----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 01:19:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 216 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.837308578943452 0.000000000000000 0.000000000000000 b -1.918654289471727 3.323206711524993 0.000000000000000 c 0.000000000000000 0.000000000000000 7.107500120000000 Atomic positions (fractional): *1 Ho 0.33333333333333 0.66666666666667 0.30528929182110 164.930 2 Ho 0.66666666666667 0.33333333333333 0.69471070817890 164.930 *3 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 *4 O 0.33333333333333 0.66666666666667 0.61976810021854 15.999 5 O 0.66666666666667 0.33333333333333 0.38023189978146 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.837308578943452 0.000000000000000 0.000000000000000 b -1.918654289471727 3.323206711524993 0.000000000000000 c 0.000000000000000 0.000000000000000 7.107500120000000 Atomic positions (fractional): *1 Ho 0.33333333333333 0.66666666666667 0.30528929182110 164.930 > 1 2 Ho 0.66666666666667 0.33333333333333 0.69471070817890 164.930 > 2 *3 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 3 *4 O 0.33333333333333 0.66666666666667 0.61976810021854 15.999 > 4 5 O 0.66666666666667 0.33333333333333 0.38023189978146 15.999 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.511925736830356 0.000000000000000 0.000000000000000 b -5.755962868415181 9.969620134574980 0.000000000000000 c 0.000000000000000 0.000000000000000 14.215000240000000 Atomic positions (fractional): *1 Ho 0.11111111111111 0.22222222222222 0.15264464591055 164.930 > 1 2 Ho 0.44444444444444 0.22222222222222 0.15264464591055 164.930 > 1 3 Ho 0.77777777777778 0.22222222222222 0.15264464591055 164.930 > 1 4 Ho 0.11111111111111 0.55555555555556 0.15264464591055 164.930 > 1 5 Ho 0.44444444444444 0.55555555555556 0.15264464591055 164.930 > 1 6 Ho 0.77777777777778 0.55555555555556 0.15264464591055 164.930 > 1 7 Ho 0.11111111111111 0.88888888888889 0.15264464591055 164.930 > 1 8 Ho 0.44444444444444 0.88888888888889 0.15264464591055 164.930 > 1 9 Ho 0.77777777777778 0.88888888888889 0.15264464591055 164.930 > 1 10 Ho 0.11111111111111 0.22222222222222 0.65264464591055 164.930 > 1 11 Ho 0.44444444444444 0.22222222222222 0.65264464591055 164.930 > 1 12 Ho 0.77777777777778 0.22222222222222 0.65264464591055 164.930 > 1 13 Ho 0.11111111111111 0.55555555555556 0.65264464591055 164.930 > 1 14 Ho 0.44444444444444 0.55555555555556 0.65264464591055 164.930 > 1 15 Ho 0.77777777777778 0.55555555555556 0.65264464591055 164.930 > 1 16 Ho 0.11111111111111 0.88888888888889 0.65264464591055 164.930 > 1 17 Ho 0.44444444444444 0.88888888888889 0.65264464591055 164.930 > 1 18 Ho 0.77777777777778 0.88888888888889 0.65264464591055 164.930 > 1 19 Ho 0.22222222222222 0.11111111111111 0.34735535408945 164.930 > 2 20 Ho 0.55555555555556 0.11111111111111 0.34735535408945 164.930 > 2 21 Ho 0.88888888888889 0.11111111111111 0.34735535408945 164.930 > 2 22 Ho 0.22222222222222 0.44444444444444 0.34735535408945 164.930 > 2 23 Ho 0.55555555555556 0.44444444444444 0.34735535408945 164.930 > 2 24 Ho 0.88888888888889 0.44444444444444 0.34735535408945 164.930 > 2 25 Ho 0.22222222222222 0.77777777777778 0.34735535408945 164.930 > 2 26 Ho 0.55555555555556 0.77777777777778 0.34735535408945 164.930 > 2 27 Ho 0.88888888888889 0.77777777777778 0.34735535408945 164.930 > 2 28 Ho 0.22222222222222 0.11111111111111 0.84735535408945 164.930 > 2 29 Ho 0.55555555555556 0.11111111111111 0.84735535408945 164.930 > 2 30 Ho 0.88888888888889 0.11111111111111 0.84735535408945 164.930 > 2 31 Ho 0.22222222222222 0.44444444444444 0.84735535408945 164.930 > 2 32 Ho 0.55555555555556 0.44444444444444 0.84735535408945 164.930 > 2 33 Ho 0.88888888888889 0.44444444444444 0.84735535408945 164.930 > 2 34 Ho 0.22222222222222 0.77777777777778 0.84735535408945 164.930 > 2 35 Ho 0.55555555555556 0.77777777777778 0.84735535408945 164.930 > 2 36 Ho 0.88888888888889 0.77777777777778 0.84735535408945 164.930 > 2 *37 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 3 38 Te 0.33333333333333 0.00000000000000 0.00000000000000 127.600 > 3 39 Te 0.66666666666667 0.00000000000000 0.00000000000000 127.600 > 3 40 Te 0.00000000000000 0.33333333333333 0.00000000000000 127.600 > 3 41 Te 0.33333333333333 0.33333333333333 0.00000000000000 127.600 > 3 42 Te 0.66666666666667 0.33333333333333 0.00000000000000 127.600 > 3 43 Te 0.00000000000000 0.66666666666667 0.00000000000000 127.600 > 3 44 Te 0.33333333333333 0.66666666666667 0.00000000000000 127.600 > 3 45 Te 0.66666666666667 0.66666666666667 0.00000000000000 127.600 > 3 46 Te 0.00000000000000 0.00000000000000 0.50000000000000 127.600 > 3 47 Te 0.33333333333333 0.00000000000000 0.50000000000000 127.600 > 3 48 Te 0.66666666666667 0.00000000000000 0.50000000000000 127.600 > 3 49 Te 0.00000000000000 0.33333333333333 0.50000000000000 127.600 > 3 50 Te 0.33333333333333 0.33333333333333 0.50000000000000 127.600 > 3 51 Te 0.66666666666667 0.33333333333333 0.50000000000000 127.600 > 3 52 Te 0.00000000000000 0.66666666666667 0.50000000000000 127.600 > 3 53 Te 0.33333333333333 0.66666666666667 0.50000000000000 127.600 > 3 54 Te 0.66666666666667 0.66666666666667 0.50000000000000 127.600 > 3 *55 O 0.11111111111111 0.22222222222222 0.30988405010927 15.999 > 4 56 O 0.44444444444444 0.22222222222222 0.30988405010927 15.999 > 4 57 O 0.77777777777778 0.22222222222222 0.30988405010927 15.999 > 4 58 O 0.11111111111111 0.55555555555556 0.30988405010927 15.999 > 4 59 O 0.44444444444444 0.55555555555556 0.30988405010927 15.999 > 4 60 O 0.77777777777778 0.55555555555556 0.30988405010927 15.999 > 4 61 O 0.11111111111111 0.88888888888889 0.30988405010927 15.999 > 4 62 O 0.44444444444444 0.88888888888889 0.30988405010927 15.999 > 4 63 O 0.77777777777778 0.88888888888889 0.30988405010927 15.999 > 4 64 O 0.11111111111111 0.22222222222222 0.80988405010927 15.999 > 4 65 O 0.44444444444444 0.22222222222222 0.80988405010927 15.999 > 4 66 O 0.77777777777778 0.22222222222222 0.80988405010927 15.999 > 4 67 O 0.11111111111111 0.55555555555556 0.80988405010927 15.999 > 4 68 O 0.44444444444444 0.55555555555556 0.80988405010927 15.999 > 4 69 O 0.77777777777778 0.55555555555556 0.80988405010927 15.999 > 4 70 O 0.11111111111111 0.88888888888889 0.80988405010927 15.999 > 4 71 O 0.44444444444444 0.88888888888889 0.80988405010927 15.999 > 4 72 O 0.77777777777778 0.88888888888889 0.80988405010927 15.999 > 4 73 O 0.22222222222222 0.11111111111111 0.19011594989073 15.999 > 5 74 O 0.55555555555556 0.11111111111111 0.19011594989073 15.999 > 5 75 O 0.88888888888889 0.11111111111111 0.19011594989073 15.999 > 5 76 O 0.22222222222222 0.44444444444444 0.19011594989073 15.999 > 5 77 O 0.55555555555556 0.44444444444444 0.19011594989073 15.999 > 5 78 O 0.88888888888889 0.44444444444444 0.19011594989073 15.999 > 5 79 O 0.22222222222222 0.77777777777778 0.19011594989073 15.999 > 5 80 O 0.55555555555556 0.77777777777778 0.19011594989073 15.999 > 5 81 O 0.88888888888889 0.77777777777778 0.19011594989073 15.999 > 5 82 O 0.22222222222222 0.11111111111111 0.69011594989073 15.999 > 5 83 O 0.55555555555556 0.11111111111111 0.69011594989073 15.999 > 5 84 O 0.88888888888889 0.11111111111111 0.69011594989073 15.999 > 5 85 O 0.22222222222222 0.44444444444444 0.69011594989073 15.999 > 5 86 O 0.55555555555556 0.44444444444444 0.69011594989073 15.999 > 5 87 O 0.88888888888889 0.44444444444444 0.69011594989073 15.999 > 5 88 O 0.22222222222222 0.77777777777778 0.69011594989073 15.999 > 5 89 O 0.55555555555556 0.77777777777778 0.69011594989073 15.999 > 5 90 O 0.88888888888889 0.77777777777778 0.69011594989073 15.999 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.4283536 -0.0000000 0.0000000 -0.0000000 7.4283536 0.0000000 0.0000000 0.0000000 6.5678266 -------------------------- Born effective charges -------------------------- 1 Ho 3.6285057 -0.0000000 0.0000000 0.0000000 3.6285057 0.0000000 0.0000000 0.0000000 4.5320861 2 Ho 3.6285057 -0.0000000 0.0000000 0.0000000 3.6285057 0.0000000 0.0000000 0.0000000 4.5320861 3 Te -2.0490963 0.0000000 0.0000000 0.0000000 -2.0490963 0.0000000 0.0000000 0.0000000 -2.3831581 4 O -2.6039576 0.0000000 0.0000000 -0.0000000 -2.6039576 0.0000000 0.0000000 0.0000000 -3.3405071 5 O -2.6039576 0.0000000 0.0000000 -0.0000000 -2.6039576 0.0000000 0.0000000 0.0000000 -3.3405071 ---------------------------------------------------------------------------- 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: 270/270 Permutation basis: 2400/2400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 224 Number of blocks in projector: 224 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (224, 218), data: False |-- (56, 53), data: True |-- (66, 66), data: True |-- (102, 99), data: True ----- Solver_atoms: 1 -- 90 / 90 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.091 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.097 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 270/270 Permutation basis: 2400/2400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 224 Number of blocks in projector: 224 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (224, 218), data: False |-- (56, 53), data: True |-- (66, 66), data: True |-- (102, 99), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 01:19:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 01:19:52]------------------------- 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): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.837308578943452 0.000000000000000 0.000000000000000 b -1.918654289471727 3.323206711524993 0.000000000000000 c 0.000000000000000 0.000000000000000 7.107500120000000 Atomic positions (fractional): 1 Ho 0.33333333333333 0.66666666666667 0.30528929182110 164.930 2 Ho 0.66666666666667 0.33333333333333 0.69471070817890 164.930 3 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 4 O 0.33333333333333 0.66666666666667 0.61976810021854 15.999 5 O 0.66666666666667 0.33333333333333 0.38023189978146 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.511925736830356 0.000000000000000 0.000000000000000 b -5.755962868415181 9.969620134574980 0.000000000000000 c 0.000000000000000 0.000000000000000 14.215000240000000 Atomic positions (fractional): 1 Ho 0.11111111111111 0.22222222222222 0.15264464591055 164.930 > 1 2 Ho 0.44444444444444 0.22222222222222 0.15264464591055 164.930 > 1 3 Ho 0.77777777777778 0.22222222222222 0.15264464591055 164.930 > 1 4 Ho 0.11111111111111 0.55555555555556 0.15264464591055 164.930 > 1 5 Ho 0.44444444444444 0.55555555555556 0.15264464591055 164.930 > 1 6 Ho 0.77777777777778 0.55555555555556 0.15264464591055 164.930 > 1 7 Ho 0.11111111111111 0.88888888888889 0.15264464591055 164.930 > 1 8 Ho 0.44444444444444 0.88888888888889 0.15264464591055 164.930 > 1 9 Ho 0.77777777777778 0.88888888888889 0.15264464591055 164.930 > 1 10 Ho 0.11111111111111 0.22222222222222 0.65264464591055 164.930 > 1 11 Ho 0.44444444444444 0.22222222222222 0.65264464591055 164.930 > 1 12 Ho 0.77777777777778 0.22222222222222 0.65264464591055 164.930 > 1 13 Ho 0.11111111111111 0.55555555555556 0.65264464591055 164.930 > 1 14 Ho 0.44444444444444 0.55555555555556 0.65264464591055 164.930 > 1 15 Ho 0.77777777777778 0.55555555555556 0.65264464591055 164.930 > 1 16 Ho 0.11111111111111 0.88888888888889 0.65264464591055 164.930 > 1 17 Ho 0.44444444444444 0.88888888888889 0.65264464591055 164.930 > 1 18 Ho 0.77777777777778 0.88888888888889 0.65264464591055 164.930 > 1 19 Ho 0.22222222222222 0.11111111111111 0.34735535408945 164.930 > 19 20 Ho 0.55555555555556 0.11111111111111 0.34735535408945 164.930 > 19 21 Ho 0.88888888888889 0.11111111111111 0.34735535408945 164.930 > 19 22 Ho 0.22222222222222 0.44444444444444 0.34735535408945 164.930 > 19 23 Ho 0.55555555555556 0.44444444444444 0.34735535408945 164.930 > 19 24 Ho 0.88888888888889 0.44444444444444 0.34735535408945 164.930 > 19 25 Ho 0.22222222222222 0.77777777777778 0.34735535408945 164.930 > 19 26 Ho 0.55555555555556 0.77777777777778 0.34735535408945 164.930 > 19 27 Ho 0.88888888888889 0.77777777777778 0.34735535408945 164.930 > 19 28 Ho 0.22222222222222 0.11111111111111 0.84735535408945 164.930 > 19 29 Ho 0.55555555555556 0.11111111111111 0.84735535408945 164.930 > 19 30 Ho 0.88888888888889 0.11111111111111 0.84735535408945 164.930 > 19 31 Ho 0.22222222222222 0.44444444444444 0.84735535408945 164.930 > 19 32 Ho 0.55555555555556 0.44444444444444 0.84735535408945 164.930 > 19 33 Ho 0.88888888888889 0.44444444444444 0.84735535408945 164.930 > 19 34 Ho 0.22222222222222 0.77777777777778 0.84735535408945 164.930 > 19 35 Ho 0.55555555555556 0.77777777777778 0.84735535408945 164.930 > 19 36 Ho 0.88888888888889 0.77777777777778 0.84735535408945 164.930 > 19 37 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 37 38 Te 0.33333333333333 0.00000000000000 0.00000000000000 127.600 > 37 39 Te 0.66666666666667 0.00000000000000 0.00000000000000 127.600 > 37 40 Te 0.00000000000000 0.33333333333333 0.00000000000000 127.600 > 37 41 Te 0.33333333333333 0.33333333333333 0.00000000000000 127.600 > 37 42 Te 0.66666666666667 0.33333333333333 0.00000000000000 127.600 > 37 43 Te 0.00000000000000 0.66666666666667 0.00000000000000 127.600 > 37 44 Te 0.33333333333333 0.66666666666667 0.00000000000000 127.600 > 37 45 Te 0.66666666666667 0.66666666666667 0.00000000000000 127.600 > 37 46 Te 0.00000000000000 0.00000000000000 0.50000000000000 127.600 > 37 47 Te 0.33333333333333 0.00000000000000 0.50000000000000 127.600 > 37 48 Te 0.66666666666667 0.00000000000000 0.50000000000000 127.600 > 37 49 Te 0.00000000000000 0.33333333333333 0.50000000000000 127.600 > 37 50 Te 0.33333333333333 0.33333333333333 0.50000000000000 127.600 > 37 51 Te 0.66666666666667 0.33333333333333 0.50000000000000 127.600 > 37 52 Te 0.00000000000000 0.66666666666667 0.50000000000000 127.600 > 37 53 Te 0.33333333333333 0.66666666666667 0.50000000000000 127.600 > 37 54 Te 0.66666666666667 0.66666666666667 0.50000000000000 127.600 > 37 55 O 0.11111111111111 0.22222222222222 0.30988405010927 15.999 > 55 56 O 0.44444444444444 0.22222222222222 0.30988405010927 15.999 > 55 57 O 0.77777777777778 0.22222222222222 0.30988405010927 15.999 > 55 58 O 0.11111111111111 0.55555555555556 0.30988405010927 15.999 > 55 59 O 0.44444444444444 0.55555555555556 0.30988405010927 15.999 > 55 60 O 0.77777777777778 0.55555555555556 0.30988405010927 15.999 > 55 61 O 0.11111111111111 0.88888888888889 0.30988405010927 15.999 > 55 62 O 0.44444444444444 0.88888888888889 0.30988405010927 15.999 > 55 63 O 0.77777777777778 0.88888888888889 0.30988405010927 15.999 > 55 64 O 0.11111111111111 0.22222222222222 0.80988405010927 15.999 > 55 65 O 0.44444444444444 0.22222222222222 0.80988405010927 15.999 > 55 66 O 0.77777777777778 0.22222222222222 0.80988405010927 15.999 > 55 67 O 0.11111111111111 0.55555555555556 0.80988405010927 15.999 > 55 68 O 0.44444444444444 0.55555555555556 0.80988405010927 15.999 > 55 69 O 0.77777777777778 0.55555555555556 0.80988405010927 15.999 > 55 70 O 0.11111111111111 0.88888888888889 0.80988405010927 15.999 > 55 71 O 0.44444444444444 0.88888888888889 0.80988405010927 15.999 > 55 72 O 0.77777777777778 0.88888888888889 0.80988405010927 15.999 > 55 73 O 0.22222222222222 0.11111111111111 0.19011594989073 15.999 > 73 74 O 0.55555555555556 0.11111111111111 0.19011594989073 15.999 > 73 75 O 0.88888888888889 0.11111111111111 0.19011594989073 15.999 > 73 76 O 0.22222222222222 0.44444444444444 0.19011594989073 15.999 > 73 77 O 0.55555555555556 0.44444444444444 0.19011594989073 15.999 > 73 78 O 0.88888888888889 0.44444444444444 0.19011594989073 15.999 > 73 79 O 0.22222222222222 0.77777777777778 0.19011594989073 15.999 > 73 80 O 0.55555555555556 0.77777777777778 0.19011594989073 15.999 > 73 81 O 0.88888888888889 0.77777777777778 0.19011594989073 15.999 > 73 82 O 0.22222222222222 0.11111111111111 0.69011594989073 15.999 > 73 83 O 0.55555555555556 0.11111111111111 0.69011594989073 15.999 > 73 84 O 0.88888888888889 0.11111111111111 0.69011594989073 15.999 > 73 85 O 0.22222222222222 0.44444444444444 0.69011594989073 15.999 > 73 86 O 0.55555555555556 0.44444444444444 0.69011594989073 15.999 > 73 87 O 0.88888888888889 0.44444444444444 0.69011594989073 15.999 > 73 88 O 0.22222222222222 0.77777777777778 0.69011594989073 15.999 > 73 89 O 0.55555555555556 0.77777777777778 0.69011594989073 15.999 > 73 90 O 0.88888888888889 0.77777777777778 0.69011594989073 15.999 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.4283536 -0.0000000 0.0000000 -0.0000000 7.4283536 0.0000000 0.0000000 0.0000000 6.5678266 -------------------------- Born effective charges -------------------------- 1 Ho 3.6285057 -0.0000000 0.0000000 0.0000000 3.6285057 0.0000000 0.0000000 0.0000000 4.5320861 2 Ho 3.6285057 -0.0000000 0.0000000 0.0000000 3.6285057 0.0000000 0.0000000 0.0000000 4.5320861 3 Te -2.0490963 0.0000000 0.0000000 0.0000000 -2.0490963 0.0000000 0.0000000 0.0000000 -2.3831581 4 O -2.6039576 0.0000000 0.0000000 -0.0000000 -2.6039576 0.0000000 0.0000000 0.0000000 -3.3405071 5 O -2.6039576 0.0000000 0.0000000 -0.0000000 -2.6039576 0.0000000 0.0000000 0.0000000 -3.3405071 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, 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[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000003 (yzy) -0.00000003 (yzy) -0.00000003 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (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 2026-01-09 01:19:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 01:19:56]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.837308578943452 0.000000000000000 0.000000000000000 b -1.918654289471727 3.323206711524993 0.000000000000000 c 0.000000000000000 0.000000000000000 7.107500120000000 Atomic positions (fractional): 1 Ho 0.33333333333333 0.66666666666667 0.30528929182110 164.930 2 Ho 0.66666666666667 0.33333333333333 0.69471070817890 164.930 3 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 4 O 0.33333333333333 0.66666666666667 0.61976810021854 15.999 5 O 0.66666666666667 0.33333333333333 0.38023189978146 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.511925736830356 0.000000000000000 0.000000000000000 b -5.755962868415181 9.969620134574980 0.000000000000000 c 0.000000000000000 0.000000000000000 14.215000240000000 Atomic positions (fractional): 1 Ho 0.11111111111111 0.22222222222222 0.15264464591055 164.930 > 1 2 Ho 0.44444444444444 0.22222222222222 0.15264464591055 164.930 > 1 3 Ho 0.77777777777778 0.22222222222222 0.15264464591055 164.930 > 1 4 Ho 0.11111111111111 0.55555555555556 0.15264464591055 164.930 > 1 5 Ho 0.44444444444444 0.55555555555556 0.15264464591055 164.930 > 1 6 Ho 0.77777777777778 0.55555555555556 0.15264464591055 164.930 > 1 7 Ho 0.11111111111111 0.88888888888889 0.15264464591055 164.930 > 1 8 Ho 0.44444444444444 0.88888888888889 0.15264464591055 164.930 > 1 9 Ho 0.77777777777778 0.88888888888889 0.15264464591055 164.930 > 1 10 Ho 0.11111111111111 0.22222222222222 0.65264464591055 164.930 > 1 11 Ho 0.44444444444444 0.22222222222222 0.65264464591055 164.930 > 1 12 Ho 0.77777777777778 0.22222222222222 0.65264464591055 164.930 > 1 13 Ho 0.11111111111111 0.55555555555556 0.65264464591055 164.930 > 1 14 Ho 0.44444444444444 0.55555555555556 0.65264464591055 164.930 > 1 15 Ho 0.77777777777778 0.55555555555556 0.65264464591055 164.930 > 1 16 Ho 0.11111111111111 0.88888888888889 0.65264464591055 164.930 > 1 17 Ho 0.44444444444444 0.88888888888889 0.65264464591055 164.930 > 1 18 Ho 0.77777777777778 0.88888888888889 0.65264464591055 164.930 > 1 19 Ho 0.22222222222222 0.11111111111111 0.34735535408945 164.930 > 19 20 Ho 0.55555555555556 0.11111111111111 0.34735535408945 164.930 > 19 21 Ho 0.88888888888889 0.11111111111111 0.34735535408945 164.930 > 19 22 Ho 0.22222222222222 0.44444444444444 0.34735535408945 164.930 > 19 23 Ho 0.55555555555556 0.44444444444444 0.34735535408945 164.930 > 19 24 Ho 0.88888888888889 0.44444444444444 0.34735535408945 164.930 > 19 25 Ho 0.22222222222222 0.77777777777778 0.34735535408945 164.930 > 19 26 Ho 0.55555555555556 0.77777777777778 0.34735535408945 164.930 > 19 27 Ho 0.88888888888889 0.77777777777778 0.34735535408945 164.930 > 19 28 Ho 0.22222222222222 0.11111111111111 0.84735535408945 164.930 > 19 29 Ho 0.55555555555556 0.11111111111111 0.84735535408945 164.930 > 19 30 Ho 0.88888888888889 0.11111111111111 0.84735535408945 164.930 > 19 31 Ho 0.22222222222222 0.44444444444444 0.84735535408945 164.930 > 19 32 Ho 0.55555555555556 0.44444444444444 0.84735535408945 164.930 > 19 33 Ho 0.88888888888889 0.44444444444444 0.84735535408945 164.930 > 19 34 Ho 0.22222222222222 0.77777777777778 0.84735535408945 164.930 > 19 35 Ho 0.55555555555556 0.77777777777778 0.84735535408945 164.930 > 19 36 Ho 0.88888888888889 0.77777777777778 0.84735535408945 164.930 > 19 37 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 37 38 Te 0.33333333333333 0.00000000000000 0.00000000000000 127.600 > 37 39 Te 0.66666666666667 0.00000000000000 0.00000000000000 127.600 > 37 40 Te 0.00000000000000 0.33333333333333 0.00000000000000 127.600 > 37 41 Te 0.33333333333333 0.33333333333333 0.00000000000000 127.600 > 37 42 Te 0.66666666666667 0.33333333333333 0.00000000000000 127.600 > 37 43 Te 0.00000000000000 0.66666666666667 0.00000000000000 127.600 > 37 44 Te 0.33333333333333 0.66666666666667 0.00000000000000 127.600 > 37 45 Te 0.66666666666667 0.66666666666667 0.00000000000000 127.600 > 37 46 Te 0.00000000000000 0.00000000000000 0.50000000000000 127.600 > 37 47 Te 0.33333333333333 0.00000000000000 0.50000000000000 127.600 > 37 48 Te 0.66666666666667 0.00000000000000 0.50000000000000 127.600 > 37 49 Te 0.00000000000000 0.33333333333333 0.50000000000000 127.600 > 37 50 Te 0.33333333333333 0.33333333333333 0.50000000000000 127.600 > 37 51 Te 0.66666666666667 0.33333333333333 0.50000000000000 127.600 > 37 52 Te 0.00000000000000 0.66666666666667 0.50000000000000 127.600 > 37 53 Te 0.33333333333333 0.66666666666667 0.50000000000000 127.600 > 37 54 Te 0.66666666666667 0.66666666666667 0.50000000000000 127.600 > 37 55 O 0.11111111111111 0.22222222222222 0.30988405010927 15.999 > 55 56 O 0.44444444444444 0.22222222222222 0.30988405010927 15.999 > 55 57 O 0.77777777777778 0.22222222222222 0.30988405010927 15.999 > 55 58 O 0.11111111111111 0.55555555555556 0.30988405010927 15.999 > 55 59 O 0.44444444444444 0.55555555555556 0.30988405010927 15.999 > 55 60 O 0.77777777777778 0.55555555555556 0.30988405010927 15.999 > 55 61 O 0.11111111111111 0.88888888888889 0.30988405010927 15.999 > 55 62 O 0.44444444444444 0.88888888888889 0.30988405010927 15.999 > 55 63 O 0.77777777777778 0.88888888888889 0.30988405010927 15.999 > 55 64 O 0.11111111111111 0.22222222222222 0.80988405010927 15.999 > 55 65 O 0.44444444444444 0.22222222222222 0.80988405010927 15.999 > 55 66 O 0.77777777777778 0.22222222222222 0.80988405010927 15.999 > 55 67 O 0.11111111111111 0.55555555555556 0.80988405010927 15.999 > 55 68 O 0.44444444444444 0.55555555555556 0.80988405010927 15.999 > 55 69 O 0.77777777777778 0.55555555555556 0.80988405010927 15.999 > 55 70 O 0.11111111111111 0.88888888888889 0.80988405010927 15.999 > 55 71 O 0.44444444444444 0.88888888888889 0.80988405010927 15.999 > 55 72 O 0.77777777777778 0.88888888888889 0.80988405010927 15.999 > 55 73 O 0.22222222222222 0.11111111111111 0.19011594989073 15.999 > 73 74 O 0.55555555555556 0.11111111111111 0.19011594989073 15.999 > 73 75 O 0.88888888888889 0.11111111111111 0.19011594989073 15.999 > 73 76 O 0.22222222222222 0.44444444444444 0.19011594989073 15.999 > 73 77 O 0.55555555555556 0.44444444444444 0.19011594989073 15.999 > 73 78 O 0.88888888888889 0.44444444444444 0.19011594989073 15.999 > 73 79 O 0.22222222222222 0.77777777777778 0.19011594989073 15.999 > 73 80 O 0.55555555555556 0.77777777777778 0.19011594989073 15.999 > 73 81 O 0.88888888888889 0.77777777777778 0.19011594989073 15.999 > 73 82 O 0.22222222222222 0.11111111111111 0.69011594989073 15.999 > 73 83 O 0.55555555555556 0.11111111111111 0.69011594989073 15.999 > 73 84 O 0.88888888888889 0.11111111111111 0.69011594989073 15.999 > 73 85 O 0.22222222222222 0.44444444444444 0.69011594989073 15.999 > 73 86 O 0.55555555555556 0.44444444444444 0.69011594989073 15.999 > 73 87 O 0.88888888888889 0.44444444444444 0.69011594989073 15.999 > 73 88 O 0.22222222222222 0.77777777777778 0.69011594989073 15.999 > 73 89 O 0.55555555555556 0.77777777777778 0.69011594989073 15.999 > 73 90 O 0.88888888888889 0.77777777777778 0.69011594989073 15.999 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.4283536 -0.0000000 0.0000000 -0.0000000 7.4283536 0.0000000 0.0000000 0.0000000 6.5678266 -------------------------- Born effective charges -------------------------- 1 Ho 3.6285057 -0.0000000 0.0000000 0.0000000 3.6285057 0.0000000 0.0000000 0.0000000 4.5320861 2 Ho 3.6285057 -0.0000000 0.0000000 0.0000000 3.6285057 0.0000000 0.0000000 0.0000000 4.5320861 3 Te -2.0490963 0.0000000 0.0000000 0.0000000 -2.0490963 0.0000000 0.0000000 0.0000000 -2.3831581 4 O -2.6039576 0.0000000 0.0000000 -0.0000000 -2.6039576 0.0000000 0.0000000 0.0000000 -3.3405071 5 O -2.6039576 0.0000000 0.0000000 -0.0000000 -2.6039576 0.0000000 0.0000000 0.0000000 -3.3405071 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000003 (yzy) -0.00000003 (yzy) -0.00000003 (yyz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 15 15 7 ] 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: 0.92, Number of G-points: 313, Lambda: 0.26 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/165) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 3.043 ( 0.000 0.000 0.000) 0.000 3.043 ( 0.000 0.000 0.000) 0.000 3.177 ( 0.000 0.000 0.000) 0.000 3.177 ( 0.000 0.000 0.000) 0.000 4.459 ( 0.000 0.000 0.000) 0.000 5.718 ( 0.000 0.000 0.000) 0.000 9.869 ( 0.000 0.000 0.000) 0.000 9.869 ( 0.000 0.000 0.000) 0.000 12.091 ( 0.000 0.000 0.000) 0.000 12.091 ( 0.000 0.000 0.000) 0.000 12.346 ( 0.000 0.000 0.000) 0.000 13.692 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/165) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.421 ( 18.361 10.601 4.495) 21.673 0.588 ( 25.050 14.463 3.053) 29.086 0.906 ( 38.688 22.336 -4.303) 44.880 3.033 ( -0.668 -0.386 -8.868) 8.901 3.121 ( 6.322 3.650 4.104) 8.374 3.219 ( 3.404 1.965 7.454) 8.427 3.548 ( 3.824 2.208 -2.436) 5.043 4.439 ( -1.674 -0.966 -0.785) 2.086 5.670 ( -3.990 -2.304 -0.103) 4.608 9.842 ( -2.361 -1.363 -1.961) 3.358 11.700 ( -20.618 -11.904 18.124) 29.922 12.085 ( -0.476 -0.275 1.681) 1.768 12.584 ( -0.937 -0.541 -131.540) 131.544 12.816 ( 11.589 6.691 111.321) 112.122 13.795 ( 7.990 4.613 1.340) 9.323 ======================= Grid point 2 (3/165) ======================= q-point: ( 0.13 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( 18.846 10.881 4.633) 22.249 1.153 ( 23.621 13.637 2.807) 27.419 1.782 ( 36.757 21.222 -4.665) 42.699 3.019 ( -0.540 -0.312 -11.429) 11.446 3.304 ( 8.442 4.874 9.510) 13.618 3.325 ( 5.554 3.207 8.594) 10.723 3.674 ( 6.936 4.004 -6.806) 10.510 4.391 ( -2.105 -1.215 -1.230) 2.724 5.544 ( -6.486 -3.745 -0.701) 7.522 9.751 ( -5.700 -3.291 -3.268) 7.348 11.247 ( -17.971 -10.375 7.809) 22.171 12.077 ( 0.008 0.004 2.802) 2.802 12.385 ( -11.696 -6.753 -43.862) 45.894 13.174 ( 15.013 8.668 29.458) 34.180 14.023 ( 11.130 6.426 5.367) 13.928 ======================= Grid point 3 (4/165) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( 18.932 10.930 5.260) 22.485 1.677 ( 21.511 12.419 2.776) 24.993 2.597 ( 33.291 19.221 -4.963) 38.760 3.009 ( -0.361 -0.209 -12.165) 12.172 3.463 ( 4.703 2.715 14.351) 15.344 3.469 ( 6.784 3.916 7.823) 11.070 3.850 ( 7.133 4.118 -12.397) 14.884 4.371 ( 1.512 0.873 -0.519) 1.821 5.389 ( -6.525 -3.767 -1.748) 7.735 9.571 ( -9.895 -5.713 -3.516) 11.954 10.881 ( -13.498 -7.793 1.608) 15.669 12.092 ( -13.309 -7.684 -23.223) 27.848 12.094 ( 1.553 0.897 3.003) 3.498 13.471 ( 10.572 6.104 11.163) 16.542 14.289 ( 11.485 6.631 9.161) 16.118 ======================= Grid point 4 (5/165) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.722 ( 18.033 10.412 6.545) 21.828 2.146 ( 18.882 10.901 3.520) 22.085 3.000 ( -0.421 -0.243 -12.580) 12.589 3.304 ( 26.692 15.411 -6.207) 31.440 3.522 ( 1.358 0.784 16.326) 16.401 3.631 ( 7.011 4.048 6.561) 10.420 3.942 ( 0.480 0.277 -14.558) 14.569 4.503 ( 9.535 5.505 -0.335) 11.015 5.260 ( -4.276 -2.469 -2.524) 5.546 9.299 ( -13.359 -7.713 -2.892) 15.694 10.624 ( -8.696 -5.021 -2.021) 10.243 11.776 ( -13.793 -7.964 -13.635) 20.966 12.149 ( 3.167 1.829 2.432) 4.392 13.670 ( 6.791 3.921 3.433) 8.561 14.540 ( 9.896 5.714 11.192) 15.995 ======================= Grid point 5 (6/165) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.117 ( 15.874 9.165 8.335) 20.136 2.547 ( 15.541 8.973 5.602) 18.800 2.985 ( -1.033 -0.597 -12.916) 12.971 3.479 ( -1.696 -0.979 7.319) 7.577 3.786 ( 6.179 3.568 5.055) 8.744 3.868 ( 12.949 7.476 -3.767) 15.419 3.919 ( 3.956 2.284 -9.002) 10.094 4.757 ( 11.320 6.536 -1.914) 13.211 5.197 ( -1.181 -0.682 -2.261) 2.641 8.974 ( -14.083 -8.131 -1.977) 16.382 10.477 ( -4.096 -2.365 -3.825) 6.083 11.460 ( -13.371 -7.720 -7.313) 17.084 12.232 ( 3.744 2.162 1.595) 4.608 13.794 ( 4.086 2.359 -0.326) 4.729 14.740 ( 7.218 4.167 10.810) 13.650 ======================= Grid point 6 (7/165) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.449 ( 12.599 7.274 10.225) 17.782 2.854 ( 10.640 6.143 8.408) 14.887 2.945 ( -2.559 -1.478 -13.040) 13.371 3.440 ( -1.181 -0.682 1.056) 1.725 3.823 ( -3.539 -2.043 -8.934) 9.825 3.909 ( 4.312 2.490 3.266) 5.955 4.239 ( 10.591 6.115 0.126) 12.230 4.995 ( 8.755 5.055 -2.569) 10.431 5.198 ( 0.976 0.564 -1.079) 1.561 8.677 ( -10.899 -6.293 -1.138) 12.637 10.430 ( -0.105 -0.060 -4.007) 4.009 11.170 ( -11.239 -6.489 -2.730) 13.261 12.312 ( 2.944 1.699 0.851) 3.504 13.865 ( 2.139 1.235 -1.454) 2.866 14.872 ( 4.259 2.459 7.859) 9.271 ======================= Grid point 7 (8/165) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.696 ( 8.758 5.057 11.746) 15.500 2.858 ( -5.191 -2.997 -12.689) 14.033 3.021 ( 3.567 2.059 5.507) 6.877 3.435 ( 0.505 0.292 -2.233) 2.308 3.752 ( -2.104 -1.215 -3.096) 3.936 3.979 ( 1.564 0.903 1.144) 2.137 4.390 ( 2.968 1.713 0.117) 3.429 5.141 ( 3.374 1.948 -1.284) 4.102 5.223 ( 0.781 0.451 -0.102) 0.907 8.497 ( -4.131 -2.385 -0.377) 4.785 10.452 ( 1.245 0.719 -2.008) 2.469 10.968 ( -5.213 -3.010 -0.251) 6.025 12.360 ( 1.106 0.638 0.262) 1.304 13.897 ( 0.657 0.380 -0.720) 1.046 14.938 ( 1.393 0.804 2.879) 3.298 ======================= Grid point 16 (9/165) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( 10.952 18.969 0.000) 21.903 1.015 ( 14.097 24.417 0.000) 28.195 1.546 ( 21.352 36.983 0.000) 42.704 3.078 ( 1.087 1.883 0.000) 2.174 3.125 ( 1.147 1.987 0.000) 2.295 3.377 ( 6.089 10.546 0.000) 12.177 3.620 ( 2.852 4.939 0.000) 5.703 4.404 ( -1.323 -2.291 0.000) 2.645 5.583 ( -3.485 -6.037 0.000) 6.971 9.788 ( -2.487 -4.307 0.000) 4.974 11.395 ( -10.478 -18.148 0.000) 20.956 11.925 ( -4.639 -8.035 0.000) 9.277 12.639 ( -2.841 -4.921 0.000) 5.682 13.017 ( 10.082 17.462 0.000) 20.163 13.949 ( 5.710 9.889 0.000) 11.419 ======================= Grid point 17 (10/165) ======================= q-point: ( 0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( 14.377 17.165 2.585) 22.539 1.510 ( 16.412 20.422 1.633) 26.250 2.302 ( 26.489 28.873 -2.703) 39.276 3.071 ( -3.748 5.050 -11.595) 13.191 3.243 ( 10.098 -2.641 11.008) 15.170 3.575 ( 1.590 13.052 8.710) 15.771 3.754 ( 7.637 3.694 -8.833) 12.247 4.364 ( -0.454 -0.928 -0.516) 1.155 5.443 ( -5.159 -5.989 -0.735) 7.939 9.659 ( -6.531 -6.097 -1.917) 9.138 11.030 ( -13.200 -11.296 2.358) 17.533 11.792 ( 2.767 -17.082 -5.033) 18.021 12.484 ( -12.411 4.892 -10.359) 16.890 13.368 ( 11.377 11.919 9.626) 19.083 14.167 ( 9.043 7.367 4.339) 12.445 ======================= Grid point 18 (11/165) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.565 ( 15.075 15.773 4.320) 22.241 1.982 ( 15.970 17.231 2.485) 23.624 2.982 ( 15.860 13.008 -5.634) 21.272 3.093 ( 6.575 13.207 -10.921) 18.355 3.387 ( 9.014 -2.644 12.427) 15.578 3.688 ( -0.919 10.121 10.929) 14.924 3.907 ( 4.687 1.538 -13.952) 14.798 4.414 ( 5.763 3.746 -0.002) 6.873 5.303 ( -4.469 -4.505 -1.723) 6.576 9.435 ( -10.977 -7.986 -2.351) 13.776 10.731 ( -10.325 -7.160 -0.507) 12.575 11.648 ( 2.032 -20.934 -7.376) 22.289 12.352 ( -10.265 9.473 -3.490) 14.398 13.632 ( 6.198 10.268 3.996) 12.642 14.399 ( 10.763 3.978 8.497) 14.278 ======================= Grid point 19 (12/165) ======================= q-point: ( 0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.970 ( 14.195 13.844 6.237) 20.786 2.404 ( 14.146 14.398 3.881) 20.554 3.028 ( -2.638 2.665 -11.818) 12.398 3.440 ( 4.498 -2.301 6.096) 7.917 3.665 ( 19.859 15.783 1.749) 25.427 3.780 ( 1.422 8.033 7.693) 11.213 3.933 ( -1.165 -0.566 -13.635) 13.696 4.624 ( 10.942 6.303 -1.197) 12.684 5.210 ( -2.064 -2.456 -2.076) 3.821 9.131 ( -13.587 -9.065 -1.882) 16.442 10.530 ( -6.102 -4.386 -2.905) 8.057 11.438 ( -2.300 -19.998 -6.612) 21.188 12.322 ( -4.835 9.992 0.252) 11.103 13.796 ( 2.068 8.541 -0.337) 8.794 14.610 ( 10.275 1.177 10.445) 14.699 ======================= Grid point 20 (13/165) ======================= q-point: ( 0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.326 ( 12.034 11.140 8.390) 18.420 2.754 ( 10.828 11.316 6.094) 16.806 2.995 ( -3.411 1.073 -11.656) 12.193 3.450 ( 0.040 -0.621 4.205) 4.251 3.857 ( -1.281 -0.378 -4.979) 5.155 3.910 ( 0.296 6.172 -0.925) 6.248 4.100 ( 13.752 9.382 0.019) 16.647 4.876 ( 10.601 5.090 -2.696) 12.065 5.181 ( 0.585 -0.914 -1.243) 1.650 8.809 ( -12.548 -8.340 -1.209) 15.116 10.430 ( -1.623 -2.420 -4.012) 4.959 11.186 ( -4.705 -17.118 -3.550) 18.104 12.364 ( -1.931 8.984 0.909) 9.234 13.885 ( -0.212 6.331 -2.150) 6.689 14.773 ( 8.086 -0.736 9.292) 12.339 ======================= Grid point 21 (14/165) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.606 ( 9.064 7.964 10.410) 15.936 2.923 ( -4.583 -0.930 -12.689) 13.524 2.992 ( 4.961 7.138 7.998) 11.812 3.458 ( -0.344 3.366 -1.212) 3.594 3.790 ( -3.596 -1.197 -5.873) 6.989 3.992 ( 0.571 5.552 2.090) 5.959 4.333 ( 6.187 3.164 0.285) 6.955 5.072 ( 6.981 2.418 -2.743) 7.881 5.199 ( 1.761 -0.633 0.172) 1.879 8.559 ( -7.417 -5.404 -0.595) 9.196 10.418 ( 1.916 -1.312 -3.371) 4.094 10.956 ( -3.132 -13.456 -0.677) 13.832 12.417 ( -2.092 7.881 0.565) 8.173 13.924 ( -1.221 4.314 -1.726) 4.804 14.874 ( 5.159 -2.189 5.417) 7.794 ======================= Grid point 22 (15/165) ======================= q-point: ( 0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.797 ( -0.814 1.410 0.000) 1.628 2.806 ( -0.648 1.122 -0.000) 1.296 3.071 ( -1.630 2.824 0.000) 3.261 3.484 ( -2.560 4.434 -0.000) 5.119 3.743 ( -0.245 0.425 -0.000) 0.491 4.026 ( -2.172 3.762 0.000) 4.344 4.399 ( 0.459 -0.795 0.000) 0.918 5.147 ( 0.738 -1.279 -0.000) 1.477 5.213 ( 0.849 -1.471 0.000) 1.698 8.465 ( 0.497 -0.861 0.000) 0.994 10.438 ( 1.243 -2.153 -0.000) 2.486 10.850 ( 4.630 -8.020 0.000) 9.261 12.440 ( -3.863 6.692 -0.000) 7.727 13.934 ( -1.881 3.257 0.000) 3.761 14.908 ( 2.151 -3.725 -0.000) 4.301 ======================= Grid point 33 (16/165) ======================= q-point: ( 0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.513 ( 11.185 19.373 0.000) 22.371 1.933 ( 12.193 21.119 0.000) 24.386 2.880 ( 15.268 26.445 0.000) 30.536 3.199 ( 3.218 5.573 0.000) 6.435 3.219 ( 1.777 3.078 0.000) 3.554 3.800 ( 3.965 6.867 0.000) 7.929 3.823 ( 2.773 4.802 0.000) 5.545 4.383 ( 2.093 3.624 0.000) 4.185 5.320 ( -3.426 -5.934 0.000) 6.852 9.496 ( -6.010 -10.409 0.000) 12.019 10.800 ( -6.511 -11.278 0.000) 13.022 11.496 ( -7.281 -12.612 0.000) 14.563 12.508 ( -0.657 -1.139 0.000) 1.315 13.637 ( 7.834 13.570 0.000) 15.669 14.310 ( 3.943 6.830 0.000) 7.887 ======================= Grid point 34 (17/165) ======================= q-point: ( 0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.900 ( 11.841 17.056 2.272) 20.887 2.343 ( 12.025 18.221 1.498) 21.883 3.115 ( -2.479 3.941 -7.316) 8.672 3.321 ( 6.673 1.212 3.871) 7.809 3.529 ( 15.904 20.012 1.636) 25.614 3.855 ( -0.991 5.270 9.404) 10.825 3.930 ( 2.524 2.403 -11.376) 11.897 4.525 ( 7.461 7.006 -0.380) 10.241 5.218 ( -2.437 -3.739 -0.839) 4.541 9.242 ( -10.272 -11.403 -0.754) 15.366 10.593 ( -6.627 -6.640 -1.087) 9.444 11.266 ( -2.677 -17.150 -2.448) 17.529 12.485 ( -3.148 4.546 -0.451) 5.548 13.872 ( 3.226 12.860 -1.155) 13.309 14.447 ( 7.559 0.904 5.442) 9.358 ======================= Grid point 35 (18/165) ======================= q-point: ( 0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.254 ( 10.736 13.870 4.694) 18.157 2.706 ( 10.127 15.240 3.054) 18.551 3.076 ( -4.121 1.151 -8.089) 9.150 3.419 ( 3.578 1.394 4.506) 5.920 3.874 ( -0.464 0.780 -0.683) 1.136 3.969 ( 12.871 13.039 -1.063) 18.353 3.992 ( 0.297 7.925 -1.478) 8.067 4.745 ( 9.811 5.544 -2.041) 11.452 5.165 ( -0.418 -2.002 -0.769) 2.185 8.930 ( -11.942 -11.022 -0.676) 16.265 10.446 ( -3.932 -4.118 -2.857) 6.371 11.047 ( -1.992 -18.424 -2.153) 18.656 12.501 ( -2.322 7.977 0.510) 8.323 13.998 ( -2.260 11.033 -3.900) 11.919 14.591 ( 9.908 -2.944 8.563) 13.422 ======================= Grid point 36 (19/165) ======================= q-point: ( 0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.543 ( 8.571 10.062 7.287) 15.093 2.977 ( 3.246 7.946 -5.649) 10.275 3.008 ( -1.776 2.391 1.951) 3.560 3.494 ( 1.663 5.454 1.043) 5.797 3.844 ( -3.009 -0.144 -5.594) 6.354 4.069 ( -0.740 9.029 1.748) 9.226 4.251 ( 7.779 5.337 0.717) 9.461 4.954 ( 8.985 2.648 -3.673) 10.062 5.158 ( 1.394 -1.434 0.663) 2.107 8.638 ( -9.373 -8.673 -0.405) 12.776 10.376 ( -0.012 -2.927 -3.660) 4.686 10.834 ( -1.554 -17.028 -0.385) 17.103 12.553 ( -2.262 9.532 0.762) 9.827 14.032 ( -4.196 7.850 -3.704) 9.641 14.718 ( 8.662 -4.438 6.994) 11.985 ======================= Grid point 37 (20/165) ======================= q-point: ( 0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.753 ( 6.200 6.457 9.380) 12.966 2.896 ( -5.814 -1.742 -10.154) 11.829 3.131 ( 0.255 6.409 3.208) 7.171 3.587 ( -0.335 9.136 0.234) 9.145 3.777 ( -3.775 -0.116 -3.270) 4.995 4.128 ( -2.682 7.861 0.914) 8.356 4.363 ( 2.881 -0.137 0.379) 2.909 5.090 ( 4.781 -0.565 -2.944) 5.643 5.169 ( 1.671 -2.360 1.705) 3.357 8.460 ( -2.876 -4.511 -0.137) 5.351 10.376 ( 2.504 -2.791 -2.134) 4.314 10.677 ( 2.153 -13.484 0.617) 13.669 12.597 ( -3.987 9.494 0.339) 10.303 14.028 ( -3.723 5.893 -1.440) 7.118 14.792 ( 5.528 -5.735 2.599) 8.379 ======================= Grid point 49 (21/165) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.230 ( 8.942 15.489 0.000) 17.885 2.697 ( 9.633 16.685 0.000) 19.266 3.128 ( -1.341 -2.323 0.000) 2.682 3.385 ( 3.100 5.369 0.000) 6.199 3.883 ( -0.043 -0.075 0.000) 0.087 3.914 ( 9.831 17.027 0.000) 19.661 4.041 ( 3.873 6.709 0.000) 7.747 4.680 ( 4.693 8.129 0.000) 9.386 5.158 ( -1.271 -2.201 0.000) 2.541 8.982 ( -8.196 -14.196 0.000) 16.392 10.466 ( -3.398 -5.886 0.000) 6.796 10.958 ( -7.904 -13.690 0.000) 15.808 12.566 ( 2.319 4.017 0.000) 4.638 14.111 ( 5.700 9.872 0.000) 11.399 14.451 ( 0.151 0.261 0.000) 0.301 ======================= Grid point 50 (22/165) ======================= q-point: ( 0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.510 ( 7.554 11.399 2.612) 13.922 2.994 ( 6.735 12.759 -0.644) 14.442 3.056 ( -3.150 -2.613 -0.896) 4.189 3.509 ( 3.713 7.061 0.798) 8.017 3.881 ( -0.725 0.724 -2.062) 2.302 4.161 ( 2.664 8.357 -0.981) 8.826 4.195 ( 5.350 8.907 2.174) 10.615 4.841 ( 6.654 3.953 -1.983) 7.990 5.130 ( 0.050 -1.502 0.357) 1.545 8.696 ( -8.792 -11.903 -0.102) 14.798 10.365 ( -2.325 -3.888 -1.854) 4.894 10.712 ( -4.014 -14.802 0.126) 15.337 12.654 ( 1.083 7.402 0.398) 7.491 14.216 ( -5.458 10.199 -5.188) 12.677 14.503 ( 9.128 -5.470 6.447) 12.443 ======================= Grid point 51 (23/165) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.718 ( 5.647 7.258 5.258) 10.593 2.964 ( -4.120 -2.264 -6.212) 7.791 3.183 ( 2.313 7.952 2.727) 8.719 3.654 ( 3.222 9.321 0.945) 9.907 3.861 ( -3.618 2.260 -3.335) 5.415 4.261 ( -1.215 9.371 -0.789) 9.482 4.312 ( 2.458 1.196 2.679) 3.827 4.981 ( 6.694 0.162 -3.733) 7.667 5.121 ( 0.829 -2.473 1.969) 3.268 8.469 ( -5.134 -7.865 -0.053) 9.392 10.315 ( 0.674 -3.043 -2.800) 4.190 10.526 ( -0.800 -13.291 1.331) 13.382 12.739 ( -1.073 8.805 0.461) 8.882 14.183 ( -6.635 6.922 -3.409) 10.177 14.608 ( 8.454 -6.142 4.312) 11.304 ======================= Grid point 52 (24/165) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.848 ( -0.433 0.751 0.000) 0.867 2.872 ( -0.988 1.712 -0.000) 1.976 3.241 ( -2.535 4.390 -0.000) 5.070 3.782 ( -0.852 1.475 0.000) 1.704 3.794 ( -5.542 9.598 -0.000) 11.083 4.300 ( -5.161 8.939 -0.000) 10.322 4.333 ( 1.562 -2.705 0.000) 3.123 5.052 ( 1.810 -3.135 -0.000) 3.620 5.107 ( 1.982 -3.433 0.000) 3.964 8.382 ( 1.817 -3.148 0.000) 3.635 10.314 ( 1.801 -3.119 -0.000) 3.601 10.442 ( 5.423 -9.393 0.000) 10.846 12.777 ( -4.526 7.839 -0.000) 9.051 14.156 ( -3.964 6.866 0.000) 7.928 14.653 ( 4.568 -7.913 0.000) 9.137 ======================= Grid point 66 (25/165) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.705 ( 4.607 7.979 0.000) 9.213 2.989 ( -2.035 -3.524 0.000) 4.069 3.203 ( 4.396 7.615 0.000) 8.793 3.672 ( 4.767 8.256 0.000) 9.533 3.910 ( 1.285 2.225 0.000) 2.569 4.273 ( 1.250 2.166 0.000) 2.501 4.353 ( 4.071 7.051 0.000) 8.142 4.910 ( 1.843 3.192 0.000) 3.685 5.100 ( -0.976 -1.690 0.000) 1.951 8.475 ( -5.498 -9.522 0.000) 10.995 10.295 ( -1.622 -2.810 0.000) 3.245 10.461 ( -5.772 -9.997 0.000) 11.544 12.795 ( 3.678 6.370 0.000) 7.356 14.385 ( -1.312 -2.272 0.000) 2.624 14.393 ( 2.140 3.706 0.000) 4.280 ======================= Grid point 67 (26/165) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.832 ( 3.071 4.061 2.163) 5.532 2.920 ( -2.710 -1.876 -2.253) 3.992 3.301 ( 0.449 3.868 0.330) 3.908 3.796 ( 1.603 3.661 0.341) 4.011 3.967 ( -1.686 8.496 -0.779) 8.696 4.270 ( 0.819 -4.118 -0.043) 4.199 4.456 ( -1.457 8.087 0.665) 8.244 4.975 ( 3.720 -0.310 -1.701) 4.102 5.057 ( -0.650 -3.742 1.215) 3.987 8.338 ( -1.456 -4.799 0.000) 5.015 10.262 ( 0.788 -2.028 -1.501) 2.643 10.316 ( -0.740 -7.305 1.291) 7.455 12.891 ( -0.223 5.804 0.094) 5.809 14.302 ( -5.680 4.956 -1.413) 7.669 14.487 ( 6.061 -5.589 1.503) 8.381 ======================= Grid point 82 (27/165) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.887 ( -0.886 -1.534 0.000) 1.771 2.887 ( 0.886 1.534 0.000) 1.771 3.340 ( -0.000 -0.000 0.000) 0.000 3.827 ( -0.000 -0.000 0.000) 0.000 4.145 ( -4.026 -6.972 0.000) 8.051 4.145 ( 4.026 6.972 0.000) 8.051 4.549 ( -0.000 -0.000 0.000) 0.000 4.990 ( -1.115 -1.930 0.000) 2.229 4.990 ( 1.115 1.930 0.000) 2.229 8.288 ( -0.000 -0.000 0.000) 0.000 10.241 ( -0.131 -0.226 0.000) 0.261 10.241 ( 0.131 0.226 0.000) 0.261 12.952 ( -0.000 -0.000 0.000) 0.000 14.390 ( -2.114 -3.661 0.000) 4.227 14.390 ( 2.114 3.661 0.000) 4.227 ======================= Grid point 241 (28/165) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.574 ( 0.000 -0.000 28.094) 28.094 0.574 ( 0.000 0.000 28.094) 28.094 0.961 ( -0.000 0.000 47.293) 47.293 2.838 ( -0.000 -0.000 -14.246) 14.246 2.838 ( -0.000 0.000 -14.246) 14.246 3.314 ( 0.000 0.000 7.528) 7.528 3.314 ( 0.000 -0.000 7.528) 7.528 4.999 ( -0.000 -0.000 -25.217) 25.217 5.923 ( -0.000 0.000 12.637) 12.637 9.921 ( 0.000 -0.000 4.981) 4.981 9.921 ( 0.000 0.000 4.981) 4.981 12.047 ( 0.000 -0.000 -4.198) 4.198 12.047 ( 0.000 -0.000 -4.198) 4.198 13.698 ( -0.000 0.000 0.546) 0.546 16.430 ( -0.000 0.000 1.800) 1.800 ======================= Grid point 242 (29/165) ======================= q-point: ( 0.07 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( 16.589 9.578 15.390) 24.572 0.765 ( 12.263 7.080 23.747) 27.649 1.335 ( 25.134 14.511 34.231) 44.878 2.781 ( -1.710 -0.987 -14.680) 14.812 3.025 ( 10.739 6.200 -14.234) 18.878 3.376 ( 3.349 1.933 6.736) 7.767 3.410 ( 7.696 4.443 1.849) 9.077 4.700 ( -16.624 -9.598 -0.615) 19.206 5.667 ( -10.140 -5.854 5.550) 12.958 9.855 ( -4.094 -2.364 3.136) 5.673 10.730 ( 37.462 21.629 -33.932) 54.978 11.913 ( -11.397 -6.580 -4.505) 13.909 12.075 ( 0.993 0.573 -2.620) 2.860 13.760 ( 4.544 2.624 1.719) 5.521 15.124 ( -57.066 -32.947 70.858) 96.763 ======================= Grid point 243 (30/165) ======================= q-point: ( 0.13 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( 16.132 9.314 18.140) 26.001 1.188 ( 22.671 13.089 3.576) 26.421 1.981 ( 29.453 17.005 20.841) 39.887 2.754 ( -0.725 -0.419 -14.555) 14.579 3.294 ( 11.846 6.839 -12.934) 18.825 3.470 ( 4.713 2.721 5.630) 7.830 3.590 ( 7.222 4.170 3.187) 8.927 4.430 ( -6.844 -3.951 0.739) 7.937 5.475 ( -7.603 -4.390 -4.052) 9.670 9.729 ( -6.910 -3.989 1.118) 8.057 11.201 ( 1.698 0.981 -13.636) 13.776 11.592 ( -10.537 -6.084 -18.739) 22.342 12.097 ( 1.051 0.607 -0.905) 1.514 13.835 ( 0.831 0.480 12.881) 12.917 14.467 ( -5.312 -3.067 41.925) 42.371 ======================= Grid point 244 (31/165) ======================= q-point: ( 0.20 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( 17.801 10.277 14.361) 25.074 1.705 ( 21.597 12.469 0.872) 24.953 2.663 ( 28.772 16.611 10.522) 34.849 2.743 ( -0.294 -0.170 -14.048) 14.052 3.525 ( 6.892 3.979 -16.856) 18.640 3.591 ( 5.651 3.262 4.292) 7.810 3.736 ( 5.312 3.067 9.953) 11.691 4.373 ( 2.096 1.210 0.288) 2.437 5.305 ( -6.758 -3.902 -5.732) 9.683 9.531 ( -10.200 -5.889 -0.293) 11.782 10.929 ( -16.508 -9.531 3.368) 19.357 11.510 ( -2.246 -1.297 -27.507) 27.629 12.130 ( 1.895 1.094 0.402) 2.225 13.842 ( 0.678 0.391 16.919) 16.937 14.557 ( 8.435 4.870 17.598) 20.113 ======================= Grid point 245 (32/165) ======================= q-point: ( 0.27 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.913 ( 17.892 10.330 12.012) 23.898 2.183 ( 19.608 11.321 0.290) 22.644 2.737 ( -0.311 -0.180 -13.349) 13.354 3.278 ( 22.965 13.259 3.427) 26.739 3.600 ( 0.354 0.204 -18.440) 18.445 3.725 ( 5.730 3.308 2.807) 7.187 3.828 ( 3.057 1.765 13.107) 13.574 4.515 ( 9.178 5.299 1.791) 10.748 5.185 ( -3.158 -1.823 -4.458) 5.760 9.260 ( -12.902 -7.449 -0.665) 14.913 10.596 ( -11.505 -6.642 -0.842) 13.312 11.411 ( -6.110 -3.528 -18.648) 19.938 12.187 ( 2.958 1.708 1.036) 3.569 13.868 ( 1.331 0.769 12.568) 12.662 14.757 ( 7.917 4.571 9.698) 13.328 ======================= Grid point 246 (33/165) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.311 ( 16.189 9.347 10.338) 21.362 2.613 ( 17.499 10.103 0.369) 20.209 2.726 ( -0.729 -0.421 -12.218) 12.247 3.518 ( -3.850 -2.223 -4.344) 6.215 3.652 ( 4.219 2.436 -7.816) 9.209 3.848 ( 4.739 2.736 1.199) 5.601 3.989 ( 12.598 7.273 7.168) 16.217 4.745 ( 9.744 5.626 1.507) 11.352 5.171 ( 1.988 1.148 -0.123) 2.299 8.951 ( -13.295 -7.676 -0.154) 15.353 10.405 ( -4.939 -2.851 -2.863) 6.381 11.241 ( -8.267 -4.773 -12.532) 15.753 12.261 ( 3.336 1.926 1.137) 4.016 13.900 ( 1.422 0.821 9.072) 9.219 14.902 ( 4.379 2.528 4.803) 6.974 ======================= Grid point 247 (34/165) ======================= q-point: ( 0.40 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.626 ( 7.132 4.118 -1.692) 8.407 2.723 ( 3.972 2.293 0.101) 4.587 2.988 ( 14.672 8.471 1.618) 17.019 3.360 ( -8.613 -4.973 -5.119) 11.186 3.692 ( 0.828 0.478 -3.141) 3.283 3.936 ( 2.633 1.520 -0.580) 3.095 4.271 ( 9.581 5.532 0.915) 11.101 4.941 ( 6.911 3.990 -0.317) 7.987 5.261 ( 5.091 2.939 5.727) 8.207 8.673 ( -10.095 -5.828 0.759) 11.681 10.363 ( 1.109 0.640 -2.137) 2.491 11.043 ( -8.369 -4.832 -8.999) 13.205 12.332 ( 2.543 1.468 0.989) 3.099 13.934 ( 1.526 0.881 7.341) 7.550 14.956 ( 0.299 0.173 0.171) 0.385 ======================= Grid point 248 (35/165) ======================= q-point: ( 0.47 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.601 ( -4.176 -2.411 -12.323) 13.233 2.937 ( 9.191 5.307 11.800) 15.871 3.138 ( -9.248 -5.339 -0.772) 10.706 3.281 ( 8.940 5.161 -4.093) 11.105 3.721 ( 2.201 1.271 -0.595) 2.610 3.964 ( -0.353 -0.204 -2.587) 2.619 4.415 ( 3.159 1.824 0.457) 3.677 5.053 ( 2.597 1.500 -2.182) 3.709 5.369 ( 3.478 2.008 9.643) 10.446 8.510 ( -3.461 -1.998 1.600) 4.305 10.438 ( 4.544 2.623 0.765) 5.302 10.881 ( -4.701 -2.714 -7.791) 9.496 12.371 ( 0.729 0.421 0.750) 1.127 13.969 ( 1.432 0.827 7.160) 7.348 14.920 ( -3.216 -1.857 -4.483) 5.821 ======================= Grid point 249 (36/165) ======================= q-point: (-0.47 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.468 ( -7.265 -4.194 -10.589) 13.509 2.916 ( -9.620 -5.554 -6.611) 12.927 3.108 ( 5.543 3.200 11.982) 13.584 3.394 ( 0.670 0.387 -2.277) 2.405 3.819 ( 6.199 3.579 2.814) 7.691 3.918 ( -3.510 -2.026 -4.767) 6.257 4.426 ( -2.205 -1.273 2.177) 3.351 5.062 ( -1.775 -1.025 -3.422) 3.989 5.397 ( -1.190 -0.687 11.096) 11.181 8.524 ( 4.597 2.654 2.065) 5.696 10.506 ( 0.342 0.197 2.791) 2.818 10.896 ( 6.888 3.977 -6.551) 10.304 12.362 ( -1.539 -0.889 0.422) 1.827 13.995 ( 0.677 0.391 8.207) 8.244 14.815 ( -5.629 -3.250 -8.619) 10.796 ======================= Grid point 250 (37/165) ======================= q-point: (-0.40 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.264 ( -10.404 -6.007 -7.877) 14.366 2.688 ( -10.422 -6.017 -8.174) 14.548 3.199 ( 2.532 1.462 12.031) 12.381 3.352 ( -3.350 -1.934 -5.265) 6.534 3.806 ( -6.040 -3.487 -6.916) 9.822 3.973 ( 6.396 3.692 5.150) 9.004 4.301 ( -9.010 -5.202 5.087) 11.581 4.974 ( -5.858 -3.382 -3.130) 7.454 5.330 ( -3.845 -2.220 9.687) 10.656 8.712 ( 11.280 6.512 2.170) 13.204 10.498 ( 0.214 0.124 2.144) 2.158 11.148 ( 13.478 7.782 -4.326) 16.153 12.302 ( -3.540 -2.044 -0.075) 4.089 13.993 ( -1.043 -0.602 10.261) 10.331 14.669 ( -6.838 -3.948 -11.235) 13.732 ======================= Grid point 251 (38/165) ======================= q-point: (-0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.989 ( -13.200 -7.621 -4.198) 15.809 2.418 ( -13.208 -7.626 -6.504) 16.580 3.234 ( 0.634 0.366 11.701) 11.724 3.268 ( -3.641 -2.102 -11.187) 11.951 3.646 ( -7.592 -4.383 -8.795) 12.418 3.996 ( -17.141 -9.896 8.739) 21.636 4.100 ( 4.181 2.414 6.362) 7.986 4.784 ( -10.441 -6.028 0.093) 12.057 5.263 ( -1.265 -0.730 4.321) 4.561 9.020 ( 14.669 8.469 2.320) 17.096 10.541 ( 3.628 2.095 2.159) 4.713 11.481 ( 14.814 8.553 -5.280) 17.902 12.205 ( -4.587 -2.648 -0.867) 5.367 13.942 ( -3.384 -1.954 13.487) 14.042 14.505 ( -7.198 -4.156 -11.225) 13.967 ======================= Grid point 252 (39/165) ======================= q-point: (-0.27 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.658 ( -15.182 -8.766 0.241) 17.533 2.068 ( -17.031 -9.833 -3.181) 19.921 3.175 ( -5.526 -3.190 -16.290) 17.495 3.236 ( -0.376 -0.217 10.594) 10.603 3.463 ( -7.972 -4.603 -9.963) 13.565 3.520 ( -22.597 -13.046 12.725) 29.030 4.161 ( 0.435 0.251 6.553) 6.572 4.520 ( -11.119 -6.420 1.205) 12.896 5.280 ( 2.573 1.485 -0.377) 2.994 9.362 ( 14.245 8.225 3.012) 16.723 10.665 ( 6.856 3.959 1.471) 8.053 11.819 ( 14.084 8.131 -9.290) 18.729 12.101 ( -4.185 -2.416 -2.068) 5.257 13.843 ( -4.739 -2.736 19.796) 20.538 14.336 ( -7.437 -4.293 -8.428) 12.032 ======================= Grid point 253 (40/165) ======================= q-point: (-0.20 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( -15.872 -9.164 5.385) 19.102 1.634 ( -20.116 -11.614 0.442) 23.232 2.800 ( -27.546 -15.903 10.590) 33.524 3.166 ( -7.049 -4.070 -11.890) 14.410 3.204 ( -3.463 -1.999 2.001) 4.471 3.302 ( -4.566 -2.636 -3.557) 6.360 4.051 ( -10.242 -5.913 7.418) 13.960 4.374 ( -0.287 -0.166 -1.179) 1.224 5.371 ( 5.089 2.938 -2.864) 6.537 9.656 ( 10.680 6.166 4.326) 13.069 10.841 ( 7.744 4.471 -2.892) 9.398 12.023 ( -2.352 -1.358 -3.574) 4.489 12.109 ( 9.919 5.727 -16.741) 20.284 13.762 ( -0.717 -0.414 34.437) 34.447 14.162 ( -7.290 -4.209 -3.769) 9.223 ======================= Grid point 254 (41/165) ======================= q-point: (-0.13 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( -14.538 -8.394 11.953) 20.608 1.154 ( -20.774 -11.994 6.349) 24.814 2.098 ( -31.606 -18.247 22.459) 42.852 3.017 ( -6.411 -3.702 -17.165) 18.693 3.071 ( -6.467 -3.734 -10.877) 13.193 3.266 ( 0.016 0.009 7.351) 7.351 3.777 ( -12.219 -7.055 4.296) 14.749 4.452 ( 6.616 3.820 0.188) 7.642 5.504 ( 6.189 3.573 -2.735) 7.652 9.846 ( 5.726 3.306 5.609) 8.670 10.963 ( 0.276 0.159 -16.974) 16.976 11.996 ( -0.043 -0.025 -4.811) 4.811 12.206 ( -2.574 -1.486 -21.500) 21.705 13.849 ( 2.085 1.204 25.893) 26.005 14.107 ( 12.898 7.447 35.123) 38.150 ======================= Grid point 255 (42/165) ======================= q-point: (-0.07 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( -9.064 -5.233 21.357) 23.783 0.728 ( -13.769 -7.949 20.052) 25.590 1.385 ( -28.479 -16.442 33.433) 46.895 2.881 ( -4.892 -2.825 -17.029) 17.942 2.935 ( -5.096 -2.942 -13.190) 14.444 3.279 ( 1.046 0.604 7.949) 8.040 3.501 ( -11.399 -6.581 2.286) 13.360 4.706 ( 15.899 9.179 -0.968) 18.384 5.672 ( 9.547 5.512 5.758) 12.437 9.926 ( 1.395 0.805 5.932) 6.147 10.649 ( -31.916 -18.427 -34.584) 50.540 12.013 ( 1.335 0.770 -5.064) 5.294 12.084 ( -4.090 -2.361 -7.673) 9.010 13.761 ( -4.821 -2.783 1.433) 5.748 15.043 ( 66.219 38.232 74.402) 106.688 ======================= Grid point 257 (43/165) ======================= q-point: ( 0.07 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( 14.492 12.038 16.383) 24.967 1.036 ( 12.870 20.445 7.488) 25.292 1.850 ( 13.490 32.163 24.706) 42.742 2.836 ( -5.659 5.460 -14.974) 16.914 3.157 ( 11.181 6.722 -12.411) 18.006 3.336 ( 6.894 -1.300 5.405) 8.856 3.644 ( 0.840 13.232 3.236) 13.648 4.489 ( -5.940 -8.592 1.176) 10.512 5.533 ( -4.875 -6.678 -2.228) 8.562 9.826 ( -6.881 -2.518 3.548) 8.141 11.044 ( 12.532 3.890 -23.712) 27.101 11.800 ( -17.686 -4.429 -7.535) 19.728 12.171 ( -0.402 8.660 -10.200) 13.386 13.834 ( 0.966 3.197 9.378) 9.955 14.389 ( -1.619 -27.922 55.399) 62.059 ======================= Grid point 258 (44/165) ======================= q-point: ( 0.13 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( 15.714 13.142 14.415) 25.048 1.515 ( 17.869 18.555 0.708) 25.770 2.445 ( 19.854 26.886 14.687) 36.507 2.807 ( -3.992 5.162 -14.234) 15.658 3.405 ( 10.554 3.320 -4.557) 11.966 3.467 ( 7.937 0.624 -3.959) 8.891 3.787 ( 0.663 12.187 6.882) 14.012 4.370 ( -1.441 -1.409 -0.207) 2.026 5.374 ( -6.186 -5.340 -5.085) 9.625 9.652 ( -9.235 -4.648 1.097) 10.396 11.062 ( -6.704 -11.164 0.950) 13.057 11.485 ( -7.405 -6.294 -20.539) 22.722 12.226 ( -3.285 9.258 -7.812) 12.551 13.846 ( 0.062 0.952 19.746) 19.769 14.388 ( 11.996 -2.868 21.052) 24.399 ======================= Grid point 259 (45/165) ======================= q-point: ( 0.20 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.736 ( 16.222 13.446 12.126) 24.311 1.997 ( 17.357 16.009 -0.410) 23.616 2.795 ( -3.307 5.083 -13.122) 14.455 3.046 ( 21.102 19.828 5.789) 29.529 3.581 ( 3.495 0.340 -13.732) 14.173 3.590 ( 8.859 1.315 3.384) 9.574 3.895 ( -1.189 9.523 9.398) 13.432 4.427 ( 6.197 4.260 1.302) 7.632 5.229 ( -4.793 -3.482 -5.101) 7.817 9.409 ( -11.991 -6.729 -0.140) 13.751 10.745 ( -13.721 -8.417 1.823) 16.200 11.363 ( 0.138 -10.972 -17.775) 20.889 12.259 ( -2.979 8.840 -3.822) 10.081 13.873 ( 0.375 2.965 14.294) 14.603 14.601 ( 12.424 0.032 11.419) 16.874 ======================= Grid point 260 (46/165) ======================= q-point: ( 0.27 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.145 ( 15.577 12.521 10.714) 22.676 2.430 ( 15.550 12.497 -1.538) 20.009 2.794 ( -2.915 6.008 -11.042) 12.904 3.485 ( 9.542 4.327 3.272) 10.977 3.608 ( 1.079 1.564 -17.781) 17.882 3.781 ( 10.289 6.823 4.675) 13.201 3.952 ( -0.433 7.654 8.893) 11.742 4.630 ( 9.710 5.961 2.184) 11.601 5.159 ( -0.435 -0.787 -2.625) 2.775 9.109 ( -13.602 -7.921 -0.174) 15.742 10.482 ( -8.460 -4.794 -1.748) 9.880 11.233 ( -1.780 -12.289 -11.990) 17.261 12.307 ( -1.478 8.424 -1.212) 8.638 13.908 ( -0.047 3.364 9.273) 9.864 14.789 ( 9.351 -1.064 6.805) 11.614 ======================= Grid point 261 (47/165) ======================= q-point: ( 0.33 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.515 ( 13.090 10.627 9.409) 19.308 2.697 ( 3.154 1.436 -10.360) 10.924 2.900 ( 7.405 13.979 0.352) 15.823 3.459 ( -6.265 -2.804 -2.813) 7.418 3.672 ( 1.999 0.791 -6.410) 6.761 3.953 ( 0.458 6.758 0.896) 6.832 4.148 ( 11.297 7.631 2.670) 13.892 4.846 ( 8.554 4.293 1.039) 9.627 5.198 ( 4.247 1.265 2.497) 5.087 8.801 ( -12.178 -7.415 0.502) 14.266 10.359 ( -1.821 -1.897 -2.466) 3.605 11.061 ( -3.697 -11.849 -8.131) 14.838 12.370 ( -0.910 7.898 -0.130) 7.951 13.939 ( -0.018 3.109 6.605) 7.300 14.896 ( 5.090 -2.897 2.527) 6.378 ======================= Grid point 262 (48/165) ======================= q-point: ( 0.40 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.665 ( -3.745 1.117 -11.962) 12.584 2.829 ( 10.365 6.859 10.948) 16.563 3.185 ( 7.089 8.895 8.757) 14.355 3.295 ( -8.274 0.499 -11.424) 14.114 3.703 ( 1.185 0.975 -2.444) 2.886 4.001 ( -1.461 4.557 -1.227) 4.940 4.356 ( 6.090 2.889 0.041) 6.741 5.000 ( 5.360 1.784 -1.065) 5.749 5.303 ( 5.499 0.953 7.442) 9.302 8.567 ( -6.943 -4.790 1.325) 8.538 10.374 ( 4.003 0.251 -0.651) 4.063 10.884 ( -3.284 -10.260 -6.186) 12.422 12.423 ( -1.910 7.020 0.093) 7.276 13.972 ( 0.317 2.895 5.908) 6.587 14.909 ( 0.873 -4.629 -2.013) 5.123 ======================= Grid point 263 (49/165) ======================= q-point: ( 0.47 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.574 ( -6.983 -0.232 -10.441) 12.563 3.031 ( 3.202 2.290 9.168) 9.978 3.078 ( -7.592 1.165 -0.813) 7.724 3.398 ( 1.986 5.926 -3.216) 7.029 3.760 ( 3.970 2.776 0.986) 4.944 3.989 ( -4.055 2.664 -3.497) 5.981 4.427 ( 0.978 -0.635 1.046) 1.567 5.062 ( 1.018 -0.526 -2.728) 2.959 5.373 ( 2.371 -1.821 9.990) 10.428 8.485 ( 0.949 -0.605 1.900) 2.208 10.467 ( 4.392 0.099 2.721) 5.168 10.784 ( 3.621 -6.396 -6.051) 9.520 12.438 ( -3.893 5.750 -0.096) 6.945 14.007 ( 0.170 3.125 6.620) 7.323 14.839 ( -2.468 -6.021 -6.403) 9.129 ======================= Grid point 265 (50/165) ======================= q-point: (-0.47 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.418 ( -10.469 -0.698 -7.889) 13.128 2.847 ( -12.130 -1.458 -7.155) 14.158 3.172 ( 3.360 3.007 11.484) 12.337 3.405 ( -3.745 0.677 -3.496) 5.168 3.856 ( 0.266 -0.391 -1.966) 2.022 3.947 ( -0.856 4.980 -0.123) 5.055 4.377 ( -4.662 -3.520 3.311) 6.715 5.027 ( -3.352 -2.247 -3.420) 5.290 5.344 ( -1.577 -4.545 10.239) 11.313 8.588 ( 8.804 3.625 2.055) 9.741 10.486 ( 0.390 -1.780 2.699) 3.256 10.919 ( 14.776 -1.848 -3.707) 15.345 12.404 ( -5.881 4.661 -0.569) 7.525 14.034 ( -1.325 3.798 8.354) 9.271 14.711 ( -4.449 -6.989 -9.790) 12.825 ======================= Grid point 266 (51/165) ======================= q-point: (-0.40 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.194 ( -14.379 -0.850 -4.414) 15.065 2.604 ( -14.005 -2.340 -7.802) 16.201 3.229 ( 1.013 0.917 9.223) 9.324 3.323 ( -4.817 -0.651 -5.104) 7.048 3.748 ( -7.604 -2.299 -8.449) 11.597 4.051 ( 3.947 3.548 5.234) 7.454 4.180 ( -12.467 -6.261 6.821) 15.529 4.894 ( -8.248 -4.521 -1.176) 9.480 5.263 ( -1.437 -4.065 6.468) 7.774 8.844 ( 14.103 6.338 1.982) 15.588 10.498 ( 2.654 0.013 2.299) 3.511 11.191 ( 18.405 -3.501 -2.970) 18.969 12.337 ( -7.042 5.050 -1.498) 8.794 14.028 ( -4.391 4.353 11.105) 12.710 14.555 ( -5.054 -7.118 -11.113) 14.131 ======================= Grid point 267 (52/165) ======================= q-point: (-0.33 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.905 ( -17.751 -0.884 -0.223) 17.775 2.302 ( -17.510 -3.728 -5.371) 18.691 3.202 ( -2.546 -4.222 -11.390) 12.411 3.265 ( -2.370 2.051 9.033) 9.561 3.576 ( -9.273 -2.685 -10.188) 14.035 3.806 ( -20.401 -7.960 9.642) 23.927 4.139 ( 2.232 1.258 6.576) 7.058 4.659 ( -11.804 -6.192 1.704) 13.438 5.238 ( 1.951 -1.600 0.987) 2.709 9.175 ( 15.696 6.624 2.159) 17.173 10.586 ( 6.045 2.481 2.270) 6.917 11.456 ( 18.804 -9.610 -4.961) 21.692 12.280 ( -6.495 8.126 -3.531) 10.985 13.964 ( -7.605 4.002 15.474) 17.700 14.402 ( -5.325 -5.368 -9.404) 12.067 ======================= Grid point 268 (53/165) ======================= q-point: (-0.27 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.569 ( -19.808 -0.333 4.500) 20.315 1.921 ( -21.486 -4.376 -2.232) 22.040 3.065 ( -11.208 -6.885 -11.439) 17.432 3.171 ( -10.260 -9.817 5.082) 15.082 3.335 ( -10.122 1.136 10.279) 14.471 3.467 ( -11.388 2.082 -9.153) 14.758 4.129 ( -3.990 -3.694 7.571) 9.321 4.419 ( -7.464 -3.244 0.295) 8.144 5.293 ( 5.140 -0.172 -2.331) 5.646 9.492 ( 13.795 4.235 2.865) 14.712 10.752 ( 8.462 4.804 0.966) 9.778 11.633 ( 16.561 -16.380 -7.692) 24.530 12.286 ( -3.645 10.140 -8.443) 13.690 13.863 ( -7.461 3.676 23.952) 25.355 14.263 ( -6.756 -1.266 -4.815) 8.392 ======================= Grid point 269 (54/165) ======================= q-point: (-0.20 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( -20.061 1.753 10.024) 22.494 1.480 ( -24.426 -3.190 1.181) 24.661 2.521 ( -32.363 -10.313 15.791) 37.458 2.974 ( -3.219 -10.103 -14.050) 17.602 3.270 ( -7.071 5.368 1.202) 8.959 3.346 ( -6.700 5.098 -6.322) 10.529 3.917 ( -11.603 -6.987 6.545) 15.043 4.378 ( 2.898 0.020 -0.747) 2.993 5.402 ( 7.141 0.034 -3.843) 8.109 9.720 ( 9.779 -0.247 3.654) 10.442 10.954 ( 6.768 7.007 -5.367) 11.123 11.723 ( 13.865 -16.812 -9.025) 23.587 12.302 ( -4.034 2.397 -15.229) 15.936 13.827 ( -0.069 3.594 33.489) 33.681 14.162 ( -5.894 6.715 7.598) 11.729 ======================= Grid point 274 (55/165) ======================= q-point: ( 0.13 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.618 ( 14.228 15.767 9.861) 23.416 1.901 ( 13.820 19.366 -1.906) 23.868 2.936 ( -3.393 8.480 -14.332) 16.995 2.989 ( 9.291 24.118 8.950) 27.351 3.433 ( 8.851 1.492 9.440) 13.026 3.529 ( 6.640 4.779 -14.426) 16.584 4.022 ( -1.676 9.897 8.186) 12.952 4.391 ( 2.765 4.161 0.562) 5.028 5.273 ( -4.647 -4.480 -4.205) 7.704 9.512 ( -8.358 -9.609 1.407) 12.813 10.831 ( -5.202 -11.150 2.801) 12.619 11.354 ( -12.942 -6.364 -12.644) 19.180 12.368 ( 0.276 4.285 -9.335) 10.275 13.901 ( 1.972 4.959 18.341) 19.102 14.363 ( 12.534 -0.106 6.830) 14.275 ======================= Grid point 275 (56/165) ======================= q-point: ( 0.20 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.020 ( 14.366 14.406 9.317) 22.377 2.322 ( 13.601 15.849 -3.057) 21.107 2.932 ( -4.343 8.144 -10.563) 14.027 3.365 ( 10.285 8.791 3.273) 13.920 3.588 ( 4.725 2.846 -10.492) 11.854 3.699 ( 7.667 10.096 2.900) 13.005 4.063 ( -2.442 6.743 8.191) 10.887 4.546 ( 7.078 7.589 2.666) 10.714 5.171 ( -2.670 -2.176 -3.505) 4.914 9.240 ( -11.167 -10.456 0.444) 15.304 10.593 ( -9.823 -6.746 1.118) 11.969 11.138 ( -3.632 -10.836 -9.381) 14.785 12.416 ( -0.660 6.396 -4.927) 8.100 13.969 ( -0.962 6.645 8.453) 10.795 14.571 ( 12.509 -2.865 6.712) 14.482 ======================= Grid point 276 (57/165) ======================= q-point: ( 0.27 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.396 ( 13.413 11.882 9.020) 20.061 2.652 ( 7.647 9.391 -7.628) 14.313 2.979 ( -0.029 11.814 -2.734) 12.126 3.487 ( 1.044 -1.185 3.578) 3.911 3.664 ( 1.133 3.560 -13.419) 13.929 3.982 ( 8.425 10.723 1.344) 13.703 4.103 ( 0.692 7.265 6.028) 9.465 4.749 ( 7.687 5.789 2.859) 10.039 5.149 ( 1.650 -0.325 -0.670) 1.811 8.930 ( -12.016 -10.124 0.637) 15.726 10.399 ( -5.961 -3.511 -1.339) 7.046 10.973 ( -2.019 -12.901 -5.057) 14.003 12.478 ( -0.723 8.203 -2.312) 8.553 14.004 ( -2.214 6.068 3.806) 7.497 14.725 ( 9.546 -5.001 4.420) 11.648 ======================= Grid point 277 (58/165) ======================= q-point: ( 0.33 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.713 ( 10.783 7.058 7.638) 14.981 2.746 ( -1.773 5.003 -9.207) 10.628 3.181 ( 5.810 12.536 7.034) 15.504 3.439 ( -5.346 2.137 -4.787) 7.487 3.704 ( 0.271 2.440 -5.963) 6.449 4.096 ( -1.974 7.217 0.235) 7.486 4.274 ( 7.208 4.644 -0.103) 8.575 4.914 ( 6.366 2.555 1.039) 6.938 5.211 ( 5.072 -0.172 3.838) 6.363 8.647 ( -9.210 -7.999 1.278) 12.266 10.324 ( 0.327 -1.634 -0.997) 1.942 10.807 ( -2.013 -12.784 -2.580) 13.196 12.546 ( -1.770 9.168 -1.208) 9.415 14.023 ( -1.802 5.076 2.603) 5.983 14.797 ( 5.355 -6.616 0.597) 8.532 ======================= Grid point 278 (59/165) ======================= q-point: ( 0.40 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.695 ( -5.694 1.975 -8.899) 10.748 2.956 ( 7.934 5.107 10.587) 14.181 3.246 ( -6.941 1.694 5.767) 9.182 3.468 ( -0.253 11.814 -8.964) 14.832 3.739 ( 1.637 2.674 -0.556) 3.185 4.106 ( -4.285 5.640 -2.658) 7.566 4.386 ( 3.119 0.224 0.013) 3.127 5.016 ( 3.716 0.016 -1.289) 3.933 5.288 ( 4.456 -2.576 7.252) 8.893 8.477 ( -2.676 -4.165 1.821) 5.275 10.370 ( 5.559 -0.576 1.593) 5.811 10.663 ( -0.008 -11.151 -2.073) 11.342 12.588 ( -4.101 8.841 -1.057) 9.803 14.050 ( -0.625 4.934 3.387) 6.017 14.780 ( 1.199 -7.899 -3.683) 8.798 ======================= Grid point 279 (60/165) ======================= q-point: (-0.53 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.591 ( -8.452 1.958 -6.199) 10.663 3.033 ( -6.003 -0.326 1.530) 6.204 3.166 ( -1.091 5.197 6.623) 8.489 3.506 ( -5.039 4.697 -4.930) 8.471 3.828 ( 3.389 3.527 1.487) 5.112 4.067 ( -5.631 4.988 -4.440) 8.736 4.394 ( -0.971 -2.382 1.880) 3.186 5.041 ( -0.187 -1.301 -2.698) 3.001 5.295 ( 1.067 -5.805 8.707) 10.519 8.482 ( 5.505 0.206 1.992) 5.858 10.444 ( 2.275 -2.202 4.086) 5.169 10.645 ( 10.506 -6.932 -2.252) 12.787 12.577 ( -6.491 7.465 -1.367) 9.986 14.100 ( -0.251 6.213 5.102) 8.044 14.686 ( -2.002 -9.010 -7.314) 11.776 ======================= Grid point 280 (61/165) ======================= q-point: (-0.47 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.437 ( -11.986 2.409 -2.859) 12.556 2.846 ( -13.594 0.814 -6.627) 15.145 3.218 ( 1.011 1.455 9.078) 9.249 3.428 ( -6.558 1.734 -3.107) 7.461 3.840 ( -4.186 -1.090 -5.538) 7.027 4.062 ( -0.769 5.791 1.088) 5.942 4.296 ( -6.852 -4.034 4.254) 9.018 4.976 ( -5.283 -2.839 -1.413) 6.162 5.229 ( -0.549 -6.252 6.816) 9.265 8.661 ( 12.389 3.407 1.758) 12.969 10.446 ( 2.186 -2.096 2.677) 4.042 10.834 ( 16.309 -5.797 -0.326) 17.312 12.521 ( -7.451 6.176 -2.006) 9.883 14.155 ( -2.307 8.209 7.655) 11.459 14.542 ( -3.315 -9.595 -9.470) 13.882 ======================= Grid point 281 (62/165) ======================= q-point: (-0.40 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.218 ( -16.260 2.810 1.320) 16.554 2.590 ( -16.812 0.694 -7.078) 18.254 3.200 ( -2.250 -3.613 -2.260) 4.820 3.352 ( -4.252 3.232 4.249) 6.825 3.710 ( -8.039 -1.504 -11.142) 13.821 4.034 ( -12.052 -4.906 4.776) 13.861 4.141 ( -1.869 2.317 7.286) 7.871 4.797 ( -10.282 -4.933 2.246) 11.623 5.184 ( 1.268 -3.355 1.470) 3.877 8.953 ( 15.960 4.152 1.427) 16.553 10.500 ( 5.392 -0.030 2.325) 5.872 11.053 ( 16.392 -8.485 -1.905) 18.556 12.457 ( -6.329 5.622 -3.290) 9.082 14.154 ( -7.324 6.382 10.684) 14.440 14.410 ( -2.013 -5.360 -8.458) 10.214 ======================= Grid point 282 (63/165) ======================= q-point: (-0.33 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.934 ( -19.596 3.237 5.577) 20.630 2.273 ( -20.480 0.772 -4.596) 21.004 3.087 ( -3.901 -7.078 -11.650) 14.179 3.309 ( -6.891 1.949 6.908) 9.950 3.545 ( -10.616 0.305 -7.723) 13.132 3.706 ( -16.220 -2.177 3.943) 16.834 4.139 ( -1.244 -1.717 7.449) 7.745 4.556 ( -11.330 -3.330 2.608) 12.094 5.203 ( 3.724 -1.805 -2.102) 4.641 9.266 ( 15.692 1.927 1.359) 15.868 10.632 ( 8.967 1.294 2.571) 9.418 11.223 ( 14.274 -10.433 -6.400) 18.803 12.418 ( -4.041 3.919 -5.879) 8.140 14.034 ( -8.604 -0.078 12.542) 15.210 14.369 ( -3.585 4.940 -1.327) 6.247 ======================= Grid point 290 (64/165) ======================= q-point: ( 0.20 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.293 ( 12.307 12.359 6.051) 18.461 2.618 ( 9.680 13.409 -6.343) 17.713 3.102 ( -2.025 8.235 -4.115) 9.426 3.426 ( 4.838 0.797 5.314) 7.231 3.686 ( 2.198 5.950 -13.623) 15.027 3.964 ( 6.209 13.424 3.738) 15.255 4.162 ( 0.753 3.459 6.460) 7.367 4.723 ( 3.716 9.563 4.025) 11.021 5.141 ( -1.545 -0.927 -1.550) 2.377 8.993 ( -8.612 -13.806 0.919) 16.298 10.475 ( -6.357 -4.996 0.997) 8.147 10.932 ( -7.967 -9.901 -2.804) 13.014 12.524 ( 3.430 4.840 -3.551) 6.914 14.130 ( -2.629 9.006 1.722) 9.538 14.491 ( 10.140 -4.914 3.690) 11.857 ======================= Grid point 291 (65/165) ======================= q-point: ( 0.27 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.600 ( 10.839 8.189 5.509) 14.659 2.820 ( 0.932 7.658 -7.568) 10.807 3.214 ( 3.916 9.809 6.756) 12.538 3.497 ( 1.693 3.296 -0.431) 3.730 3.749 ( -0.783 4.894 -9.101) 10.363 4.163 ( 3.602 6.792 -1.021) 7.756 4.235 ( 2.674 5.832 2.370) 6.839 4.861 ( 3.370 5.381 3.941) 7.473 5.138 ( 2.259 -0.930 0.421) 2.479 8.709 ( -8.712 -11.449 1.326) 14.448 10.339 ( -4.213 -2.474 -0.166) 4.889 10.727 ( -3.696 -11.554 0.649) 12.149 12.634 ( 1.914 7.449 -2.086) 7.969 14.143 ( -4.744 7.456 -1.769) 9.012 14.600 ( 8.826 -7.128 2.866) 11.702 ======================= Grid point 292 (66/165) ======================= q-point: ( 0.33 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.785 ( 0.505 2.963 -3.921) 4.941 2.889 ( 3.793 5.871 5.675) 9.004 3.331 ( -0.238 3.443 10.130) 10.701 3.602 ( 1.494 12.561 -7.193) 14.551 3.766 ( -1.782 3.582 -3.958) 5.628 4.221 ( -1.766 3.927 -2.853) 5.165 4.345 ( 2.741 3.604 -0.625) 4.571 4.952 ( 3.456 1.376 1.506) 4.013 5.182 ( 4.137 -2.881 3.551) 6.166 8.488 ( -5.040 -7.528 1.867) 9.250 10.294 ( 1.400 -1.323 0.989) 2.165 10.566 ( -1.779 -10.975 2.036) 11.303 12.726 ( -0.988 8.509 -1.581) 8.711 14.137 ( -3.204 6.109 -0.952) 6.964 14.644 ( 4.914 -8.282 -0.907) 9.673 ======================= Grid point 293 (67/165) ======================= q-point: ( 0.40 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.745 ( -6.208 3.022 -3.856) 7.908 3.015 ( 4.368 0.681 8.340) 9.440 3.306 ( -5.262 3.822 5.231) 8.346 3.679 ( -7.036 8.097 -8.221) 13.515 3.819 ( 3.028 5.527 1.784) 6.550 4.203 ( -3.649 2.847 -6.064) 7.629 4.386 ( -0.522 0.907 1.097) 1.516 5.010 ( 2.435 -0.303 -0.932) 2.625 5.200 ( 2.668 -6.002 5.821) 8.776 8.404 ( 1.798 -3.014 2.115) 4.098 10.356 ( 5.978 -0.662 3.866) 7.150 10.455 ( 1.494 -9.140 1.136) 9.330 12.757 ( -4.882 7.538 -1.692) 9.139 14.168 ( -0.384 6.674 1.034) 6.765 14.604 ( 0.751 -9.257 -4.527) 10.332 ======================= Grid point 295 (68/165) ======================= q-point: (-0.53 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.648 ( -8.781 3.564 -1.387) 9.577 3.013 ( -4.178 -2.038 0.671) 4.697 3.266 ( -3.803 4.502 7.843) 9.810 3.587 ( -8.964 3.375 -5.015) 10.812 3.878 ( -1.189 0.952 -1.084) 1.870 4.174 ( -3.750 4.874 -5.902) 8.523 4.349 ( -3.467 -1.417 2.877) 4.722 5.016 ( -1.628 -1.325 -0.537) 2.167 5.160 ( 0.897 -6.536 5.512) 8.597 8.490 ( 9.236 0.435 1.936) 9.446 10.381 ( 1.668 -4.042 2.965) 5.284 10.534 ( 12.361 -3.450 2.334) 13.044 12.712 ( -7.476 5.386 -1.975) 9.424 14.255 ( 0.999 8.930 3.024) 9.481 14.490 ( -2.446 -10.110 -6.556) 12.295 ======================= Grid point 296 (69/165) ======================= q-point: (-0.47 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.505 ( -12.445 4.148 2.007) 13.270 2.856 ( -11.567 -0.392 -6.225) 13.141 3.230 ( -4.240 -0.131 6.565) 7.816 3.471 ( -6.371 2.204 -0.877) 6.799 3.807 ( -5.132 -2.310 -7.950) 9.740 4.149 ( -5.196 2.052 -1.387) 5.756 4.242 ( -6.479 -0.693 4.998) 8.212 4.908 ( -7.221 -3.842 3.597) 8.936 5.133 ( 1.102 -2.368 0.996) 2.795 8.713 ( 14.552 1.423 1.437) 14.692 10.399 ( 4.441 -2.837 1.540) 5.491 10.731 ( 13.613 -3.272 1.507) 14.082 12.621 ( -7.488 3.214 -2.475) 8.516 14.309 ( -6.373 -3.550 0.519) 7.313 14.386 ( 2.063 4.780 -1.447) 5.404 ======================= Grid point 307 (70/165) ======================= q-point: ( 0.27 0.27 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.729 ( 7.797 5.011 1.830) 9.447 2.950 ( -1.892 4.698 -0.603) 5.100 3.332 ( 3.734 2.921 9.588) 10.696 3.634 ( 6.266 8.855 -3.945) 11.543 3.851 ( -1.276 4.982 -4.818) 7.047 4.232 ( 1.368 0.066 -4.622) 4.821 4.351 ( 3.801 5.623 0.602) 6.814 4.961 ( -1.248 4.332 4.267) 6.207 5.107 ( 0.718 -2.082 0.767) 2.332 8.495 ( -5.368 -9.254 1.899) 10.865 10.304 ( -3.628 -0.832 1.396) 3.976 10.513 ( -4.310 -9.622 4.109) 11.316 12.774 ( 4.194 6.274 -1.870) 7.775 14.286 ( -6.502 6.169 -5.068) 10.297 14.457 ( 7.456 -6.490 1.741) 10.037 ======================= Grid point 308 (71/165) ======================= q-point: ( 0.33 0.27 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.849 ( -0.365 3.457 -0.165) 3.480 2.955 ( 1.483 0.688 5.768) 5.995 3.384 ( -0.433 2.123 7.047) 7.373 3.817 ( 2.919 4.507 1.735) 5.643 3.875 ( -2.778 10.344 -7.793) 13.246 4.211 ( -0.042 -4.328 -5.347) 6.879 4.450 ( -0.231 5.695 -1.716) 5.952 4.978 ( 0.703 1.405 2.037) 2.572 5.100 ( 1.935 -4.938 2.599) 5.906 8.362 ( -1.427 -4.635 2.255) 5.348 10.276 ( 1.416 -0.287 2.894) 3.234 10.380 ( -1.462 -7.251 4.492) 8.654 12.873 ( -0.239 5.654 -1.731) 5.918 14.258 ( -2.975 5.776 -2.633) 7.010 14.481 ( 3.390 -7.478 -2.110) 8.477 ======================= Grid point 309 (72/165) ======================= q-point: (-0.60 0.27 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.813 ( -6.016 3.508 0.718) 7.001 2.993 ( 1.989 -2.512 4.840) 5.805 3.373 ( -2.995 2.286 6.655) 7.647 3.785 ( -7.842 3.104 -2.202) 8.717 3.927 ( -3.278 3.086 -2.785) 5.294 4.199 ( 2.955 -1.566 -6.529) 7.336 4.443 ( -5.351 3.245 -0.974) 6.334 5.010 ( 0.854 -0.418 1.281) 1.596 5.078 ( 1.964 -4.183 3.246) 5.648 8.362 ( 4.734 -1.088 2.258) 5.357 10.312 ( 0.911 -4.737 2.821) 5.588 10.352 ( 6.631 0.443 4.896) 8.255 12.870 ( -5.117 3.226 -1.809) 6.314 14.304 ( 1.049 5.620 -1.400) 5.886 14.431 ( -0.317 -6.522 -3.552) 7.433 ======================= Grid point 323 (73/165) ======================= q-point: ( 0.33 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.922 ( -1.679 -3.358 3.488) 5.124 2.922 ( 1.679 3.358 3.488) 5.124 3.408 ( -0.000 -0.000 6.316) 6.316 3.856 ( -0.000 -0.000 2.875) 2.875 4.076 ( -3.792 -7.585 -6.438) 10.647 4.076 ( 3.792 7.585 -6.438) 10.647 4.519 ( -0.000 -0.000 -2.932) 2.932 5.015 ( -1.094 -2.188 2.229) 3.310 5.015 ( 1.094 2.188 2.229) 3.310 8.314 ( -0.000 -0.000 2.397) 2.397 10.288 ( -0.717 -1.433 4.385) 4.668 10.288 ( 0.717 1.433 4.385) 4.668 12.934 ( -0.000 -0.000 -1.761) 1.761 14.361 ( -1.918 -3.837 -2.778) 5.111 14.361 ( 1.918 3.837 -2.778) 5.111 ======================= Grid point 482 (74/165) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( 0.000 -0.000 25.979) 25.979 1.120 ( 0.000 0.000 25.979) 25.979 1.888 ( -0.000 0.000 44.537) 44.537 2.517 ( 0.000 0.000 -17.495) 17.495 2.517 ( 0.000 -0.000 -17.495) 17.495 3.437 ( 0.000 0.000 4.562) 4.562 3.437 ( 0.000 0.000 4.562) 4.562 4.420 ( 0.000 0.000 -31.688) 31.688 6.133 ( -0.000 -0.000 7.964) 7.964 10.048 ( -0.000 0.000 6.922) 6.922 10.048 ( 0.000 0.000 6.922) 6.922 11.939 ( -0.000 0.000 -5.941) 5.941 11.939 ( 0.000 0.000 -5.941) 5.941 13.712 ( 0.000 0.000 0.683) 0.683 16.474 ( -0.000 -0.000 2.231) 2.231 ======================= Grid point 483 (75/165) ======================= q-point: ( 0.07 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( 5.491 3.170 23.763) 24.595 1.263 ( 8.806 5.084 24.745) 26.753 2.071 ( 13.835 7.988 36.602) 39.936 2.458 ( -1.524 -0.880 -17.290) 17.379 2.690 ( 10.576 6.106 -17.276) 21.156 3.480 ( 2.422 1.398 3.527) 4.501 3.505 ( 6.667 3.849 5.123) 9.248 4.368 ( -3.911 -2.258 -26.019) 26.408 5.847 ( -18.783 -10.844 8.814) 23.411 9.956 ( -5.594 -3.230 6.391) 9.086 10.443 ( 24.322 14.042 -3.398) 28.289 11.809 ( -10.195 -5.886 -5.002) 12.790 11.989 ( 2.271 1.311 -5.462) 6.059 13.786 ( 6.012 3.471 1.027) 7.018 15.935 ( -36.505 -21.076 20.373) 46.818 ======================= Grid point 484 (76/165) ======================= q-point: ( 0.13 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.379 ( 15.127 8.734 14.999) 23.023 1.513 ( 12.504 7.219 21.673) 26.041 2.442 ( 0.016 0.009 -16.267) 16.267 2.456 ( 18.324 10.579 21.615) 30.247 2.960 ( 11.674 6.740 -15.206) 20.320 3.549 ( 3.579 2.066 2.285) 4.722 3.709 ( 10.109 5.837 6.676) 13.447 4.288 ( -1.648 -0.952 -14.727) 14.849 5.456 ( -13.848 -7.995 2.057) 16.122 9.792 ( -8.567 -4.946 4.833) 11.010 10.915 ( 14.413 8.322 -11.144) 20.030 11.455 ( -19.409 -11.206 -0.731) 22.423 12.044 ( 2.508 1.448 -4.097) 5.017 13.948 ( 6.748 3.896 2.417) 8.158 15.204 ( -22.306 -12.878 26.629) 37.048 ======================= Grid point 485 (77/165) ======================= q-point: ( 0.20 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.775 ( 18.138 10.472 7.044) 22.097 1.830 ( 14.573 8.414 17.681) 24.409 2.454 ( 0.969 0.560 -14.206) 14.250 2.872 ( 16.335 9.431 0.007) 18.862 3.209 ( 10.322 5.959 -4.609) 12.779 3.643 ( 4.373 2.525 0.851) 5.121 3.926 ( 7.524 4.344 8.171) 11.926 4.340 ( 6.564 3.790 -4.482) 8.805 5.208 ( -7.619 -4.399 -2.828) 9.241 9.561 ( -11.310 -6.530 3.114) 13.426 10.959 ( -18.295 -10.563 -6.577) 22.126 11.137 ( 2.096 1.210 -3.467) 4.228 12.108 ( 3.062 1.768 -2.463) 4.310 14.057 ( 2.468 1.425 5.564) 6.252 14.918 ( -4.164 -2.404 15.421) 16.153 ======================= Grid point 486 (78/165) ======================= q-point: ( 0.27 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.169 ( 13.858 8.001 10.920) 19.373 2.189 ( 17.225 9.945 1.186) 19.925 2.490 ( 2.570 1.484 -8.952) 9.431 3.149 ( 7.576 4.374 -19.869) 21.710 3.488 ( 13.485 7.785 10.640) 18.859 3.746 ( 4.363 2.519 -0.698) 5.086 4.033 ( 1.999 1.154 7.347) 7.701 4.561 ( 11.016 6.360 1.524) 12.811 5.116 ( 0.161 0.093 -1.216) 1.230 9.275 ( -13.145 -7.589 1.999) 15.310 10.578 ( -12.935 -7.468 -1.228) 14.987 11.133 ( -2.861 -1.652 -7.804) 8.475 12.186 ( 3.643 2.103 -1.078) 4.342 14.082 ( 0.249 0.144 7.656) 7.661 14.908 ( 1.382 0.798 4.807) 5.065 ======================= Grid point 487 (79/165) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.388 ( 3.799 2.194 -8.024) 9.145 2.558 ( 14.251 8.228 -5.357) 17.306 2.639 ( 11.223 6.479 9.024) 15.791 3.280 ( 4.576 2.642 -13.204) 14.222 3.724 ( 4.217 2.435 9.831) 10.971 3.837 ( 3.298 1.904 -2.301) 4.449 4.084 ( 4.716 2.723 2.426) 5.961 4.800 ( 9.120 5.265 2.178) 10.753 5.213 ( 7.433 4.291 4.824) 9.845 8.968 ( -12.868 -7.429 1.748) 14.961 10.376 ( -4.563 -2.635 0.191) 5.273 11.021 ( -6.349 -3.666 -8.219) 11.014 12.272 ( 3.637 2.100 -0.148) 4.202 14.087 ( 0.429 0.248 8.136) 8.151 14.929 ( -0.178 -0.103 -1.916) 1.927 ======================= Grid point 488 (80/165) ======================= q-point: ( 0.40 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.413 ( -0.588 -0.339 -11.282) 11.302 2.822 ( 7.562 4.366 -13.994) 16.494 2.924 ( 11.984 6.919 12.011) 18.323 3.378 ( 4.158 2.401 2.695) 5.506 3.712 ( -2.382 -1.375 6.134) 6.723 3.890 ( 1.101 0.636 -3.908) 4.109 4.245 ( 7.196 4.155 -2.614) 8.711 4.974 ( 5.811 3.355 1.954) 6.989 5.410 ( 8.479 4.895 8.670) 13.077 8.703 ( -9.473 -5.469 2.052) 11.130 10.358 ( 2.744 1.584 1.691) 3.592 10.857 ( -7.398 -4.271 -8.210) 11.849 12.347 ( 2.630 1.518 0.391) 3.062 14.105 ( 1.154 0.666 8.317) 8.423 14.888 ( -3.349 -1.934 -6.317) 7.407 ======================= Grid point 489 (81/165) ======================= q-point: ( 0.47 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.374 ( -2.745 -1.585 -9.770) 10.271 2.873 ( -2.931 -1.692 -15.471) 15.837 3.169 ( 8.908 5.143 11.134) 15.158 3.464 ( 1.907 1.101 12.945) 13.131 3.708 ( 3.437 1.985 -0.764) 4.042 3.880 ( -2.005 -1.158 -5.500) 5.968 4.375 ( 3.822 2.207 -3.843) 5.852 5.061 ( 1.487 0.858 1.744) 2.447 5.568 ( 4.579 2.644 9.369) 10.758 8.553 ( -3.100 -1.790 2.331) 4.271 10.481 ( 6.968 4.023 3.185) 8.653 10.702 ( -5.084 -2.935 -8.564) 10.383 12.387 ( 0.689 0.398 0.673) 1.042 14.139 ( 1.675 0.967 8.521) 8.737 14.779 ( -5.788 -3.342 -8.636) 10.921 ======================= Grid point 490 (82/165) ======================= q-point: (-0.47 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.285 ( -4.966 -2.867 -7.222) 9.222 2.735 ( -7.949 -4.589 -10.006) 13.578 3.333 ( 5.363 3.097 10.310) 12.027 3.431 ( -4.188 -2.418 5.371) 7.227 3.795 ( -5.288 -3.053 -7.147) 9.401 3.860 ( 8.164 4.714 1.298) 9.516 4.420 ( -0.011 -0.007 -3.162) 3.162 5.041 ( -3.098 -1.789 1.018) 3.719 5.607 ( -1.300 -0.750 8.931) 9.056 8.569 ( 4.509 2.603 2.159) 5.637 10.535 ( -2.315 -1.336 -0.558) 2.731 10.761 ( 9.994 5.770 -5.424) 12.751 12.375 ( -1.701 -0.982 0.789) 2.116 14.178 ( 1.623 0.937 8.732) 8.931 14.633 ( -6.565 -3.790 -8.238) 11.195 ======================= Grid point 491 (83/165) ======================= q-point: (-0.40 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.144 ( -7.183 -4.147 -3.677) 9.072 2.534 ( -9.089 -5.247 -6.438) 12.312 3.289 ( -7.820 -4.515 -0.630) 9.051 3.421 ( 2.347 1.355 9.589) 9.965 3.641 ( -7.886 -4.553 -8.917) 12.745 4.039 ( 6.711 3.875 1.705) 7.935 4.365 ( -5.089 -2.938 -0.268) 5.883 4.927 ( -6.455 -3.727 -0.761) 7.493 5.516 ( -6.075 -3.507 7.828) 10.511 8.752 ( 10.954 6.325 1.540) 12.742 10.505 ( 0.278 0.160 -1.298) 1.337 11.023 ( 11.676 6.741 -7.728) 15.541 12.309 ( -3.877 -2.238 0.767) 4.542 14.209 ( 0.984 0.568 8.724) 8.798 14.488 ( -5.716 -3.300 -4.304) 7.880 ======================= Grid point 492 (84/165) ======================= q-point: (-0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.955 ( -9.129 -5.270 0.872) 10.577 2.315 ( -9.974 -5.758 -2.988) 11.898 3.084 ( -9.454 -5.458 -6.588) 12.750 3.437 ( -8.420 -4.861 -11.424) 15.001 3.452 ( -0.688 -0.397 9.446) 9.479 4.145 ( -3.608 -2.083 3.789) 5.632 4.176 ( -5.502 -3.177 2.496) 6.826 4.755 ( -8.281 -4.781 -2.314) 9.838 5.359 ( -6.486 -3.745 4.526) 8.751 9.055 ( 14.608 8.434 0.872) 16.891 10.553 ( 3.759 2.170 -1.039) 4.463 11.285 ( 10.872 6.277 -12.693) 17.853 12.202 ( -5.219 -3.013 0.552) 6.052 14.223 ( 0.177 0.102 6.865) 6.868 14.375 ( -3.865 -2.232 4.657) 6.450 ======================= Grid point 493 (85/165) ======================= q-point: (-0.27 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.726 ( -10.431 -6.022 6.279) 13.583 2.059 ( -12.335 -7.121 2.996) 14.555 2.871 ( -8.645 -4.991 -13.408) 16.716 3.213 ( -9.845 -5.684 -13.230) 17.443 3.444 ( -0.669 -0.386 8.494) 8.529 3.785 ( -19.578 -11.303 12.385) 25.777 4.196 ( -0.287 -0.166 -2.401) 2.423 4.535 ( -10.750 -6.206 -0.326) 12.417 5.261 ( -1.300 -0.751 -1.157) 1.896 9.403 ( 14.922 8.615 0.764) 17.247 10.664 ( 5.330 3.077 -1.732) 6.394 11.526 ( 9.969 5.755 -16.543) 20.154 12.078 ( -5.269 -3.042 -0.049) 6.084 14.205 ( -2.429 -1.402 -1.874) 3.373 14.334 ( 1.446 0.835 22.740) 22.801 ======================= Grid point 494 (86/165) ======================= q-point: (-0.20 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.481 ( -10.439 -6.027 12.295) 17.218 1.747 ( -14.208 -8.203 11.089) 19.802 2.684 ( -7.794 -4.500 -16.530) 18.821 2.989 ( -9.298 -5.368 -14.863) 18.335 3.281 ( -23.160 -13.372 16.938) 31.656 3.426 ( -0.733 -0.423 7.471) 7.519 4.121 ( -8.186 -4.726 -1.903) 9.642 4.311 ( -5.607 -3.237 -4.043) 7.634 5.305 ( 5.008 2.891 -3.125) 6.573 9.722 ( 12.124 7.000 1.746) 14.108 10.763 ( 2.080 1.201 -4.363) 4.981 11.742 ( 8.338 4.814 -16.733) 19.305 11.969 ( -3.845 -2.220 -1.320) 4.632 14.106 ( -5.791 -3.343 -0.541) 6.709 14.488 ( 13.008 7.510 31.446) 34.849 ======================= Grid point 495 (87/165) ======================= q-point: (-0.13 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( -8.253 -4.765 18.514) 20.822 1.434 ( -11.961 -6.906 20.132) 24.414 2.470 ( -12.488 -7.210 -0.550) 14.431 2.776 ( -17.811 -10.283 7.439) 21.871 2.789 ( -7.915 -4.570 -16.156) 18.562 3.414 ( -0.255 -0.147 6.443) 6.450 3.845 ( -13.229 -7.638 1.853) 15.387 4.292 ( 2.219 1.281 -15.490) 15.700 5.496 ( 11.697 6.753 1.654) 13.608 9.948 ( 7.227 4.172 3.796) 9.168 10.701 ( -8.702 -5.024 -7.737) 12.682 11.889 ( 4.074 2.352 -12.209) 13.084 11.908 ( -1.390 -0.802 -3.263) 3.636 13.947 ( -7.577 -4.374 1.224) 8.834 15.000 ( 31.974 18.460 34.877) 50.789 ======================= Grid point 496 (88/165) ======================= q-point: (-0.07 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.121 ( -3.289 -1.899 23.766) 24.067 1.224 ( -6.110 -3.527 26.293) 27.223 2.096 ( -16.059 -9.272 34.162) 38.870 2.532 ( -4.839 -2.794 -15.804) 16.763 2.628 ( -5.915 -3.415 -17.059) 18.376 3.416 ( 0.456 0.263 5.487) 5.513 3.569 ( -9.617 -5.553 3.053) 11.517 4.370 ( 3.667 2.117 -26.130) 26.471 5.853 ( 18.049 10.420 8.701) 22.584 10.054 ( 1.986 1.146 5.933) 6.361 10.343 ( -20.141 -11.628 -3.138) 23.467 11.903 ( 0.871 0.503 -5.128) 5.225 11.943 ( 1.058 0.611 -7.136) 7.240 13.784 ( -5.772 -3.332 1.016) 6.742 15.900 ( 40.676 23.484 21.919) 51.832 ======================= Grid point 498 (89/165) ======================= q-point: ( 0.07 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.261 ( 9.363 9.526 18.206) 22.580 1.393 ( 8.874 8.833 23.084) 26.261 2.360 ( 7.233 16.172 15.452) 23.508 2.537 ( -3.987 10.304 -7.957) 13.615 2.842 ( 10.833 9.190 -14.390) 20.220 3.460 ( 4.904 -0.537 5.223) 7.185 3.717 ( 2.602 13.628 3.322) 14.267 4.306 ( -1.989 -2.991 -18.069) 18.422 5.561 ( -9.556 -14.202 3.975) 17.573 9.914 ( -9.120 -3.286 4.677) 10.763 10.727 ( 15.293 11.144 -8.379) 20.695 11.680 ( -16.924 -6.922 -4.481) 18.826 12.025 ( 3.843 2.640 -6.215) 7.769 13.903 ( 4.478 7.434 1.602) 8.826 15.288 ( -13.277 -35.645 30.546) 48.784 ======================= Grid point 499 (90/165) ======================= q-point: ( 0.13 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.604 ( 15.484 12.932 9.571) 22.329 1.680 ( 12.748 9.984 19.134) 25.065 2.492 ( -1.214 5.354 -15.403) 16.352 2.757 ( 9.743 16.077 6.334) 19.837 3.124 ( 9.426 10.562 -6.686) 15.656 3.558 ( 6.316 0.316 3.887) 7.423 3.912 ( 3.873 12.069 5.259) 13.723 4.293 ( 2.510 2.044 -8.089) 8.713 5.294 ( -8.401 -7.305 -2.052) 11.320 9.696 ( -10.795 -5.569 3.089) 12.533 10.998 ( 9.643 -0.365 -9.671) 13.662 11.232 ( -22.216 -10.558 -0.969) 24.617 12.113 ( 1.856 5.088 -4.753) 7.206 14.039 ( 2.928 4.741 3.784) 6.735 14.891 ( -2.373 -15.675 22.526) 27.546 ======================= Grid point 500 (91/165) ======================= q-point: ( 0.20 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.010 ( 15.493 12.305 3.056) 20.019 2.023 ( 14.337 10.920 14.849) 23.352 2.528 ( -1.158 6.848 -12.491) 14.292 3.055 ( 9.410 7.821 -14.755) 19.169 3.385 ( 8.706 11.052 6.990) 15.709 3.680 ( 6.063 2.422 2.098) 6.857 4.054 ( 0.828 7.111 5.884) 9.267 4.450 ( 9.187 7.204 0.348) 11.680 5.133 ( -3.642 -2.802 -3.354) 5.689 9.428 ( -12.584 -7.210 1.832) 14.618 10.772 ( -18.301 -7.979 -0.952) 19.987 11.077 ( 3.780 -6.218 -7.604) 10.525 12.195 ( 1.184 6.213 -2.959) 6.982 14.089 ( -0.249 1.681 6.721) 6.933 14.829 ( 4.961 -5.767 9.879) 12.468 ======================= Grid point 501 (92/165) ======================= q-point: ( 0.27 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.341 ( 8.148 7.912 -2.656) 11.664 2.378 ( 14.793 9.638 5.914) 18.620 2.622 ( 3.093 11.591 -3.657) 12.541 3.239 ( 5.130 5.108 -17.992) 19.394 3.618 ( 7.787 2.880 8.837) 12.126 3.827 ( 5.465 7.212 0.754) 9.080 4.094 ( -1.607 4.370 4.882) 6.746 4.696 ( 9.495 6.987 2.894) 12.139 5.132 ( 4.531 1.173 0.845) 4.756 9.123 ( -13.396 -7.773 1.456) 15.556 10.464 ( -9.832 -4.101 0.081) 10.654 11.025 ( -1.084 -7.897 -7.446) 10.908 12.280 ( 1.145 6.666 -1.485) 6.924 14.090 ( -0.492 0.630 7.485) 7.527 14.873 ( 4.349 -3.925 1.430) 6.031 ======================= Grid point 502 (93/165) ======================= q-point: ( 0.33 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.449 ( -0.492 4.218 -10.045) 10.906 2.711 ( 12.409 8.446 0.914) 15.039 2.857 ( 7.025 12.954 1.458) 14.808 3.357 ( 2.888 5.062 -6.174) 8.490 3.688 ( 1.708 -3.267 6.265) 7.269 3.946 ( -1.561 6.791 -0.765) 7.010 4.166 ( 5.700 4.572 -0.408) 7.319 4.897 ( 7.038 4.292 2.326) 8.565 5.286 ( 9.576 2.632 6.375) 11.801 8.826 ( -11.639 -6.904 1.800) 13.652 10.346 ( -1.273 -0.536 1.359) 1.937 10.897 ( -4.138 -7.890 -7.190) 11.448 12.364 ( 0.570 6.605 -0.521) 6.650 14.095 ( 0.514 0.463 7.471) 7.503 14.877 ( 0.868 -4.786 -3.997) 6.295 ======================= Grid point 503 (94/165) ======================= q-point: ( 0.40 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.450 ( -3.809 4.064 -8.752) 10.374 2.927 ( 1.058 6.673 -14.096) 15.631 3.077 ( 7.336 7.239 8.988) 13.675 3.450 ( 2.304 4.264 10.769) 11.809 3.678 ( 1.418 -0.457 0.394) 1.541 3.947 ( -3.924 4.019 -3.771) 6.765 4.313 ( 5.691 2.427 -3.475) 7.096 5.023 ( 3.933 1.458 1.995) 4.644 5.468 ( 8.393 0.690 8.457) 11.934 8.606 ( -6.515 -4.302 2.313) 8.143 10.396 ( 5.655 1.988 2.678) 6.565 10.741 ( -4.772 -6.790 -6.848) 10.760 12.424 ( -1.050 5.912 0.029) 6.004 14.119 ( 1.551 0.722 7.501) 7.694 14.807 ( -2.562 -5.896 -7.409) 9.809 ======================= Grid point 504 (95/165) ======================= q-point: ( 0.47 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.401 ( -6.616 4.201 -6.257) 10.028 2.875 ( -9.814 1.979 -13.006) 16.413 3.263 ( 6.784 3.871 10.589) 13.158 3.479 ( -2.287 0.525 8.598) 8.912 3.770 ( 5.542 3.864 -0.151) 6.757 3.895 ( -5.048 2.498 -5.563) 7.917 4.398 ( 2.524 0.127 -3.690) 4.473 5.057 ( -0.337 -1.107 1.482) 1.880 5.566 ( 3.677 -2.913 8.500) 9.709 8.532 ( 0.972 -0.398 2.463) 2.678 10.535 ( 3.466 0.642 3.502) 4.969 10.641 ( 3.714 -2.495 -7.139) 8.425 12.440 ( -3.357 4.632 0.293) 5.728 14.160 ( 1.930 1.358 7.558) 7.918 14.680 ( -4.596 -6.348 -8.448) 11.524 ======================= Grid point 506 (96/165) ======================= q-point: (-0.47 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.304 ( -9.672 4.582 -3.163) 11.160 2.684 ( -12.036 -0.599 -8.554) 14.778 3.345 ( -1.736 -2.849 4.439) 5.553 3.428 ( -1.443 2.997 7.104) 7.845 3.739 ( -7.336 -2.576 -7.644) 10.903 3.976 ( 5.832 6.211 1.487) 8.649 4.398 ( -1.634 -1.996 -2.057) 3.300 4.993 ( -4.583 -2.681 0.253) 5.316 5.534 ( -1.725 -6.319 7.916) 10.275 8.632 ( 8.450 3.486 2.036) 9.365 10.504 ( -0.876 -1.572 -0.963) 2.041 10.835 ( 13.409 1.184 -4.346) 14.145 12.401 ( -5.611 3.289 0.286) 6.510 14.208 ( 1.282 2.297 7.370) 7.826 14.534 ( -4.801 -5.905 -6.209) 9.822 ======================= Grid point 507 (97/165) ======================= q-point: (-0.40 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.155 ( -12.962 4.979 0.539) 13.896 2.462 ( -11.818 -2.078 -5.705) 13.287 3.188 ( -8.711 -5.367 -3.299) 10.750 3.462 ( -0.031 2.596 8.822) 9.196 3.554 ( -9.533 -4.272 -9.959) 14.432 4.116 ( 4.038 3.388 1.709) 5.541 4.287 ( -7.852 -4.423 2.084) 9.250 4.856 ( -7.579 -2.909 -1.522) 8.260 5.400 ( -4.690 -7.766 6.055) 10.908 8.878 ( 13.800 5.963 1.240) 15.084 10.514 ( 2.599 0.838 -0.612) 2.799 11.074 ( 13.962 -1.976 -8.310) 16.368 12.318 ( -7.186 2.860 -0.191) 7.737 14.247 ( -0.204 3.335 5.753) 6.652 14.406 ( -3.576 -4.580 0.738) 5.857 ======================= Grid point 508 (98/165) ======================= q-point: (-0.33 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.955 ( -15.633 4.802 4.722) 17.022 2.227 ( -12.678 -3.021 -1.197) 13.088 2.970 ( -9.256 -5.957 -9.567) 14.584 3.332 ( -10.216 -5.158 -12.650) 17.058 3.470 ( -1.453 1.752 8.618) 8.913 4.004 ( -15.466 -7.806 8.586) 19.335 4.198 ( 0.441 1.480 -0.367) 1.587 4.671 ( -10.399 -3.543 -0.684) 11.007 5.260 ( -2.281 -5.733 1.132) 6.273 9.205 ( 16.046 6.188 0.614) 17.209 10.607 ( 5.373 3.373 -0.456) 6.361 11.269 ( 14.088 -7.745 -12.009) 20.067 12.220 ( -7.735 4.197 -1.674) 8.958 14.252 ( -2.598 0.727 -3.295) 4.258 14.339 ( -0.738 1.199 17.694) 17.749 ======================= Grid point 509 (99/165) ======================= q-point: (-0.27 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.718 ( -16.704 4.516 9.212) 19.603 1.949 ( -15.425 -3.567 6.186) 16.998 2.763 ( -7.589 -5.819 -15.201) 17.959 3.103 ( -10.145 -5.185 -13.732) 17.843 3.443 ( -4.121 -0.818 8.144) 9.164 3.600 ( -20.221 -5.324 12.526) 24.375 4.181 ( -3.017 -1.610 -2.646) 4.324 4.430 ( -11.670 -3.853 0.761) 12.313 5.231 ( 3.589 -2.157 -3.323) 5.346 9.533 ( 15.163 3.769 0.837) 15.647 10.747 ( 4.588 5.556 -1.712) 7.406 11.413 ( 15.455 -14.168 -11.989) 24.152 12.142 ( -7.224 6.146 -4.618) 10.549 14.177 ( -4.562 -2.106 -0.772) 5.083 14.416 ( 4.383 8.206 24.272) 25.994 ======================= Grid point 510 (100/165) ======================= q-point: (-0.20 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.477 ( -16.013 4.624 13.513) 21.457 1.638 ( -16.026 -2.124 15.174) 22.172 2.583 ( -7.130 -5.171 -15.066) 17.451 2.854 ( -12.722 -8.054 -4.494) 15.714 3.109 ( -20.624 -2.679 5.378) 21.481 3.462 ( -3.129 3.667 6.587) 8.163 4.005 ( -12.374 -5.932 1.631) 13.819 4.284 ( -1.994 -0.164 -8.473) 8.706 5.335 ( 9.591 -0.242 -2.256) 9.856 9.785 ( 11.837 -1.119 2.359) 12.121 10.832 ( -3.144 6.318 -5.802) 9.136 11.540 ( 16.802 -15.697 -7.649) 24.232 12.084 ( -6.189 4.944 -7.061) 10.612 14.055 ( -7.231 -1.726 1.563) 7.596 14.698 ( 17.866 11.959 29.854) 36.789 ======================= Grid point 515 (101/165) ======================= q-point: ( 0.13 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.860 ( 16.804 12.440 9.791) 23.086 1.927 ( 9.919 13.943 8.996) 19.332 2.640 ( -1.965 9.069 -14.627) 17.322 3.025 ( 4.324 10.909 -12.355) 17.040 3.394 ( 4.850 13.246 7.479) 15.966 3.600 ( 7.298 5.975 6.600) 11.512 4.125 ( 0.176 7.730 1.332) 7.846 4.397 ( 5.905 8.854 0.212) 10.644 5.180 ( -5.289 -3.766 -4.198) 7.731 9.540 ( -9.522 -10.335 1.075) 14.094 10.886 ( 2.503 -9.944 1.177) 10.321 11.090 ( -19.403 -3.215 -10.406) 22.251 12.218 ( 3.844 4.933 -5.476) 8.312 14.126 ( -0.671 3.836 4.409) 5.883 14.632 ( 7.748 -9.878 16.771) 20.949 ======================= Grid point 516 (102/165) ======================= q-point: ( 0.20 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.242 ( 11.491 10.502 3.806) 16.025 2.266 ( 13.941 12.875 6.409) 20.030 2.721 ( -0.054 12.003 -9.462) 15.284 3.206 ( 5.344 8.047 -17.671) 20.139 3.549 ( 4.257 3.549 7.748) 9.526 3.810 ( 5.889 11.118 5.017) 13.545 4.178 ( -1.311 4.860 2.967) 5.843 4.624 ( 8.085 9.828 4.428) 13.475 5.098 ( -0.852 -0.701 -3.076) 3.268 9.253 ( -11.245 -10.452 0.721) 15.369 10.629 ( -13.720 -6.527 1.982) 15.322 10.944 ( -0.106 -6.053 -8.359) 10.321 12.327 ( 2.244 6.525 -3.582) 7.774 14.124 ( -2.116 1.908 5.824) 6.483 14.705 ( 8.471 -6.362 6.084) 12.217 ======================= Grid point 517 (103/165) ======================= q-point: ( 0.27 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.478 ( 4.630 6.686 -7.420) 11.009 2.602 ( 11.153 11.940 9.558) 18.929 2.905 ( 4.800 15.497 -4.075) 16.727 3.364 ( 3.677 7.318 -13.664) 15.931 3.623 ( 2.734 -1.054 6.910) 7.506 4.001 ( 3.918 8.575 1.062) 9.488 4.187 ( -2.058 4.567 2.403) 5.556 4.835 ( 5.952 6.741 4.116) 9.890 5.153 ( 6.836 0.650 1.594) 7.050 8.951 ( -11.500 -9.594 1.291) 15.032 10.403 ( -6.843 -2.241 1.761) 7.412 10.859 ( -1.623 -7.980 -5.616) 9.892 12.430 ( 1.189 7.852 -2.146) 8.227 14.108 ( -1.349 1.207 5.392) 5.688 14.764 ( 5.282 -6.683 -0.485) 8.532 ======================= Grid point 518 (104/165) ======================= q-point: ( 0.33 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.561 ( -1.844 6.792 -6.402) 9.514 2.898 ( 10.074 9.635 5.636) 15.036 3.124 ( 1.142 13.364 -7.041) 15.148 3.472 ( 1.184 5.650 3.398) 6.698 3.644 ( 2.010 -0.319 1.348) 2.441 4.073 ( -3.650 5.478 -1.874) 6.844 4.247 ( 4.047 3.336 -1.721) 5.520 4.968 ( 4.148 2.750 2.737) 5.680 5.307 ( 9.540 -0.722 5.568) 11.070 8.684 ( -8.696 -7.362 2.156) 11.596 10.345 ( 1.071 0.204 2.899) 3.097 10.734 ( -3.263 -7.843 -4.147) 9.453 12.519 ( -0.644 8.466 -1.257) 8.583 14.108 ( 0.271 1.063 5.022) 5.141 14.749 ( 1.341 -7.689 -4.910) 9.221 ======================= Grid point 519 (105/165) ======================= q-point: ( 0.40 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.567 ( -5.291 7.199 -3.208) 9.493 3.097 ( -5.148 10.276 -12.230) 16.783 3.185 ( 3.134 3.000 8.324) 9.386 3.522 ( -0.635 2.794 9.749) 10.161 3.732 ( 4.669 5.809 -0.379) 7.462 4.027 ( -6.204 3.440 -4.986) 8.671 4.342 ( 3.857 0.758 -3.584) 5.320 5.034 ( 1.855 -0.220 2.007) 2.742 5.432 ( 7.067 -4.254 6.608) 10.569 8.526 ( -2.506 -3.749 2.724) 5.268 10.430 ( 7.285 1.239 3.731) 8.278 10.603 ( -2.978 -6.618 -3.201) 7.932 12.567 ( -3.418 7.907 -0.768) 8.649 14.140 ( 1.840 1.648 4.857) 5.449 14.663 ( -1.777 -8.186 -7.261) 11.085 ======================= Grid point 520 (106/165) ======================= q-point: (-0.53 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.525 ( -7.973 7.353 -0.029) 10.846 2.950 ( -15.444 5.128 -9.295) 18.740 3.310 ( 3.972 1.006 7.286) 8.359 3.504 ( -3.441 2.170 4.648) 6.177 3.827 ( -2.993 1.175 -2.311) 3.959 3.983 ( -0.082 5.913 -2.851) 6.565 4.385 ( 1.064 -1.120 -2.950) 3.330 5.026 ( -1.675 -1.556 0.975) 2.485 5.455 ( 2.419 -7.899 6.598) 10.573 8.532 ( 5.185 0.262 2.658) 5.832 10.500 ( -1.430 -3.348 0.242) 3.648 10.613 ( 11.506 -0.821 0.014) 11.535 12.555 ( -6.152 6.391 -0.594) 8.891 14.202 ( 2.433 2.969 4.294) 5.760 14.535 ( -3.258 -7.700 -6.544) 10.618 ======================= Grid point 521 (107/165) ======================= q-point: (-0.47 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.439 ( -10.558 7.622 3.140) 13.395 2.710 ( -16.505 3.249 -7.178) 18.289 3.275 ( -6.204 -3.501 -0.435) 7.137 3.499 ( -0.537 3.531 7.745) 8.529 3.683 ( -9.495 -3.219 -9.047) 13.504 4.092 ( 3.267 4.889 1.599) 6.094 4.348 ( -3.428 -2.702 -0.341) 4.378 4.951 ( -5.310 -0.987 -0.265) 5.407 5.366 ( -1.761 -9.945 5.828) 11.661 8.701 ( 11.751 3.133 1.951) 12.317 10.474 ( 1.716 -1.496 0.257) 2.291 10.809 ( 12.504 -3.267 -2.589) 13.180 12.489 ( -7.729 4.903 -0.923) 9.199 14.274 ( 1.460 3.584 1.022) 4.003 14.412 ( -2.841 -5.107 -0.040) 5.845 ======================= Grid point 522 (108/165) ======================= q-point: (-0.40 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.306 ( -14.269 8.412 7.150) 18.041 2.453 ( -15.630 1.495 -6.115) 16.850 3.079 ( -10.064 -5.303 -5.629) 12.692 3.466 ( -10.622 -4.398 -12.524) 17.001 3.520 ( -1.183 2.910 8.372) 8.942 4.124 ( -4.728 -3.610 3.730) 7.022 4.238 ( -4.042 0.684 1.859) 4.502 4.821 ( -9.085 -0.504 0.525) 9.114 5.227 ( -2.268 -8.600 2.409) 9.215 8.979 ( 15.531 3.690 0.957) 15.992 10.534 ( 5.614 0.751 0.938) 5.741 10.963 ( 11.196 -7.763 -6.771) 15.214 12.397 ( -7.733 4.146 -2.121) 9.027 14.268 ( -1.457 -4.304 -4.023) 6.069 14.394 ( -0.274 6.768 10.984) 12.905 ======================= Grid point 523 (109/165) ======================= q-point: (-0.33 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.105 ( -18.503 8.806 9.920) 22.767 2.199 ( -15.053 0.438 -1.089) 15.099 2.847 ( -9.428 -6.273 -10.932) 15.740 3.238 ( -10.546 -3.686 -14.715) 18.475 3.512 ( -2.877 2.106 7.414) 8.227 3.868 ( -15.846 -5.233 8.434) 18.698 4.214 ( -2.055 -0.160 0.134) 2.066 4.619 ( -12.673 -1.404 3.237) 13.155 5.151 ( 1.437 -4.548 -2.681) 5.472 9.286 ( 16.029 1.404 0.380) 16.095 10.682 ( 8.921 3.113 1.864) 9.630 11.043 ( 9.883 -12.015 -10.038) 18.514 12.309 ( -6.799 3.247 -4.107) 8.581 14.197 ( -1.608 -4.104 2.039) 4.856 14.482 ( 0.249 10.633 12.237) 16.213 ======================= Grid point 531 (110/165) ======================= q-point: ( 0.20 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.426 ( 8.927 7.978 1.820) 12.110 2.530 ( 13.142 13.293 3.418) 19.003 2.983 ( 2.841 13.366 -6.314) 15.053 3.390 ( 2.835 10.205 -15.110) 18.452 3.573 ( 2.661 -0.123 7.511) 7.969 4.040 ( 1.647 9.819 3.684) 10.615 4.248 ( 0.289 2.495 1.807) 3.094 4.823 ( 5.517 9.281 5.367) 12.057 5.106 ( -1.473 1.557 -1.694) 2.732 9.012 ( -8.381 -13.205 0.876) 15.664 10.509 ( -7.735 -5.169 2.304) 9.584 10.842 ( -5.406 -4.579 -5.795) 9.153 12.453 ( 4.559 6.085 -2.957) 8.158 14.170 ( -3.481 2.791 2.019) 4.897 14.577 ( 7.905 -6.407 4.215) 11.014 ======================= Grid point 532 (111/165) ======================= q-point: ( 0.27 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.618 ( 4.141 7.193 -3.427) 8.979 2.836 ( 8.358 11.009 8.803) 16.388 3.215 ( 6.160 14.885 -5.274) 16.951 3.518 ( 0.409 6.804 -6.847) 9.661 3.606 ( 2.342 0.604 3.089) 3.923 4.134 ( 1.143 4.045 -0.594) 4.246 4.272 ( -0.992 4.003 0.691) 4.181 4.962 ( 1.314 5.684 4.776) 7.540 5.151 ( 6.168 -0.877 1.075) 6.323 8.743 ( -8.176 -10.701 1.878) 13.597 10.368 ( -4.025 -1.223 2.944) 5.134 10.714 ( -3.369 -6.633 -2.030) 7.711 12.587 ( 2.708 7.732 -2.135) 8.466 14.143 ( -2.435 2.426 1.421) 3.719 14.615 ( 4.612 -7.889 -1.211) 9.218 ======================= Grid point 533 (112/165) ======================= q-point: ( 0.33 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.712 ( -1.919 8.043 -1.432) 8.392 3.063 ( 8.050 5.847 9.576) 13.809 3.386 ( -6.286 12.244 -11.570) 17.980 3.546 ( 1.342 2.551 9.314) 9.750 3.712 ( 4.905 6.640 -2.646) 8.669 4.141 ( -3.151 0.587 -4.065) 5.177 4.312 ( 1.091 3.633 -2.159) 4.364 5.010 ( 0.793 1.480 3.017) 3.453 5.256 ( 7.612 -4.285 3.650) 9.467 8.537 ( -4.708 -6.999 2.708) 8.859 10.351 ( 2.314 0.370 4.181) 4.793 10.590 ( -3.109 -6.536 0.244) 7.242 12.690 ( -0.551 8.214 -1.712) 8.409 14.143 ( -0.183 2.491 1.322) 2.826 14.581 ( 1.223 -8.736 -4.865) 10.074 ======================= Grid point 534 (113/165) ======================= q-point: ( 0.40 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.721 ( -5.946 7.762 1.705) 9.925 3.190 ( 0.257 -2.231 8.017) 8.326 3.327 ( -7.805 11.921 -5.979) 15.452 3.580 ( -2.295 3.243 1.883) 4.397 3.868 ( 2.525 6.340 3.021) 7.463 4.064 ( -4.010 -0.116 -7.685) 8.669 4.360 ( 1.004 1.500 -3.103) 3.590 5.025 ( 0.320 -0.265 1.812) 1.859 5.306 ( 4.964 -7.871 4.438) 10.310 8.459 ( 1.705 -2.815 3.011) 4.461 10.440 ( 6.963 -0.795 3.090) 7.659 10.487 ( -1.477 -4.130 2.679) 5.139 12.722 ( -4.606 7.024 -1.488) 8.530 14.190 ( 2.171 3.287 0.988) 4.061 14.492 ( -1.096 -8.325 -5.873) 10.247 ======================= Grid point 536 (114/165) ======================= q-point: (-0.53 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.667 ( -8.267 6.356 3.167) 10.898 3.035 ( -13.699 1.740 0.635) 13.823 3.352 ( -4.111 4.609 -0.643) 6.210 3.551 ( -2.462 2.029 3.806) 4.966 3.811 ( -8.460 -2.819 -6.043) 10.772 4.096 ( 2.439 4.565 -1.090) 5.289 4.365 ( -1.175 -0.717 -1.625) 2.129 5.015 ( -1.985 0.919 0.781) 2.322 5.269 ( 1.164 -9.830 4.509) 10.877 8.539 ( 8.640 0.375 2.686) 9.056 10.424 ( 0.783 -3.885 1.541) 4.252 10.595 ( 9.419 -0.887 2.668) 9.830 12.674 ( -7.520 4.886 -1.470) 9.088 14.266 ( 2.118 1.503 -2.439) 3.563 14.402 ( -0.792 -3.508 -1.112) 3.765 ======================= Grid point 537 (115/165) ======================= q-point: (-0.47 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.566 ( -9.651 4.665 2.714) 11.057 2.793 ( -16.891 3.697 0.926) 17.315 3.227 ( -11.285 -0.801 -3.851) 11.951 3.557 ( -0.230 1.863 6.176) 6.455 3.607 ( -10.028 -3.827 -10.411) 14.953 4.148 ( -0.723 0.368 1.165) 1.420 4.308 ( -3.645 -1.182 0.826) 3.920 4.964 ( -6.134 1.912 2.174) 6.782 5.171 ( -1.087 -7.923 2.343) 8.334 8.747 ( 13.677 1.264 1.821) 13.855 10.433 ( 4.176 -2.859 1.914) 5.411 10.738 ( 8.783 -2.904 -1.437) 9.362 12.572 ( -8.278 2.855 -1.968) 8.975 14.237 ( -0.988 -5.507 -3.362) 6.527 14.453 ( 2.253 7.423 3.863) 8.666 ======================= Grid point 548 (116/165) ======================= q-point: ( 0.27 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.758 ( 5.763 6.453 1.215) 8.736 3.026 ( 3.490 7.409 7.886) 11.369 3.471 ( 10.545 8.680 -2.148) 13.826 3.563 ( -1.086 1.690 2.836) 3.476 3.729 ( 0.850 9.060 -7.727) 11.938 4.152 ( 0.027 -2.186 -1.697) 2.768 4.349 ( 0.385 3.450 -1.306) 3.710 5.049 ( -0.030 2.227 3.979) 4.560 5.127 ( 0.176 -0.580 1.074) 1.233 8.543 ( -5.027 -8.644 2.634) 10.340 10.358 ( -2.429 0.331 3.659) 4.404 10.584 ( -3.829 -6.405 2.292) 7.806 12.732 ( 4.301 6.401 -1.963) 7.957 14.204 ( -3.204 3.507 -2.735) 5.481 14.459 ( 2.884 -7.260 -1.284) 7.916 ======================= Grid point 549 (117/165) ======================= q-point: ( 0.33 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.874 ( -1.395 7.913 2.883) 8.537 3.106 ( 3.416 -1.491 8.704) 9.468 3.535 ( -2.814 2.568 6.014) 7.119 3.690 ( -1.922 11.647 -8.742) 14.689 3.851 ( 6.089 6.089 0.178) 8.613 4.087 ( -2.628 -5.772 -5.121) 8.151 4.392 ( -0.243 3.805 -3.772) 5.363 5.034 ( -1.556 1.092 2.833) 3.411 5.150 ( 4.269 -5.579 2.257) 7.379 8.419 ( -1.326 -4.382 3.039) 5.495 10.363 ( 2.015 0.992 5.075) 5.549 10.473 ( -2.199 -5.036 4.203) 6.918 12.832 ( -0.169 5.469 -2.069) 5.850 14.208 ( -0.404 3.914 -2.054) 4.439 14.412 ( 0.715 -7.613 -4.250) 8.748 ======================= Grid point 550 (118/165) ======================= q-point: (-0.60 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.862 ( -7.224 5.559 3.988) 9.950 3.118 ( 0.406 -3.984 7.432) 8.442 3.518 ( -3.424 5.240 5.909) 8.608 3.670 ( -9.114 6.212 -7.022) 13.076 3.908 ( -6.161 -3.986 -1.688) 7.530 4.060 ( 6.017 1.391 -4.707) 7.765 4.398 ( -2.241 1.513 -3.475) 4.403 5.041 ( 0.392 2.087 1.832) 2.804 5.146 ( 2.567 -6.897 2.941) 7.926 8.419 ( 4.474 -1.056 3.042) 5.512 10.383 ( -0.448 -2.856 3.936) 4.883 10.465 ( 5.493 0.165 5.327) 7.654 12.829 ( -5.005 3.079 -2.016) 6.213 14.251 ( 0.289 0.874 -3.320) 3.445 14.363 ( 1.839 -2.461 -3.023) 4.310 ======================= Grid point 564 (119/165) ======================= q-point: ( 0.33 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.021 ( -2.903 -5.805 6.044) 8.868 3.021 ( 2.903 5.805 6.044) 8.868 3.559 ( -0.000 -0.000 7.647) 7.647 3.911 ( -3.974 -7.949 -9.157) 12.760 3.911 ( 3.974 7.949 -9.157) 12.760 3.936 ( 0.000 -0.000 4.830) 4.830 4.436 ( -0.000 -0.000 -5.035) 5.035 5.064 ( -1.077 -2.154 2.299) 3.329 5.064 ( 1.077 2.154 2.299) 3.329 8.373 ( -0.000 -0.000 3.105) 3.105 10.396 ( -1.071 -2.142 5.601) 6.092 10.396 ( 1.071 2.142 5.601) 6.092 12.890 ( -0.000 -0.000 -2.272) 2.272 14.292 ( -1.836 -3.673 -3.631) 5.481 14.292 ( 1.836 3.673 -3.631) 5.481 ======================= Grid point 723 (120/165) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.599 ( -0.000 -0.000 20.069) 20.069 1.599 ( 0.000 0.000 20.069) 20.069 2.153 ( 0.000 -0.000 -17.203) 17.203 2.153 ( 0.000 0.000 -17.203) 17.203 2.708 ( 0.000 0.000 33.583) 33.583 3.497 ( 0.000 0.000 1.503) 1.503 3.497 ( 0.000 -0.000 1.503) 1.503 3.772 ( -0.000 0.000 -29.304) 29.304 6.240 ( 0.000 0.000 2.638) 2.638 10.162 ( -0.000 -0.000 3.441) 3.441 10.162 ( 0.000 0.000 3.441) 3.441 11.840 ( 0.000 0.000 -3.004) 3.004 11.840 ( 0.000 -0.000 -3.004) 3.004 13.722 ( 0.000 0.000 0.305) 0.305 16.508 ( 0.000 0.000 0.988) 0.988 ======================= Grid point 724 (121/165) ======================= q-point: ( 0.07 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( 3.159 1.824 21.845) 22.148 1.712 ( 6.509 3.758 16.335) 17.981 2.117 ( 0.111 0.064 -13.322) 13.323 2.252 ( 5.178 2.990 -18.911) 19.834 2.829 ( 9.714 5.608 28.500) 30.628 3.519 ( 1.421 0.820 0.412) 1.692 3.587 ( 7.893 4.557 3.039) 9.607 3.802 ( 2.739 1.582 -26.428) 26.617 5.969 ( -19.552 -11.289 3.136) 22.794 10.081 ( -5.769 -3.330 5.116) 8.399 10.415 ( 16.569 9.566 -1.331) 19.179 11.749 ( -7.188 -4.150 -0.171) 8.302 11.881 ( 2.436 1.406 -4.474) 5.284 13.801 ( 6.285 3.629 0.342) 7.265 16.164 ( -26.046 -15.038 4.622) 30.429 ======================= Grid point 725 (122/165) ======================= q-point: ( 0.13 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.743 ( 9.023 5.209 20.004) 22.555 1.881 ( 7.511 4.336 6.635) 10.920 2.164 ( 4.274 2.468 -3.429) 6.009 2.383 ( 6.079 3.510 -21.655) 22.764 3.114 ( 13.934 8.045 21.066) 26.507 3.563 ( 2.399 1.385 -0.846) 2.897 3.819 ( 10.171 5.872 2.020) 11.917 3.927 ( 9.378 5.414 -15.977) 19.300 5.511 ( -17.708 -10.224 2.322) 20.579 9.901 ( -9.643 -5.567 5.301) 12.332 10.740 ( 8.910 5.144 -6.816) 12.342 11.510 ( -12.626 -7.289 5.845) 15.707 11.950 ( 3.502 2.022 -4.594) 6.120 13.973 ( 7.546 4.356 0.333) 8.719 15.526 ( -24.937 -14.397 6.140) 29.442 ======================= Grid point 726 (123/165) ======================= q-point: ( 0.20 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.987 ( 11.259 6.500 13.166) 18.503 2.030 ( 5.021 2.899 -7.518) 9.494 2.329 ( 9.896 5.713 11.109) 15.937 2.542 ( 8.024 4.633 -22.040) 23.908 3.442 ( 13.872 8.009 16.348) 22.887 3.628 ( 3.068 1.772 -2.277) 4.212 4.016 ( 7.374 4.257 -1.912) 8.726 4.229 ( 14.519 8.383 -2.915) 17.017 5.202 ( -8.298 -4.791 1.715) 9.734 9.642 ( -12.547 -7.244 4.418) 15.146 10.769 ( -6.244 -3.605 -7.150) 10.154 11.248 ( -8.362 -4.828 9.015) 13.210 12.042 ( 4.333 2.502 -3.713) 6.230 14.112 ( 4.095 2.364 0.687) 4.778 15.099 ( -11.903 -6.872 1.655) 13.844 ======================= Grid point 727 (124/165) ======================= q-point: ( 0.27 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.123 ( 3.272 1.889 -11.104) 11.729 2.232 ( 9.503 5.487 1.837) 11.126 2.597 ( 12.658 7.308 15.071) 20.994 2.772 ( 11.913 6.878 -14.865) 20.253 3.700 ( 3.014 1.740 -3.786) 5.142 3.742 ( 11.793 6.808 12.873) 18.739 4.133 ( 1.816 1.048 2.476) 3.244 4.541 ( 12.067 6.967 -2.771) 14.206 5.153 ( 4.104 2.369 3.950) 6.169 9.331 ( -13.957 -8.058 3.249) 16.440 10.561 ( -8.962 -5.174 0.366) 10.355 11.096 ( -6.184 -3.570 3.261) 7.850 12.148 ( 4.752 2.743 -2.472) 6.018 14.170 ( 1.371 0.791 1.640) 2.279 14.925 ( -4.600 -2.656 -3.765) 6.511 ======================= Grid point 728 (125/165) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.185 ( 2.142 1.237 -9.785) 10.093 2.426 ( 7.353 4.245 -6.936) 10.963 2.894 ( 12.642 7.299 14.068) 20.273 3.073 ( 13.423 7.750 -6.763) 16.911 3.760 ( 1.985 1.146 -5.252) 5.730 3.960 ( 5.059 2.921 12.270) 13.590 4.119 ( -0.464 -0.268 1.627) 1.713 4.792 ( 9.704 5.603 -2.503) 11.481 5.340 ( 10.305 5.950 6.148) 13.393 9.012 ( -13.134 -7.583 2.356) 15.347 10.418 ( -3.049 -1.760 3.785) 5.169 10.937 ( -7.412 -4.279 0.283) 8.563 12.256 ( 4.423 2.554 -1.347) 5.282 14.195 ( 1.124 0.649 2.635) 2.937 14.835 ( -3.876 -2.238 -7.343) 8.599 ======================= Grid point 729 (126/165) ======================= q-point: ( 0.40 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.221 ( 0.887 0.512 -7.454) 7.524 2.568 ( 4.687 2.706 -9.621) 11.039 3.168 ( 10.715 6.186 12.117) 17.318 3.373 ( 12.201 7.044 -2.424) 14.296 3.784 ( -0.051 -0.030 -6.481) 6.481 3.908 ( -6.128 -3.538 10.702) 12.830 4.209 ( 5.356 3.092 0.117) 6.186 4.984 ( 6.609 3.816 -0.999) 7.697 5.568 ( 8.589 4.959 5.892) 11.536 8.745 ( -9.507 -5.489 1.807) 11.125 10.415 ( 2.521 1.456 3.189) 4.318 10.764 ( -7.258 -4.190 -0.026) 8.381 12.345 ( 3.136 1.811 -0.508) 3.657 14.228 ( 1.739 1.004 3.565) 4.092 14.732 ( -4.982 -2.877 -8.531) 10.290 ======================= Grid point 730 (127/165) ======================= q-point: ( 0.47 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.225 ( -0.580 -0.335 -4.742) 4.789 2.630 ( 0.405 0.234 -7.623) 7.638 3.380 ( 7.339 4.237 9.615) 12.817 3.634 ( 10.300 5.947 -0.596) 11.909 3.748 ( -7.349 -4.243 7.816) 11.537 3.752 ( -2.757 -1.592 -6.914) 7.612 4.305 ( 2.666 1.539 -1.925) 3.631 5.086 ( 2.009 1.160 0.392) 2.353 5.714 ( 3.660 2.113 4.456) 6.141 8.592 ( -3.317 -1.915 1.321) 4.051 10.512 ( 4.830 2.789 -1.723) 5.837 10.618 ( -4.537 -2.619 1.960) 5.593 12.395 ( 1.016 0.587 0.089) 1.177 14.273 ( 1.891 1.092 4.231) 4.761 14.614 ( -4.775 -2.757 -6.836) 8.783 ======================= Grid point 731 (128/165) ======================= q-point: (-0.47 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.193 ( -2.159 -1.247 -1.644) 2.986 2.587 ( -3.878 -2.239 -3.313) 5.570 3.492 ( 1.487 0.858 2.606) 3.121 3.556 ( -9.106 -5.257 5.849) 12.032 3.667 ( -3.666 -2.117 -2.616) 4.976 3.860 ( 8.817 5.090 -2.088) 10.393 4.331 ( -0.442 -0.255 -4.219) 4.250 5.073 ( -3.117 -1.799 1.521) 3.907 5.730 ( -2.257 -1.303 2.893) 3.894 8.599 ( 3.941 2.276 0.650) 4.597 10.500 ( -2.746 -1.586 -1.423) 3.476 10.684 ( 6.993 4.037 -3.262) 8.709 12.390 ( -1.467 -0.847 0.562) 1.785 14.298 ( -0.209 -0.121 2.230) 2.243 14.538 ( -1.184 -0.684 -0.196) 1.382 ======================= Grid point 732 (129/165) ======================= q-point: (-0.40 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.125 ( -3.686 -2.128 1.912) 4.666 2.466 ( -6.211 -3.586 0.468) 7.187 3.315 ( -11.762 -6.791 2.657) 13.839 3.403 ( -8.074 -4.662 -10.725) 14.211 3.636 ( 0.108 0.062 7.865) 7.866 4.041 ( 6.643 3.835 -2.066) 7.944 4.283 ( -3.655 -2.110 -6.297) 7.581 4.947 ( -7.565 -4.368 2.154) 8.997 5.615 ( -7.415 -4.281 1.498) 8.692 8.766 ( 10.167 5.870 -0.230) 11.742 10.466 ( -0.019 -0.011 -2.125) 2.125 10.857 ( 7.738 4.468 -7.895) 11.924 12.329 ( -3.692 -2.132 1.030) 4.386 14.265 ( -2.047 -1.182 -0.786) 2.491 14.559 ( 2.440 1.409 8.292) 8.757 ======================= Grid point 733 (130/165) ======================= q-point: (-0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.024 ( -4.993 -2.883 5.944) 8.281 2.316 ( -6.398 -3.694 3.169) 8.038 3.012 ( -14.267 -8.237 -0.479) 16.481 3.177 ( -10.829 -6.252 -13.753) 18.588 3.629 ( -0.899 -0.519 7.728) 7.797 4.143 ( -2.297 -1.326 -2.851) 3.894 4.168 ( -2.495 -1.440 -4.556) 5.390 4.739 ( -9.839 -5.681 1.512) 11.462 5.409 ( -9.576 -5.528 -0.262) 11.060 9.051 ( 13.917 8.035 -1.220) 16.116 10.502 ( 3.137 1.811 -3.829) 5.271 11.042 ( 8.247 4.762 -9.809) 13.671 12.225 ( -5.135 -2.964 1.552) 6.129 14.220 ( -1.744 -1.007 -0.876) 2.196 14.630 ( 3.593 2.074 12.962) 13.610 ======================= Grid point 734 (131/165) ======================= q-point: (-0.27 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.897 ( -5.839 -3.371 10.368) 12.367 2.178 ( -5.530 -3.192 7.065) 9.523 2.669 ( -14.879 -8.590 -4.940) 17.877 2.917 ( -11.373 -6.566 -15.789) 20.537 3.596 ( -1.765 -1.019 6.453) 6.767 3.929 ( -12.350 -7.130 -2.052) 14.407 4.136 ( -4.576 -2.642 -0.343) 5.294 4.513 ( -9.826 -5.673 -0.701) 11.368 5.227 ( -4.619 -2.667 -2.703) 5.979 9.389 ( 14.783 8.535 -2.085) 17.196 10.604 ( 5.249 3.030 -3.466) 6.982 11.240 ( 8.951 5.168 -10.974) 15.075 12.099 ( -5.509 -3.180 2.035) 6.678 14.179 ( -2.040 -1.178 -0.190) 2.363 14.736 ( 6.176 3.566 15.168) 16.761 ======================= Grid point 735 (132/165) ======================= q-point: (-0.20 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.761 ( -5.775 -3.334 14.846) 16.275 2.053 ( -5.655 -3.265 16.686) 17.918 2.351 ( -11.743 -6.780 -13.832) 19.370 2.661 ( -10.562 -6.098 -17.486) 21.319 3.553 ( -1.817 -1.049 5.071) 5.488 3.584 ( -16.953 -9.788 8.271) 21.251 3.982 ( -7.575 -4.373 -6.753) 11.050 4.252 ( -12.838 -7.412 -2.501) 15.034 5.250 ( 6.826 3.941 -2.603) 8.301 9.715 ( 12.996 7.503 -2.348) 15.189 10.704 ( 2.121 1.224 -0.464) 2.493 11.458 ( 9.739 5.623 -11.968) 16.423 11.978 ( -4.768 -2.753 2.123) 5.900 14.109 ( -4.457 -2.573 0.542) 5.175 14.965 ( 14.861 8.580 15.281) 22.978 ======================= Grid point 736 (133/165) ======================= q-point: (-0.13 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.641 ( -4.250 -2.454 18.631) 19.266 1.895 ( -7.884 -4.552 23.927) 25.600 2.160 ( -4.639 -2.679 -19.382) 20.109 2.436 ( -8.739 -5.045 -18.543) 21.111 3.179 ( -17.091 -9.867 18.636) 27.143 3.517 ( -1.255 -0.724 3.742) 4.012 3.807 ( -7.988 -4.612 -7.832) 12.101 3.958 ( -10.886 -6.285 -11.020) 16.716 5.528 ( 16.682 9.631 0.710) 19.275 9.975 ( 9.130 5.271 -1.420) 10.638 10.648 ( -7.739 -4.468 1.714) 9.100 11.671 ( 8.018 4.629 -9.688) 13.400 11.886 ( -3.089 -1.783 1.281) 3.789 13.968 ( -7.410 -4.278 0.750) 8.589 15.465 ( 27.972 16.149 12.404) 34.599 ======================= Grid point 737 (134/165) ======================= q-point: (-0.07 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.577 ( -1.077 -0.622 20.651) 20.689 1.718 ( -6.824 -3.940 20.006) 21.502 2.113 ( 0.096 0.055 -15.611) 15.611 2.262 ( -6.184 -3.571 -18.599) 19.923 2.841 ( -11.022 -6.364 28.318) 31.046 3.497 ( -0.432 -0.250 2.562) 2.610 3.603 ( -8.051 -4.648 0.190) 9.299 3.805 ( -3.154 -1.821 -25.940) 26.194 5.971 ( 19.262 11.121 2.933) 22.434 10.129 ( 4.068 2.349 0.816) 4.768 10.365 ( -14.506 -8.375 3.144) 17.042 11.808 ( 3.681 2.125 -5.571) 7.007 11.839 ( -0.944 -0.545 -0.683) 1.286 13.799 ( -6.140 -3.545 0.459) 7.105 16.154 ( 27.261 15.739 5.645) 31.981 ======================= Grid point 739 (135/165) ======================= q-point: ( 0.07 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.655 ( 6.036 4.214 19.485) 20.829 1.846 ( 4.625 8.799 17.954) 20.522 2.134 ( 1.531 2.272 -13.445) 13.721 2.364 ( 2.583 7.670 -19.610) 21.215 3.053 ( 6.822 15.792 22.140) 28.037 3.529 ( 2.466 0.871 1.480) 3.005 3.756 ( 5.650 9.859 -0.779) 11.390 3.886 ( 3.551 7.968 -18.221) 20.202 5.631 ( -11.459 -18.860 2.125) 22.171 9.992 ( -7.282 -6.639 2.449) 10.154 10.637 ( 10.020 10.161 -1.787) 14.382 11.626 ( -10.844 -8.642 -1.008) 13.903 11.921 ( 4.082 3.059 -3.336) 6.095 13.924 ( 4.708 7.776 0.512) 9.104 15.667 ( -15.061 -29.845 8.674) 34.537 ======================= Grid point 740 (136/165) ======================= q-point: ( 0.13 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.854 ( 9.926 6.017 13.305) 17.656 2.033 ( 4.910 10.484 7.939) 14.037 2.229 ( 6.472 4.347 -2.025) 8.055 2.495 ( 3.968 7.431 -21.149) 22.765 3.353 ( 9.076 14.689 17.004) 24.234 3.593 ( 3.195 1.991 -0.569) 3.807 3.945 ( 6.563 6.231 -5.224) 10.449 4.119 ( 10.102 13.115 -3.881) 17.004 5.288 ( -9.667 -10.560 0.839) 14.342 9.762 ( -10.154 -8.572 3.077) 13.640 10.814 ( 1.630 2.212 -6.484) 7.042 11.303 ( -11.140 -13.201 5.466) 18.117 12.027 ( 3.154 5.360 -3.366) 7.071 14.077 ( 4.250 5.343 0.553) 6.850 15.185 ( -11.019 -17.301 6.068) 21.391 ======================= Grid point 741 (137/165) ======================= q-point: ( 0.20 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.070 ( 7.308 4.836 -1.038) 8.824 2.214 ( 3.266 12.402 0.648) 12.841 2.458 ( 12.261 7.337 11.705) 18.471 2.669 ( 7.805 7.961 -18.604) 21.689 3.620 ( 7.040 5.784 8.813) 12.676 3.695 ( 4.979 8.109 2.612) 9.867 4.105 ( 4.723 4.397 -1.267) 6.576 4.437 ( 10.572 11.881 -0.908) 15.929 5.117 ( -0.966 -3.356 1.544) 3.819 9.475 ( -12.258 -9.330 2.651) 15.632 10.705 ( -11.767 -2.556 -3.053) 12.422 11.076 ( -0.964 -11.413 4.781) 12.411 12.136 ( 2.659 6.340 -2.679) 7.379 14.162 ( 1.287 2.306 1.253) 2.923 14.941 ( -3.533 -8.307 0.165) 9.028 ======================= Grid point 742 (138/165) ======================= q-point: ( 0.27 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.203 ( 2.195 6.363 -7.533) 10.102 2.395 ( 3.828 10.669 -4.363) 12.146 2.760 ( 12.295 8.904 13.535) 20.338 2.934 ( 12.275 9.057 -10.771) 18.674 3.718 ( 3.240 0.388 -1.498) 3.591 3.908 ( 6.598 8.650 9.056) 14.155 4.161 ( -1.955 1.936 2.002) 3.402 4.700 ( 8.223 8.457 -2.143) 11.988 5.198 ( 9.842 1.797 4.575) 11.001 9.161 ( -13.013 -8.826 2.081) 15.861 10.492 ( -7.990 -2.031 2.798) 8.706 10.956 ( -2.225 -9.093 0.567) 9.379 12.246 ( 2.459 6.585 -1.808) 7.258 14.186 ( 0.430 0.615 2.254) 2.376 14.841 ( -1.346 -5.469 -4.875) 7.449 ======================= Grid point 743 (139/165) ======================= q-point: ( 0.33 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.285 ( -1.334 8.560 -5.945) 10.507 2.552 ( 2.954 8.423 -9.869) 13.307 3.049 ( 10.933 7.942 12.038) 18.097 3.246 ( 12.246 9.395 -4.328) 16.030 3.755 ( 1.467 -1.498 -2.399) 3.186 4.014 ( -4.194 2.838 8.477) 9.874 4.160 ( 2.747 3.426 0.335) 4.405 4.904 ( 7.247 5.182 -1.489) 9.033 5.421 ( 11.888 1.868 5.626) 13.284 8.865 ( -11.286 -7.152 1.746) 13.474 10.407 ( -0.936 0.366 4.093) 4.215 10.812 ( -4.568 -7.262 -0.386) 8.588 12.348 ( 1.605 6.374 -0.984) 6.646 14.203 ( 1.405 -0.047 3.069) 3.375 14.756 ( -2.507 -5.391 -7.590) 9.641 ======================= Grid point 744 (140/165) ======================= q-point: ( 0.40 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.328 ( -4.391 9.911 -3.461) 11.379 2.653 ( -0.015 5.785 -10.427) 11.925 3.289 ( 8.618 5.609 10.305) 14.558 3.533 ( 10.098 8.897 -1.429) 13.533 3.731 ( -1.206 -3.940 -0.152) 4.123 3.906 ( -8.745 2.000 2.799) 9.397 4.261 ( 3.975 1.779 -0.730) 4.416 5.044 ( 4.399 1.991 -0.179) 4.832 5.610 ( 8.671 -0.928 4.758) 9.935 8.648 ( -6.483 -4.192 1.532) 7.871 10.451 ( 4.093 1.730 1.683) 4.752 10.665 ( -4.765 -5.000 0.571) 6.930 12.422 ( -0.276 5.620 -0.311) 5.636 14.236 ( 2.520 -0.254 3.759) 4.533 14.647 ( -3.541 -5.407 -7.680) 10.038 ======================= Grid point 745 (141/165) ======================= q-point: ( 0.47 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.330 ( -7.149 10.443 -1.148) 12.708 2.657 ( -4.331 2.432 -6.777) 8.402 3.450 ( 4.695 2.171 6.971) 8.680 3.636 ( -4.729 -3.951 4.322) 7.527 3.747 ( -2.453 2.292 -1.088) 3.529 3.796 ( 1.922 6.113 -3.416) 7.262 4.318 ( 1.596 -0.203 -2.996) 3.401 5.087 ( -0.114 -0.998 0.987) 1.409 5.690 ( 3.436 -4.469 3.330) 6.548 8.571 ( 0.483 -0.271 1.147) 1.273 10.520 ( -0.764 -2.087 -3.054) 3.777 10.602 ( 4.259 1.189 1.616) 4.708 12.446 ( -2.786 4.310 0.225) 5.137 14.276 ( 2.086 -0.729 3.297) 3.969 14.544 ( -2.054 -3.996 -4.066) 6.059 ======================= Grid point 747 (142/165) ======================= q-point: (-0.47 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.288 ( -9.613 10.213 1.009) 14.062 2.561 ( -7.279 -0.422 -1.816) 7.514 3.415 ( -7.025 -6.204 1.274) 9.458 3.523 ( -8.113 -0.383 -2.374) 8.462 3.646 ( -1.830 -0.186 3.560) 4.007 3.982 ( 6.217 6.772 -1.614) 9.334 4.311 ( -1.442 -1.523 -5.154) 5.565 5.021 ( -4.998 -3.141 1.808) 6.173 5.638 ( -2.174 -7.624 2.038) 8.185 8.659 ( 7.522 3.508 0.485) 8.313 10.472 ( -1.023 -0.944 -1.377) 1.958 10.740 ( 8.183 1.211 -5.108) 9.722 12.412 ( -5.194 2.798 0.659) 5.937 14.275 ( -0.643 -1.863 -0.271) 1.989 14.520 ( 2.225 -0.995 4.304) 4.946 ======================= Grid point 748 (143/165) ======================= q-point: (-0.40 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.200 ( -11.495 8.699 3.188) 14.764 2.417 ( -7.873 -1.185 2.307) 8.289 3.169 ( -12.591 -7.403 0.871) 14.632 3.314 ( -11.441 -4.756 -11.750) 17.075 3.645 ( -0.595 0.790 7.463) 7.528 4.127 ( 3.664 4.279 -0.900) 5.705 4.234 ( -5.143 -2.513 -6.430) 8.608 4.862 ( -8.974 -3.494 1.891) 9.814 5.474 ( -6.333 -9.478 0.714) 11.421 8.887 ( 12.735 5.888 -0.384) 14.036 10.480 ( 1.693 1.545 -2.715) 3.553 10.895 ( 9.444 -0.974 -7.973) 12.398 12.327 ( -6.902 1.742 0.963) 7.183 14.238 ( -1.310 -1.253 -1.415) 2.299 14.577 ( 4.005 0.534 10.158) 10.933 ======================= Grid point 749 (144/165) ======================= q-point: (-0.33 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.066 ( -11.900 5.714 6.016) 14.507 2.278 ( -7.569 0.485 5.838) 9.571 2.846 ( -15.057 -8.106 -1.898) 17.206 3.052 ( -11.841 -6.447 -14.622) 19.889 3.627 ( -1.999 0.379 6.519) 6.829 4.073 ( -10.087 -3.827 -4.316) 11.620 4.174 ( -1.428 0.003 0.143) 1.435 4.660 ( -10.870 -1.612 0.707) 11.012 5.264 ( -5.848 -8.460 -1.383) 10.377 9.198 ( 15.339 6.170 -1.292) 16.584 10.564 ( 4.301 4.574 -3.588) 7.231 11.048 ( 11.308 -4.461 -8.511) 14.839 12.216 ( -7.689 1.720 0.955) 7.937 14.208 ( -1.570 -0.133 -0.845) 1.788 14.664 ( 5.066 1.543 12.852) 13.900 ======================= Grid point 750 (145/165) ======================= q-point: (-0.27 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.912 ( -10.980 3.576 10.065) 15.318 2.160 ( -7.649 1.883 11.657) 14.069 2.506 ( -14.251 -7.601 -7.769) 17.923 2.785 ( -11.077 -6.426 -16.823) 21.142 3.587 ( -2.777 0.035 5.573) 6.226 3.799 ( -15.726 -5.575 3.329) 17.014 4.081 ( -6.958 -2.180 -3.561) 8.115 4.435 ( -13.762 -2.373 -0.300) 13.968 5.168 ( 2.803 -2.832 -2.978) 4.975 9.523 ( 15.429 4.360 -1.709) 16.124 10.698 ( 3.510 6.385 -2.079) 7.577 11.208 ( 14.683 -7.703 -8.186) 18.492 12.102 ( -7.680 2.494 0.284) 8.080 14.168 ( -3.406 -0.069 0.036) 3.407 14.810 ( 9.755 3.848 13.407) 17.020 ======================= Grid point 751 (146/165) ======================= q-point: (-0.20 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.766 ( -9.400 3.008 14.905) 17.876 2.029 ( -9.762 0.597 21.818) 23.910 2.239 ( -8.393 -4.004 -17.328) 19.666 2.549 ( -9.578 -4.630 -18.720) 21.532 3.414 ( -17.915 -6.182 14.185) 23.673 3.561 ( -3.707 1.214 2.591) 4.683 3.926 ( -8.472 -0.945 -8.317) 11.910 4.139 ( -15.582 -3.723 -3.575) 16.415 5.307 ( 13.428 1.258 -0.934) 13.519 9.803 ( 13.316 0.981 -0.666) 13.369 10.758 ( -3.749 3.865 -0.842) 5.450 11.415 ( 17.090 -6.814 -5.510) 19.206 12.001 ( -6.923 2.688 -1.245) 7.530 14.074 ( -6.977 -0.793 0.605) 7.048 15.125 ( 21.541 6.389 12.104) 25.522 ======================= Grid point 756 (147/165) ======================= q-point: ( 0.13 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.991 ( 8.882 7.688 5.971) 13.177 2.248 ( 10.082 8.562 17.525) 21.956 2.378 ( 3.154 12.252 -9.838) 16.026 2.678 ( 2.184 10.799 -18.224) 21.295 3.592 ( 3.048 4.554 6.627) 8.599 3.715 ( 4.890 13.567 5.428) 15.409 4.069 ( 4.680 6.003 -5.143) 9.186 4.409 ( 8.354 14.803 0.694) 17.012 5.124 ( -4.654 -5.228 -1.361) 7.131 9.553 ( -8.642 -12.209 0.272) 14.961 10.825 ( 1.993 -1.919 -3.878) 4.764 11.024 ( -14.224 -12.607 0.672) 19.019 12.144 ( 4.381 5.915 -1.928) 7.608 14.167 ( 1.648 3.317 0.664) 3.763 14.889 ( -2.506 -11.756 7.049) 13.935 ======================= Grid point 757 (148/165) ======================= q-point: ( 0.20 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.198 ( 6.053 7.860 -2.221) 10.166 2.495 ( 2.937 14.917 4.083) 15.742 2.626 ( 12.988 9.599 5.520) 17.067 2.858 ( 6.526 10.765 -14.847) 19.466 3.671 ( 2.943 1.330 2.414) 4.032 3.921 ( 3.696 11.477 6.510) 13.702 4.185 ( 2.394 3.440 -1.724) 4.532 4.687 ( 6.448 12.552 1.122) 14.156 5.071 ( 3.412 -1.223 0.538) 3.665 9.268 ( -10.349 -11.353 0.727) 15.379 10.656 ( -13.440 -3.139 0.913) 13.832 10.849 ( 2.732 -9.542 -0.935) 9.969 12.273 ( 3.154 7.021 -1.739) 7.891 14.195 ( -0.415 0.941 1.604) 1.905 14.781 ( 0.225 -7.483 0.586) 7.510 ======================= Grid point 758 (149/165) ======================= q-point: ( 0.27 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.367 ( 3.313 9.560 -3.027) 10.561 2.662 ( -1.044 15.735 -5.828) 16.812 2.948 ( 11.449 9.591 10.156) 18.061 3.126 ( 12.033 9.852 -8.875) 17.906 3.717 ( 1.661 -0.499 0.941) 1.973 4.066 ( 2.091 6.690 5.827) 9.115 4.209 ( -2.526 2.667 -0.036) 3.673 4.868 ( 3.495 8.103 -0.636) 8.847 5.214 ( 11.913 -0.314 3.575) 12.442 8.976 ( -10.665 -9.696 1.046) 14.452 10.464 ( -5.906 -1.164 3.846) 7.144 10.780 ( -0.847 -7.521 -1.482) 7.712 12.395 ( 2.098 7.931 -1.329) 8.310 14.189 ( -0.198 -0.323 2.465) 2.494 14.715 ( -0.164 -6.941 -4.244) 8.137 ======================= Grid point 759 (150/165) ======================= q-point: ( 0.33 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.500 ( -0.566 11.834 0.455) 11.857 2.776 ( -3.345 14.241 -11.742) 18.758 3.202 ( 8.341 6.808 9.310) 14.234 3.442 ( 11.988 9.966 -3.418) 15.960 3.714 ( -0.381 -2.245 1.210) 2.578 4.075 ( -6.765 2.880 2.817) 7.873 4.224 ( 1.885 2.687 -0.021) 3.282 4.992 ( 3.892 3.587 -0.308) 5.301 5.411 ( 11.415 -2.781 3.901) 12.380 8.722 ( -8.160 -7.105 1.351) 10.904 10.420 ( 0.641 0.635 3.608) 3.719 10.678 ( -2.940 -5.612 -0.383) 6.347 12.498 ( 0.209 8.222 -0.832) 8.267 14.193 ( 1.451 -0.879 2.928) 3.384 14.627 ( -1.638 -7.179 -6.440) 9.782 ======================= Grid point 760 (151/165) ======================= q-point: ( 0.40 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.579 ( -4.922 13.335 4.320) 14.856 2.815 ( -7.356 11.130 -12.978) 18.612 3.376 ( 6.234 2.432 8.021) 10.446 3.663 ( -2.225 -2.141 1.500) 3.433 3.726 ( 8.440 9.864 0.144) 12.983 3.945 ( -9.806 1.166 -1.450) 9.981 4.281 ( 2.246 0.494 -1.604) 2.804 5.064 ( 1.894 0.099 0.570) 1.980 5.534 ( 7.692 -6.404 3.040) 10.461 8.572 ( -2.512 -3.486 1.464) 4.539 10.472 ( 3.612 0.192 -0.140) 3.619 10.584 ( -1.921 -2.741 1.926) 3.862 12.558 ( -2.648 7.479 -0.305) 7.940 14.221 ( 2.739 -1.036 2.820) 4.066 14.525 ( -1.747 -6.463 -5.551) 8.697 ======================= Grid point 761 (152/165) ======================= q-point: (-0.53 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.597 ( -8.353 13.452 6.980) 17.305 2.739 ( -11.763 7.305 -9.762) 16.942 3.435 ( -0.587 -3.367 3.283) 4.739 3.613 ( -1.758 1.251 4.857) 5.315 3.746 ( -10.715 -1.655 -3.609) 11.427 3.958 ( 5.844 8.559 -0.824) 10.397 4.305 ( 0.532 -0.736 -3.754) 3.862 5.055 ( -1.886 -1.821 1.293) 2.923 5.544 ( 2.727 -9.606 2.071) 10.198 8.574 ( 4.572 0.417 1.223) 4.751 10.476 ( -0.837 -1.884 -1.177) 2.374 10.620 ( 5.888 0.286 -0.592) 5.924 12.553 ( -5.592 5.813 0.170) 8.068 14.249 ( 1.382 -1.783 0.211) 2.266 14.465 ( 1.463 -3.581 -0.023) 3.868 ======================= Grid point 762 (153/165) ======================= q-point: (-0.47 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.561 ( -8.732 7.624 8.152) 14.171 2.570 ( -15.815 9.395 -5.312) 19.147 3.294 ( -9.156 -5.666 1.405) 10.859 3.478 ( -12.480 -4.331 -8.361) 15.633 3.658 ( 0.274 1.175 5.569) 5.699 4.115 ( 3.549 5.876 0.159) 6.866 4.281 ( -2.310 -1.066 -5.075) 5.677 4.969 ( -5.898 -1.244 1.567) 6.228 5.440 ( -2.171 -11.598 1.224) 11.863 8.729 ( 10.679 3.194 0.672) 11.166 10.465 ( 1.128 0.097 -1.105) 1.582 10.731 ( 7.180 -1.928 -4.557) 8.720 12.485 ( -7.595 3.972 0.394) 8.580 14.235 ( -0.156 -1.958 -2.014) 2.814 14.504 ( 4.513 -0.421 5.938) 7.470 ======================= Grid point 763 (154/165) ======================= q-point: (-0.40 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.362 ( -13.443 2.441 -2.445) 13.880 2.485 ( -12.141 11.758 9.930) 19.602 3.025 ( -14.063 -6.900 0.719) 15.682 3.201 ( -12.635 -6.346 -13.246) 19.375 3.665 ( -1.150 1.117 5.393) 5.627 4.171 ( -3.053 -1.665 -0.505) 3.514 4.212 ( -3.227 1.612 -2.775) 4.552 4.840 ( -9.130 1.950 1.513) 9.458 5.256 ( -4.736 -11.465 -0.135) 12.405 8.988 ( 14.390 3.741 -0.087) 14.869 10.528 ( 4.629 2.961 -1.840) 5.795 10.822 ( 7.608 -5.615 -5.642) 11.011 12.379 ( -8.222 2.716 0.134) 8.660 14.219 ( -0.080 -0.772 -1.226) 1.451 14.592 ( 4.945 1.311 8.057) 9.544 ======================= Grid point 764 (155/165) ======================= q-point: (-0.33 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.162 ( -12.311 2.641 0.998) 12.630 2.381 ( -12.092 9.529 12.224) 19.658 2.690 ( -15.454 -7.464 -3.062) 17.434 2.923 ( -12.048 -5.801 -15.628) 20.568 3.642 ( -2.580 1.055 4.567) 5.350 3.994 ( -11.711 -4.144 2.338) 12.640 4.171 ( -4.501 0.328 -2.404) 5.114 4.673 ( -13.403 1.946 1.993) 13.690 5.103 ( -0.707 -6.294 -2.102) 6.673 9.282 ( 15.620 1.907 -0.601) 15.747 10.686 ( 7.056 7.196 -1.520) 10.192 10.885 ( 9.510 -10.530 -4.675) 14.939 12.261 ( -7.867 1.942 -0.708) 8.134 14.208 ( -1.024 -0.200 -0.025) 1.044 14.707 ( 6.220 2.987 8.078) 10.624 ======================= Grid point 772 (156/165) ======================= q-point: ( 0.20 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.378 ( 5.939 9.826 -2.065) 11.666 2.742 ( 16.320 9.016 12.404) 22.394 2.886 ( 2.300 16.106 -3.068) 16.556 3.093 ( 3.763 12.365 -13.352) 18.583 3.688 ( 1.612 0.340 3.163) 3.566 4.115 ( 0.575 7.288 3.408) 8.066 4.239 ( 1.641 1.934 -1.972) 3.213 4.911 ( 6.555 8.542 2.690) 11.098 5.079 ( -0.532 2.942 -0.799) 3.094 9.025 ( -7.616 -12.626 0.344) 14.749 10.554 ( -6.122 -5.925 1.708) 8.689 10.735 ( -2.368 -2.835 -3.681) 5.215 12.414 ( 4.574 6.980 -0.918) 8.396 14.201 ( -1.201 -0.158 0.863) 1.488 14.641 ( 0.209 -6.582 1.777) 6.821 ======================= Grid point 773 (157/165) ======================= q-point: ( 0.27 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.573 ( 4.419 10.699 -0.665) 11.595 3.005 ( -1.066 17.303 1.200) 17.377 3.135 ( 9.011 9.123 3.936) 13.414 3.318 ( 10.996 9.138 -9.464) 17.146 3.699 ( 0.157 -1.200 2.390) 2.679 4.165 ( -1.015 2.934 3.402) 4.606 4.259 ( -1.323 2.284 -1.571) 3.071 5.017 ( -1.454 6.473 0.609) 6.662 5.185 ( 10.363 -2.389 1.945) 10.811 8.775 ( -7.531 -10.100 0.998) 12.638 10.439 ( -2.676 -1.153 3.264) 4.375 10.667 ( -1.911 -4.006 -1.633) 4.729 12.556 ( 2.934 7.991 -0.923) 8.562 14.178 ( -0.672 -0.558 1.557) 1.785 14.569 ( -0.517 -7.397 -2.808) 7.928 ======================= Grid point 774 (158/165) ======================= q-point: ( 0.33 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.732 ( 0.724 11.112 2.631) 11.442 3.114 ( -7.213 18.559 -8.217) 21.540 3.298 ( 4.544 2.172 6.754) 8.425 3.637 ( 12.856 9.084 -3.693) 16.168 3.677 ( -0.778 -1.072 2.451) 2.786 4.109 ( -7.271 -0.017 0.817) 7.317 4.271 ( 0.150 2.238 -1.235) 2.561 5.047 ( 0.233 1.924 0.595) 2.028 5.317 ( 9.119 -6.216 2.081) 11.231 8.582 ( -4.350 -6.681 1.398) 8.094 10.430 ( 1.470 0.542 2.731) 3.149 10.591 ( -2.267 -3.271 0.583) 4.022 12.664 ( -0.087 7.963 -0.775) 8.001 14.176 ( 1.185 -0.479 1.681) 2.111 14.477 ( -1.108 -7.537 -4.604) 8.902 ======================= Grid point 775 (159/165) ======================= q-point: ( 0.40 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.803 ( -4.544 8.993 5.163) 11.322 3.111 ( -13.397 16.778 -8.528) 23.102 3.372 ( 3.993 -2.144 5.412) 7.059 3.650 ( -1.499 0.654 2.503) 2.990 3.919 ( 6.092 4.255 -3.641) 8.275 3.930 ( -8.648 1.430 0.832) 8.805 4.295 ( 0.341 1.118 -2.472) 2.734 5.058 ( -0.083 -0.318 0.982) 1.036 5.369 ( 5.778 -9.465 1.622) 11.207 8.508 ( 1.633 -2.763 1.494) 3.541 10.462 ( 0.643 -0.823 0.131) 1.052 10.552 ( 1.674 -0.868 2.253) 2.938 12.703 ( -3.982 6.495 -0.443) 7.631 14.204 ( 1.981 -0.541 0.347) 2.082 14.399 ( 0.641 -5.681 -2.710) 6.327 ======================= Grid point 777 (160/165) ======================= q-point: (-0.53 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.746 ( -9.162 3.691 2.884) 10.290 3.016 ( -15.807 16.205 -0.348) 22.640 3.361 ( -3.312 -2.925 1.469) 4.656 3.632 ( -5.744 -1.895 -0.279) 6.055 3.681 ( -7.097 -3.189 -2.406) 8.144 4.111 ( 4.373 5.947 1.295) 7.494 4.300 ( -0.654 0.259 -3.765) 3.830 5.039 ( -2.311 0.983 1.169) 2.770 5.327 ( 1.491 -11.229 1.196) 11.391 8.583 ( 8.052 0.341 1.298) 8.164 10.446 ( 0.083 -1.133 0.571) 1.272 10.614 ( 4.838 -0.715 -0.783) 4.953 12.658 ( -7.153 4.183 -0.162) 8.288 14.210 ( 0.361 -1.966 -2.092) 2.894 14.414 ( 4.813 -1.106 1.754) 5.241 ======================= Grid point 778 (161/165) ======================= q-point: (-0.47 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.579 ( -11.606 0.505 -0.702) 11.638 2.895 ( -16.259 14.928 7.447) 23.295 3.191 ( -11.755 -4.844 1.660) 12.822 3.356 ( -12.533 -6.832 -12.547) 19.005 3.682 ( 0.479 1.034 3.840) 4.005 4.187 ( 0.107 0.820 2.141) 2.295 4.275 ( -2.291 0.211 -3.333) 4.050 5.003 ( -5.353 4.928 1.573) 7.444 5.204 ( -2.428 -10.888 0.461) 11.165 8.777 ( 12.647 1.276 0.841) 12.739 10.465 ( 3.314 -0.489 0.734) 3.429 10.683 ( 4.511 -2.075 -2.958) 5.780 12.550 ( -8.524 2.052 -0.304) 8.772 14.199 ( 0.697 -1.559 -0.875) 1.918 14.515 ( 5.791 1.755 2.618) 6.593 ======================= Grid point 789 (162/165) ======================= q-point: ( 0.27 0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.784 ( 5.523 9.980 1.067) 11.456 3.228 ( 6.136 4.650 10.805) 13.267 3.370 ( 5.743 11.294 -3.593) 13.170 3.509 ( 4.589 11.542 -10.522) 16.279 3.676 ( 0.046 -0.600 2.477) 2.549 4.172 ( -1.419 -2.407 2.621) 3.831 4.299 ( -0.046 1.619 -2.966) 3.379 5.108 ( 1.459 0.175 1.649) 2.209 5.143 ( -0.939 0.900 0.388) 1.358 8.586 ( -4.742 -8.181 1.295) 9.544 10.428 ( -0.508 0.303 2.528) 2.596 10.600 ( -2.487 -3.100 -0.284) 3.985 12.705 ( 3.970 6.428 -0.688) 7.587 14.176 ( -1.000 0.552 -0.380) 1.204 14.425 ( -1.592 -6.716 -1.365) 7.036 ======================= Grid point 790 (163/165) ======================= q-point: ( 0.33 0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.946 ( 0.197 10.237 3.138) 10.709 3.271 ( 1.697 -4.429 5.982) 7.634 3.480 ( -7.370 16.635 -5.615) 19.042 3.673 ( -0.175 0.525 2.324) 2.389 3.785 ( 12.631 4.497 -4.476) 14.135 4.071 ( -6.557 -3.115 1.999) 7.529 4.315 ( -0.311 1.924 -2.975) 3.556 5.074 ( -2.178 0.921 0.994) 2.565 5.184 ( 5.263 -6.229 1.007) 8.217 8.467 ( -1.214 -4.322 1.445) 4.717 10.448 ( 1.134 1.307 2.515) 3.053 10.534 ( -1.311 -2.611 1.804) 3.434 12.800 ( -0.036 5.119 -0.888) 5.196 14.184 ( 0.661 1.389 -0.334) 1.574 14.335 ( -0.621 -6.350 -2.760) 6.951 ======================= Grid point 791 (164/165) ======================= q-point: (-0.60 0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.947 ( -8.798 4.804 3.244) 10.536 3.263 ( 1.407 -2.275 5.725) 6.319 3.483 ( -9.966 13.614 -4.861) 17.558 3.664 ( -1.219 0.099 2.870) 3.120 3.797 ( -9.135 -8.497 -5.801) 13.759 4.069 ( 5.963 4.316 2.507) 7.776 4.320 ( -0.928 0.899 -3.371) 3.610 5.073 ( 0.121 2.388 1.008) 2.595 5.186 ( 2.974 -7.730 0.934) 8.335 8.468 ( 4.360 -1.117 1.439) 4.726 10.449 ( -1.401 -0.412 2.114) 2.570 10.539 ( 3.359 -0.511 1.678) 3.789 12.799 ( -4.565 2.674 -0.768) 5.346 14.197 ( -0.658 -0.547 -1.711) 1.913 14.318 ( 4.435 -1.680 -1.044) 4.856 ======================= Grid point 805 (165/165) ======================= q-point: ( 0.33 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.136 ( -3.795 -7.590 4.154) 9.448 3.136 ( 3.795 7.590 4.154) 9.448 3.676 ( 0.000 -0.000 3.272) 3.272 3.750 ( -3.862 -7.724 -5.394) 10.181 3.750 ( 3.862 7.724 -5.394) 10.181 4.033 ( 0.000 -0.000 3.799) 3.799 4.336 ( -0.000 -0.000 -3.877) 3.877 5.098 ( -0.969 -1.937 0.907) 2.348 5.098 ( 0.969 1.937 0.907) 2.348 8.422 ( -0.000 -0.000 1.426) 1.426 10.484 ( -1.026 -2.052 2.548) 3.429 10.484 ( 1.026 2.052 2.548) 3.429 12.854 ( -0.000 -0.000 -1.041) 1.041 14.234 ( -1.581 -3.162 -1.683) 3.915 14.234 ( 1.581 3.162 -1.683) 3.915 =================== 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 3/23625 10.0 2346.809 2346.809 1936.444 -0.000 -0.000 0.000 3/23625 20.0 714.742 714.742 650.062 -0.000 0.000 0.000 3/23625 30.0 269.071 269.071 239.850 -0.000 0.000 0.000 3/23625 40.0 153.300 153.300 139.374 -0.000 -0.000 0.000 3/23625 50.0 108.543 108.543 100.936 -0.000 -0.000 0.000 3/23625 60.0 85.099 85.099 80.465 -0.000 -0.000 0.000 3/23625 70.0 70.242 70.242 67.181 -0.000 -0.000 0.000 3/23625 80.0 59.692 59.692 57.545 -0.000 -0.000 0.000 3/23625 90.0 51.695 51.695 50.119 -0.000 -0.000 0.000 3/23625 100.0 45.399 45.399 44.206 -0.000 -0.000 0.000 3/23625 110.0 40.327 40.327 39.405 -0.000 -0.000 0.000 3/23625 120.0 36.175 36.175 35.454 -0.000 -0.000 0.000 3/23625 130.0 32.733 32.733 32.165 -0.000 -0.000 0.000 3/23625 140.0 29.846 29.846 29.399 -0.000 -0.000 0.000 3/23625 150.0 27.401 27.401 27.052 -0.000 -0.000 0.000 3/23625 160.0 25.311 25.311 25.040 -0.000 -0.000 0.000 3/23625 170.0 23.509 23.509 23.302 -0.000 -0.000 0.000 3/23625 180.0 21.941 21.941 21.787 -0.000 -0.000 0.000 3/23625 190.0 20.568 20.568 20.458 -0.000 -0.000 0.000 3/23625 200.0 19.356 19.356 19.282 -0.000 -0.000 0.000 3/23625 210.0 18.279 18.279 18.236 -0.000 -0.000 0.000 3/23625 220.0 17.317 17.317 17.299 -0.000 -0.000 0.000 3/23625 230.0 16.452 16.452 16.456 -0.000 -0.000 0.000 3/23625 240.0 15.671 15.671 15.693 -0.000 -0.000 0.000 3/23625 250.0 14.963 14.963 14.999 -0.000 -0.000 0.000 3/23625 260.0 14.317 14.317 14.365 -0.000 -0.000 0.000 3/23625 270.0 13.725 13.725 13.785 -0.000 -0.000 0.000 3/23625 280.0 13.182 13.182 13.250 -0.000 -0.000 0.000 3/23625 290.0 12.681 12.681 12.757 -0.000 -0.000 0.000 3/23625 300.0 12.218 12.218 12.300 -0.000 -0.000 0.000 3/23625 310.0 11.789 11.789 11.876 -0.000 -0.000 0.000 3/23625 320.0 11.389 11.389 11.480 -0.000 -0.000 0.000 3/23625 330.0 11.017 11.017 11.111 -0.000 -0.000 0.000 3/23625 340.0 10.668 10.668 10.766 -0.000 -0.000 0.000 3/23625 350.0 10.342 10.342 10.442 -0.000 -0.000 0.000 3/23625 360.0 10.035 10.035 10.137 -0.000 -0.000 0.000 3/23625 370.0 9.747 9.747 9.850 -0.000 -0.000 0.000 3/23625 380.0 9.475 9.475 9.579 -0.000 -0.000 0.000 3/23625 390.0 9.218 9.218 9.323 -0.000 -0.000 0.000 3/23625 400.0 8.975 8.975 9.081 -0.000 -0.000 0.000 3/23625 410.0 8.745 8.745 8.851 -0.000 -0.000 0.000 3/23625 420.0 8.527 8.527 8.633 -0.000 -0.000 0.000 3/23625 430.0 8.320 8.320 8.426 -0.000 -0.000 0.000 3/23625 440.0 8.122 8.122 8.228 -0.000 -0.000 0.000 3/23625 450.0 7.934 7.934 8.040 -0.000 -0.000 0.000 3/23625 460.0 7.755 7.755 7.860 -0.000 -0.000 0.000 3/23625 470.0 7.584 7.584 7.689 -0.000 -0.000 0.000 3/23625 480.0 7.420 7.420 7.524 -0.000 -0.000 0.000 3/23625 490.0 7.264 7.264 7.367 -0.000 -0.000 0.000 3/23625 500.0 7.114 7.114 7.217 -0.000 -0.000 0.000 3/23625 510.0 6.970 6.970 7.072 -0.000 -0.000 0.000 3/23625 520.0 6.832 6.832 6.933 -0.000 -0.000 0.000 3/23625 530.0 6.699 6.699 6.800 -0.000 -0.000 0.000 3/23625 540.0 6.572 6.572 6.672 -0.000 -0.000 0.000 3/23625 550.0 6.450 6.450 6.548 -0.000 -0.000 0.000 3/23625 560.0 6.332 6.332 6.429 -0.000 -0.000 0.000 3/23625 570.0 6.218 6.218 6.315 -0.000 -0.000 0.000 3/23625 580.0 6.108 6.108 6.204 -0.000 -0.000 0.000 3/23625 590.0 6.003 6.003 6.098 -0.000 -0.000 0.000 3/23625 600.0 5.900 5.900 5.995 -0.000 -0.000 0.000 3/23625 610.0 5.802 5.802 5.895 -0.000 -0.000 0.000 3/23625 620.0 5.707 5.707 5.799 -0.000 -0.000 0.000 3/23625 630.0 5.614 5.614 5.706 -0.000 -0.000 0.000 3/23625 640.0 5.525 5.525 5.616 -0.000 -0.000 0.000 3/23625 650.0 5.439 5.439 5.529 -0.000 -0.000 0.000 3/23625 660.0 5.355 5.355 5.444 -0.000 -0.000 0.000 3/23625 670.0 5.274 5.274 5.362 -0.000 -0.000 0.000 3/23625 680.0 5.195 5.195 5.282 -0.000 -0.000 0.000 3/23625 690.0 5.119 5.119 5.205 -0.000 -0.000 0.000 3/23625 700.0 5.045 5.045 5.130 -0.000 -0.000 0.000 3/23625 710.0 4.973 4.973 5.057 -0.000 -0.000 0.000 3/23625 720.0 4.903 4.903 4.987 -0.000 -0.000 0.000 3/23625 730.0 4.835 4.835 4.918 -0.000 -0.000 0.000 3/23625 740.0 4.769 4.769 4.851 -0.000 -0.000 0.000 3/23625 750.0 4.705 4.705 4.786 -0.000 -0.000 0.000 3/23625 760.0 4.642 4.642 4.723 -0.000 -0.000 0.000 3/23625 770.0 4.581 4.581 4.661 -0.000 -0.000 0.000 3/23625 780.0 4.522 4.522 4.601 -0.000 -0.000 0.000 3/23625 790.0 4.464 4.464 4.542 -0.000 -0.000 0.000 3/23625 800.0 4.408 4.408 4.485 -0.000 -0.000 0.000 3/23625 810.0 4.353 4.353 4.430 -0.000 -0.000 0.000 3/23625 820.0 4.299 4.299 4.376 -0.000 -0.000 0.000 3/23625 830.0 4.247 4.247 4.323 -0.000 -0.000 0.000 3/23625 840.0 4.196 4.196 4.271 -0.000 -0.000 0.000 3/23625 850.0 4.147 4.147 4.221 -0.000 -0.000 0.000 3/23625 860.0 4.098 4.098 4.171 -0.000 -0.000 0.000 3/23625 870.0 4.051 4.051 4.123 -0.000 -0.000 0.000 3/23625 880.0 4.004 4.004 4.076 -0.000 -0.000 0.000 3/23625 890.0 3.959 3.959 4.030 -0.000 -0.000 0.000 3/23625 900.0 3.915 3.915 3.985 -0.000 -0.000 0.000 3/23625 910.0 3.872 3.872 3.942 -0.000 -0.000 0.000 3/23625 920.0 3.829 3.829 3.899 -0.000 -0.000 0.000 3/23625 930.0 3.788 3.788 3.857 -0.000 -0.000 0.000 3/23625 940.0 3.747 3.747 3.815 -0.000 -0.000 0.000 3/23625 950.0 3.708 3.708 3.775 -0.000 -0.000 0.000 3/23625 960.0 3.669 3.669 3.736 -0.000 -0.000 0.000 3/23625 970.0 3.631 3.631 3.697 -0.000 -0.000 0.000 3/23625 980.0 3.594 3.594 3.660 -0.000 -0.000 0.000 3/23625 990.0 3.557 3.557 3.623 -0.000 -0.000 0.000 3/23625 1000.0 3.522 3.522 3.586 -0.000 -0.000 0.000 3/23625 Thermal conductivity related properties were written into "kappa-m15157.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 01:20:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|