----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 19:15:19]------------------------- 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 3] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P3m1 (156) Number of symmetry operations in supercell: 162 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.310353093319475 0.000000000000000 0.000000000000000 b -2.155176546659737 3.732875278095502 0.000000000000000 c 0.000000000000000 0.000000000000000 5.063584810000000 Atomic positions (fractional): *1 Ba 0.00000000000000 0.00000000000000 0.99510756611543 137.327 *2 Al 0.66666666666667 0.33333333333333 0.52949265916721 26.982 *3 Si 0.33333333333333 0.66666666666667 0.45796724612748 28.085 *4 H 0.66666666666667 0.33333333333333 0.87453250858990 1.008 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.310353093319475 0.000000000000000 0.000000000000000 b -2.155176546659737 3.732875278095502 0.000000000000000 c 0.000000000000000 0.000000000000000 5.063584810000000 Atomic positions (fractional): *1 Ba 0.00000000000000 0.00000000000000 0.99510756611543 137.327 > 1 *2 Al 0.66666666666667 0.33333333333333 0.52949265916721 26.982 > 2 *3 Si 0.33333333333333 0.66666666666667 0.45796724612748 28.085 > 3 *4 H 0.66666666666667 0.33333333333333 0.87453250858990 1.008 > 4 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.931059279958426 0.000000000000000 0.000000000000000 b -6.465529639979211 11.198625834286506 0.000000000000000 c 0.000000000000000 0.000000000000000 15.190754430000000 Atomic positions (fractional): *1 Ba 0.00000000000000 0.00000000000000 0.33170252203848 137.327 > 1 2 Ba 0.33333333333333 0.00000000000000 0.33170252203848 137.327 > 1 3 Ba 0.66666666666667 0.00000000000000 0.33170252203848 137.327 > 1 4 Ba 0.00000000000000 0.33333333333333 0.33170252203848 137.327 > 1 5 Ba 0.33333333333333 0.33333333333333 0.33170252203848 137.327 > 1 6 Ba 0.66666666666667 0.33333333333333 0.33170252203848 137.327 > 1 7 Ba 0.00000000000000 0.66666666666667 0.33170252203848 137.327 > 1 8 Ba 0.33333333333333 0.66666666666667 0.33170252203848 137.327 > 1 9 Ba 0.66666666666667 0.66666666666667 0.33170252203848 137.327 > 1 10 Ba 0.00000000000000 0.00000000000000 0.66503585537181 137.327 > 1 11 Ba 0.33333333333333 0.00000000000000 0.66503585537181 137.327 > 1 12 Ba 0.66666666666667 0.00000000000000 0.66503585537181 137.327 > 1 13 Ba 0.00000000000000 0.33333333333333 0.66503585537181 137.327 > 1 14 Ba 0.33333333333333 0.33333333333333 0.66503585537181 137.327 > 1 15 Ba 0.66666666666667 0.33333333333333 0.66503585537181 137.327 > 1 16 Ba 0.00000000000000 0.66666666666667 0.66503585537181 137.327 > 1 17 Ba 0.33333333333333 0.66666666666667 0.66503585537181 137.327 > 1 18 Ba 0.66666666666667 0.66666666666667 0.66503585537181 137.327 > 1 19 Ba 0.00000000000000 0.00000000000000 0.99836918870514 137.327 > 1 20 Ba 0.33333333333333 0.00000000000000 0.99836918870514 137.327 > 1 21 Ba 0.66666666666667 0.00000000000000 0.99836918870514 137.327 > 1 22 Ba 0.00000000000000 0.33333333333333 0.99836918870514 137.327 > 1 23 Ba 0.33333333333333 0.33333333333333 0.99836918870514 137.327 > 1 24 Ba 0.66666666666667 0.33333333333333 0.99836918870514 137.327 > 1 25 Ba 0.00000000000000 0.66666666666667 0.99836918870514 137.327 > 1 26 Ba 0.33333333333333 0.66666666666667 0.99836918870514 137.327 > 1 27 Ba 0.66666666666667 0.66666666666667 0.99836918870514 137.327 > 1 *28 Al 0.22222222222222 0.11111111111111 0.17649755305574 26.982 > 2 29 Al 0.55555555555556 0.11111111111111 0.17649755305574 26.982 > 2 30 Al 0.88888888888889 0.11111111111111 0.17649755305574 26.982 > 2 31 Al 0.22222222222222 0.44444444444444 0.17649755305574 26.982 > 2 32 Al 0.55555555555556 0.44444444444444 0.17649755305574 26.982 > 2 33 Al 0.88888888888889 0.44444444444444 0.17649755305574 26.982 > 2 34 Al 0.22222222222222 0.77777777777778 0.17649755305574 26.982 > 2 35 Al 0.55555555555556 0.77777777777778 0.17649755305574 26.982 > 2 36 Al 0.88888888888889 0.77777777777778 0.17649755305574 26.982 > 2 37 Al 0.22222222222222 0.11111111111111 0.50983088638907 26.982 > 2 38 Al 0.55555555555556 0.11111111111111 0.50983088638907 26.982 > 2 39 Al 0.88888888888889 0.11111111111111 0.50983088638907 26.982 > 2 40 Al 0.22222222222222 0.44444444444444 0.50983088638907 26.982 > 2 41 Al 0.55555555555556 0.44444444444444 0.50983088638907 26.982 > 2 42 Al 0.88888888888889 0.44444444444444 0.50983088638907 26.982 > 2 43 Al 0.22222222222222 0.77777777777778 0.50983088638907 26.982 > 2 44 Al 0.55555555555556 0.77777777777778 0.50983088638907 26.982 > 2 45 Al 0.88888888888889 0.77777777777778 0.50983088638907 26.982 > 2 46 Al 0.22222222222222 0.11111111111111 0.84316421972240 26.982 > 2 47 Al 0.55555555555556 0.11111111111111 0.84316421972240 26.982 > 2 48 Al 0.88888888888889 0.11111111111111 0.84316421972240 26.982 > 2 49 Al 0.22222222222222 0.44444444444444 0.84316421972240 26.982 > 2 50 Al 0.55555555555556 0.44444444444444 0.84316421972240 26.982 > 2 51 Al 0.88888888888889 0.44444444444444 0.84316421972240 26.982 > 2 52 Al 0.22222222222222 0.77777777777778 0.84316421972240 26.982 > 2 53 Al 0.55555555555556 0.77777777777778 0.84316421972240 26.982 > 2 54 Al 0.88888888888889 0.77777777777778 0.84316421972240 26.982 > 2 *55 Si 0.11111111111111 0.22222222222222 0.15265574870916 28.085 > 3 56 Si 0.44444444444444 0.22222222222222 0.15265574870916 28.085 > 3 57 Si 0.77777777777778 0.22222222222222 0.15265574870916 28.085 > 3 58 Si 0.11111111111111 0.55555555555556 0.15265574870916 28.085 > 3 59 Si 0.44444444444444 0.55555555555556 0.15265574870916 28.085 > 3 60 Si 0.77777777777778 0.55555555555556 0.15265574870916 28.085 > 3 61 Si 0.11111111111111 0.88888888888889 0.15265574870916 28.085 > 3 62 Si 0.44444444444444 0.88888888888889 0.15265574870916 28.085 > 3 63 Si 0.77777777777778 0.88888888888889 0.15265574870916 28.085 > 3 64 Si 0.11111111111111 0.22222222222222 0.48598908204249 28.085 > 3 65 Si 0.44444444444444 0.22222222222222 0.48598908204249 28.085 > 3 66 Si 0.77777777777778 0.22222222222222 0.48598908204249 28.085 > 3 67 Si 0.11111111111111 0.55555555555556 0.48598908204249 28.085 > 3 68 Si 0.44444444444444 0.55555555555556 0.48598908204249 28.085 > 3 69 Si 0.77777777777778 0.55555555555556 0.48598908204249 28.085 > 3 70 Si 0.11111111111111 0.88888888888889 0.48598908204249 28.085 > 3 71 Si 0.44444444444444 0.88888888888889 0.48598908204249 28.085 > 3 72 Si 0.77777777777778 0.88888888888889 0.48598908204249 28.085 > 3 73 Si 0.11111111111111 0.22222222222222 0.81932241537583 28.085 > 3 74 Si 0.44444444444444 0.22222222222222 0.81932241537583 28.085 > 3 75 Si 0.77777777777778 0.22222222222222 0.81932241537583 28.085 > 3 76 Si 0.11111111111111 0.55555555555556 0.81932241537583 28.085 > 3 77 Si 0.44444444444444 0.55555555555556 0.81932241537583 28.085 > 3 78 Si 0.77777777777778 0.55555555555556 0.81932241537583 28.085 > 3 79 Si 0.11111111111111 0.88888888888889 0.81932241537583 28.085 > 3 80 Si 0.44444444444444 0.88888888888889 0.81932241537583 28.085 > 3 81 Si 0.77777777777778 0.88888888888889 0.81932241537583 28.085 > 3 *82 H 0.22222222222222 0.11111111111111 0.29151083619663 1.008 > 4 83 H 0.55555555555556 0.11111111111111 0.29151083619663 1.008 > 4 84 H 0.88888888888889 0.11111111111111 0.29151083619663 1.008 > 4 85 H 0.22222222222222 0.44444444444444 0.29151083619663 1.008 > 4 86 H 0.55555555555556 0.44444444444444 0.29151083619663 1.008 > 4 87 H 0.88888888888889 0.44444444444444 0.29151083619663 1.008 > 4 88 H 0.22222222222222 0.77777777777778 0.29151083619663 1.008 > 4 89 H 0.55555555555556 0.77777777777778 0.29151083619663 1.008 > 4 90 H 0.88888888888889 0.77777777777778 0.29151083619663 1.008 > 4 91 H 0.22222222222222 0.11111111111111 0.62484416952997 1.008 > 4 92 H 0.55555555555556 0.11111111111111 0.62484416952997 1.008 > 4 93 H 0.88888888888889 0.11111111111111 0.62484416952997 1.008 > 4 94 H 0.22222222222222 0.44444444444444 0.62484416952997 1.008 > 4 95 H 0.55555555555556 0.44444444444444 0.62484416952997 1.008 > 4 96 H 0.88888888888889 0.44444444444444 0.62484416952997 1.008 > 4 97 H 0.22222222222222 0.77777777777778 0.62484416952997 1.008 > 4 98 H 0.55555555555556 0.77777777777778 0.62484416952997 1.008 > 4 99 H 0.88888888888889 0.77777777777778 0.62484416952997 1.008 > 4 100 H 0.22222222222222 0.11111111111111 0.95817750286330 1.008 > 4 101 H 0.55555555555556 0.11111111111111 0.95817750286330 1.008 > 4 102 H 0.88888888888889 0.11111111111111 0.95817750286330 1.008 > 4 103 H 0.22222222222222 0.44444444444444 0.95817750286330 1.008 > 4 104 H 0.55555555555556 0.44444444444444 0.95817750286330 1.008 > 4 105 H 0.88888888888889 0.44444444444444 0.95817750286330 1.008 > 4 106 H 0.22222222222222 0.77777777777778 0.95817750286330 1.008 > 4 107 H 0.55555555555556 0.77777777777778 0.95817750286330 1.008 > 4 108 H 0.88888888888889 0.77777777777778 0.95817750286330 1.008 > 4 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 18.7826837 -0.0000000 0.0000000 -0.0000000 18.7826837 0.0000000 0.0000000 0.0000000 14.7138373 -------------------------- Born effective charges -------------------------- 1 Ba 1.8833087 -0.0000000 0.0000000 -0.0000000 1.8833087 0.0000000 0.0000000 0.0000000 1.9114549 2 Al 2.5039284 -0.0000000 0.0000000 -0.0000000 2.5039284 0.0000000 0.0000000 0.0000000 1.5116824 3 Si -3.2096298 0.0000000 0.0000000 0.0000000 -3.2096298 0.0000000 0.0000000 0.0000000 -1.9206986 4 H -1.1776073 0.0000000 0.0000000 0.0000000 -1.1776073 0.0000000 0.0000000 0.0000000 -1.5024387 ---------------------------------------------------------------------------- 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: 324/324 Permutation basis: 2406/2406 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 370 Number of blocks in projector: 332 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: 159 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 126 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 85 Use standard eigh solver. Tree of FC basis block matrices: - (370, 362), data: False |-- (85, 81), data: True |-- (126, 126), data: True |-- (159, 155), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.006 Solver_block: 80 / 80 - Time: 0.229 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.238 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 324/324 Permutation basis: 2406/2406 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 370 Number of blocks in projector: 332 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: 159 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 126 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 85 Use standard eigh solver. Tree of FC basis block matrices: - (370, 362), data: False |-- (85, 81), data: True |-- (126, 126), data: True |-- (159, 155), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 19:15:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:15:23]------------------------- 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 3] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P3m1 (156) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.310353093319475 0.000000000000000 0.000000000000000 b -2.155176546659737 3.732875278095502 0.000000000000000 c 0.000000000000000 0.000000000000000 5.063584810000000 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.99510756611543 137.327 2 Al 0.66666666666667 0.33333333333333 0.52949265916721 26.982 3 Si 0.33333333333333 0.66666666666667 0.45796724612748 28.085 4 H 0.66666666666667 0.33333333333333 0.87453250858990 1.008 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.931059279958426 0.000000000000000 0.000000000000000 b -6.465529639979211 11.198625834286506 0.000000000000000 c 0.000000000000000 0.000000000000000 15.190754430000000 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.33170252203848 137.327 > 1 2 Ba 0.33333333333333 0.00000000000000 0.33170252203848 137.327 > 1 3 Ba 0.66666666666667 0.00000000000000 0.33170252203848 137.327 > 1 4 Ba 0.00000000000000 0.33333333333333 0.33170252203848 137.327 > 1 5 Ba 0.33333333333333 0.33333333333333 0.33170252203848 137.327 > 1 6 Ba 0.66666666666667 0.33333333333333 0.33170252203848 137.327 > 1 7 Ba 0.00000000000000 0.66666666666667 0.33170252203848 137.327 > 1 8 Ba 0.33333333333333 0.66666666666667 0.33170252203848 137.327 > 1 9 Ba 0.66666666666667 0.66666666666667 0.33170252203848 137.327 > 1 10 Ba 0.00000000000000 0.00000000000000 0.66503585537181 137.327 > 1 11 Ba 0.33333333333333 0.00000000000000 0.66503585537181 137.327 > 1 12 Ba 0.66666666666667 0.00000000000000 0.66503585537181 137.327 > 1 13 Ba 0.00000000000000 0.33333333333333 0.66503585537181 137.327 > 1 14 Ba 0.33333333333333 0.33333333333333 0.66503585537181 137.327 > 1 15 Ba 0.66666666666667 0.33333333333333 0.66503585537181 137.327 > 1 16 Ba 0.00000000000000 0.66666666666667 0.66503585537181 137.327 > 1 17 Ba 0.33333333333333 0.66666666666667 0.66503585537181 137.327 > 1 18 Ba 0.66666666666667 0.66666666666667 0.66503585537181 137.327 > 1 19 Ba 0.00000000000000 0.00000000000000 0.99836918870514 137.327 > 1 20 Ba 0.33333333333333 0.00000000000000 0.99836918870514 137.327 > 1 21 Ba 0.66666666666667 0.00000000000000 0.99836918870514 137.327 > 1 22 Ba 0.00000000000000 0.33333333333333 0.99836918870514 137.327 > 1 23 Ba 0.33333333333333 0.33333333333333 0.99836918870514 137.327 > 1 24 Ba 0.66666666666667 0.33333333333333 0.99836918870514 137.327 > 1 25 Ba 0.00000000000000 0.66666666666667 0.99836918870514 137.327 > 1 26 Ba 0.33333333333333 0.66666666666667 0.99836918870514 137.327 > 1 27 Ba 0.66666666666667 0.66666666666667 0.99836918870514 137.327 > 1 28 Al 0.22222222222222 0.11111111111111 0.17649755305574 26.982 > 28 29 Al 0.55555555555556 0.11111111111111 0.17649755305574 26.982 > 28 30 Al 0.88888888888889 0.11111111111111 0.17649755305574 26.982 > 28 31 Al 0.22222222222222 0.44444444444444 0.17649755305574 26.982 > 28 32 Al 0.55555555555556 0.44444444444444 0.17649755305574 26.982 > 28 33 Al 0.88888888888889 0.44444444444444 0.17649755305574 26.982 > 28 34 Al 0.22222222222222 0.77777777777778 0.17649755305574 26.982 > 28 35 Al 0.55555555555556 0.77777777777778 0.17649755305574 26.982 > 28 36 Al 0.88888888888889 0.77777777777778 0.17649755305574 26.982 > 28 37 Al 0.22222222222222 0.11111111111111 0.50983088638907 26.982 > 28 38 Al 0.55555555555556 0.11111111111111 0.50983088638907 26.982 > 28 39 Al 0.88888888888889 0.11111111111111 0.50983088638907 26.982 > 28 40 Al 0.22222222222222 0.44444444444444 0.50983088638907 26.982 > 28 41 Al 0.55555555555556 0.44444444444444 0.50983088638907 26.982 > 28 42 Al 0.88888888888889 0.44444444444444 0.50983088638907 26.982 > 28 43 Al 0.22222222222222 0.77777777777778 0.50983088638907 26.982 > 28 44 Al 0.55555555555556 0.77777777777778 0.50983088638907 26.982 > 28 45 Al 0.88888888888889 0.77777777777778 0.50983088638907 26.982 > 28 46 Al 0.22222222222222 0.11111111111111 0.84316421972240 26.982 > 28 47 Al 0.55555555555556 0.11111111111111 0.84316421972240 26.982 > 28 48 Al 0.88888888888889 0.11111111111111 0.84316421972240 26.982 > 28 49 Al 0.22222222222222 0.44444444444444 0.84316421972240 26.982 > 28 50 Al 0.55555555555556 0.44444444444444 0.84316421972240 26.982 > 28 51 Al 0.88888888888889 0.44444444444444 0.84316421972240 26.982 > 28 52 Al 0.22222222222222 0.77777777777778 0.84316421972240 26.982 > 28 53 Al 0.55555555555556 0.77777777777778 0.84316421972240 26.982 > 28 54 Al 0.88888888888889 0.77777777777778 0.84316421972240 26.982 > 28 55 Si 0.11111111111111 0.22222222222222 0.15265574870916 28.085 > 55 56 Si 0.44444444444444 0.22222222222222 0.15265574870916 28.085 > 55 57 Si 0.77777777777778 0.22222222222222 0.15265574870916 28.085 > 55 58 Si 0.11111111111111 0.55555555555556 0.15265574870916 28.085 > 55 59 Si 0.44444444444444 0.55555555555556 0.15265574870916 28.085 > 55 60 Si 0.77777777777778 0.55555555555556 0.15265574870916 28.085 > 55 61 Si 0.11111111111111 0.88888888888889 0.15265574870916 28.085 > 55 62 Si 0.44444444444444 0.88888888888889 0.15265574870916 28.085 > 55 63 Si 0.77777777777778 0.88888888888889 0.15265574870916 28.085 > 55 64 Si 0.11111111111111 0.22222222222222 0.48598908204249 28.085 > 55 65 Si 0.44444444444444 0.22222222222222 0.48598908204249 28.085 > 55 66 Si 0.77777777777778 0.22222222222222 0.48598908204249 28.085 > 55 67 Si 0.11111111111111 0.55555555555556 0.48598908204249 28.085 > 55 68 Si 0.44444444444444 0.55555555555556 0.48598908204249 28.085 > 55 69 Si 0.77777777777778 0.55555555555556 0.48598908204249 28.085 > 55 70 Si 0.11111111111111 0.88888888888889 0.48598908204249 28.085 > 55 71 Si 0.44444444444444 0.88888888888889 0.48598908204249 28.085 > 55 72 Si 0.77777777777778 0.88888888888889 0.48598908204249 28.085 > 55 73 Si 0.11111111111111 0.22222222222222 0.81932241537583 28.085 > 55 74 Si 0.44444444444444 0.22222222222222 0.81932241537583 28.085 > 55 75 Si 0.77777777777778 0.22222222222222 0.81932241537583 28.085 > 55 76 Si 0.11111111111111 0.55555555555556 0.81932241537583 28.085 > 55 77 Si 0.44444444444444 0.55555555555556 0.81932241537583 28.085 > 55 78 Si 0.77777777777778 0.55555555555556 0.81932241537583 28.085 > 55 79 Si 0.11111111111111 0.88888888888889 0.81932241537583 28.085 > 55 80 Si 0.44444444444444 0.88888888888889 0.81932241537583 28.085 > 55 81 Si 0.77777777777778 0.88888888888889 0.81932241537583 28.085 > 55 82 H 0.22222222222222 0.11111111111111 0.29151083619663 1.008 > 82 83 H 0.55555555555556 0.11111111111111 0.29151083619663 1.008 > 82 84 H 0.88888888888889 0.11111111111111 0.29151083619663 1.008 > 82 85 H 0.22222222222222 0.44444444444444 0.29151083619663 1.008 > 82 86 H 0.55555555555556 0.44444444444444 0.29151083619663 1.008 > 82 87 H 0.88888888888889 0.44444444444444 0.29151083619663 1.008 > 82 88 H 0.22222222222222 0.77777777777778 0.29151083619663 1.008 > 82 89 H 0.55555555555556 0.77777777777778 0.29151083619663 1.008 > 82 90 H 0.88888888888889 0.77777777777778 0.29151083619663 1.008 > 82 91 H 0.22222222222222 0.11111111111111 0.62484416952997 1.008 > 82 92 H 0.55555555555556 0.11111111111111 0.62484416952997 1.008 > 82 93 H 0.88888888888889 0.11111111111111 0.62484416952997 1.008 > 82 94 H 0.22222222222222 0.44444444444444 0.62484416952997 1.008 > 82 95 H 0.55555555555556 0.44444444444444 0.62484416952997 1.008 > 82 96 H 0.88888888888889 0.44444444444444 0.62484416952997 1.008 > 82 97 H 0.22222222222222 0.77777777777778 0.62484416952997 1.008 > 82 98 H 0.55555555555556 0.77777777777778 0.62484416952997 1.008 > 82 99 H 0.88888888888889 0.77777777777778 0.62484416952997 1.008 > 82 100 H 0.22222222222222 0.11111111111111 0.95817750286330 1.008 > 82 101 H 0.55555555555556 0.11111111111111 0.95817750286330 1.008 > 82 102 H 0.88888888888889 0.11111111111111 0.95817750286330 1.008 > 82 103 H 0.22222222222222 0.44444444444444 0.95817750286330 1.008 > 82 104 H 0.55555555555556 0.44444444444444 0.95817750286330 1.008 > 82 105 H 0.88888888888889 0.44444444444444 0.95817750286330 1.008 > 82 106 H 0.22222222222222 0.77777777777778 0.95817750286330 1.008 > 82 107 H 0.55555555555556 0.77777777777778 0.95817750286330 1.008 > 82 108 H 0.88888888888889 0.77777777777778 0.95817750286330 1.008 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 18.7826837 -0.0000000 0.0000000 -0.0000000 18.7826837 0.0000000 0.0000000 0.0000000 14.7138373 -------------------------- Born effective charges -------------------------- 1 Ba 1.8833087 -0.0000000 0.0000000 -0.0000000 1.8833087 0.0000000 0.0000000 0.0000000 1.9114549 2 Al 2.5039284 -0.0000000 0.0000000 -0.0000000 2.5039284 0.0000000 0.0000000 0.0000000 1.5116824 3 Si -3.2096298 0.0000000 0.0000000 0.0000000 -3.2096298 0.0000000 0.0000000 0.0000000 -1.9206986 4 H -1.1776073 0.0000000 0.0000000 0.0000000 -1.1776073 0.0000000 0.0000000 0.0000000 -1.5024387 ---------------------------------------------------------------------------- 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[ 28, 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] Computing fc3[ 82, 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: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:15:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:15:30]------------------------- 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 3] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P3m1 (156) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.310353093319475 0.000000000000000 0.000000000000000 b -2.155176546659737 3.732875278095502 0.000000000000000 c 0.000000000000000 0.000000000000000 5.063584810000000 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.99510756611543 137.327 2 Al 0.66666666666667 0.33333333333333 0.52949265916721 26.982 3 Si 0.33333333333333 0.66666666666667 0.45796724612748 28.085 4 H 0.66666666666667 0.33333333333333 0.87453250858990 1.008 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.931059279958426 0.000000000000000 0.000000000000000 b -6.465529639979211 11.198625834286506 0.000000000000000 c 0.000000000000000 0.000000000000000 15.190754430000000 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.33170252203848 137.327 > 1 2 Ba 0.33333333333333 0.00000000000000 0.33170252203848 137.327 > 1 3 Ba 0.66666666666667 0.00000000000000 0.33170252203848 137.327 > 1 4 Ba 0.00000000000000 0.33333333333333 0.33170252203848 137.327 > 1 5 Ba 0.33333333333333 0.33333333333333 0.33170252203848 137.327 > 1 6 Ba 0.66666666666667 0.33333333333333 0.33170252203848 137.327 > 1 7 Ba 0.00000000000000 0.66666666666667 0.33170252203848 137.327 > 1 8 Ba 0.33333333333333 0.66666666666667 0.33170252203848 137.327 > 1 9 Ba 0.66666666666667 0.66666666666667 0.33170252203848 137.327 > 1 10 Ba 0.00000000000000 0.00000000000000 0.66503585537181 137.327 > 1 11 Ba 0.33333333333333 0.00000000000000 0.66503585537181 137.327 > 1 12 Ba 0.66666666666667 0.00000000000000 0.66503585537181 137.327 > 1 13 Ba 0.00000000000000 0.33333333333333 0.66503585537181 137.327 > 1 14 Ba 0.33333333333333 0.33333333333333 0.66503585537181 137.327 > 1 15 Ba 0.66666666666667 0.33333333333333 0.66503585537181 137.327 > 1 16 Ba 0.00000000000000 0.66666666666667 0.66503585537181 137.327 > 1 17 Ba 0.33333333333333 0.66666666666667 0.66503585537181 137.327 > 1 18 Ba 0.66666666666667 0.66666666666667 0.66503585537181 137.327 > 1 19 Ba 0.00000000000000 0.00000000000000 0.99836918870514 137.327 > 1 20 Ba 0.33333333333333 0.00000000000000 0.99836918870514 137.327 > 1 21 Ba 0.66666666666667 0.00000000000000 0.99836918870514 137.327 > 1 22 Ba 0.00000000000000 0.33333333333333 0.99836918870514 137.327 > 1 23 Ba 0.33333333333333 0.33333333333333 0.99836918870514 137.327 > 1 24 Ba 0.66666666666667 0.33333333333333 0.99836918870514 137.327 > 1 25 Ba 0.00000000000000 0.66666666666667 0.99836918870514 137.327 > 1 26 Ba 0.33333333333333 0.66666666666667 0.99836918870514 137.327 > 1 27 Ba 0.66666666666667 0.66666666666667 0.99836918870514 137.327 > 1 28 Al 0.22222222222222 0.11111111111111 0.17649755305574 26.982 > 28 29 Al 0.55555555555556 0.11111111111111 0.17649755305574 26.982 > 28 30 Al 0.88888888888889 0.11111111111111 0.17649755305574 26.982 > 28 31 Al 0.22222222222222 0.44444444444444 0.17649755305574 26.982 > 28 32 Al 0.55555555555556 0.44444444444444 0.17649755305574 26.982 > 28 33 Al 0.88888888888889 0.44444444444444 0.17649755305574 26.982 > 28 34 Al 0.22222222222222 0.77777777777778 0.17649755305574 26.982 > 28 35 Al 0.55555555555556 0.77777777777778 0.17649755305574 26.982 > 28 36 Al 0.88888888888889 0.77777777777778 0.17649755305574 26.982 > 28 37 Al 0.22222222222222 0.11111111111111 0.50983088638907 26.982 > 28 38 Al 0.55555555555556 0.11111111111111 0.50983088638907 26.982 > 28 39 Al 0.88888888888889 0.11111111111111 0.50983088638907 26.982 > 28 40 Al 0.22222222222222 0.44444444444444 0.50983088638907 26.982 > 28 41 Al 0.55555555555556 0.44444444444444 0.50983088638907 26.982 > 28 42 Al 0.88888888888889 0.44444444444444 0.50983088638907 26.982 > 28 43 Al 0.22222222222222 0.77777777777778 0.50983088638907 26.982 > 28 44 Al 0.55555555555556 0.77777777777778 0.50983088638907 26.982 > 28 45 Al 0.88888888888889 0.77777777777778 0.50983088638907 26.982 > 28 46 Al 0.22222222222222 0.11111111111111 0.84316421972240 26.982 > 28 47 Al 0.55555555555556 0.11111111111111 0.84316421972240 26.982 > 28 48 Al 0.88888888888889 0.11111111111111 0.84316421972240 26.982 > 28 49 Al 0.22222222222222 0.44444444444444 0.84316421972240 26.982 > 28 50 Al 0.55555555555556 0.44444444444444 0.84316421972240 26.982 > 28 51 Al 0.88888888888889 0.44444444444444 0.84316421972240 26.982 > 28 52 Al 0.22222222222222 0.77777777777778 0.84316421972240 26.982 > 28 53 Al 0.55555555555556 0.77777777777778 0.84316421972240 26.982 > 28 54 Al 0.88888888888889 0.77777777777778 0.84316421972240 26.982 > 28 55 Si 0.11111111111111 0.22222222222222 0.15265574870916 28.085 > 55 56 Si 0.44444444444444 0.22222222222222 0.15265574870916 28.085 > 55 57 Si 0.77777777777778 0.22222222222222 0.15265574870916 28.085 > 55 58 Si 0.11111111111111 0.55555555555556 0.15265574870916 28.085 > 55 59 Si 0.44444444444444 0.55555555555556 0.15265574870916 28.085 > 55 60 Si 0.77777777777778 0.55555555555556 0.15265574870916 28.085 > 55 61 Si 0.11111111111111 0.88888888888889 0.15265574870916 28.085 > 55 62 Si 0.44444444444444 0.88888888888889 0.15265574870916 28.085 > 55 63 Si 0.77777777777778 0.88888888888889 0.15265574870916 28.085 > 55 64 Si 0.11111111111111 0.22222222222222 0.48598908204249 28.085 > 55 65 Si 0.44444444444444 0.22222222222222 0.48598908204249 28.085 > 55 66 Si 0.77777777777778 0.22222222222222 0.48598908204249 28.085 > 55 67 Si 0.11111111111111 0.55555555555556 0.48598908204249 28.085 > 55 68 Si 0.44444444444444 0.55555555555556 0.48598908204249 28.085 > 55 69 Si 0.77777777777778 0.55555555555556 0.48598908204249 28.085 > 55 70 Si 0.11111111111111 0.88888888888889 0.48598908204249 28.085 > 55 71 Si 0.44444444444444 0.88888888888889 0.48598908204249 28.085 > 55 72 Si 0.77777777777778 0.88888888888889 0.48598908204249 28.085 > 55 73 Si 0.11111111111111 0.22222222222222 0.81932241537583 28.085 > 55 74 Si 0.44444444444444 0.22222222222222 0.81932241537583 28.085 > 55 75 Si 0.77777777777778 0.22222222222222 0.81932241537583 28.085 > 55 76 Si 0.11111111111111 0.55555555555556 0.81932241537583 28.085 > 55 77 Si 0.44444444444444 0.55555555555556 0.81932241537583 28.085 > 55 78 Si 0.77777777777778 0.55555555555556 0.81932241537583 28.085 > 55 79 Si 0.11111111111111 0.88888888888889 0.81932241537583 28.085 > 55 80 Si 0.44444444444444 0.88888888888889 0.81932241537583 28.085 > 55 81 Si 0.77777777777778 0.88888888888889 0.81932241537583 28.085 > 55 82 H 0.22222222222222 0.11111111111111 0.29151083619663 1.008 > 82 83 H 0.55555555555556 0.11111111111111 0.29151083619663 1.008 > 82 84 H 0.88888888888889 0.11111111111111 0.29151083619663 1.008 > 82 85 H 0.22222222222222 0.44444444444444 0.29151083619663 1.008 > 82 86 H 0.55555555555556 0.44444444444444 0.29151083619663 1.008 > 82 87 H 0.88888888888889 0.44444444444444 0.29151083619663 1.008 > 82 88 H 0.22222222222222 0.77777777777778 0.29151083619663 1.008 > 82 89 H 0.55555555555556 0.77777777777778 0.29151083619663 1.008 > 82 90 H 0.88888888888889 0.77777777777778 0.29151083619663 1.008 > 82 91 H 0.22222222222222 0.11111111111111 0.62484416952997 1.008 > 82 92 H 0.55555555555556 0.11111111111111 0.62484416952997 1.008 > 82 93 H 0.88888888888889 0.11111111111111 0.62484416952997 1.008 > 82 94 H 0.22222222222222 0.44444444444444 0.62484416952997 1.008 > 82 95 H 0.55555555555556 0.44444444444444 0.62484416952997 1.008 > 82 96 H 0.88888888888889 0.44444444444444 0.62484416952997 1.008 > 82 97 H 0.22222222222222 0.77777777777778 0.62484416952997 1.008 > 82 98 H 0.55555555555556 0.77777777777778 0.62484416952997 1.008 > 82 99 H 0.88888888888889 0.77777777777778 0.62484416952997 1.008 > 82 100 H 0.22222222222222 0.11111111111111 0.95817750286330 1.008 > 82 101 H 0.55555555555556 0.11111111111111 0.95817750286330 1.008 > 82 102 H 0.88888888888889 0.11111111111111 0.95817750286330 1.008 > 82 103 H 0.22222222222222 0.44444444444444 0.95817750286330 1.008 > 82 104 H 0.55555555555556 0.44444444444444 0.95817750286330 1.008 > 82 105 H 0.88888888888889 0.44444444444444 0.95817750286330 1.008 > 82 106 H 0.22222222222222 0.77777777777778 0.95817750286330 1.008 > 82 107 H 0.55555555555556 0.77777777777778 0.95817750286330 1.008 > 82 108 H 0.88888888888889 0.77777777777778 0.95817750286330 1.008 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 18.7826837 -0.0000000 0.0000000 -0.0000000 18.7826837 0.0000000 0.0000000 0.0000000 14.7138373 -------------------------- Born effective charges -------------------------- 1 Ba 1.8833087 -0.0000000 0.0000000 -0.0000000 1.8833087 0.0000000 0.0000000 0.0000000 1.9114549 2 Al 2.5039284 -0.0000000 0.0000000 -0.0000000 2.5039284 0.0000000 0.0000000 0.0000000 1.5116824 3 Si -3.2096298 0.0000000 0.0000000 0.0000000 -3.2096298 0.0000000 0.0000000 0.0000000 -1.9206986 4 H -1.1776073 0.0000000 0.0000000 0.0000000 -1.1776073 0.0000000 0.0000000 0.0000000 -1.5024387 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 13 13 10 ] 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: 0.96, Number of G-points: 303, Lambda: 0.42 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/182) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 182 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 4.425 ( 0.000 0.000 0.000) 0.000 4.425 ( 0.000 0.000 -0.000) 0.000 4.751 ( 0.000 0.000 -0.000) 0.000 6.581 ( 0.000 0.000 0.000) 0.000 11.737 ( 0.000 0.000 0.000) 0.000 11.737 ( 0.000 0.000 -0.000) 0.000 26.176 ( 0.000 0.000 0.000) 0.000 26.176 ( 0.000 0.000 0.000) 0.000 36.759 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/182) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( 27.163 15.683 11.590) 33.438 0.676 ( 27.696 15.990 9.788) 33.445 1.167 ( 46.358 26.765 -11.989) 54.856 4.458 ( 2.694 1.555 -1.216) 3.340 4.610 ( 7.319 4.226 -1.287) 8.549 4.770 ( 2.831 1.634 2.285) 3.988 6.614 ( 2.874 1.659 -0.050) 3.319 11.689 ( -3.928 -2.268 0.123) 4.537 12.398 ( -5.565 -3.213 0.141) 6.428 26.205 ( 2.264 1.307 -0.860) 2.752 26.969 ( 3.997 2.308 0.875) 4.698 36.773 ( 1.150 0.664 0.218) 1.346 ======================= Grid point 2 (3/182) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( 23.957 13.831 10.751) 29.679 1.303 ( 24.716 14.270 9.718) 30.148 2.144 ( 34.656 20.009 -9.753) 41.189 4.542 ( 4.100 2.367 -2.193) 5.218 4.704 ( 0.829 0.478 -0.821) 1.261 5.041 ( 19.368 11.182 2.009) 22.455 6.728 ( 7.101 4.100 -0.495) 8.215 11.556 ( -7.130 -4.117 0.298) 8.238 12.196 ( -11.393 -6.578 0.285) 13.159 26.272 ( 3.110 1.795 -0.778) 3.674 27.095 ( 6.188 3.573 2.179) 7.470 36.810 ( 1.856 1.071 0.954) 2.346 ======================= Grid point 3 (4/182) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.794 ( 19.394 11.197 9.314) 24.254 1.841 ( 20.344 11.745 9.182) 25.222 2.790 ( 19.797 11.430 -5.196) 23.443 4.638 ( 3.676 2.122 -2.748) 5.056 4.712 ( 0.203 0.117 -0.246) 0.340 5.581 ( 23.853 13.772 -0.240) 27.545 6.985 ( 15.541 8.972 -1.041) 17.975 11.362 ( -8.847 -5.108 0.502) 10.228 11.854 ( -17.370 -10.029 0.402) 20.061 26.339 ( 2.230 1.288 0.321) 2.595 27.244 ( 5.945 3.432 3.700) 7.798 36.856 ( 1.928 1.113 2.114) 3.070 ======================= Grid point 4 (5/182) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.194 ( 14.136 8.162 7.284) 17.875 2.263 ( 14.999 8.659 7.769) 18.982 3.118 ( 8.707 5.027 -0.315) 10.059 4.707 ( 1.991 1.150 -2.756) 3.589 4.718 ( 0.215 0.124 -0.555) 0.608 6.071 ( 16.063 9.274 -2.330) 18.694 7.509 ( 28.434 16.417 -1.122) 32.852 11.151 ( -8.487 -4.900 0.632) 9.820 11.372 ( -23.005 -13.282 0.485) 26.569 26.372 ( 0.580 0.335 1.559) 1.696 27.365 ( 4.066 2.347 4.562) 6.546 36.898 ( 1.503 0.868 2.950) 3.423 ======================= Grid point 5 (6/182) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.464 ( 8.573 4.950 4.697) 10.958 2.549 ( 8.953 5.169 5.256) 11.598 3.248 ( 3.024 1.746 2.071) 4.060 4.721 ( 0.048 0.028 -0.703) 0.706 4.734 ( 0.402 0.232 -2.109) 2.160 6.348 ( 7.840 4.526 -2.635) 9.428 8.281 ( 34.735 20.054 -1.089) 40.123 10.768 ( -27.542 -15.901 0.582) 31.808 10.975 ( -6.035 -3.484 0.554) 6.990 26.371 ( -0.490 -0.283 1.845) 1.930 27.436 ( 1.967 1.136 3.873) 4.490 36.926 ( 0.880 0.508 2.654) 2.842 ======================= Grid point 6 (7/182) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.601 ( 2.873 1.659 1.635) 3.698 2.689 ( 2.869 1.656 1.856) 3.797 3.289 ( 0.730 0.422 1.191) 1.459 4.721 ( -0.037 -0.021 -0.321) 0.324 4.735 ( -0.087 -0.050 -0.804) 0.811 6.467 ( 2.412 1.392 -1.112) 2.999 9.077 ( 28.963 16.722 -0.831) 33.454 10.099 ( -26.023 -15.025 0.619) 30.056 10.875 ( -2.167 -1.251 0.224) 2.513 26.359 ( -0.362 -0.209 0.817) 0.918 27.464 ( 0.520 0.300 1.529) 1.643 36.940 ( 0.279 0.161 1.072) 1.119 ======================= Grid point 14 (8/182) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( 12.543 21.725 0.000) 25.086 1.332 ( 17.207 29.804 0.000) 34.414 1.878 ( 21.786 37.735 0.000) 43.573 4.521 ( 2.369 4.103 0.000) 4.738 4.706 ( 1.564 2.709 0.000) 3.128 4.912 ( 8.526 14.768 0.000) 17.053 6.687 ( 3.251 5.631 0.000) 6.502 11.601 ( -3.568 -6.179 0.000) 7.135 12.262 ( -5.764 -9.983 0.000) 11.527 26.255 ( 1.915 3.317 0.000) 3.830 27.054 ( 3.197 5.538 0.000) 6.394 36.798 ( 0.993 1.719 0.000) 1.985 ======================= Grid point 15 (9/182) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( 19.709 12.447 4.913) 23.823 1.877 ( 11.282 27.056 6.255) 29.974 2.574 ( 20.459 20.317 -4.462) 29.177 4.605 ( 2.418 2.692 -1.061) 3.770 4.749 ( 0.140 4.535 -0.614) 4.579 5.345 ( 18.947 17.941 0.440) 26.098 6.865 ( 8.771 9.474 -0.484) 12.920 11.443 ( -6.485 -6.671 0.232) 9.306 11.985 ( -11.465 -13.964 0.198) 18.069 26.327 ( 1.926 3.212 -0.100) 3.747 27.180 ( 4.828 4.272 1.741) 6.678 36.839 ( 1.487 1.672 0.914) 2.417 ======================= Grid point 16 (10/182) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.889 ( 19.010 6.857 6.130) 21.119 2.290 ( 7.340 20.617 6.560) 22.847 3.006 ( 11.422 9.184 -1.808) 14.767 4.655 ( 1.811 0.337 -0.947) 2.071 4.810 ( -1.401 8.673 -1.473) 8.908 5.867 ( 18.825 13.394 -1.174) 23.133 7.236 ( 19.646 15.279 -0.872) 24.903 11.245 ( -7.915 -6.077 0.441) 9.989 11.567 ( -16.896 -17.708 0.344) 24.478 26.379 ( 0.485 2.452 0.795) 2.622 27.298 ( 4.760 1.422 3.319) 5.974 36.881 ( 1.445 1.234 2.032) 2.782 ======================= Grid point 17 (11/182) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.250 ( 15.259 3.444 5.623) 16.623 2.561 ( 3.839 12.467 4.638) 13.845 3.204 ( 4.618 3.190 1.262) 5.752 4.687 ( 1.376 0.504 -0.595) 1.582 4.861 ( -4.288 10.486 -1.860) 11.480 6.239 ( 11.025 7.083 -2.385) 13.319 7.876 ( 31.196 18.368 -0.952) 36.215 10.992 ( -17.804 -18.388 0.444) 25.598 11.082 ( -11.142 -6.653 0.525) 12.988 26.394 ( -1.080 1.731 1.542) 2.557 27.374 ( 3.929 -1.749 3.771) 5.720 36.914 ( 1.078 0.623 2.494) 2.787 ======================= Grid point 18 (12/182) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.498 ( 9.488 1.485 3.762) 10.313 2.688 ( 0.936 4.574 1.954) 5.061 3.270 ( 1.578 0.204 1.697) 2.326 4.715 ( 0.665 1.327 -0.068) 1.486 4.874 ( -6.753 11.549 -1.449) 13.457 6.428 ( 4.714 3.323 -1.824) 6.049 8.658 ( 34.624 15.817 -0.916) 38.077 10.362 ( -24.442 -22.751 0.562) 33.397 10.931 ( -4.889 -0.921 0.363) 4.988 26.384 ( -1.639 1.602 1.249) 2.610 27.407 ( 3.288 -4.044 2.524) 5.791 36.932 ( 0.626 0.075 1.729) 1.840 ======================= Grid point 19 (13/182) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.599 ( 0.822 -1.423 -0.000) 1.643 2.711 ( -0.158 0.273 0.000) 0.316 3.283 ( 0.591 -1.023 -0.000) 1.181 4.730 ( -0.598 1.035 0.000) 1.196 4.870 ( -7.190 12.454 -0.000) 14.380 6.486 ( -0.274 0.475 -0.000) 0.549 9.232 ( 3.186 -5.518 0.000) 6.371 9.846 ( 3.015 -5.222 -0.000) 6.030 10.882 ( -0.982 1.701 0.000) 1.964 26.377 ( -1.140 1.974 0.000) 2.279 27.414 ( 2.875 -4.979 -0.000) 5.749 36.938 ( 0.169 -0.293 0.000) 0.339 ======================= Grid point 29 (14/182) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.745 ( 9.263 16.043 0.000) 18.525 2.345 ( 10.347 17.922 0.000) 20.694 2.940 ( 8.394 14.538 0.000) 16.787 4.642 ( 0.827 1.433 0.000) 1.655 4.884 ( 4.457 7.720 0.000) 8.915 5.748 ( 11.564 20.029 0.000) 23.128 7.138 ( 10.190 17.650 0.000) 20.380 11.288 ( -4.685 -8.114 0.000) 9.369 11.624 ( -12.075 -20.914 0.000) 24.149 26.391 ( 1.565 2.710 0.000) 3.129 27.257 ( 1.670 2.892 0.000) 3.339 36.874 ( 0.946 1.639 0.000) 1.893 ======================= Grid point 30 (15/182) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.070 ( 11.481 10.020 2.528) 15.447 2.618 ( 4.017 10.733 1.982) 11.631 3.161 ( 4.810 5.682 0.292) 7.450 4.677 ( 1.246 1.777 -0.154) 2.176 5.038 ( 0.346 12.838 -0.757) 12.865 6.121 ( 11.267 11.139 -0.953) 15.872 7.605 ( 20.047 20.171 -0.407) 28.441 11.077 ( -12.493 -17.125 0.169) 21.198 11.173 ( -10.015 -13.172 0.217) 16.549 26.431 ( -0.075 2.450 0.540) 2.510 27.294 ( 1.883 -1.878 1.632) 3.120 36.904 ( 0.835 0.888 1.026) 1.593 ======================= Grid point 31 (16/182) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.348 ( 10.282 5.707 3.229) 12.195 2.726 ( 0.202 3.747 1.105) 3.912 3.245 ( 1.537 0.648 1.144) 2.023 4.720 ( 1.049 2.347 0.058) 2.571 5.150 ( -5.246 17.110 -0.823) 17.915 6.368 ( 6.881 5.501 -1.475) 8.933 8.240 ( 28.700 16.632 -0.606) 33.176 10.503 ( -20.321 -26.792 0.314) 33.628 11.008 ( -4.902 -2.321 0.276) 5.430 26.441 ( -1.667 2.849 0.835) 3.405 27.291 ( 2.719 -6.101 2.028) 6.980 36.922 ( 0.601 0.171 1.314) 1.455 ======================= Grid point 32 (17/182) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.540 ( 5.816 2.279 2.045) 6.573 2.723 ( -1.495 -0.584 -0.293) 1.631 3.255 ( 0.763 -1.530 0.566) 1.801 4.753 ( -0.080 1.976 0.106) 1.981 5.203 ( -9.732 19.343 -0.349) 21.656 6.486 ( 1.958 2.219 -0.695) 3.040 8.908 ( 27.971 7.887 -0.515) 29.066 9.870 ( -17.834 -23.490 0.379) 29.495 10.932 ( -2.654 0.833 0.124) 2.785 26.438 ( -2.266 3.568 0.403) 4.246 27.276 ( 4.161 -8.200 0.904) 9.240 36.930 ( 0.371 -0.295 0.592) 0.758 ======================= Grid point 43 (18/182) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.281 ( 5.822 10.085 0.000) 11.645 2.745 ( 1.344 2.327 0.000) 2.687 3.234 ( 0.794 1.375 0.000) 1.588 4.723 ( 1.452 2.516 0.000) 2.905 5.308 ( 7.217 12.500 0.000) 14.434 6.325 ( 4.935 8.548 0.000) 9.870 8.056 ( 13.540 23.452 0.000) 27.080 10.545 ( -16.880 -29.236 0.000) 33.759 11.041 ( -2.444 -4.233 0.000) 4.888 26.477 ( 1.140 1.974 0.000) 2.280 27.227 ( -2.462 -4.264 0.000) 4.924 36.917 ( 0.238 0.412 0.000) 0.475 ======================= Grid point 44 (19/182) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.472 ( 5.823 6.022 1.178) 8.459 2.742 ( -1.538 -1.417 -0.210) 2.102 3.232 ( -0.179 -1.535 0.295) 1.573 4.769 ( 0.746 2.155 0.073) 2.282 5.520 ( -1.389 17.211 -0.086) 17.267 6.466 ( 3.383 3.940 -0.448) 5.212 8.564 ( 20.500 15.144 -0.234) 25.488 9.927 ( -17.943 -28.156 0.150) 33.387 10.976 ( -1.933 -0.850 0.069) 2.112 26.512 ( -0.719 3.961 0.182) 4.030 27.138 ( 0.371 -8.171 0.558) 8.198 36.922 ( 0.188 -0.119 0.334) 0.401 ======================= Grid point 45 (20/182) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.577 ( -0.596 1.033 -0.000) 1.192 2.699 ( 0.578 -1.001 0.000) 1.156 3.219 ( 0.921 -1.596 -0.000) 1.842 4.788 ( -0.724 1.254 0.000) 1.448 5.598 ( -9.620 16.663 -0.000) 19.240 6.518 ( -0.506 0.876 -0.000) 1.012 8.957 ( 1.886 -3.267 0.000) 3.772 9.487 ( 6.554 -11.352 -0.000) 13.109 10.955 ( -0.630 1.090 0.000) 1.259 26.527 ( -2.748 4.759 0.000) 5.495 27.095 ( 4.864 -8.424 -0.000) 9.727 36.923 ( 0.178 -0.308 0.000) 0.355 ======================= Grid point 58 (21/182) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.584 ( 2.620 4.538 0.000) 5.240 2.691 ( -1.779 -3.081 0.000) 3.557 3.201 ( -0.607 -1.051 0.000) 1.214 4.801 ( 0.478 0.829 0.000) 0.957 5.789 ( 4.282 7.417 0.000) 8.565 6.525 ( 0.922 1.597 0.000) 1.844 8.884 ( 9.105 15.770 0.000) 18.209 9.391 ( -12.737 -22.062 0.000) 25.475 10.967 ( -0.082 -0.142 0.000) 0.164 26.592 ( 1.743 3.019 0.000) 3.486 26.990 ( -2.845 -4.928 0.000) 5.690 36.919 ( -0.053 -0.091 0.000) 0.105 ======================= Grid point 181 (22/182) ======================= q-point: ( 0.00 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( 0.000 0.000 33.138) 33.138 0.666 ( 0.000 -0.000 33.138) 33.138 0.791 ( 0.000 0.000 39.903) 39.903 4.384 ( 0.000 0.000 -4.036) 4.036 4.384 ( 0.000 -0.000 -4.036) 4.036 5.247 ( 0.000 0.000 -2.469) 2.469 6.693 ( 0.000 0.000 -0.180) 0.180 11.745 ( 0.000 0.000 0.779) 0.779 11.745 ( -0.000 -0.000 0.779) 0.779 26.220 ( 0.000 -0.000 4.335) 4.335 26.220 ( 0.000 0.000 4.335) 4.335 37.971 ( 0.000 0.000 7.413) 7.413 ======================= Grid point 182 (23/182) ======================= q-point: ( 0.08 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.751 ( 25.725 14.853 6.466) 30.401 1.075 ( 21.232 12.258 25.789) 35.582 1.392 ( 32.257 18.624 26.822) 45.900 4.397 ( 2.000 1.154 -4.882) 5.400 4.558 ( 11.608 6.702 -2.956) 13.725 4.965 ( -9.477 -5.472 8.817) 14.053 6.637 ( 0.465 0.269 1.636) 1.722 11.698 ( -3.938 -2.274 0.730) 4.605 12.115 ( 9.042 5.221 -17.057) 19.999 26.227 ( 1.398 0.807 3.044) 3.446 26.688 ( 19.572 11.300 -14.129) 26.653 37.348 ( -22.368 -12.914 35.339) 43.771 ======================= Grid point 183 (24/182) ======================= q-point: ( 0.15 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( 26.514 15.308 0.697) 30.624 1.583 ( 20.489 11.830 18.709) 30.162 2.156 ( 29.891 17.257 11.542) 36.394 4.470 ( 3.873 2.236 -4.981) 6.694 4.742 ( -0.256 -0.148 3.743) 3.754 5.045 ( 18.293 10.562 -1.654) 21.188 6.721 ( 6.432 3.714 -0.125) 7.428 11.564 ( -7.146 -4.126 0.511) 8.268 12.100 ( -7.636 -4.409 -8.552) 12.283 26.282 ( 2.978 1.719 1.709) 3.840 27.025 ( 10.777 6.222 -7.144) 14.349 37.071 ( -4.749 -2.742 21.936) 22.611 ======================= Grid point 184 (25/182) ======================= q-point: ( 0.23 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.973 ( 20.552 11.866 3.193) 23.945 2.025 ( 16.340 9.434 13.154) 23.000 2.754 ( 19.962 11.525 2.458) 23.181 4.567 ( 3.937 2.273 -4.325) 6.274 4.712 ( -1.248 -0.721 -0.090) 1.444 5.577 ( 23.185 13.386 -0.122) 26.772 6.968 ( 15.404 8.893 -0.572) 17.796 11.370 ( -8.826 -5.096 0.314) 10.196 11.812 ( -16.022 -9.250 -4.303) 18.994 26.355 ( 2.845 1.642 1.257) 3.517 27.243 ( 7.708 4.450 -3.360) 9.514 37.020 ( -0.565 -0.326 13.372) 13.387 ======================= Grid point 185 (26/182) ======================= q-point: ( 0.31 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.352 ( 11.098 6.408 8.190) 15.209 2.381 ( 13.626 7.867 3.674) 16.157 3.111 ( 10.370 5.987 -0.215) 11.976 4.647 ( 2.693 1.555 -3.128) 4.411 4.691 ( -0.466 -0.269 -2.120) 2.187 6.043 ( 15.051 8.690 -0.438) 17.385 7.495 ( 28.634 16.532 -0.271) 33.065 11.160 ( -8.486 -4.900 0.231) 9.802 11.353 ( -22.327 -12.890 -2.328) 25.885 26.405 ( 1.204 0.695 1.642) 2.152 27.389 ( 4.379 2.528 -2.133) 5.488 37.015 ( -0.199 -0.115 8.379) 8.383 ======================= Grid point 186 (27/182) ======================= q-point: ( 0.38 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.550 ( 5.557 3.209 3.704) 7.410 2.619 ( 6.381 3.684 1.662) 7.553 3.269 ( 3.354 1.937 -0.245) 3.881 4.689 ( 0.285 0.165 -2.330) 2.353 4.696 ( 1.505 0.869 -1.631) 2.383 6.309 ( 8.112 4.683 -1.139) 9.436 8.268 ( 34.711 20.040 -0.117) 40.081 10.762 ( -27.057 -15.621 -1.143) 31.263 10.982 ( -6.172 -3.563 0.170) 7.129 26.410 ( -0.660 -0.381 1.995) 2.136 27.450 ( 0.849 0.490 -2.469) 2.656 37.001 ( -1.023 -0.590 4.648) 4.796 ======================= Grid point 187 (28/182) ======================= q-point: ( 0.46 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.617 ( 0.079 0.046 -0.062) 0.110 2.691 ( -0.103 -0.060 -1.560) 1.565 3.293 ( -0.856 -0.494 -1.032) 1.429 4.701 ( 0.588 0.339 -1.511) 1.656 4.726 ( 1.228 0.709 -0.059) 1.420 6.451 ( 3.896 2.250 -0.514) 4.528 9.065 ( 29.316 16.926 -0.286) 33.853 10.101 ( -26.020 -15.023 -0.370) 30.048 10.877 ( -2.478 -1.431 -0.032) 2.862 26.382 ( -1.451 -0.838 1.489) 2.242 27.437 ( -1.699 -0.981 -4.174) 4.612 36.968 ( -1.682 -0.971 1.647) 2.546 ======================= Grid point 188 (29/182) ======================= q-point: (-0.46 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.557 ( -5.101 -2.945 -2.711) 6.484 2.622 ( -5.555 -3.207 -4.557) 7.868 3.249 ( -2.462 -1.421 -2.975) 4.115 4.713 ( 0.402 0.232 -0.906) 1.018 4.756 ( 1.168 0.674 1.209) 1.811 6.492 ( -0.646 -0.373 1.267) 1.470 9.095 ( -28.263 -16.318 0.977) 32.650 10.079 ( 25.546 14.749 -1.363) 29.529 10.869 ( 1.815 1.048 -0.399) 2.133 26.352 ( -0.913 -0.527 0.170) 1.068 27.380 ( -2.863 -1.653 -6.667) 7.442 36.928 ( -1.489 -0.860 -0.086) 1.721 ======================= Grid point 189 (30/182) ======================= q-point: (-0.38 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.377 ( -9.978 -5.761 -3.913) 12.168 2.427 ( -10.868 -6.275 -6.500) 14.133 3.188 ( -2.631 -1.519 -4.108) 5.109 4.718 ( -0.005 -0.003 -0.826) 0.826 4.773 ( 0.072 0.042 1.769) 1.771 6.406 ( -6.941 -4.007 3.076) 8.584 8.308 ( -34.602 -19.978 1.539) 39.985 10.740 ( 27.223 15.717 -2.135) 31.507 10.962 ( 5.844 3.374 -0.736) 6.788 26.342 ( 0.034 0.020 -0.983) 0.984 27.306 ( -3.334 -1.925 -8.798) 9.604 36.903 ( -0.509 -0.294 0.370) 0.695 ======================= Grid point 190 (31/182) ======================= q-point: (-0.31 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.084 ( -14.587 -8.422 -3.473) 17.198 2.108 ( -15.878 -9.167 -7.000) 19.625 3.106 ( -4.985 -2.878 -1.971) 6.084 4.716 ( -0.075 -0.043 -0.618) 0.624 4.750 ( -2.170 -1.253 1.465) 2.903 6.131 ( -17.040 -9.838 3.551) 19.993 7.535 ( -28.594 -16.509 1.425) 33.048 11.137 ( 8.559 4.942 -0.797) 9.915 11.335 ( 22.459 12.967 -3.176) 26.127 26.347 ( 0.208 0.120 -0.872) 0.905 27.219 ( -4.098 -2.366 -9.627) 10.727 36.906 ( 0.786 0.454 3.657) 3.768 ======================= Grid point 191 (32/182) ======================= q-point: (-0.23 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.679 ( -19.955 -11.521 -5.500) 23.689 1.687 ( -18.597 -10.737 -1.001) 21.497 2.902 ( -13.358 -7.712 4.885) 16.179 4.670 ( -4.363 -2.519 0.427) 5.056 4.723 ( 0.911 0.526 0.668) 1.246 5.592 ( -26.727 -15.431 1.168) 30.884 7.005 ( -15.923 -9.193 0.931) 18.409 11.352 ( 9.123 5.267 -0.495) 10.546 11.797 ( 16.206 9.356 -4.945) 19.355 26.343 ( -0.723 -0.418 0.743) 1.118 27.105 ( -5.615 -3.242 -9.531) 11.527 36.943 ( 2.374 1.370 10.048) 10.415 ======================= Grid point 192 (33/182) ======================= q-point: (-0.15 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.174 ( -21.916 -12.653 0.044) 25.306 1.213 ( -20.693 -11.947 4.927) 24.397 2.418 ( -27.978 -16.153 15.385) 35.782 4.554 ( -5.109 -2.949 -1.062) 5.994 4.766 ( 2.266 1.308 4.219) 4.964 4.980 ( -21.679 -12.516 -3.488) 25.274 6.739 ( -7.354 -4.246 0.550) 8.510 11.553 ( 7.457 4.305 0.033) 8.610 12.091 ( 7.916 4.570 -8.847) 12.721 26.310 ( -1.938 -1.119 2.968) 3.717 26.942 ( -8.486 -4.899 -10.980) 14.717 37.037 ( 6.370 3.678 20.542) 21.819 ======================= Grid point 193 (34/182) ======================= q-point: (-0.08 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( -14.251 -8.228 17.596) 24.091 0.758 ( -15.229 -8.792 18.920) 25.830 1.597 ( -39.158 -22.608 26.215) 52.265 4.444 ( -3.817 -2.204 -2.661) 5.149 4.533 ( -12.264 -7.081 -5.836) 15.317 4.950 ( 11.247 6.493 9.778) 16.257 6.639 ( -0.771 -0.445 1.726) 1.942 11.694 ( 4.162 2.403 0.530) 4.835 12.113 ( -8.747 -5.050 -16.956) 19.737 26.259 ( -2.164 -1.250 4.431) 5.087 26.651 ( -17.979 -10.380 -15.953) 26.182 37.342 ( 23.045 13.305 35.156) 44.091 ======================= Grid point 195 (35/182) ======================= q-point: ( 0.08 0.08 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( 19.558 15.629 9.320) 26.714 1.289 ( 27.516 19.028 5.163) 33.850 2.113 ( 8.687 36.591 18.419) 41.877 4.490 ( 0.037 6.445 -3.337) 7.258 4.750 ( 1.798 6.272 2.733) 7.074 4.902 ( 8.331 7.318 -0.588) 11.104 6.691 ( 2.559 5.426 0.388) 6.012 11.605 ( -3.334 -6.534 0.381) 7.345 12.134 ( -2.551 -5.039 -10.559) 11.974 26.282 ( 0.278 3.351 2.607) 4.255 26.916 ( 8.715 9.288 -10.374) 16.426 37.097 ( -3.789 -8.617 24.862) 26.584 ======================= Grid point 196 (36/182) ======================= q-point: ( 0.15 0.08 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( 22.198 8.172 10.067) 25.708 1.930 ( 20.048 19.279 1.149) 27.837 2.613 ( 12.609 21.827 7.549) 26.313 4.570 ( 1.171 5.977 -2.665) 6.648 4.748 ( -1.472 1.901 0.397) 2.437 5.344 ( 19.470 18.162 -0.416) 26.629 6.857 ( 8.094 9.805 -0.223) 12.716 11.447 ( -6.258 -6.957 0.224) 9.360 11.927 ( -9.856 -12.589 -5.558) 16.927 26.338 ( 1.847 3.156 1.194) 3.847 27.137 ( 8.321 4.312 -5.312) 10.772 37.013 ( -0.294 -2.569 15.199) 15.418 ======================= Grid point 197 (37/182) ======================= q-point: ( 0.23 0.08 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.045 ( 19.284 3.932 8.641) 21.494 2.379 ( 10.044 15.768 2.488) 18.860 2.989 ( 10.971 9.823 0.273) 14.728 4.634 ( 1.032 2.352 -1.186) 2.829 4.768 ( -2.163 8.022 -2.816) 8.773 5.858 ( 17.497 13.340 0.277) 22.005 7.225 ( 19.429 15.842 -0.203) 25.069 11.251 ( -7.730 -6.288 0.144) 9.965 11.539 ( -16.020 -17.184 -3.056) 23.691 26.398 ( 1.371 2.316 1.073) 2.898 27.300 ( 6.754 0.809 -2.972) 7.423 37.002 ( 0.736 -1.325 9.558) 9.678 ======================= Grid point 198 (38/182) ======================= q-point: ( 0.31 0.08 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.370 ( 13.770 1.601 6.005) 15.107 2.622 ( 3.466 8.790 1.613) 9.586 3.205 ( 6.066 2.897 -1.186) 6.826 4.669 ( 1.041 1.397 -1.214) 2.124 4.815 ( -4.295 11.475 -2.606) 12.526 6.207 ( 10.184 7.254 -0.757) 12.526 7.868 ( 31.007 18.752 0.104) 36.236 10.984 ( -18.399 -19.233 -1.306) 26.648 11.085 ( -9.902 -5.655 -0.164) 11.405 26.426 ( -0.406 1.382 1.622) 2.169 27.389 ( 4.244 -2.518 -2.193) 5.400 36.998 ( 0.187 -1.413 5.710) 5.885 ======================= Grid point 199 (39/182) ======================= q-point: ( 0.38 0.08 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.563 ( 6.361 0.308 2.446) 6.822 2.701 ( -0.229 2.063 -0.584) 2.157 3.279 ( 1.546 -0.898 -0.959) 2.029 4.701 ( 0.554 1.665 -1.441) 2.270 4.848 ( -5.857 12.820 -0.963) 14.128 6.399 ( 5.409 3.946 -1.057) 6.779 8.648 ( 34.415 16.055 -0.050) 37.976 10.361 ( -24.022 -22.563 -0.658) 32.963 10.936 ( -5.057 -1.016 0.150) 5.160 26.415 ( -1.970 1.010 1.781) 2.842 27.403 ( 1.849 -4.879 -2.827) 5.934 36.977 ( -0.772 -1.614 2.615) 3.169 ======================= Grid point 200 (40/182) ======================= q-point: ( 0.46 0.08 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.581 ( -2.727 -3.416 -1.798) 4.726 2.692 ( -1.809 0.640 -1.842) 2.660 3.263 ( -0.976 -2.115 -2.028) 3.089 4.715 ( -0.551 1.032 -1.367) 1.799 4.877 ( -5.824 12.998 0.620) 14.257 6.487 ( 1.447 1.166 0.058) 1.859 9.235 ( 4.948 -4.429 0.281) 6.646 9.840 ( 1.456 -5.992 -0.610) 6.197 10.881 ( -1.363 1.637 -0.077) 2.132 26.387 ( -2.323 1.435 1.005) 2.910 27.366 ( 0.339 -5.565 -4.696) 7.289 36.942 ( -1.222 -1.322 0.389) 1.842 ======================= Grid point 202 (41/182) ======================= q-point: (-0.46 0.08 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.426 ( -7.678 -7.389 -3.265) 11.145 2.627 ( -7.754 2.270 -4.040) 9.034 3.215 ( -2.054 -1.676 -3.868) 4.689 4.707 ( -0.741 -0.055 -0.802) 1.093 4.899 ( -6.006 11.349 1.108) 12.888 6.466 ( -3.564 -2.264 1.845) 4.608 8.682 ( -30.632 -22.001 1.334) 37.737 10.340 ( 31.535 9.853 -1.583) 33.077 10.923 ( 2.851 3.802 -0.444) 4.773 26.369 ( -1.693 2.187 -0.238) 2.776 27.310 ( -0.585 -4.673 -6.937) 8.384 36.913 ( -0.863 -0.445 -0.178) 0.987 ======================= Grid point 203 (42/182) ======================= q-point: (-0.38 0.08 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.167 ( -11.815 -8.895 -2.487) 14.997 2.451 ( -15.718 4.031 -5.908) 17.269 3.154 ( -3.196 -1.726 -3.863) 5.302 4.691 ( -0.369 -1.103 -0.198) 1.180 4.886 ( -6.929 8.251 0.761) 10.801 6.295 ( -11.107 -6.781 3.101) 13.378 7.902 ( -31.501 -18.053 1.555) 36.340 10.968 ( 25.783 6.708 -2.051) 26.720 11.065 ( 9.674 6.064 -1.050) 11.465 26.369 ( -1.154 2.420 -0.875) 2.820 27.250 ( -1.886 -2.932 -8.353) 9.051 36.906 ( 0.008 0.672 1.699) 1.827 ======================= Grid point 204 (43/182) ======================= q-point: (-0.31 0.08 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.829 ( -16.219 -7.466 0.330) 17.857 2.150 ( -23.549 5.698 -6.549) 25.098 3.034 ( -8.233 -3.951 0.289) 9.137 4.671 ( -0.417 -1.728 0.556) 1.863 4.824 ( -7.139 4.624 -0.183) 8.508 5.904 ( -22.419 -10.982 2.586) 25.098 7.256 ( -23.210 -9.925 1.087) 25.266 11.235 ( 9.273 4.175 -0.564) 10.185 11.526 ( 22.906 5.750 -3.652) 23.897 26.369 ( -1.506 1.592 -0.217) 2.203 27.176 ( -4.192 -1.067 -8.433) 9.477 36.927 ( 1.068 1.572 6.320) 6.600 ======================= Grid point 205 (44/182) ======================= q-point: (-0.23 0.08 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( -20.206 -1.496 5.730) 21.055 1.739 ( -29.821 7.866 -5.010) 31.246 2.726 ( -20.374 -8.639 8.737) 23.792 4.616 ( -4.243 -2.260 -0.101) 4.808 4.764 ( -1.781 1.430 0.660) 2.377 5.333 ( -27.705 -7.539 -0.437) 28.715 6.874 ( -12.784 -3.641 0.461) 13.300 11.439 ( 9.207 2.701 -0.148) 9.596 11.919 ( 15.854 2.863 -5.849) 17.139 26.342 ( -2.489 -0.060 1.348) 2.831 27.072 ( -7.451 0.669 -8.240) 11.129 36.980 ( 2.991 1.998 13.783) 14.244 ======================= Grid point 210 (45/182) ======================= q-point: ( 0.15 0.15 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.817 ( 13.797 11.680 6.700) 19.278 2.295 ( 16.968 15.489 -3.832) 23.292 2.964 ( 4.532 11.861 1.502) 12.786 4.646 ( 0.043 1.704 0.339) 1.738 4.867 ( 2.946 8.714 -1.746) 9.363 5.760 ( 10.969 20.971 1.319) 23.703 7.142 ( 9.553 18.353 0.409) 20.694 11.287 ( -4.340 -8.390 -0.145) 9.447 11.586 ( -11.259 -20.221 -3.633) 23.428 26.394 ( 1.945 2.113 0.362) 2.894 27.199 ( 4.995 1.770 -5.439) 7.594 36.966 ( 1.165 -2.004 8.713) 9.016 ======================= Grid point 211 (46/182) ======================= q-point: ( 0.23 0.15 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.160 ( 13.436 6.863 6.044) 16.253 2.628 ( 6.582 8.290 -0.746) 10.611 3.137 ( 5.204 4.567 -2.808) 7.472 4.671 ( 0.785 1.867 -0.487) 2.083 5.014 ( -0.415 14.271 -1.594) 14.365 6.115 ( 9.572 11.478 0.395) 14.950 7.607 ( 19.621 20.830 0.640) 28.623 11.067 ( -13.339 -19.089 -1.291) 23.324 11.166 ( -8.241 -11.022 -0.833) 13.788 26.443 ( 0.891 2.008 0.641) 2.288 27.277 ( 4.183 -2.842 -3.219) 5.995 36.969 ( 1.073 -1.772 5.269) 5.661 ======================= Grid point 212 (47/182) ======================= q-point: ( 0.31 0.15 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.426 ( 10.086 3.638 4.289) 11.548 2.730 ( -0.046 2.123 -0.590) 2.204 3.231 ( 2.729 -0.287 -2.524) 3.728 4.710 ( 0.896 2.425 -1.080) 2.802 5.132 ( -5.378 18.321 -0.888) 19.115 6.343 ( 6.265 5.907 -0.981) 8.666 8.240 ( 28.226 17.042 0.586) 32.977 10.496 ( -19.839 -26.578 -1.008) 33.181 11.013 ( -4.767 -2.354 0.206) 5.320 26.464 ( -1.088 2.320 1.334) 2.888 27.291 ( 3.122 -6.662 -1.996) 7.623 36.963 ( 0.268 -1.873 2.636) 3.245 ======================= Grid point 213 (48/182) ======================= q-point: ( 0.38 0.15 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.573 ( 2.532 0.423 0.903) 2.721 2.713 ( -1.192 -0.094 -0.487) 1.291 3.240 ( 0.604 -2.546 -1.986) 3.285 4.741 ( -0.289 2.024 -1.280) 2.413 5.198 ( -9.257 19.847 -0.159) 21.901 6.468 ( 2.839 2.620 -1.060) 4.006 8.905 ( 27.884 8.303 0.208) 29.095 9.872 ( -17.710 -23.438 -0.217) 29.378 10.936 ( -2.832 0.848 0.296) 2.971 26.457 ( -2.584 3.085 1.463) 4.282 27.263 ( 2.688 -8.281 -2.239) 8.990 36.942 ( -0.435 -1.608 0.595) 1.769 ======================= Grid point 214 (49/182) ======================= q-point: (-0.54 0.15 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.503 ( -6.683 -3.302 -1.548) 7.614 2.719 ( -0.709 1.631 -0.731) 1.923 3.218 ( -0.251 -2.000 -3.088) 3.688 4.739 ( -1.692 1.159 -1.200) 2.376 5.210 ( -11.130 17.745 0.340) 20.950 6.493 ( -1.334 -0.673 0.036) 1.495 8.923 ( -20.182 -20.086 0.987) 28.491 9.858 ( 28.640 3.793 -0.820) 28.902 10.932 ( 0.237 2.821 0.095) 2.832 26.442 ( -2.863 3.698 0.802) 4.746 27.229 ( 2.663 -7.022 -3.697) 8.371 36.920 ( -0.503 -0.711 -0.364) 0.944 ======================= Grid point 215 (50/182) ======================= q-point: (-0.46 0.15 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.311 ( -10.708 -3.052 -0.390) 11.141 2.686 ( -6.003 2.987 -2.779) 7.258 3.187 ( -1.809 -0.774 -4.518) 4.928 4.711 ( -2.075 0.298 -0.786) 2.238 5.162 ( -11.736 12.258 0.369) 16.975 6.397 ( -6.936 -4.210 1.344) 8.225 8.262 ( -28.576 -16.773 1.506) 33.169 10.484 ( 32.929 4.419 -1.538) 33.260 11.002 ( 4.091 3.321 -0.244) 5.275 26.433 ( -2.359 3.439 -0.035) 4.170 27.216 ( 1.922 -3.570 -5.277) 6.655 36.914 ( -0.017 0.571 0.515) 0.769 ======================= Grid point 216 (51/182) ======================= q-point: (-0.38 0.15 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.069 ( -14.212 -0.062 2.445) 14.421 2.553 ( -13.819 5.098 -4.111) 15.293 3.124 ( -4.919 -0.815 -3.471) 6.075 4.677 ( -1.561 -0.388 -0.145) 1.615 5.043 ( -11.435 4.833 -0.326) 12.419 6.151 ( -14.932 -5.840 1.977) 16.155 7.622 ( -27.682 -7.904 1.256) 28.816 11.061 ( 23.096 2.594 -1.549) 23.293 11.157 ( 13.646 2.377 -1.225) 13.906 26.423 ( -2.150 2.193 -0.245) 3.081 27.216 ( -0.395 0.411 -5.872) 5.900 36.931 ( 0.583 1.667 3.620) 4.028 ======================= Grid point 224 (52/182) ======================= q-point: ( 0.23 0.23 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.314 ( 8.274 7.804 3.097) 11.788 2.732 ( 2.637 2.336 -1.237) 3.734 3.190 ( 1.878 0.977 -4.241) 4.740 4.715 ( 1.343 2.293 -0.820) 2.781 5.305 ( 6.739 12.978 -0.342) 14.627 6.325 ( 3.203 8.696 0.029) 9.267 8.069 ( 13.048 23.787 1.269) 27.160 10.532 ( -16.400 -28.997 -1.321) 33.340 11.042 ( -2.081 -4.167 0.039) 4.658 26.482 ( 1.941 1.821 0.496) 2.707 27.197 ( -0.090 -4.455 -2.917) 5.326 36.935 ( 0.739 -1.395 1.715) 2.331 ======================= Grid point 225 (53/182) ======================= q-point: ( 0.31 0.23 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.510 ( 6.199 4.290 2.374) 7.904 2.738 ( -1.649 -0.665 -0.024) 1.779 3.203 ( 0.496 -2.039 -3.089) 3.735 4.760 ( 0.737 2.169 -1.011) 2.504 5.516 ( -1.448 17.411 -0.296) 17.473 6.446 ( 2.925 4.034 -1.461) 5.193 8.570 ( 19.998 15.368 0.880) 25.236 9.925 ( -17.504 -27.924 -0.398) 32.959 10.981 ( -1.827 -0.777 0.452) 2.036 26.525 ( -0.382 3.620 1.089) 3.800 27.135 ( 0.876 -7.870 -0.827) 7.962 36.928 ( 0.134 -1.339 0.252) 1.369 ======================= Grid point 226 (54/182) ======================= q-point: ( 0.38 0.23 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.578 ( -2.757 0.345 -0.100) 2.780 2.716 ( 1.047 0.330 1.783) 2.094 3.188 ( 0.774 -2.162 -3.006) 3.783 4.777 ( -0.886 1.373 -0.996) 1.913 5.595 ( -9.490 16.587 -0.248) 19.112 6.502 ( 0.272 0.694 -1.540) 1.711 8.964 ( 2.425 -2.887 0.607) 3.819 9.487 ( 5.944 -11.404 0.081) 12.861 10.960 ( -0.784 1.185 0.548) 1.523 26.539 ( -2.826 4.446 1.095) 5.381 27.090 ( 3.571 -7.622 -0.526) 8.433 36.917 ( -0.044 -0.770 -0.614) 0.986 ======================= Grid point 228 (55/182) ======================= q-point: (-0.54 0.23 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.469 ( -8.233 0.301 0.837) 8.280 2.745 ( 0.479 0.596 0.099) 0.771 3.191 ( 0.785 -0.411 -3.726) 3.830 4.758 ( -2.284 0.584 -1.000) 2.560 5.519 ( -13.964 9.548 -0.152) 16.917 6.463 ( -4.063 -1.838 -0.762) 4.524 8.579 ( -23.078 -10.400 1.233) 25.343 9.919 ( 32.871 1.720 -0.641) 32.923 10.979 ( 1.427 1.414 0.341) 2.037 26.518 ( -3.435 2.802 0.773) 4.499 27.115 ( 5.193 -3.001 -1.710) 6.237 36.916 ( 0.329 0.277 -0.290) 0.518 ======================= Grid point 239 (56/182) ======================= q-point: ( 0.31 0.31 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.592 ( 2.677 3.176 0.356) 4.169 2.715 ( -1.298 -1.374 2.731) 3.321 3.165 ( -0.570 -1.205 -3.489) 3.735 4.792 ( 0.544 0.892 -0.825) 1.332 5.786 ( 4.276 7.389 -0.316) 8.542 6.504 ( 0.602 1.393 -2.123) 2.609 8.892 ( 8.777 15.580 0.723) 17.897 9.393 ( -12.360 -21.729 0.290) 25.000 10.974 ( -0.014 -0.070 0.693) 0.697 26.599 ( 1.620 2.733 0.642) 3.241 27.000 ( -2.192 -4.224 0.959) 4.854 36.911 ( -0.081 -0.364 -0.869) 0.945 ======================= Grid point 362 (57/182) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.297 ( 0.000 0.000 30.442) 30.442 1.297 ( 0.000 0.000 30.442) 30.442 1.570 ( 0.000 0.000 38.744) 38.744 4.268 ( 0.000 0.000 -7.650) 7.650 4.268 ( 0.000 0.000 -7.650) 7.650 5.161 ( 0.000 -0.000 -6.585) 6.585 6.692 ( 0.000 0.000 0.142) 0.142 11.765 ( 0.000 -0.000 1.211) 1.211 11.765 ( 0.000 -0.000 1.211) 1.211 26.336 ( 0.000 -0.000 7.015) 7.015 26.336 ( 0.000 -0.000 7.015) 7.015 38.169 ( 0.000 0.000 11.943) 11.943 ======================= Grid point 363 (58/182) ======================= q-point: ( 0.08 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( 4.003 2.311 25.233) 25.652 1.596 ( 15.184 8.767 25.811) 31.203 1.969 ( 22.187 12.809 29.738) 39.252 4.270 ( 1.958 1.131 -7.871) 8.190 4.472 ( 14.655 8.461 -5.866) 17.910 5.029 ( -8.501 -4.908 -1.721) 9.966 6.666 ( -0.320 -0.185 1.315) 1.366 11.716 ( -4.179 -2.413 1.022) 4.932 11.892 ( 6.283 3.628 -6.363) 9.650 26.317 ( -0.099 -0.057 5.790) 5.791 26.564 ( 14.335 8.276 -0.443) 16.558 37.893 ( -17.498 -10.103 21.441) 29.461 ======================= Grid point 364 (59/182) ======================= q-point: ( 0.15 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.460 ( 22.071 12.743 7.024) 26.436 1.964 ( 14.943 8.627 18.887) 25.582 2.478 ( 19.265 11.123 17.963) 28.593 4.352 ( 4.707 2.717 -6.722) 8.644 4.793 ( -2.022 -1.168 -0.320) 2.357 4.996 ( 19.904 11.492 -2.010) 23.071 6.727 ( 5.736 3.311 0.707) 6.661 11.575 ( -7.491 -4.325 0.518) 8.665 11.924 ( -4.202 -2.426 -8.220) 9.545 26.335 ( 1.590 0.918 3.552) 3.998 26.891 ( 12.253 7.075 -5.491) 15.177 37.532 ( -11.678 -6.742 22.509) 26.239 ======================= Grid point 365 (60/182) ======================= q-point: ( 0.23 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.994 ( 21.083 12.172 0.655) 24.353 2.280 ( 11.333 6.543 11.978) 17.740 2.859 ( 12.784 7.381 6.358) 16.073 4.476 ( 5.340 3.083 -4.552) 7.665 4.694 ( -3.532 -2.039 -2.038) 4.559 5.588 ( 24.645 14.229 1.524) 28.498 6.966 ( 15.427 8.907 0.325) 17.817 11.374 ( -9.064 -5.233 0.007) 10.466 11.705 ( -13.743 -7.934 -6.016) 16.971 26.385 ( 2.329 1.345 1.720) 3.192 27.138 ( 8.455 4.881 -6.679) 11.829 37.325 ( -6.400 -3.695 16.097) 17.712 ======================= Grid point 366 (61/182) ======================= q-point: ( 0.31 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.412 ( 13.401 7.737 0.057) 15.474 2.496 ( 6.719 3.879 5.864) 9.725 3.098 ( 7.533 4.349 -1.841) 8.891 4.592 ( 4.210 2.431 -2.203) 5.337 4.640 ( -0.997 -0.576 -2.759) 2.989 6.058 ( 14.324 8.270 1.989) 16.660 7.500 ( 29.061 16.778 0.765) 33.566 11.160 ( -8.557 -4.940 -0.260) 9.884 11.289 ( -20.896 -12.065 -3.935) 24.448 26.433 ( 1.426 0.823 1.104) 1.982 27.292 ( 4.416 2.549 -7.231) 8.848 37.200 ( -4.575 -2.641 9.574) 10.935 ======================= Grid point 367 (62/182) ======================= q-point: ( 0.38 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.600 ( 2.066 1.193 1.100) 2.627 2.620 ( 4.266 2.463 -1.223) 5.076 3.223 ( 2.991 1.727 -4.686) 5.821 4.641 ( 0.922 0.532 -2.149) 2.399 4.675 ( 2.846 1.643 -0.339) 3.303 6.306 ( 7.570 4.371 0.772) 8.775 8.277 ( 34.542 19.943 0.949) 39.897 10.726 ( -26.024 -15.025 -2.339) 30.141 10.981 ( -6.206 -3.583 -0.286) 7.171 26.445 ( -0.480 -0.277 1.388) 1.494 27.346 ( 0.224 0.130 -7.640) 7.644 37.096 ( -4.264 -2.462 4.557) 6.709 ======================= Grid point 368 (63/182) ======================= q-point: ( 0.46 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.597 ( -2.212 -1.277 -1.927) 3.199 2.636 ( -2.399 -1.385 -3.725) 4.642 3.239 ( -1.507 -0.870 -4.469) 4.796 4.671 ( 1.247 0.720 -1.324) 1.956 4.734 ( 2.211 1.277 0.811) 2.679 6.447 ( 4.478 2.586 0.139) 5.173 9.067 ( 29.150 16.830 0.422) 33.662 10.086 ( -25.578 -14.768 -1.182) 29.559 10.874 ( -2.635 -1.521 -0.287) 3.056 26.414 ( -1.935 -1.117 1.595) 2.745 27.310 ( -3.012 -1.739 -8.250) 8.953 37.000 ( -3.597 -2.077 1.500) 4.416 ======================= Grid point 369 (64/182) ======================= q-point: (-0.46 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.499 ( -5.928 -3.423 -2.949) 7.454 2.524 ( -6.787 -3.918 -5.002) 9.297 3.170 ( -3.794 -2.191 -4.948) 6.609 4.692 ( 0.482 0.278 -1.117) 1.248 4.781 ( 1.600 0.924 1.230) 2.219 6.513 ( 0.746 0.431 0.814) 1.185 9.113 ( -27.573 -15.919 0.754) 31.847 10.049 ( 24.774 14.303 -1.541) 28.648 10.861 ( 1.551 0.895 -0.435) 1.843 26.365 ( -1.882 -1.086 1.099) 2.435 27.218 ( -4.418 -2.551 -9.237) 10.552 36.936 ( -1.527 -0.881 0.841) 1.953 ======================= Grid point 370 (65/182) ======================= q-point: (-0.38 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.316 ( -10.675 -6.163 -4.190) 13.019 2.319 ( -9.191 -5.306 -1.813) 10.767 3.085 ( -2.935 -1.695 -6.224) 7.087 4.695 ( -0.067 -0.039 -1.325) 1.327 4.800 ( -0.184 -0.107 0.901) 0.926 6.462 ( -5.637 -3.255 2.349) 6.920 8.337 ( -34.347 -19.830 1.390) 39.685 10.689 ( 26.227 15.142 -2.810) 30.414 10.948 ( 5.675 3.277 -0.649) 6.585 26.335 ( -0.532 -0.307 0.265) 0.669 27.112 ( -4.301 -2.483 -10.168) 11.316 36.938 ( 1.816 1.048 2.950) 3.619 ======================= Grid point 371 (66/182) ======================= q-point: (-0.31 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.021 ( -13.908 -8.030 -1.115) 16.099 2.065 ( -11.978 -6.915 1.641) 13.928 3.031 ( -2.034 -1.174 -5.673) 6.140 4.697 ( 0.420 0.243 -1.223) 1.316 4.762 ( -3.110 -1.795 -0.216) 3.597 6.206 ( -16.957 -9.790 3.830) 19.952 7.562 ( -29.065 -16.781 1.208) 33.584 11.122 ( 8.685 5.014 -0.660) 10.050 11.257 ( 21.143 12.207 -4.384) 24.804 26.340 ( 0.857 0.495 0.158) 1.003 27.014 ( -4.022 -2.322 -10.283) 11.283 37.026 ( 5.572 3.217 7.852) 10.151 ======================= Grid point 372 (67/182) ======================= q-point: (-0.23 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.672 ( -14.873 -8.587 5.358) 17.990 1.758 ( -13.590 -7.846 7.754) 17.503 2.950 ( -5.865 -3.386 -0.445) 6.787 4.654 ( -5.797 -3.347 -2.041) 6.998 4.727 ( 2.402 1.387 -0.510) 2.820 5.636 ( -29.619 -17.100 3.276) 34.357 7.021 ( -16.285 -9.402 0.606) 18.814 11.344 ( 9.551 5.514 -0.296) 11.032 11.681 ( 14.166 8.179 -6.278) 17.521 26.366 ( 1.098 0.634 1.533) 1.989 26.910 ( -5.143 -2.969 -9.296) 11.031 37.203 ( 9.366 5.407 14.960) 18.459 ======================= Grid point 373 (68/182) ======================= q-point: (-0.15 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.352 ( -10.933 -6.312 17.025) 21.195 1.443 ( -12.014 -6.936 16.852) 21.828 2.689 ( -17.272 -9.972 11.122) 22.836 4.501 ( -6.706 -3.872 -4.239) 8.828 4.800 ( -1.832 -1.058 -1.985) 2.901 4.946 ( -19.760 -11.408 0.785) 22.830 6.751 ( -7.083 -4.089 0.775) 8.215 11.557 ( 7.989 4.613 0.343) 9.232 11.912 ( 4.791 2.766 -8.192) 9.885 26.382 ( 0.085 0.049 4.031) 4.033 26.751 ( -8.589 -4.959 -7.233) 12.275 37.480 ( 14.303 8.258 22.107) 27.595 ======================= Grid point 374 (69/182) ======================= q-point: (-0.08 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( 0.919 0.531 30.366) 30.384 1.239 ( -3.862 -2.230 26.975) 27.342 2.120 ( -28.923 -16.699 25.773) 42.186 4.355 ( -5.208 -3.007 -6.288) 8.701 4.402 ( -13.301 -7.679 -7.363) 17.032 5.029 ( 8.573 4.949 -1.255) 9.978 6.669 ( -0.095 -0.055 1.334) 1.339 11.709 ( 4.538 2.620 0.946) 5.324 11.893 ( -5.958 -3.440 -6.235) 9.285 26.368 ( -1.140 -0.658 6.312) 6.448 26.500 ( -11.514 -6.648 -1.229) 13.352 37.885 ( 18.483 10.671 21.408) 30.229 ======================= Grid point 376 (70/182) ======================= q-point: ( 0.08 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( 11.202 14.238 13.993) 22.892 1.624 ( 23.564 2.796 22.295) 32.560 2.482 ( 4.886 25.257 17.502) 31.115 4.395 ( -1.151 9.413 -6.011) 11.228 4.744 ( 11.576 16.163 -3.407) 20.171 4.906 ( -0.537 -2.436 0.369) 2.522 6.703 ( 1.951 4.786 0.941) 5.253 11.615 ( -3.373 -7.067 0.601) 7.854 11.935 ( -0.696 -1.857 -8.445) 8.675 26.351 ( -1.432 2.024 4.189) 4.867 26.754 ( 10.798 8.885 -5.244) 14.934 37.595 ( -7.221 -15.577 23.362) 28.992 ======================= Grid point 377 (71/182) ======================= q-point: ( 0.15 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.742 ( 19.874 13.023 4.316) 24.150 2.070 ( 20.120 6.040 12.900) 24.652 2.784 ( 6.437 13.344 7.884) 16.783 4.501 ( 0.993 10.436 -4.062) 11.242 4.743 ( -3.709 -1.884 -1.565) 4.445 5.344 ( 21.049 20.912 0.935) 29.686 6.859 ( 7.751 9.948 0.444) 12.619 11.451 ( -6.352 -7.359 0.136) 9.722 11.796 ( -7.709 -10.407 -6.920) 14.684 26.371 ( 1.102 1.990 2.063) 3.071 27.011 ( 10.137 4.227 -6.614) 12.820 37.362 ( -4.745 -8.967 18.364) 20.980 ======================= Grid point 378 (72/182) ======================= q-point: ( 0.23 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.180 ( 17.287 5.759 4.061) 18.668 2.435 ( 11.142 9.182 4.440) 15.105 2.996 ( 7.393 4.539 -0.527) 8.691 4.612 ( 0.491 5.754 -0.981) 5.858 4.700 ( -2.633 6.566 -3.914) 8.085 5.883 ( 16.953 13.743 2.388) 21.954 7.229 ( 19.580 16.528 0.664) 25.632 11.250 ( -7.793 -6.529 -0.221) 10.169 11.458 ( -14.439 -15.889 -4.721) 21.983 26.419 ( 1.677 1.755 0.962) 2.611 27.197 ( 7.627 0.817 -6.918) 10.329 37.223 ( -2.860 -5.952 11.782) 13.507 ======================= Grid point 379 (73/182) ======================= q-point: ( 0.31 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.464 ( 10.691 1.076 3.066) 11.174 2.635 ( 2.583 5.907 0.035) 6.447 3.149 ( 6.432 0.914 -4.679) 8.006 4.639 ( 0.249 1.435 -1.746) 2.274 4.770 ( -3.135 13.366 -1.581) 13.819 6.212 ( 9.148 6.668 1.283) 11.393 7.881 ( 30.882 19.222 1.175) 36.394 10.943 ( -18.813 -19.706 -2.731) 27.380 11.078 ( -8.364 -4.298 -0.474) 9.416 26.454 ( 0.238 1.288 1.079) 1.697 27.296 ( 4.090 -2.049 -6.912) 8.288 37.121 ( -2.630 -4.745 6.227) 8.259 ======================= Grid point 380 (74/182) ======================= q-point: ( 0.38 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.584 ( 2.390 -0.888 -0.446) 2.588 2.673 ( -1.338 1.425 -1.983) 2.785 3.226 ( 1.980 -1.221 -4.483) 5.050 4.665 ( 0.539 1.834 -1.811) 2.633 4.841 ( -4.519 13.650 0.224) 14.381 6.388 ( 5.457 3.541 0.021) 6.505 8.657 ( 33.833 16.130 0.876) 37.491 10.338 ( -23.237 -21.928 -1.578) 31.989 10.936 ( -5.170 -0.821 -0.123) 5.236 26.450 ( -1.909 0.986 1.611) 2.686 27.303 ( 0.476 -4.064 -6.974) 8.085 37.028 ( -2.755 -3.823 2.350) 5.266 ======================= Grid point 381 (75/182) ======================= q-point: ( 0.46 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.534 ( -4.384 -3.710 -2.793) 6.386 2.642 ( -4.322 1.692 -3.050) 5.553 3.200 ( -2.087 -2.703 -4.347) 5.528 4.687 ( 0.018 1.112 -1.256) 1.677 4.891 ( -5.136 12.865 0.818) 13.876 6.487 ( 2.760 1.117 -0.070) 2.978 9.243 ( 5.862 -3.722 0.518) 6.963 9.824 ( 0.411 -6.250 -0.983) 6.341 10.879 ( -1.740 1.832 -0.135) 2.531 26.414 ( -3.159 1.283 1.594) 3.764 27.241 ( -2.026 -4.576 -7.549) 9.057 36.952 ( -1.890 -2.289 0.564) 3.022 ======================= Grid point 383 (76/182) ======================= q-point: (-0.46 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.377 ( -7.888 -4.916 -1.579) 9.428 2.542 ( -9.793 2.972 -4.248) 11.081 3.119 ( -3.239 -2.528 -5.652) 6.987 4.689 ( -0.309 0.013 -0.906) 0.957 4.916 ( -5.940 10.693 0.579) 12.246 6.496 ( -1.691 -2.288 1.077) 3.042 8.708 ( -30.141 -21.574 1.229) 37.087 10.304 ( 30.504 9.662 -1.957) 32.057 10.914 ( 2.384 3.955 -0.361) 4.632 26.375 ( -2.807 2.081 0.831) 3.592 27.151 ( -3.064 -3.441 -8.579) 9.738 36.925 ( 0.422 -0.020 1.290) 1.357 ======================= Grid point 384 (77/182) ======================= q-point: (-0.38 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.157 ( -11.289 -4.259 1.491) 12.158 2.351 ( -15.739 4.340 -3.602) 16.719 3.050 ( -1.972 -1.632 -6.536) 7.020 4.681 ( -0.053 -0.711 -0.748) 1.033 4.891 ( -7.393 7.154 -0.301) 10.292 6.355 ( -9.658 -7.089 2.758) 12.293 7.934 ( -31.715 -18.023 1.576) 36.512 10.915 ( 26.512 7.150 -3.114) 27.636 11.046 ( 7.431 5.554 -0.833) 9.315 26.362 ( -1.479 2.628 0.105) 3.017 27.068 ( -3.502 -1.268 -9.348) 10.063 36.973 ( 3.650 2.397 4.733) 6.440 ======================= Grid point 385 (78/182) ======================= q-point: (-0.31 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.894 ( -14.789 -1.340 5.490) 15.832 2.077 ( -20.254 5.721 0.326) 21.049 2.999 ( -2.792 -1.885 -4.053) 5.270 4.675 ( 0.238 -1.190 -0.140) 1.221 4.802 ( -7.942 3.151 -2.047) 8.786 5.969 ( -23.049 -11.880 3.820) 26.210 7.277 ( -23.837 -10.267 0.962) 25.972 11.224 ( 9.462 4.506 -0.473) 10.490 11.436 ( 21.090 5.366 -5.042) 22.338 26.371 ( -0.428 2.015 0.440) 2.107 26.995 ( -4.805 0.998 -9.127) 10.362 37.103 ( 7.104 4.111 10.623) 13.424 ======================= Grid point 386 (79/182) ======================= q-point: (-0.23 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.602 ( -18.566 2.071 8.109) 20.366 1.784 ( -19.901 9.906 10.798) 24.714 2.861 ( -10.367 -4.912 4.092) 12.180 4.591 ( -7.749 -3.403 -2.468) 8.816 4.762 ( 2.359 0.882 -1.281) 2.826 5.344 ( -31.554 -8.648 1.895) 32.773 6.884 ( -12.895 -3.988 0.549) 13.509 11.437 ( 9.633 3.044 -0.001) 10.103 11.785 ( 13.008 2.445 -7.008) 14.976 26.377 ( -0.390 -0.022 2.083) 2.119 26.903 ( -8.105 2.823 -7.838) 11.623 37.310 ( 11.184 4.402 17.898) 21.560 ======================= Grid point 391 (80/182) ======================= q-point: ( 0.15 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.966 ( 14.287 9.310 6.945) 18.413 2.261 ( 18.731 11.379 2.130) 22.020 2.965 ( 1.805 4.775 -1.944) 5.463 4.651 ( -0.631 1.691 0.006) 1.805 4.815 ( 2.205 10.143 -3.497) 10.953 5.804 ( 10.447 22.143 3.152) 24.685 7.154 ( 9.505 19.171 0.807) 21.413 11.283 ( -4.211 -8.681 -0.219) 9.651 11.494 ( -10.023 -18.600 -5.221) 21.764 26.404 ( 1.874 1.156 0.611) 2.285 27.066 ( 7.259 1.337 -7.396) 10.449 37.182 ( -1.036 -8.218 12.147) 14.702 ======================= Grid point 392 (81/182) ======================= q-point: ( 0.23 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.280 ( 12.401 4.808 5.409) 14.358 2.610 ( 8.377 6.780 -0.368) 10.784 3.050 ( 4.816 1.479 -5.920) 7.773 4.655 ( -0.113 1.509 -1.121) 1.883 4.979 ( -0.228 16.107 -1.831) 16.212 6.138 ( 7.929 10.838 1.907) 13.563 7.629 ( 19.570 21.667 1.504) 29.235 11.025 ( -14.527 -21.576 -2.872) 26.168 11.149 ( -5.781 -7.413 -0.766) 9.431 26.455 ( 1.701 1.767 0.487) 2.501 27.179 ( 5.675 -2.255 -6.303) 8.776 37.094 ( -0.832 -6.239 6.820) 9.281 ======================= Grid point 393 (82/182) ======================= q-point: ( 0.31 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.497 ( 7.505 2.108 2.422) 8.163 2.710 ( -0.381 1.954 -1.258) 2.354 3.151 ( 4.684 -0.607 -5.242) 7.056 4.681 ( 0.458 2.498 -1.700) 3.056 5.117 ( -4.879 19.154 -0.578) 19.774 6.332 ( 5.394 4.915 -0.085) 7.298 8.262 ( 27.608 17.390 1.563) 32.666 10.466 ( -19.025 -25.767 -1.901) 32.086 11.015 ( -4.597 -1.994 0.079) 5.011 26.490 ( -0.292 2.329 1.253) 2.661 27.219 ( 3.104 -4.982 -5.015) 7.721 37.018 ( -1.251 -4.926 2.734) 5.772 ======================= Grid point 394 (83/182) ======================= q-point: ( 0.38 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.567 ( -1.069 -0.626 -1.406) 1.874 2.706 ( -1.205 2.204 -0.375) 2.540 3.181 ( 0.881 -3.019 -3.892) 5.004 4.710 ( -0.295 2.352 -1.557) 2.836 5.197 ( -8.604 19.696 0.035) 21.493 6.445 ( 3.469 1.816 -1.171) 4.087 8.916 ( 27.267 8.490 0.885) 28.572 9.863 ( -17.310 -22.778 -0.696) 28.618 10.943 ( -3.030 1.235 0.348) 3.290 26.491 ( -2.596 2.998 1.841) 4.372 27.195 ( 0.855 -5.990 -4.365) 7.460 36.951 ( -1.219 -3.326 0.305) 3.555 ======================= Grid point 395 (84/182) ======================= q-point: (-0.54 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.480 ( -6.562 -1.094 -0.863) 6.708 2.695 ( -3.818 3.113 -1.550) 5.164 3.138 ( -1.657 -2.962 -4.755) 5.842 4.714 ( -1.415 1.342 -1.159) 2.269 5.215 ( -10.669 17.101 0.137) 20.157 6.486 ( 0.437 -1.369 -0.796) 1.642 8.945 ( -19.539 -19.517 1.085) 27.638 9.840 ( 27.526 3.869 -0.907) 27.812 10.935 ( -0.279 3.153 0.269) 3.176 26.466 ( -3.716 3.577 1.555) 5.387 27.141 ( -0.360 -4.590 -4.896) 6.720 36.916 ( 0.071 -1.068 -0.063) 1.073 ======================= Grid point 396 (85/182) ======================= q-point: (-0.46 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.329 ( -9.653 0.396 1.969) 9.860 2.627 ( -8.499 4.756 -2.832) 10.143 3.075 ( -2.567 -1.459 -6.604) 7.234 4.693 ( -1.574 0.249 -0.905) 1.832 5.163 ( -11.854 11.498 -0.251) 16.516 6.418 ( -4.825 -5.010 0.694) 6.990 8.296 ( -28.393 -16.511 1.808) 32.895 10.447 ( 31.773 4.461 -2.142) 32.156 10.999 ( 3.480 3.585 -0.102) 4.997 26.439 ( -3.308 3.554 0.661) 4.900 27.098 ( -0.983 -1.144 -6.229) 6.409 36.939 ( 2.471 1.432 1.929) 3.447 ======================= Grid point 397 (86/182) ======================= q-point: (-0.38 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.152 ( -12.262 3.485 5.218) 13.774 2.482 ( -14.904 7.468 -2.317) 16.831 3.024 ( -2.060 -0.534 -6.562) 6.898 4.669 ( -0.789 -0.532 -0.638) 1.145 5.025 ( -12.422 3.833 -1.359) 13.071 6.196 ( -13.445 -6.806 2.536) 15.282 7.652 ( -28.310 -8.160 1.673) 29.510 11.015 ( 26.026 2.761 -3.008) 26.344 11.134 ( 9.023 2.569 -0.929) 9.428 26.422 ( -2.316 2.612 0.100) 3.493 27.081 ( -2.166 2.823 -7.313) 8.133 37.033 ( 5.168 3.206 6.209) 8.692 ======================= Grid point 405 (87/182) ======================= q-point: ( 0.23 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.386 ( 8.475 5.334 3.628) 10.650 2.706 ( 4.184 2.937 -1.078) 5.224 3.077 ( 3.094 1.223 -6.809) 7.578 4.694 ( 0.884 2.124 -1.233) 2.610 5.294 ( 6.652 13.582 -0.756) 15.142 6.327 ( 1.398 7.380 0.148) 7.513 8.103 ( 12.808 24.015 2.027) 27.293 10.497 ( -15.633 -28.072 -2.104) 32.200 11.043 ( -1.637 -3.754 0.095) 4.096 26.494 ( 2.712 2.115 0.687) 3.507 27.121 ( 2.329 -2.856 -4.404) 5.743 36.979 ( -0.178 -4.633 2.527) 5.280 ======================= Grid point 406 (88/182) ======================= q-point: ( 0.31 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.545 ( 4.169 2.372 0.736) 4.853 2.747 ( -0.611 2.168 0.893) 2.423 3.122 ( 1.909 -2.204 -4.712) 5.541 4.734 ( 0.615 2.459 -1.383) 2.887 5.508 ( -1.365 17.443 -0.483) 17.503 6.411 ( 2.346 2.741 -1.984) 4.118 8.596 ( 19.285 15.345 1.633) 24.699 9.913 ( -16.781 -26.997 -0.744) 31.796 10.993 ( -1.670 -0.354 0.654) 1.828 26.551 ( 0.175 3.421 1.388) 3.696 27.109 ( 1.290 -5.193 -1.646) 5.598 36.931 ( -0.510 -3.291 -0.003) 3.331 ======================= Grid point 407 (89/182) ======================= q-point: ( 0.38 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.568 ( -2.835 0.763 -0.959) 3.088 2.762 ( -1.035 2.808 2.453) 3.870 3.111 ( 0.769 -3.258 -4.338) 5.479 4.754 ( -0.975 1.692 -1.193) 2.288 5.589 ( -9.294 16.365 -0.396) 18.824 6.459 ( 1.289 -0.399 -2.689) 3.009 8.980 ( 2.659 -2.599 0.991) 3.848 9.490 ( 5.323 -10.952 0.180) 12.179 10.975 ( -1.034 1.511 0.862) 2.023 26.566 ( -2.666 3.816 1.533) 4.901 27.078 ( 1.457 -4.772 -0.594) 5.024 36.900 ( 0.101 -1.547 -1.025) 1.859 ======================= Grid point 409 (90/182) ======================= q-point: (-0.54 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.492 ( -6.665 2.065 1.080) 7.060 2.750 ( -2.698 1.601 0.555) 3.186 3.096 ( -0.373 -0.617 -5.526) 5.572 4.735 ( -2.284 0.597 -1.155) 2.628 5.513 ( -13.818 9.252 -0.415) 16.634 6.437 ( -2.147 -2.745 -1.768) 3.907 8.609 ( -22.578 -10.199 1.722) 24.834 9.904 ( 31.647 1.876 -0.835) 31.714 10.989 ( 0.882 1.626 0.611) 1.948 26.539 ( -3.851 2.665 1.205) 4.836 27.077 ( 1.937 -1.010 -1.922) 2.909 36.911 ( 1.870 0.517 -0.211) 1.952 ======================= Grid point 420 (91/182) ======================= q-point: ( 0.31 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.587 ( 1.529 1.461 -0.825) 2.270 2.794 ( 0.732 1.746 4.746) 5.110 3.075 ( -0.648 -1.717 -5.228) 5.541 4.773 ( 0.621 1.065 -1.050) 1.619 5.778 ( 4.283 7.403 -0.450) 8.565 6.445 ( 0.027 0.599 -3.663) 3.711 8.911 ( 8.266 14.892 1.151) 17.071 9.402 ( -11.654 -20.683 0.539) 23.746 10.993 ( 0.118 0.132 1.088) 1.102 26.615 ( 1.337 2.145 0.908) 2.686 27.026 ( -0.961 -2.304 1.696) 3.018 36.887 ( -0.340 -0.952 -1.429) 1.750 ======================= Grid point 543 (92/182) ======================= q-point: ( 0.00 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.854 ( 0.000 0.000 25.564) 25.564 1.854 ( 0.000 -0.000 25.564) 25.564 2.306 ( 0.000 0.000 35.236) 35.236 4.090 ( 0.000 -0.000 -9.994) 9.994 4.090 ( 0.000 -0.000 -9.994) 9.994 4.979 ( 0.000 0.000 -11.787) 11.787 6.701 ( 0.000 -0.000 0.713) 0.713 11.789 ( 0.000 0.000 1.152) 1.152 11.789 ( 0.000 -0.000 1.152) 1.152 26.480 ( 0.000 0.000 7.013) 7.013 26.480 ( -0.000 0.000 7.013) 7.013 38.412 ( 0.000 0.000 11.878) 11.878 ======================= Grid point 544 (93/182) ======================= q-point: ( 0.08 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.635 ( -5.139 -2.967 27.592) 28.223 2.064 ( 9.981 5.762 20.965) 23.923 2.525 ( 12.645 7.301 25.574) 29.449 4.097 ( 2.913 1.682 -9.151) 9.749 4.336 ( 17.506 10.107 -7.352) 21.509 4.922 ( -4.130 -2.384 -8.647) 9.875 6.692 ( 0.105 0.061 1.389) 1.395 11.736 ( -4.539 -2.620 0.903) 5.318 11.818 ( 1.384 0.799 -1.948) 2.520 26.441 ( -1.651 -0.953 6.322) 6.604 26.601 ( 8.025 4.633 3.052) 9.756 38.246 ( -12.319 -7.112 14.731) 20.478 ======================= Grid point 545 (94/182) ======================= q-point: ( 0.15 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.706 ( 10.428 6.020 16.911) 20.760 2.295 ( 8.857 5.114 13.822) 17.194 2.790 ( 8.873 5.123 12.319) 16.022 4.219 ( 6.894 3.980 -6.324) 10.167 4.709 ( 0.716 0.413 -6.698) 6.748 4.991 ( 22.313 12.882 0.667) 25.774 6.748 ( 5.248 3.030 1.372) 6.213 11.583 ( -8.015 -4.628 0.324) 9.261 11.793 ( -4.405 -2.543 -5.043) 7.163 26.413 ( -0.521 -0.301 4.042) 4.087 26.811 ( 8.796 5.078 -3.003) 10.592 37.916 ( -13.997 -8.081 15.932) 22.695 ======================= Grid point 546 (95/182) ======================= q-point: ( 0.23 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.050 ( 16.560 9.561 5.574) 19.918 2.471 ( 5.774 3.334 6.696) 9.450 2.941 ( 4.113 2.375 0.796) 4.815 4.400 ( 7.777 4.490 -2.840) 9.419 4.636 ( -3.050 -1.761 -3.315) 4.837 5.642 ( 26.279 15.172 3.802) 30.582 6.980 ( 15.434 8.911 1.035) 17.852 11.371 ( -9.469 -5.467 -0.299) 10.937 11.592 ( -12.450 -7.188 -5.129) 15.264 26.418 ( 0.881 0.509 1.535) 1.842 26.998 ( 6.699 3.867 -7.189) 10.560 37.611 ( -11.487 -6.632 12.118) 17.966 ======================= Grid point 547 (96/182) ======================= q-point: ( 0.31 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.411 ( 12.265 7.081 0.519) 14.172 2.568 ( 2.472 1.427 1.247) 3.115 3.011 ( 2.459 1.420 -7.333) 7.863 4.568 ( 6.034 3.484 -0.180) 6.970 4.596 ( -0.261 -0.151 -1.386) 1.418 6.118 ( 13.461 7.772 3.918) 16.030 7.522 ( 29.548 17.060 1.449) 34.150 11.150 ( -8.679 -5.011 -0.656) 10.043 11.208 ( -19.552 -11.288 -3.977) 22.924 26.446 ( 1.161 0.670 0.156) 1.349 27.122 ( 3.659 2.113 -9.389) 10.296 37.366 ( -9.236 -5.332 6.769) 12.631 ======================= Grid point 548 (97/182) ======================= q-point: ( 0.38 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.582 ( 2.089 1.206 -2.357) 3.372 2.590 ( -0.576 -0.332 -2.047) 2.152 3.083 ( 3.310 1.911 -9.111) 9.880 4.615 ( 1.541 0.890 -0.479) 1.843 4.684 ( 3.817 2.204 1.168) 4.560 6.337 ( 6.293 3.633 2.322) 7.628 8.303 ( 34.273 19.788 1.581) 39.607 10.675 ( -24.879 -14.364 -2.644) 28.849 10.972 ( -6.128 -3.538 -0.645) 7.105 26.462 ( -0.020 -0.011 0.261) 0.262 27.168 ( 0.133 0.077 -9.845) 9.846 37.169 ( -7.356 -4.247 2.589) 8.880 ======================= Grid point 549 (98/182) ======================= q-point: ( 0.46 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.545 ( -3.118 -1.800 -3.178) 4.802 2.553 ( -3.609 -2.084 -4.499) 6.133 3.126 ( -0.381 -0.220 -6.506) 6.521 4.654 ( 1.399 0.808 -0.403) 1.666 4.757 ( 2.449 1.414 1.391) 3.151 6.455 ( 3.925 2.266 0.677) 4.582 9.080 ( 28.584 16.503 0.914) 33.019 10.058 ( -24.888 -14.369 -1.513) 28.778 10.867 ( -2.577 -1.488 -0.444) 3.008 26.441 ( -1.631 -0.942 1.099) 2.181 27.132 ( -2.966 -1.713 -9.176) 9.794 37.023 ( -4.674 -2.698 0.729) 5.446 ======================= Grid point 550 (99/182) ======================= q-point: (-0.46 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.437 ( -5.883 -3.396 -3.570) 7.674 2.447 ( -5.036 -2.907 -2.177) 6.209 3.064 ( -4.361 -2.518 -5.380) 7.369 4.673 ( 0.237 0.137 -0.748) 0.797 4.802 ( 1.269 0.733 0.855) 1.696 6.521 ( 1.295 0.748 0.009) 1.495 9.124 ( -27.162 -15.682 0.320) 31.365 10.022 ( 24.041 13.880 -1.115) 27.783 10.853 ( 1.480 0.854 -0.310) 1.736 26.393 ( -2.174 -1.255 1.608) 2.981 27.039 ( -4.522 -2.611 -8.249) 9.763 36.959 ( -0.444 -0.256 1.392) 1.484 ======================= Grid point 551 (100/182) ======================= q-point: (-0.38 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.276 ( -7.716 -4.455 0.239) 8.913 2.309 ( -6.477 -3.739 0.884) 7.531 2.953 ( -4.168 -2.407 -6.763) 8.301 4.670 ( -0.295 -0.170 -1.172) 1.221 4.807 ( -1.049 -0.606 -0.200) 1.228 6.493 ( -4.323 -2.496 0.729) 5.044 8.360 ( -34.050 -19.659 0.808) 39.326 10.637 ( 24.995 14.431 -2.333) 28.956 10.938 ( 5.598 3.232 -0.311) 6.471 26.352 ( -0.991 -0.572 1.410) 1.816 26.932 ( -4.273 -2.467 -7.506) 8.982 37.011 ( 4.941 2.853 4.241) 7.109 ======================= Grid point 552 (101/182) ======================= q-point: (-0.31 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.075 ( -8.837 -5.102 6.473) 12.084 2.143 ( -7.385 -4.264 5.887) 10.362 2.890 ( -1.085 -0.626 -8.293) 8.387 4.669 ( 0.437 0.252 -1.534) 1.614 4.742 ( -4.558 -2.631 -1.794) 5.560 6.272 ( -15.561 -8.984 2.606) 18.157 7.581 ( -29.626 -17.105 0.659) 34.216 11.112 ( 8.820 5.092 -0.269) 10.188 11.174 ( 19.829 11.448 -3.752) 23.202 26.353 ( 1.120 0.647 1.127) 1.715 26.842 ( -3.321 -1.918 -6.654) 7.680 37.194 ( 10.277 5.934 8.625) 14.671 ======================= Grid point 553 (102/182) ======================= q-point: (-0.23 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.880 ( -6.891 -3.978 14.833) 16.832 1.966 ( -7.177 -4.144 12.559) 15.046 2.883 ( -0.254 -0.146 -6.199) 6.206 4.593 ( -7.724 -4.459 -3.996) 9.773 4.698 ( 2.052 1.185 -2.355) 3.341 5.712 ( -30.627 -17.682 3.993) 35.590 7.029 ( -16.295 -9.408 0.265) 18.818 11.341 ( 9.963 5.752 0.015) 11.504 11.567 ( 12.998 7.504 -4.913) 15.793 26.400 ( 2.539 1.466 1.738) 3.409 26.765 ( -3.415 -1.972 -4.985) 6.356 37.491 ( 14.471 8.355 13.464) 21.459 ======================= Grid point 554 (103/182) ======================= q-point: (-0.15 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.775 ( -1.481 -0.855 23.992) 24.053 1.819 ( -4.779 -2.759 19.864) 20.616 2.830 ( -5.327 -3.075 2.797) 6.757 4.392 ( -8.723 -5.036 -6.574) 12.028 4.727 ( -5.865 -3.386 -4.325) 8.035 4.971 ( -22.543 -13.015 0.928) 26.046 6.769 ( -6.435 -3.715 1.002) 7.498 11.566 ( 8.509 4.912 0.511) 9.838 11.783 ( 5.063 2.923 -4.872) 7.611 26.459 ( 2.185 1.262 3.560) 4.364 26.666 ( -5.069 -2.927 -1.669) 6.086 37.866 ( 16.583 9.574 16.529) 25.295 ======================= Grid point 555 (104/182) ======================= q-point: (-0.08 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.763 ( 0.578 0.334 25.197) 25.206 1.816 ( 4.407 2.545 28.708) 29.155 2.584 ( -15.135 -8.738 20.409) 26.869 4.202 ( -6.744 -3.893 -8.871) 11.804 4.257 ( -16.869 -9.739 -6.620) 20.573 4.926 ( 3.725 2.150 -8.671) 9.679 6.695 ( -0.460 -0.266 1.345) 1.446 11.728 ( 4.894 2.826 0.980) 5.736 11.820 ( -1.168 -0.674 -1.926) 2.351 26.492 ( 0.412 0.238 5.786) 5.806 26.536 ( -5.056 -2.919 3.683) 6.902 38.238 ( 13.239 7.644 14.831) 21.300 ======================= Grid point 557 (105/182) ======================= q-point: ( 0.08 0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.660 ( 0.444 4.985 22.089) 22.649 2.061 ( 17.172 -1.462 20.695) 26.931 2.763 ( 2.977 9.924 10.194) 14.536 4.265 ( -0.745 12.288 -6.810) 14.069 4.652 ( 11.129 16.579 -4.990) 20.582 4.886 ( 2.853 4.638 -2.596) 6.032 6.727 ( 1.739 4.216 1.358) 4.758 11.627 ( -3.656 -7.554 0.583) 8.412 11.809 ( -1.491 -3.023 -4.495) 5.619 26.438 ( -2.528 -0.158 4.406) 5.082 26.700 ( 8.396 4.672 -0.893) 9.650 37.989 ( -7.625 -16.124 16.396) 24.228 ======================= Grid point 558 (106/182) ======================= q-point: ( 0.15 0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.877 ( 12.992 9.778 10.152) 19.170 2.335 ( 13.012 1.112 12.135) 17.827 2.881 ( 3.437 1.982 1.396) 4.206 4.420 ( 2.245 13.853 -3.965) 14.583 4.680 ( -3.549 -1.738 -4.228) 5.787 5.388 ( 22.324 23.569 3.245) 32.625 6.874 ( 7.648 9.735 1.004) 12.420 11.452 ( -6.729 -7.710 -0.001) 10.234 11.673 ( -6.926 -9.556 -5.310) 12.942 26.415 ( -0.106 0.211 2.253) 2.265 26.892 ( 8.431 2.717 -5.320) 10.333 37.690 ( -8.301 -13.003 14.081) 20.887 ======================= Grid point 559 (107/182) ======================= q-point: ( 0.23 0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.235 ( 14.697 7.625 2.933) 16.815 2.533 ( 6.142 3.720 4.064) 8.251 2.943 ( 4.126 -1.781 -5.083) 6.784 4.592 ( 0.647 8.077 -1.586) 8.257 4.631 ( -1.145 6.356 -2.072) 6.783 5.950 ( 16.595 13.694 4.151) 21.912 7.249 ( 19.972 17.083 1.230) 26.310 11.242 ( -8.181 -6.870 -0.558) 10.698 11.366 ( -13.082 -14.555 -4.375) 20.053 26.434 ( 1.236 0.988 0.513) 1.663 27.046 ( 6.471 0.885 -7.974) 10.307 37.434 ( -7.067 -10.038 9.034) 15.242 ======================= Grid point 560 (108/182) ======================= q-point: ( 0.31 0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.492 ( 7.863 1.561 0.313) 8.022 2.625 ( 0.172 3.187 -1.438) 3.500 3.019 ( 5.441 0.331 -8.307) 9.936 4.607 ( 0.312 1.491 -1.154) 1.911 4.759 ( -1.406 14.065 0.361) 14.139 6.254 ( 8.003 5.372 2.837) 10.048 7.911 ( 30.834 19.578 1.746) 36.567 10.884 ( -18.370 -19.216 -3.050) 26.758 11.067 ( -7.740 -3.590 -0.663) 8.558 26.466 ( 0.601 1.437 0.109) 1.562 27.135 ( 3.262 -0.677 -8.856) 9.462 37.227 ( -5.947 -7.809 4.155) 10.659 ======================= Grid point 561 (109/182) ======================= q-point: ( 0.38 0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.548 ( -0.648 -1.754 -2.925) 3.472 2.627 ( -2.366 2.056 -2.693) 4.133 3.108 ( 2.658 0.440 -7.053) 7.550 4.640 ( 1.078 1.829 -0.568) 2.197 4.853 ( -3.709 13.398 0.972) 13.936 6.399 ( 4.778 2.225 1.005) 5.366 8.680 ( 33.114 16.019 1.396) 36.812 10.303 ( -22.379 -21.095 -1.883) 30.812 10.931 ( -5.202 -0.405 -0.355) 5.229 26.475 ( -1.452 1.451 0.781) 2.196 27.146 ( -0.444 -1.884 -8.383) 8.603 37.063 ( -4.446 -5.614 1.111) 7.247 ======================= Grid point 562 (110/182) ======================= q-point: ( 0.46 0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.478 ( -4.146 -2.239 -2.745) 5.453 2.578 ( -6.029 2.779 -3.266) 7.399 3.101 ( -2.306 -2.173 -5.315) 6.187 4.670 ( 0.316 1.105 -0.417) 1.222 4.907 ( -5.011 12.193 0.727) 13.203 6.484 ( 3.201 0.335 -0.237) 3.228 9.254 ( 5.634 -3.647 0.587) 6.737 9.804 ( 0.261 -5.902 -0.976) 5.988 10.876 ( -1.969 2.216 -0.147) 2.968 26.446 ( -3.278 1.470 1.510) 3.897 27.088 ( -3.365 -2.274 -7.445) 8.481 36.963 ( -1.586 -2.817 0.485) 3.269 ======================= Grid point 564 (111/182) ======================= q-point: (-0.46 0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.364 ( -6.378 -1.557 0.133) 6.567 2.473 ( -9.317 3.792 -2.285) 10.315 3.003 ( -4.586 -3.216 -5.721) 8.006 4.674 ( -0.503 0.136 -0.645) 0.829 4.922 ( -6.270 9.819 -0.012) 11.650 6.506 ( -0.226 -2.437 -0.118) 2.451 8.728 ( -29.722 -20.975 0.738) 36.385 10.268 ( 29.252 9.295 -1.546) 30.732 10.909 ( 2.028 4.191 -0.138) 4.658 26.400 ( -3.421 1.851 1.523) 4.177 26.994 ( -4.567 -1.487 -6.815) 8.337 36.960 ( 2.837 0.552 2.181) 3.621 ======================= Grid point 565 (112/182) ======================= q-point: (-0.38 0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.214 ( -9.270 -0.686 3.807) 10.045 2.330 ( -11.620 5.135 1.849) 12.838 2.906 ( -2.472 -2.096 -7.719) 8.372 4.663 ( -0.257 -0.405 -1.011) 1.119 4.876 ( -8.330 6.053 -1.202) 10.367 6.397 ( -7.710 -6.733 1.377) 10.328 7.961 ( -32.015 -17.743 1.085) 36.619 10.854 ( 25.830 7.046 -2.844) 26.925 11.034 ( 6.498 5.364 -0.336) 8.432 26.373 ( -1.751 2.301 1.015) 3.064 26.906 ( -4.392 0.248 -6.527) 7.871 37.079 ( 8.007 3.735 5.713) 10.522 ======================= Grid point 566 (113/182) ======================= q-point: (-0.31 0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.021 ( -11.688 -0.005 7.575) 13.928 2.180 ( -11.948 7.462 9.160) 16.803 2.877 ( 0.310 -0.507 -7.962) 7.984 4.662 ( 0.436 -0.748 -1.330) 1.587 4.748 ( -9.846 1.669 -3.130) 10.465 6.045 ( -22.113 -11.661 3.574) 25.253 7.293 ( -24.622 -10.234 0.605) 26.671 11.217 ( 9.845 4.694 -0.245) 10.909 11.341 ( 19.423 4.911 -4.251) 20.481 26.385 ( 0.491 1.949 0.962) 2.228 26.842 ( -4.395 2.184 -5.941) 7.705 37.316 ( 12.794 5.671 10.319) 17.388 ======================= Grid point 567 (114/182) ======================= q-point: (-0.23 0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.815 ( -10.439 -0.605 13.896) 17.391 2.076 ( -10.424 11.857 16.379) 22.749 2.873 ( -1.487 -0.571 -2.930) 3.335 4.521 ( -11.336 -3.673 -4.487) 12.733 4.710 ( 2.713 -0.400 -3.598) 4.524 5.404 ( -34.040 -9.576 3.702) 35.554 6.896 ( -12.659 -3.755 0.643) 13.220 11.439 ( 10.122 3.186 0.146) 10.612 11.662 ( 11.970 2.185 -5.196) 13.231 26.420 ( 1.746 0.143 2.163) 2.783 26.783 ( -5.986 3.749 -4.250) 8.243 37.639 ( 16.478 5.353 14.663) 22.698 ======================= Grid point 572 (115/182) ======================= q-point: ( 0.15 0.15 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.079 ( 11.778 9.265 5.753) 16.052 2.386 ( 14.291 4.023 8.671) 17.193 2.879 ( 0.722 -1.139 -6.586) 6.723 4.639 ( -1.233 1.025 -1.580) 2.251 4.741 ( 3.341 12.936 -3.354) 13.775 5.879 ( 10.006 22.126 4.140) 24.633 7.173 ( 9.966 19.738 0.957) 22.132 11.279 ( -4.400 -8.937 -0.219) 9.964 11.394 ( -9.123 -17.188 -4.594) 19.995 26.418 ( 1.358 0.140 0.728) 1.548 26.928 ( 7.091 1.006 -6.252) 9.506 37.411 ( -4.079 -13.403 10.387) 17.440 ======================= Grid point 573 (116/182) ======================= q-point: ( 0.23 0.15 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.357 ( 10.173 4.621 2.657) 11.484 2.623 ( 5.624 4.199 1.032) 7.094 2.912 ( 5.165 -0.235 -7.614) 9.204 4.628 ( -0.569 1.561 -1.469) 2.218 4.948 ( 1.044 17.087 -1.141) 17.156 6.186 ( 6.693 9.142 2.779) 11.666 7.663 ( 19.844 22.322 1.786) 29.921 10.962 ( -14.386 -21.722 -3.196) 26.249 11.136 ( -4.918 -5.782 -0.515) 7.608 26.461 ( 1.994 1.733 0.129) 2.645 27.045 ( 5.573 -0.572 -6.771) 8.788 37.219 ( -3.797 -10.347 5.489) 12.313 ======================= Grid point 574 (117/182) ======================= q-point: ( 0.31 0.15 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.515 ( 3.977 1.002 -0.375) 4.118 2.680 ( -0.840 2.786 -1.892) 3.471 3.037 ( 5.946 0.923 -5.989) 8.490 4.652 ( 0.506 2.695 -1.066) 2.942 5.110 ( -3.951 19.038 -0.111) 19.444 6.339 ( 4.441 2.859 0.769) 5.338 8.297 ( 27.077 17.520 1.889) 32.306 10.426 ( -18.182 -24.663 -2.069) 30.710 11.016 ( -4.490 -1.400 -0.072) 4.704 26.509 ( 0.403 2.743 0.564) 2.829 27.107 ( 2.560 -1.685 -5.918) 6.664 37.063 ( -3.229 -7.660 1.679) 8.481 ======================= Grid point 575 (118/182) ======================= q-point: ( 0.38 0.15 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.527 ( -2.208 -0.061 -2.372) 3.241 2.691 ( -2.436 4.218 -1.215) 5.020 3.094 ( 0.850 -1.830 -4.599) 5.022 4.687 ( 0.054 2.529 -0.668) 2.617 5.199 ( -8.070 19.061 0.149) 20.700 6.424 ( 3.557 0.090 -0.931) 3.678 8.937 ( 26.415 8.399 1.189) 27.743 9.846 ( -16.801 -21.762 -0.885) 27.507 10.949 ( -3.180 1.837 0.261) 3.682 26.523 ( -2.257 3.184 1.319) 4.119 27.103 ( -0.721 -2.068 -4.608) 5.102 36.953 ( -1.645 -4.746 -0.141) 5.025 ======================= Grid point 576 (119/182) ======================= q-point: (-0.54 0.15 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.465 ( -4.910 0.886 -0.741) 5.044 2.664 ( -6.031 5.279 -1.389) 8.134 3.042 ( -3.152 -3.194 -4.589) 6.418 4.697 ( -1.212 1.302 -0.522) 1.854 5.216 ( -10.588 16.417 -0.079) 19.536 6.464 ( 1.825 -2.367 -1.379) 3.292 8.964 ( -19.145 -18.827 0.820) 26.863 9.825 ( 26.365 3.917 -0.638) 26.662 10.941 ( -0.731 3.585 0.336) 3.674 26.498 ( -4.099 3.298 1.516) 5.475 27.050 ( -2.934 -1.184 -4.001) 5.101 36.917 ( 1.513 -1.411 0.224) 2.081 ======================= Grid point 577 (120/182) ======================= q-point: (-0.46 0.15 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.372 ( -7.242 2.128 2.007) 7.811 2.591 ( -8.918 6.805 -0.434) 11.226 2.942 ( -4.174 -2.304 -6.415) 7.993 4.677 ( -1.551 0.014 -0.765) 1.730 5.153 ( -12.380 10.902 -0.688) 16.510 6.423 ( -2.563 -5.224 -0.196) 5.822 8.329 ( -28.243 -15.893 1.463) 32.441 10.405 ( 30.338 4.300 -1.894) 30.700 10.999 ( 2.900 3.796 0.093) 4.778 26.456 ( -4.000 3.122 0.973) 5.167 26.988 ( -3.622 1.037 -4.572) 5.924 36.985 ( 5.845 1.775 2.493) 6.598 ======================= Grid point 578 (121/182) ======================= q-point: (-0.38 0.15 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.247 ( -10.281 3.747 4.127) 11.695 2.490 ( -11.395 8.886 3.210) 14.802 2.874 ( -1.227 -0.579 -8.326) 8.436 4.651 ( -0.611 -0.851 -1.188) 1.584 4.993 ( -13.811 3.367 -1.739) 14.321 6.245 ( -11.134 -6.597 2.173) 13.122 7.684 ( -29.046 -7.960 1.509) 30.155 10.951 ( 26.074 2.641 -3.133) 26.394 11.122 ( 7.178 2.655 -0.369) 7.662 26.427 ( -2.410 2.422 0.393) 3.439 26.948 ( -3.633 3.751 -5.714) 7.741 37.159 ( 10.230 3.689 6.131) 12.484 ======================= Grid point 586 (122/182) ======================= q-point: ( 0.23 0.23 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.439 ( 6.579 3.482 1.639) 7.622 2.695 ( 3.977 3.226 -0.298) 5.129 2.942 ( 5.065 2.551 -6.217) 8.415 4.670 ( 0.562 2.354 -1.085) 2.652 5.277 ( 6.957 14.062 -0.860) 15.712 6.330 ( 0.137 5.010 0.219) 5.017 8.144 ( 12.865 24.012 1.997) 27.315 10.454 ( -14.870 -26.799 -2.070) 30.719 11.045 ( -1.310 -3.198 0.132) 3.459 26.506 ( 3.112 2.611 0.483) 4.091 27.036 ( 3.818 -0.109 -3.978) 5.515 37.027 ( -2.039 -7.849 2.250) 8.416 ======================= Grid point 587 (123/182) ======================= q-point: ( 0.31 0.23 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.539 ( 1.739 1.309 -1.086) 2.432 2.760 ( -0.019 4.989 -0.054) 4.990 3.036 ( 3.366 -1.287 -3.587) 5.085 4.711 ( 0.640 2.801 -0.879) 3.005 5.498 ( -1.102 17.363 -0.484) 17.405 6.373 ( 1.741 0.490 -1.804) 2.554 8.630 ( 18.663 15.093 1.724) 24.064 9.897 ( -16.046 -25.708 -0.784) 30.314 11.006 ( -1.536 0.230 0.601) 1.666 26.575 ( 0.702 3.380 0.932) 3.576 27.076 ( 1.445 -1.162 -1.578) 2.435 36.928 ( -1.449 -5.155 -0.300) 5.363 ======================= Grid point 588 (124/182) ======================= q-point: ( 0.38 0.23 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.543 ( -2.205 1.328 -1.422) 2.941 2.795 ( -2.775 5.493 0.522) 6.176 3.035 ( 0.168 -3.581 -2.865) 4.589 4.735 ( -0.899 1.861 -0.652) 2.167 5.581 ( -9.141 16.137 -0.379) 18.550 6.402 ( 2.174 -1.999 -2.888) 4.131 9.000 ( 2.538 -2.536 0.999) 3.724 9.494 ( 4.908 -10.149 0.229) 11.276 10.992 ( -1.274 1.928 0.832) 2.456 26.594 ( -2.366 3.166 1.166) 4.121 27.069 ( -0.626 -1.031 -0.205) 1.224 36.879 ( 0.548 -2.325 -1.063) 2.615 ======================= Grid point 590 (125/182) ======================= q-point: (-0.54 0.23 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.502 ( -4.311 2.287 -0.126) 4.881 2.764 ( -5.280 3.032 0.437) 6.104 2.993 ( -2.284 -0.566 -4.268) 4.874 4.716 ( -2.363 0.401 -0.740) 2.508 5.504 ( -13.902 8.991 -0.520) 16.564 6.397 ( 0.049 -3.277 -2.113) 3.900 8.642 ( -22.068 -9.704 1.557) 24.157 9.889 ( 30.139 1.876 -0.689) 30.205 11.001 ( 0.306 1.803 0.643) 1.939 26.561 ( -4.113 2.274 0.980) 4.801 27.045 ( -1.605 0.788 -1.169) 2.136 36.908 ( 3.954 0.401 -0.094) 3.975 ======================= Grid point 601 (126/182) ======================= q-point: ( 0.31 0.31 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.565 ( 0.933 0.941 -1.305) 1.860 2.870 ( 2.218 4.841 1.499) 5.532 2.986 ( -0.803 -3.031 -2.352) 3.920 4.755 ( 0.666 1.226 -0.660) 1.543 5.770 ( 4.368 7.568 -0.374) 8.746 6.368 ( -0.655 -0.601 -3.888) 3.988 8.934 ( 7.767 13.981 1.123) 16.033 9.414 ( -10.882 -19.317 0.608) 22.180 11.014 ( 0.258 0.374 1.046) 1.141 26.632 ( 1.135 1.731 0.769) 2.208 27.063 ( 0.232 -0.172 1.850) 1.873 36.858 ( -0.719 -1.610 -1.456) 2.287 ======================= Grid point 724 (127/182) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.281 ( 0.000 0.000 16.581) 16.581 2.281 ( 0.000 -0.000 16.581) 16.581 2.924 ( 0.000 0.000 25.627) 25.627 3.896 ( 0.000 0.000 -8.707) 8.707 3.896 ( 0.000 -0.000 -8.707) 8.707 4.717 ( 0.000 0.000 -13.366) 13.366 6.716 ( 0.000 -0.000 0.718) 0.718 11.808 ( 0.000 0.000 0.684) 0.684 11.808 ( 0.000 0.000 0.684) 0.684 26.595 ( 0.000 -0.000 4.333) 4.333 26.595 ( -0.000 0.000 4.333) 4.333 38.608 ( 0.000 0.000 7.310) 7.310 ======================= Grid point 725 (128/182) ======================= q-point: ( 0.08 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.132 ( -6.018 -3.474 21.522) 22.616 2.389 ( 4.440 2.563 10.832) 11.984 2.929 ( 0.361 0.208 13.764) 13.770 3.936 ( 5.293 3.056 -6.086) 8.625 4.218 ( 22.159 12.793 -3.400) 25.811 4.715 ( 0.394 0.228 -11.154) 11.164 6.718 ( 0.560 0.324 1.051) 1.234 11.750 ( -4.880 -2.817 0.461) 5.654 11.797 ( -1.263 -0.729 -0.482) 1.536 26.551 ( -2.665 -1.539 4.434) 5.397 26.654 ( 3.848 2.222 1.833) 4.807 38.473 ( -10.616 -6.129 7.996) 14.635 ======================= Grid point 726 (129/182) ======================= q-point: ( 0.15 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.072 ( 1.725 0.996 18.668) 18.774 2.478 ( 2.919 1.685 3.992) 5.225 2.921 ( -1.349 -0.779 0.159) 1.566 4.127 ( 10.019 5.784 -2.292) 11.794 4.594 ( 1.888 1.090 -3.703) 4.297 4.997 ( 29.047 16.770 -0.188) 33.541 6.775 ( 5.030 2.904 1.231) 5.937 11.587 ( -8.517 -4.917 0.015) 9.834 11.721 ( -5.662 -3.269 -2.343) 6.945 26.485 ( -2.543 -1.468 2.983) 4.185 26.759 ( 4.631 2.674 -2.447) 5.881 38.153 ( -15.246 -8.802 7.854) 19.277 ======================= Grid point 727 (130/182) ======================= q-point: ( 0.23 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.211 ( 9.231 5.330 10.210) 14.760 2.528 ( 1.331 0.769 -1.049) 1.861 2.867 ( -2.912 -1.681 -8.356) 9.007 4.376 ( 10.142 5.855 0.527) 11.723 4.587 ( -0.599 -0.346 -1.169) 1.358 5.722 ( 27.636 15.956 3.878) 32.146 7.002 ( 15.435 8.911 1.151) 17.860 11.363 ( -9.890 -5.710 -0.489) 11.430 11.510 ( -12.212 -7.051 -3.039) 14.425 26.442 ( -0.943 -0.544 0.763) 1.329 26.863 ( 3.913 2.259 -6.289) 7.744 37.786 ( -15.012 -8.667 5.347) 18.140 ======================= Grid point 728 (131/182) ======================= q-point: ( 0.31 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.448 ( 8.601 4.966 3.322) 10.473 2.543 ( -0.077 -0.044 -3.688) 3.689 2.812 ( -0.462 -0.267 -12.327) 12.339 4.585 ( 7.220 4.169 1.897) 8.551 4.588 ( 0.750 0.433 0.469) 0.985 6.202 ( 12.645 7.301 4.224) 15.200 7.552 ( 29.950 17.291 1.471) 34.614 11.136 ( -8.812 -5.088 -0.803) 10.207 11.140 ( -18.750 -10.825 -2.735) 21.822 26.439 ( 0.511 0.295 -0.851) 1.036 26.941 ( 2.596 1.499 -8.471) 8.986 37.455 ( -12.645 -7.301 2.007) 14.739 ======================= Grid point 729 (132/182) ======================= q-point: ( 0.38 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.525 ( -1.376 -0.794 -4.269) 4.555 2.528 ( -1.241 -0.716 -3.400) 3.690 2.898 ( 6.296 3.635 -8.418) 11.123 4.618 ( 1.564 0.903 0.605) 1.904 4.717 ( 3.979 2.297 2.069) 5.039 6.392 ( 4.791 2.766 3.023) 6.304 8.334 ( 33.990 19.624 1.516) 39.278 10.628 ( -24.005 -13.860 -2.025) 27.793 10.957 ( -5.968 -3.446 -0.759) 6.933 26.454 ( 0.544 0.314 -0.963) 1.150 26.981 ( 0.677 0.391 -8.463) 8.499 37.193 ( -9.176 -5.297 -0.172) 10.596 ======================= Grid point 730 (133/182) ======================= q-point: ( 0.46 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.466 ( -3.187 -1.840 -4.086) 5.499 2.481 ( -2.303 -1.330 -3.102) 4.086 3.008 ( 1.858 1.073 -4.863) 5.316 4.652 ( 1.045 0.604 0.116) 1.213 4.785 ( 1.904 1.099 1.352) 2.581 6.473 ( 2.464 1.423 1.050) 3.033 9.100 ( 27.905 16.111 0.974) 32.236 10.030 ( -24.185 -13.963 -1.277) 27.956 10.858 ( -2.319 -1.339 -0.426) 2.712 26.454 ( -0.662 -0.382 0.183) 0.786 26.971 ( -1.545 -0.892 -6.628) 6.864 37.027 ( -4.510 -2.604 -0.263) 5.214 ======================= Grid point 731 (134/182) ======================= q-point: (-0.46 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.391 ( -2.999 -1.732 -0.957) 3.593 2.420 ( -2.744 -1.584 -0.446) 3.199 2.975 ( -4.280 -2.471 -3.188) 5.881 4.662 ( -0.163 -0.094 -0.414) 0.455 4.812 ( 0.342 0.198 0.129) 0.416 6.514 ( 0.775 0.447 -0.736) 1.159 9.125 ( -27.102 -15.648 -0.189) 31.296 10.007 ( 23.642 13.650 -0.299) 27.302 10.849 ( 1.635 0.944 -0.054) 1.889 26.424 ( -1.684 -0.972 1.496) 2.454 26.913 ( -3.112 -1.797 -4.112) 5.461 36.988 ( 1.350 0.779 1.469) 2.142 ======================= Grid point 732 (135/182) ======================= q-point: (-0.38 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.325 ( -2.609 -1.506 4.519) 5.431 2.352 ( -2.925 -1.689 3.341) 4.750 2.836 ( -6.401 -3.696 -4.515) 8.662 4.650 ( -0.681 -0.393 -0.914) 1.206 4.793 ( -2.231 -1.288 -1.281) 2.878 6.488 ( -3.553 -2.051 -1.189) 4.271 8.368 ( -33.836 -19.536 -0.014) 39.071 10.603 ( 24.032 13.875 -0.973) 27.766 10.936 ( 5.640 3.256 0.158) 6.515 26.387 ( -1.167 -0.674 2.005) 2.416 26.834 ( -3.266 -1.885 -2.061) 4.297 37.096 ( 7.698 4.445 4.090) 9.785 ======================= Grid point 733 (136/182) ======================= q-point: (-0.31 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.262 ( -2.665 -1.539 11.924) 12.315 2.283 ( -2.846 -1.643 7.820) 8.483 2.719 ( -2.618 -1.512 -8.485) 9.007 4.638 ( -0.180 -0.104 -1.606) 1.619 4.695 ( -6.100 -3.522 -2.846) 7.597 6.299 ( -13.737 -7.931 0.049) 15.862 7.587 ( -30.033 -17.339 -0.094) 34.679 11.112 ( 8.906 5.142 0.230) 10.286 11.118 ( 18.934 10.931 -1.801) 21.937 26.382 ( 0.897 0.518 1.654) 1.951 26.766 ( -2.408 -1.390 -0.858) 2.909 37.348 ( 13.308 7.683 6.680) 16.755 ======================= Grid point 734 (137/182) ======================= q-point: (-0.23 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.212 ( -1.028 -0.593 17.339) 17.379 2.221 ( -2.166 -1.250 12.496) 12.744 2.722 ( 2.437 1.407 -9.339) 9.753 4.504 ( -9.680 -5.589 -4.735) 12.140 4.643 ( 0.517 0.298 -2.969) 3.028 5.774 ( -30.131 -17.396 1.893) 34.844 7.031 ( -15.957 -9.213 -0.171) 18.426 11.344 ( 10.199 5.888 0.316) 11.781 11.494 ( 12.604 7.277 -2.376) 14.747 26.430 ( 3.053 1.763 1.270) 3.748 26.717 ( -1.882 -1.087 0.030) 2.173 37.713 ( 16.858 9.733 8.596) 21.280 ======================= Grid point 735 (138/182) ======================= q-point: (-0.15 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.187 ( -0.545 -0.315 16.541) 16.553 2.227 ( 2.192 1.266 19.446) 19.610 2.808 ( 4.221 2.437 -3.843) 6.207 4.254 ( -10.778 -6.223 -6.908) 14.234 4.643 ( -2.383 -1.376 -4.040) 4.888 4.980 ( -32.170 -18.574 0.271) 37.148 6.787 ( -5.693 -3.287 0.669) 6.608 11.576 ( 8.819 5.092 0.488) 10.195 11.716 ( 6.089 3.516 -2.098) 7.338 26.513 ( 3.566 2.059 1.725) 4.464 26.668 ( -2.288 -1.321 1.498) 3.037 38.122 ( 16.823 9.713 9.197) 21.493 ======================= Grid point 736 (139/182) ======================= q-point: (-0.08 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.203 ( 2.002 1.156 18.462) 18.606 2.293 ( 2.377 1.373 17.596) 17.809 2.897 ( 2.730 1.576 10.891) 11.338 4.022 ( -8.101 -4.677 -8.686) 12.765 4.178 ( -23.873 -13.783 -0.613) 27.573 4.715 ( -0.179 -0.103 -11.453) 11.455 6.719 ( -0.757 -0.437 0.977) 1.311 11.745 ( 5.098 2.943 0.660) 5.923 11.798 ( 1.367 0.789 -0.549) 1.672 26.582 ( 1.900 1.097 3.052) 3.759 26.613 ( -1.974 -1.139 3.600) 4.261 38.468 ( 11.167 6.447 8.201) 15.281 ======================= Grid point 738 (140/182) ======================= q-point: ( 0.08 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.094 ( -3.815 -0.183 20.308) 20.664 2.390 ( 7.743 -1.312 10.949) 13.474 2.873 ( 1.543 -5.027 1.366) 5.433 4.138 ( 1.917 13.488 -5.527) 14.702 4.580 ( 5.056 11.982 -1.710) 13.117 4.813 ( 12.386 18.909 -4.132) 22.979 6.752 ( 1.800 3.781 1.052) 4.318 11.637 ( -4.074 -7.812 0.353) 8.817 11.748 ( -2.561 -4.646 -1.869) 5.625 26.515 ( -2.844 -2.293 3.043) 4.754 26.696 ( 4.706 1.926 0.111) 5.087 38.237 ( -8.067 -15.727 8.595) 19.655 ======================= Grid point 739 (141/182) ======================= q-point: ( 0.15 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.127 ( 5.165 4.039 14.112) 15.561 2.497 ( 4.186 0.812 3.022) 5.227 2.839 ( 1.037 -5.935 -5.077) 7.879 4.354 ( 5.103 14.320 -2.300) 15.375 4.609 ( -1.468 0.713 -2.326) 2.841 5.454 ( 23.809 25.454 2.935) 34.977 6.894 ( 7.731 9.311 0.957) 12.140 11.451 ( -7.247 -7.880 -0.140) 10.707 11.592 ( -7.128 -9.598 -2.836) 12.287 26.454 ( -1.465 -1.437 1.596) 2.599 26.802 ( 4.934 1.516 -3.833) 6.429 37.901 ( -11.016 -14.844 7.026) 19.775 ======================= Grid point 740 (142/182) ======================= q-point: ( 0.23 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.325 ( 9.918 5.183 6.318) 12.851 2.554 ( 0.639 1.928 -2.587) 3.289 2.800 ( 0.759 -3.312 -8.831) 9.462 4.557 ( 2.237 5.833 -0.876) 6.308 4.627 ( 1.103 9.196 0.827) 9.299 6.034 ( 16.574 13.033 3.966) 21.454 7.274 ( 20.461 17.370 1.200) 26.866 11.229 ( -9.029 -7.717 -0.774) 11.902 11.295 ( -12.103 -13.038 -2.618) 17.981 26.438 ( 0.171 0.294 -0.151) 0.372 26.897 ( 4.019 1.302 -6.699) 7.920 37.563 ( -10.627 -12.393 3.798) 16.761 ======================= Grid point 741 (143/182) ======================= q-point: ( 0.31 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.493 ( 3.255 0.060 -0.445) 3.286 2.570 ( -0.475 2.299 -3.717) 4.396 2.840 ( 4.378 3.468 -9.056) 10.640 4.600 ( 1.274 1.397 0.423) 1.937 4.777 ( -0.329 13.393 1.391) 13.469 6.316 ( 7.177 3.788 3.251) 8.743 7.945 ( 30.862 19.702 1.573) 36.648 10.830 ( -17.882 -18.569 -2.211) 25.874 11.053 ( -7.607 -3.139 -0.719) 8.261 26.458 ( 0.554 1.705 -0.934) 2.021 26.967 ( 2.135 1.233 -7.660) 8.047 37.277 ( -8.582 -9.519 0.819) 12.842 ======================= Grid point 742 (144/182) ======================= q-point: ( 0.38 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.480 ( -1.766 -1.254 -3.640) 4.236 2.568 ( -3.420 3.220 -3.198) 5.683 2.972 ( 4.200 3.021 -6.008) 7.928 4.641 ( 1.244 1.596 0.446) 2.072 4.876 ( -3.438 12.480 1.211) 13.001 6.426 ( 3.703 0.498 1.663) 4.090 8.708 ( 32.525 15.787 1.300) 36.177 10.268 ( -21.730 -20.347 -1.506) 29.808 10.923 ( -5.136 0.078 -0.455) 5.157 26.479 ( -0.735 2.134 -0.375) 2.288 26.993 ( -0.572 0.955 -6.639) 6.732 37.070 ( -5.219 -6.322 -0.459) 8.211 ======================= Grid point 743 (145/182) ======================= q-point: ( 0.46 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.431 ( -2.752 -0.200 -1.776) 3.281 2.522 ( -5.753 4.294 -2.159) 7.497 3.008 ( -1.476 -1.011 -3.578) 4.000 4.667 ( 0.011 1.036 0.031) 1.036 4.919 ( -5.335 11.293 0.437) 12.497 6.479 ( 2.610 -0.882 -0.217) 2.763 9.264 ( 4.487 -4.148 0.392) 6.123 9.788 ( 1.028 -5.106 -0.599) 5.243 10.873 ( -1.957 2.645 -0.097) 3.292 26.469 ( -2.585 1.845 0.840) 3.285 26.966 ( -3.202 0.551 -4.498) 5.548 36.970 ( -0.425 -2.704 0.261) 2.749 ======================= Grid point 745 (146/182) ======================= q-point: (-0.46 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.377 ( -3.667 0.426 1.138) 3.863 2.462 ( -6.276 5.356 1.121) 8.326 2.911 ( -5.980 -3.524 -3.131) 7.614 4.663 ( -1.036 0.124 -0.504) 1.159 4.916 ( -7.017 9.107 -0.610) 11.513 6.492 ( 0.251 -2.636 -1.217) 2.914 8.735 ( -29.514 -20.445 0.032) 35.904 10.247 ( 28.308 8.909 -0.565) 29.682 10.909 ( 1.924 4.418 0.146) 4.821 26.432 ( -3.253 1.551 1.648) 3.963 26.899 ( -4.551 0.469 -2.504) 5.216 37.006 ( 5.468 1.056 2.331) 6.037 ======================= Grid point 746 (147/182) ======================= q-point: (-0.38 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.303 ( -4.942 -0.033 5.390) 7.313 2.416 ( -5.875 6.781 5.992) 10.789 2.764 ( -5.235 -3.169 -6.012) 8.579 4.641 ( -0.868 -0.525 -1.165) 1.545 4.846 ( -9.554 5.560 -1.748) 11.192 6.405 ( -6.178 -5.879 -0.609) 8.550 7.974 ( -32.278 -17.355 0.220) 36.648 10.810 ( 24.988 6.673 -1.390) 25.901 11.033 ( 6.236 5.305 0.170) 8.189 26.399 ( -1.838 1.594 1.576) 2.899 26.825 ( -4.282 0.967 -1.447) 4.622 37.186 ( 11.486 4.210 4.806) 13.144 ======================= Grid point 747 (148/182) ======================= q-point: (-0.31 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.205 ( -4.882 -1.117 10.853) 11.953 2.385 ( -6.085 7.871 10.531) 14.488 2.700 ( 0.476 -0.249 -9.396) 9.411 4.621 ( -1.571 -1.351 -2.732) 3.429 4.691 ( -10.735 1.718 -2.442) 11.142 6.097 ( -20.501 -10.449 1.357) 23.050 7.299 ( -25.228 -9.902 0.031) 27.102 11.214 ( 10.884 4.638 -0.067) 11.832 11.278 ( 17.733 4.499 -1.968) 18.401 26.407 ( 0.919 1.525 1.167) 2.129 26.771 ( -3.451 1.785 -1.174) 4.059 37.491 ( 16.414 5.813 6.989) 18.764 ======================= Grid point 748 (149/182) ======================= q-point: (-0.23 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.123 ( -2.055 -2.230 16.068) 16.352 2.371 ( -4.670 8.422 11.867) 15.283 2.762 ( 4.104 2.774 -7.147) 8.696 4.423 ( -13.599 -3.178 -5.001) 14.834 4.639 ( 0.371 -0.886 -3.163) 3.306 5.469 ( -35.407 -9.579 2.445) 36.761 6.907 ( -12.173 -3.165 0.368) 12.583 11.442 ( 10.490 3.081 0.229) 10.936 11.585 ( 12.059 1.978 -2.550) 12.483 26.457 ( 3.159 0.522 1.493) 3.533 26.733 ( -3.454 2.552 -0.881) 4.384 37.870 ( 19.027 4.959 8.404) 21.383 ======================= Grid point 753 (150/182) ======================= q-point: ( 0.15 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.227 ( 6.706 5.359 9.203) 12.585 2.527 ( 6.028 2.209 3.558) 7.340 2.727 ( 1.598 -3.886 -7.336) 8.454 4.588 ( -0.034 3.352 -2.809) 4.374 4.701 ( 4.959 12.404 -0.948) 13.392 5.953 ( 10.230 20.951 2.912) 23.496 7.189 ( 10.671 19.909 0.655) 22.598 11.274 ( -5.086 -9.480 -0.229) 10.761 11.322 ( -8.570 -15.885 -2.507) 18.223 26.431 ( 0.495 -0.589 0.591) 0.970 26.829 ( 4.814 1.376 -3.541) 6.132 37.574 ( -7.076 -16.137 5.758) 18.537 ======================= Grid point 754 (151/182) ======================= q-point: ( 0.23 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.412 ( 7.025 3.152 3.360) 8.401 2.600 ( 0.014 2.482 -4.324) 4.985 2.783 ( 5.836 2.142 -4.469) 7.656 4.605 ( 0.234 1.947 -0.653) 2.067 4.936 ( 2.544 16.735 -0.176) 16.928 6.239 ( 6.344 6.995 2.407) 9.745 7.695 ( 20.309 22.589 1.333) 30.405 10.908 ( -14.056 -21.084 -2.114) 25.428 11.127 ( -4.910 -5.081 -0.382) 7.075 26.459 ( 1.569 1.868 -0.314) 2.460 26.926 ( 4.049 1.738 -4.945) 6.623 37.299 ( -6.765 -12.657 2.474) 14.563 ======================= Grid point 755 (152/182) ======================= q-point: ( 0.31 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.492 ( 0.503 0.378 -1.843) 1.947 2.636 ( 0.043 4.343 -2.110) 4.829 2.927 ( 5.136 4.027 -4.986) 8.213 4.642 ( 1.060 2.580 0.060) 2.790 5.113 ( -3.109 18.308 0.327) 18.573 6.360 ( 3.811 0.542 1.285) 4.058 8.332 ( 26.796 17.408 1.457) 31.987 10.389 ( -17.626 -23.662 -1.485) 29.543 11.013 ( -4.482 -0.786 -0.211) 4.555 26.511 ( 0.710 3.333 -0.392) 3.430 27.000 ( 1.737 2.083 -4.624) 5.361 37.081 ( -4.933 -9.060 0.118) 10.317 ======================= Grid point 756 (153/182) ======================= q-point: ( 0.38 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.482 ( -2.011 1.203 -2.028) 3.099 2.663 ( -3.173 5.750 -1.380) 6.711 3.010 ( 0.966 0.652 -3.626) 3.808 4.683 ( 0.274 2.339 0.123) 2.358 5.203 ( -7.826 18.309 0.234) 19.913 6.412 ( 3.126 -1.878 -0.255) 3.655 8.960 ( 25.678 8.112 0.987) 26.946 9.830 ( -16.358 -20.774 -0.748) 26.452 10.952 ( -3.224 2.426 0.078) 4.035 26.540 ( -1.664 3.536 0.291) 3.919 27.024 ( -1.462 2.031 -3.115) 3.996 36.946 ( -1.553 -5.328 -0.493) 5.571 ======================= Grid point 757 (154/182) ======================= q-point: (-0.54 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.451 ( -3.146 1.850 -0.467) 3.680 2.645 ( -5.893 6.812 -0.554) 9.024 2.972 ( -4.016 -2.153 -2.201) 5.061 4.691 ( -1.386 1.087 -0.168) 1.769 5.213 ( -10.842 15.905 -0.215) 19.251 6.436 ( 2.313 -3.266 -1.326) 4.216 8.975 ( -19.092 -18.275 0.272) 26.430 9.817 ( 25.613 3.924 -0.159) 25.913 10.948 ( -0.944 3.951 0.281) 4.072 26.523 ( -3.819 2.996 0.977) 4.951 26.993 ( -4.119 1.865 -1.677) 4.822 36.924 ( 3.277 -1.606 0.467) 3.679 ======================= Grid point 758 (155/182) ======================= q-point: (-0.46 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.405 ( -4.493 2.267 1.642) 5.293 2.603 ( -6.244 6.814 0.996) 9.295 2.845 ( -6.883 -2.227 -2.713) 7.726 4.663 ( -1.986 -0.213 -0.675) 2.108 5.138 ( -13.092 10.691 -0.824) 16.923 6.411 ( -1.049 -4.783 -0.969) 4.991 8.350 ( -28.184 -15.199 0.606) 32.027 10.376 ( 29.206 3.988 -0.930) 29.492 11.002 ( 2.573 3.867 0.246) 4.651 26.476 ( -4.120 2.338 1.028) 4.847 26.928 ( -5.044 2.092 -1.376) 5.631 37.033 ( 8.836 1.476 2.236) 9.234 ======================= Grid point 759 (156/182) ======================= q-point: (-0.38 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.332 ( -6.810 2.841 5.056) 8.945 2.570 ( -5.156 5.950 2.872) 8.381 2.720 ( -4.266 -0.092 -5.777) 7.182 4.625 ( -1.315 -1.004 -1.300) 2.104 4.962 ( -14.935 3.701 -1.394) 15.449 6.275 ( -9.059 -5.317 0.823) 10.537 7.707 ( -29.602 -7.440 0.758) 30.532 10.900 ( 25.303 2.320 -1.816) 25.474 11.119 ( 6.697 2.511 0.004) 7.152 26.437 ( -2.323 1.683 0.610) 2.933 26.867 ( -4.401 2.797 -2.300) 5.700 37.262 ( 13.965 2.961 4.110) 14.856 ======================= Grid point 767 (157/182) ======================= q-point: ( 0.23 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.460 ( 4.072 1.836 0.803) 4.538 2.669 ( 1.764 4.210 -2.480) 5.195 2.861 ( 6.604 4.477 -1.709) 8.159 4.653 ( 0.823 2.649 -0.554) 2.828 5.263 ( 7.499 14.216 -0.551) 16.082 6.334 ( -0.158 2.578 0.155) 2.588 8.177 ( 13.157 23.810 1.221) 27.231 10.420 ( -14.429 -25.659 -1.266) 29.465 11.048 ( -1.224 -2.699 0.098) 2.965 26.513 ( 2.891 3.128 0.150) 4.262 26.973 ( 3.909 2.762 -2.210) 5.272 37.063 ( -4.147 -9.848 1.264) 10.760 ======================= Grid point 768 (158/182) ======================= q-point: ( 0.31 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.513 ( 0.410 1.477 -1.275) 1.994 2.743 ( 0.469 5.582 -1.227) 5.735 2.986 ( 3.168 1.587 -1.684) 3.923 4.701 ( 0.889 2.869 -0.178) 3.009 5.491 ( -0.788 17.180 -0.246) 17.200 6.345 ( 1.346 -1.777 -0.911) 2.408 8.660 ( 18.333 14.736 1.158) 23.549 9.884 ( -15.569 -24.544 -0.555) 29.070 11.015 ( -1.477 0.755 0.324) 1.690 26.586 ( 0.944 3.622 0.195) 3.748 27.050 ( 1.341 2.582 -1.020) 3.083 36.920 ( -2.329 -6.222 -0.436) 6.658 ======================= Grid point 769 (159/182) ======================= q-point: ( 0.38 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.517 ( -1.736 1.842 -1.067) 2.746 2.784 ( -2.520 5.175 -1.203) 5.880 3.004 ( -1.141 -0.831 -0.542) 1.512 4.728 ( -0.843 1.774 -0.128) 1.968 5.574 ( -9.090 15.962 -0.222) 18.370 6.354 ( 2.603 -3.456 -1.864) 4.711 9.017 ( 2.171 -2.684 0.620) 3.508 9.498 ( 4.822 -9.327 0.160) 10.501 11.005 ( -1.414 2.277 0.499) 2.727 26.610 ( -2.062 2.913 0.507) 3.605 27.069 ( -1.864 2.004 0.097) 2.738 36.861 ( 1.129 -2.807 -0.676) 3.100 ======================= Grid point 771 (160/182) ======================= q-point: (-0.54 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.494 ( -2.830 1.932 -0.359) 3.446 2.753 ( -5.128 2.381 -1.380) 5.820 2.947 ( -4.638 0.617 -0.377) 4.694 4.706 ( -2.596 0.253 -0.334) 2.630 5.494 ( -14.130 8.868 -0.400) 16.687 6.360 ( 1.670 -3.263 -1.575) 3.990 8.667 ( -21.729 -9.141 0.835) 23.589 9.878 ( 28.936 1.720 -0.313) 28.989 11.012 ( -0.079 1.879 0.436) 1.930 26.576 ( -4.165 1.803 0.561) 4.573 27.032 ( -4.037 1.678 -0.186) 4.376 36.908 ( 5.790 -0.027 0.106) 5.791 ======================= Grid point 782 (161/182) ======================= q-point: ( 0.31 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.541 ( 0.712 0.914 -0.950) 1.498 2.839 ( 1.311 2.874 -2.587) 4.083 2.999 ( 0.710 0.126 1.754) 1.896 4.747 ( 0.704 1.302 -0.194) 1.493 5.764 ( 4.503 7.812 -0.198) 9.019 6.302 ( -1.190 -1.744 -2.486) 3.261 8.952 ( 7.451 13.208 0.680) 15.180 9.424 ( -10.330 -18.166 0.403) 20.901 11.031 ( 0.350 0.562 0.626) 0.911 26.644 ( 1.063 1.665 0.417) 2.019 27.094 ( 0.961 1.341 1.209) 2.045 36.833 ( -1.074 -2.087 -0.913) 2.519 ======================= Grid point 905 (162/182) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.456 ( 0.000 0.000 0.000) 0.000 2.456 ( 0.000 -0.000 0.000) 0.000 3.209 ( 0.000 -0.000 0.000) 0.000 3.798 ( 0.000 0.000 0.000) 0.000 3.798 ( 0.000 0.000 0.000) 0.000 4.554 ( 0.000 -0.000 0.000) 0.000 6.724 ( 0.000 -0.000 0.000) 0.000 11.815 ( 0.000 0.000 0.000) 0.000 11.815 ( 0.000 0.000 0.000) 0.000 26.640 ( 0.000 -0.000 0.000) 0.000 26.640 ( 0.000 -0.000 0.000) 0.000 38.683 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 907 (163/182) ======================= q-point: ( 0.08 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.421 ( -2.574 -1.486 5.549) 6.294 2.449 ( -0.520 -0.300 -5.272) 5.307 3.030 ( -9.804 -5.660 -2.530) 11.600 3.898 ( 7.959 4.595 2.700) 9.578 4.203 ( 27.678 15.980 -0.579) 31.965 4.569 ( 1.290 0.745 -0.177) 1.501 6.729 ( 0.794 0.458 0.041) 0.918 11.753 ( -5.089 -2.938 -0.123) 5.877 11.793 ( -2.107 -1.216 0.050) 2.433 26.605 ( -2.759 -1.593 0.851) 3.297 26.662 ( 1.724 0.995 -1.100) 2.274 38.552 ( -10.479 -6.050 -0.122) 12.101 ======================= Grid point 909 (164/182) ======================= q-point: ( 0.15 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.369 ( -0.991 -0.572 7.969) 8.051 2.437 ( -0.378 -0.218 -7.978) 7.990 2.820 ( -7.876 -4.547 -7.248) 11.630 4.143 ( 11.728 6.771 3.729) 14.046 4.579 ( 1.069 0.617 1.863) 2.235 4.988 ( 34.712 20.041 -0.526) 40.085 6.791 ( 5.172 2.986 0.306) 5.979 11.584 ( -8.819 -5.092 -0.290) 10.188 11.697 ( -6.384 -3.686 -0.136) 7.373 26.523 ( -3.703 -2.138 0.777) 4.346 26.710 ( 2.116 1.222 -2.478) 3.480 38.223 ( -16.274 -9.396 -0.810) 18.809 ======================= Grid point 911 (165/182) ======================= q-point: ( 0.23 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.403 ( 4.109 2.373 5.361) 7.159 2.433 ( -0.037 -0.021 -8.286) 8.286 2.653 ( -6.058 -3.497 -9.303) 11.639 4.419 ( 10.822 6.248 3.592) 13.002 4.594 ( 0.436 0.252 1.694) 1.767 5.779 ( 28.995 16.740 1.488) 33.514 7.022 ( 15.589 9.000 0.734) 18.016 11.352 ( -10.169 -5.871 -0.495) 11.753 11.475 ( -12.393 -7.155 -0.427) 14.317 26.446 ( -2.445 -1.412 -0.311) 2.840 26.759 ( 1.974 1.139 -3.964) 4.572 37.819 ( -16.903 -9.759 -1.979) 19.618 ======================= Grid point 913 (166/182) ======================= q-point: ( 0.31 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.434 ( 0.060 0.035 -7.023) 7.023 2.498 ( -1.547 -0.893 -6.391) 6.636 2.594 ( 6.024 3.478 -1.059) 7.037 4.608 ( 0.835 0.482 1.370) 1.676 4.636 ( 7.177 4.144 2.980) 8.807 6.273 ( 12.610 7.280 2.673) 14.804 7.577 ( 30.141 17.402 0.905) 34.815 11.106 ( -18.560 -10.716 -0.623) 21.441 11.121 ( -8.902 -5.140 -0.641) 10.299 26.414 ( -0.274 -0.158 -1.543) 1.576 26.806 ( 2.053 1.185 -4.759) 5.316 37.445 ( -14.103 -8.142 -2.867) 16.535 ======================= Grid point 915 (167/182) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.434 ( -0.057 -0.033 -4.687) 4.688 2.435 ( -2.173 -1.254 -5.873) 6.387 2.797 ( 8.562 4.943 -1.217) 9.961 4.633 ( 1.158 0.669 0.820) 1.568 4.759 ( 3.344 1.931 2.031) 4.363 6.449 ( 3.723 2.149 2.622) 5.035 8.359 ( 33.813 19.522 0.884) 39.054 10.600 ( -23.676 -13.670 -0.681) 27.348 10.944 ( -5.783 -3.339 -0.573) 6.702 26.426 ( 0.997 0.576 -1.829) 2.161 26.854 ( 1.846 1.066 -3.990) 4.524 37.164 ( -9.265 -5.349 -2.627) 11.015 ======================= Grid point 917 (168/182) ======================= q-point: ( 0.46 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.402 ( -0.646 -0.373 -2.072) 2.202 2.432 ( -0.067 -0.039 -1.648) 1.650 2.950 ( 3.563 2.057 -0.811) 4.194 4.656 ( 0.584 0.337 0.258) 0.722 4.806 ( 0.846 0.489 0.732) 1.221 6.495 ( 0.662 0.382 1.114) 1.351 9.116 ( 27.367 15.800 0.668) 31.608 10.011 ( -23.708 -13.688 -0.595) 27.382 10.851 ( -1.958 -1.130 -0.233) 2.273 26.448 ( 0.602 0.347 -0.809) 1.067 26.887 ( 0.774 0.447 -1.566) 1.803 37.014 ( -3.228 -1.864 -1.070) 3.878 ======================= Grid point 933 (169/182) ======================= q-point: ( 0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 429 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.371 ( -1.440 -2.494 0.000) 2.880 2.447 ( 0.021 0.036 0.000) 0.041 2.874 ( -4.653 -8.059 0.000) 9.305 4.076 ( 6.864 11.889 0.000) 13.728 4.573 ( 1.437 2.488 0.000) 2.873 4.761 ( 18.510 32.061 0.000) 37.021 6.763 ( 2.029 3.515 0.000) 4.059 11.640 ( -4.482 -7.762 0.000) 8.963 11.730 ( -3.031 -5.250 0.000) 6.062 26.547 ( -2.103 -3.642 0.000) 4.206 26.697 ( 1.244 2.154 0.000) 2.488 38.323 ( -8.830 -15.294 0.000) 17.660 ======================= Grid point 935 (170/182) ======================= q-point: ( 0.15 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.354 ( 1.672 0.073 1.427) 2.199 2.451 ( -0.180 1.100 -2.179) 2.447 2.723 ( -5.006 -4.120 -4.969) 8.169 4.348 ( 8.445 12.345 1.994) 15.090 4.597 ( 0.344 1.230 0.957) 1.596 5.490 ( 25.367 26.327 0.466) 36.563 6.907 ( 8.113 8.993 0.324) 12.116 11.447 ( -7.701 -7.814 -0.226) 10.973 11.562 ( -7.532 -9.671 -0.179) 12.260 26.472 ( -2.311 -2.425 0.082) 3.350 26.744 ( 1.550 2.006 -1.871) 3.151 37.962 ( -12.991 -15.097 -0.836) 19.935 ======================= Grid point 937 (171/182) ======================= q-point: ( 0.23 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.415 ( 2.105 0.829 -7.997) 8.311 2.481 ( 2.965 2.216 4.898) 6.140 2.624 ( -3.639 1.767 -7.379) 8.415 4.569 ( 3.622 3.684 1.964) 5.527 4.651 ( 2.423 9.769 1.611) 10.193 6.093 ( 17.485 12.432 1.729) 21.523 7.293 ( 20.912 17.316 0.666) 27.159 11.216 ( -9.871 -8.486 -0.382) 13.023 11.264 ( -11.697 -11.862 -0.486) 16.667 26.428 ( -1.031 -0.107 -0.839) 1.333 26.794 ( 1.588 2.402 -3.430) 4.479 37.581 ( -12.874 -12.782 -1.953) 18.246 ======================= Grid point 939 (172/182) ======================= q-point: ( 0.31 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.423 ( -0.521 -0.006 -6.183) 6.205 2.519 ( -2.444 3.103 -2.960) 4.936 2.710 ( 6.821 6.666 -2.183) 9.784 4.618 ( 1.444 0.977 1.164) 2.096 4.810 ( 0.190 12.233 1.806) 12.367 6.374 ( 7.198 2.605 2.397) 8.021 7.969 ( 30.973 19.585 0.791) 36.655 10.802 ( -17.823 -18.205 -0.544) 25.483 11.040 ( -7.637 -2.839 -0.554) 8.166 26.432 ( 0.151 2.009 -1.595) 2.570 26.850 ( 1.342 3.127 -3.826) 5.121 37.260 ( -9.840 -9.487 -2.454) 13.887 ======================= Grid point 941 (173/182) ======================= q-point: ( 0.38 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.415 ( -0.754 0.847 -2.765) 2.988 2.506 ( -3.711 5.371 -2.952) 7.164 2.893 ( 5.903 4.114 -1.566) 7.364 4.652 ( 0.866 1.326 0.584) 1.688 4.899 ( -3.661 11.415 1.069) 12.035 6.461 ( 2.704 -0.955 1.780) 3.375 8.728 ( 32.276 15.533 0.727) 35.826 10.247 ( -21.522 -19.946 -0.588) 29.349 10.915 ( -4.980 0.443 -0.376) 5.014 26.462 ( -0.037 2.873 -1.283) 3.146 26.900 ( 0.258 3.344 -2.536) 4.205 37.047 ( -4.893 -5.768 -1.722) 7.757 ======================= Grid point 943 (174/182) ======================= q-point: ( 0.46 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 429 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.413 ( -0.815 1.411 0.000) 1.629 2.500 ( -3.510 6.080 0.000) 7.020 2.972 ( -0.042 0.073 0.000) 0.084 4.668 ( -0.493 0.854 0.000) 0.986 4.923 ( -6.095 10.557 0.000) 12.190 6.477 ( 1.183 -2.049 0.000) 2.366 9.268 ( 2.892 -5.009 0.000) 5.784 9.782 ( 2.410 -4.174 0.000) 4.819 10.872 ( -1.705 2.952 0.000) 3.409 26.478 ( -1.400 2.425 0.000) 2.800 26.920 ( -1.532 2.654 0.000) 3.065 36.973 ( 1.155 -2.001 0.000) 2.311 ======================= Grid point 963 (175/182) ======================= q-point: ( 0.15 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 429 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.396 ( 2.271 3.934 0.000) 4.542 2.467 ( 0.305 0.529 0.000) 0.611 2.674 ( -0.133 -0.231 0.000) 0.267 4.557 ( 2.492 4.316 0.000) 4.984 4.692 ( 6.293 10.900 0.000) 12.586 5.983 ( 11.399 19.743 0.000) 22.797 7.196 ( 11.375 19.703 0.000) 22.751 11.271 ( -6.173 -10.692 0.000) 12.346 11.298 ( -8.156 -14.126 0.000) 16.312 26.438 ( -0.367 -0.636 0.000) 0.735 26.793 ( 1.625 2.814 0.000) 3.249 37.632 ( -9.414 -16.306 0.000) 18.828 ======================= Grid point 965 (176/182) ======================= q-point: ( 0.23 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.445 ( -0.726 1.447 -4.726) 4.996 2.529 ( 4.053 3.773 3.010) 6.302 2.717 ( 1.608 6.176 -2.977) 7.042 4.605 ( 1.351 1.589 0.613) 2.174 4.941 ( 3.687 15.826 0.681) 16.264 6.274 ( 7.223 5.423 0.975) 9.085 7.712 ( 20.823 22.431 0.339) 30.608 10.884 ( -14.147 -20.663 -0.201) 25.043 11.121 ( -5.185 -4.675 -0.239) 6.986 26.450 ( 0.625 2.249 -0.624) 2.416 26.860 ( 1.859 3.955 -1.594) 4.652 37.314 ( -8.904 -12.690 -1.006) 15.535 ======================= Grid point 967 (177/182) ======================= q-point: ( 0.31 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.447 ( -0.903 2.061 -2.493) 3.358 2.613 ( -0.348 5.658 -0.312) 5.677 2.848 ( 4.534 6.329 -2.644) 8.222 4.650 ( 1.374 2.114 0.598) 2.591 5.123 ( -2.651 17.445 0.678) 17.658 6.387 ( 3.878 -1.127 1.360) 4.261 8.351 ( 26.852 17.136 0.494) 31.858 10.371 ( -17.574 -23.134 -0.354) 29.054 11.008 ( -4.545 -0.365 -0.286) 4.568 26.496 ( 0.546 4.041 -0.965) 4.190 26.934 ( 1.030 4.833 -1.929) 5.304 37.068 ( -5.848 -8.747 -1.308) 10.603 ======================= Grid point 969 (178/182) ======================= q-point: ( 0.38 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.453 ( -1.189 2.535 -0.760) 2.901 2.644 ( -3.437 7.233 -0.476) 8.022 2.961 ( 2.197 2.493 -1.097) 3.499 4.687 ( 0.113 2.006 0.228) 2.022 5.208 ( -7.937 17.684 0.272) 19.385 6.415 ( 2.408 -3.306 0.649) 4.141 8.974 ( 25.297 7.745 0.410) 26.460 9.819 ( -16.130 -20.185 -0.355) 25.841 10.952 ( -3.137 2.789 -0.126) 4.200 26.537 ( -1.039 4.125 -0.467) 4.280 26.985 ( -1.050 4.567 -0.847) 4.762 36.935 ( -1.011 -4.896 -0.594) 5.035 ======================= Grid point 991 (179/182) ======================= q-point: ( 0.23 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 429 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.471 ( 0.709 1.228 0.000) 1.418 2.634 ( 3.209 5.558 0.000) 6.417 2.850 ( 3.623 6.276 0.000) 7.247 4.648 ( 1.462 2.532 0.000) 2.924 5.257 ( 8.101 14.031 0.000) 16.202 6.336 ( 0.640 1.108 0.000) 1.279 8.189 ( 13.588 23.536 0.000) 27.177 10.407 ( -14.487 -25.092 0.000) 28.974 11.049 ( -1.388 -2.405 0.000) 2.777 26.514 ( 2.118 3.669 0.000) 4.237 26.951 ( 2.663 4.612 0.000) 5.326 37.076 ( -5.810 -10.063 0.000) 11.620 ======================= Grid point 993 (180/182) ======================= q-point: ( 0.31 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.495 ( -0.216 2.316 -0.497) 2.379 2.731 ( 1.014 5.260 0.337) 5.368 2.959 ( 2.062 4.270 -1.122) 4.873 4.701 ( 1.107 2.650 0.149) 2.876 5.489 ( -0.589 16.920 0.108) 16.931 6.340 ( 1.413 -3.131 0.389) 3.457 8.673 ( 18.376 14.420 0.185) 23.359 9.877 ( -15.531 -23.963 -0.148) 28.556 11.018 ( -1.500 1.046 -0.069) 1.830 26.584 ( 0.840 4.106 -0.267) 4.200 27.036 ( 1.030 4.616 -0.474) 4.754 36.912 ( -2.863 -6.158 -0.336) 6.799 ======================= Grid point 995 (181/182) ======================= q-point: ( 0.38 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 429 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.506 ( -1.290 2.234 0.000) 2.579 2.769 ( -2.449 4.242 0.000) 4.899 3.001 ( -0.841 1.456 0.000) 1.681 4.727 ( -0.942 1.632 0.000) 1.885 5.572 ( -9.153 15.853 0.000) 18.306 6.334 ( 2.426 -4.202 0.000) 4.852 9.023 ( 1.699 -2.942 0.000) 3.398 9.500 ( 5.098 -8.830 0.000) 10.196 11.011 ( -1.409 2.440 0.000) 2.818 26.615 ( -1.748 3.028 0.000) 3.496 27.070 ( -1.911 3.309 0.000) 3.821 36.854 ( 1.631 -2.824 0.000) 3.261 ======================= Grid point 1021 (182/182) ======================= q-point: ( 0.31 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 429 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.531 ( 0.574 0.994 0.000) 1.147 2.811 ( 1.217 2.107 0.000) 2.433 3.018 ( 0.821 1.421 0.000) 1.641 4.746 ( 0.751 1.301 0.000) 1.503 5.762 ( 4.578 7.929 0.000) 9.156 6.277 ( -1.310 -2.268 0.000) 2.619 8.959 ( 7.425 12.861 0.000) 14.851 9.428 ( -10.206 -17.677 0.000) 20.411 11.038 ( 0.369 0.638 0.000) 0.737 26.648 ( 1.000 1.732 0.000) 2.000 27.107 ( 1.107 1.917 0.000) 2.214 36.824 ( -1.282 -2.221 0.000) 2.565 =================== 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 3/20280 10.0 1490.210 1490.210 1153.843 0.000 -0.000 -0.000 3/20280 20.0 518.153 518.153 379.169 0.000 -0.000 -0.000 3/20280 30.0 282.021 282.021 196.133 0.000 -0.000 -0.000 3/20280 40.0 167.582 167.582 115.503 0.000 -0.000 -0.000 3/20280 50.0 111.163 111.163 76.924 0.000 -0.000 -0.000 3/20280 60.0 80.580 80.580 56.126 0.000 -0.000 -0.000 3/20280 70.0 62.375 62.375 43.629 0.000 -0.000 -0.000 3/20280 80.0 50.673 50.673 35.468 0.000 -0.000 -0.000 3/20280 90.0 42.671 42.671 29.792 0.000 -0.000 -0.000 3/20280 100.0 36.917 36.917 25.649 0.000 -0.000 -0.000 3/20280 110.0 32.605 32.605 22.508 0.000 -0.000 -0.000 3/20280 120.0 29.260 29.260 20.053 -0.000 -0.000 -0.000 3/20280 130.0 26.589 26.589 18.085 -0.000 -0.000 -0.000 3/20280 140.0 24.405 24.405 16.475 -0.000 -0.000 -0.000 3/20280 150.0 22.582 22.582 15.133 -0.000 -0.000 -0.000 3/20280 160.0 21.034 21.034 13.999 -0.000 -0.000 -0.000 3/20280 170.0 19.701 19.701 13.028 -0.000 -0.000 -0.000 3/20280 180.0 18.538 18.538 12.186 -0.000 -0.000 -0.000 3/20280 190.0 17.514 17.514 11.450 -0.000 -0.000 -0.000 3/20280 200.0 16.604 16.604 10.801 -0.000 -0.000 -0.000 3/20280 210.0 15.788 15.788 10.224 -0.000 -0.000 -0.000 3/20280 220.0 15.052 15.052 9.707 -0.000 -0.000 -0.000 3/20280 230.0 14.384 14.384 9.242 -0.000 -0.000 -0.000 3/20280 240.0 13.775 13.775 8.821 -0.000 -0.000 -0.000 3/20280 250.0 13.216 13.216 8.438 -0.000 -0.000 -0.000 3/20280 260.0 12.702 12.702 8.088 -0.000 -0.000 -0.000 3/20280 270.0 12.228 12.228 7.766 -0.000 -0.000 -0.000 3/20280 280.0 11.788 11.788 7.471 -0.000 -0.000 -0.000 3/20280 290.0 11.379 11.379 7.197 -0.000 -0.000 -0.000 3/20280 300.0 10.998 10.998 6.944 -0.000 -0.000 -0.000 3/20280 310.0 10.641 10.641 6.708 -0.000 -0.000 -0.000 3/20280 320.0 10.308 10.308 6.488 -0.000 -0.000 -0.000 3/20280 330.0 9.994 9.994 6.283 -0.000 -0.000 -0.000 3/20280 340.0 9.700 9.700 6.091 -0.000 -0.000 -0.000 3/20280 350.0 9.422 9.422 5.910 -0.000 -0.000 -0.000 3/20280 360.0 9.160 9.160 5.740 -0.000 -0.000 -0.000 3/20280 370.0 8.912 8.912 5.580 -0.000 -0.000 -0.000 3/20280 380.0 8.677 8.677 5.429 -0.000 -0.000 -0.000 3/20280 390.0 8.454 8.454 5.286 -0.000 -0.000 -0.000 3/20280 400.0 8.243 8.243 5.151 -0.000 -0.000 -0.000 3/20280 410.0 8.041 8.041 5.022 -0.000 -0.000 -0.000 3/20280 420.0 7.850 7.850 4.900 -0.000 -0.000 -0.000 3/20280 430.0 7.667 7.667 4.784 -0.000 -0.000 -0.000 3/20280 440.0 7.493 7.493 4.673 -0.000 -0.000 -0.000 3/20280 450.0 7.326 7.326 4.568 -0.000 -0.000 -0.000 3/20280 460.0 7.167 7.167 4.467 -0.000 -0.000 -0.000 3/20280 470.0 7.014 7.014 4.371 -0.000 -0.000 -0.000 3/20280 480.0 6.868 6.868 4.278 -0.000 -0.000 -0.000 3/20280 490.0 6.728 6.728 4.190 -0.000 -0.000 -0.000 3/20280 500.0 6.594 6.594 4.106 -0.000 -0.000 -0.000 3/20280 510.0 6.464 6.464 4.024 -0.000 -0.000 -0.000 3/20280 520.0 6.340 6.340 3.946 -0.000 -0.000 -0.000 3/20280 530.0 6.221 6.221 3.871 -0.000 -0.000 -0.000 3/20280 540.0 6.106 6.106 3.799 -0.000 -0.000 -0.000 3/20280 550.0 5.995 5.995 3.730 -0.000 -0.000 -0.000 3/20280 560.0 5.888 5.888 3.663 -0.000 -0.000 -0.000 3/20280 570.0 5.784 5.784 3.598 -0.000 -0.000 -0.000 3/20280 580.0 5.685 5.685 3.536 -0.000 -0.000 -0.000 3/20280 590.0 5.589 5.589 3.476 -0.000 -0.000 -0.000 3/20280 600.0 5.496 5.496 3.418 -0.000 -0.000 -0.000 3/20280 610.0 5.406 5.406 3.362 -0.000 -0.000 -0.000 3/20280 620.0 5.319 5.319 3.308 -0.000 -0.000 -0.000 3/20280 630.0 5.234 5.234 3.255 -0.000 -0.000 -0.000 3/20280 640.0 5.153 5.153 3.204 -0.000 -0.000 -0.000 3/20280 650.0 5.074 5.074 3.155 -0.000 -0.000 -0.000 3/20280 660.0 4.997 4.997 3.107 -0.000 -0.000 -0.000 3/20280 670.0 4.922 4.922 3.061 -0.000 -0.000 -0.000 3/20280 680.0 4.850 4.850 3.016 -0.000 -0.000 -0.000 3/20280 690.0 4.780 4.780 2.973 -0.000 -0.000 -0.000 3/20280 700.0 4.712 4.712 2.930 -0.000 -0.000 -0.000 3/20280 710.0 4.646 4.646 2.889 -0.000 -0.000 -0.000 3/20280 720.0 4.581 4.581 2.849 -0.000 -0.000 -0.000 3/20280 730.0 4.519 4.519 2.810 -0.000 -0.000 -0.000 3/20280 740.0 4.458 4.458 2.772 -0.000 -0.000 -0.000 3/20280 750.0 4.398 4.398 2.735 -0.000 -0.000 -0.000 3/20280 760.0 4.341 4.341 2.700 -0.000 -0.000 -0.000 3/20280 770.0 4.284 4.284 2.665 -0.000 -0.000 -0.000 3/20280 780.0 4.230 4.230 2.631 -0.000 -0.000 -0.000 3/20280 790.0 4.176 4.176 2.598 -0.000 -0.000 -0.000 3/20280 800.0 4.124 4.124 2.565 -0.000 -0.000 -0.000 3/20280 810.0 4.073 4.073 2.534 -0.000 -0.000 -0.000 3/20280 820.0 4.024 4.024 2.503 -0.000 -0.000 -0.000 3/20280 830.0 3.976 3.976 2.473 -0.000 -0.000 -0.000 3/20280 840.0 3.928 3.928 2.444 -0.000 -0.000 -0.000 3/20280 850.0 3.882 3.882 2.415 -0.000 -0.000 -0.000 3/20280 860.0 3.837 3.837 2.387 -0.000 -0.000 -0.000 3/20280 870.0 3.793 3.793 2.360 -0.000 -0.000 -0.000 3/20280 880.0 3.750 3.750 2.333 -0.000 -0.000 -0.000 3/20280 890.0 3.708 3.708 2.307 -0.000 -0.000 -0.000 3/20280 900.0 3.667 3.667 2.282 -0.000 -0.000 -0.000 3/20280 910.0 3.627 3.627 2.257 -0.000 -0.000 -0.000 3/20280 920.0 3.588 3.588 2.232 -0.000 -0.000 -0.000 3/20280 930.0 3.549 3.549 2.209 -0.000 -0.000 -0.000 3/20280 940.0 3.512 3.512 2.185 -0.000 -0.000 -0.000 3/20280 950.0 3.475 3.475 2.162 -0.000 -0.000 -0.000 3/20280 960.0 3.439 3.439 2.140 -0.000 -0.000 -0.000 3/20280 970.0 3.403 3.403 2.118 -0.000 -0.000 -0.000 3/20280 980.0 3.369 3.369 2.097 -0.000 -0.000 -0.000 3/20280 990.0 3.335 3.335 2.076 -0.000 -0.000 -0.000 3/20280 1000.0 3.302 3.302 2.055 -0.000 -0.000 -0.000 3/20280 Thermal conductivity related properties were written into "kappa-m131310.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:15:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|