ( 26.767 -26.767 -1.216) 37.873 9.932 ( 18.066 -18.066 7.620) 26.661 10.087 ( 18.516 -18.516 -20.830) 33.459 11.380 ( 16.871 -16.871 -3.237) 24.077 11.659 ( 34.289 -34.289 -12.835) 50.162 13.472 ( -0.403 0.403 6.495) 6.520 14.167 ( -3.957 3.957 7.339) 9.230 14.707 ( -0.810 0.810 -9.794) 9.861 15.108 ( -7.160 7.160 4.686) 11.157 15.531 ( -3.180 3.180 0.330) 4.509 15.928 ( -2.272 2.272 -0.366) 3.234 15.953 ( -20.688 20.688 6.399) 29.948 22.922 ( 20.258 -20.258 -1.872) 28.710 23.115 ( 9.401 -9.401 1.574) 13.387 ======================= Grid point 20 (12/84) ======================= q-point: ( 0.52 -0.02 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.608 ( -0.342 -3.311 -1.456) 3.633 2.908 ( -1.041 1.213 0.711) 1.749 3.010 ( -3.174 1.825 1.762) 4.063 3.085 ( 1.681 -6.754 -1.257) 7.073 3.198 ( 0.134 -0.284 -1.786) 1.813 3.472 ( -1.329 1.465 0.590) 2.064 3.570 ( 6.715 8.615 3.518) 11.476 3.997 ( -1.400 -8.959 0.202) 9.070 4.217 ( -1.815 0.669 6.408) 6.693 4.610 ( 3.316 0.831 -6.604) 7.436 5.082 ( -2.217 18.490 1.558) 18.688 5.296 ( 1.242 51.370 0.620) 51.388 5.739 ( -0.657 29.407 -0.888) 29.428 6.216 ( -4.973 23.261 0.464) 23.791 6.410 ( 0.680 40.439 -2.344) 40.512 6.788 ( -1.348 6.829 -3.135) 7.634 7.162 ( -0.254 -25.500 0.737) 25.512 7.715 ( -3.434 -12.050 0.149) 12.530 7.942 ( -6.090 -37.746 -0.898) 38.244 8.140 ( -4.640 -28.222 -1.609) 28.646 8.994 ( -0.496 15.462 0.662) 15.484 9.346 ( -0.742 7.771 0.403) 7.817 10.126 ( -9.527 30.018 -0.154) 31.494 10.133 ( -9.435 26.848 0.520) 28.463 11.443 ( -7.844 -1.280 5.467) 9.647 12.444 ( -17.409 1.273 1.755) 17.543 13.008 ( 9.849 -2.125 -3.919) 10.811 14.109 ( -19.994 -1.985 17.331) 26.535 14.306 ( 3.191 -5.013 -16.789) 17.810 14.919 ( 5.153 -1.539 -0.974) 5.465 15.175 ( 6.633 0.367 -0.389) 6.654 15.447 ( 2.501 1.747 -0.084) 3.052 15.564 ( -0.051 -3.959 0.745) 4.028 15.889 ( -6.899 -5.474 -1.181) 8.886 22.800 ( 1.566 8.923 0.556) 9.076 23.169 ( -3.669 8.035 -0.125) 8.834 ======================= Grid point 21 (13/84) ======================= q-point: ( 0.52 -0.02 -0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.593 ( -3.791 3.761 -0.916) 5.418 2.883 ( -3.750 0.845 1.879) 4.279 2.917 ( -4.927 2.755 0.638) 5.681 3.154 ( 0.750 5.323 -3.321) 6.319 3.299 ( 8.304 2.852 -0.617) 8.801 3.449 ( -3.046 1.473 2.449) 4.177 3.811 ( -2.660 -6.613 3.261) 7.838 3.939 ( 12.769 4.284 10.680) 17.189 4.189 ( 0.470 3.399 5.673) 6.630 4.698 ( 4.593 -0.170 -10.250) 11.234 5.363 ( -3.071 11.971 0.469) 12.368 5.655 ( -1.595 -0.526 0.812) 1.866 6.044 ( -3.506 11.723 -9.184) 15.299 6.499 ( -1.277 -31.095 1.412) 31.153 6.795 ( -7.236 -10.923 -4.739) 13.933 6.895 ( -10.113 -32.997 -3.511) 34.690 6.905 ( -6.660 -32.002 -3.611) 32.886 7.495 ( -0.477 81.617 -0.505) 81.620 7.566 ( -16.805 20.522 6.764) 27.373 8.050 ( -1.940 65.731 -9.015) 66.374 9.298 ( -3.312 17.901 1.472) 18.264 9.612 ( -0.548 20.926 2.744) 21.112 10.348 ( -24.756 29.773 2.818) 38.823 10.440 ( -26.426 34.641 -0.366) 43.571 11.112 ( -21.511 -1.828 12.412) 24.902 12.044 ( -23.989 3.308 2.175) 24.314 13.009 ( -16.595 0.059 -6.419) 17.793 13.622 ( -14.650 -3.209 14.128) 20.604 14.222 ( 2.409 -8.338 -12.255) 15.017 14.950 ( 1.802 -7.421 -4.629) 8.930 15.258 ( -3.035 -1.360 4.454) 5.558 15.362 ( -0.172 -5.732 -1.586) 5.950 15.592 ( 7.074 -10.898 -4.491) 13.747 15.707 ( 4.236 3.873 1.136) 5.851 23.061 ( 0.256 13.485 0.765) 13.509 23.249 ( -11.073 14.520 0.023) 18.260 ======================= Grid point 22 (14/84) ======================= q-point: ( 0.52 -0.02 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.579 ( -6.504 5.765 2.556) 9.059 2.849 ( -6.794 6.129 0.286) 9.154 2.901 ( -6.102 6.325 3.186) 9.348 3.287 ( -1.252 6.654 -6.557) 9.425 3.398 ( -2.615 1.664 5.409) 6.234 3.531 ( 4.760 1.933 2.078) 5.541 3.625 ( -1.464 -5.569 9.551) 11.153 4.060 ( -5.583 6.145 -2.807) 8.764 4.590 ( 26.497 0.405 6.257) 27.229 4.771 ( 7.837 -2.788 -4.067) 9.259 5.296 ( 3.069 -23.460 -5.992) 24.407 5.627 ( 0.718 1.829 5.843) 6.165 5.781 ( -4.991 -11.798 -2.751) 13.102 5.928 ( -5.266 -23.393 1.496) 24.025 6.004 ( 7.350 -29.945 -6.500) 31.511 6.621 ( 1.133 13.039 -4.670) 13.896 6.773 ( -3.080 0.949 -11.653) 12.090 7.217 ( -20.944 1.062 -9.823) 23.157 9.137 ( -5.628 72.939 4.533) 73.296 9.366 ( -10.368 44.486 -2.325) 45.738 9.659 ( -15.678 52.665 2.137) 54.990 10.076 ( -10.354 27.609 -1.277) 29.514 10.232 ( -40.810 24.371 9.983) 48.570 10.388 ( -46.047 30.517 -0.081) 55.242 10.615 ( -29.137 6.209 10.513) 31.592 11.733 ( -19.004 10.599 2.644) 21.920 12.428 ( -40.507 12.719 4.939) 42.744 13.456 ( 1.352 -5.666 1.450) 6.003 14.103 ( 2.946 -7.344 -10.651) 13.269 14.729 ( -2.638 -7.641 0.788) 8.122 15.029 ( -0.585 -6.406 0.253) 6.437 15.445 ( 6.195 -0.739 -1.606) 6.442 15.574 ( 16.009 -16.578 -3.748) 23.349 15.868 ( 3.660 1.349 0.340) 3.916 23.268 ( -6.542 12.304 0.186) 13.936 23.297 ( -16.325 17.700 0.481) 24.084 ======================= Grid point 26 (15/84) ======================= q-point: ( 0.04 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( -0.000 38.573 -0.000) 38.573 0.812 ( -0.000 38.261 -0.000) 38.261 1.486 ( -0.000 70.150 -0.000) 70.150 2.539 ( -0.000 5.737 -0.000) 5.737 2.718 ( -0.000 18.931 -0.000) 18.931 2.750 ( -0.000 5.433 -0.000) 5.433 2.897 ( 0.000 -4.666 0.000) 4.666 3.457 ( -0.000 10.941 -0.000) 10.941 4.490 ( 0.000 -14.748 0.000) 14.748 4.931 ( -0.000 0.233 -0.000) 0.233 4.976 ( -0.000 0.141 -0.000) 0.141 5.168 ( -0.000 17.834 -0.000) 17.834 5.219 ( 0.000 -2.371 0.000) 2.371 5.335 ( -0.000 18.404 -0.000) 18.404 5.632 ( -0.000 22.538 -0.000) 22.538 5.637 ( -0.000 10.171 -0.000) 10.171 6.269 ( -0.000 69.470 -0.000) 69.470 6.508 ( -0.000 0.990 -0.000) 0.990 6.685 ( -0.000 15.216 -0.000) 15.216 7.135 ( 0.000 -3.395 0.000) 3.395 7.321 ( 0.000 -7.961 0.000) 7.961 7.490 ( -0.000 5.998 -0.000) 5.998 8.017 ( 0.000 -27.687 0.000) 27.687 8.469 ( -0.000 20.581 -0.000) 20.581 8.569 ( -0.000 2.189 -0.000) 2.189 9.363 ( -0.000 5.222 -0.000) 5.222 9.400 ( -0.000 33.628 -0.000) 33.628 13.363 ( -0.000 6.907 -0.000) 6.907 14.313 ( 0.000 -0.193 0.000) 0.193 14.639 ( 0.000 -2.943 0.000) 2.943 15.812 ( 0.000 -5.898 0.000) 5.898 15.838 ( 0.000 -3.851 0.000) 3.851 16.208 ( 0.000 -3.494 0.000) 3.494 18.225 ( 0.000 -25.220 0.000) 25.220 20.725 ( -0.000 24.306 -0.000) 24.306 22.437 ( -0.000 10.384 -0.000) 10.384 ======================= Grid point 27 (16/84) ======================= q-point: ( 0.04 -0.04 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.642 ( 13.966 29.126 -0.000) 32.301 1.792 ( 22.702 22.468 0.000) 31.940 2.668 ( -4.178 -0.052 -0.000) 4.178 2.856 ( 11.817 36.175 -0.000) 38.056 2.907 ( 17.010 7.734 0.000) 18.686 2.971 ( 8.244 5.590 0.000) 9.960 3.094 ( 3.498 12.272 -0.000) 12.761 4.054 ( -11.481 -8.326 -0.000) 14.183 4.073 ( 23.785 22.347 0.000) 32.636 4.716 ( -7.075 1.735 -0.000) 7.285 5.334 ( 14.938 3.226 0.000) 15.282 5.455 ( -0.825 13.882 -0.000) 13.907 5.765 ( 41.125 -0.608 0.000) 41.129 5.902 ( 34.104 6.901 0.000) 34.795 6.076 ( 4.995 -15.380 0.000) 16.171 6.298 ( 23.361 25.214 -0.000) 34.373 6.564 ( 9.783 22.153 -0.000) 24.217 6.781 ( -18.301 9.556 -0.000) 20.646 7.090 ( -6.020 -1.965 -0.000) 6.333 7.342 ( -17.533 -5.452 -0.000) 18.361 7.567 ( 14.634 26.664 -0.000) 30.415 7.599 ( -2.154 44.907 -0.000) 44.959 8.312 ( 29.689 48.108 -0.000) 56.532 8.745 ( 9.184 6.243 0.000) 11.105 9.052 ( 10.959 25.457 -0.000) 27.715 9.638 ( 6.421 22.298 -0.000) 23.204 10.214 ( 14.481 28.640 -0.000) 32.092 13.535 ( -0.769 10.191 -0.000) 10.220 14.316 ( -0.460 1.834 -0.000) 1.891 14.554 ( -2.177 -2.447 0.000) 3.275 15.600 ( -5.835 -7.745 0.000) 9.697 15.730 ( -0.792 -6.236 0.000) 6.286 16.096 ( -1.279 -6.053 0.000) 6.187 17.432 ( -16.879 -31.636 0.000) 35.857 21.510 ( 16.749 32.195 -0.000) 36.291 22.711 ( 5.579 9.036 -0.000) 10.620 ======================= Grid point 28 (17/84) ======================= q-point: ( 0.04 -0.04 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.303 ( 7.257 13.982 -0.000) 15.753 2.480 ( 11.818 13.879 -0.000) 18.229 2.623 ( 1.376 4.251 -0.000) 4.469 3.220 ( 8.738 3.541 0.000) 9.428 3.231 ( 0.681 2.514 -0.000) 2.605 3.333 ( 9.049 4.405 0.000) 10.064 3.451 ( -0.728 9.150 -0.000) 9.179 3.912 ( 3.141 3.204 -0.000) 4.487 4.741 ( 7.036 4.391 0.000) 8.293 5.032 ( 18.430 7.810 0.000) 20.017 5.410 ( -1.664 -0.457 -0.000) 1.726 5.475 ( 5.412 -29.025 0.000) 29.525 5.793 ( -0.316 15.498 -0.000) 15.502 6.272 ( -32.682 5.737 -0.000) 33.182 6.597 ( -3.997 -2.356 -0.000) 4.640 6.661 ( 4.148 0.647 0.000) 4.198 6.895 ( -0.852 13.836 -0.000) 13.862 6.915 ( 14.878 9.289 0.000) 17.540 7.529 ( 65.256 0.846 0.000) 65.261 7.795 ( 53.409 23.481 0.000) 58.343 8.718 ( 15.014 55.319 -0.000) 57.321 8.799 ( 25.877 43.572 -0.000) 50.677 9.148 ( 14.453 12.539 0.000) 19.134 9.235 ( 19.379 6.839 0.000) 20.550 9.833 ( 6.079 29.879 -0.000) 30.491 10.873 ( 24.175 59.702 -0.000) 64.410 11.020 ( 13.779 23.881 -0.000) 27.571 13.631 ( -3.531 1.270 -0.000) 3.752 14.426 ( -0.315 10.924 -0.000) 10.928 14.465 ( -3.776 -1.324 -0.000) 4.001 15.312 ( -7.352 -7.678 0.000) 10.630 15.582 ( -1.375 -5.832 0.000) 5.992 15.950 ( -0.600 -5.977 0.000) 6.007 16.476 ( -19.943 -26.282 0.000) 32.992 22.475 ( 20.051 26.049 -0.000) 32.872 22.979 ( 7.911 5.147 0.000) 9.439 ======================= Grid point 29 (18/84) ======================= q-point: ( 0.04 -0.04 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.533 ( 2.364 5.329 -0.000) 5.830 2.845 ( 6.531 6.530 0.000) 9.235 2.858 ( 6.144 7.104 -0.000) 9.392 3.322 ( 3.159 3.425 -0.000) 4.660 3.395 ( 2.431 -2.117 0.000) 3.223 3.448 ( -3.009 1.886 -0.000) 3.552 3.509 ( 4.043 0.158 0.000) 4.046 4.139 ( 6.765 6.115 0.000) 9.119 4.479 ( -0.873 -35.381 0.000) 35.392 4.873 ( -2.992 -1.434 -0.000) 3.318 5.316 ( -4.353 -3.404 -0.000) 5.526 5.540 ( -35.259 2.291 -0.000) 35.334 5.858 ( -7.545 7.623 -0.000) 10.725 5.881 ( -23.630 3.903 -0.000) 23.950 6.302 ( -2.583 -4.483 0.000) 5.174 6.315 ( -1.707 -5.038 0.000) 5.319 7.085 ( -0.885 -1.406 0.000) 1.662 7.493 ( 6.731 17.743 -0.000) 18.977 9.028 ( 61.147 4.780 0.000) 61.333 9.453 ( 38.243 9.549 0.000) 39.418 9.630 ( 53.508 16.207 0.000) 55.908 9.814 ( 38.186 12.029 0.000) 40.036 10.163 ( 20.373 37.317 -0.000) 42.516 10.389 ( 30.266 46.847 -0.000) 55.774 10.565 ( 14.429 31.213 -0.000) 34.387 11.686 ( 10.465 19.352 -0.000) 22.001 12.359 ( 14.684 47.154 -0.000) 49.388 13.440 ( -7.334 -8.331 0.000) 11.099 14.302 ( -8.379 -4.250 -0.000) 9.395 14.656 ( -3.949 12.696 -0.000) 13.296 15.034 ( -7.339 -5.005 -0.000) 8.883 15.465 ( -0.744 -3.797 0.000) 3.870 15.644 ( -17.945 -18.779 0.000) 25.975 15.863 ( 1.421 -3.708 0.000) 3.971 23.266 ( 11.519 5.213 0.000) 12.643 23.288 ( 18.505 17.564 0.000) 25.513 ======================= Grid point 30 (19/84) ======================= q-point: ( 0.04 -0.04 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.759 ( -4.377 -23.146 0.000) 23.556 2.767 ( 7.805 8.684 -0.000) 11.676 3.076 ( 1.023 5.008 -0.000) 5.112 3.325 ( -4.490 2.791 -0.000) 5.286 3.349 ( -8.278 -2.620 -0.000) 8.682 3.431 ( 3.423 -0.256 0.000) 3.433 3.520 ( -0.972 -1.141 0.000) 1.499 4.015 ( -1.072 -7.357 0.000) 7.435 4.351 ( 4.078 3.677 0.000) 5.491 4.654 ( -10.307 -1.068 -0.000) 10.362 4.913 ( -38.345 -17.069 -0.000) 41.972 5.004 ( -30.594 -13.211 -0.000) 33.325 5.138 ( -25.180 -3.148 -0.000) 25.376 5.172 ( -14.212 -3.648 -0.000) 14.672 6.385 ( 7.308 -0.695 0.000) 7.341 6.645 ( 14.578 3.978 0.000) 15.111 6.909 ( -8.656 -4.996 -0.000) 9.995 7.796 ( 0.780 6.877 -0.000) 6.921 9.901 ( 12.934 5.311 0.000) 13.982 9.934 ( 28.913 7.450 0.000) 29.857 10.840 ( 3.996 18.906 -0.000) 19.324 11.186 ( 54.903 18.118 0.000) 57.815 11.376 ( 63.311 17.491 0.000) 65.682 11.742 ( 39.549 21.207 0.000) 44.876 11.788 ( 28.281 29.081 -0.000) 40.565 12.258 ( 17.747 16.674 0.000) 24.351 13.070 ( -8.620 -11.633 0.000) 14.478 13.226 ( 0.117 23.124 -0.000) 23.124 13.995 ( -12.292 -2.072 -0.000) 12.466 14.587 ( -13.199 -4.640 -0.000) 13.991 14.823 ( -8.411 -1.516 -0.000) 8.547 15.125 ( -12.878 -1.471 -0.000) 12.962 15.396 ( -0.193 -2.614 0.000) 2.621 15.843 ( 1.901 -2.670 0.000) 3.277 23.637 ( 13.700 6.174 0.000) 15.027 23.901 ( 15.551 10.409 0.000) 18.713 ======================= Grid point 31 (20/84) ======================= q-point: ( 0.04 -0.04 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.056 ( -17.953 -16.275 -0.000) 24.232 2.761 ( -27.902 0.193 -0.000) 27.903 3.083 ( 2.920 2.185 0.000) 3.647 3.281 ( 3.643 0.925 0.000) 3.759 3.296 ( -16.656 -2.140 -0.000) 16.793 3.402 ( 0.072 2.977 -0.000) 2.978 3.513 ( 0.153 -0.161 0.000) 0.223 3.765 ( -35.899 -10.155 -0.000) 37.308 3.766 ( -26.645 -9.362 -0.000) 28.242 4.044 ( -6.034 -3.370 -0.000) 6.911 4.473 ( 1.247 2.912 -0.000) 3.168 4.606 ( 2.154 1.594 0.000) 2.679 4.892 ( -5.917 -2.680 -0.000) 6.495 4.937 ( -5.498 -3.552 -0.000) 6.546 6.410 ( 4.348 -10.952 0.000) 11.784 6.685 ( -7.702 3.301 -0.000) 8.380 6.900 ( 5.146 2.498 0.000) 5.720 7.859 ( 0.824 -0.541 0.000) 0.985 10.214 ( 10.155 2.596 0.000) 10.481 10.612 ( 23.240 7.803 0.000) 24.515 11.143 ( -0.130 8.371 -0.000) 8.372 12.282 ( 5.341 8.502 -0.000) 10.040 12.430 ( 28.613 16.562 0.000) 33.060 12.571 ( 3.728 -3.023 0.000) 4.800 12.756 ( 45.740 -4.128 0.000) 45.926 12.866 ( 21.990 7.617 0.000) 23.272 13.239 ( -9.284 -1.341 -0.000) 9.380 13.249 ( 46.494 4.427 0.000) 46.704 13.896 ( -12.232 10.403 -0.000) 16.057 14.202 ( -8.866 -5.894 -0.000) 10.646 14.611 ( -10.029 -1.005 -0.000) 10.080 14.855 ( -17.506 0.275 -0.000) 17.508 15.345 ( -0.906 -1.407 0.000) 1.673 15.800 ( -1.488 -2.239 0.000) 2.689 23.990 ( 10.798 3.345 0.000) 11.305 24.303 ( 10.669 3.545 0.000) 11.243 ======================= Grid point 32 (21/84) ======================= q-point: ( 0.04 0.96 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.679 ( -18.259 18.259 -0.000) 25.822 2.428 ( -7.464 7.464 -0.000) 10.556 2.673 ( -18.147 18.147 -0.000) 25.664 3.154 ( -18.002 18.002 -0.000) 25.459 3.329 ( -5.300 5.300 -0.000) 7.496 3.332 ( -1.014 1.014 -0.000) 1.435 3.440 ( 0.278 -0.278 0.000) 0.393 3.478 ( 4.554 -4.554 0.000) 6.440 3.573 ( -0.893 0.893 -0.000) 1.263 4.020 ( 1.917 -1.917 0.000) 2.711 4.534 ( -0.594 0.594 -0.000) 0.840 4.673 ( 1.256 -1.256 0.000) 1.776 4.788 ( -0.687 0.687 -0.000) 0.972 4.830 ( -0.762 0.762 -0.000) 1.077 6.293 ( 5.951 -5.951 0.000) 8.416 6.671 ( -3.784 3.784 -0.000) 5.351 6.971 ( -0.527 0.527 -0.000) 0.745 7.855 ( 2.422 -2.422 0.000) 3.425 10.353 ( 3.790 -3.790 0.000) 5.360 11.013 ( 2.944 -2.944 0.000) 4.163 11.172 ( 2.840 -2.840 0.000) 4.017 12.404 ( -3.732 3.732 -0.000) 5.277 12.445 ( 2.456 -2.456 0.000) 3.473 12.734 ( 4.658 -4.658 0.000) 6.587 13.212 ( 10.029 -10.029 0.000) 14.183 13.275 ( 14.889 -14.889 0.000) 21.056 13.361 ( 11.965 -11.965 0.000) 16.920 13.741 ( -11.345 11.345 -0.000) 16.045 13.955 ( 15.785 -15.785 0.000) 22.323 14.029 ( 4.238 -4.238 0.000) 5.994 14.481 ( -4.074 4.074 -0.000) 5.762 14.550 ( -9.738 9.738 -0.000) 13.771 15.318 ( -1.185 1.185 -0.000) 1.676 15.744 ( -2.747 2.747 -0.000) 3.885 24.138 ( 3.637 -3.637 0.000) 5.143 24.446 ( 3.829 -3.829 0.000) 5.415 ======================= Grid point 40 (22/84) ======================= q-point: (-0.44 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.622 ( -0.000 -5.704 4.138) 7.046 2.798 ( 0.000 -9.302 -0.572) 9.319 2.928 ( 0.000 -4.257 -2.734) 5.059 3.006 ( 0.000 -8.384 -0.216) 8.387 3.178 ( 0.000 -3.907 -0.186) 3.912 3.480 ( 0.000 0.617 -2.265) 2.348 3.776 ( -0.000 12.401 4.734) 13.273 4.023 ( 0.000 9.623 -8.655) 12.942 4.459 ( 0.000 4.446 -9.734) 10.701 4.602 ( -0.000 4.290 0.932) 4.390 4.646 ( -0.000 5.460 0.065) 5.461 4.810 ( -0.000 -4.262 6.624) 7.876 5.093 ( 0.000 -6.827 -7.070) 9.828 5.843 ( 0.000 -10.565 0.088) 10.565 6.331 ( -0.000 3.040 8.574) 9.097 6.615 ( -0.000 -5.946 7.856) 9.852 7.423 ( -0.000 -3.405 2.315) 4.118 7.662 ( -0.000 -8.672 1.964) 8.892 8.125 ( -0.000 -17.815 2.903) 18.050 8.387 ( -0.000 -13.139 1.495) 13.224 8.749 ( 0.000 -5.481 -3.472) 6.488 9.251 ( 0.000 -3.118 -1.483) 3.453 9.385 ( 0.000 -23.613 0.154) 23.614 9.417 ( 0.000 -28.408 0.925) 28.423 11.161 ( 0.000 -21.720 -14.157) 25.927 11.966 ( 0.000 -27.480 -2.020) 27.554 12.993 ( -0.000 -26.070 5.686) 26.683 13.693 ( 0.000 -10.956 -14.035) 17.805 14.391 ( -0.000 -0.004 13.287) 13.287 15.083 ( -0.000 10.528 0.084) 10.528 15.253 ( -0.000 -3.178 4.723) 5.692 15.550 ( -0.000 8.853 -0.082) 8.854 15.569 ( 0.000 -10.252 -5.883) 11.820 15.858 ( -0.000 9.798 6.078) 11.531 22.766 ( 0.000 2.918 -0.780) 3.020 22.936 ( 0.000 -11.831 -0.253) 11.833 ======================= Grid point 41 (23/84) ======================= q-point: (-0.44 -0.06 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.455 ( 0.391 -8.482 2.966) 8.994 2.626 ( 7.819 -14.241 -2.961) 16.514 2.767 ( -2.577 -6.125 -2.028) 6.947 2.950 ( 8.582 -6.626 5.388) 12.108 3.248 ( 9.868 -1.070 -3.295) 10.458 3.399 ( -2.157 -3.126 -4.484) 5.876 3.773 ( -1.128 -4.451 7.155) 8.501 4.090 ( -13.259 -5.124 -16.746) 21.966 4.549 ( 0.706 25.323 -4.786) 25.781 4.800 ( 7.661 1.312 -7.912) 11.091 4.889 ( 12.607 4.164 8.496) 15.762 5.403 ( 38.869 2.865 -2.307) 39.043 5.685 ( 11.449 -3.979 2.982) 12.482 5.819 ( 61.511 -9.431 -2.297) 62.273 6.300 ( 11.982 -8.841 10.482) 18.211 6.628 ( 9.715 -6.748 14.250) 18.519 7.111 ( -19.522 -5.702 1.759) 20.414 7.315 ( -19.709 -17.162 5.338) 26.673 7.360 ( -17.412 -17.323 2.093) 24.650 7.628 ( -23.006 -17.404 1.013) 28.865 8.860 ( 19.260 -11.583 -3.548) 22.753 9.063 ( 23.910 -29.684 2.810) 38.219 9.193 ( 24.479 -29.586 -0.434) 38.403 9.303 ( 15.527 -13.621 -2.078) 20.759 10.601 ( -0.509 -33.868 -14.605) 36.886 11.413 ( 5.056 -32.103 -1.021) 32.515 12.078 ( 4.824 -59.791 -8.555) 60.592 13.635 ( -2.628 -0.835 1.164) 2.993 14.321 ( -3.140 -2.241 11.063) 11.716 15.017 ( -5.237 -11.264 -7.253) 14.384 15.274 ( -4.072 5.505 0.156) 6.849 15.421 ( 0.886 4.514 3.162) 5.582 15.774 ( 2.400 9.305 -0.343) 9.616 16.147 ( -9.169 23.696 6.210) 26.156 22.701 ( 9.150 -20.311 -1.927) 22.360 22.857 ( 6.589 -2.139 1.411) 7.070 ======================= Grid point 42 (24/84) ======================= q-point: (-0.44 -0.06 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.331 ( 6.028 -9.799 -1.775) 11.641 2.550 ( 11.031 -12.502 -5.200) 17.465 2.642 ( 1.243 -4.628 -1.061) 4.908 3.041 ( 10.302 -6.082 9.294) 15.150 3.289 ( 2.318 -4.392 -5.111) 7.126 3.439 ( 7.575 -2.362 -4.066) 8.916 3.610 ( 0.547 -8.052 -5.085) 9.539 3.899 ( -0.708 -2.122 -4.541) 5.062 4.724 ( 1.483 0.176 2.265) 2.713 5.075 ( 20.546 -10.742 -5.325) 23.788 5.413 ( 0.485 15.287 3.171) 15.620 5.516 ( 5.966 -2.835 -4.485) 7.984 5.748 ( -1.519 3.702 2.516) 4.727 6.311 ( -15.742 -9.962 0.571) 18.638 6.418 ( 2.042 -9.693 14.178) 17.295 6.571 ( -17.113 0.506 4.164) 17.619 6.644 ( 7.536 -9.882 18.482) 22.271 6.884 ( -9.837 -8.432 -2.283) 13.156 7.457 ( 75.807 -2.854 2.993) 75.920 7.743 ( 60.885 -13.697 0.979) 62.414 8.706 ( 18.646 -54.792 -0.798) 57.883 8.772 ( 19.501 -47.353 0.464) 51.213 9.132 ( 16.798 -15.188 -2.203) 22.752 9.445 ( 24.403 -11.175 0.251) 26.841 9.887 ( 7.009 -39.201 -6.924) 40.420 10.992 ( 22.980 -34.370 -5.762) 41.745 11.180 ( 13.695 -42.108 -13.178) 46.198 13.493 ( -1.878 -5.367 9.138) 10.763 14.251 ( -4.168 2.825 3.695) 6.246 14.758 ( -4.016 -3.175 -12.591) 13.592 15.266 ( -8.053 7.815 4.246) 11.998 15.574 ( -1.122 6.349 0.585) 6.474 15.955 ( -0.567 5.944 -0.376) 5.983 16.357 ( -19.330 25.061 7.663) 32.565 22.528 ( 18.720 -23.931 -3.799) 30.620 22.914 ( 10.325 -9.100 4.492) 14.478 ======================= Grid point 47 (25/84) ======================= q-point: ( 0.56 -0.06 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.634 ( -0.323 5.423 -0.015) 5.433 2.840 ( 4.853 -10.252 1.915) 11.504 2.983 ( -1.799 2.951 0.177) 3.460 3.126 ( 0.387 5.252 -1.433) 5.458 3.221 ( 0.310 2.994 -1.764) 3.489 3.500 ( -1.642 1.062 0.423) 2.001 3.748 ( 4.702 8.809 4.189) 10.828 3.847 ( -0.904 -6.534 2.139) 6.934 4.268 ( -3.792 3.478 3.904) 6.459 4.613 ( 3.194 0.294 -6.171) 6.955 5.404 ( -1.055 8.598 0.219) 8.666 5.674 ( -0.428 -0.578 0.362) 0.806 6.085 ( -0.925 12.433 -3.407) 12.924 6.517 ( -0.505 -29.046 0.331) 29.053 6.870 ( -1.418 -0.052 -2.989) 3.309 7.025 ( -3.753 -47.748 0.026) 47.896 7.040 ( -4.029 -49.039 -1.086) 49.217 7.497 ( 0.034 88.363 -0.215) 88.364 7.844 ( -10.412 17.885 9.278) 22.680 8.028 ( 3.840 73.154 -9.626) 73.884 9.338 ( -0.914 18.658 0.446) 18.685 9.612 ( 0.231 19.569 1.321) 19.615 10.681 ( -8.628 28.326 1.210) 29.635 10.795 ( -9.207 35.152 -0.192) 36.338 11.413 ( -8.152 -1.299 4.630) 9.465 12.472 ( -17.683 1.399 1.900) 17.840 12.946 ( 11.599 -3.996 -3.629) 12.794 14.044 ( -16.063 -4.938 19.828) 25.992 14.168 ( 1.185 -8.468 -19.498) 21.290 14.844 ( 6.599 -6.115 -2.056) 9.229 15.206 ( 3.736 2.626 2.072) 5.015 15.371 ( -1.130 -9.253 -0.889) 9.364 15.568 ( 0.936 3.737 -1.306) 4.068 15.739 ( -4.792 -9.010 0.248) 10.208 23.047 ( 0.645 15.456 0.464) 15.476 23.393 ( -3.587 14.239 -0.130) 14.685 ======================= Grid point 48 (26/84) ======================= q-point: ( 0.56 -0.06 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.707 ( -6.139 7.395 3.752) 10.317 2.866 ( 8.787 -2.163 2.194) 9.311 3.006 ( -4.788 5.683 1.777) 7.641 3.268 ( 2.568 5.733 -4.813) 7.914 3.347 ( 6.093 1.744 0.607) 6.367 3.478 ( -1.455 0.863 0.788) 1.866 3.668 ( -2.695 -7.420 7.874) 11.150 4.044 ( 9.814 5.347 3.731) 11.783 4.262 ( -1.097 3.486 3.779) 5.257 4.697 ( 3.430 0.147 -7.324) 8.089 5.252 ( 1.808 -26.904 -4.272) 27.301 5.617 ( 0.262 -4.901 2.239) 5.394 5.854 ( -1.355 -16.427 -5.458) 17.363 5.918 ( 0.351 -46.390 -1.233) 46.407 6.005 ( -2.000 -36.682 1.615) 36.772 6.627 ( -1.429 19.092 -3.747) 19.508 6.815 ( -1.376 -1.916 -8.089) 8.426 7.586 ( -15.172 -2.292 -4.645) 16.032 9.212 ( -2.320 73.813 4.193) 73.969 9.522 ( -5.542 36.217 -1.699) 36.678 9.887 ( -8.131 70.434 0.928) 70.908 10.164 ( -2.437 38.221 2.606) 38.388 10.861 ( -21.921 15.293 10.825) 28.838 11.122 ( -26.932 30.085 0.075) 40.379 11.163 ( -24.596 18.568 2.742) 30.939 12.119 ( -19.703 4.610 2.161) 20.350 12.991 ( -6.763 -2.196 -6.527) 9.652 13.555 ( -18.305 -3.303 13.508) 22.988 14.023 ( 5.117 -11.617 -11.051) 16.830 14.773 ( -0.177 -10.179 -6.225) 11.933 15.119 ( -3.200 -10.887 6.988) 13.326 15.278 ( 2.867 -7.812 -5.735) 10.107 15.407 ( 3.112 -3.907 -0.747) 5.051 15.788 ( 4.339 3.818 0.511) 5.802 23.354 ( -2.679 15.485 0.729) 15.732 23.569 ( -10.570 17.128 -0.144) 20.127 ======================= Grid point 49 (27/84) ======================= q-point: ( 0.56 -0.06 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.716 ( -7.900 7.900 5.695) 12.540 2.976 ( -5.147 5.147 0.141) 7.280 3.004 ( -3.210 3.210 3.405) 5.675 3.377 ( -1.749 1.749 -5.794) 6.300 3.399 ( 2.256 -2.256 5.598) 6.443 3.522 ( 5.455 -5.455 0.168) 7.716 3.525 ( 1.068 -1.068 8.310) 8.446 4.180 ( -5.421 5.421 -5.185) 9.255 4.534 ( 15.463 -15.463 16.538) 27.417 4.639 ( 10.347 -10.347 -4.180) 15.218 4.790 ( 7.922 -7.922 -8.557) 14.097 5.366 ( 24.835 -24.835 0.577) 35.127 5.432 ( 23.572 -23.572 -0.878) 33.347 5.723 ( -1.365 1.365 17.084) 17.192 5.743 ( 0.362 -0.362 -27.488) 27.493 6.713 ( 1.114 -1.114 -17.954) 18.023 6.994 ( -11.811 11.811 17.278) 24.032 7.286 ( -8.522 8.522 -20.160) 23.488 9.699 ( -11.508 11.508 0.981) 16.304 10.177 ( -20.230 20.230 19.382) 34.557 10.400 ( -16.068 16.068 -4.383) 23.143 10.822 ( -27.243 27.243 8.927) 39.548 10.940 ( -35.086 35.086 -0.298) 49.621 10.953 ( -45.597 45.597 1.507) 64.501 11.069 ( -41.760 41.760 -2.456) 59.109 11.975 ( -14.082 14.082 2.568) 20.080 12.723 ( -16.583 16.583 -0.211) 23.453 13.359 ( 2.678 -2.678 6.047) 7.135 13.946 ( 8.550 -8.550 -9.448) 15.345 14.605 ( 4.281 -4.281 -5.061) 7.891 14.932 ( 2.981 -2.981 3.293) 5.349 15.243 ( 14.521 -14.521 -3.663) 20.860 15.436 ( 1.716 -1.716 -0.258) 2.440 15.878 ( 0.523 -0.523 0.204) 0.768 23.489 ( -9.842 9.842 0.633) 13.933 23.636 ( -15.761 15.761 -0.051) 22.290 ======================= Grid point 53 (28/84) ======================= q-point: ( 0.08 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.488 ( -0.000 30.338 -0.000) 30.338 1.494 ( -0.000 34.635 -0.000) 34.635 2.682 ( -0.000 40.353 -0.000) 40.353 2.684 ( -0.000 8.466 -0.000) 8.466 2.820 ( -0.000 7.587 -0.000) 7.587 2.849 ( -0.000 3.885 -0.000) 3.885 3.057 ( -0.000 13.781 -0.000) 13.781 3.782 ( -0.000 20.734 -0.000) 20.734 4.252 ( 0.000 -10.339 0.000) 10.339 4.932 ( 0.000 -0.423 0.000) 0.423 4.940 ( 0.000 -3.340 0.000) 3.340 5.148 ( 0.000 -4.821 0.000) 4.821 5.470 ( -0.000 8.123 -0.000) 8.123 5.827 ( -0.000 28.144 -0.000) 28.144 5.913 ( -0.000 22.256 -0.000) 22.256 6.023 ( 0.000 -7.399 0.000) 7.399 6.491 ( -0.000 16.080 -0.000) 16.080 7.124 ( -0.000 28.630 -0.000) 28.630 7.163 ( -0.000 10.427 -0.000) 10.427 7.188 ( 0.000 -1.053 0.000) 1.053 7.662 ( 0.000 -8.686 0.000) 8.686 7.694 ( -0.000 15.475 -0.000) 15.475 7.917 ( -0.000 80.936 -0.000) 80.936 8.632 ( -0.000 4.257 -0.000) 4.257 8.939 ( -0.000 27.325 -0.000) 27.325 9.585 ( -0.000 20.496 -0.000) 20.496 10.058 ( -0.000 32.992 -0.000) 32.992 13.555 ( -0.000 11.531 -0.000) 11.531 14.322 ( -0.000 2.070 -0.000) 2.070 14.578 ( 0.000 -2.612 0.000) 2.612 15.672 ( 0.000 -7.560 0.000) 7.560 15.725 ( 0.000 -7.525 0.000) 7.525 16.106 ( 0.000 -6.764 0.000) 6.764 17.608 ( 0.000 -34.559 0.000) 34.559 21.337 ( -0.000 35.004 -0.000) 35.004 22.653 ( -0.000 9.999 -0.000) 9.999 ======================= Grid point 54 (29/84) ======================= q-point: ( 0.08 -0.08 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.165 ( 5.861 22.797 -0.000) 23.538 2.211 ( 14.625 19.907 -0.000) 24.701 2.653 ( -4.053 1.380 -0.000) 4.282 3.033 ( 9.499 2.255 0.000) 9.763 3.056 ( 14.800 6.916 0.000) 16.337 3.263 ( -0.217 5.591 -0.000) 5.595 3.489 ( -4.187 23.909 -0.000) 24.273 3.934 ( -6.124 -3.649 -0.000) 7.129 4.473 ( 18.473 15.484 0.000) 24.104 4.806 ( 2.128 5.753 -0.000) 6.134 5.343 ( 21.063 -0.726 0.000) 21.075 5.402 ( 2.792 -38.485 0.000) 38.586 5.646 ( 17.528 3.778 0.000) 17.931 5.746 ( 52.796 -0.953 0.000) 52.804 6.159 ( 9.177 17.139 -0.000) 19.442 6.639 ( 14.415 9.664 0.000) 17.355 7.019 ( -28.390 12.852 -0.000) 31.164 7.148 ( -9.725 8.493 -0.000) 12.911 7.153 ( -4.387 21.730 -0.000) 22.168 7.347 ( -10.699 12.940 -0.000) 16.790 8.260 ( 28.374 38.177 -0.000) 47.567 8.371 ( 18.621 38.139 -0.000) 42.442 8.881 ( 11.976 8.175 0.000) 14.500 8.942 ( 9.525 11.871 -0.000) 15.219 9.754 ( 2.534 37.656 -0.000) 37.741 10.528 ( 11.038 68.437 -0.000) 69.321 10.794 ( 8.545 29.900 -0.000) 31.097 13.700 ( -3.083 3.831 -0.000) 4.918 14.451 ( -1.595 13.917 -0.000) 14.008 14.528 ( -2.385 -0.070 -0.000) 2.386 15.444 ( -5.846 -7.983 0.000) 9.895 15.586 ( 1.077 -7.784 0.000) 7.858 15.950 ( 0.358 -8.532 0.000) 8.539 16.805 ( -12.394 -30.696 0.000) 33.103 22.146 ( 12.250 30.576 -0.000) 32.939 22.846 ( 4.988 4.210 0.000) 6.527 ======================= Grid point 55 (30/84) ======================= q-point: ( 0.08 -0.08 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.514 ( 0.035 7.462 -0.000) 7.462 2.727 ( 6.379 10.005 -0.000) 11.866 2.746 ( 3.980 8.213 -0.000) 9.127 3.257 ( 9.229 0.109 0.000) 9.230 3.281 ( 0.923 2.279 -0.000) 2.459 3.390 ( 7.510 2.015 0.000) 7.776 3.577 ( -8.710 4.022 -0.000) 9.593 4.004 ( 6.403 5.609 0.000) 8.512 4.470 ( 0.913 -36.997 0.000) 37.008 4.841 ( 4.827 2.433 0.000) 5.406 5.406 ( -4.320 0.029 -0.000) 4.320 5.507 ( 25.160 9.698 0.000) 26.965 6.041 ( 4.164 7.363 -0.000) 8.459 6.376 ( -41.509 3.875 -0.000) 41.689 6.633 ( -22.040 6.929 -0.000) 23.103 6.714 ( -17.669 6.627 -0.000) 18.871 7.035 ( 8.108 3.274 0.000) 8.744 7.217 ( 26.914 16.496 0.000) 31.568 7.528 ( 72.432 -0.507 0.000) 72.434 8.150 ( 47.394 13.337 0.000) 49.234 9.217 ( 17.665 6.571 0.000) 18.847 9.301 ( 17.960 2.952 0.000) 18.201 9.671 ( 27.730 39.476 -0.000) 48.242 9.775 ( 31.220 40.260 -0.000) 50.947 10.435 ( 1.825 30.111 -0.000) 30.166 11.508 ( 7.688 25.223 -0.000) 26.369 12.116 ( 10.195 61.534 -0.000) 62.373 13.567 ( -5.413 -7.736 0.000) 9.442 14.448 ( -6.276 -0.648 -0.000) 6.310 14.754 ( -5.501 20.253 -0.000) 20.987 15.173 ( -6.388 -6.096 -0.000) 8.829 15.470 ( 0.189 -4.975 0.000) 4.979 15.818 ( 2.438 -7.077 0.000) 7.485 15.990 ( -15.820 -22.156 0.000) 27.225 22.936 ( 16.307 19.957 -0.000) 25.772 23.044 ( 10.385 1.511 0.000) 10.495 ======================= Grid point 56 (31/84) ======================= q-point: ( 0.08 -0.08 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.649 ( 3.931 6.347 -0.000) 7.465 2.832 ( -2.870 -10.671 0.000) 11.050 2.979 ( 5.483 4.908 0.000) 7.359 3.320 ( 3.318 -2.538 0.000) 4.177 3.357 ( 3.816 -0.872 0.000) 3.914 3.496 ( -5.109 2.995 -0.000) 5.922 3.504 ( 2.231 0.440 0.000) 2.274 3.983 ( 3.606 -12.587 0.000) 13.093 4.250 ( 6.006 5.191 0.000) 7.938 4.825 ( -4.242 -3.892 -0.000) 5.757 5.247 ( -8.725 -3.338 -0.000) 9.342 5.588 ( -38.252 2.378 -0.000) 38.326 5.933 ( -47.714 0.979 -0.000) 47.724 5.961 ( -41.147 2.798 -0.000) 41.242 6.239 ( 7.089 -2.450 0.000) 7.501 6.259 ( 19.706 -0.528 0.000) 19.713 7.032 ( -3.440 -3.612 0.000) 4.987 7.800 ( 0.039 12.346 -0.000) 12.346 9.106 ( 63.907 3.617 0.000) 64.009 9.573 ( 28.019 3.580 0.000) 28.247 9.879 ( 74.871 9.048 0.000) 75.415 9.980 ( 49.340 6.378 0.000) 49.750 10.759 ( 11.115 24.129 -0.000) 26.566 11.137 ( 34.852 28.125 0.000) 44.785 11.138 ( 20.061 24.323 -0.000) 31.529 12.080 ( 4.913 20.117 -0.000) 20.708 13.209 ( 1.609 34.799 -0.000) 34.836 13.225 ( -7.057 -13.290 0.000) 15.048 14.238 ( -11.680 -0.813 -0.000) 11.708 14.842 ( -12.206 0.287 -0.000) 12.209 14.983 ( -7.076 0.076 -0.000) 7.077 15.393 ( 0.086 -3.312 0.000) 3.313 15.400 ( -14.417 -1.989 -0.000) 14.553 15.780 ( 4.218 -4.557 0.000) 6.210 23.342 ( 15.526 2.659 0.000) 15.752 23.571 ( 17.245 10.785 0.000) 20.340 ======================= Grid point 57 (32/84) ======================= q-point: ( 0.08 -0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.339 ( -12.377 -12.612 0.000) 17.671 2.942 ( 8.687 8.495 0.000) 12.150 3.164 ( 4.892 3.635 0.000) 6.095 3.315 ( -18.164 -0.035 -0.000) 18.164 3.358 ( 2.981 -5.897 0.000) 6.608 3.407 ( -0.128 3.094 -0.000) 3.097 3.534 ( -0.802 1.720 -0.000) 1.898 3.951 ( 0.472 -0.704 0.000) 0.848 4.407 ( -0.909 2.311 -0.000) 2.483 4.619 ( -4.346 -2.705 -0.000) 5.119 4.691 ( -46.550 -5.264 -0.000) 46.847 4.803 ( -49.999 -5.534 -0.000) 50.304 5.105 ( -15.120 -3.141 -0.000) 15.443 5.122 ( -22.096 -0.165 -0.000) 22.096 6.299 ( 6.326 -7.600 0.000) 9.888 6.706 ( 15.315 2.761 0.000) 15.562 6.841 ( -7.245 -2.065 -0.000) 7.534 7.873 ( -2.603 0.325 -0.000) 2.623 9.965 ( 14.747 1.399 0.000) 14.814 10.068 ( 32.012 6.682 0.000) 32.702 11.142 ( 5.425 9.672 -0.000) 11.089 11.453 ( 63.506 9.135 0.000) 64.160 11.619 ( 69.805 6.677 0.000) 70.124 11.985 ( 30.110 5.020 0.000) 30.526 12.169 ( 29.439 10.121 0.000) 31.130 12.530 ( 11.029 11.388 -0.000) 15.853 12.819 ( -4.262 -13.484 0.000) 14.142 13.451 ( -10.419 1.623 -0.000) 10.545 14.124 ( -11.130 12.166 -0.000) 16.489 14.408 ( -11.542 -11.959 0.000) 16.620 14.835 ( -11.676 1.831 -0.000) 11.818 15.199 ( -16.840 4.608 -0.000) 17.459 15.344 ( 0.855 -2.132 0.000) 2.297 15.783 ( 3.060 -2.447 0.000) 3.918 23.721 ( 16.046 2.355 0.000) 16.218 24.039 ( 15.579 3.400 0.000) 15.946 ======================= Grid point 58 (33/84) ======================= q-point: (-0.92 -0.08 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.102 ( -18.196 20.341 -0.000) 27.292 2.788 ( -28.778 2.378 -0.000) 28.876 3.106 ( -12.091 4.476 -0.000) 12.893 3.321 ( 3.050 2.854 0.000) 4.177 3.331 ( 7.019 -2.344 0.000) 7.400 3.424 ( -0.990 -0.678 -0.000) 1.200 3.539 ( -4.883 5.223 -0.000) 7.150 3.719 ( -30.970 5.793 -0.000) 31.508 3.782 ( -36.676 12.326 -0.000) 38.692 3.996 ( -4.707 -1.837 -0.000) 5.053 4.531 ( 0.498 2.730 -0.000) 2.775 4.617 ( 3.747 -0.600 0.000) 3.794 4.852 ( -6.444 -1.208 -0.000) 6.556 4.886 ( -4.892 -1.275 -0.000) 5.056 6.195 ( 4.113 -9.912 0.000) 10.732 6.743 ( -3.363 1.986 -0.000) 3.906 6.950 ( 3.845 2.668 0.000) 4.680 7.799 ( 2.409 -5.617 0.000) 6.112 10.211 ( 10.289 -2.939 0.000) 10.700 10.743 ( 22.090 5.826 0.000) 22.845 11.182 ( -2.866 -5.490 0.000) 6.193 12.380 ( 7.479 -4.318 0.000) 8.636 12.426 ( 26.590 -16.415 0.000) 31.249 12.465 ( 0.077 -0.891 0.000) 0.894 12.737 ( 45.585 1.737 0.000) 45.618 12.843 ( 24.021 -10.939 0.000) 26.395 13.228 ( -9.337 0.703 -0.000) 9.364 13.256 ( 46.776 -3.352 0.000) 46.895 14.034 ( -15.471 3.307 -0.000) 15.821 14.047 ( -3.369 -10.300 0.000) 10.837 14.624 ( -9.994 2.586 -0.000) 10.323 14.847 ( -17.472 -1.126 -0.000) 17.508 15.343 ( -0.797 1.304 -0.000) 1.528 15.799 ( -1.571 2.196 -0.000) 2.700 23.996 ( 10.636 -2.817 0.000) 11.002 24.300 ( 10.741 -3.824 0.000) 11.401 ======================= Grid point 68 (34/84) ======================= q-point: (-0.40 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.465 ( -0.000 -10.337 3.196) 10.820 2.521 ( 0.000 -17.639 -3.607) 18.004 2.820 ( 0.000 -6.121 -3.187) 6.901 2.844 ( -0.000 -8.797 4.602) 9.928 3.110 ( 0.000 -2.523 -2.922) 3.861 3.433 ( 0.000 -5.403 -3.551) 6.466 3.822 ( -0.000 0.623 8.235) 8.258 4.366 ( 0.000 -13.450 -18.422) 22.809 4.546 ( 0.000 27.655 -5.530) 28.203 4.606 ( 0.000 -7.139 -1.948) 7.400 4.755 ( -0.000 5.306 -0.035) 5.306 4.874 ( -0.000 15.565 5.133) 16.390 4.995 ( 0.000 -0.318 -7.015) 7.023 5.649 ( -0.000 -8.402 1.462) 8.528 6.343 ( -0.000 -2.258 13.377) 13.566 6.448 ( -0.000 -11.346 11.548) 16.189 7.226 ( -0.000 -19.083 10.734) 21.895 7.521 ( -0.000 -3.940 0.287) 3.950 7.703 ( -0.000 -23.399 2.494) 23.532 8.046 ( 0.000 -20.549 -0.304) 20.551 8.491 ( 0.000 -24.917 -6.102) 25.653 8.761 ( -0.000 -35.795 2.171) 35.860 8.947 ( 0.000 -15.215 0.411) 15.220 9.145 ( 0.000 -8.101 0.077) 8.102 10.606 ( 0.000 -34.801 -14.299) 37.624 11.361 ( 0.000 -34.630 -0.626) 34.636 12.030 ( 0.000 -61.560 -9.015) 62.217 13.661 ( -0.000 -0.852 1.452) 1.684 14.353 ( -0.000 -2.720 11.058) 11.388 15.072 ( 0.000 -12.926 -8.262) 15.341 15.313 ( -0.000 12.143 0.121) 12.143 15.413 ( -0.000 -0.622 3.436) 3.492 15.747 ( -0.000 10.525 -0.124) 10.525 16.241 ( -0.000 24.931 6.476) 25.758 22.609 ( 0.000 -21.075 -2.221) 21.192 22.790 ( -0.000 -1.794 1.776) 2.524 ======================= Grid point 69 (35/84) ======================= q-point: (-0.40 -0.10 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.230 ( 3.843 -14.459 -3.853) 15.450 2.303 ( 13.220 -18.030 -6.566) 23.301 2.666 ( -3.176 -3.550 -0.797) 4.830 2.813 ( 12.208 -7.426 9.508) 17.164 3.190 ( 8.548 -4.754 -3.780) 10.486 3.319 ( 2.823 -4.813 -4.178) 6.971 3.629 ( -3.551 -13.725 -4.088) 14.755 3.982 ( -7.564 -2.635 -8.734) 11.851 4.566 ( 19.105 -15.506 -6.360) 25.414 4.749 ( 2.065 -0.613 3.650) 4.238 5.368 ( 14.992 14.276 1.362) 20.746 5.402 ( 11.580 -4.572 -3.792) 13.014 5.665 ( 17.008 18.987 -1.068) 25.513 5.752 ( 42.938 -0.554 0.922) 42.952 6.046 ( 13.921 -15.790 8.077) 22.547 6.460 ( 12.870 -11.098 15.907) 23.277 6.747 ( 6.499 -26.737 19.794) 33.895 6.954 ( -20.332 -16.843 5.046) 26.880 7.222 ( -22.766 0.113 -1.080) 22.792 7.333 ( -13.055 -11.650 -4.955) 18.185 8.258 ( 25.629 -42.175 -1.196) 49.366 8.365 ( 20.836 -37.389 0.654) 42.807 8.861 ( 9.526 -9.280 -1.680) 13.404 9.053 ( 14.757 -17.048 1.418) 22.592 9.778 ( 3.897 -49.822 -2.707) 50.048 10.604 ( 14.724 -52.580 -4.584) 54.794 10.993 ( 6.144 -41.479 -12.762) 43.831 13.537 ( -2.133 -7.464 9.880) 12.565 14.319 ( -2.487 2.287 1.850) 3.852 14.845 ( -4.038 -3.952 -14.445) 15.511 15.410 ( -6.271 8.046 3.281) 10.715 15.573 ( 1.168 8.643 0.859) 8.764 15.954 ( 0.486 8.519 -0.266) 8.537 16.678 ( -12.145 29.573 8.256) 33.019 22.221 ( 11.376 -27.754 -5.570) 30.508 22.736 ( 6.960 -10.760 7.634) 14.917 ======================= Grid point 70 (36/84) ======================= q-point: (-0.40 -0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.105 ( 12.571 -12.571 -8.164) 19.563 2.284 ( 14.774 -14.774 -7.513) 22.203 2.596 ( 0.081 -0.081 0.314) 0.334 2.886 ( 9.720 -9.720 11.369) 17.839 3.184 ( 6.506 -6.506 -1.547) 9.330 3.351 ( 6.451 -6.451 -5.228) 10.515 3.417 ( 11.359 -11.359 -13.395) 20.916 3.901 ( -2.824 2.824 -1.860) 4.405 4.685 ( 25.727 -25.727 -7.163) 37.082 4.703 ( 1.843 -1.843 -2.364) 3.518 5.377 ( 6.079 -6.079 9.443) 12.770 5.382 ( 4.101 -4.101 1.717) 6.049 5.989 ( 15.189 -15.189 17.553) 27.740 6.270 ( -8.040 8.040 -6.615) 13.154 6.310 ( -7.164 7.164 5.069) 11.328 6.420 ( 9.709 -9.709 19.571) 23.907 6.630 ( 2.632 -2.632 1.085) 3.877 6.869 ( -6.308 6.308 -0.562) 8.939 7.187 ( 36.905 -36.905 0.230) 52.192 7.374 ( 28.765 -28.765 -1.181) 40.697 7.613 ( 28.286 -28.286 3.164) 40.128 7.932 ( 28.872 -28.872 2.739) 40.923 8.884 ( 12.768 -12.768 -1.005) 18.085 9.022 ( 37.495 -37.495 -1.830) 53.057 9.232 ( 17.640 -17.640 6.686) 25.828 10.229 ( 35.317 -35.317 -14.378) 51.974 10.629 ( 21.052 -21.052 -3.267) 29.951 13.417 ( 1.396 -1.396 7.779) 8.025 14.322 ( -3.677 3.677 -1.821) 5.509 14.769 ( -3.917 3.917 -15.125) 16.107 15.430 ( -8.281 8.281 3.185) 12.137 15.678 ( -3.978 3.978 0.272) 5.632 16.052 ( -3.709 3.709 -0.340) 5.256 16.861 ( -24.999 24.999 8.897) 36.457 22.044 ( 23.906 -23.906 -7.220) 34.571 22.684 ( 13.557 -13.557 11.232) 22.220 ======================= Grid point 75 (37/84) ======================= q-point: ( 0.60 -0.10 -0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.603 ( 10.590 -11.962 1.694) 16.066 2.804 ( -2.872 9.944 2.208) 10.583 3.075 ( -2.245 5.675 1.273) 6.234 3.209 ( 2.707 3.294 -2.944) 5.181 3.317 ( -0.831 5.482 -0.777) 5.599 3.505 ( -0.905 -0.934 0.157) 1.310 3.714 ( -1.434 -7.430 3.148) 8.196 3.909 ( 3.230 7.352 2.358) 8.370 4.334 ( -3.137 2.931 1.820) 4.663 4.630 ( 2.604 1.461 -4.134) 5.100 5.226 ( 0.683 -28.699 -1.459) 28.744 5.614 ( 0.059 -7.245 0.395) 7.256 5.847 ( 0.499 -34.782 -1.859) 34.835 5.964 ( -2.989 -40.336 -2.188) 40.506 6.010 ( 1.322 -42.219 2.551) 42.316 6.658 ( -1.152 21.605 -1.999) 21.728 6.832 ( -0.378 -4.914 -2.487) 5.521 7.792 ( -5.305 -3.847 -1.333) 6.687 9.239 ( -0.599 72.668 1.734) 72.691 9.591 ( -1.665 31.089 -0.593) 31.139 9.991 ( -2.564 80.097 0.243) 80.139 10.193 ( -0.666 44.891 1.143) 44.910 11.144 ( -7.141 12.246 4.404) 14.844 11.479 ( -9.594 18.870 0.558) 21.176 11.501 ( -8.455 31.527 0.099) 32.641 12.493 ( -17.248 0.760 1.979) 17.378 12.855 ( 13.097 -5.021 -3.247) 14.398 13.884 ( -1.437 -11.550 10.690) 15.803 14.009 ( -10.195 -7.011 -10.739) 16.383 14.689 ( 6.342 -9.202 -1.916) 11.339 15.134 ( -2.260 -12.792 2.563) 13.241 15.275 ( 2.324 2.205 -1.911) 3.730 15.481 ( -7.311 -12.277 -1.224) 14.342 15.702 ( 3.976 4.750 0.713) 6.235 23.384 ( -0.621 17.909 0.361) 17.924 23.708 ( -3.535 16.989 -0.132) 17.354 ======================= Grid point 76 (38/84) ======================= q-point: ( 0.60 -0.10 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.792 ( 20.144 -2.863 3.231) 20.601 2.890 ( -5.980 8.517 6.620) 12.334 3.097 ( -4.575 0.290 1.645) 4.870 3.341 ( 2.526 -0.654 -0.936) 2.772 3.365 ( 0.660 0.312 0.712) 1.020 3.414 ( 3.473 -8.300 -0.974) 9.050 3.555 ( -2.509 -1.405 4.745) 5.549 4.138 ( 9.476 3.925 1.372) 10.348 4.319 ( -2.880 2.067 1.681) 3.924 4.582 ( 1.526 -27.316 0.264) 27.360 4.721 ( 3.601 -2.727 -5.074) 6.793 4.964 ( 14.085 -44.112 0.328) 46.307 5.038 ( 15.549 -41.947 -0.461) 44.738 5.705 ( 1.461 1.315 -4.806) 5.193 5.791 ( -2.538 -2.416 -4.417) 5.638 6.693 ( 0.612 -5.413 -11.649) 12.860 7.088 ( -1.009 19.919 8.356) 21.624 7.532 ( -12.483 -2.712 -10.016) 16.233 9.872 ( -6.407 14.204 0.338) 15.586 10.237 ( 2.277 32.228 11.506) 34.296 10.847 ( -21.039 2.103 2.374) 21.277 11.232 ( -16.185 49.940 5.011) 52.736 11.384 ( -18.128 61.442 0.324) 64.062 11.714 ( -23.044 37.885 -1.310) 44.362 11.810 ( -28.048 31.910 0.938) 42.494 12.277 ( -15.215 15.627 1.119) 21.839 12.916 ( 1.465 -5.390 -5.596) 7.907 13.501 ( -18.414 -1.806 12.104) 22.110 13.772 ( 8.270 -13.401 -9.675) 18.482 14.562 ( 1.301 -10.638 -6.840) 12.714 14.886 ( 3.479 -11.895 4.580) 13.213 15.068 ( -0.124 -10.903 -2.720) 11.238 15.392 ( 2.627 -0.091 -0.238) 2.640 15.846 ( 2.676 1.706 0.144) 3.177 23.647 ( -6.016 13.603 0.642) 14.888 23.898 ( -10.388 15.510 -0.243) 18.669 ======================= Grid point 81 (39/84) ======================= q-point: ( 0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.027 ( -0.000 24.573 -0.000) 24.573 2.102 ( -0.000 26.355 -0.000) 26.355 2.728 ( 0.000 -0.439 0.000) 0.439 2.861 ( -0.000 9.121 -0.000) 9.121 2.905 ( -0.000 2.068 -0.000) 2.068 3.265 ( -0.000 7.995 -0.000) 7.995 3.584 ( -0.000 35.313 -0.000) 35.313 4.068 ( 0.000 -8.201 0.000) 8.201 4.212 ( -0.000 21.342 -0.000) 21.342 4.855 ( 0.000 -5.152 0.000) 5.152 4.898 ( 0.000 -4.207 0.000) 4.207 5.033 ( 0.000 -6.617 0.000) 6.617 5.392 ( 0.000 -39.571 0.000) 39.571 5.560 ( -0.000 3.263 -0.000) 3.263 6.312 ( -0.000 12.514 -0.000) 12.514 6.328 ( -0.000 20.593 -0.000) 20.593 7.110 ( -0.000 31.370 -0.000) 31.370 7.313 ( -0.000 15.597 -0.000) 15.597 7.531 ( -0.000 24.570 -0.000) 24.570 7.573 ( 0.000 -1.126 0.000) 1.126 7.771 ( -0.000 35.026 -0.000) 35.026 8.133 ( -0.000 28.989 -0.000) 28.989 8.740 ( -0.000 7.001 -0.000) 7.001 8.852 ( -0.000 14.993 -0.000) 14.993 9.728 ( -0.000 41.880 -0.000) 41.880 10.422 ( -0.000 69.197 -0.000) 69.197 10.706 ( -0.000 32.532 -0.000) 32.532 13.734 ( -0.000 3.855 -0.000) 3.855 14.470 ( -0.000 15.064 -0.000) 15.064 14.553 ( -0.000 0.220 -0.000) 0.220 15.533 ( 0.000 -6.037 0.000) 6.037 15.544 ( 0.000 -10.607 0.000) 10.607 15.945 ( 0.000 -9.382 0.000) 9.382 16.933 ( 0.000 -32.654 0.000) 32.654 22.020 ( -0.000 32.522 -0.000) 32.522 22.795 ( -0.000 4.021 -0.000) 4.021 ======================= Grid point 82 (40/84) ======================= q-point: ( 0.12 -0.12 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.516 ( -0.050 12.339 -0.000) 12.339 2.573 ( 8.432 16.447 -0.000) 18.483 2.725 ( -1.474 5.434 -0.000) 5.631 3.064 ( 9.560 1.111 0.000) 9.624 3.170 ( 10.271 4.578 0.000) 11.245 3.346 ( -3.318 3.292 -0.000) 4.674 3.811 ( -15.790 8.724 -0.000) 18.039 3.917 ( 1.290 2.022 -0.000) 2.399 4.459 ( -0.096 -35.804 0.000) 35.804 4.697 ( 9.021 8.893 0.000) 12.668 5.095 ( 13.445 1.807 0.000) 13.566 5.318 ( 31.520 -1.737 0.000) 31.568 5.686 ( 17.152 1.526 0.000) 17.219 5.795 ( 68.338 6.794 0.000) 68.674 6.389 ( 9.703 4.128 0.000) 10.545 6.774 ( 9.592 5.556 0.000) 11.085 7.153 ( -33.392 1.188 -0.000) 33.413 7.411 ( -21.337 14.024 -0.000) 25.533 7.412 ( -24.607 17.060 -0.000) 29.943 7.842 ( -3.906 25.156 -0.000) 25.457 8.821 ( 23.433 12.555 0.000) 26.585 9.041 ( 10.024 5.132 0.000) 11.262 9.130 ( 24.113 33.211 -0.000) 41.042 9.208 ( 23.659 28.879 -0.000) 37.333 10.426 ( -0.204 31.552 -0.000) 31.553 11.385 ( 4.560 29.567 -0.000) 29.917 11.958 ( 5.605 69.212 -0.000) 69.439 13.651 ( -2.986 -7.915 0.000) 8.460 14.545 ( -3.379 1.349 -0.000) 3.639 14.854 ( -4.071 23.941 -0.000) 24.285 15.276 ( -3.816 -9.280 0.000) 10.034 15.461 ( 0.595 -3.736 0.000) 3.783 15.769 ( 2.173 -9.469 0.000) 9.715 16.248 ( -9.533 -25.135 0.000) 26.882 22.674 ( 9.535 22.286 -0.000) 24.240 22.877 ( 6.100 -0.844 0.000) 6.158 ======================= Grid point 83 (41/84) ======================= q-point: ( 0.12 -0.12 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.615 ( -0.443 3.304 -0.000) 3.334 2.845 ( 1.788 1.771 0.000) 2.516 2.908 ( 1.717 5.860 -0.000) 6.106 3.216 ( 6.370 -4.018 0.000) 7.531 3.289 ( 2.915 -1.649 0.000) 3.349 3.444 ( 3.343 3.584 -0.000) 4.901 3.597 ( -5.280 -2.757 -0.000) 5.957 3.928 ( 0.463 -12.694 0.000) 12.702 4.122 ( 6.641 6.188 0.000) 9.077 4.858 ( -0.051 -1.435 0.000) 1.436 5.409 ( -7.144 0.159 -0.000) 7.146 5.634 ( 30.552 3.805 0.000) 30.788 6.081 ( 9.717 -1.929 0.000) 9.906 6.424 ( -41.202 1.572 -0.000) 41.232 6.820 ( -31.781 9.215 -0.000) 33.091 6.892 ( -39.981 9.449 -0.000) 41.082 7.062 ( -4.033 0.044 -0.000) 4.034 7.517 ( 49.888 13.646 0.000) 51.721 7.517 ( 80.305 -0.517 0.000) 80.307 8.328 ( 36.110 4.531 0.000) 36.393 9.302 ( 18.375 2.703 0.000) 18.573 9.349 ( 20.559 2.527 0.000) 20.713 10.318 ( 28.391 25.793 0.000) 38.358 10.445 ( 34.871 26.442 0.000) 43.763 10.990 ( 0.638 25.135 -0.000) 25.143 12.002 ( 3.307 24.327 -0.000) 24.551 13.168 ( 2.264 42.496 -0.000) 42.557 13.346 ( -5.093 -14.088 0.000) 14.980 14.442 ( -8.747 0.819 -0.000) 8.785 15.059 ( -9.568 3.917 -0.000) 10.339 15.080 ( -2.441 -3.177 0.000) 4.007 15.408 ( -1.804 -1.024 -0.000) 2.075 15.666 ( -7.698 -8.125 0.000) 11.193 15.694 ( -0.099 -3.414 0.000) 3.416 23.049 ( 13.500 -0.570 0.000) 13.512 23.248 ( 14.664 11.558 0.000) 18.672 ======================= Grid point 84 (42/84) ======================= q-point: ( 0.12 -0.12 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.575 ( -11.555 -8.411 -0.000) 14.292 2.773 ( 7.799 5.742 0.000) 9.685 3.051 ( 5.218 2.564 0.000) 5.813 3.288 ( 3.517 -5.184 0.000) 6.264 3.314 ( 6.726 -0.214 0.000) 6.729 3.535 ( 0.672 1.988 -0.000) 2.099 3.562 ( -5.742 3.505 -0.000) 6.727 3.901 ( 3.932 1.593 0.000) 4.242 4.347 ( 4.608 4.715 -0.000) 6.593 4.717 ( -4.109 -6.954 0.000) 8.077 5.189 ( -12.228 -2.438 -0.000) 12.468 5.632 ( -39.917 1.997 -0.000) 39.967 5.922 ( -52.065 -1.846 -0.000) 52.097 5.974 ( -53.442 -1.038 -0.000) 53.452 6.178 ( 2.986 -4.121 0.000) 5.089 6.292 ( 25.237 3.380 0.000) 25.462 6.950 ( -3.391 -4.662 0.000) 5.765 7.952 ( -4.469 2.595 -0.000) 5.168 9.179 ( 67.565 3.706 0.000) 67.666 9.610 ( 28.052 0.302 0.000) 28.054 9.995 ( 81.959 2.906 0.000) 82.010 10.080 ( 51.710 3.786 0.000) 51.849 11.130 ( 11.713 13.087 -0.000) 17.563 11.484 ( 16.080 10.045 0.000) 18.959 11.500 ( 35.506 8.824 0.000) 36.586 12.462 ( 0.954 17.686 -0.000) 17.712 12.927 ( -5.748 -16.261 0.000) 17.247 13.624 ( -6.970 8.234 -0.000) 10.788 14.341 ( -10.676 10.908 -0.000) 15.263 14.642 ( -11.736 -16.068 0.000) 19.897 15.030 ( -6.604 3.942 -0.000) 7.691 15.332 ( -0.814 -2.926 0.000) 3.038 15.509 ( -14.338 6.332 -0.000) 15.674 15.692 ( 5.720 -3.530 0.000) 6.722 23.378 ( 17.987 1.137 0.000) 18.023 23.710 ( 16.990 3.369 0.000) 17.321 ======================= Grid point 85 (43/84) ======================= q-point: (-0.88 -0.12 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.389 ( -12.580 17.044 -0.000) 21.184 3.075 ( 10.365 3.250 0.000) 10.862 3.197 ( 3.680 -0.824 0.000) 3.771 3.238 ( 2.141 -4.593 0.000) 5.067 3.346 ( -11.410 2.946 -0.000) 11.784 3.439 ( -4.426 0.651 -0.000) 4.473 3.566 ( -0.429 1.280 -0.000) 1.350 3.966 ( -3.303 2.200 -0.000) 3.968 4.470 ( -5.197 4.567 -0.000) 6.919 4.551 ( 1.709 -3.752 0.000) 4.123 4.684 ( -41.827 3.875 -0.000) 42.006 4.796 ( -51.047 4.728 -0.000) 51.265 5.055 ( -16.515 -1.553 -0.000) 16.588 5.119 ( -24.259 -0.113 -0.000) 24.259 6.120 ( 3.793 -9.685 0.000) 10.401 6.768 ( 15.304 3.709 0.000) 15.747 6.804 ( -2.759 -2.274 -0.000) 3.575 7.798 ( -2.729 -8.059 0.000) 8.509 9.959 ( 14.936 -2.042 0.000) 15.075 10.205 ( 32.733 7.100 0.000) 33.494 11.170 ( 18.740 -6.710 0.000) 19.905 11.540 ( 46.754 -1.461 0.000) 46.777 11.624 ( 70.735 -6.407 0.000) 71.024 11.970 ( 29.679 -6.317 0.000) 30.344 12.178 ( 32.233 -8.868 0.000) 33.431 12.551 ( 4.189 -13.115 0.000) 13.768 12.745 ( -0.463 9.592 -0.000) 9.603 13.463 ( -12.640 1.256 -0.000) 12.702 14.148 ( -6.550 -14.123 0.000) 15.568 14.318 ( -13.181 5.754 -0.000) 14.382 14.853 ( -12.545 0.569 -0.000) 12.558 15.185 ( -16.211 -5.968 -0.000) 17.275 15.338 ( 1.352 1.695 -0.000) 2.168 15.787 ( 2.691 2.676 0.000) 3.795 23.729 ( 15.900 -1.551 0.000) 15.975 24.035 ( 15.609 -3.758 0.000) 16.055 ======================= Grid point 87 (44/84) ======================= q-point: ( 0.12 0.88 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.648 ( -24.106 24.106 -0.000) 34.091 2.895 ( -12.750 12.750 -0.000) 18.031 3.196 ( 9.351 -9.351 0.000) 13.224 3.222 ( -4.750 4.750 -0.000) 6.718 3.373 ( -0.676 0.676 -0.000) 0.956 3.393 ( 0.448 -0.448 0.000) 0.634 3.585 ( 0.135 -0.135 0.000) 0.192 3.956 ( -1.030 1.030 -0.000) 1.456 4.117 ( -32.233 32.233 -0.000) 45.585 4.250 ( -31.220 31.220 -0.000) 44.152 4.569 ( -0.955 0.955 -0.000) 1.350 4.583 ( 2.800 -2.800 0.000) 3.960 4.870 ( -4.444 4.444 -0.000) 6.284 4.901 ( -3.124 3.124 -0.000) 4.418 6.035 ( 6.151 -6.151 0.000) 8.698 6.759 ( 0.215 -0.215 0.000) 0.304 6.985 ( 0.493 -0.493 0.000) 0.697 7.653 ( 8.022 -8.022 0.000) 11.344 10.098 ( 8.413 -8.413 0.000) 11.897 10.783 ( 8.634 -8.634 0.000) 12.210 10.994 ( 6.213 -6.213 0.000) 8.786 11.988 ( 27.055 -27.055 0.000) 38.262 12.220 ( 26.936 -26.936 0.000) 38.093 12.221 ( 10.705 -10.705 0.000) 15.140 12.485 ( 31.207 -31.207 0.000) 44.133 12.750 ( -2.690 2.690 -0.000) 3.804 12.903 ( 33.575 -33.575 0.000) 47.482 13.292 ( -7.307 7.307 -0.000) 10.334 13.883 ( 3.559 -3.559 0.000) 5.033 14.131 ( -8.573 8.573 -0.000) 12.124 14.735 ( -8.606 8.606 -0.000) 12.171 14.883 ( -5.684 5.684 -0.000) 8.038 15.376 ( -1.413 1.413 -0.000) 1.998 15.847 ( -1.630 1.630 -0.000) 2.305 23.880 ( 8.774 -8.774 0.000) 12.408 24.155 ( 10.589 -10.589 0.000) 14.975 ======================= Grid point 97 (45/84) ======================= q-point: (-0.37 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.132 ( 0.000 -21.379 -7.276) 22.583 2.197 ( 0.000 -17.019 -5.085) 17.763 2.652 ( -0.000 -10.356 8.745) 13.554 2.719 ( 0.000 -3.529 0.036) 3.530 3.075 ( 0.000 -1.397 -5.422) 5.599 3.295 ( 0.000 -8.096 -2.653) 8.519 3.710 ( 0.000 -19.848 -4.103) 20.268 4.118 ( 0.000 -3.952 -8.802) 9.649 4.313 ( 0.000 -20.349 -6.968) 21.509 4.821 ( -0.000 6.320 5.189) 8.177 4.856 ( -0.000 4.784 0.132) 4.785 5.067 ( 0.000 5.438 -3.020) 6.220 5.390 ( 0.000 11.328 -1.504) 11.427 5.624 ( 0.000 21.469 -2.552) 21.620 6.149 ( -0.000 -19.255 12.146) 22.766 6.204 ( -0.000 -13.918 11.643) 18.146 6.687 ( -0.000 -32.169 23.422) 39.793 7.263 ( -0.000 -19.374 2.681) 19.559 7.489 ( -0.000 -0.167 1.624) 1.633 7.624 ( 0.000 -20.537 -5.648) 21.300 7.836 ( 0.000 -36.310 -4.340) 36.569 8.086 ( -0.000 -30.760 3.272) 30.934 8.775 ( 0.000 -5.258 -2.108) 5.665 8.890 ( -0.000 -20.551 2.537) 20.707 9.739 ( 0.000 -54.178 -1.673) 54.204 10.452 ( 0.000 -58.689 -2.544) 58.744 10.932 ( 0.000 -42.569 -13.164) 44.558 13.561 ( -0.000 -7.619 10.185) 12.719 14.344 ( -0.000 2.079 1.319) 2.462 14.890 ( 0.000 -3.623 -15.327) 15.749 15.493 ( -0.000 7.014 3.716) 7.938 15.542 ( -0.000 10.592 0.144) 10.593 15.947 ( -0.000 9.403 -0.156) 9.405 16.803 ( -0.000 31.575 8.418) 32.678 22.105 ( 0.000 -29.472 -6.293) 30.136 22.663 ( -0.000 -11.863 9.070) 14.933 ======================= Grid point 98 (46/84) ======================= q-point: (-0.37 -0.13 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.877 ( 9.936 -20.271 -14.950) 27.077 1.948 ( 17.947 -18.114 -10.864) 27.718 2.608 ( 3.455 -4.709 6.426) 8.684 2.665 ( 8.495 -6.476 10.682) 15.106 3.053 ( 4.751 -10.892 -3.518) 12.392 3.187 ( 10.029 -26.993 -22.294) 36.418 3.212 ( 6.928 -6.156 -5.875) 10.973 4.022 ( -9.129 5.418 2.163) 10.834 4.161 ( 24.327 -23.344 -6.105) 34.264 4.714 ( -4.110 -2.253 -0.872) 4.768 5.313 ( 7.334 -5.473 2.077) 9.384 5.318 ( 2.709 -8.722 7.937) 12.100 5.604 ( 19.723 -15.745 15.241) 29.482 5.836 ( 45.242 -3.000 0.480) 45.344 6.098 ( 31.449 -22.362 8.093) 39.429 6.163 ( 9.554 -0.010 3.412) 10.144 6.400 ( 7.518 5.453 10.899) 14.319 6.708 ( -14.850 -7.480 4.345) 17.185 7.151 ( -5.749 -5.165 -3.584) 8.519 7.328 ( -20.375 10.124 1.404) 22.796 7.404 ( 9.270 -42.279 4.367) 43.503 7.626 ( 5.624 -37.819 -0.046) 38.235 8.294 ( 30.782 -54.187 1.023) 62.328 8.694 ( 5.558 -12.267 1.934) 13.605 8.963 ( 10.324 -25.260 5.871) 27.913 9.617 ( 26.594 -44.226 0.023) 51.606 10.302 ( 11.681 -31.912 -4.834) 34.325 13.433 ( -2.201 -1.484 5.014) 5.673 14.381 ( -2.135 3.257 -4.405) 5.880 14.886 ( -6.710 8.359 -18.966) 21.785 15.577 ( -6.266 8.535 2.130) 10.800 15.725 ( -0.797 6.389 0.298) 6.445 16.100 ( -1.188 6.051 -0.260) 6.172 17.289 ( -16.645 31.097 9.289) 36.474 21.635 ( 16.065 -30.777 -9.679) 36.041 22.423 ( 11.230 -20.471 18.633) 29.872 ======================= Grid point 104 (47/84) ======================= q-point: ( 0.63 -0.13 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.364 ( 14.660 -11.721 1.606) 18.838 3.017 ( -4.211 10.821 4.511) 12.457 3.173 ( -3.649 0.631 1.247) 3.907 3.261 ( 4.786 1.758 -3.247) 6.045 3.357 ( 0.828 -12.166 0.012) 12.194 3.402 ( -1.012 -1.229 0.527) 1.677 3.594 ( -1.105 -2.487 1.664) 3.190 4.032 ( 2.121 4.535 0.782) 5.067 4.375 ( -1.708 0.944 0.158) 1.958 4.545 ( 1.999 -34.269 -0.460) 34.330 4.637 ( 2.742 -11.161 -1.019) 11.538 4.824 ( 2.233 -38.389 0.896) 38.464 4.832 ( 5.129 -51.265 -1.382) 51.539 5.681 ( 0.686 0.425 -2.432) 2.562 5.824 ( -0.831 -2.564 -1.152) 2.931 6.688 ( 0.045 -8.372 -4.237) 9.383 7.095 ( -0.033 19.634 2.353) 19.775 7.706 ( -4.562 -4.537 -2.737) 6.992 9.958 ( -2.254 15.138 -0.048) 15.305 10.193 ( 1.510 32.100 4.083) 32.394 11.154 ( -8.860 0.922 1.010) 8.965 11.446 ( -5.165 67.436 2.412) 67.676 11.636 ( -6.783 68.534 0.381) 68.870 11.979 ( -5.874 30.130 -0.476) 30.701 12.173 ( -9.222 30.758 0.281) 32.112 12.535 ( -11.588 6.807 0.625) 13.454 12.767 ( 10.840 -2.249 -2.219) 11.291 13.620 ( 3.903 -14.275 1.210) 14.848 13.874 ( -11.626 -7.026 -1.268) 13.643 14.497 ( 4.174 -9.778 -1.735) 10.772 14.860 ( -1.147 -14.379 0.630) 14.439 15.167 ( -5.226 -15.197 -0.468) 16.077 15.343 ( 1.708 0.481 -0.198) 1.786 15.785 ( 2.563 2.884 0.111) 3.860 23.725 ( -1.959 15.974 0.266) 16.096 24.037 ( -3.573 15.592 -0.123) 15.997 ======================= Grid point 105 (48/84) ======================= q-point: ( 0.63 -0.13 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.719 ( 18.334 -18.334 10.310) 27.903 2.732 ( 17.180 -17.180 -5.257) 24.858 3.073 ( -8.665 8.665 7.515) 14.374 3.314 ( 2.791 -2.791 -0.380) 3.965 3.337 ( -1.648 1.648 1.377) 2.707 3.361 ( 2.028 -2.028 -2.508) 3.810 3.568 ( -1.381 1.381 3.422) 3.940 4.074 ( 22.146 -22.146 4.577) 31.652 4.207 ( 26.510 -26.510 4.258) 37.732 4.222 ( 2.782 -2.782 -18.947) 19.351 4.362 ( 18.251 -18.251 7.950) 27.008 4.371 ( -1.079 1.079 1.125) 1.896 4.741 ( -0.818 0.818 -1.732) 2.083 5.741 ( -0.046 0.046 27.362) 27.362 5.756 ( -0.381 0.381 -37.036) 37.040 6.587 ( 4.776 -4.776 -5.920) 8.981 7.383 ( -7.173 7.173 20.667) 23.022 7.514 ( -3.266 3.266 -22.163) 22.640 10.097 ( -8.611 8.611 -0.125) 12.179 10.706 ( -10.523 10.523 18.949) 24.094 10.865 ( -8.597 8.597 -5.273) 13.252 11.979 ( -28.337 28.337 0.489) 40.078 12.158 ( -11.322 11.322 3.804) 16.457 12.254 ( -27.733 27.733 -2.058) 39.274 12.521 ( -30.701 30.701 -2.041) 43.466 12.788 ( 5.772 -5.772 -4.026) 9.101 12.891 ( -33.513 33.513 0.761) 47.400 13.505 ( 4.285 -4.285 14.829) 16.019 13.534 ( 1.331 -1.331 -12.756) 12.894 14.380 ( 6.820 -6.820 -5.661) 11.183 14.681 ( 8.047 -8.047 2.589) 11.671 14.889 ( 6.325 -6.325 -1.029) 9.004 15.377 ( 1.471 -1.471 -0.092) 2.083 15.847 ( 1.578 -1.578 -0.007) 2.232 23.873 ( -8.970 8.970 0.461) 12.693 24.159 ( -10.518 10.518 -0.226) 14.876 ======================= Grid point 110 (49/84) ======================= q-point: ( 0.15 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.467 ( -0.000 19.929 -0.000) 19.929 2.516 ( -0.000 15.252 -0.000) 15.252 2.764 ( -0.000 3.821 -0.000) 3.821 2.941 ( -0.000 1.905 -0.000) 1.905 3.035 ( -0.000 8.269 -0.000) 8.269 3.396 ( -0.000 5.295 -0.000) 5.295 3.944 ( 0.000 -3.492 0.000) 3.492 4.101 ( -0.000 13.718 -0.000) 13.718 4.485 ( 0.000 -32.937 0.000) 32.937 4.575 ( -0.000 13.597 -0.000) 13.597 4.743 ( 0.000 -5.877 0.000) 5.877 4.909 ( 0.000 -4.243 0.000) 4.243 4.975 ( 0.000 -1.471 0.000) 1.471 5.629 ( -0.000 3.746 -0.000) 3.746 6.392 ( 0.000 -1.874 0.000) 1.874 6.620 ( -0.000 9.538 -0.000) 9.538 7.522 ( 0.000 -0.446 0.000) 0.446 7.608 ( -0.000 18.092 -0.000) 18.092 7.738 ( -0.000 23.917 -0.000) 23.917 8.090 ( -0.000 26.675 -0.000) 26.675 8.400 ( -0.000 24.732 -0.000) 24.732 8.788 ( -0.000 35.110 -0.000) 35.110 8.953 ( -0.000 16.669 -0.000) 16.669 8.979 ( -0.000 1.826 -0.000) 1.826 10.430 ( -0.000 31.967 -0.000) 31.967 11.338 ( -0.000 31.222 -0.000) 31.222 11.901 ( -0.000 71.667 -0.000) 71.667 13.681 ( 0.000 -8.124 0.000) 8.124 14.578 ( -0.000 1.950 -0.000) 1.950 14.897 ( -0.000 25.088 -0.000) 25.088 15.315 ( 0.000 -12.166 0.000) 12.166 15.453 ( 0.000 -1.597 0.000) 1.597 15.745 ( 0.000 -10.495 0.000) 10.495 16.345 ( 0.000 -26.300 0.000) 26.300 22.578 ( -0.000 23.265 -0.000) 23.265 22.815 ( 0.000 -1.654 0.000) 1.654 ======================= Grid point 111 (50/84) ======================= q-point: ( 0.15 -0.15 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.658 ( -3.566 2.809 -0.000) 4.540 2.813 ( 1.160 5.753 -0.000) 5.869 2.863 ( 2.451 8.811 -0.000) 9.146 3.087 ( 6.389 1.497 0.000) 6.562 3.231 ( 3.627 1.318 0.000) 3.859 3.410 ( -1.094 3.433 -0.000) 3.603 3.700 ( -4.638 -20.704 0.000) 21.217 4.007 ( 4.454 6.604 -0.000) 7.966 4.025 ( -11.936 -2.583 -0.000) 12.212 4.851 ( 0.755 5.306 -0.000) 5.360 5.068 ( 24.114 -3.471 0.000) 24.363 5.283 ( 41.195 -1.514 0.000) 41.223 5.716 ( 10.229 1.260 0.000) 10.306 5.983 ( 73.308 10.300 0.000) 74.028 6.376 ( 14.722 -3.557 0.000) 15.146 6.847 ( 8.334 1.413 0.000) 8.453 7.154 ( -30.273 -0.312 -0.000) 30.274 7.676 ( -27.369 11.793 -0.000) 29.802 7.747 ( -34.571 14.872 -0.000) 37.634 8.232 ( -10.371 13.693 -0.000) 17.177 8.943 ( 17.380 3.201 0.000) 17.672 9.067 ( 8.754 0.621 0.000) 8.776 9.758 ( 26.442 26.698 -0.000) 37.576 9.782 ( 30.973 24.969 0.000) 39.784 10.998 ( -0.719 25.748 -0.000) 25.758 11.947 ( 2.102 26.886 -0.000) 26.968 13.128 ( 1.632 47.332 -0.000) 47.360 13.424 ( -2.722 -14.424 0.000) 14.678 14.577 ( -4.734 2.472 -0.000) 5.341 15.092 ( 0.476 -8.440 0.000) 8.453 15.215 ( -6.037 5.766 -0.000) 8.349 15.454 ( -2.216 2.515 -0.000) 3.352 15.594 ( 3.980 -8.053 0.000) 8.983 15.881 ( -7.549 -7.542 -0.000) 10.671 22.833 ( 7.809 -2.847 0.000) 8.312 23.016 ( 8.356 12.352 -0.000) 14.913 ======================= Grid point 112 (51/84) ======================= q-point: ( 0.15 -0.15 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.656 ( 3.452 0.905 0.000) 3.569 2.783 ( -8.591 -3.447 -0.000) 9.257 2.980 ( 1.458 1.767 -0.000) 2.291 3.163 ( 7.379 -1.591 0.000) 7.549 3.234 ( 1.588 -3.392 0.000) 3.745 3.510 ( 1.797 2.580 -0.000) 3.144 3.572 ( 4.636 2.252 0.000) 5.154 3.881 ( -3.522 2.727 -0.000) 4.454 4.246 ( 5.185 6.402 -0.000) 8.239 4.777 ( -2.379 -6.617 0.000) 7.032 5.408 ( -9.504 -0.307 -0.000) 9.509 5.684 ( 32.364 1.624 0.000) 32.405 6.006 ( 8.936 -5.110 0.000) 10.294 6.451 ( -39.895 1.223 -0.000) 39.914 6.909 ( -10.338 -0.907 -0.000) 10.378 7.032 ( -49.933 3.935 -0.000) 50.088 7.065 ( -35.561 0.352 -0.000) 35.562 7.508 ( 87.267 -0.476 0.000) 87.269 7.750 ( 62.178 9.797 0.000) 62.945 8.324 ( 27.237 -4.966 0.000) 27.686 9.337 ( 18.732 1.010 0.000) 18.759 9.411 ( 22.529 3.736 0.000) 22.836 10.679 ( 28.023 10.354 0.000) 29.875 10.798 ( 35.276 8.942 0.000) 36.392 11.391 ( -0.692 14.555 -0.000) 14.572 12.441 ( 1.290 18.610 -0.000) 18.655 13.033 ( -4.781 -16.368 0.000) 17.052 13.728 ( -3.704 14.430 -0.000) 14.898 14.537 ( -9.026 9.492 -0.000) 13.098 14.857 ( -9.633 -18.709 0.000) 21.043 15.060 ( 2.587 1.606 0.000) 3.045 15.409 ( -5.978 0.044 -0.000) 5.978 15.568 ( 5.999 -3.241 0.000) 6.818 15.765 ( -10.918 5.097 -0.000) 12.049 23.040 ( 15.537 -0.005 0.000) 15.537 23.395 ( 14.246 3.449 0.000) 14.657 ======================= Grid point 113 (52/84) ======================= q-point: (-0.85 -0.15 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.628 ( -11.760 13.010 -0.000) 17.538 2.843 ( 11.781 0.233 0.000) 11.784 3.082 ( 5.911 0.251 0.000) 5.916 3.195 ( 2.045 -3.002 0.000) 3.632 3.284 ( 7.743 -1.887 0.000) 7.970 3.565 ( 0.657 0.829 -0.000) 1.058 3.628 ( -6.154 2.903 -0.000) 6.805 3.990 ( 1.691 7.009 -0.000) 7.210 4.440 ( 3.168 4.779 -0.000) 5.734 4.558 ( -1.997 -8.839 0.000) 9.062 5.152 ( -13.102 -1.362 -0.000) 13.173 5.667 ( -40.497 1.573 -0.000) 40.527 5.871 ( -39.664 -3.004 -0.000) 39.778 5.937 ( -45.741 -2.468 -0.000) 45.807 6.076 ( -11.340 -5.906 -0.000) 12.786 6.374 ( 18.530 4.639 0.000) 19.102 6.846 ( -1.273 -5.980 0.000) 6.114 7.894 ( -6.240 -8.557 0.000) 10.591 9.243 ( 73.604 2.379 0.000) 73.642 9.588 ( 31.222 -2.529 0.000) 31.324 10.001 ( 79.772 -2.191 0.000) 79.802 10.130 ( 46.274 1.203 0.000) 46.290 11.250 ( 19.922 -1.993 0.000) 20.021 11.492 ( 35.556 -9.528 0.000) 36.811 11.524 ( 6.876 -5.611 0.000) 8.875 12.524 ( 0.761 -17.100 0.000) 17.117 12.821 ( -4.904 10.408 -0.000) 11.505 13.692 ( -10.170 1.298 -0.000) 10.253 14.293 ( -7.819 -18.394 0.000) 19.987 14.556 ( -10.862 8.279 -0.000) 13.657 15.086 ( -9.438 1.053 -0.000) 9.497 15.306 ( 0.579 1.679 -0.000) 1.776 15.468 ( -11.419 -9.050 -0.000) 14.570 15.715 ( 3.418 4.121 -0.000) 5.354 23.390 ( 17.829 -0.087 0.000) 17.829 23.706 ( 16.993 -3.720 0.000) 17.395 ======================= Grid point 115 (53/84) ======================= q-point: (-0.85 -0.15 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.847 ( -4.169 22.025 -0.000) 22.416 2.990 ( 11.171 -8.998 0.000) 14.345 3.141 ( 0.796 -4.250 0.000) 4.324 3.250 ( 1.807 2.756 -0.000) 3.296 3.395 ( 1.217 3.067 -0.000) 3.300 3.482 ( -13.160 4.091 -0.000) 13.781 3.577 ( 0.376 -0.249 0.000) 0.451 4.045 ( -7.820 5.806 -0.000) 9.740 4.504 ( 4.823 0.764 0.000) 4.883 4.561 ( 0.640 3.545 -0.000) 3.602 4.840 ( -29.135 10.886 -0.000) 31.102 4.962 ( -36.552 9.749 -0.000) 37.830 5.073 ( -23.089 5.308 -0.000) 23.691 5.145 ( -28.313 5.324 -0.000) 28.810 5.945 ( 3.306 -7.482 0.000) 8.180 6.741 ( 1.396 -4.074 0.000) 4.306 6.849 ( 14.791 4.033 0.000) 15.331 7.556 ( 0.325 -16.047 0.000) 16.050 9.881 ( 13.487 -5.959 0.000) 14.745 10.332 ( 33.274 5.036 0.000) 33.653 10.908 ( 20.456 -19.126 0.000) 28.004 11.370 ( 26.833 -14.839 0.000) 30.663 11.375 ( 62.314 -18.312 0.000) 64.949 11.699 ( 38.503 -23.646 0.000) 45.184 11.821 ( 33.846 -28.172 0.000) 44.036 12.292 ( 13.992 -13.818 0.000) 19.665 12.846 ( -4.102 -1.017 -0.000) 4.226 13.481 ( -10.375 -0.448 -0.000) 10.384 13.890 ( -3.116 -9.544 0.000) 10.040 14.358 ( -13.185 1.204 -0.000) 13.240 14.945 ( -11.996 9.482 -0.000) 15.291 15.047 ( -9.897 -5.879 -0.000) 11.511 15.388 ( 0.146 2.717 -0.000) 2.721 15.848 ( 1.510 2.677 -0.000) 3.074 23.657 ( 13.498 -5.842 0.000) 14.708 23.894 ( 15.479 -10.384 0.000) 18.639 ======================= Grid point 127 (54/84) ======================= q-point: (-0.33 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( 0.000 -24.197 -12.957) 27.447 1.807 ( 0.000 -21.794 -18.874) 28.830 2.448 ( -0.000 -9.904 11.778) 15.389 2.658 ( -0.000 -5.004 8.556) 9.912 3.043 ( 0.000 -2.209 -7.562) 7.879 3.056 ( 0.000 -38.724 -22.404) 44.738 3.136 ( 0.000 -10.560 -7.077) 12.712 3.868 ( 0.000 -22.989 -6.350) 23.850 4.171 ( -0.000 5.513 6.235) 8.323 4.890 ( -0.000 0.453 2.524) 2.564 4.937 ( -0.000 3.233 0.313) 3.248 5.167 ( 0.000 4.222 -1.656) 4.535 5.362 ( -0.000 -4.107 6.636) 7.804 5.660 ( -0.000 -37.027 14.158) 39.642 5.699 ( -0.000 -24.935 8.903) 26.477 6.040 ( -0.000 -11.271 9.280) 14.599 6.354 ( -0.000 14.716 5.173) 15.598 6.965 ( -0.000 -11.325 9.065) 14.506 7.181 ( 0.000 -28.282 -4.014) 28.565 7.277 ( 0.000 -13.389 -3.427) 13.821 7.559 ( -0.000 8.295 4.130) 9.266 7.592 ( -0.000 -18.820 6.710) 19.981 7.938 ( 0.000 -77.445 -0.992) 77.451 8.693 ( 0.000 -3.267 -3.592) 4.855 8.842 ( -0.000 -27.375 5.707) 27.964 9.295 ( -0.000 -59.251 11.994) 60.453 10.183 ( 0.000 -36.344 -5.891) 36.819 13.463 ( -0.000 -0.463 4.600) 4.624 14.403 ( 0.000 3.089 -5.164) 6.017 14.968 ( 0.000 12.545 -21.279) 24.702 15.652 ( -0.000 8.587 1.901) 8.795 15.722 ( -0.000 7.516 0.159) 7.517 16.109 ( -0.000 6.779 -0.178) 6.781 17.462 ( -0.000 33.881 9.393) 35.159 21.465 ( 0.000 -35.112 -10.030) 36.517 22.302 ( -0.000 -24.501 21.706) 32.733 ======================= Grid point 128 (55/84) ======================= q-point: (-0.33 -0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.499 ( 16.961 -16.961 -25.178) 34.775 1.550 ( 21.866 -21.866 -16.480) 35.041 2.416 ( 21.589 -21.589 -6.782) 31.276 2.465 ( 10.643 -10.643 14.146) 20.655 2.597 ( 16.682 -16.682 -19.431) 30.563 2.990 ( 0.396 -0.396 -6.078) 6.103 3.084 ( 6.658 -6.658 -8.436) 12.642 3.732 ( 18.713 -18.713 -3.886) 26.748 4.165 ( -8.651 8.651 9.295) 15.364 4.683 ( 0.573 -0.573 2.444) 2.574 5.102 ( 6.696 -6.696 2.933) 9.914 5.168 ( 17.304 -17.304 18.466) 30.658 5.310 ( 5.690 -5.690 11.845) 14.319 5.647 ( 27.094 -27.094 1.831) 38.360 5.717 ( 21.930 -21.930 -0.464) 31.017 5.840 ( 13.935 -13.935 4.321) 20.175 6.408 ( 22.784 -22.784 9.418) 33.570 6.572 ( -2.221 2.221 -2.784) 4.197 6.722 ( 20.134 -20.134 27.833) 39.817 6.974 ( 17.943 -17.943 -11.753) 27.964 7.132 ( -3.233 3.233 3.905) 6.013 7.528 ( 21.779 -21.779 10.459) 32.527 7.734 ( -24.253 24.253 -1.929) 34.353 8.300 ( 27.418 -27.418 20.794) 43.999 8.571 ( 14.865 -14.865 4.402) 21.478 8.927 ( 23.193 -23.193 -1.706) 32.844 9.732 ( 24.040 -24.040 -2.922) 34.122 13.483 ( -5.164 5.164 0.526) 7.322 14.434 ( -1.906 1.906 -7.247) 7.732 15.177 ( -20.140 20.140 -26.918) 39.189 15.732 ( -6.608 6.608 0.861) 9.385 15.817 ( -2.717 2.717 0.197) 3.847 16.188 ( -2.752 2.752 -0.242) 3.899 17.832 ( -21.467 21.467 9.770) 31.893 21.028 ( 29.979 -29.979 -6.123) 42.836 21.994 ( 19.501 -19.501 25.357) 37.464 ======================= Grid point 134 (56/84) ======================= q-point: ( 0.67 -0.17 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.159 ( 18.366 -8.493 1.604) 20.298 2.684 ( 1.095 -37.613 0.581) 37.633 3.176 ( 3.743 -10.463 1.605) 11.227 3.223 ( -1.416 3.438 0.020) 3.719 3.335 ( -1.161 3.858 1.426) 4.274 3.394 ( -1.304 -1.155 0.778) 1.907 3.559 ( 3.112 -3.279 0.691) 4.574 3.732 ( 6.356 -29.656 -0.462) 30.333 3.785 ( 12.415 -39.457 0.025) 41.364 4.180 ( 1.280 -0.150 -4.635) 4.811 4.281 ( -0.454 -7.587 3.513) 8.373 4.390 ( -0.509 -0.425 -0.022) 0.663 4.754 ( -0.417 2.590 -0.255) 2.636 5.717 ( 0.884 2.474 2.898) 3.912 5.786 ( -0.976 -1.553 -7.128) 7.360 6.519 ( 1.821 -8.040 -1.654) 8.408 7.409 ( 0.404 11.996 4.562) 12.841 7.623 ( -3.802 -3.565 -5.051) 7.258 10.211 ( -2.911 10.304 -0.086) 10.708 10.731 ( 0.768 22.970 4.403) 23.401 11.115 ( -8.529 -2.310 0.948) 8.887 12.337 ( -8.054 5.689 3.407) 10.433 12.430 ( -15.233 27.110 -0.820) 31.107 12.521 ( 1.226 6.066 -2.923) 6.844 12.754 ( 0.624 42.076 0.168) 42.081 12.792 ( -5.063 20.214 -1.611) 20.901 13.246 ( -3.837 44.081 0.577) 44.251 13.382 ( 2.180 -4.614 -1.090) 5.219 13.723 ( -9.041 -8.426 1.673) 12.471 14.314 ( 0.747 -8.701 -2.047) 8.970 14.588 ( 1.617 -12.483 0.658) 12.605 14.841 ( -0.673 -16.571 -0.242) 16.586 15.344 ( 1.354 -0.858 -0.040) 1.604 15.800 ( 2.217 -1.529 -0.015) 2.694 23.993 ( -3.084 10.718 0.171) 11.154 24.301 ( -3.682 10.704 -0.092) 11.319 ======================= Grid point 140 (57/84) ======================= q-point: ( 0.19 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.713 ( -0.000 5.299 -0.000) 5.299 2.788 ( -0.000 11.054 -0.000) 11.054 2.853 ( -0.000 4.290 -0.000) 4.290 3.004 ( -0.000 5.688 -0.000) 5.688 3.174 ( -0.000 5.444 -0.000) 5.444 3.456 ( -0.000 0.697 -0.000) 0.697 3.751 ( 0.000 -26.632 0.000) 26.632 3.964 ( -0.000 5.554 -0.000) 5.554 4.341 ( 0.000 -0.135 0.000) 0.135 4.633 ( 0.000 -5.156 0.000) 5.156 4.633 ( 0.000 -4.922 0.000) 4.922 4.986 ( -0.000 9.666 -0.000) 9.666 5.048 ( -0.000 6.865 -0.000) 6.865 5.698 ( -0.000 2.849 -0.000) 2.849 6.312 ( 0.000 -5.027 0.000) 5.027 6.734 ( -0.000 2.527 -0.000) 2.527 7.491 ( 0.000 -1.614 0.000) 1.614 7.920 ( -0.000 12.442 -0.000) 12.442 8.159 ( -0.000 17.141 -0.000) 17.141 8.504 ( -0.000 14.597 -0.000) 14.597 8.693 ( -0.000 7.812 -0.000) 7.812 8.984 ( 0.000 -0.371 0.000) 0.371 9.388 ( -0.000 23.060 -0.000) 23.060 9.430 ( -0.000 27.873 -0.000) 27.873 11.006 ( -0.000 25.898 -0.000) 25.898 11.926 ( -0.000 27.773 -0.000) 27.773 13.111 ( -0.000 49.013 -0.000) 49.013 13.451 ( 0.000 -14.514 0.000) 14.514 14.624 ( -0.000 3.295 -0.000) 3.295 15.084 ( 0.000 -10.564 0.000) 10.564 15.280 ( -0.000 6.689 -0.000) 6.689 15.478 ( -0.000 3.697 -0.000) 3.697 15.548 ( 0.000 -8.815 0.000) 8.815 15.958 ( 0.000 -8.702 0.000) 8.702 22.754 ( 0.000 -3.677 0.000) 3.677 22.932 ( -0.000 12.688 -0.000) 12.688 ======================= Grid point 141 (58/84) ======================= q-point: ( 0.19 -0.19 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.661 ( -4.256 -1.822 -0.000) 4.629 2.870 ( -1.328 1.808 -0.000) 2.243 2.965 ( 3.068 1.499 0.000) 3.415 3.108 ( -3.387 -0.420 -0.000) 3.413 3.226 ( -0.496 -1.505 0.000) 1.584 3.456 ( 4.941 -1.381 0.000) 5.130 3.470 ( 1.829 2.255 -0.000) 2.903 4.024 ( -10.738 0.502 -0.000) 10.750 4.158 ( 3.310 8.351 -0.000) 8.983 4.819 ( 0.553 -7.359 0.000) 7.380 5.069 ( 24.866 3.055 0.000) 25.053 5.268 ( 46.354 0.150 0.000) 46.354 5.721 ( 5.575 -1.149 0.000) 5.692 6.147 ( 72.962 5.615 0.000) 73.178 6.293 ( 17.099 -4.291 0.000) 17.630 6.831 ( 7.234 -2.847 0.000) 7.774 7.153 ( -28.296 0.267 -0.000) 28.297 7.854 ( -28.370 5.915 -0.000) 28.980 7.941 ( -37.266 3.891 -0.000) 37.468 8.373 ( -14.819 0.493 -0.000) 14.827 8.986 ( 15.987 1.464 0.000) 16.054 9.094 ( 9.917 2.438 0.000) 10.212 10.127 ( 31.373 9.127 0.000) 32.674 10.134 ( 25.476 10.340 0.000) 27.494 11.414 ( -1.084 15.544 -0.000) 15.582 12.414 ( 1.194 18.562 -0.000) 18.600 13.109 ( -2.709 -15.984 0.000) 16.212 13.777 ( -1.450 18.423 -0.000) 18.480 14.690 ( -6.232 9.547 -0.000) 11.401 14.983 ( 4.241 -1.370 0.000) 4.457 15.011 ( -5.693 -20.446 0.000) 21.224 15.464 ( 4.096 -3.806 0.000) 5.591 15.516 ( -4.157 2.550 -0.000) 4.877 15.936 ( -6.102 4.708 -0.000) 7.707 22.792 ( 8.980 -0.818 0.000) 9.017 23.170 ( 8.041 3.561 0.000) 8.794 ======================= Grid point 142 (59/84) ======================= q-point: (-0.81 -0.19 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.648 ( 7.024 -1.859 0.000) 7.266 2.853 ( -10.741 9.420 -0.000) 14.287 2.984 ( 3.653 -1.295 0.000) 3.876 3.123 ( 7.793 -1.199 0.000) 7.885 3.169 ( 0.482 -3.109 0.000) 3.146 3.539 ( 1.931 0.373 0.000) 1.967 3.658 ( 3.148 5.195 -0.000) 6.074 3.966 ( -1.148 6.181 -0.000) 6.287 4.374 ( 3.211 6.465 -0.000) 7.218 4.610 ( -3.047 -9.864 0.000) 10.324 5.395 ( -10.861 -1.022 -0.000) 10.909 5.701 ( 32.148 -0.045 0.000) 32.148 5.894 ( 6.741 -5.977 0.000) 9.009 6.473 ( -38.664 0.988 -0.000) 38.676 6.825 ( 0.416 -6.604 0.000) 6.617 7.025 ( -48.595 -5.396 -0.000) 48.893 7.037 ( -45.504 -3.347 -0.000) 45.627 7.497 ( 92.214 -0.582 0.000) 92.216 7.892 ( 52.520 3.804 0.000) 52.658 8.138 ( 31.291 -13.221 0.000) 33.970 9.346 ( 18.566 -0.107 0.000) 18.566 9.489 ( 23.537 3.814 0.000) 23.844 10.711 ( 29.495 -7.414 0.000) 30.412 10.791 ( 35.101 -9.516 0.000) 36.369 11.536 ( -2.709 -0.262 -0.000) 2.722 12.501 ( 1.559 -16.707 0.000) 16.780 12.912 ( -4.072 7.071 -0.000) 8.159 13.857 ( -6.464 1.550 -0.000) 6.648 14.442 ( -6.909 -21.812 0.000) 22.880 14.744 ( -8.124 9.004 -0.000) 12.127 15.137 ( 2.740 4.977 -0.000) 5.682 15.398 ( -8.323 0.475 -0.000) 8.336 15.535 ( 3.589 -1.036 0.000) 3.736 15.765 ( -7.820 -4.539 -0.000) 9.042 23.054 ( 15.372 1.308 0.000) 15.427 23.391 ( 14.238 -3.750 0.000) 14.723 ======================= Grid point 144 (60/84) ======================= q-point: (-0.81 -0.19 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.768 ( 10.860 -6.855 0.000) 12.842 2.902 ( -1.437 7.230 -0.000) 7.372 3.040 ( 6.393 -4.072 0.000) 7.580 3.181 ( 4.239 0.486 0.000) 4.267 3.341 ( 3.546 10.120 -0.000) 10.723 3.564 ( 1.195 -0.885 0.000) 1.487 3.671 ( -5.487 1.300 -0.000) 5.639 4.179 ( -4.259 9.964 -0.000) 10.837 4.410 ( 3.669 -1.579 0.000) 3.995 4.531 ( 1.925 4.209 -0.000) 4.629 5.135 ( -11.743 -0.289 -0.000) 11.746 5.694 ( -40.172 1.172 -0.000) 40.189 5.811 ( -15.284 -2.941 -0.000) 15.564 5.885 ( -32.478 -2.516 -0.000) 32.575 5.970 ( -29.070 -3.972 -0.000) 29.340 6.468 ( 15.189 4.709 0.000) 15.902 6.711 ( 1.679 -7.738 0.000) 7.918 7.619 ( -5.294 -18.973 0.000) 19.698 9.259 ( 79.558 -1.099 0.000) 79.566 9.506 ( 37.118 -5.988 0.000) 37.597 9.908 ( 68.125 -7.354 0.000) 68.521 10.120 ( 36.144 -2.445 0.000) 36.227 11.002 ( 30.448 -23.865 0.000) 38.686 11.125 ( 35.305 -27.853 0.000) 44.969 11.301 ( -2.463 -16.374 0.000) 16.558 12.146 ( 4.592 -19.662 0.000) 20.191 12.904 ( -1.770 -6.482 0.000) 6.719 13.670 ( -8.365 -5.169 -0.000) 9.833 13.979 ( -5.414 -10.381 0.000) 11.708 14.619 ( -12.681 0.175 -0.000) 12.682 15.175 ( -9.464 9.937 -0.000) 13.723 15.245 ( -9.674 -11.997 0.000) 15.411 15.388 ( -1.567 5.494 -0.000) 5.713 15.796 ( 3.409 4.080 -0.000) 5.317 23.365 ( 15.439 -2.688 0.000) 15.671 23.566 ( 17.017 -10.364 0.000) 19.925 ======================= Grid point 146 (61/84) ======================= q-point: ( 0.19 0.81 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.797 ( 9.938 -9.938 0.000) 14.054 2.978 ( 5.307 -5.307 0.000) 7.505 3.080 ( 3.190 -3.190 0.000) 4.511 3.262 ( 2.217 -2.217 0.000) 3.135 3.532 ( -5.357 5.357 -0.000) 7.576 3.562 ( 1.067 -1.067 0.000) 1.510 3.574 ( -6.446 6.446 -0.000) 9.116 4.132 ( -1.334 1.334 -0.000) 1.887 4.600 ( -0.707 0.707 -0.000) 1.000 4.682 ( -14.682 14.682 -0.000) 20.764 5.000 ( -5.913 5.913 -0.000) 8.363 5.126 ( -13.766 13.766 -0.000) 19.468 5.377 ( -24.235 24.235 -0.000) 34.274 5.436 ( -21.487 21.487 -0.000) 30.388 5.832 ( 4.045 -4.045 0.000) 5.720 6.647 ( 5.266 -5.266 0.000) 7.448 6.873 ( 5.946 -5.946 0.000) 8.409 7.221 ( 13.182 -13.182 0.000) 18.642 9.717 ( 10.901 -10.901 0.000) 15.416 10.330 ( 14.764 -14.764 0.000) 20.879 10.405 ( 29.135 -29.135 0.000) 41.203 10.899 ( 36.800 -36.800 0.000) 52.042 10.994 ( 42.416 -42.416 0.000) 59.986 11.014 ( 46.779 -46.779 0.000) 66.156 11.043 ( 15.839 -15.839 0.000) 22.400 12.013 ( 13.561 -13.561 0.000) 19.178 12.716 ( 9.945 -9.945 0.000) 14.065 13.461 ( 0.216 -0.216 0.000) 0.306 13.835 ( -3.041 3.041 -0.000) 4.300 14.465 ( -9.564 9.564 -0.000) 13.525 14.992 ( -0.271 0.271 -0.000) 0.383 15.192 ( -14.440 14.440 -0.000) 20.421 15.432 ( -1.659 1.659 -0.000) 2.346 15.881 ( -0.616 0.616 -0.000) 0.871 23.499 ( 10.033 -10.033 0.000) 14.189 23.635 ( 15.460 -15.460 0.000) 21.863 ======================= Grid point 158 (62/84) ======================= q-point: (-0.29 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( 0.000 -23.218 -23.123) 32.768 1.347 ( 0.000 -25.828 -28.574) 38.517 2.164 ( 0.000 -38.925 -40.349) 56.064 2.279 ( -0.000 -6.702 14.039) 15.557 2.471 ( -0.000 -17.592 7.123) 18.979 2.974 ( 0.000 -4.645 -9.829) 10.872 3.040 ( 0.000 -1.372 -5.691) 5.854 3.491 ( 0.000 -13.100 -2.651) 13.366 4.297 ( -0.000 7.553 17.081) 18.676 4.684 ( -0.000 -39.504 19.651) 44.121 4.975 ( -0.000 0.086 0.114) 0.143 5.025 ( -0.000 -12.957 9.786) 16.237 5.197 ( -0.000 -6.022 2.222) 6.419 5.260 ( -0.000 -7.884 7.469) 10.860 5.289 ( -0.000 -8.666 2.328) 8.973 5.708 ( -0.000 -21.118 3.147) 21.351 6.210 ( -0.000 -49.838 6.248) 50.228 6.503 ( -0.000 -55.703 39.776) 68.446 6.671 ( 0.000 -10.448 -7.394) 12.800 6.756 ( 0.000 -14.403 -5.341) 15.361 7.195 ( -0.000 2.476 7.545) 7.940 7.333 ( -0.000 -7.995 10.522) 13.215 7.807 ( -0.000 -8.372 10.239) 13.225 8.220 ( 0.000 -14.998 0.368) 15.003 8.414 ( -0.000 -17.324 3.383) 17.651 8.644 ( 0.000 -1.712 -4.368) 4.692 9.466 ( 0.000 -36.159 -3.305) 36.310 13.552 ( -0.000 7.908 1.773) 8.105 14.453 ( 0.000 1.878 -8.026) 8.242 15.468 ( 0.000 40.732 -28.319) 49.609 15.811 ( -0.000 7.060 0.070) 7.061 15.835 ( -0.000 3.847 0.167) 3.851 16.211 ( 0.000 3.501 -0.192) 3.507 18.055 ( -0.000 23.336 10.271) 25.496 20.639 ( 0.000 -53.457 1.827) 53.488 21.788 ( -0.000 -22.092 19.813) 29.675 ======================= Grid point 165 (63/84) ======================= q-point: ( 0.71 -0.21 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.041 ( 11.184 -11.184 24.056) 28.790 2.053 ( 12.053 -12.053 -23.186) 28.777 2.688 ( 19.720 -19.720 -0.408) 27.892 3.154 ( 18.157 -18.157 -0.009) 25.678 3.332 ( -3.188 3.188 2.068) 4.960 3.363 ( 0.117 -0.117 2.894) 2.899 3.413 ( -2.086 2.086 2.471) 3.849 3.463 ( 2.977 -2.977 -6.246) 7.532 3.584 ( 0.432 -0.432 0.863) 1.058 4.210 ( -0.765 0.765 -14.899) 14.938 4.221 ( 0.246 -0.246 14.680) 14.684 4.381 ( 0.360 -0.360 -0.336) 0.610 4.795 ( -1.203 1.203 0.129) 1.707 5.758 ( -0.724 0.724 39.254) 39.267 5.766 ( -0.097 0.097 -41.367) 41.367 6.398 ( 3.561 -3.561 -0.132) 5.037 7.562 ( -2.128 2.128 22.512) 22.712 7.578 ( -0.490 0.490 -22.672) 22.683 10.353 ( -3.761 3.761 -0.030) 5.319 11.059 ( -5.980 5.980 7.214) 11.116 11.093 ( -2.892 2.892 -5.098) 6.536 12.394 ( -2.547 2.547 3.364) 4.929 12.458 ( 3.792 -3.792 -3.512) 6.410 12.902 ( -2.207 2.207 -10.534) 10.987 12.912 ( -11.402 11.402 9.926) 18.935 13.391 ( -11.910 11.910 -1.849) 16.944 13.506 ( -13.763 13.763 -1.910) 19.557 13.559 ( 2.960 -2.960 4.010) 5.797 13.943 ( -15.833 15.833 0.769) 22.404 14.163 ( 4.156 -4.156 -1.520) 6.070 14.404 ( 5.156 -5.156 0.353) 7.300 14.576 ( 7.959 -7.959 -0.119) 11.257 15.318 ( 1.197 -1.197 -0.006) 1.692 15.744 ( 2.772 -2.772 -0.021) 3.920 24.137 ( -3.731 3.731 0.060) 5.277 24.446 ( -3.775 3.775 -0.035) 5.339 ======================= Grid point 171 (64/84) ======================= q-point: ( 0.23 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.750 ( 0.000 -1.061 0.000) 1.061 2.893 ( -0.000 1.626 -0.000) 1.626 2.910 ( -0.000 1.744 -0.000) 1.744 3.157 ( -0.000 7.135 -0.000) 7.135 3.234 ( -0.000 0.245 -0.000) 0.245 3.415 ( 0.000 -6.566 0.000) 6.566 3.454 ( -0.000 0.091 -0.000) 0.091 4.127 ( -0.000 9.813 -0.000) 9.813 4.260 ( 0.000 -6.748 0.000) 6.748 4.528 ( 0.000 -3.888 0.000) 3.888 4.564 ( 0.000 -1.780 0.000) 1.780 5.155 ( -0.000 6.569 -0.000) 6.569 5.169 ( -0.000 3.998 -0.000) 3.998 5.720 ( 0.000 -1.013 0.000) 1.013 6.223 ( 0.000 -3.592 0.000) 3.592 6.734 ( 0.000 -2.315 0.000) 2.315 7.466 ( 0.000 -0.865 0.000) 0.865 8.089 ( -0.000 4.398 -0.000) 4.398 8.364 ( -0.000 2.677 -0.000) 2.677 8.667 ( -0.000 2.186 -0.000) 2.186 8.792 ( -0.000 3.023 -0.000) 3.023 9.006 ( -0.000 3.327 -0.000) 3.327 9.727 ( -0.000 9.461 -0.000) 9.461 9.822 ( -0.000 10.463 -0.000) 10.463 11.426 ( -0.000 15.760 -0.000) 15.760 12.401 ( -0.000 18.490 -0.000) 18.490 13.136 ( 0.000 -15.820 0.000) 15.820 13.791 ( -0.000 19.771 -0.000) 19.771 14.763 ( -0.000 11.756 -0.000) 11.756 14.929 ( 0.000 -4.407 0.000) 4.407 15.070 ( 0.000 -21.380 0.000) 21.380 15.421 ( 0.000 -3.530 0.000) 3.530 15.559 ( -0.000 3.290 -0.000) 3.290 15.997 ( -0.000 4.363 -0.000) 4.363 22.701 ( 0.000 -1.116 0.000) 1.116 23.089 ( -0.000 3.612 -0.000) 3.612 ======================= Grid point 172 (65/84) ======================= q-point: (-0.77 -0.23 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.603 ( -3.059 -3.777 0.000) 4.860 2.914 ( 1.901 -0.480 0.000) 1.961 2.997 ( 4.106 2.641 0.000) 4.882 3.081 ( -10.147 0.775 -0.000) 10.176 3.174 ( -0.605 -4.030 0.000) 4.075 3.497 ( 1.900 0.731 0.000) 2.035 3.548 ( 6.569 8.227 -0.000) 10.528 4.037 ( -5.253 1.274 -0.000) 5.406 4.325 ( 1.540 8.243 -0.000) 8.386 4.660 ( 0.735 -7.504 0.000) 7.539 5.110 ( 21.336 0.404 0.000) 21.340 5.290 ( 45.933 1.996 0.000) 45.976 5.672 ( 4.752 -3.410 0.000) 5.849 6.194 ( 70.802 -0.777 0.000) 70.806 6.211 ( 17.729 -4.181 0.000) 18.215 6.738 ( 6.469 -6.492 0.000) 9.165 7.164 ( -26.365 0.697 -0.000) 26.375 7.897 ( -35.654 -7.916 -0.000) 36.522 7.902 ( -25.100 -1.238 -0.000) 25.131 8.256 ( -18.211 -12.053 -0.000) 21.838 9.005 ( 15.215 0.419 0.000) 15.221 9.155 ( 9.663 3.058 0.000) 10.135 10.125 ( 31.162 -9.352 0.000) 32.535 10.144 ( 26.485 -9.273 0.000) 28.061 11.582 ( -1.652 0.782 -0.000) 1.828 12.470 ( 1.364 -16.138 0.000) 16.196 12.975 ( -2.191 4.142 -0.000) 4.685 13.949 ( -2.968 1.839 -0.000) 3.492 14.553 ( -4.065 -23.989 0.000) 24.331 14.873 ( -4.877 7.510 -0.000) 8.955 15.068 ( 3.367 7.932 -0.000) 8.617 15.456 ( 3.306 2.776 0.000) 4.317 15.543 ( -5.474 1.775 -0.000) 5.754 15.902 ( -5.079 -8.573 0.000) 9.965 22.809 ( 8.864 2.343 0.000) 9.169 23.166 ( 8.033 -3.806 0.000) 8.889 ======================= Grid point 174 (66/84) ======================= q-point: (-0.77 -0.23 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.583 ( 7.150 -4.483 0.000) 8.440 2.907 ( 0.722 -5.288 0.000) 5.337 2.928 ( 4.391 -3.785 0.000) 5.798 3.108 ( 2.895 -3.372 0.000) 4.444 3.275 ( 2.983 13.664 -0.000) 13.986 3.531 ( 1.794 -0.839 0.000) 1.980 3.720 ( 0.145 -0.157 0.000) 0.214 4.204 ( 0.863 20.668 -0.000) 20.686 4.408 ( -3.889 -9.858 0.000) 10.597 4.495 ( 1.558 5.583 -0.000) 5.796 5.371 ( -11.026 -1.367 -0.000) 11.110 5.674 ( 31.592 -2.983 0.000) 31.733 5.781 ( 4.378 -5.257 0.000) 6.841 6.489 ( -37.462 0.596 -0.000) 37.467 6.661 ( 3.030 -9.906 0.000) 10.359 6.852 ( -43.394 -11.524 -0.000) 44.898 6.909 ( -32.385 -9.223 -0.000) 33.672 7.484 ( 91.327 -0.795 0.000) 91.330 7.731 ( -5.580 -20.941 0.000) 21.672 7.975 ( 80.313 -1.991 0.000) 80.338 9.327 ( 17.901 -1.990 0.000) 18.011 9.540 ( 24.213 0.716 0.000) 24.223 10.389 ( 31.024 -24.741 0.000) 39.681 10.433 ( 34.565 -26.356 0.000) 43.467 11.372 ( -3.422 -16.644 0.000) 16.993 12.068 ( 3.522 -24.468 0.000) 24.720 12.921 ( -0.098 -12.835 0.000) 12.835 13.805 ( -5.312 -7.954 0.000) 9.565 14.089 ( -5.332 -10.259 0.000) 11.562 14.844 ( -9.897 2.081 -0.000) 10.113 15.235 ( 1.676 6.743 -0.000) 6.948 15.415 ( -7.254 -12.303 0.000) 14.282 15.521 ( -9.981 11.748 -0.000) 15.415 15.726 ( 3.367 3.097 0.000) 4.574 23.073 ( 13.465 -0.056 0.000) 13.465 23.249 ( 14.380 -10.586 0.000) 17.856 ======================= Grid point 176 (67/84) ======================= q-point: (-0.77 -0.23 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.614 ( 8.217 -8.019 0.000) 11.481 2.854 ( 5.859 -7.045 0.000) 9.163 2.970 ( 6.977 -4.388 0.000) 8.242 3.166 ( 6.771 -2.765 0.000) 7.314 3.538 ( 1.341 -1.424 0.000) 1.957 3.548 ( 2.182 6.746 -0.000) 7.090 3.669 ( -1.508 -1.778 0.000) 2.332 4.146 ( -1.752 -6.232 0.000) 6.474 4.600 ( 0.450 2.736 -0.000) 2.773 4.816 ( -0.743 35.289 -0.000) 35.297 5.140 ( -8.784 0.767 -0.000) 8.818 5.703 ( -38.308 -0.809 -0.000) 38.316 5.755 ( 2.243 -2.747 0.000) 3.547 5.852 ( -14.050 -0.301 -0.000) 14.053 5.954 ( -30.918 3.013 -0.000) 31.065 6.542 ( 5.122 -9.122 0.000) 10.461 6.551 ( 15.232 3.094 0.000) 15.543 7.172 ( -3.517 -24.732 0.000) 24.981 9.191 ( 80.244 -5.932 0.000) 80.463 9.346 ( 44.989 -10.279 0.000) 46.148 9.699 ( 49.405 -14.544 0.000) 51.501 10.010 ( 25.325 -10.932 0.000) 27.584 10.304 ( 28.224 -45.725 0.000) 53.734 10.383 ( 30.296 -46.918 0.000) 55.849 10.873 ( 2.697 -26.231 0.000) 26.369 11.769 ( 11.188 -18.197 0.000) 21.361 12.517 ( 9.600 -29.366 0.000) 30.895 13.491 ( -2.894 -10.364 0.000) 10.761 13.944 ( -6.737 4.869 -0.000) 8.312 14.693 ( -12.539 8.084 -0.000) 14.919 15.044 ( -4.598 -7.491 0.000) 8.789 15.414 ( -2.107 10.221 -0.000) 10.436 15.528 ( -13.568 11.319 -0.000) 17.669 15.874 ( 1.263 3.626 -0.000) 3.840 23.271 ( 12.582 -7.037 0.000) 14.416 23.303 ( 17.398 -15.913 0.000) 23.578 ======================= Grid point 190 (68/84) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 0.000 0.000 -32.934) 32.934 0.917 ( 0.000 0.000 -32.934) 32.934 1.774 ( 0.000 0.000 -69.128) 69.128 2.208 ( -0.000 -0.000 14.976) 14.976 2.208 ( -0.000 -0.000 14.976) 14.976 2.911 ( 0.000 0.000 -10.269) 10.269 2.911 ( 0.000 0.000 -10.269) 10.269 3.369 ( 0.000 0.000 -1.141) 1.141 3.369 ( 0.000 0.000 -1.141) 1.141 4.442 ( -0.000 -0.000 27.951) 27.951 4.945 ( -0.000 -0.000 0.366) 0.366 4.945 ( -0.000 -0.000 0.366) 0.366 5.090 ( -0.000 -0.000 4.251) 4.251 5.090 ( -0.000 -0.000 4.251) 4.251 5.269 ( 0.000 0.000 -1.036) 1.036 5.269 ( 0.000 0.000 -1.036) 1.036 5.517 ( -0.000 -0.000 0.170) 0.170 5.886 ( -0.000 -0.000 19.648) 19.648 6.614 ( 0.000 0.000 -6.122) 6.122 6.614 ( 0.000 0.000 -6.122) 6.122 7.256 ( -0.000 -0.000 11.935) 11.935 7.256 ( -0.000 -0.000 11.935) 11.935 7.523 ( 0.000 0.000 -15.713) 15.713 8.214 ( -0.000 -0.000 0.985) 0.985 8.627 ( 0.000 0.000 -4.618) 4.618 8.627 ( 0.000 0.000 -4.618) 4.618 8.850 ( 0.000 0.000 -0.783) 0.783 13.657 ( -0.000 -0.000 6.311) 6.311 14.473 ( 0.000 0.000 -8.732) 8.732 15.873 ( -0.000 -0.000 0.170) 0.170 15.873 ( -0.000 -0.000 0.170) 0.170 16.246 ( 0.000 0.000 -0.197) 0.197 16.246 ( 0.000 0.000 -0.197) 0.197 18.295 ( -0.000 -0.000 11.330) 11.330 19.703 ( 0.000 0.000 -10.117) 10.117 21.579 ( -0.000 -0.000 1.512) 1.512 ======================= Grid point 203 (69/84) ======================= q-point: (-0.73 -0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.687 ( 0.000 -4.960 0.000) 4.960 2.893 ( 0.000 -1.688 0.000) 1.688 2.955 ( -0.000 2.469 -0.000) 2.469 3.177 ( 0.000 -5.915 0.000) 5.915 3.225 ( 0.000 -0.373 0.000) 0.373 3.454 ( -0.000 9.216 -0.000) 9.216 3.480 ( -0.000 2.600 -0.000) 2.600 4.123 ( 0.000 -5.484 0.000) 5.484 4.322 ( -0.000 9.558 -0.000) 9.558 4.510 ( -0.000 2.195 -0.000) 2.195 4.569 ( -0.000 2.253 -0.000) 2.253 5.179 ( 0.000 -3.176 0.000) 3.176 5.234 ( -0.000 1.326 -0.000) 1.326 5.662 ( 0.000 -4.309 0.000) 4.309 6.168 ( 0.000 -2.568 0.000) 2.568 6.647 ( 0.000 -6.368 0.000) 6.368 7.455 ( 0.000 -0.293 0.000) 0.293 8.081 ( 0.000 -5.560 0.000) 5.560 8.283 ( 0.000 -9.599 0.000) 9.599 8.605 ( 0.000 -7.954 0.000) 7.954 8.825 ( -0.000 0.343 -0.000) 0.343 9.096 ( -0.000 4.434 -0.000) 4.434 9.729 ( 0.000 -9.368 0.000) 9.368 9.814 ( 0.000 -11.311 0.000) 11.311 11.598 ( -0.000 1.026 -0.000) 1.026 12.455 ( 0.000 -15.946 0.000) 15.946 12.997 ( -0.000 3.028 -0.000) 3.028 13.978 ( -0.000 1.967 -0.000) 1.967 14.595 ( 0.000 -24.761 0.000) 24.761 14.928 ( -0.000 4.311 -0.000) 4.311 15.028 ( -0.000 11.566 -0.000) 11.566 15.422 ( -0.000 3.620 -0.000) 3.620 15.599 ( -0.000 2.404 -0.000) 2.404 15.953 ( 0.000 -9.444 0.000) 9.444 22.720 ( -0.000 2.731 -0.000) 2.731 23.086 ( 0.000 -3.833 0.000) 3.833 ======================= Grid point 205 (70/84) ======================= q-point: (-0.73 -0.27 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.517 ( -0.976 -4.839 0.000) 4.936 2.846 ( 3.379 -5.924 0.000) 6.819 2.918 ( -1.788 -6.734 0.000) 6.967 3.058 ( 2.726 -7.772 0.000) 8.236 3.221 ( 2.669 6.922 -0.000) 7.418 3.515 ( -0.893 1.420 -0.000) 1.678 3.680 ( 3.238 0.706 0.000) 3.314 4.193 ( -0.172 19.586 -0.000) 19.586 4.475 ( 0.383 6.739 -0.000) 6.750 4.542 ( -8.574 -4.475 -0.000) 9.671 5.078 ( 23.687 -3.567 0.000) 23.954 5.337 ( 39.099 2.369 0.000) 39.170 5.610 ( 7.345 -2.210 0.000) 7.670 6.112 ( 18.710 -6.269 0.000) 19.732 6.122 ( 67.148 -6.332 0.000) 67.446 6.578 ( 6.502 -9.627 0.000) 11.617 7.174 ( -24.957 0.208 -0.000) 24.958 7.653 ( -33.140 -16.115 -0.000) 36.851 7.785 ( -9.774 -13.066 0.000) 16.317 7.929 ( -28.963 -17.923 -0.000) 34.060 8.998 ( 15.041 -1.386 0.000) 15.104 9.181 ( 10.619 -1.457 0.000) 10.719 9.777 ( 30.723 -25.061 0.000) 39.648 9.791 ( 28.687 -25.300 0.000) 38.250 11.424 ( -1.714 -17.441 0.000) 17.525 12.009 ( 2.290 -27.483 0.000) 27.578 12.916 ( 0.397 -17.538 0.000) 17.542 13.881 ( -2.468 -9.280 0.000) 9.602 14.176 ( -3.259 -10.221 0.000) 10.728 15.004 ( -6.247 5.217 -0.000) 8.139 15.183 ( 3.014 5.690 -0.000) 6.439 15.522 ( -3.335 -2.566 -0.000) 4.208 15.675 ( 1.510 -6.616 0.000) 6.786 15.695 ( -6.641 14.107 -0.000) 15.592 22.858 ( 7.801 1.615 0.000) 7.967 23.022 ( 8.151 -10.864 0.000) 13.582 ======================= Grid point 207 (71/84) ======================= q-point: (-0.73 -0.27 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.480 ( 5.283 -5.807 0.000) 7.851 2.773 ( 1.939 -7.008 0.000) 7.272 2.826 ( 7.461 -6.679 0.000) 10.014 3.021 ( 7.553 -5.765 0.000) 9.502 3.460 ( 6.645 4.313 0.000) 7.922 3.518 ( 0.206 -0.290 0.000) 0.356 3.644 ( 3.238 -6.932 0.000) 7.651 4.227 ( -6.482 -7.661 0.000) 10.035 4.591 ( 0.353 4.241 -0.000) 4.255 4.807 ( 0.887 36.950 -0.000) 36.961 5.340 ( -10.590 -1.917 -0.000) 10.762 5.575 ( 29.985 -6.824 0.000) 30.751 5.688 ( 3.802 -4.257 0.000) 5.707 6.439 ( 5.857 -12.299 0.000) 13.623 6.485 ( -32.671 -2.227 -0.000) 32.747 6.602 ( -31.757 -12.698 -0.000) 34.202 6.679 ( -15.517 -13.657 -0.000) 20.671 7.266 ( -5.694 -23.316 0.000) 24.001 7.463 ( 87.358 -1.386 0.000) 87.369 7.902 ( 69.773 -5.862 0.000) 70.019 9.250 ( 16.283 -6.909 0.000) 17.688 9.485 ( 26.284 -8.662 0.000) 27.675 9.757 ( 27.450 -37.168 0.000) 46.206 9.773 ( 30.984 -39.346 0.000) 50.081 10.857 ( 0.010 -35.863 0.000) 35.863 11.568 ( 9.191 -25.750 0.000) 27.341 12.347 ( 7.455 -41.792 0.000) 42.452 13.557 ( -3.373 -14.398 0.000) 14.788 14.073 ( -5.883 5.729 -0.000) 8.211 14.931 ( -10.979 7.691 -0.000) 13.405 15.156 ( -6.240 -11.662 0.000) 13.227 15.403 ( 1.763 9.023 -0.000) 9.193 15.822 ( -14.186 18.301 -0.000) 23.155 15.834 ( 2.591 6.609 -0.000) 7.099 22.976 ( 14.991 -16.830 0.000) 22.539 23.024 ( 11.844 -5.614 0.000) 13.108 ======================= Grid point 209 (72/84) ======================= q-point: ( 0.27 0.73 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.468 ( 6.546 -6.546 0.000) 9.257 2.723 ( 5.471 -5.471 0.000) 7.737 2.845 ( 7.981 -7.981 0.000) 11.286 3.061 ( 7.724 -7.724 0.000) 10.924 3.516 ( 0.620 -0.620 0.000) 0.876 3.589 ( 2.283 -2.283 0.000) 3.228 3.589 ( 5.946 -5.946 0.000) 8.409 4.069 ( 0.968 -0.968 0.000) 1.369 4.644 ( -1.869 1.869 -0.000) 2.643 5.174 ( -3.164 3.164 -0.000) 4.475 5.520 ( -22.116 22.116 -0.000) 31.277 5.643 ( 2.962 -2.962 0.000) 4.189 5.696 ( 3.694 -3.694 0.000) 5.224 5.921 ( -12.966 12.966 -0.000) 18.336 6.099 ( -11.604 11.604 -0.000) 16.411 6.362 ( 8.813 -8.813 0.000) 12.463 6.464 ( 15.109 -15.109 0.000) 21.367 6.842 ( 1.845 -1.845 0.000) 2.609 8.995 ( 38.175 -38.175 0.000) 53.987 9.058 ( 47.942 -47.942 0.000) 67.801 9.058 ( 49.498 -49.498 0.000) 70.001 9.114 ( 25.506 -25.506 0.000) 36.071 9.546 ( 24.328 -24.328 0.000) 34.405 9.810 ( 17.525 -17.525 0.000) 24.784 10.350 ( 23.868 -23.868 0.000) 33.755 11.428 ( 16.779 -16.779 0.000) 23.728 11.901 ( 30.065 -30.065 0.000) 42.519 13.350 ( 3.279 -3.279 0.000) 4.637 14.080 ( -7.612 7.612 -0.000) 10.765 14.900 ( -11.697 11.697 -0.000) 16.542 14.964 ( 0.712 -0.712 0.000) 1.006 15.525 ( -3.183 3.183 -0.000) 4.502 15.856 ( -19.158 19.158 -0.000) 27.093 15.933 ( -2.296 2.296 -0.000) 3.247 22.956 ( 18.579 -18.579 0.000) 26.275 23.086 ( 11.592 -11.592 0.000) 16.393 ======================= Grid point 236 (73/84) ======================= q-point: (-0.69 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.565 ( 0.000 -7.097 0.000) 7.097 2.806 ( 0.000 -7.763 0.000) 7.763 2.957 ( 0.000 -2.681 0.000) 2.681 3.011 ( 0.000 -10.571 0.000) 10.571 3.180 ( 0.000 -2.734 0.000) 2.734 3.552 ( -0.000 4.450 -0.000) 4.450 3.636 ( -0.000 2.240 -0.000) 2.240 4.201 ( -0.000 19.282 -0.000) 19.282 4.493 ( -0.000 7.541 -0.000) 7.541 4.591 ( -0.000 4.899 -0.000) 4.899 4.643 ( -0.000 4.827 -0.000) 4.827 5.045 ( 0.000 -10.042 0.000) 10.042 5.211 ( 0.000 -3.381 0.000) 3.381 5.579 ( 0.000 -3.492 0.000) 3.492 6.096 ( 0.000 -5.136 0.000) 5.136 6.485 ( 0.000 -10.058 0.000) 10.058 7.445 ( 0.000 -1.342 0.000) 1.342 7.852 ( 0.000 -17.855 0.000) 17.855 8.022 ( 0.000 -16.228 0.000) 16.228 8.378 ( 0.000 -14.244 0.000) 14.244 8.803 ( 0.000 -3.013 0.000) 3.013 9.140 ( 0.000 -0.599 0.000) 0.599 9.385 ( 0.000 -23.897 0.000) 23.897 9.400 ( 0.000 -29.519 0.000) 29.519 11.440 ( 0.000 -17.783 0.000) 17.783 11.985 ( 0.000 -28.558 0.000) 28.558 12.911 ( 0.000 -19.260 0.000) 19.260 13.905 ( 0.000 -9.643 0.000) 9.643 14.210 ( 0.000 -10.241 0.000) 10.241 15.081 ( -0.000 10.492 -0.000) 10.492 15.136 ( -0.000 1.406 -0.000) 1.406 15.551 ( -0.000 8.891 -0.000) 8.891 15.664 ( 0.000 -17.934 0.000) 17.934 15.763 ( -0.000 14.871 -0.000) 14.871 22.779 ( -0.000 2.178 -0.000) 2.178 22.940 ( 0.000 -10.982 0.000) 10.982 ======================= Grid point 238 (74/84) ======================= q-point: (-0.69 -0.31 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.413 ( 1.214 -5.735 0.000) 5.862 2.674 ( 7.297 -10.929 0.000) 13.141 2.792 ( -3.591 -5.964 0.000) 6.961 2.872 ( 7.409 -10.683 0.000) 13.001 3.291 ( 10.014 0.610 0.000) 10.033 3.556 ( -4.493 2.541 -0.000) 5.161 3.575 ( 3.008 -8.783 0.000) 9.284 4.407 ( -12.061 -6.334 -0.000) 13.623 4.589 ( -0.309 5.027 -0.000) 5.037 4.795 ( 0.438 24.515 -0.000) 24.519 5.007 ( 22.901 5.273 0.000) 23.501 5.371 ( 27.030 0.793 0.000) 27.042 5.586 ( 9.282 -1.199 0.000) 9.359 5.956 ( 60.196 -10.163 0.000) 61.048 5.960 ( 22.881 -8.537 0.000) 24.422 6.366 ( 9.097 -11.483 0.000) 14.650 7.128 ( -16.778 -11.598 -0.000) 20.396 7.286 ( -29.564 -20.266 -0.000) 35.844 7.335 ( -10.046 -21.497 0.000) 23.729 7.667 ( -24.857 -11.889 -0.000) 27.554 8.923 ( 17.846 -9.471 0.000) 20.204 8.999 ( 22.637 -23.982 0.000) 32.978 9.197 ( 24.886 -29.401 0.000) 38.519 9.264 ( 20.028 -20.288 0.000) 28.508 10.857 ( 0.095 -40.855 0.000) 40.855 11.416 ( 5.791 -32.667 0.000) 33.176 12.230 ( 4.200 -48.213 0.000) 48.396 13.612 ( -2.035 -15.177 0.000) 15.313 14.165 ( -3.333 5.874 -0.000) 6.754 15.115 ( -7.518 7.588 -0.000) 10.682 15.272 ( -4.957 -13.511 0.000) 14.392 15.356 ( 2.853 10.556 -0.000) 10.935 15.779 ( 2.640 9.144 -0.000) 9.518 16.054 ( -8.671 21.662 -0.000) 23.333 22.738 ( 8.581 -17.721 0.000) 19.690 22.829 ( 7.249 -5.676 0.000) 9.207 ======================= Grid point 240 (75/84) ======================= q-point: (-0.69 -0.31 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.359 ( 4.565 -6.347 0.000) 7.818 2.653 ( 3.408 -5.500 0.000) 6.471 2.667 ( 8.021 -8.597 0.000) 11.758 2.876 ( 10.695 -8.894 0.000) 13.910 3.431 ( 9.144 -8.703 0.000) 12.624 3.507 ( 5.652 -4.273 0.000) 7.085 3.526 ( -1.980 1.159 -0.000) 2.294 4.102 ( -3.976 -5.167 0.000) 6.520 4.673 ( -0.874 4.229 -0.000) 4.319 5.241 ( 28.121 -10.475 0.000) 30.008 5.282 ( -7.820 -4.023 -0.000) 8.794 5.593 ( 6.679 -6.225 0.000) 9.130 5.704 ( 0.628 33.567 -0.000) 33.573 6.184 ( 8.187 -26.448 0.000) 27.687 6.199 ( 8.149 -11.067 0.000) 13.744 6.399 ( -17.367 -6.651 -0.000) 18.597 6.544 ( -31.977 -0.315 -0.000) 31.978 6.929 ( -4.748 -9.458 0.000) 10.583 7.425 ( 81.938 -2.837 0.000) 81.988 7.741 ( 60.589 -10.815 0.000) 61.546 8.727 ( 18.868 -58.360 0.000) 61.334 8.770 ( 18.949 -47.529 0.000) 51.167 9.176 ( 16.035 -13.842 0.000) 21.183 9.373 ( 24.392 -11.540 0.000) 26.984 9.997 ( 12.345 -48.492 0.000) 50.039 11.065 ( 20.731 -25.008 0.000) 32.483 11.419 ( 17.221 -48.841 0.000) 51.788 13.344 ( -1.794 -6.004 0.000) 6.266 14.218 ( -6.062 7.824 -0.000) 9.898 15.004 ( -4.227 -3.190 -0.000) 5.296 15.125 ( -10.533 11.015 -0.000) 15.240 15.564 ( -0.805 6.987 -0.000) 7.034 15.961 ( -0.535 5.890 -0.000) 5.914 16.236 ( -18.480 23.324 -0.000) 29.758 22.601 ( 16.468 -20.422 0.000) 26.234 22.830 ( 13.548 -14.277 0.000) 19.682 ======================= Grid point 270 (76/84) ======================= q-point: (-0.65 -0.35 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.415 ( 0.000 -7.884 0.000) 7.884 2.584 ( 0.000 -14.109 0.000) 14.109 2.774 ( 0.000 -13.126 0.000) 13.126 2.865 ( 0.000 -6.121 0.000) 6.121 3.146 ( 0.000 -0.762 0.000) 0.762 3.544 ( 0.000 -8.358 0.000) 8.358 3.643 ( -0.000 4.347 -0.000) 4.347 4.622 ( -0.000 5.772 -0.000) 5.772 4.638 ( 0.000 -2.435 0.000) 2.435 4.686 ( -0.000 0.581 -0.000) 0.581 4.747 ( -0.000 5.450 -0.000) 5.450 4.925 ( -0.000 22.578 -0.000) 22.578 5.132 ( 0.000 -2.971 0.000) 2.971 5.526 ( 0.000 -2.592 0.000) 2.592 5.962 ( 0.000 -7.981 0.000) 7.981 6.250 ( 0.000 -13.755 0.000) 13.755 7.236 ( 0.000 -29.217 0.000) 29.217 7.522 ( 0.000 -6.104 0.000) 6.104 7.654 ( 0.000 -20.726 0.000) 20.726 8.068 ( 0.000 -16.818 0.000) 16.818 8.607 ( 0.000 -22.552 0.000) 22.552 8.704 ( 0.000 -39.236 0.000) 39.236 8.940 ( 0.000 -13.697 0.000) 13.697 9.057 ( 0.000 -7.965 0.000) 7.965 10.855 ( 0.000 -42.468 0.000) 42.468 11.356 ( 0.000 -35.601 0.000) 35.601 12.187 ( 0.000 -50.174 0.000) 50.174 13.633 ( 0.000 -15.166 0.000) 15.166 14.199 ( -0.000 5.853 -0.000) 5.853 15.206 ( -0.000 6.651 -0.000) 6.651 15.312 ( -0.000 12.120 -0.000) 12.120 15.326 ( 0.000 -14.385 0.000) 14.385 15.749 ( -0.000 10.554 -0.000) 10.554 16.143 ( -0.000 22.992 -0.000) 22.992 22.651 ( 0.000 -18.072 0.000) 18.072 22.755 ( 0.000 -5.970 0.000) 5.970 ======================= Grid point 272 (77/84) ======================= q-point: (-0.65 -0.35 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.288 ( 2.571 -7.028 0.000) 7.484 2.433 ( 12.459 -13.198 0.000) 18.150 2.649 ( 11.608 -11.645 0.000) 16.442 2.679 ( -2.935 -5.757 0.000) 6.462 3.248 ( 8.715 -5.618 0.000) 10.369 3.398 ( 4.472 -7.704 0.000) 8.907 3.606 ( -6.042 2.130 -0.000) 6.407 4.227 ( -8.902 -11.318 0.000) 14.400 4.683 ( -0.651 4.553 -0.000) 4.599 4.684 ( 23.700 -16.505 0.000) 28.881 5.347 ( 16.114 -4.105 0.000) 16.629 5.488 ( 2.052 -9.737 0.000) 9.951 5.674 ( 10.805 31.011 -0.000) 32.840 5.734 ( 32.257 -4.197 0.000) 32.529 5.837 ( 30.279 -2.684 0.000) 30.398 6.140 ( 17.478 -10.884 0.000) 20.591 6.531 ( 12.324 -35.593 0.000) 37.666 6.897 ( -21.910 -17.658 -0.000) 28.140 7.230 ( -23.034 0.461 -0.000) 23.039 7.427 ( -15.017 -11.975 -0.000) 19.207 8.278 ( 25.308 -42.783 0.000) 49.708 8.360 ( 21.970 -38.380 0.000) 44.224 8.913 ( 10.018 -7.751 0.000) 12.667 8.961 ( 15.340 -17.178 0.000) 23.031 9.825 ( 5.519 -60.589 0.000) 60.839 10.671 ( 16.582 -45.785 0.000) 48.695 11.194 ( 6.868 -50.673 0.000) 51.136 13.389 ( -2.137 -6.136 0.000) 6.497 14.312 ( -3.286 7.802 -0.000) 8.466 15.101 ( -4.745 -2.687 -0.000) 5.453 15.302 ( -7.114 10.649 -0.000) 12.807 15.560 ( 1.113 9.526 -0.000) 9.590 15.958 ( 0.616 8.502 -0.000) 8.525 16.546 ( -11.830 28.021 -0.000) 30.415 22.338 ( 9.502 -21.975 0.000) 23.942 22.589 ( 9.753 -19.732 0.000) 22.010 ======================= Grid point 274 (78/84) ======================= q-point: ( 0.35 0.65 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.235 ( 5.933 -5.933 0.000) 8.390 2.454 ( 12.040 -12.040 0.000) 17.027 2.586 ( 2.954 -2.954 0.000) 4.177 2.671 ( 11.696 -11.696 0.000) 16.541 3.220 ( 10.498 -10.498 0.000) 14.847 3.416 ( 5.657 -5.657 0.000) 8.000 3.564 ( -2.518 2.518 -0.000) 3.562 4.020 ( 3.117 -3.117 0.000) 4.409 4.750 ( -2.711 2.711 -0.000) 3.834 4.826 ( 27.773 -27.773 0.000) 39.278 5.209 ( 1.867 -1.867 0.000) 2.640 5.417 ( 10.968 -10.968 0.000) 15.510 5.639 ( 23.051 -23.051 0.000) 32.598 6.022 ( 7.451 -7.451 0.000) 10.537 6.287 ( -12.415 12.415 -0.000) 17.557 6.371 ( -3.334 3.334 -0.000) 4.715 6.608 ( 0.161 -0.161 0.000) 0.227 6.878 ( -9.550 9.550 -0.000) 13.506 7.184 ( 43.852 -43.852 0.000) 62.016 7.395 ( 25.601 -25.601 0.000) 36.205 7.582 ( 31.197 -31.197 0.000) 44.120 7.905 ( 28.011 -28.011 0.000) 39.613 8.908 ( 14.377 -14.377 0.000) 20.332 9.043 ( 41.805 -41.805 0.000) 59.121 9.128 ( 17.078 -17.078 0.000) 24.153 10.422 ( 43.265 -43.265 0.000) 61.186 10.677 ( 21.113 -21.113 0.000) 29.858 13.311 ( -1.656 1.656 -0.000) 2.342 14.358 ( -6.059 6.059 -0.000) 8.569 15.032 ( -5.667 5.667 -0.000) 8.014 15.339 ( -10.214 10.214 -0.000) 14.445 15.674 ( -4.011 4.011 -0.000) 5.672 16.057 ( -3.674 3.674 -0.000) 5.196 16.718 ( -24.356 24.356 -0.000) 34.445 22.206 ( 18.404 -18.404 0.000) 26.028 22.463 ( 22.198 -22.198 0.000) 31.392 ======================= Grid point 305 (79/84) ======================= q-point: (-0.62 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.261 ( 0.000 -7.548 0.000) 7.548 2.273 ( 0.000 -16.875 0.000) 16.875 2.503 ( 0.000 -14.064 0.000) 14.064 2.727 ( 0.000 -8.095 0.000) 8.095 3.140 ( 0.000 -0.030 0.000) 0.030 3.354 ( 0.000 -10.430 0.000) 10.430 3.700 ( -0.000 0.571 -0.000) 0.571 4.383 ( 0.000 -19.523 0.000) 19.523 4.431 ( 0.000 -18.129 0.000) 18.129 4.737 ( -0.000 6.258 -0.000) 6.258 4.849 ( -0.000 4.749 -0.000) 4.749 5.138 ( -0.000 2.997 -0.000) 2.997 5.421 ( 0.000 -9.065 0.000) 9.065 5.683 ( -0.000 40.794 -0.000) 40.794 5.826 ( 0.000 -4.858 0.000) 4.858 5.936 ( 0.000 -18.151 0.000) 18.151 6.449 ( 0.000 -46.653 0.000) 46.653 7.225 ( 0.000 -21.789 0.000) 21.789 7.477 ( 0.000 -0.866 0.000) 0.866 7.721 ( 0.000 -18.212 0.000) 18.212 7.919 ( 0.000 -38.320 0.000) 38.320 8.018 ( 0.000 -31.343 0.000) 31.343 8.805 ( 0.000 -19.240 0.000) 19.240 8.807 ( 0.000 -3.774 0.000) 3.774 9.771 ( 0.000 -64.387 0.000) 64.387 10.493 ( 0.000 -55.932 0.000) 55.932 11.127 ( 0.000 -50.899 0.000) 50.899 13.412 ( 0.000 -5.864 0.000) 5.864 14.345 ( -0.000 7.762 -0.000) 7.762 15.155 ( 0.000 -1.809 0.000) 1.809 15.382 ( -0.000 10.420 -0.000) 10.420 15.539 ( -0.000 10.578 -0.000) 10.578 15.950 ( -0.000 9.425 -0.000) 9.425 16.668 ( -0.000 30.137 -0.000) 30.137 22.242 ( 0.000 -22.496 0.000) 22.496 22.486 ( 0.000 -22.808 0.000) 22.808 ======================= Grid point 307 (80/84) ======================= q-point: (-0.62 -0.38 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.139 ( 3.210 -7.660 0.000) 8.305 2.164 ( 17.245 -13.781 0.000) 22.075 2.417 ( 13.632 -11.841 0.000) 18.057 2.519 ( 3.328 -12.887 0.000) 13.309 3.090 ( 1.298 -7.432 0.000) 7.545 3.288 ( 7.052 -4.529 0.000) 8.381 3.609 ( -1.485 -2.963 0.000) 3.314 3.983 ( 0.518 -12.584 0.000) 12.595 4.268 ( 24.847 -24.359 0.000) 34.795 4.755 ( 0.496 2.094 -0.000) 2.152 5.201 ( 7.437 -8.386 0.000) 11.209 5.268 ( -2.976 -10.954 0.000) 11.351 5.304 ( 10.755 -29.413 0.000) 31.318 5.812 ( 28.256 -1.517 0.000) 28.296 5.945 ( 31.563 -9.685 0.000) 33.015 5.984 ( 43.744 -16.132 0.000) 46.624 6.361 ( 0.126 19.388 -0.000) 19.389 6.640 ( -11.901 -7.414 -0.000) 14.021 7.202 ( -5.244 -9.737 0.000) 11.059 7.309 ( -19.140 8.349 -0.000) 20.882 7.379 ( 6.322 -47.965 0.000) 48.380 7.621 ( 7.498 -32.043 0.000) 32.908 8.279 ( 30.940 -56.100 0.000) 64.066 8.677 ( 4.935 -20.032 0.000) 20.631 8.867 ( 10.485 -26.029 0.000) 28.062 9.627 ( 35.428 -50.287 0.000) 61.513 10.370 ( 10.595 -34.741 0.000) 36.320 13.366 ( -2.993 2.898 -0.000) 4.167 14.451 ( -3.200 5.951 -0.000) 6.757 15.190 ( -8.681 11.823 -0.000) 14.668 15.514 ( -7.147 10.391 -0.000) 12.612 15.721 ( -0.778 6.575 -0.000) 6.621 16.104 ( -1.101 6.047 -0.000) 6.147 17.139 ( -16.562 30.769 -0.000) 34.943 21.916 ( 10.186 -19.162 0.000) 21.701 22.019 ( 20.024 -38.024 0.000) 42.975 ======================= Grid point 341 (81/84) ======================= q-point: (-0.58 -0.42 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.933 ( 0.000 -17.282 0.000) 17.282 2.121 ( 0.000 -6.709 0.000) 6.709 2.228 ( 0.000 -13.395 0.000) 13.395 2.486 ( 0.000 -18.953 0.000) 18.953 3.136 ( 0.000 -0.596 0.000) 0.596 3.166 ( 0.000 -7.171 0.000) 7.171 3.618 ( 0.000 -9.985 0.000) 9.985 3.983 ( 0.000 -25.131 0.000) 25.131 3.994 ( 0.000 -18.802 0.000) 18.802 4.860 ( -0.000 5.191 -0.000) 5.191 4.930 ( -0.000 3.265 -0.000) 3.265 5.209 ( -0.000 3.502 -0.000) 3.502 5.222 ( 0.000 -8.263 0.000) 8.263 5.469 ( 0.000 -50.404 0.000) 50.404 5.536 ( 0.000 -21.626 0.000) 21.626 5.737 ( 0.000 -5.600 0.000) 5.600 6.358 ( -0.000 19.322 -0.000) 19.322 6.850 ( 0.000 -14.777 0.000) 14.777 7.261 ( 0.000 -26.927 0.000) 26.927 7.328 ( 0.000 -20.967 0.000) 20.967 7.471 ( 0.000 -22.836 0.000) 22.836 7.516 ( -0.000 6.404 -0.000) 6.404 7.948 ( 0.000 -73.976 0.000) 73.976 8.746 ( 0.000 -2.510 0.000) 2.510 8.756 ( 0.000 -28.007 0.000) 28.007 9.159 ( 0.000 -70.978 0.000) 70.978 10.264 ( 0.000 -39.054 0.000) 39.054 13.400 ( -0.000 3.706 -0.000) 3.706 14.483 ( -0.000 5.870 -0.000) 5.870 15.293 ( -0.000 16.533 -0.000) 16.533 15.595 ( -0.000 10.702 -0.000) 10.702 15.720 ( -0.000 7.507 -0.000) 7.507 16.111 ( -0.000 6.793 -0.000) 6.793 17.312 ( -0.000 33.625 -0.000) 33.625 21.797 ( 0.000 -47.839 0.000) 47.839 21.816 ( 0.000 -18.775 0.000) 18.775 ======================= Grid point 343 (82/84) ======================= q-point: ( 0.42 0.58 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.884 ( 16.087 -16.087 0.000) 22.751 2.007 ( 4.977 -4.977 0.000) 7.039 2.132 ( 21.334 -21.334 0.000) 30.171 2.180 ( 12.003 -12.003 0.000) 16.974 3.037 ( -1.632 1.632 -0.000) 2.307 3.191 ( 5.281 -5.281 0.000) 7.469 3.467 ( 10.267 -10.267 0.000) 14.519 3.766 ( 8.565 -8.565 0.000) 12.112 3.801 ( 20.643 -20.643 0.000) 29.193 4.724 ( 25.349 -25.349 0.000) 35.849 4.779 ( -2.195 2.195 -0.000) 3.105 5.052 ( 4.856 -4.856 0.000) 6.868 5.154 ( 1.363 -1.363 0.000) 1.928 5.621 ( 28.375 -28.375 0.000) 40.128 5.716 ( 8.991 -8.991 0.000) 12.716 5.722 ( 21.693 -21.693 0.000) 30.679 6.110 ( 29.672 -29.672 0.000) 41.963 6.519 ( 28.082 -28.082 0.000) 39.714 6.619 ( -4.919 4.919 -0.000) 6.957 7.068 ( 2.007 -2.007 0.000) 2.838 7.196 ( 6.922 -6.922 0.000) 9.789 7.317 ( 35.024 -35.024 0.000) 49.531 7.764 ( -25.049 25.049 -0.000) 35.424 8.112 ( 24.237 -24.237 0.000) 34.277 8.504 ( 13.465 -13.465 0.000) 19.042 8.993 ( 18.880 -18.880 0.000) 26.701 9.776 ( 24.238 -24.238 0.000) 34.278 13.454 ( -4.641 4.641 -0.000) 6.564 14.540 ( -3.041 3.041 -0.000) 4.301 15.536 ( -20.634 20.634 -0.000) 29.180 15.697 ( -7.616 7.616 -0.000) 10.771 15.814 ( -2.738 2.738 -0.000) 3.872 16.192 ( -2.719 2.719 -0.000) 3.845 17.680 ( -21.291 21.291 -0.000) 30.110 21.163 ( 43.439 -43.439 0.000) 61.432 21.640 ( 8.030 -8.030 0.000) 11.356 ======================= Grid point 378 (83/84) ======================= q-point: (-0.54 -0.46 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.614 ( 0.000 -13.860 0.000) 13.860 1.931 ( 0.000 -34.455 0.000) 34.455 1.988 ( 0.000 -6.885 0.000) 6.885 1.995 ( 0.000 -9.379 0.000) 9.379 3.098 ( 0.000 -0.707 0.000) 0.707 3.104 ( 0.000 -2.979 0.000) 2.979 3.331 ( 0.000 -15.888 0.000) 15.888 3.544 ( 0.000 -16.331 0.000) 16.331 3.680 ( 0.000 -12.304 0.000) 12.304 4.421 ( 0.000 -61.353 0.000) 61.353 4.921 ( -0.000 2.020 -0.000) 2.020 4.972 ( -0.000 0.596 -0.000) 0.596 5.123 ( 0.000 -4.524 0.000) 4.524 5.147 ( 0.000 -15.189 0.000) 15.189 5.263 ( -0.000 1.875 -0.000) 1.875 5.592 ( 0.000 -9.877 0.000) 9.877 5.911 ( 0.000 -56.134 0.000) 56.134 6.312 ( 0.000 -58.893 0.000) 58.893 6.793 ( 0.000 -9.802 0.000) 9.802 6.875 ( 0.000 -12.367 0.000) 12.367 7.062 ( 0.000 -4.019 0.000) 4.019 7.135 ( 0.000 -11.113 0.000) 11.113 7.760 ( -0.000 6.537 -0.000) 6.537 8.270 ( 0.000 -2.470 0.000) 2.470 8.360 ( 0.000 -14.849 0.000) 14.849 8.708 ( 0.000 -1.364 0.000) 1.364 9.516 ( 0.000 -37.253 0.000) 37.253 13.506 ( -0.000 5.575 -0.000) 5.575 14.570 ( -0.000 2.965 -0.000) 2.965 15.785 ( -0.000 7.864 -0.000) 7.864 15.800 ( -0.000 32.399 -0.000) 32.399 15.832 ( -0.000 3.843 -0.000) 3.843 16.214 ( -0.000 3.509 -0.000) 3.509 17.899 ( -0.000 22.744 -0.000) 22.744 20.647 ( 0.000 -62.833 0.000) 62.833 21.574 ( 0.000 -4.928 0.000) 4.928 ======================= Grid point 416 (84/84) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.458 ( 0.000 -0.000 0.000) 0.000 1.458 ( 0.000 0.000 0.000) 0.000 1.895 ( 0.000 -0.000 0.000) 0.000 1.895 ( 0.000 0.000 0.000) 0.000 3.054 ( 0.000 0.000 0.000) 0.000 3.054 ( 0.000 0.000 0.000) 0.000 3.148 ( 0.000 0.000 0.000) 0.000 3.391 ( 0.000 0.000 0.000) 0.000 3.391 ( 0.000 -0.000 0.000) 0.000 3.599 ( 0.000 -0.000 0.000) 0.000 4.936 ( 0.000 -0.000 0.000) 0.000 4.936 ( 0.000 0.000 0.000) 0.000 5.028 ( 0.000 -0.000 0.000) 0.000 5.028 ( 0.000 -0.000 0.000) 0.000 5.282 ( 0.000 -0.000 0.000) 0.000 5.282 ( 0.000 0.000 0.000) 0.000 5.335 ( 0.000 -0.000 0.000) 0.000 5.789 ( 0.000 0.000 0.000) 0.000 6.756 ( 0.000 -0.000 0.000) 0.000 6.756 ( 0.000 0.000 0.000) 0.000 7.027 ( 0.000 -0.000 0.000) 0.000 7.027 ( 0.000 0.000 0.000) 0.000 7.728 ( 0.000 -0.000 0.000) 0.000 8.199 ( 0.000 0.000 0.000) 0.000 8.694 ( 0.000 -0.000 0.000) 0.000 8.694 ( 0.000 -0.000 0.000) 0.000 8.862 ( 0.000 0.000 0.000) 0.000 13.569 ( 0.000 0.000 0.000) 0.000 14.600 ( 0.000 0.000 0.000) 0.000 15.870 ( 0.000 -0.000 0.000) 0.000 15.870 ( 0.000 -0.000 0.000) 0.000 16.249 ( 0.000 -0.000 0.000) 0.000 16.249 ( 0.000 0.000 0.000) 0.000 18.129 ( 0.000 -0.000 0.000) 0.000 19.849 ( 0.000 -0.000 0.000) 0.000 21.554 ( 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 3/24336 10.0 2774.792 2774.792 780.952 -0.000 -0.000 -0.000 3/24336 20.0 185.179 185.179 127.611 -0.000 -0.000 -0.000 3/24336 30.0 54.372 54.372 39.437 -0.000 -0.000 -0.000 3/24336 40.0 27.321 27.321 18.501 -0.000 -0.000 -0.000 3/24336 50.0 17.913 17.913 11.022 -0.000 -0.000 -0.000 3/24336 60.0 13.710 13.710 7.578 -0.000 -0.000 -0.000 3/24336 70.0 11.520 11.520 5.706 -0.000 -0.000 -0.000 3/24336 80.0 10.232 10.232 4.564 -0.000 -0.000 -0.000 3/24336 90.0 9.380 9.380 3.806 -0.000 -0.000 -0.000 3/24336 100.0 8.755 8.755 3.269 -0.000 -0.000 -0.000 3/24336 110.0 8.253 8.253 2.870 -0.000 -0.000 -0.000 3/24336 120.0 7.825 7.825 2.561 -0.000 -0.000 -0.000 3/24336 130.0 7.446 7.446 2.316 -0.000 -0.000 -0.000 3/24336 140.0 7.101 7.101 2.116 -0.000 -0.000 -0.000 3/24336 150.0 6.784 6.784 1.950 -0.000 -0.000 -0.000 3/24336 160.0 6.491 6.491 1.809 -0.000 -0.000 -0.000 3/24336 170.0 6.218 6.218 1.689 -0.000 -0.000 -0.000 3/24336 180.0 5.965 5.965 1.584 -0.000 -0.000 -0.000 3/24336 190.0 5.728 5.728 1.493 -0.000 -0.000 -0.000 3/24336 200.0 5.507 5.507 1.412 -0.000 -0.000 -0.000 3/24336 210.0 5.301 5.301 1.339 -0.000 -0.000 -0.000 3/24336 220.0 5.107 5.107 1.274 -0.000 -0.000 -0.000 3/24336 230.0 4.926 4.926 1.216 -0.000 -0.000 -0.000 3/24336 240.0 4.756 4.756 1.163 -0.000 -0.000 -0.000 3/24336 250.0 4.597 4.597 1.114 -0.000 -0.000 -0.000 3/24336 260.0 4.447 4.447 1.069 -0.000 -0.000 -0.000 3/24336 270.0 4.306 4.306 1.028 -0.000 -0.000 -0.000 3/24336 280.0 4.173 4.173 0.991 -0.000 -0.000 -0.000 3/24336 290.0 4.047 4.047 0.955 -0.000 -0.000 -0.000 3/24336 300.0 3.928 3.928 0.923 -0.000 -0.000 -0.000 3/24336 310.0 3.816 3.816 0.892 -0.000 -0.000 -0.000 3/24336 320.0 3.710 3.710 0.864 -0.000 -0.000 -0.000 3/24336 330.0 3.609 3.609 0.837 -0.000 -0.000 -0.000 3/24336 340.0 3.513 3.513 0.812 -0.000 -0.000 -0.000 3/24336 350.0 3.422 3.422 0.789 -0.000 -0.000 -0.000 3/24336 360.0 3.336 3.336 0.767 -0.000 -0.000 -0.000 3/24336 370.0 3.253 3.253 0.746 -0.000 -0.000 -0.000 3/24336 380.0 3.174 3.174 0.726 -0.000 -0.000 -0.000 3/24336 390.0 3.099 3.099 0.707 -0.000 -0.000 -0.000 3/24336 400.0 3.028 3.028 0.689 -0.000 -0.000 -0.000 3/24336 410.0 2.959 2.959 0.672 -0.000 -0.000 -0.000 3/24336 420.0 2.893 2.893 0.656 -0.000 -0.000 -0.000 3/24336 430.0 2.831 2.831 0.641 -0.000 -0.000 -0.000 3/24336 440.0 2.770 2.770 0.626 -0.000 -0.000 -0.000 3/24336 450.0 2.712 2.712 0.612 -0.000 -0.000 -0.000 3/24336 460.0 2.657 2.657 0.599 -0.000 -0.000 -0.000 3/24336 470.0 2.604 2.604 0.586 -0.000 -0.000 -0.000 3/24336 480.0 2.552 2.552 0.574 -0.000 -0.000 -0.000 3/24336 490.0 2.503 2.503 0.562 -0.000 -0.000 -0.000 3/24336 500.0 2.455 2.455 0.551 -0.000 -0.000 -0.000 3/24336 510.0 2.410 2.410 0.540 -0.000 -0.000 -0.000 3/24336 520.0 2.366 2.366 0.530 -0.000 -0.000 -0.000 3/24336 530.0 2.323 2.323 0.520 -0.000 -0.000 -0.000 3/24336 540.0 2.282 2.282 0.510 -0.000 -0.000 -0.000 3/24336 550.0 2.242 2.242 0.501 -0.000 -0.000 -0.000 3/24336 560.0 2.204 2.204 0.492 -0.000 -0.000 -0.000 3/24336 570.0 2.167 2.167 0.483 -0.000 -0.000 -0.000 3/24336 580.0 2.131 2.131 0.475 -0.000 -0.000 -0.000 3/24336 590.0 2.096 2.096 0.467 -0.000 -0.000 -0.000 3/24336 600.0 2.062 2.062 0.459 -0.000 -0.000 -0.000 3/24336 610.0 2.030 2.030 0.451 -0.000 -0.000 -0.000 3/24336 620.0 1.998 1.998 0.444 -0.000 -0.000 -0.000 3/24336 630.0 1.967 1.967 0.437 -0.000 -0.000 -0.000 3/24336 640.0 1.938 1.938 0.430 -0.000 -0.000 -0.000 3/24336 650.0 1.909 1.909 0.424 -0.000 -0.000 -0.000 3/24336 660.0 1.881 1.881 0.417 -0.000 -0.000 -0.000 3/24336 670.0 1.854 1.854 0.411 -0.000 -0.000 -0.000 3/24336 680.0 1.827 1.827 0.405 -0.000 -0.000 -0.000 3/24336 690.0 1.801 1.801 0.399 -0.000 -0.000 -0.000 3/24336 700.0 1.776 1.776 0.393 -0.000 -0.000 -0.000 3/24336 710.0 1.752 1.752 0.388 -0.000 -0.000 -0.000 3/24336 720.0 1.728 1.728 0.383 -0.000 -0.000 -0.000 3/24336 730.0 1.705 1.705 0.377 -0.000 -0.000 -0.000 3/24336 740.0 1.683 1.683 0.372 -0.000 -0.000 -0.000 3/24336 750.0 1.661 1.661 0.367 -0.000 -0.000 -0.000 3/24336 760.0 1.640 1.640 0.362 -0.000 -0.000 -0.000 3/24336 770.0 1.619 1.619 0.358 -0.000 -0.000 -0.000 3/24336 780.0 1.599 1.599 0.353 -0.000 -0.000 -0.000 3/24336 790.0 1.579 1.579 0.349 -0.000 -0.000 -0.000 3/24336 800.0 1.559 1.559 0.344 -0.000 -0.000 -0.000 3/24336 810.0 1.541 1.541 0.340 -0.000 -0.000 -0.000 3/24336 820.0 1.522 1.522 0.336 -0.000 -0.000 -0.000 3/24336 830.0 1.504 1.504 0.332 -0.000 -0.000 -0.000 3/24336 840.0 1.487 1.487 0.328 -0.000 -0.000 -0.000 3/24336 850.0 1.470 1.470 0.324 -0.000 -0.000 -0.000 3/24336 860.0 1.453 1.453 0.320 -0.000 -0.000 -0.000 3/24336 870.0 1.436 1.436 0.317 -0.000 -0.000 -0.000 3/24336 880.0 1.420 1.420 0.313 -0.000 -0.000 -0.000 3/24336 890.0 1.405 1.405 0.309 -0.000 -0.000 -0.000 3/24336 900.0 1.389 1.389 0.306 -0.000 -0.000 -0.000 3/24336 910.0 1.374 1.374 0.303 -0.000 -0.000 -0.000 3/24336 920.0 1.360 1.360 0.299 -0.000 -0.000 -0.000 3/24336 930.0 1.345 1.345 0.296 -0.000 -0.000 -0.000 3/24336 940.0 1.331 1.331 0.293 -0.000 -0.000 -0.000 3/24336 950.0 1.317 1.317 0.290 -0.000 -0.000 -0.000 3/24336 960.0 1.304 1.304 0.287 -0.000 -0.000 -0.000 3/24336 970.0 1.291 1.291 0.284 -0.000 -0.000 -0.000 3/24336 980.0 1.278 1.278 0.281 -0.000 -0.000 -0.000 3/24336 990.0 1.265 1.265 0.278 -0.000 -0.000 -0.000 3/24336 1000.0 1.252 1.252 0.275 -0.000 -0.000 -0.000 3/24336 Thermal conductivity related properties were written into "kappa-m11352.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:30:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|