----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:23:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) Number of symmetry operations in supercell: 216 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.138511198680861 0.000000000000000 0.000000000000000 b -2.069255599340431 3.584055831904014 0.000000000000000 c 0.000000000000000 0.000000000000000 6.697780920000000 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.15416716941028 6.941 2 Li 0.00000000000000 0.00000000000000 0.65416716941028 6.941 *3 Be 0.33333333333333 0.66666666666667 0.00605231935538 9.012 4 Be 0.66666666666667 0.33333333333333 0.50605231935538 9.012 *5 Sb 0.33333333333333 0.66666666666667 0.38978051123433 121.760 6 Sb 0.66666666666667 0.33333333333333 0.88978051123433 121.760 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.138511198680861 0.000000000000000 0.000000000000000 b -2.069255599340431 3.584055831904014 0.000000000000000 c 0.000000000000000 0.000000000000000 6.697780920000000 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.15416716941028 6.941 > 1 2 Li 0.00000000000000 0.00000000000000 0.65416716941028 6.941 > 2 *3 Be 0.33333333333333 0.66666666666667 0.00605231935538 9.012 > 3 4 Be 0.66666666666667 0.33333333333333 0.50605231935538 9.012 > 4 *5 Sb 0.33333333333333 0.66666666666667 0.38978051123433 121.760 > 5 6 Sb 0.66666666666667 0.33333333333333 0.88978051123433 121.760 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.415533596042584 0.000000000000000 0.000000000000000 b -6.207766798021293 10.752167495712042 0.000000000000000 c 0.000000000000000 0.000000000000000 13.395561839999999 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.07708358470514 6.941 > 1 2 Li 0.33333333333333 0.00000000000000 0.07708358470514 6.941 > 1 3 Li 0.66666666666667 0.00000000000000 0.07708358470514 6.941 > 1 4 Li 0.00000000000000 0.33333333333333 0.07708358470514 6.941 > 1 5 Li 0.33333333333333 0.33333333333333 0.07708358470514 6.941 > 1 6 Li 0.66666666666667 0.33333333333333 0.07708358470514 6.941 > 1 7 Li 0.00000000000000 0.66666666666667 0.07708358470514 6.941 > 1 8 Li 0.33333333333333 0.66666666666667 0.07708358470514 6.941 > 1 9 Li 0.66666666666667 0.66666666666667 0.07708358470514 6.941 > 1 10 Li 0.00000000000000 0.00000000000000 0.57708358470514 6.941 > 1 11 Li 0.33333333333333 0.00000000000000 0.57708358470514 6.941 > 1 12 Li 0.66666666666667 0.00000000000000 0.57708358470514 6.941 > 1 13 Li 0.00000000000000 0.33333333333333 0.57708358470514 6.941 > 1 14 Li 0.33333333333333 0.33333333333333 0.57708358470514 6.941 > 1 15 Li 0.66666666666667 0.33333333333333 0.57708358470514 6.941 > 1 16 Li 0.00000000000000 0.66666666666667 0.57708358470514 6.941 > 1 17 Li 0.33333333333333 0.66666666666667 0.57708358470514 6.941 > 1 18 Li 0.66666666666667 0.66666666666667 0.57708358470514 6.941 > 1 19 Li 0.00000000000000 0.00000000000000 0.32708358470514 6.941 > 2 20 Li 0.33333333333333 0.00000000000000 0.32708358470514 6.941 > 2 21 Li 0.66666666666667 0.00000000000000 0.32708358470514 6.941 > 2 22 Li 0.00000000000000 0.33333333333333 0.32708358470514 6.941 > 2 23 Li 0.33333333333333 0.33333333333333 0.32708358470514 6.941 > 2 24 Li 0.66666666666667 0.33333333333333 0.32708358470514 6.941 > 2 25 Li 0.00000000000000 0.66666666666667 0.32708358470514 6.941 > 2 26 Li 0.33333333333333 0.66666666666667 0.32708358470514 6.941 > 2 27 Li 0.66666666666667 0.66666666666667 0.32708358470514 6.941 > 2 28 Li 0.00000000000000 0.00000000000000 0.82708358470514 6.941 > 2 29 Li 0.33333333333333 0.00000000000000 0.82708358470514 6.941 > 2 30 Li 0.66666666666667 0.00000000000000 0.82708358470514 6.941 > 2 31 Li 0.00000000000000 0.33333333333333 0.82708358470514 6.941 > 2 32 Li 0.33333333333333 0.33333333333333 0.82708358470514 6.941 > 2 33 Li 0.66666666666667 0.33333333333333 0.82708358470514 6.941 > 2 34 Li 0.00000000000000 0.66666666666667 0.82708358470514 6.941 > 2 35 Li 0.33333333333333 0.66666666666667 0.82708358470514 6.941 > 2 36 Li 0.66666666666667 0.66666666666667 0.82708358470514 6.941 > 2 *37 Be 0.11111111111111 0.22222222222222 0.00302615967769 9.012 > 3 38 Be 0.44444444444444 0.22222222222222 0.00302615967769 9.012 > 3 39 Be 0.77777777777778 0.22222222222222 0.00302615967769 9.012 > 3 40 Be 0.11111111111111 0.55555555555556 0.00302615967769 9.012 > 3 41 Be 0.44444444444444 0.55555555555556 0.00302615967769 9.012 > 3 42 Be 0.77777777777778 0.55555555555556 0.00302615967769 9.012 > 3 43 Be 0.11111111111111 0.88888888888889 0.00302615967769 9.012 > 3 44 Be 0.44444444444444 0.88888888888889 0.00302615967769 9.012 > 3 45 Be 0.77777777777778 0.88888888888889 0.00302615967769 9.012 > 3 46 Be 0.11111111111111 0.22222222222222 0.50302615967769 9.012 > 3 47 Be 0.44444444444444 0.22222222222222 0.50302615967769 9.012 > 3 48 Be 0.77777777777778 0.22222222222222 0.50302615967769 9.012 > 3 49 Be 0.11111111111111 0.55555555555556 0.50302615967769 9.012 > 3 50 Be 0.44444444444444 0.55555555555556 0.50302615967769 9.012 > 3 51 Be 0.77777777777778 0.55555555555556 0.50302615967769 9.012 > 3 52 Be 0.11111111111111 0.88888888888889 0.50302615967769 9.012 > 3 53 Be 0.44444444444444 0.88888888888889 0.50302615967769 9.012 > 3 54 Be 0.77777777777778 0.88888888888889 0.50302615967769 9.012 > 3 55 Be 0.22222222222222 0.11111111111111 0.25302615967769 9.012 > 4 56 Be 0.55555555555556 0.11111111111111 0.25302615967769 9.012 > 4 57 Be 0.88888888888889 0.11111111111111 0.25302615967769 9.012 > 4 58 Be 0.22222222222222 0.44444444444444 0.25302615967769 9.012 > 4 59 Be 0.55555555555556 0.44444444444444 0.25302615967769 9.012 > 4 60 Be 0.88888888888889 0.44444444444444 0.25302615967769 9.012 > 4 61 Be 0.22222222222222 0.77777777777778 0.25302615967769 9.012 > 4 62 Be 0.55555555555556 0.77777777777778 0.25302615967769 9.012 > 4 63 Be 0.88888888888889 0.77777777777778 0.25302615967769 9.012 > 4 64 Be 0.22222222222222 0.11111111111111 0.75302615967769 9.012 > 4 65 Be 0.55555555555556 0.11111111111111 0.75302615967769 9.012 > 4 66 Be 0.88888888888889 0.11111111111111 0.75302615967769 9.012 > 4 67 Be 0.22222222222222 0.44444444444444 0.75302615967769 9.012 > 4 68 Be 0.55555555555556 0.44444444444444 0.75302615967769 9.012 > 4 69 Be 0.88888888888889 0.44444444444444 0.75302615967769 9.012 > 4 70 Be 0.22222222222222 0.77777777777778 0.75302615967769 9.012 > 4 71 Be 0.55555555555556 0.77777777777778 0.75302615967769 9.012 > 4 72 Be 0.88888888888889 0.77777777777778 0.75302615967769 9.012 > 4 *73 Sb 0.11111111111111 0.22222222222222 0.19489025561716 121.760 > 5 74 Sb 0.44444444444444 0.22222222222222 0.19489025561716 121.760 > 5 75 Sb 0.77777777777778 0.22222222222222 0.19489025561716 121.760 > 5 76 Sb 0.11111111111111 0.55555555555556 0.19489025561716 121.760 > 5 77 Sb 0.44444444444444 0.55555555555556 0.19489025561716 121.760 > 5 78 Sb 0.77777777777778 0.55555555555556 0.19489025561716 121.760 > 5 79 Sb 0.11111111111111 0.88888888888889 0.19489025561716 121.760 > 5 80 Sb 0.44444444444444 0.88888888888889 0.19489025561716 121.760 > 5 81 Sb 0.77777777777778 0.88888888888889 0.19489025561716 121.760 > 5 82 Sb 0.11111111111111 0.22222222222222 0.69489025561716 121.760 > 5 83 Sb 0.44444444444444 0.22222222222222 0.69489025561716 121.760 > 5 84 Sb 0.77777777777778 0.22222222222222 0.69489025561716 121.760 > 5 85 Sb 0.11111111111111 0.55555555555556 0.69489025561716 121.760 > 5 86 Sb 0.44444444444444 0.55555555555556 0.69489025561716 121.760 > 5 87 Sb 0.77777777777778 0.55555555555556 0.69489025561716 121.760 > 5 88 Sb 0.11111111111111 0.88888888888889 0.69489025561716 121.760 > 5 89 Sb 0.44444444444444 0.88888888888889 0.69489025561716 121.760 > 5 90 Sb 0.77777777777778 0.88888888888889 0.69489025561716 121.760 > 5 91 Sb 0.22222222222222 0.11111111111111 0.44489025561716 121.760 > 6 92 Sb 0.55555555555556 0.11111111111111 0.44489025561716 121.760 > 6 93 Sb 0.88888888888889 0.11111111111111 0.44489025561716 121.760 > 6 94 Sb 0.22222222222222 0.44444444444444 0.44489025561716 121.760 > 6 95 Sb 0.55555555555556 0.44444444444444 0.44489025561716 121.760 > 6 96 Sb 0.88888888888889 0.44444444444444 0.44489025561716 121.760 > 6 97 Sb 0.22222222222222 0.77777777777778 0.44489025561716 121.760 > 6 98 Sb 0.55555555555556 0.77777777777778 0.44489025561716 121.760 > 6 99 Sb 0.88888888888889 0.77777777777778 0.44489025561716 121.760 > 6 100 Sb 0.22222222222222 0.11111111111111 0.94489025561716 121.760 > 6 101 Sb 0.55555555555556 0.11111111111111 0.94489025561716 121.760 > 6 102 Sb 0.88888888888889 0.11111111111111 0.94489025561716 121.760 > 6 103 Sb 0.22222222222222 0.44444444444444 0.94489025561716 121.760 > 6 104 Sb 0.55555555555556 0.44444444444444 0.94489025561716 121.760 > 6 105 Sb 0.88888888888889 0.44444444444444 0.94489025561716 121.760 > 6 106 Sb 0.22222222222222 0.77777777777778 0.94489025561716 121.760 > 6 107 Sb 0.55555555555556 0.77777777777778 0.94489025561716 121.760 > 6 108 Sb 0.88888888888889 0.77777777777778 0.94489025561716 121.760 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 14.3302164 0.0000000 0.0000000 -0.0000000 14.3302164 0.0000000 0.0000000 0.0000000 14.5791058 -------------------------- Born effective charges -------------------------- 1 Li 1.5227330 0.0000000 0.0000000 -0.0000000 1.5227330 0.0000000 0.0000000 0.0000000 1.3532410 2 Li 1.5227330 0.0000000 0.0000000 -0.0000000 1.5227330 0.0000000 0.0000000 0.0000000 1.3532410 3 Be 0.7524242 0.0000000 0.0000000 -0.0000000 0.7524242 0.0000000 0.0000000 0.0000000 0.6300752 4 Be 0.7524242 0.0000000 0.0000000 -0.0000000 0.7524242 0.0000000 0.0000000 0.0000000 0.6300752 5 Sb -2.2751571 -0.0000000 0.0000000 0.0000000 -2.2751571 0.0000000 0.0000000 0.0000000 -1.9833163 6 Sb -2.2751571 -0.0000000 0.0000000 0.0000000 -2.2751571 0.0000000 0.0000000 0.0000000 -1.9833163 ---------------------------------------------------------------------------- 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: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 285 Number of blocks in projector: 252 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: 123 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 66 Use standard eigh solver. Tree of FC basis block matrices: - (285, 279), data: False |-- (66, 63), data: True |-- (96, 96), data: True |-- (123, 120), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.172 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.179 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 285 Number of blocks in projector: 252 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: 123 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 66 Use standard eigh solver. Tree of FC basis block matrices: - (285, 279), data: False |-- (66, 63), data: True |-- (96, 96), data: True |-- (123, 120), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:23:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:23:53]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.138511198680861 0.000000000000000 0.000000000000000 b -2.069255599340431 3.584055831904014 0.000000000000000 c 0.000000000000000 0.000000000000000 6.697780920000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.15416716941028 6.941 2 Li 0.00000000000000 0.00000000000000 0.65416716941028 6.941 3 Be 0.33333333333333 0.66666666666667 0.00605231935538 9.012 4 Be 0.66666666666667 0.33333333333333 0.50605231935538 9.012 5 Sb 0.33333333333333 0.66666666666667 0.38978051123433 121.760 6 Sb 0.66666666666667 0.33333333333333 0.88978051123433 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.415533596042584 0.000000000000000 0.000000000000000 b -6.207766798021293 10.752167495712042 0.000000000000000 c 0.000000000000000 0.000000000000000 13.395561839999999 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.07708358470514 6.941 > 1 2 Li 0.33333333333333 0.00000000000000 0.07708358470514 6.941 > 1 3 Li 0.66666666666667 0.00000000000000 0.07708358470514 6.941 > 1 4 Li 0.00000000000000 0.33333333333333 0.07708358470514 6.941 > 1 5 Li 0.33333333333333 0.33333333333333 0.07708358470514 6.941 > 1 6 Li 0.66666666666667 0.33333333333333 0.07708358470514 6.941 > 1 7 Li 0.00000000000000 0.66666666666667 0.07708358470514 6.941 > 1 8 Li 0.33333333333333 0.66666666666667 0.07708358470514 6.941 > 1 9 Li 0.66666666666667 0.66666666666667 0.07708358470514 6.941 > 1 10 Li 0.00000000000000 0.00000000000000 0.57708358470514 6.941 > 1 11 Li 0.33333333333333 0.00000000000000 0.57708358470514 6.941 > 1 12 Li 0.66666666666667 0.00000000000000 0.57708358470514 6.941 > 1 13 Li 0.00000000000000 0.33333333333333 0.57708358470514 6.941 > 1 14 Li 0.33333333333333 0.33333333333333 0.57708358470514 6.941 > 1 15 Li 0.66666666666667 0.33333333333333 0.57708358470514 6.941 > 1 16 Li 0.00000000000000 0.66666666666667 0.57708358470514 6.941 > 1 17 Li 0.33333333333333 0.66666666666667 0.57708358470514 6.941 > 1 18 Li 0.66666666666667 0.66666666666667 0.57708358470514 6.941 > 1 19 Li 0.00000000000000 0.00000000000000 0.32708358470514 6.941 > 19 20 Li 0.33333333333333 0.00000000000000 0.32708358470514 6.941 > 19 21 Li 0.66666666666667 0.00000000000000 0.32708358470514 6.941 > 19 22 Li 0.00000000000000 0.33333333333333 0.32708358470514 6.941 > 19 23 Li 0.33333333333333 0.33333333333333 0.32708358470514 6.941 > 19 24 Li 0.66666666666667 0.33333333333333 0.32708358470514 6.941 > 19 25 Li 0.00000000000000 0.66666666666667 0.32708358470514 6.941 > 19 26 Li 0.33333333333333 0.66666666666667 0.32708358470514 6.941 > 19 27 Li 0.66666666666667 0.66666666666667 0.32708358470514 6.941 > 19 28 Li 0.00000000000000 0.00000000000000 0.82708358470514 6.941 > 19 29 Li 0.33333333333333 0.00000000000000 0.82708358470514 6.941 > 19 30 Li 0.66666666666667 0.00000000000000 0.82708358470514 6.941 > 19 31 Li 0.00000000000000 0.33333333333333 0.82708358470514 6.941 > 19 32 Li 0.33333333333333 0.33333333333333 0.82708358470514 6.941 > 19 33 Li 0.66666666666667 0.33333333333333 0.82708358470514 6.941 > 19 34 Li 0.00000000000000 0.66666666666667 0.82708358470514 6.941 > 19 35 Li 0.33333333333333 0.66666666666667 0.82708358470514 6.941 > 19 36 Li 0.66666666666667 0.66666666666667 0.82708358470514 6.941 > 19 37 Be 0.11111111111111 0.22222222222222 0.00302615967769 9.012 > 37 38 Be 0.44444444444444 0.22222222222222 0.00302615967769 9.012 > 37 39 Be 0.77777777777778 0.22222222222222 0.00302615967769 9.012 > 37 40 Be 0.11111111111111 0.55555555555556 0.00302615967769 9.012 > 37 41 Be 0.44444444444444 0.55555555555556 0.00302615967769 9.012 > 37 42 Be 0.77777777777778 0.55555555555556 0.00302615967769 9.012 > 37 43 Be 0.11111111111111 0.88888888888889 0.00302615967769 9.012 > 37 44 Be 0.44444444444444 0.88888888888889 0.00302615967769 9.012 > 37 45 Be 0.77777777777778 0.88888888888889 0.00302615967769 9.012 > 37 46 Be 0.11111111111111 0.22222222222222 0.50302615967769 9.012 > 37 47 Be 0.44444444444444 0.22222222222222 0.50302615967769 9.012 > 37 48 Be 0.77777777777778 0.22222222222222 0.50302615967769 9.012 > 37 49 Be 0.11111111111111 0.55555555555556 0.50302615967769 9.012 > 37 50 Be 0.44444444444444 0.55555555555556 0.50302615967769 9.012 > 37 51 Be 0.77777777777778 0.55555555555556 0.50302615967769 9.012 > 37 52 Be 0.11111111111111 0.88888888888889 0.50302615967769 9.012 > 37 53 Be 0.44444444444444 0.88888888888889 0.50302615967769 9.012 > 37 54 Be 0.77777777777778 0.88888888888889 0.50302615967769 9.012 > 37 55 Be 0.22222222222222 0.11111111111111 0.25302615967769 9.012 > 55 56 Be 0.55555555555556 0.11111111111111 0.25302615967769 9.012 > 55 57 Be 0.88888888888889 0.11111111111111 0.25302615967769 9.012 > 55 58 Be 0.22222222222222 0.44444444444444 0.25302615967769 9.012 > 55 59 Be 0.55555555555556 0.44444444444444 0.25302615967769 9.012 > 55 60 Be 0.88888888888889 0.44444444444444 0.25302615967769 9.012 > 55 61 Be 0.22222222222222 0.77777777777778 0.25302615967769 9.012 > 55 62 Be 0.55555555555556 0.77777777777778 0.25302615967769 9.012 > 55 63 Be 0.88888888888889 0.77777777777778 0.25302615967769 9.012 > 55 64 Be 0.22222222222222 0.11111111111111 0.75302615967769 9.012 > 55 65 Be 0.55555555555556 0.11111111111111 0.75302615967769 9.012 > 55 66 Be 0.88888888888889 0.11111111111111 0.75302615967769 9.012 > 55 67 Be 0.22222222222222 0.44444444444444 0.75302615967769 9.012 > 55 68 Be 0.55555555555556 0.44444444444444 0.75302615967769 9.012 > 55 69 Be 0.88888888888889 0.44444444444444 0.75302615967769 9.012 > 55 70 Be 0.22222222222222 0.77777777777778 0.75302615967769 9.012 > 55 71 Be 0.55555555555556 0.77777777777778 0.75302615967769 9.012 > 55 72 Be 0.88888888888889 0.77777777777778 0.75302615967769 9.012 > 55 73 Sb 0.11111111111111 0.22222222222222 0.19489025561716 121.760 > 73 74 Sb 0.44444444444444 0.22222222222222 0.19489025561716 121.760 > 73 75 Sb 0.77777777777778 0.22222222222222 0.19489025561716 121.760 > 73 76 Sb 0.11111111111111 0.55555555555556 0.19489025561716 121.760 > 73 77 Sb 0.44444444444444 0.55555555555556 0.19489025561716 121.760 > 73 78 Sb 0.77777777777778 0.55555555555556 0.19489025561716 121.760 > 73 79 Sb 0.11111111111111 0.88888888888889 0.19489025561716 121.760 > 73 80 Sb 0.44444444444444 0.88888888888889 0.19489025561716 121.760 > 73 81 Sb 0.77777777777778 0.88888888888889 0.19489025561716 121.760 > 73 82 Sb 0.11111111111111 0.22222222222222 0.69489025561716 121.760 > 73 83 Sb 0.44444444444444 0.22222222222222 0.69489025561716 121.760 > 73 84 Sb 0.77777777777778 0.22222222222222 0.69489025561716 121.760 > 73 85 Sb 0.11111111111111 0.55555555555556 0.69489025561716 121.760 > 73 86 Sb 0.44444444444444 0.55555555555556 0.69489025561716 121.760 > 73 87 Sb 0.77777777777778 0.55555555555556 0.69489025561716 121.760 > 73 88 Sb 0.11111111111111 0.88888888888889 0.69489025561716 121.760 > 73 89 Sb 0.44444444444444 0.88888888888889 0.69489025561716 121.760 > 73 90 Sb 0.77777777777778 0.88888888888889 0.69489025561716 121.760 > 73 91 Sb 0.22222222222222 0.11111111111111 0.44489025561716 121.760 > 91 92 Sb 0.55555555555556 0.11111111111111 0.44489025561716 121.760 > 91 93 Sb 0.88888888888889 0.11111111111111 0.44489025561716 121.760 > 91 94 Sb 0.22222222222222 0.44444444444444 0.44489025561716 121.760 > 91 95 Sb 0.55555555555556 0.44444444444444 0.44489025561716 121.760 > 91 96 Sb 0.88888888888889 0.44444444444444 0.44489025561716 121.760 > 91 97 Sb 0.22222222222222 0.77777777777778 0.44489025561716 121.760 > 91 98 Sb 0.55555555555556 0.77777777777778 0.44489025561716 121.760 > 91 99 Sb 0.88888888888889 0.77777777777778 0.44489025561716 121.760 > 91 100 Sb 0.22222222222222 0.11111111111111 0.94489025561716 121.760 > 91 101 Sb 0.55555555555556 0.11111111111111 0.94489025561716 121.760 > 91 102 Sb 0.88888888888889 0.11111111111111 0.94489025561716 121.760 > 91 103 Sb 0.22222222222222 0.44444444444444 0.94489025561716 121.760 > 91 104 Sb 0.55555555555556 0.44444444444444 0.94489025561716 121.760 > 91 105 Sb 0.88888888888889 0.44444444444444 0.94489025561716 121.760 > 91 106 Sb 0.22222222222222 0.77777777777778 0.94489025561716 121.760 > 91 107 Sb 0.55555555555556 0.77777777777778 0.94489025561716 121.760 > 91 108 Sb 0.88888888888889 0.77777777777778 0.94489025561716 121.760 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 14.3302164 0.0000000 0.0000000 -0.0000000 14.3302164 0.0000000 0.0000000 0.0000000 14.5791058 -------------------------- Born effective charges -------------------------- 1 Li 1.5227330 0.0000000 0.0000000 -0.0000000 1.5227330 0.0000000 0.0000000 0.0000000 1.3532410 2 Li 1.5227330 0.0000000 0.0000000 -0.0000000 1.5227330 0.0000000 0.0000000 0.0000000 1.3532410 3 Be 0.7524242 0.0000000 0.0000000 -0.0000000 0.7524242 0.0000000 0.0000000 0.0000000 0.6300752 4 Be 0.7524242 0.0000000 0.0000000 -0.0000000 0.7524242 0.0000000 0.0000000 0.0000000 0.6300752 5 Sb -2.2751571 -0.0000000 0.0000000 0.0000000 -2.2751571 0.0000000 0.0000000 0.0000000 -1.9833163 6 Sb -2.2751571 -0.0000000 0.0000000 0.0000000 -2.2751571 0.0000000 0.0000000 0.0000000 -1.9833163 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] 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 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:23:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:23:59]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.138511198680861 0.000000000000000 0.000000000000000 b -2.069255599340431 3.584055831904014 0.000000000000000 c 0.000000000000000 0.000000000000000 6.697780920000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.15416716941028 6.941 2 Li 0.00000000000000 0.00000000000000 0.65416716941028 6.941 3 Be 0.33333333333333 0.66666666666667 0.00605231935538 9.012 4 Be 0.66666666666667 0.33333333333333 0.50605231935538 9.012 5 Sb 0.33333333333333 0.66666666666667 0.38978051123433 121.760 6 Sb 0.66666666666667 0.33333333333333 0.88978051123433 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.415533596042584 0.000000000000000 0.000000000000000 b -6.207766798021293 10.752167495712042 0.000000000000000 c 0.000000000000000 0.000000000000000 13.395561839999999 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.07708358470514 6.941 > 1 2 Li 0.33333333333333 0.00000000000000 0.07708358470514 6.941 > 1 3 Li 0.66666666666667 0.00000000000000 0.07708358470514 6.941 > 1 4 Li 0.00000000000000 0.33333333333333 0.07708358470514 6.941 > 1 5 Li 0.33333333333333 0.33333333333333 0.07708358470514 6.941 > 1 6 Li 0.66666666666667 0.33333333333333 0.07708358470514 6.941 > 1 7 Li 0.00000000000000 0.66666666666667 0.07708358470514 6.941 > 1 8 Li 0.33333333333333 0.66666666666667 0.07708358470514 6.941 > 1 9 Li 0.66666666666667 0.66666666666667 0.07708358470514 6.941 > 1 10 Li 0.00000000000000 0.00000000000000 0.57708358470514 6.941 > 1 11 Li 0.33333333333333 0.00000000000000 0.57708358470514 6.941 > 1 12 Li 0.66666666666667 0.00000000000000 0.57708358470514 6.941 > 1 13 Li 0.00000000000000 0.33333333333333 0.57708358470514 6.941 > 1 14 Li 0.33333333333333 0.33333333333333 0.57708358470514 6.941 > 1 15 Li 0.66666666666667 0.33333333333333 0.57708358470514 6.941 > 1 16 Li 0.00000000000000 0.66666666666667 0.57708358470514 6.941 > 1 17 Li 0.33333333333333 0.66666666666667 0.57708358470514 6.941 > 1 18 Li 0.66666666666667 0.66666666666667 0.57708358470514 6.941 > 1 19 Li 0.00000000000000 0.00000000000000 0.32708358470514 6.941 > 19 20 Li 0.33333333333333 0.00000000000000 0.32708358470514 6.941 > 19 21 Li 0.66666666666667 0.00000000000000 0.32708358470514 6.941 > 19 22 Li 0.00000000000000 0.33333333333333 0.32708358470514 6.941 > 19 23 Li 0.33333333333333 0.33333333333333 0.32708358470514 6.941 > 19 24 Li 0.66666666666667 0.33333333333333 0.32708358470514 6.941 > 19 25 Li 0.00000000000000 0.66666666666667 0.32708358470514 6.941 > 19 26 Li 0.33333333333333 0.66666666666667 0.32708358470514 6.941 > 19 27 Li 0.66666666666667 0.66666666666667 0.32708358470514 6.941 > 19 28 Li 0.00000000000000 0.00000000000000 0.82708358470514 6.941 > 19 29 Li 0.33333333333333 0.00000000000000 0.82708358470514 6.941 > 19 30 Li 0.66666666666667 0.00000000000000 0.82708358470514 6.941 > 19 31 Li 0.00000000000000 0.33333333333333 0.82708358470514 6.941 > 19 32 Li 0.33333333333333 0.33333333333333 0.82708358470514 6.941 > 19 33 Li 0.66666666666667 0.33333333333333 0.82708358470514 6.941 > 19 34 Li 0.00000000000000 0.66666666666667 0.82708358470514 6.941 > 19 35 Li 0.33333333333333 0.66666666666667 0.82708358470514 6.941 > 19 36 Li 0.66666666666667 0.66666666666667 0.82708358470514 6.941 > 19 37 Be 0.11111111111111 0.22222222222222 0.00302615967769 9.012 > 37 38 Be 0.44444444444444 0.22222222222222 0.00302615967769 9.012 > 37 39 Be 0.77777777777778 0.22222222222222 0.00302615967769 9.012 > 37 40 Be 0.11111111111111 0.55555555555556 0.00302615967769 9.012 > 37 41 Be 0.44444444444444 0.55555555555556 0.00302615967769 9.012 > 37 42 Be 0.77777777777778 0.55555555555556 0.00302615967769 9.012 > 37 43 Be 0.11111111111111 0.88888888888889 0.00302615967769 9.012 > 37 44 Be 0.44444444444444 0.88888888888889 0.00302615967769 9.012 > 37 45 Be 0.77777777777778 0.88888888888889 0.00302615967769 9.012 > 37 46 Be 0.11111111111111 0.22222222222222 0.50302615967769 9.012 > 37 47 Be 0.44444444444444 0.22222222222222 0.50302615967769 9.012 > 37 48 Be 0.77777777777778 0.22222222222222 0.50302615967769 9.012 > 37 49 Be 0.11111111111111 0.55555555555556 0.50302615967769 9.012 > 37 50 Be 0.44444444444444 0.55555555555556 0.50302615967769 9.012 > 37 51 Be 0.77777777777778 0.55555555555556 0.50302615967769 9.012 > 37 52 Be 0.11111111111111 0.88888888888889 0.50302615967769 9.012 > 37 53 Be 0.44444444444444 0.88888888888889 0.50302615967769 9.012 > 37 54 Be 0.77777777777778 0.88888888888889 0.50302615967769 9.012 > 37 55 Be 0.22222222222222 0.11111111111111 0.25302615967769 9.012 > 55 56 Be 0.55555555555556 0.11111111111111 0.25302615967769 9.012 > 55 57 Be 0.88888888888889 0.11111111111111 0.25302615967769 9.012 > 55 58 Be 0.22222222222222 0.44444444444444 0.25302615967769 9.012 > 55 59 Be 0.55555555555556 0.44444444444444 0.25302615967769 9.012 > 55 60 Be 0.88888888888889 0.44444444444444 0.25302615967769 9.012 > 55 61 Be 0.22222222222222 0.77777777777778 0.25302615967769 9.012 > 55 62 Be 0.55555555555556 0.77777777777778 0.25302615967769 9.012 > 55 63 Be 0.88888888888889 0.77777777777778 0.25302615967769 9.012 > 55 64 Be 0.22222222222222 0.11111111111111 0.75302615967769 9.012 > 55 65 Be 0.55555555555556 0.11111111111111 0.75302615967769 9.012 > 55 66 Be 0.88888888888889 0.11111111111111 0.75302615967769 9.012 > 55 67 Be 0.22222222222222 0.44444444444444 0.75302615967769 9.012 > 55 68 Be 0.55555555555556 0.44444444444444 0.75302615967769 9.012 > 55 69 Be 0.88888888888889 0.44444444444444 0.75302615967769 9.012 > 55 70 Be 0.22222222222222 0.77777777777778 0.75302615967769 9.012 > 55 71 Be 0.55555555555556 0.77777777777778 0.75302615967769 9.012 > 55 72 Be 0.88888888888889 0.77777777777778 0.75302615967769 9.012 > 55 73 Sb 0.11111111111111 0.22222222222222 0.19489025561716 121.760 > 73 74 Sb 0.44444444444444 0.22222222222222 0.19489025561716 121.760 > 73 75 Sb 0.77777777777778 0.22222222222222 0.19489025561716 121.760 > 73 76 Sb 0.11111111111111 0.55555555555556 0.19489025561716 121.760 > 73 77 Sb 0.44444444444444 0.55555555555556 0.19489025561716 121.760 > 73 78 Sb 0.77777777777778 0.55555555555556 0.19489025561716 121.760 > 73 79 Sb 0.11111111111111 0.88888888888889 0.19489025561716 121.760 > 73 80 Sb 0.44444444444444 0.88888888888889 0.19489025561716 121.760 > 73 81 Sb 0.77777777777778 0.88888888888889 0.19489025561716 121.760 > 73 82 Sb 0.11111111111111 0.22222222222222 0.69489025561716 121.760 > 73 83 Sb 0.44444444444444 0.22222222222222 0.69489025561716 121.760 > 73 84 Sb 0.77777777777778 0.22222222222222 0.69489025561716 121.760 > 73 85 Sb 0.11111111111111 0.55555555555556 0.69489025561716 121.760 > 73 86 Sb 0.44444444444444 0.55555555555556 0.69489025561716 121.760 > 73 87 Sb 0.77777777777778 0.55555555555556 0.69489025561716 121.760 > 73 88 Sb 0.11111111111111 0.88888888888889 0.69489025561716 121.760 > 73 89 Sb 0.44444444444444 0.88888888888889 0.69489025561716 121.760 > 73 90 Sb 0.77777777777778 0.88888888888889 0.69489025561716 121.760 > 73 91 Sb 0.22222222222222 0.11111111111111 0.44489025561716 121.760 > 91 92 Sb 0.55555555555556 0.11111111111111 0.44489025561716 121.760 > 91 93 Sb 0.88888888888889 0.11111111111111 0.44489025561716 121.760 > 91 94 Sb 0.22222222222222 0.44444444444444 0.44489025561716 121.760 > 91 95 Sb 0.55555555555556 0.44444444444444 0.44489025561716 121.760 > 91 96 Sb 0.88888888888889 0.44444444444444 0.44489025561716 121.760 > 91 97 Sb 0.22222222222222 0.77777777777778 0.44489025561716 121.760 > 91 98 Sb 0.55555555555556 0.77777777777778 0.44489025561716 121.760 > 91 99 Sb 0.88888888888889 0.77777777777778 0.44489025561716 121.760 > 91 100 Sb 0.22222222222222 0.11111111111111 0.94489025561716 121.760 > 91 101 Sb 0.55555555555556 0.11111111111111 0.94489025561716 121.760 > 91 102 Sb 0.88888888888889 0.11111111111111 0.94489025561716 121.760 > 91 103 Sb 0.22222222222222 0.44444444444444 0.94489025561716 121.760 > 91 104 Sb 0.55555555555556 0.44444444444444 0.94489025561716 121.760 > 91 105 Sb 0.88888888888889 0.44444444444444 0.94489025561716 121.760 > 91 106 Sb 0.22222222222222 0.77777777777778 0.94489025561716 121.760 > 91 107 Sb 0.55555555555556 0.77777777777778 0.94489025561716 121.760 > 91 108 Sb 0.88888888888889 0.77777777777778 0.94489025561716 121.760 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 14.3302164 0.0000000 0.0000000 -0.0000000 14.3302164 0.0000000 0.0000000 0.0000000 14.5791058 -------------------------- Born effective charges -------------------------- 1 Li 1.5227330 0.0000000 0.0000000 -0.0000000 1.5227330 0.0000000 0.0000000 0.0000000 1.3532410 2 Li 1.5227330 0.0000000 0.0000000 -0.0000000 1.5227330 0.0000000 0.0000000 0.0000000 1.3532410 3 Be 0.7524242 0.0000000 0.0000000 -0.0000000 0.7524242 0.0000000 0.0000000 0.0000000 0.6300752 4 Be 0.7524242 0.0000000 0.0000000 -0.0000000 0.7524242 0.0000000 0.0000000 0.0000000 0.6300752 5 Sb -2.2751571 -0.0000000 0.0000000 0.0000000 -2.2751571 0.0000000 0.0000000 0.0000000 -1.9833163 6 Sb -2.2751571 -0.0000000 0.0000000 0.0000000 -2.2751571 0.0000000 0.0000000 0.0000000 -1.9833163 ---------------------------------------------------------------------------- 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 (xx) 0.00000000 (xx) --------------------------- 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 ... [ 14 14 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.90, Number of G-points: 313, Lambda: 0.35 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/96) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.729 ( 0.000 -0.000 -0.000) 0.000 2.729 ( 0.000 0.000 0.000) 0.000 4.485 ( -0.000 -0.000 -0.000) 0.000 6.897 ( 0.000 -0.000 -0.000) 0.000 7.888 ( 0.000 -0.000 -0.000) 0.000 7.888 ( 0.000 -0.000 0.000) 0.000 8.520 ( 0.000 -0.000 -0.000) 0.000 8.520 ( 0.000 0.000 0.000) 0.000 9.172 ( -0.000 -0.000 0.000) 0.000 11.650 ( 0.000 -0.000 -0.000) 0.000 12.975 ( -0.000 -0.000 -0.000) 0.000 13.464 ( 0.000 -0.000 0.000) 0.000 13.464 ( 0.000 -0.000 -0.000) 0.000 13.880 ( 0.000 -0.000 0.000) 0.000 13.880 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/96) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.528 ( 22.370 12.915 0.000) 25.830 0.626 ( 27.520 15.889 0.000) 31.777 1.026 ( 43.037 24.848 0.000) 49.695 2.757 ( 2.409 1.391 0.000) 2.782 2.826 ( 8.031 4.637 0.000) 9.273 4.444 ( -3.484 -2.011 0.000) 4.023 6.875 ( -1.878 -1.085 0.000) 2.169 7.859 ( -2.311 -1.334 0.000) 2.668 7.913 ( 2.007 1.159 0.000) 2.318 8.500 ( -1.795 -1.036 0.000) 2.073 9.122 ( -4.395 -2.537 0.000) 5.074 9.826 ( -8.134 -4.696 0.000) 9.393 11.678 ( 2.306 1.332 0.000) 2.663 12.834 ( -11.019 -6.362 0.000) 12.723 13.487 ( 1.737 1.003 0.000) 2.006 13.582 ( 8.940 5.161 0.000) 10.323 13.878 ( -0.188 -0.108 0.000) 0.217 13.971 ( 3.488 2.014 0.000) 4.027 ======================= Grid point 2 (3/96) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.018 ( 20.027 11.563 0.000) 23.125 1.239 ( 25.707 14.842 0.000) 29.683 1.968 ( 38.230 22.072 0.000) 44.144 2.833 ( 3.941 2.275 0.000) 4.550 3.065 ( 11.870 6.853 0.000) 13.706 4.332 ( -6.059 -3.498 0.000) 6.996 6.814 ( -3.352 -1.935 0.000) 3.870 7.797 ( -2.719 -1.570 0.000) 3.140 7.968 ( 2.373 1.370 0.000) 2.741 8.438 ( -3.505 -2.023 0.000) 4.047 8.970 ( -8.711 -5.029 0.000) 10.058 9.576 ( -12.885 -7.439 0.000) 14.878 11.745 ( 3.242 1.872 0.000) 3.744 12.520 ( -15.298 -8.832 0.000) 17.664 13.523 ( 0.861 0.497 0.000) 0.994 13.817 ( 10.230 5.906 0.000) 11.812 13.873 ( -0.146 -0.084 0.000) 0.168 14.097 ( 7.835 4.523 0.000) 9.047 ======================= Grid point 3 (4/96) ======================= q-point: ( 0.21 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( 16.801 9.700 0.000) 19.400 1.802 ( 23.058 13.313 0.000) 26.625 2.762 ( 30.312 17.501 0.000) 35.002 2.927 ( 4.009 2.315 0.000) 4.630 3.337 ( 11.258 6.500 0.000) 13.000 4.176 ( -7.255 -4.189 0.000) 8.377 6.727 ( -3.998 -2.309 0.000) 4.617 7.749 ( -1.257 -0.726 0.000) 1.451 8.001 ( -0.037 -0.022 0.000) 0.043 8.342 ( -4.806 -2.775 0.000) 5.550 8.731 ( -11.590 -6.691 0.000) 13.383 9.263 ( -13.727 -7.925 0.000) 15.851 11.815 ( 2.472 1.427 0.000) 2.854 12.179 ( -13.226 -7.636 0.000) 15.272 13.506 ( -2.604 -1.504 0.000) 3.007 13.873 ( 0.053 0.031 0.000) 0.061 14.004 ( 5.837 3.370 0.000) 6.740 14.340 ( 12.591 7.269 0.000) 14.538 ======================= Grid point 4 (5/96) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.790 ( 13.371 7.720 0.000) 15.440 2.292 ( 19.262 11.121 0.000) 22.242 3.006 ( 2.658 1.535 0.000) 3.070 3.319 ( 16.282 9.400 0.000) 18.800 3.589 ( 11.657 6.730 0.000) 13.460 4.012 ( -6.477 -3.739 0.000) 7.479 6.638 ( -3.623 -2.092 0.000) 4.183 7.743 ( 0.701 0.405 0.000) 0.810 7.940 ( -5.569 -3.215 0.000) 6.430 8.223 ( -5.345 -3.086 0.000) 6.171 8.473 ( -9.929 -5.733 0.000) 11.465 8.971 ( -11.054 -6.382 0.000) 12.764 11.825 ( -2.603 -1.503 0.000) 3.006 11.968 ( -3.905 -2.255 0.000) 4.509 13.408 ( -5.588 -3.226 0.000) 6.453 13.869 ( -0.510 -0.295 0.000) 0.589 14.101 ( 2.833 1.636 0.000) 3.272 14.632 ( 12.088 6.979 0.000) 13.958 ======================= Grid point 5 (6/96) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.058 ( 9.920 5.728 0.000) 11.455 2.678 ( 14.023 8.096 0.000) 16.192 3.045 ( 0.687 0.397 0.000) 0.794 3.510 ( 2.931 1.692 0.000) 3.385 3.772 ( -1.780 -1.028 0.000) 2.055 3.991 ( 8.576 4.951 0.000) 9.903 6.567 ( -2.450 -1.415 0.000) 2.829 7.764 ( -8.554 -4.939 0.000) 9.877 7.775 ( 1.953 1.128 0.000) 2.256 8.103 ( -4.930 -2.846 0.000) 5.693 8.288 ( -6.382 -3.685 0.000) 7.369 8.771 ( -6.252 -3.609 0.000) 7.219 11.755 ( -1.733 -1.001 0.000) 2.001 11.935 ( -0.970 -0.560 0.000) 1.120 13.267 ( -6.162 -3.557 0.000) 7.115 13.848 ( -1.168 -0.674 0.000) 1.349 14.143 ( 1.005 0.580 0.000) 1.160 14.875 ( 8.740 5.046 0.000) 10.092 ======================= Grid point 6 (7/96) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.241 ( 5.739 3.314 0.000) 6.627 2.925 ( 7.221 4.169 0.000) 8.339 3.044 ( -0.525 -0.303 0.000) 0.606 3.540 ( 0.802 0.463 0.000) 0.926 3.671 ( -4.634 -2.676 0.000) 5.351 4.195 ( 6.696 3.866 0.000) 7.732 6.527 ( -1.075 -0.621 0.000) 1.241 7.596 ( -5.390 -3.112 0.000) 6.224 7.824 ( 2.147 1.240 0.000) 2.479 8.003 ( -3.587 -2.071 0.000) 4.142 8.173 ( -3.586 -2.071 0.000) 4.141 8.675 ( -2.412 -1.393 0.000) 2.786 11.759 ( 1.749 1.010 0.000) 2.020 11.895 ( -2.490 -1.438 0.000) 2.875 13.145 ( -4.010 -2.315 0.000) 4.630 13.822 ( -0.971 -0.561 0.000) 1.121 14.154 ( 0.147 0.085 0.000) 0.169 15.028 ( 4.468 2.579 0.000) 5.159 ======================= Grid point 7 (8/96) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.310 ( 0.000 0.000 0.000) 0.000 3.007 ( 0.000 0.000 0.000) 0.000 3.035 ( 0.000 0.000 0.000) 0.000 3.571 ( 0.000 0.000 0.000) 0.000 3.591 ( -0.000 -0.000 0.000) 0.000 4.273 ( 0.000 0.000 0.000) 0.000 6.515 ( 0.000 0.000 0.000) 0.000 7.532 ( 0.000 0.000 0.000) 0.000 7.857 ( 0.000 0.000 0.000) 0.000 7.954 ( 0.000 0.000 0.000) 0.000 8.130 ( 0.000 0.000 0.000) 0.000 8.649 ( 0.000 0.000 0.000) 0.000 11.807 ( 0.000 0.000 0.000) 0.000 11.840 ( 0.000 0.000 0.000) 0.000 13.097 ( 0.000 0.000 0.000) 0.000 13.810 ( 0.000 0.000 0.000) 0.000 14.155 ( 0.000 0.000 0.000) 0.000 15.079 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 16 (9/96) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( 13.146 22.769 0.000) 26.291 1.079 ( 15.169 26.273 0.000) 30.337 1.713 ( 22.423 38.839 0.000) 44.847 2.815 ( 2.437 4.221 0.000) 4.874 2.988 ( 6.283 10.883 0.000) 12.566 4.367 ( -3.179 -5.506 0.000) 6.358 6.834 ( -1.747 -3.027 0.000) 3.495 7.850 ( -0.886 -1.535 0.000) 1.772 7.917 ( 0.791 1.371 0.000) 1.583 8.457 ( -1.858 -3.219 0.000) 3.717 9.021 ( -4.362 -7.555 0.000) 8.724 9.652 ( -6.954 -12.045 0.000) 13.908 11.726 ( 1.843 3.192 0.000) 3.686 12.612 ( -8.530 -14.775 0.000) 17.061 13.538 ( 1.581 2.738 0.000) 3.161 13.731 ( 4.911 8.506 0.000) 9.822 13.888 ( 1.248 2.161 0.000) 2.496 14.040 ( 2.828 4.899 0.000) 5.656 ======================= Grid point 17 (10/96) ======================= q-point: ( 0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( 12.175 21.280 0.000) 24.516 1.611 ( 18.247 21.182 0.000) 27.958 2.472 ( 26.168 26.673 0.000) 37.366 2.914 ( 2.892 5.690 0.000) 6.383 3.227 ( 9.198 8.765 0.000) 12.705 4.234 ( -5.281 -6.131 0.000) 8.092 6.760 ( -2.932 -3.400 0.000) 4.490 7.799 ( -3.543 0.938 0.000) 3.665 7.965 ( 3.043 -0.704 0.000) 3.124 8.373 ( -3.326 -4.505 0.000) 5.600 8.825 ( -8.247 -9.299 0.000) 12.429 9.374 ( -10.468 -12.248 0.000) 16.112 11.795 ( 2.313 2.983 0.000) 3.774 12.292 ( -11.111 -12.957 0.000) 17.069 13.564 ( -2.345 2.675 0.000) 3.558 13.818 ( 2.769 -2.493 0.000) 3.726 14.013 ( 2.536 10.576 0.000) 10.875 14.186 ( 10.163 3.943 0.000) 10.901 ======================= Grid point 18 (11/96) ======================= q-point: ( 0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.750 ( 8.597 19.852 0.000) 21.633 2.113 ( 17.369 17.193 0.000) 24.439 3.014 ( 1.787 6.277 0.000) 6.527 3.109 ( 21.075 16.397 0.000) 26.702 3.460 ( 9.722 5.469 0.000) 11.154 4.074 ( -5.983 -5.823 0.000) 8.349 6.672 ( -3.221 -3.092 0.000) 4.465 7.766 ( -1.806 1.893 0.000) 2.616 7.972 ( -1.377 -2.572 0.000) 2.918 8.260 ( -3.832 -5.102 0.000) 6.381 8.575 ( -9.468 -8.477 0.000) 12.708 9.074 ( -10.349 -10.491 0.000) 14.736 11.848 ( 0.094 1.694 0.000) 1.697 12.018 ( -7.129 -7.720 0.000) 10.509 13.502 ( -6.504 0.702 0.000) 6.542 13.833 ( 2.572 -3.452 0.000) 4.305 14.111 ( -0.370 6.356 0.000) 6.367 14.449 ( 14.284 3.414 0.000) 14.686 ======================= Grid point 19 (12/96) ======================= q-point: ( 0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.055 ( 4.946 17.837 0.000) 18.510 2.541 ( 14.131 13.494 0.000) 19.539 3.084 ( -0.853 6.164 0.000) 6.223 3.458 ( 6.653 4.753 0.000) 8.176 3.710 ( 11.336 4.789 0.000) 12.306 3.936 ( -2.129 -3.452 0.000) 4.056 6.594 ( -2.624 -2.150 0.000) 3.392 7.774 ( 0.177 2.348 0.000) 2.355 7.851 ( -7.163 -5.465 0.000) 9.010 8.149 ( -3.972 -3.820 0.000) 5.511 8.362 ( -6.943 -5.074 0.000) 8.599 8.832 ( -6.960 -7.317 0.000) 10.099 11.794 ( -3.935 -1.287 0.000) 4.140 11.937 ( -0.026 -0.975 0.000) 0.975 13.370 ( -8.157 -0.785 0.000) 8.195 13.836 ( 1.373 -2.811 0.000) 3.129 14.140 ( -0.761 1.781 0.000) 1.937 14.709 ( 12.979 0.514 0.000) 12.989 ======================= Grid point 20 (13/96) ======================= q-point: ( 0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.275 ( 1.415 15.102 0.000) 15.168 2.857 ( 8.760 9.781 0.000) 13.130 3.108 ( -3.145 5.904 0.000) 6.689 3.534 ( 0.992 1.059 0.000) 1.451 3.726 ( -4.560 -2.800 0.000) 5.352 4.071 ( 10.941 2.369 0.000) 11.194 6.542 ( -1.553 -0.945 0.000) 1.818 7.668 ( -6.936 -4.378 0.000) 8.202 7.812 ( 1.316 2.336 0.000) 2.681 8.045 ( -4.051 -2.831 0.000) 4.942 8.226 ( -4.865 -2.347 0.000) 5.401 8.694 ( -2.752 -3.967 0.000) 4.828 11.755 ( -0.290 0.902 0.000) 0.947 11.917 ( -1.462 -1.159 0.000) 1.866 13.227 ( -7.028 -0.588 0.000) 7.052 13.827 ( 0.087 -1.298 0.000) 1.300 14.130 ( 0.142 -2.185 0.000) 2.189 14.897 ( 9.983 -2.958 0.000) 10.412 ======================= Grid point 21 (14/96) ======================= q-point: ( 0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.398 ( -2.991 11.673 0.000) 12.050 3.028 ( 1.565 6.179 0.000) 6.374 3.103 ( -4.008 6.011 0.000) 7.225 3.559 ( 1.253 1.548 0.000) 1.992 3.625 ( -3.819 -1.910 0.000) 4.269 4.221 ( 5.213 -1.200 0.000) 5.349 6.520 ( -0.571 -0.012 0.000) 0.571 7.553 ( -2.855 -1.134 0.000) 3.072 7.859 ( 1.156 2.145 0.000) 2.437 7.962 ( -2.278 -2.078 0.000) 3.083 8.150 ( -2.302 -0.008 0.000) 2.302 8.643 ( -0.243 -1.793 0.000) 1.810 11.790 ( 2.065 1.870 0.000) 2.785 11.865 ( -2.715 -1.472 0.000) 3.088 13.135 ( -3.588 1.213 0.000) 3.788 13.818 ( -0.495 0.309 0.000) 0.584 14.112 ( 1.860 -4.368 0.000) 4.748 14.992 ( 6.270 -6.052 0.000) 8.714 ======================= Grid point 31 (15/96) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.797 ( 12.092 20.943 0.000) 24.183 2.047 ( 12.657 21.923 0.000) 25.314 2.980 ( 12.691 21.982 0.000) 25.382 3.050 ( 5.282 9.148 0.000) 10.564 3.394 ( 4.426 7.667 0.000) 8.853 4.097 ( -4.230 -7.326 0.000) 8.460 6.685 ( -2.259 -3.913 0.000) 4.518 7.806 ( -0.148 -0.256 0.000) 0.296 7.958 ( -0.338 -0.586 0.000) 0.677 8.266 ( -3.398 -5.886 0.000) 6.796 8.616 ( -6.371 -11.034 0.000) 12.741 9.112 ( -7.733 -13.394 0.000) 15.466 11.856 ( 1.629 2.822 0.000) 3.259 12.044 ( -6.428 -11.133 0.000) 12.856 13.594 ( -0.370 -0.641 0.000) 0.740 13.762 ( -1.438 -2.491 0.000) 2.877 14.240 ( 2.267 3.926 0.000) 4.533 14.244 ( 5.441 9.425 0.000) 10.883 ======================= Grid point 32 (16/96) ======================= q-point: ( 0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.173 ( 6.743 21.169 0.000) 22.217 2.465 ( 12.480 17.681 0.000) 21.642 3.161 ( 1.574 7.898 0.000) 8.053 3.404 ( 8.525 13.111 0.000) 15.639 3.549 ( 9.730 3.553 0.000) 10.359 3.952 ( -4.361 -6.177 0.000) 7.561 6.611 ( -2.174 -2.852 0.000) 3.586 7.804 ( -0.600 1.674 0.000) 1.778 7.895 ( -4.215 -5.496 0.000) 6.926 8.163 ( -2.441 -4.004 0.000) 4.690 8.415 ( -5.787 -7.037 0.000) 9.111 8.863 ( -6.827 -10.219 0.000) 12.290 11.855 ( -4.752 -2.459 0.000) 5.350 11.914 ( 1.349 -1.151 0.000) 1.773 13.516 ( -7.742 0.331 0.000) 7.749 13.743 ( 3.429 -5.300 0.000) 6.312 14.234 ( -5.491 5.329 0.000) 7.652 14.472 ( 12.702 -0.919 0.000) 12.735 ======================= Grid point 33 (17/96) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.447 ( 1.143 20.160 0.000) 20.193 2.816 ( 9.630 13.811 0.000) 16.837 3.239 ( -2.168 8.952 0.000) 9.211 3.529 ( 1.109 2.884 0.000) 3.090 3.753 ( 0.941 -0.538 0.000) 1.084 3.893 ( 8.519 -0.790 0.000) 8.556 6.558 ( -1.489 -1.365 0.000) 2.020 7.735 ( -6.259 -5.736 0.000) 8.489 7.822 ( 0.374 2.037 0.000) 2.071 8.081 ( -3.391 -3.082 0.000) 4.583 8.283 ( -4.267 -2.490 0.000) 4.940 8.691 ( -3.188 -6.522 0.000) 7.260 11.782 ( -1.859 0.061 0.000) 1.860 11.921 ( -0.177 -0.790 0.000) 0.810 13.369 ( -8.980 0.480 0.000) 8.993 13.761 ( 4.260 -4.445 0.000) 6.157 14.163 ( -5.756 0.422 0.000) 5.772 14.652 ( 11.990 -5.986 0.000) 13.401 ======================= Grid point 34 (18/96) ======================= q-point: ( 0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.614 ( -3.709 17.749 0.000) 18.132 3.061 ( 4.449 10.475 0.000) 11.381 3.267 ( -5.099 9.543 0.000) 10.819 3.560 ( 0.589 1.582 0.000) 1.688 3.674 ( -4.121 -2.242 0.000) 4.691 4.076 ( 9.489 -1.818 0.000) 9.661 6.532 ( -0.771 -0.082 0.000) 0.775 7.599 ( -4.202 -2.509 0.000) 4.894 7.857 ( 1.422 1.831 0.000) 2.318 7.990 ( -3.483 -2.731 0.000) 4.426 8.207 ( -3.619 0.684 0.000) 3.683 8.618 ( 0.020 -3.664 0.000) 3.664 11.784 ( 0.708 1.733 0.000) 1.872 11.891 ( -1.866 -1.435 0.000) 2.354 13.241 ( -6.633 1.872 0.000) 6.892 13.802 ( 3.523 -1.092 0.000) 3.689 14.058 ( -3.293 -4.666 0.000) 5.711 14.763 ( 10.068 -10.020 0.000) 14.204 ======================= Grid point 35 (19/96) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.671 ( -8.532 14.779 0.000) 17.065 3.160 ( -3.734 6.468 0.000) 7.469 3.265 ( -5.598 9.696 0.000) 11.196 3.597 ( -0.681 1.179 0.000) 1.361 3.598 ( -0.100 0.172 0.000) 0.199 4.151 ( 3.303 -5.721 0.000) 6.606 6.526 ( -0.299 0.518 0.000) 0.599 7.549 ( -0.339 0.588 0.000) 0.679 7.900 ( -0.731 1.267 0.000) 1.463 7.923 ( 0.756 -1.309 0.000) 1.511 8.178 ( -1.612 2.792 0.000) 3.224 8.602 ( 1.383 -2.395 0.000) 2.766 11.819 ( -0.254 0.440 0.000) 0.508 11.848 ( -0.152 0.263 0.000) 0.304 13.191 ( -2.469 4.277 0.000) 4.938 13.839 ( -0.938 1.625 0.000) 1.876 13.992 ( 3.915 -6.781 0.000) 7.830 14.800 ( 7.288 -12.623 0.000) 14.575 ======================= Grid point 47 (20/96) ======================= q-point: ( 0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.554 ( 9.526 16.500 0.000) 19.052 2.801 ( 9.068 15.706 0.000) 18.136 3.308 ( 3.780 6.548 0.000) 7.560 3.571 ( 1.209 2.093 0.000) 2.417 3.671 ( 5.929 10.269 0.000) 11.857 3.836 ( -3.041 -5.267 0.000) 6.081 6.564 ( -1.015 -1.759 0.000) 2.031 7.761 ( -4.128 -7.150 0.000) 8.256 7.830 ( 0.611 1.059 0.000) 1.222 8.096 ( -1.982 -3.433 0.000) 3.964 8.310 ( -1.893 -3.278 0.000) 3.785 8.684 ( -4.277 -7.407 0.000) 8.553 11.803 ( -0.935 -1.619 0.000) 1.870 11.916 ( -0.023 -0.041 0.000) 0.047 13.490 ( -2.247 -3.892 0.000) 4.494 13.658 ( -1.005 -1.740 0.000) 2.009 14.279 ( -1.367 -2.368 0.000) 2.734 14.451 ( 0.309 0.534 0.000) 0.617 ======================= Grid point 48 (21/96) ======================= q-point: ( 0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.817 ( 1.896 16.188 0.000) 16.298 3.079 ( 6.628 12.278 0.000) 13.953 3.416 ( 0.113 8.143 0.000) 8.144 3.582 ( -1.481 2.049 0.000) 2.528 3.725 ( -4.273 -1.149 0.000) 4.424 3.882 ( 10.207 -0.802 0.000) 10.238 6.542 ( -0.488 -0.279 0.000) 0.562 7.635 ( -3.545 -4.013 0.000) 5.355 7.851 ( 0.749 0.941 0.000) 1.203 8.017 ( -2.909 -3.492 0.000) 4.545 8.272 ( -2.009 1.182 0.000) 2.330 8.578 ( -0.952 -4.801 0.000) 4.895 11.794 ( 0.047 0.964 0.000) 0.965 11.900 ( -0.941 -1.324 0.000) 1.624 13.379 ( -6.818 0.129 0.000) 6.819 13.684 ( 5.603 -2.255 0.000) 6.039 14.153 ( -9.221 -1.712 0.000) 9.378 14.490 ( 8.053 -9.468 0.000) 12.429 ======================= Grid point 49 (22/96) ======================= q-point: ( 0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.944 ( -4.780 14.521 0.000) 15.287 3.262 ( 1.368 9.226 0.000) 9.327 3.458 ( -5.027 8.508 0.000) 9.882 3.588 ( 1.133 1.010 0.000) 1.517 3.647 ( -3.792 -0.007 0.000) 3.792 4.004 ( 6.840 -5.198 0.000) 8.591 6.537 ( -0.323 0.500 0.000) 0.596 7.567 ( -1.547 -0.827 0.000) 1.754 7.881 ( 1.904 0.622 0.000) 2.003 7.938 ( -2.525 -2.328 0.000) 3.435 8.255 ( -2.866 3.914 0.000) 4.851 8.545 ( 1.557 -3.800 0.000) 4.106 11.816 ( 0.958 1.318 0.000) 1.629 11.864 ( -1.518 -1.191 0.000) 1.929 13.292 ( -4.454 2.888 0.000) 5.308 13.795 ( 7.900 0.766 0.000) 7.937 13.965 ( -8.476 -4.121 0.000) 9.424 14.522 ( 8.667 -13.349 0.000) 15.916 ======================= Grid point 62 (23/96) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.069 ( 5.055 8.756 0.000) 10.110 3.295 ( 5.278 9.141 0.000) 10.555 3.555 ( 3.418 5.920 0.000) 6.836 3.575 ( -1.497 -2.593 0.000) 2.995 3.722 ( -0.364 -0.631 0.000) 0.728 3.872 ( 0.270 0.467 0.000) 0.539 6.543 ( 0.152 0.263 0.000) 0.304 7.577 ( -1.078 -1.868 0.000) 2.157 7.866 ( 0.491 0.850 0.000) 0.982 7.948 ( -1.800 -3.118 0.000) 3.601 8.314 ( 1.458 2.526 0.000) 2.917 8.499 ( -1.797 -3.113 0.000) 3.595 11.815 ( 0.637 1.104 0.000) 1.275 11.871 ( -0.896 -1.551 0.000) 1.791 13.359 ( -1.047 -1.813 0.000) 2.094 13.710 ( 2.919 5.056 0.000) 5.838 14.069 ( -4.237 -7.338 0.000) 8.474 14.328 ( -3.090 -5.351 0.000) 6.179 ======================= Grid point 63 (24/96) ======================= q-point: ( 0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.157 ( -3.440 5.959 0.000) 6.881 3.412 ( -3.103 5.374 0.000) 6.206 3.520 ( 0.916 -1.586 0.000) 1.831 3.660 ( -1.222 2.117 0.000) 2.444 3.667 ( -2.614 4.528 0.000) 5.229 3.886 ( 3.273 -5.670 0.000) 6.547 6.547 ( -0.181 0.313 0.000) 0.361 7.559 ( 0.060 -0.104 0.000) 0.120 7.886 ( 0.008 -0.013 0.000) 0.015 7.905 ( 0.489 -0.847 0.000) 0.978 8.347 ( -2.742 4.750 0.000) 5.485 8.463 ( 2.453 -4.249 0.000) 4.906 11.833 ( -0.217 0.376 0.000) 0.435 11.847 ( 0.230 -0.399 0.000) 0.460 13.336 ( -0.681 1.179 0.000) 1.361 13.831 ( -1.007 1.744 0.000) 2.014 13.919 ( -0.040 0.070 0.000) 0.081 14.281 ( 5.058 -8.762 0.000) 10.117 ======================= Grid point 211 (25/96) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( -0.000 0.000 29.776) 29.776 0.654 ( -0.000 -0.000 29.776) 29.776 1.081 ( -0.000 0.000 49.740) 49.740 2.663 ( 0.000 0.000 -6.094) 6.094 2.663 ( -0.000 0.000 -6.094) 6.094 4.403 ( 0.000 -0.000 -7.843) 7.843 7.933 ( 0.000 0.000 4.033) 4.033 7.933 ( 0.000 0.000 4.033) 4.033 7.986 ( 0.000 -0.000 4.591) 4.591 8.499 ( 0.000 -0.000 -1.966) 1.966 8.499 ( 0.000 0.000 -1.966) 1.966 9.096 ( 0.000 0.000 -6.988) 6.988 11.891 ( -0.000 0.000 1.458) 1.458 12.883 ( 0.000 -0.000 -8.305) 8.305 13.511 ( 0.000 0.000 4.169) 4.169 13.511 ( -0.000 0.000 4.169) 4.169 13.884 ( -0.000 -0.000 0.292) 0.292 13.884 ( 0.000 0.000 0.292) 0.292 ======================= Grid point 212 (26/96) ======================= q-point: ( 0.07 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( 14.005 8.086 23.116) 28.211 0.886 ( 16.893 9.753 22.155) 29.519 1.477 ( 29.292 16.912 34.050) 47.994 2.695 ( 2.730 1.576 -5.749) 6.556 2.765 ( 8.365 4.829 -5.729) 11.230 4.367 ( -2.984 -1.723 -7.293) 8.066 7.304 ( -20.236 -11.683 24.587) 33.919 7.904 ( -2.332 -1.347 4.027) 4.844 7.948 ( 1.238 0.715 3.230) 3.532 8.478 ( -1.848 -1.067 -2.030) 2.945 9.049 ( -4.057 -2.342 -6.613) 8.104 9.259 ( 20.058 11.581 -28.639) 36.833 11.790 ( -4.570 -2.638 4.875) 7.184 12.751 ( -10.522 -6.075 -7.569) 14.315 13.529 ( 1.367 0.789 3.765) 4.082 13.619 ( 8.514 4.916 3.465) 10.424 13.880 ( -0.333 -0.192 0.153) 0.414 13.952 ( 4.877 2.815 -0.558) 5.659 ======================= Grid point 213 (27/96) ======================= q-point: ( 0.14 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( 16.825 9.714 15.953) 25.138 1.335 ( 20.925 12.081 10.760) 26.450 2.223 ( 33.039 19.075 20.719) 43.413 2.781 ( 4.455 2.572 -4.860) 7.077 3.011 ( 12.045 6.954 -5.157) 14.833 4.271 ( -5.169 -2.985 -5.750) 8.288 7.013 ( -8.325 -4.806 15.945) 18.619 7.840 ( -2.861 -1.652 3.884) 5.099 7.980 ( 1.150 0.664 1.063) 1.701 8.416 ( -3.533 -2.040 -2.132) 4.603 8.909 ( -8.038 -4.641 -5.455) 10.766 9.381 ( -4.850 -2.800 -15.278) 16.273 11.750 ( 0.547 0.316 0.518) 0.816 12.449 ( -14.694 -8.484 -6.425) 18.143 13.555 ( 0.419 0.242 2.880) 2.921 13.850 ( 10.300 5.947 2.985) 12.262 13.870 ( -0.471 -0.272 -0.305) 0.624 14.101 ( 8.436 4.870 0.393) 9.749 ======================= Grid point 214 (28/96) ======================= q-point: ( 0.21 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.582 ( 15.261 8.811 12.076) 21.362 1.815 ( 20.341 11.744 3.064) 23.687 2.888 ( 4.579 2.644 -3.722) 6.466 2.931 ( 27.552 15.907 13.858) 34.701 3.279 ( 10.653 6.150 -5.608) 13.519 4.141 ( -5.899 -3.406 -3.259) 7.551 6.853 ( -6.044 -3.490 10.956) 12.990 7.786 ( -1.558 -0.900 3.433) 3.876 7.983 ( -1.360 -0.785 -1.751) 2.352 8.319 ( -4.707 -2.717 -2.064) 5.814 8.690 ( -10.541 -6.086 -3.535) 12.674 9.175 ( -11.225 -6.481 -7.695) 15.074 11.783 ( 1.727 0.997 -2.502) 3.200 12.124 ( -12.452 -7.189 -4.891) 15.188 13.530 ( -2.825 -1.631 2.192) 3.930 13.861 ( -0.438 -0.253 -1.149) 1.255 14.046 ( 6.526 3.768 3.741) 8.413 14.350 ( 12.599 7.274 0.794) 14.570 ======================= Grid point 215 (29/96) ======================= q-point: ( 0.29 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.901 ( 12.434 7.178 9.825) 17.397 2.255 ( 17.609 10.167 -1.777) 20.411 2.980 ( 3.203 1.849 -2.560) 4.498 3.398 ( 9.188 5.305 1.932) 10.784 3.538 ( 14.706 8.491 -0.537) 16.990 4.019 ( -3.979 -2.298 0.491) 4.621 6.729 ( -4.778 -2.758 8.136) 9.830 7.772 ( 0.319 0.184 2.707) 2.732 7.896 ( -6.387 -3.688 -4.196) 8.485 8.205 ( -5.080 -2.933 -1.671) 6.099 8.458 ( -8.825 -5.095 -1.134) 10.253 8.920 ( -10.088 -5.824 -4.669) 12.549 11.792 ( -1.964 -1.134 -2.807) 3.608 11.926 ( -3.777 -2.181 -3.680) 5.707 13.430 ( -5.578 -3.220 2.017) 6.749 13.845 ( -0.999 -0.577 -2.189) 2.474 14.162 ( 3.774 2.179 5.450) 6.978 14.640 ( 11.952 6.901 0.552) 13.812 ======================= Grid point 216 (30/96) ======================= q-point: ( 0.36 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.151 ( 9.232 5.330 8.250) 13.480 2.611 ( 13.022 7.518 -4.688) 15.750 3.030 ( 1.165 0.673 -1.490) 2.007 3.483 ( 0.750 0.433 -6.439) 6.497 3.753 ( 0.948 0.547 2.768) 2.976 4.038 ( 6.814 3.934 2.873) 8.376 6.637 ( -3.114 -1.798 6.388) 7.330 7.713 ( -8.450 -4.879 -4.771) 10.861 7.796 ( 1.602 0.925 1.921) 2.666 8.093 ( -4.572 -2.640 -0.993) 5.372 8.293 ( -5.732 -3.309 0.544) 6.641 8.735 ( -5.810 -3.355 -3.324) 7.487 11.737 ( -1.265 -0.730 -1.506) 2.098 11.897 ( -0.654 -0.377 -3.335) 3.419 13.291 ( -6.036 -3.485 2.206) 7.310 13.815 ( -1.524 -0.880 -3.081) 3.548 14.225 ( 1.889 1.091 7.331) 7.648 14.880 ( 8.628 4.981 0.258) 9.966 ======================= Grid point 217 (31/96) ======================= q-point: ( 0.43 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.321 ( 5.300 3.060 7.095) 9.370 2.841 ( 6.703 3.870 -6.198) 9.916 3.039 ( -0.201 -0.116 -0.630) 0.671 3.481 ( -0.315 -0.182 -8.623) 8.631 3.707 ( -2.795 -1.614 5.865) 6.694 4.200 ( 5.349 3.088 -0.010) 6.176 6.586 ( -1.380 -0.797 5.431) 5.660 7.549 ( -5.180 -2.990 -4.327) 7.382 7.838 ( 1.890 1.091 1.265) 2.523 8.001 ( -3.279 -1.893 -0.265) 3.795 8.190 ( -3.168 -1.829 1.614) 3.999 8.646 ( -2.207 -1.274 -2.688) 3.704 11.746 ( 1.724 0.996 -1.058) 2.255 11.867 ( -2.014 -1.163 -2.478) 3.398 13.172 ( -3.899 -2.251 2.490) 5.145 13.782 ( -1.152 -0.665 -3.646) 3.881 14.254 ( 0.689 0.398 8.791) 8.827 15.031 ( 4.412 2.547 0.070) 5.095 ======================= Grid point 218 (32/96) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.384 ( 0.000 0.000 6.620) 6.620 2.917 ( 0.000 0.000 -6.608) 6.608 3.034 ( 0.000 0.000 -0.266) 0.266 3.479 ( 0.000 0.000 -9.773) 9.773 3.669 ( 0.000 0.000 7.540) 7.540 4.262 ( 0.000 0.000 -1.295) 1.295 6.571 ( 0.000 0.000 5.121) 5.121 7.488 ( 0.000 0.000 -4.088) 4.088 7.868 ( 0.000 0.000 0.924) 0.924 7.956 ( 0.000 0.000 0.137) 0.137 8.153 ( 0.000 0.000 2.060) 2.060 8.622 ( 0.000 0.000 -2.477) 2.477 11.790 ( 0.000 0.000 -1.407) 1.407 11.820 ( 0.000 0.000 -1.652) 1.652 13.125 ( 0.000 0.000 2.620) 2.620 13.768 ( 0.000 0.000 -3.837) 3.837 14.261 ( 0.000 0.000 9.344) 9.344 15.081 ( 0.000 0.000 0.009) 0.009 ======================= Grid point 227 (33/96) ======================= q-point: ( 0.07 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.127 ( 10.686 18.508 17.122) 27.384 1.201 ( 11.653 20.184 13.158) 26.764 2.009 ( 18.815 32.588 23.709) 44.476 2.762 ( 2.791 4.834 -5.004) 7.497 2.931 ( 6.399 11.083 -5.359) 13.874 4.302 ( -2.718 -4.707 -6.247) 8.280 7.068 ( -5.689 -9.854 17.930) 21.235 7.889 ( -1.045 -1.810 3.526) 4.099 7.943 ( 0.281 0.486 2.263) 2.332 8.434 ( -1.935 -3.352 -2.212) 4.458 8.956 ( -4.001 -6.929 -5.773) 9.866 9.398 ( -0.471 -0.816 -18.662) 18.686 11.749 ( -0.254 -0.440 1.780) 1.851 12.538 ( -8.213 -14.225 -6.744) 17.756 13.568 ( 1.274 2.207 2.799) 3.785 13.764 ( 4.551 7.883 2.997) 9.583 13.890 ( 1.392 2.410 0.091) 2.785 14.041 ( 3.345 5.794 0.208) 6.694 ======================= Grid point 228 (34/96) ======================= q-point: ( 0.14 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.509 ( 10.808 19.064 12.413) 25.186 1.639 ( 16.289 17.551 4.917) 24.445 2.671 ( 23.149 23.993 16.051) 37.002 2.875 ( 3.374 6.807 -3.528) 8.376 3.171 ( 9.110 8.429 -5.383) 13.528 4.188 ( -4.426 -5.142 -4.275) 8.019 6.904 ( -4.917 -5.766 12.313) 14.458 7.834 ( -3.444 0.399 3.198) 4.717 7.965 ( 1.661 -1.399 -0.120) 2.175 8.348 ( -3.200 -4.617 -2.306) 6.072 8.777 ( -7.601 -8.413 -4.198) 12.091 9.261 ( -7.662 -9.058 -9.659) 15.299 11.771 ( 1.382 1.835 -1.802) 2.920 12.232 ( -10.559 -12.296 -5.459) 17.102 13.586 ( -2.326 2.161 2.070) 3.790 13.828 ( 1.765 -2.381 0.588) 3.022 14.033 ( 3.535 10.483 1.962) 11.236 14.199 ( 10.108 4.459 1.084) 11.101 ======================= Grid point 229 (35/96) ======================= q-point: ( 0.21 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.859 ( 8.086 18.061 9.464) 21.935 2.086 ( 16.203 14.936 -0.425) 22.041 2.984 ( 2.040 6.931 -2.800) 7.749 3.249 ( 17.864 14.638 10.716) 25.460 3.393 ( 9.701 5.243 -5.891) 12.501 4.060 ( -4.447 -4.543 -1.293) 6.487 6.774 ( -4.371 -4.247 9.057) 10.917 7.796 ( -1.891 1.394 2.735) 3.605 7.939 ( -2.698 -3.434 -3.168) 5.395 8.241 ( -3.509 -4.792 -1.802) 6.207 8.550 ( -8.548 -7.487 -2.015) 11.541 9.012 ( -9.175 -9.439 -5.599) 14.305 11.810 ( 0.169 1.603 -3.129) 3.520 11.974 ( -6.670 -7.141 -3.891) 10.518 13.523 ( -6.376 0.532 1.872) 6.667 13.829 ( 1.416 -2.675 -0.569) 3.080 14.150 ( 1.046 6.060 3.609) 7.131 14.461 ( 14.007 3.525 0.928) 14.473 ======================= Grid point 230 (36/96) ======================= q-point: ( 0.29 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.142 ( 4.883 16.153 7.586) 18.502 2.480 ( 13.417 12.140 -3.787) 18.486 3.065 ( -0.544 6.594 -1.880) 6.878 3.460 ( 3.056 1.428 -4.869) 5.923 3.690 ( 10.324 5.856 3.004) 12.244 3.977 ( 0.866 -1.637 2.672) 3.251 6.671 ( -3.349 -2.777 7.008) 8.249 7.791 ( -3.223 -1.770 -1.326) 3.909 7.805 ( -4.120 -1.992 -1.413) 4.790 8.137 ( -3.825 -3.476 -1.159) 5.297 8.361 ( -6.262 -4.402 -0.003) 7.655 8.791 ( -6.402 -6.842 -3.753) 10.093 11.771 ( -3.299 -0.701 -1.962) 3.902 11.897 ( 0.085 -0.697 -3.414) 3.486 13.393 ( -8.014 -0.699 2.075) 8.308 13.820 ( 0.102 -1.890 -1.728) 2.563 14.203 ( 0.857 1.520 5.730) 5.990 14.717 ( 12.756 0.577 0.570) 12.782 ======================= Grid point 231 (37/96) ======================= q-point: ( 0.36 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.347 ( 1.586 13.568 6.271) 15.031 2.777 ( 8.336 9.034 -5.662) 13.533 3.097 ( -2.812 5.887 -1.224) 6.638 3.486 ( 0.013 0.047 -7.776) 7.776 3.741 ( -2.504 -1.127 4.552) 5.316 4.100 ( 8.692 1.656 1.724) 9.014 6.606 ( -1.963 -1.223 5.789) 6.234 7.618 ( -6.627 -4.322 -4.651) 9.178 7.829 ( 1.055 2.133 1.513) 2.820 8.040 ( -3.755 -2.555 -0.526) 4.572 8.239 ( -4.429 -1.945 1.219) 4.989 8.663 ( -2.508 -3.712 -2.858) 5.314 11.744 ( -0.165 1.284 -0.937) 1.598 11.886 ( -1.155 -0.564 -2.663) 2.957 13.253 ( -6.927 -0.425 2.411) 7.347 13.799 ( -0.950 -0.610 -2.777) 2.998 14.217 ( 1.445 -2.189 7.832) 8.260 14.902 ( 9.818 -2.857 0.322) 10.231 ======================= Grid point 232 (38/96) ======================= q-point: ( 0.43 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.461 ( -2.539 10.401 5.486) 12.030 2.937 ( 1.445 5.841 -6.395) 8.780 3.095 ( -3.602 5.522 -0.906) 6.655 3.483 ( -0.293 0.400 -9.174) 9.187 3.686 ( -1.976 -0.255 7.012) 7.289 4.218 ( 4.288 -1.253 -0.668) 4.517 6.577 ( -0.726 -0.058 5.223) 5.274 7.507 ( -2.692 -1.130 -4.213) 5.126 7.870 ( 0.952 1.957 0.960) 2.379 7.965 ( -2.082 -1.743 0.183) 2.722 8.172 ( -2.105 0.123 1.952) 2.873 8.616 ( -0.179 -1.687 -2.478) 3.003 11.779 ( 1.675 2.071 -0.893) 2.809 11.846 ( -2.463 -0.787 -1.622) 3.052 13.163 ( -3.577 1.328 2.644) 4.642 13.781 ( -0.982 0.682 -3.426) 3.628 14.216 ( 2.302 -4.199 9.183) 10.357 14.996 ( 6.154 -5.909 0.206) 8.534 ======================= Grid point 242 (39/96) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.907 ( 11.259 19.501 9.653) 24.500 2.008 ( 11.062 19.160 -1.261) 22.160 3.009 ( 4.743 8.215 -2.029) 9.700 3.157 ( 12.551 21.739 12.394) 27.996 3.325 ( 3.886 6.730 -6.530) 10.151 4.076 ( -3.392 -5.874 -1.926) 7.051 6.791 ( -3.138 -5.434 9.399) 11.301 7.833 ( -0.313 -0.542 2.461) 2.539 7.935 ( -1.271 -2.202 -2.359) 3.468 8.244 ( -3.100 -5.369 -1.933) 6.494 8.589 ( -5.710 -9.889 -2.288) 11.646 9.045 ( -6.842 -11.851 -6.044) 14.960 11.817 ( 1.443 2.500 -3.186) 4.299 11.998 ( -5.926 -10.265 -4.009) 12.512 13.609 ( -0.464 -0.803 1.418) 1.695 13.776 ( -1.294 -2.241 1.036) 2.787 14.257 ( 5.298 9.176 1.210) 10.664 14.267 ( 2.596 4.497 2.306) 5.682 ======================= Grid point 243 (40/96) ======================= q-point: ( 0.21 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.252 ( 5.568 20.141 6.425) 21.862 2.390 ( 12.732 15.118 -4.238) 20.214 3.148 ( 1.381 9.003 -1.492) 9.230 3.422 ( 2.834 2.616 -6.506) 7.563 3.556 ( 12.759 11.279 7.546) 18.626 3.967 ( -2.659 -4.616 1.132) 5.446 6.693 ( -2.798 -3.702 7.377) 8.715 7.825 ( -1.221 0.840 1.296) 1.969 7.844 ( -4.164 -5.719 -4.127) 8.190 8.153 ( -2.312 -3.609 -0.982) 4.398 8.410 ( -5.148 -6.106 -0.317) 7.992 8.818 ( -6.266 -9.496 -4.071) 12.084 11.827 ( -3.953 -1.411 -2.422) 4.846 11.877 ( 1.291 -1.077 -3.187) 3.603 13.534 ( -7.275 0.203 1.628) 7.458 13.758 ( 2.649 -4.222 1.007) 5.085 14.270 ( -4.708 5.530 3.271) 7.965 14.484 ( 12.603 -1.126 1.079) 12.699 ======================= Grid point 244 (41/96) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.500 ( 0.869 18.670 3.910) 19.095 2.727 ( 9.981 12.286 -5.412) 16.729 3.228 ( -2.687 9.230 -1.625) 9.749 3.472 ( 1.801 0.058 -7.677) 7.886 3.763 ( 0.594 1.904 4.336) 4.773 3.956 ( 7.304 -0.741 3.719) 8.229 6.625 ( -1.880 -1.767 6.104) 6.627 7.679 ( -5.983 -5.686 -5.058) 9.681 7.840 ( 0.222 1.931 1.696) 2.579 8.074 ( -3.220 -2.883 -0.684) 4.376 8.294 ( -3.924 -2.051 0.957) 4.530 8.659 ( -2.896 -6.103 -2.928) 7.362 11.771 ( -1.472 0.700 -0.871) 1.848 11.892 ( 0.115 0.014 -2.451) 2.454 13.393 ( -8.678 0.542 2.214) 8.972 13.771 ( 2.833 -2.845 0.304) 4.027 14.218 ( -4.253 0.054 5.160) 6.687 14.661 ( 11.889 -6.009 0.773) 13.344 ======================= Grid point 245 (42/96) ======================= q-point: ( 0.36 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.653 ( -3.314 16.203 2.750) 16.765 2.966 ( 4.657 9.657 -5.982) 12.277 3.245 ( -5.024 8.086 -2.772) 9.915 3.494 ( 0.217 1.065 -7.475) 7.554 3.726 ( -2.834 -0.177 5.960) 6.602 4.096 ( 7.641 -2.015 1.086) 7.976 6.591 ( -0.980 -0.193 5.439) 5.530 7.550 ( -3.935 -2.424 -4.507) 6.455 7.871 ( 1.115 1.865 1.311) 2.538 7.991 ( -3.138 -2.350 0.073) 3.921 8.224 ( -3.319 0.678 1.580) 3.738 8.592 ( 0.085 -3.425 -2.396) 4.181 11.781 ( 0.584 2.260 -0.126) 2.338 11.876 ( -1.632 -0.436 -1.216) 2.081 13.269 ( -6.514 1.932 2.607) 7.277 13.796 ( 1.239 0.576 -1.206) 1.822 14.140 ( -1.124 -5.208 7.687) 9.353 14.771 ( 9.985 -9.950 0.631) 14.110 ======================= Grid point 246 (43/96) ======================= q-point: ( 0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.706 ( -7.749 13.421 2.423) 15.685 3.061 ( -3.436 5.951 -6.055) 9.159 3.235 ( -4.415 7.647 -3.460) 9.483 3.501 ( -0.968 1.677 -7.547) 7.791 3.697 ( -0.718 1.243 7.157) 7.300 4.153 ( 2.962 -5.130 -0.244) 5.929 6.583 ( -0.331 0.573 5.230) 5.271 7.503 ( -0.312 0.540 -4.249) 4.294 7.908 ( -0.752 1.302 0.713) 1.664 7.934 ( 0.547 -0.948 0.917) 1.428 8.198 ( -1.461 2.530 1.821) 3.442 8.578 ( 1.309 -2.267 -2.259) 3.458 11.814 ( -0.586 1.015 -0.285) 1.207 11.844 ( -0.539 0.934 -0.268) 1.111 13.221 ( -2.468 4.275 2.729) 5.640 13.813 ( -1.431 2.478 -2.542) 3.827 14.100 ( 3.886 -6.730 9.432) 12.221 14.808 ( 7.224 -12.512 0.593) 14.460 ======================= Grid point 258 (44/96) ======================= q-point: ( 0.21 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.622 ( 9.094 15.751 5.904) 19.122 2.679 ( 8.177 14.163 -8.852) 18.595 3.320 ( 4.366 7.562 0.131) 8.733 3.442 ( 0.116 0.201 -10.565) 10.568 3.761 ( 4.970 8.608 7.101) 12.215 3.882 ( -2.015 -3.490 3.156) 5.119 6.633 ( -1.303 -2.257 6.224) 6.748 7.704 ( -4.043 -7.003 -5.249) 9.641 7.850 ( 0.589 1.020 1.764) 2.121 8.088 ( -1.915 -3.317 -0.735) 3.900 8.320 ( -1.643 -2.846 0.875) 3.401 8.651 ( -3.973 -6.882 -2.944) 8.474 11.791 ( -0.493 -0.854 -0.922) 1.350 11.889 ( 0.437 0.758 -2.264) 2.428 13.505 ( -2.166 -3.751 1.484) 4.578 13.694 ( -0.551 -0.954 2.757) 2.970 14.330 ( -1.003 -1.737 4.368) 4.806 14.451 ( 0.081 0.141 0.216) 0.270 ======================= Grid point 259 (45/96) ======================= q-point: ( 0.29 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.852 ( 0.199 16.052 0.458) 16.059 2.956 ( 8.409 10.341 -6.080) 14.649 3.396 ( -3.726 5.240 -6.787) 9.349 3.483 ( 3.621 2.873 -3.625) 5.874 3.791 ( -4.457 1.322 4.843) 6.713 3.934 ( 8.062 -1.651 3.460) 8.927 6.603 ( -0.653 -0.461 5.597) 5.654 7.583 ( -3.306 -3.779 -4.755) 6.915 7.870 ( 0.656 1.067 1.720) 2.128 8.016 ( -2.595 -3.006 -0.058) 3.972 8.284 ( -1.916 0.967 1.085) 2.405 8.554 ( -0.821 -4.446 -2.209) 5.032 11.796 ( 0.308 1.629 0.294) 1.684 11.891 ( -0.531 -0.254 -0.749) 0.952 13.402 ( -6.290 -0.067 2.102) 6.633 13.728 ( 4.786 -0.543 3.187) 5.775 14.207 ( -9.278 -1.166 4.827) 10.523 14.493 ( 8.742 -10.292 0.547) 13.515 ======================= Grid point 260 (46/96) ======================= q-point: ( 0.36 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.961 ( -4.921 14.010 -0.896) 14.876 3.147 ( 2.288 8.034 -5.316) 9.901 3.359 ( -3.590 1.918 -9.647) 10.470 3.562 ( -0.817 6.554 -1.404) 6.753 3.734 ( -2.767 0.825 5.956) 6.619 4.023 ( 5.739 -5.149 1.007) 7.775 6.596 ( -0.397 0.486 5.330) 5.367 7.520 ( -1.444 -0.714 -4.318) 4.608 7.898 ( 1.605 0.841 1.547) 2.383 7.948 ( -2.315 -1.901 0.843) 3.112 8.266 ( -2.581 3.385 1.048) 4.384 8.524 ( 1.476 -3.501 -1.904) 4.250 11.825 ( 0.662 1.887 0.850) 2.173 11.869 ( -1.401 -0.236 0.571) 1.531 13.320 ( -4.237 2.703 2.504) 5.615 13.835 ( 5.079 3.731 1.851) 6.569 14.029 ( -6.449 -5.320 6.720) 10.727 14.526 ( 9.032 -13.893 0.686) 16.585 ======================= Grid point 273 (47/96) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.121 ( 5.049 8.745 4.215) 10.942 3.127 ( 4.814 8.338 -11.977) 15.367 3.398 ( -1.476 -2.557 -11.892) 12.253 3.608 ( 4.013 6.950 2.180) 8.316 3.805 ( -0.572 -0.991 3.956) 4.118 3.901 ( -0.515 -0.892 2.236) 2.462 6.602 ( 0.114 0.197 5.381) 5.385 7.530 ( -0.959 -1.662 -4.346) 4.750 7.888 ( 0.508 0.880 1.885) 2.141 7.959 ( -1.510 -2.616 0.886) 3.148 8.319 ( 1.219 2.111 0.459) 2.481 8.481 ( -1.614 -2.795 -1.591) 3.598 11.829 ( 0.913 1.581 1.324) 2.255 11.881 ( -0.446 -0.772 0.926) 1.285 13.381 ( -0.964 -1.669 2.125) 2.869 13.781 ( 3.463 5.999 5.353) 8.754 14.146 ( -3.845 -6.660 6.629) 10.153 14.303 ( -3.691 -6.393 -1.701) 7.575 ======================= Grid point 274 (48/96) ======================= q-point: ( 0.36 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.189 ( -4.786 8.290 -2.628) 9.926 3.262 ( -1.474 2.553 -4.657) 5.511 3.342 ( 1.336 -2.315 -12.647) 12.927 3.715 ( -3.895 6.746 1.469) 7.927 3.751 ( -0.846 1.465 4.992) 5.271 3.900 ( 3.878 -6.716 0.886) 7.806 6.605 ( -0.182 0.315 5.319) 5.332 7.514 ( 0.024 -0.042 -4.157) 4.157 7.906 ( -0.005 0.008 1.805) 1.805 7.921 ( 0.337 -0.583 1.470) 1.617 8.347 ( -2.407 4.169 -0.011) 4.814 8.449 ( 2.206 -3.821 -1.210) 4.575 11.851 ( -0.432 0.748 1.683) 1.892 11.866 ( 0.065 -0.113 1.707) 1.712 13.360 ( -0.645 1.117 2.329) 2.663 13.935 ( -0.731 1.265 8.998) 9.116 13.970 ( -2.400 4.157 3.150) 5.741 14.254 ( 6.879 -11.916 -1.430) 13.833 ======================= Grid point 422 (49/96) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( 0.000 0.000 26.267) 26.267 1.254 ( 0.000 -0.000 26.267) 26.267 2.100 ( -0.000 0.000 45.217) 45.217 2.473 ( 0.000 0.000 -11.565) 11.565 2.473 ( 0.000 0.000 -11.565) 11.565 4.143 ( 0.000 0.000 -16.797) 16.797 8.048 ( -0.000 0.000 6.478) 6.478 8.048 ( 0.000 -0.000 6.478) 6.478 8.127 ( 0.000 0.000 8.555) 8.555 8.436 ( -0.000 0.000 -3.965) 3.965 8.436 ( 0.000 -0.000 -3.965) 3.965 8.889 ( 0.000 0.000 -11.860) 11.860 11.954 ( 0.000 0.000 4.746) 4.746 12.645 ( 0.000 0.000 -13.250) 13.250 13.626 ( 0.000 -0.000 6.200) 6.200 13.626 ( 0.000 0.000 6.200) 6.200 13.883 ( -0.000 0.000 -0.657) 0.657 13.883 ( 0.000 -0.000 -0.657) 0.657 ======================= Grid point 423 (50/96) ======================= q-point: ( 0.07 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.359 ( 8.533 4.927 24.150) 26.083 1.408 ( 11.217 6.476 24.708) 27.897 2.275 ( 14.951 8.632 38.463) 42.160 2.516 ( 3.552 2.051 -11.008) 11.747 2.585 ( 9.061 5.231 -11.055) 15.221 4.125 ( -1.474 -0.851 -15.698) 15.790 7.727 ( -18.395 -10.620 15.901) 26.533 8.019 ( -2.355 -1.360 6.501) 7.047 8.039 ( -0.935 -0.540 4.817) 4.936 8.413 ( -1.992 -1.150 -4.077) 4.681 8.830 ( 14.994 8.657 -13.238) 21.794 8.862 ( -0.925 -0.534 -10.639) 10.693 11.884 ( -5.016 -2.896 4.969) 7.631 12.532 ( -9.226 -5.327 -12.310) 16.280 13.634 ( 0.506 0.292 5.656) 5.686 13.719 ( 7.544 4.356 5.518) 10.312 13.876 ( -0.619 -0.357 -0.780) 1.058 13.945 ( 5.122 2.957 -0.548) 5.940 ======================= Grid point 424 (51/96) ======================= q-point: ( 0.14 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( 12.471 7.200 20.169) 24.782 1.692 ( 12.865 7.428 20.934) 25.669 2.626 ( 5.769 3.331 -9.585) 11.672 2.736 ( 23.297 13.451 25.674) 37.187 2.843 ( 12.130 7.004 -10.521) 17.518 4.081 ( -2.135 -1.233 -12.259) 12.505 7.383 ( -12.042 -6.952 17.269) 22.171 7.952 ( -3.171 -1.831 6.359) 7.338 8.001 ( -2.506 -1.447 0.344) 2.914 8.348 ( -3.584 -2.069 -4.225) 5.914 8.764 ( -5.526 -3.191 -7.024) 9.490 9.045 ( 1.820 1.050 -14.673) 14.823 11.778 ( -3.407 -1.967 2.483) 4.652 12.265 ( -12.854 -7.422 -10.175) 17.996 13.637 ( -0.591 -0.341 4.484) 4.536 13.855 ( -1.180 -0.681 -1.268) 1.861 13.936 ( 10.236 5.910 4.696) 12.719 14.109 ( 9.154 5.285 0.142) 10.571 ======================= Grid point 425 (52/96) ======================= q-point: ( 0.21 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.903 ( 12.459 7.193 16.767) 22.093 1.992 ( 13.149 7.592 13.651) 20.417 2.766 ( 6.034 3.484 -7.777) 10.442 3.088 ( 8.482 4.897 -12.000) 15.489 3.272 ( 21.863 12.622 16.412) 30.111 4.038 ( -1.390 -0.803 -6.433) 6.630 7.145 ( -9.040 -5.219 15.278) 18.503 7.887 ( -2.294 -1.324 5.732) 6.314 7.915 ( -5.179 -2.990 -5.054) 7.830 8.254 ( -4.398 -2.539 -4.041) 6.490 8.611 ( -7.462 -4.308 -2.822) 9.067 8.969 ( -6.997 -4.040 -10.778) 13.470 11.736 ( -0.518 -0.299 -1.326) 1.455 11.989 ( -10.229 -5.906 -7.263) 13.866 13.594 ( -3.254 -1.879 3.671) 5.253 13.823 ( -1.614 -0.932 -2.365) 3.011 14.150 ( 8.146 4.703 5.641) 10.968 14.363 ( 12.308 7.106 0.127) 14.213 ======================= Grid point 426 (53/96) ======================= q-point: ( 0.29 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.169 ( 10.455 6.036 14.207) 18.644 2.290 ( 12.432 7.178 6.016) 15.565 2.891 ( 4.612 2.663 -5.919) 7.962 3.214 ( 2.672 1.543 -14.297) 14.626 3.699 ( 14.338 8.278 10.043) 19.364 4.023 ( 0.265 0.153 -0.380) 0.488 6.960 ( -7.023 -4.055 12.878) 15.219 7.760 ( -8.144 -4.702 -8.564) 12.719 7.852 ( -0.679 -0.392 4.604) 4.670 8.152 ( -4.338 -2.504 -3.299) 5.997 8.444 ( -6.526 -3.768 0.368) 7.544 8.784 ( -7.935 -4.581 -7.605) 11.908 11.727 ( -0.978 -0.565 -2.678) 2.906 11.829 ( -3.118 -1.800 -4.906) 6.085 13.491 ( -5.415 -3.126 3.684) 7.257 13.779 ( -2.241 -1.294 -3.900) 4.681 14.312 ( 5.986 3.456 8.067) 10.623 14.642 ( 11.419 6.593 -0.700) 13.205 ======================= Grid point 427 (54/96) ======================= q-point: ( 0.36 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.378 ( 7.654 4.419 12.130) 15.008 2.551 ( 9.957 5.749 0.314) 11.502 2.972 ( 2.418 1.396 -4.175) 5.023 3.235 ( -0.260 -0.150 -14.738) 14.741 3.882 ( 1.488 0.859 7.026) 7.233 4.081 ( 4.924 2.843 0.960) 5.766 6.825 ( -4.600 -2.656 10.833) 12.065 7.565 ( -8.047 -4.646 -8.903) 12.868 7.853 ( 0.631 0.364 3.272) 3.353 8.060 ( -3.597 -2.077 -2.104) 4.656 8.319 ( -4.399 -2.540 2.053) 5.479 8.635 ( -4.752 -2.743 -5.787) 7.974 11.704 ( -0.170 -0.098 -1.264) 1.279 11.811 ( 0.080 0.046 -4.261) 4.262 13.360 ( -5.607 -3.237 4.232) 7.735 13.723 ( -2.465 -1.423 -5.325) 6.038 14.426 ( 3.887 2.244 10.628) 11.537 14.871 ( 8.236 4.755 -1.470) 9.623 ======================= Grid point 428 (55/96) ======================= q-point: ( 0.43 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.516 ( 4.252 2.455 10.485) 11.577 2.732 ( 5.493 3.171 -2.774) 6.923 3.006 ( 0.650 0.375 -2.759) 2.859 3.224 ( -0.434 -0.251 -13.888) 13.897 3.862 ( -1.686 -0.973 7.473) 7.723 4.179 ( 2.831 1.635 -2.080) 3.875 6.749 ( -2.118 -1.223 9.505) 9.814 7.415 ( -4.617 -2.666 -8.083) 9.683 7.875 ( 1.148 0.663 2.080) 2.466 7.989 ( -2.432 -1.404 -0.837) 2.931 8.242 ( -2.252 -1.300 3.287) 4.191 8.563 ( -1.739 -1.004 -4.930) 5.323 11.724 ( 1.636 0.945 -0.734) 2.027 11.804 ( -0.828 -0.478 -3.049) 3.195 13.251 ( -3.560 -2.055 4.843) 6.352 13.674 ( -1.644 -0.949 -6.279) 6.559 14.492 ( 1.874 1.082 12.515) 12.700 15.015 ( 4.222 2.438 -1.938) 5.246 ======================= Grid point 429 (56/96) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.567 ( 0.000 0.000 9.790) 9.790 2.796 ( 0.000 0.000 -3.619) 3.619 3.011 ( 0.000 0.000 -2.162) 2.162 3.219 ( -0.000 -0.000 -13.445) 13.445 3.839 ( 0.000 0.000 7.780) 7.780 4.210 ( 0.000 0.000 -3.572) 3.572 6.725 ( 0.000 0.000 9.040) 9.040 7.361 ( 0.000 0.000 -7.684) 7.684 7.894 ( 0.000 0.000 1.437) 1.437 7.957 ( 0.000 0.000 -0.129) 0.129 8.216 ( 0.000 0.000 3.831) 3.831 8.545 ( 0.000 0.000 -4.669) 4.669 11.759 ( -0.000 -0.000 -1.262) 1.262 11.780 ( 0.000 0.000 -1.864) 1.864 13.208 ( 0.000 0.000 5.104) 5.104 13.654 ( 0.000 0.000 -6.610) 6.610 14.513 ( 0.000 0.000 13.207) 13.207 15.064 ( 0.000 0.000 -2.089) 2.089 ======================= Grid point 438 (57/96) ======================= q-point: ( 0.07 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( 7.651 13.251 20.993) 25.978 1.603 ( 6.916 11.979 22.258) 26.206 2.582 ( 9.090 15.745 16.039) 24.244 2.612 ( 7.111 12.316 3.220) 14.582 2.760 ( 6.548 11.342 -10.692) 16.907 4.094 ( -1.214 -2.102 -13.436) 13.654 7.460 ( -7.763 -13.445 17.454) 23.360 7.992 ( -1.394 -2.415 5.881) 6.509 8.000 ( -1.328 -2.300 2.424) 3.596 8.363 ( -2.102 -3.640 -4.354) 6.052 8.799 ( -2.663 -4.612 -8.014) 9.622 9.021 ( 3.192 5.529 -15.311) 16.589 11.801 ( -2.448 -4.239 3.465) 5.998 12.343 ( -7.241 -12.542 -10.832) 18.085 13.650 ( 0.517 0.895 4.608) 4.722 13.836 ( 1.492 2.584 2.318) 3.778 13.898 ( 3.863 6.692 1.511) 7.873 14.046 ( 3.967 6.872 0.031) 7.935 ======================= Grid point 439 (58/96) ======================= q-point: ( 0.14 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.832 ( 8.059 13.650 16.930) 23.193 1.876 ( 11.314 11.295 16.406) 22.907 2.743 ( 4.224 8.073 -7.905) 12.062 2.993 ( 8.397 7.416 -11.244) 15.872 3.077 ( 17.628 19.148 19.415) 32.471 4.050 ( -1.399 -1.758 -8.802) 9.084 7.220 ( -7.373 -8.734 16.044) 19.699 7.925 ( -3.301 -1.477 3.598) 5.101 7.948 ( -2.203 -3.455 -0.770) 4.170 8.278 ( -2.775 -4.454 -4.094) 6.656 8.675 ( -5.477 -5.779 -4.296) 9.047 9.015 ( -3.651 -4.469 -12.198) 13.494 11.744 ( -0.935 -0.937 -0.138) 1.331 12.078 ( -8.908 -10.345 -8.321) 15.988 13.648 ( -2.463 1.017 3.513) 4.409 13.829 ( -0.383 -1.738 -0.738) 1.927 14.096 ( 5.752 9.560 3.738) 11.767 14.223 ( 9.787 5.551 0.832) 11.282 ======================= Grid point 440 (59/96) ======================= q-point: ( 0.21 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.096 ( 8.306 10.933 11.539) 17.935 2.190 ( 10.501 12.666 11.045) 19.817 2.889 ( 2.667 8.497 -6.331) 10.927 3.163 ( 5.315 2.442 -13.241) 14.475 3.534 ( 15.693 12.805 12.690) 23.901 4.019 ( -0.399 -1.146 -2.688) 2.949 7.026 ( -6.409 -6.340 13.753) 16.444 7.824 ( -5.386 -5.666 -7.056) 10.531 7.881 ( -2.377 0.052 4.253) 4.873 8.186 ( -3.068 -3.764 -3.284) 5.862 8.513 ( -6.244 -5.283 -0.754) 8.213 8.854 ( -6.814 -7.125 -8.596) 13.080 11.741 ( -0.191 0.942 -2.725) 2.890 11.870 ( -5.261 -5.398 -5.412) 9.279 13.579 ( -5.990 0.099 3.283) 6.832 13.800 ( -1.166 -1.413 -2.218) 2.877 14.256 ( 4.429 5.531 5.873) 9.203 14.477 ( 12.975 3.947 0.241) 13.564 ======================= Grid point 441 (60/96) ======================= q-point: ( 0.29 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.327 ( 6.589 9.210 8.181) 13.970 2.478 ( 8.532 11.809 5.519) 15.579 2.993 ( 0.289 7.057 -5.231) 8.789 3.232 ( 1.422 0.664 -13.925) 14.014 3.835 ( 7.204 4.898 7.760) 11.666 4.023 ( 2.827 -0.100 1.400) 3.156 6.875 ( -4.879 -4.141 11.587) 13.237 7.647 ( -7.364 -6.250 -9.140) 13.298 7.862 ( -0.695 1.124 3.651) 3.883 8.098 ( -3.369 -2.625 -2.473) 4.935 8.373 ( -4.884 -3.201 1.392) 6.003 8.681 ( -5.184 -5.556 -6.238) 9.831 11.726 ( -1.799 0.593 -1.898) 2.682 11.810 ( 0.219 0.087 -4.235) 4.241 13.456 ( -7.470 -0.586 3.788) 8.396 13.758 ( -2.362 -0.763 -3.952) 4.667 14.365 ( 4.200 1.528 8.816) 9.884 14.720 ( 11.887 0.927 -0.677) 11.942 ======================= Grid point 442 (61/96) ======================= q-point: ( 0.36 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.499 ( 3.598 7.379 6.530) 10.490 2.709 ( 5.214 10.035 1.218) 11.374 3.039 ( -1.502 4.455 -4.977) 6.847 3.247 ( -0.830 2.024 -12.302) 12.495 3.880 ( -1.190 -0.724 6.881) 7.020 4.118 ( 5.323 0.571 -0.209) 5.358 6.778 ( -2.914 -1.917 9.993) 10.584 7.475 ( -5.874 -4.064 -8.549) 11.140 7.873 ( 0.345 1.542 2.533) 2.985 8.021 ( -2.942 -1.730 -1.268) 3.641 8.279 ( -3.394 -1.306 2.641) 4.495 8.577 ( -2.034 -2.988 -5.029) 6.193 11.726 ( 0.127 2.188 -0.542) 2.258 11.819 ( -0.467 0.907 -3.289) 3.443 13.327 ( -6.477 -0.160 4.507) 7.892 13.709 ( -2.695 0.137 -5.402) 6.039 14.433 ( 3.812 -1.751 11.431) 12.177 14.896 ( 9.170 -2.396 -1.320) 9.569 ======================= Grid point 443 (62/96) ======================= q-point: ( 0.43 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.593 ( -0.110 5.081 5.640) 7.592 2.844 ( -0.297 7.965 -0.546) 7.989 3.041 ( -1.743 2.477 -5.105) 5.936 3.250 ( -1.808 3.246 -10.726) 11.351 3.847 ( -1.086 -0.386 7.349) 7.438 4.181 ( 2.512 -1.367 -2.831) 4.024 6.734 ( -1.084 -0.224 9.156) 9.222 7.377 ( -2.310 -1.056 -7.833) 8.234 7.898 ( 0.418 1.521 1.568) 2.224 7.967 ( -1.622 -0.883 -0.084) 1.849 8.231 ( -1.541 0.205 3.521) 3.849 8.540 ( -0.109 -1.344 -4.570) 4.764 11.761 ( 0.752 2.581 -0.549) 2.744 11.806 ( -1.873 0.826 -1.836) 2.749 13.245 ( -3.405 1.454 4.999) 6.221 13.676 ( -1.791 1.249 -6.215) 6.588 14.464 ( 3.098 -3.850 12.964) 13.874 14.986 ( 5.696 -5.322 -1.627) 7.963 ======================= Grid point 453 (63/96) ======================= q-point: ( 0.14 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.079 ( 6.814 11.802 8.646) 16.139 2.169 ( 9.450 16.367 13.877) 23.447 2.924 ( 5.405 9.362 -5.817) 12.276 3.115 ( 2.692 4.663 -13.043) 14.110 3.455 ( 10.289 17.821 14.048) 24.916 4.016 ( -0.887 -1.536 -3.777) 4.173 7.050 ( -4.662 -8.074 14.027) 16.843 7.842 ( -3.657 -6.333 -6.793) 9.981 7.907 ( -0.761 -1.318 4.334) 4.594 8.190 ( -2.325 -4.027 -2.986) 5.526 8.542 ( -4.087 -7.079 -1.285) 8.274 8.877 ( -5.002 -8.664 -8.966) 13.435 11.748 ( 0.690 1.194 -2.633) 2.973 11.890 ( -4.507 -7.806 -5.643) 10.634 13.653 ( -0.715 -1.239 2.604) 2.971 13.790 ( -1.083 -1.875 -0.112) 2.168 14.296 ( 4.975 8.617 2.355) 10.225 14.323 ( 3.344 5.792 2.469) 7.130 ======================= Grid point 454 (64/96) ======================= q-point: ( 0.21 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.313 ( 6.836 10.871 2.254) 13.038 2.482 ( 7.898 15.531 10.282) 20.232 3.081 ( 0.362 9.978 -5.552) 11.424 3.190 ( 4.007 0.781 -12.714) 13.353 3.760 ( 8.511 9.529 9.236) 15.765 3.989 ( -0.058 -1.842 0.727) 1.982 6.905 ( -4.081 -5.480 11.983) 13.794 7.690 ( -5.512 -7.402 -9.207) 13.036 7.888 ( -0.841 0.530 3.518) 3.656 8.118 ( -2.201 -2.967 -2.312) 4.358 8.413 ( -3.865 -4.358 0.939) 5.900 8.702 ( -5.001 -7.629 -6.388) 11.137 11.767 ( -1.889 0.779 -2.716) 3.399 11.799 ( 0.873 -0.645 -3.588) 3.749 13.583 ( -6.214 -0.115 2.877) 6.849 13.764 ( 0.246 -2.090 -0.770) 2.241 14.362 ( -1.328 5.006 5.023) 7.215 14.511 ( 11.312 -0.540 1.179) 11.386 ======================= Grid point 455 (65/96) ======================= q-point: ( 0.29 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.519 ( 4.703 9.875 -1.077) 10.991 2.742 ( 5.201 13.782 6.081) 15.937 3.125 ( -2.442 4.515 -9.101) 10.448 3.281 ( 1.710 5.713 -7.259) 9.395 3.890 ( -0.162 0.929 5.964) 6.039 4.019 ( 5.644 -0.529 1.978) 6.004 6.805 ( -2.770 -2.728 10.383) 11.087 7.527 ( -5.347 -5.404 -9.024) 11.799 7.889 ( -0.199 1.508 2.772) 3.162 8.051 ( -2.587 -2.115 -1.511) 3.667 8.325 ( -3.176 -1.497 1.973) 4.027 8.574 ( -2.350 -4.901 -4.775) 7.235 11.754 ( -0.504 2.234 -0.498) 2.343 11.832 ( 0.671 1.869 -2.879) 3.497 13.459 ( -7.787 0.611 3.872) 8.718 13.748 ( -0.853 -0.187 -2.682) 2.821 14.371 ( 0.121 -0.846 8.497) 8.540 14.676 ( 10.900 -5.226 0.232) 12.090 ======================= Grid point 456 (66/96) ======================= q-point: ( 0.36 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.661 ( 0.816 8.574 -1.934) 8.827 2.932 ( 2.144 11.440 2.319) 11.868 3.111 ( -3.194 2.632 -8.740) 9.671 3.344 ( -2.207 7.760 -5.201) 9.599 3.863 ( -1.430 -0.776 6.135) 6.347 4.100 ( 4.543 -2.381 -0.896) 5.207 6.753 ( -1.476 -0.530 9.403) 9.533 7.412 ( -3.332 -2.133 -8.171) 9.078 7.908 ( 0.377 1.776 2.017) 2.713 7.991 ( -2.294 -1.280 -0.146) 2.631 8.270 ( -2.487 0.442 2.660) 3.668 8.520 ( 0.055 -2.679 -4.138) 4.930 11.784 ( 0.286 3.464 0.486) 3.510 11.847 ( -1.087 1.859 -1.332) 2.533 13.348 ( -6.064 2.024 4.682) 7.924 13.732 ( -2.080 2.330 -4.712) 5.653 14.359 ( 2.347 -5.368 11.665) 13.054 14.779 ( 9.217 -9.007 -0.283) 12.890 ======================= Grid point 457 (67/96) ======================= q-point: ( 0.43 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.711 ( -3.715 6.434 -1.989) 7.691 3.028 ( -5.538 9.591 3.714) 11.681 3.077 ( -0.650 1.125 -11.025) 11.101 3.363 ( -4.478 7.756 -4.684) 10.107 3.845 ( -0.038 0.066 6.309) 6.310 4.126 ( 2.350 -4.071 -2.318) 5.241 6.739 ( -0.369 0.640 9.068) 9.098 7.373 ( -0.279 0.483 -7.787) 7.806 7.930 ( -0.790 1.368 1.254) 2.017 7.955 ( 0.052 -0.090 0.944) 0.950 8.250 ( -1.009 1.748 3.003) 3.618 8.509 ( 1.018 -1.763 -4.016) 4.502 11.814 ( -1.353 2.344 0.331) 2.726 11.839 ( -1.393 2.413 -0.178) 2.792 13.304 ( -2.417 4.187 4.976) 6.938 13.726 ( -2.145 3.716 -5.606) 7.059 14.351 ( 3.926 -6.800 12.983) 15.173 14.814 ( 6.616 -11.459 -0.440) 13.239 ======================= Grid point 469 (68/96) ======================= q-point: ( 0.21 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.527 ( 6.012 10.414 -3.769) 12.601 2.773 ( 7.537 13.055 6.773) 16.526 3.177 ( 0.172 0.298 -12.634) 12.639 3.294 ( 5.064 8.771 -2.657) 10.470 3.909 ( 3.006 5.206 5.783) 8.342 3.946 ( -1.241 -2.149 2.703) 3.670 6.816 ( -1.972 -3.416 10.524) 11.239 7.547 ( -3.775 -6.539 -9.221) 11.918 7.901 ( 0.430 0.745 2.826) 2.954 8.064 ( -1.524 -2.640 -1.602) 3.444 8.347 ( -1.326 -2.296 1.674) 3.136 8.568 ( -3.182 -5.511 -4.562) 7.830 11.773 ( 0.608 1.053 -0.615) 1.363 11.834 ( 1.407 2.437 -2.550) 3.797 13.553 ( -1.878 -3.252 2.951) 4.776 13.737 ( -0.038 -0.066 0.436) 0.443 14.438 ( -0.224 -0.388 5.005) 5.025 14.473 ( -0.099 -0.171 1.939) 1.949 ======================= Grid point 470 (69/96) ======================= q-point: ( 0.29 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.714 ( 3.755 9.421 -6.786) 12.203 2.985 ( 3.747 9.179 -0.593) 9.932 3.185 ( -0.927 3.411 -6.066) 7.021 3.445 ( 1.597 9.221 -2.175) 9.608 3.889 ( -2.620 -0.678 4.007) 4.835 3.993 ( 4.276 -2.139 1.736) 5.086 6.769 ( -1.065 -0.958 9.590) 9.696 7.440 ( -2.771 -3.191 -8.443) 9.442 7.917 ( 0.378 1.206 2.480) 2.784 8.013 ( -1.757 -1.751 -0.299) 2.499 8.314 ( -1.606 0.367 1.668) 2.344 8.491 ( -0.635 -3.426 -3.455) 4.907 11.810 ( 0.892 3.126 1.027) 3.409 11.874 ( 0.382 2.094 -0.775) 2.265 13.468 ( -5.222 -0.066 4.014) 6.587 13.763 ( 1.450 2.137 -0.897) 2.734 14.342 ( -5.942 -1.760 7.288) 9.567 14.523 ( 8.399 -9.733 2.033) 13.016 ======================= Grid point 471 (70/96) ======================= q-point: ( 0.36 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.829 ( -0.931 7.910 -7.651) 11.044 3.075 ( 1.176 1.271 -11.633) 11.761 3.214 ( -3.539 8.975 4.762) 10.759 3.527 ( -3.186 9.842 -2.132) 10.563 3.847 ( -0.917 -0.952 4.413) 4.607 4.025 ( 3.738 -5.009 -0.904) 6.315 6.753 ( -0.568 0.394 9.136) 9.162 7.388 ( -1.217 -0.449 -7.834) 7.941 7.939 ( 0.789 1.217 2.039) 2.502 7.970 ( -1.675 -0.820 1.109) 2.170 8.296 ( -1.809 2.106 1.715) 3.263 8.468 ( 1.103 -2.574 -3.118) 4.191 11.852 ( 0.046 3.086 1.649) 3.499 11.886 ( -1.141 1.821 0.867) 2.317 13.398 ( -3.831 2.632 4.814) 6.692 13.810 ( -1.187 5.614 -4.184) 7.102 14.240 ( -0.408 -5.894 11.467) 12.899 14.555 ( 8.373 -12.859 1.636) 15.432 ======================= Grid point 484 (71/96) ======================= q-point: ( 0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.880 ( 3.954 6.849 -9.794) 12.588 3.069 ( 0.188 0.326 -12.025) 12.031 3.297 ( 3.646 6.314 5.845) 9.345 3.616 ( 4.358 7.549 -1.274) 8.810 3.865 ( -1.059 -1.833 2.024) 2.929 3.939 ( -1.657 -2.870 0.876) 3.427 6.761 ( -0.005 -0.008 9.184) 9.184 7.398 ( -0.706 -1.222 -7.868) 7.994 7.938 ( 0.522 0.903 2.509) 2.718 7.982 ( -0.797 -1.381 1.105) 1.940 8.332 ( 0.676 1.170 0.734) 1.538 8.437 ( -1.133 -1.963 -2.381) 3.287 11.868 ( 1.448 2.508 2.186) 3.628 11.906 ( 0.548 0.950 1.261) 1.671 13.453 ( -0.652 -1.128 4.636) 4.816 13.845 ( 3.438 5.955 -1.302) 6.998 14.310 ( -2.972 -5.148 7.617) 9.662 14.312 ( -3.922 -6.793 3.570) 8.618 ======================= Grid point 485 (72/96) ======================= q-point: ( 0.36 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.961 ( -2.882 4.993 -10.906) 12.336 3.057 ( 1.269 -2.198 -12.913) 13.160 3.369 ( -2.794 4.839 7.620) 9.449 3.713 ( -4.596 7.961 -1.529) 9.318 3.828 ( 0.291 -0.503 2.256) 2.329 3.906 ( 3.814 -6.607 -0.473) 7.643 6.762 ( -0.174 0.301 9.058) 9.065 7.386 ( -0.040 0.069 -7.638) 7.639 7.953 ( -0.083 0.143 2.321) 2.326 7.961 ( 0.020 -0.034 1.976) 1.976 8.347 ( -1.567 2.714 0.122) 3.137 8.416 ( 1.519 -2.631 -1.813) 3.538 11.899 ( -0.799 1.383 2.482) 2.951 11.912 ( -0.339 0.588 2.253) 2.353 13.439 ( -0.695 1.204 5.094) 5.281 13.943 ( -3.592 6.221 -6.211) 9.497 14.163 ( 0.090 -0.156 11.063) 11.064 14.299 ( 6.784 -11.750 5.369) 14.591 ======================= Grid point 633 (73/96) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.766 ( 0.000 0.000 21.570) 21.570 1.766 ( 0.000 -0.000 21.570) 21.570 2.173 ( 0.000 0.000 -16.593) 16.593 2.173 ( 0.000 0.000 -16.593) 16.593 2.986 ( 0.000 0.000 37.348) 37.348 3.676 ( 0.000 -0.000 -27.125) 27.125 8.194 ( -0.000 0.000 6.889) 6.889 8.194 ( 0.000 0.000 6.889) 6.889 8.331 ( 0.000 0.000 -5.793) 5.793 8.331 ( 0.000 0.000 -5.793) 5.793 8.345 ( 0.000 0.000 11.671) 11.671 8.615 ( 0.000 -0.000 -13.265) 13.265 12.105 ( -0.000 0.000 9.550) 9.550 12.354 ( 0.000 -0.000 -13.318) 13.318 13.755 ( 0.000 0.000 5.441) 5.441 13.755 ( 0.000 0.000 5.441) 5.441 13.846 ( 0.000 -0.000 -2.981) 2.981 13.846 ( 0.000 -0.000 -2.981) 2.981 ======================= Grid point 634 (74/96) ======================= q-point: ( 0.07 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.839 ( 6.105 3.524 20.543) 21.719 1.899 ( 10.187 5.882 20.969) 24.043 2.228 ( 4.660 2.690 -15.893) 16.779 2.295 ( 9.702 5.601 -16.095) 19.610 3.056 ( 6.282 3.627 33.826) 34.595 3.690 ( 1.320 0.762 -25.185) 25.231 8.009 ( -13.560 -7.829 10.245) 18.712 8.115 ( -6.119 -3.533 0.714) 7.101 8.166 ( -2.308 -1.333 6.966) 7.458 8.306 ( -2.171 -1.253 -5.909) 6.418 8.633 ( 9.471 5.468 -5.058) 12.049 8.655 ( 3.202 1.849 -7.043) 7.954 12.029 ( -6.028 -3.480 8.895) 11.295 12.260 ( -7.591 -4.383 -12.399) 15.184 13.752 ( -0.317 -0.183 5.059) 5.072 13.834 ( 6.564 3.790 4.866) 9.007 13.838 ( -0.704 -0.407 -2.892) 3.004 13.914 ( 5.713 3.298 -2.550) 7.072 ======================= Grid point 635 (75/96) ======================= q-point: ( 0.14 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.026 ( 9.565 5.523 18.214) 21.302 2.153 ( 10.474 6.047 20.971) 24.208 2.373 ( 7.490 4.324 -14.164) 16.596 2.554 ( 11.301 6.525 -16.311) 20.889 3.279 ( 12.759 7.367 24.262) 28.385 3.746 ( 3.775 2.180 -19.073) 19.565 7.720 ( -11.564 -6.677 13.910) 19.282 7.947 ( -8.153 -4.707 -6.550) 11.469 8.097 ( -3.447 -1.990 6.943) 8.003 8.237 ( -3.580 -2.067 -6.010) 7.295 8.676 ( -0.754 -0.435 0.189) 0.891 8.784 ( 2.207 1.274 -9.313) 9.656 11.870 ( -6.844 -3.951 6.319) 10.118 12.045 ( -10.063 -5.810 -9.799) 15.200 13.734 ( -1.471 -0.850 4.307) 4.630 13.812 ( -1.674 -0.966 -2.874) 3.463 14.032 ( 10.000 5.773 3.996) 12.219 14.095 ( 9.648 5.570 -1.737) 11.275 ======================= Grid point 636 (76/96) ======================= q-point: ( 0.21 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.256 ( 9.998 5.772 15.702) 19.489 2.359 ( 7.587 4.380 19.347) 21.238 2.554 ( 7.909 4.566 -12.060) 15.128 2.765 ( 6.625 3.825 -17.801) 19.375 3.603 ( 14.234 8.218 14.076) 21.640 3.862 ( 5.936 3.427 -10.140) 12.239 7.471 ( -10.212 -5.896 14.685) 18.834 7.748 ( -9.087 -5.246 -10.752) 15.023 8.019 ( -3.140 -1.813 6.401) 7.356 8.150 ( -3.870 -2.234 -5.653) 7.206 8.611 ( -4.544 -2.623 3.384) 6.244 8.749 ( -4.522 -2.611 -9.040) 10.440 11.746 ( -3.645 -2.104 2.467) 4.878 11.840 ( -7.054 -4.073 -6.133) 10.196 13.678 ( -3.371 -1.946 4.062) 5.626 13.760 ( -2.789 -1.610 -3.479) 4.741 14.266 ( 9.941 5.739 4.811) 12.446 14.343 ( 11.411 6.588 -2.216) 13.362 ======================= Grid point 637 (77/96) ======================= q-point: ( 0.29 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.470 ( 8.395 4.847 13.424) 16.558 2.515 ( 6.266 3.618 14.507) 16.211 2.722 ( 6.438 3.717 -9.954) 12.423 2.867 ( 2.699 1.558 -17.381) 17.658 3.885 ( 9.418 5.438 6.945) 12.904 3.990 ( 4.624 2.669 -3.018) 6.133 7.252 ( -8.692 -5.018 13.949) 17.185 7.535 ( -9.145 -5.280 -12.242) 16.167 7.959 ( -1.964 -1.134 5.224) 5.695 8.066 ( -3.248 -1.875 -4.639) 5.965 8.491 ( -5.291 -3.055 4.182) 7.404 8.618 ( -5.975 -3.450 -7.388) 10.109 11.697 ( -0.922 -0.533 0.164) 1.078 11.737 ( -1.892 -1.092 -3.377) 4.022 13.582 ( -4.830 -2.788 4.683) 7.282 13.685 ( -3.696 -2.134 -4.780) 6.407 14.479 ( 8.379 4.838 7.039) 11.965 14.597 ( 10.260 5.924 -3.797) 12.441 ======================= Grid point 638 (78/96) ======================= q-point: ( 0.36 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.635 ( 5.854 3.380 11.360) 13.219 2.650 ( 5.371 3.101 8.949) 10.888 2.844 ( 4.072 2.351 -7.964) 9.248 2.911 ( 1.446 0.835 -14.660) 14.755 4.010 ( 1.557 0.899 4.621) 4.958 4.075 ( 2.907 1.679 -1.593) 3.716 7.079 ( -6.098 -3.521 12.549) 14.390 7.342 ( -7.260 -4.192 -11.719) 14.409 7.929 ( -0.738 -0.426 3.677) 3.775 8.003 ( -2.234 -1.290 -3.152) 4.073 8.387 ( -3.537 -2.042 4.422) 6.020 8.503 ( -3.747 -2.163 -6.185) 7.548 11.695 ( 0.702 0.405 0.569) 0.990 11.732 ( 0.722 0.417 -2.858) 2.977 13.468 ( -4.803 -2.773 5.731) 7.975 13.597 ( -3.676 -2.122 -6.218) 7.529 14.645 ( 5.913 3.414 9.249) 11.496 14.802 ( 7.387 4.265 -5.267) 10.025 ======================= Grid point 639 (79/96) ======================= q-point: ( 0.43 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.738 ( 3.012 1.739 9.654) 10.261 2.753 ( 3.331 1.923 5.025) 6.328 2.910 ( 1.779 1.027 -6.321) 6.647 2.939 ( 0.979 0.566 -11.844) 11.898 4.006 ( -0.996 -0.575 5.889) 6.000 4.112 ( 0.492 0.284 -4.102) 4.141 6.975 ( -2.993 -1.728 11.296) 11.813 7.213 ( -3.849 -2.222 -10.650) 11.540 7.922 ( 0.033 0.019 2.176) 2.176 7.963 ( -1.245 -0.719 -1.624) 2.169 8.330 ( -1.516 -0.875 4.916) 5.219 8.446 ( -1.377 -0.795 -5.759) 5.974 11.721 ( 1.299 0.750 0.525) 1.589 11.748 ( 0.450 0.260 -2.010) 2.076 13.375 ( -3.004 -1.734 6.648) 7.498 13.526 ( -2.316 -1.337 -7.284) 7.760 14.748 ( 3.018 1.742 10.773) 11.322 14.931 ( 3.800 2.194 -6.206) 7.601 ======================= Grid point 640 (80/96) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.772 ( 0.000 0.000 8.925) 8.925 2.793 ( 0.000 0.000 3.694) 3.694 2.930 ( 0.000 0.000 -5.625) 5.625 2.951 ( -0.000 -0.000 -10.716) 10.716 3.991 ( 0.000 0.000 6.442) 6.442 4.115 ( 0.000 0.000 -5.219) 5.219 6.941 ( 0.000 0.000 10.802) 10.802 7.168 ( 0.000 0.000 -10.177) 10.177 7.924 ( 0.000 0.000 1.342) 1.342 7.947 ( 0.000 0.000 -0.765) 0.765 8.313 ( 0.000 0.000 5.199) 5.199 8.432 ( 0.000 0.000 -5.688) 5.688 11.742 ( -0.000 -0.000 -0.255) 0.255 11.749 ( 0.000 0.000 -0.923) 0.923 13.339 ( 0.000 0.000 7.009) 7.009 13.498 ( 0.000 0.000 -7.675) 7.675 14.783 ( 0.000 0.000 11.310) 11.310 14.975 ( 0.000 0.000 -6.522) 6.522 ======================= Grid point 649 (81/96) ======================= q-point: ( 0.07 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.980 ( 5.738 9.938 18.671) 21.916 2.073 ( 5.781 10.013 20.579) 23.604 2.342 ( 4.774 8.268 -14.237) 17.142 2.475 ( 6.429 11.135 -15.984) 20.514 3.203 ( 6.411 11.105 27.221) 30.090 3.725 ( 1.696 2.938 -21.142) 21.413 7.792 ( -7.019 -12.157 13.304) 19.340 7.993 ( -4.533 -7.852 -4.590) 10.162 8.127 ( -1.712 -2.965 6.382) 7.243 8.254 ( -1.979 -3.427 -5.600) 6.857 8.679 ( 0.210 0.363 -1.512) 1.569 8.762 ( 2.604 4.510 -8.688) 10.129 11.913 ( -4.148 -7.185 7.216) 10.995 12.107 ( -5.787 -10.024 -10.642) 15.723 13.749 ( -0.197 -0.341 4.346) 4.364 13.824 ( -0.588 -1.018 -2.464) 2.730 13.969 ( 5.307 9.192 3.772) 11.264 14.030 ( 4.596 7.960 -1.761) 9.359 ======================= Grid point 650 (82/96) ======================= q-point: ( 0.14 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.200 ( 6.349 11.078 16.157) 20.594 2.265 ( 7.809 5.295 18.449) 20.722 2.531 ( 5.248 10.812 -11.160) 16.400 2.689 ( 7.206 6.276 -16.802) 19.330 3.479 ( 11.013 11.971 17.553) 23.931 3.812 ( 4.100 4.327 -13.481) 14.740 7.553 ( -7.958 -9.513 14.604) 19.160 7.817 ( -6.537 -7.968 -9.479) 14.003 8.057 ( -2.999 -2.224 6.075) 7.131 8.179 ( -2.678 -3.377 -5.217) 6.767 8.646 ( -2.656 -2.847 2.431) 4.591 8.778 ( -1.947 -2.376 -9.353) 9.844 11.781 ( -3.690 -4.183 3.791) 6.744 11.904 ( -6.455 -7.447 -7.432) 12.343 13.726 ( -2.515 -0.115 3.623) 4.412 13.793 ( -1.925 -0.965 -2.506) 3.304 14.175 ( 7.657 8.165 3.261) 11.659 14.222 ( 8.994 6.813 -1.058) 11.332 ======================= Grid point 651 (83/96) ======================= q-point: ( 0.21 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.381 ( 5.941 4.482 14.777) 16.545 2.469 ( 7.160 8.802 12.587) 16.946 2.714 ( 3.248 10.138 -9.277) 14.121 2.837 ( 4.520 4.032 -16.031) 17.137 3.775 ( 10.379 8.374 9.498) 16.373 3.934 ( 4.846 3.426 -5.488) 8.083 7.331 ( -7.640 -7.689 14.309) 17.951 7.616 ( -7.513 -7.667 -11.934) 16.052 7.990 ( -2.591 -1.194 5.398) 6.106 8.100 ( -2.933 -2.519 -4.749) 6.124 8.543 ( -4.601 -4.052 3.868) 7.249 8.672 ( -4.991 -4.945 -7.853) 10.537 11.715 ( -1.409 -0.622 0.530) 1.629 11.765 ( -3.270 -2.936 -3.969) 5.922 13.657 ( -5.143 -0.369 3.884) 6.455 13.738 ( -3.543 -0.762 -3.516) 5.049 14.378 ( 8.012 5.113 5.067) 10.771 14.458 ( 10.961 4.574 -2.270) 12.092 ======================= Grid point 652 (84/96) ======================= q-point: ( 0.29 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.515 ( 6.235 1.690 10.717) 12.513 2.660 ( 4.862 7.987 6.639) 11.468 2.832 ( 1.113 6.394 -7.696) 10.067 2.946 ( 1.447 7.761 -11.392) 13.861 3.970 ( 4.905 2.791 4.612) 7.288 4.029 ( 3.697 1.148 -1.050) 4.011 7.144 ( -6.242 -5.414 13.129) 15.512 7.417 ( -7.077 -6.170 -12.112) 15.325 7.947 ( -1.551 -0.135 4.171) 4.452 8.032 ( -2.536 -1.463 -3.658) 4.685 8.430 ( -4.030 -2.914 4.049) 6.414 8.542 ( -4.190 -3.949 -6.267) 8.511 11.704 ( -0.448 1.402 0.101) 1.475 11.734 ( 0.148 1.053 -2.647) 2.853 13.550 ( -6.355 -0.503 4.926) 8.056 13.659 ( -4.621 -0.450 -5.101) 6.898 14.547 ( 7.495 1.697 7.623) 10.824 14.673 ( 10.131 1.454 -3.993) 10.987 ======================= Grid point 653 (85/96) ======================= q-point: ( 0.36 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.627 ( 5.208 0.448 7.121) 8.834 2.791 ( 3.611 3.510 -1.758) 5.334 2.897 ( -1.223 7.454 -0.977) 7.616 3.032 ( -1.587 9.364 -8.047) 12.448 4.008 ( -0.036 -0.943 4.944) 5.033 4.088 ( 2.173 -0.455 -2.594) 3.414 7.014 ( -3.962 -2.754 11.769) 12.719 7.262 ( -4.947 -3.520 -11.120) 12.670 7.931 ( -0.673 0.616 2.737) 2.886 7.985 ( -1.834 -0.552 -2.160) 2.887 8.353 ( -2.364 -1.283 4.337) 5.104 8.461 ( -1.868 -2.010 -5.523) 6.168 11.727 ( 0.320 2.801 0.731) 2.913 11.758 ( 0.129 2.334 -2.229) 3.229 13.442 ( -5.563 0.074 6.078) 8.240 13.579 ( -4.268 0.262 -6.555) 7.827 14.666 ( 6.063 -1.425 9.730) 11.553 14.828 ( 7.898 -1.725 -5.299) 9.666 ======================= Grid point 654 (86/96) ======================= q-point: ( 0.43 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.694 ( 2.643 -0.948 5.378) 6.067 2.855 ( 2.522 -1.110 -8.558) 8.991 2.937 ( -4.300 9.654 5.499) 11.914 3.076 ( -3.933 8.917 -6.565) 11.751 3.989 ( -0.307 -1.023 5.920) 6.016 4.101 ( 0.858 -1.363 -4.581) 4.856 6.952 ( -1.482 -0.514 10.891) 11.004 7.181 ( -1.884 -0.836 -10.284) 10.489 7.932 ( -0.296 0.941 1.503) 1.798 7.957 ( -1.016 0.127 -0.822) 1.313 8.320 ( -0.821 -0.130 4.791) 4.862 8.430 ( -0.285 -0.763 -5.397) 5.458 11.759 ( -0.263 2.888 0.300) 2.915 11.774 ( -1.140 2.318 -1.132) 2.820 13.373 ( -3.010 1.492 6.813) 7.596 13.527 ( -2.471 1.483 -7.411) 7.951 14.727 ( 3.976 -3.838 10.893) 12.215 14.908 ( 4.896 -4.437 -5.970) 8.905 ======================= Grid point 664 (87/96) ======================= q-point: ( 0.14 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.354 ( 2.895 5.014 15.332) 16.389 2.451 ( 6.896 11.944 10.692) 17.451 2.765 ( 6.738 11.670 -8.501) 15.933 2.796 ( 2.841 4.920 -15.008) 16.048 3.723 ( 6.735 11.666 10.695) 17.200 3.907 ( 2.765 4.789 -6.689) 8.679 7.359 ( -5.554 -9.620 14.364) 18.158 7.642 ( -5.380 -9.318 -11.710) 15.902 8.010 ( -1.345 -2.330 5.074) 5.743 8.113 ( -1.841 -3.188 -4.359) 5.706 8.563 ( -2.944 -5.100 3.594) 6.899 8.691 ( -3.436 -5.951 -7.913) 10.481 11.725 ( -0.707 -1.224 0.735) 1.594 11.780 ( -2.571 -4.453 -4.223) 6.654 13.713 ( -0.950 -1.645 2.875) 3.445 13.767 ( -1.025 -1.776 -1.954) 2.833 14.344 ( 4.602 7.972 1.735) 9.367 14.358 ( 4.083 7.072 0.565) 8.186 ======================= Grid point 665 (88/96) ======================= q-point: ( 0.21 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.457 ( 3.955 4.098 10.793) 12.203 2.653 ( 4.530 7.442 0.188) 8.714 2.891 ( 1.956 8.028 -5.018) 9.668 2.988 ( 4.978 11.000 -7.597) 14.266 3.917 ( 5.267 5.486 5.246) 9.239 3.985 ( 2.436 1.481 -1.417) 3.184 7.181 ( -5.153 -7.013 13.376) 15.958 7.458 ( -5.663 -7.739 -12.247) 15.555 7.971 ( -1.306 -0.678 4.076) 4.334 8.054 ( -1.870 -2.012 -3.606) 4.533 8.460 ( -3.288 -3.940 3.618) 6.279 8.565 ( -3.809 -5.392 -6.018) 8.933 11.727 ( -0.159 1.657 -0.770) 1.834 11.739 ( 0.459 0.664 -1.825) 1.995 13.652 ( -4.724 -0.420 3.475) 5.880 13.723 ( -2.570 -0.835 -2.879) 3.948 14.464 ( 3.668 3.445 3.960) 6.404 14.517 ( 8.167 1.371 -0.974) 8.339 ======================= Grid point 666 (89/96) ======================= q-point: ( 0.29 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.569 ( 4.161 3.789 6.410) 8.530 2.760 ( 2.748 2.652 -8.644) 9.450 3.016 ( 0.387 11.610 4.216) 12.358 3.150 ( 0.758 11.389 -6.292) 13.033 3.992 ( 0.715 -0.497 3.443) 3.551 4.035 ( 2.989 -0.644 -0.589) 3.114 7.049 ( -3.719 -3.821 12.114) 13.236 7.305 ( -4.573 -4.764 -11.503) 13.264 7.952 ( -0.831 0.575 2.944) 3.113 8.010 ( -1.663 -0.792 -2.371) 3.003 8.381 ( -2.471 -1.872 3.390) 4.593 8.469 ( -2.137 -3.244 -4.756) 6.141 11.754 ( 0.478 3.515 0.578) 3.594 11.780 ( 0.910 3.408 -1.848) 3.982 13.555 ( -6.307 0.749 4.998) 8.082 13.663 ( -4.097 0.797 -4.888) 6.427 14.544 ( 4.768 -1.851 7.039) 8.701 14.652 ( 8.454 -3.450 -2.917) 9.585 ======================= Grid point 667 (90/96) ======================= q-point: ( 0.36 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.664 ( 2.448 3.105 3.540) 5.307 2.817 ( 1.887 0.876 -9.945) 10.160 3.115 ( -2.936 12.153 6.214) 13.962 3.241 ( -3.050 11.134 -5.205) 12.663 3.977 ( -0.116 -2.018 4.555) 4.983 4.058 ( 1.775 -2.537 -2.951) 4.277 6.976 ( -2.059 -1.056 11.092) 11.331 7.210 ( -2.673 -1.645 -10.527) 10.985 7.951 ( -0.473 1.233 1.819) 2.248 7.981 ( -1.347 0.113 -0.933) 1.643 8.337 ( -1.387 -0.322 3.665) 3.931 8.425 ( -0.428 -1.515 -4.478) 4.747 11.801 ( -0.077 4.329 0.936) 4.430 11.822 ( -0.523 3.834 -1.067) 4.014 13.466 ( -5.247 2.258 6.298) 8.503 13.607 ( -4.038 2.590 -6.623) 8.178 14.592 ( 5.122 -5.752 9.329) 12.097 14.737 ( 7.465 -7.176 -4.177) 11.165 ======================= Grid point 668 (91/96) ======================= q-point: ( 0.43 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.702 ( -0.845 1.464 2.590) 3.093 2.838 ( 0.228 -0.394 -9.776) 9.787 3.151 ( -6.341 10.984 6.313) 14.167 3.270 ( -5.895 10.211 -4.724) 12.702 3.964 ( 0.893 -1.547 4.923) 5.238 4.058 ( 1.682 -2.913 -3.902) 5.151 6.954 ( -0.349 0.604 10.701) 10.724 7.179 ( -0.296 0.512 -10.117) 10.134 7.956 ( -0.739 1.280 1.016) 1.794 7.967 ( -0.455 0.788 0.026) 0.910 8.324 ( -0.317 0.549 3.914) 3.965 8.415 ( 0.439 -0.760 -4.527) 4.611 11.825 ( -2.001 3.467 0.605) 4.048 11.835 ( -2.037 3.529 -0.290) 4.085 13.431 ( -2.384 4.129 6.796) 8.301 13.584 ( -2.384 4.129 -7.293) 8.713 14.607 ( 4.396 -7.614 10.165) 13.440 14.765 ( 5.435 -9.413 -4.605) 11.805 ======================= Grid point 680 (92/96) ======================= q-point: ( 0.21 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.552 ( 3.096 5.363 6.141) 8.721 2.750 ( 1.841 3.189 -9.953) 10.613 3.076 ( 5.631 9.753 4.771) 12.231 3.205 ( 5.767 9.988 -5.603) 12.822 3.990 ( 1.038 1.798 1.743) 2.711 3.991 ( -0.401 -0.695 1.313) 1.539 7.063 ( -2.700 -4.676 12.235) 13.374 7.321 ( -3.319 -5.749 -11.646) 13.405 7.963 ( -0.027 -0.046 2.927) 2.927 8.021 ( -0.777 -1.345 -2.385) 2.846 8.394 ( -1.500 -2.598 2.867) 4.149 8.471 ( -2.221 -3.847 -4.255) 6.151 11.770 ( 1.689 2.926 0.366) 3.398 11.790 ( 2.014 3.489 -1.533) 4.310 13.628 ( -1.283 -2.223 3.867) 4.641 13.705 ( -0.468 -0.811 -3.024) 3.166 14.517 ( 0.316 0.548 1.968) 2.067 14.518 ( 0.226 0.392 1.590) 1.653 ======================= Grid point 681 (93/96) ======================= q-point: ( 0.29 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.660 ( 2.915 5.076 2.264) 6.276 2.803 ( 1.454 1.954 -10.248) 10.533 3.249 ( 1.843 11.133 6.402) 12.974 3.372 ( 1.521 10.515 -4.705) 11.619 3.961 ( -0.879 -2.387 2.736) 3.735 4.002 ( 1.038 -2.647 -0.913) 2.987 6.995 ( -1.590 -1.657 11.255) 11.487 7.233 ( -2.168 -2.440 -10.727) 11.212 7.967 ( -0.080 0.853 2.034) 2.207 8.000 ( -0.792 -0.247 -1.016) 1.312 8.356 ( -1.136 -0.638 2.354) 2.691 8.417 ( -0.731 -2.006 -3.276) 3.911 11.835 ( 1.311 4.265 1.212) 4.623 11.857 ( 1.147 3.972 -0.863) 4.223 13.571 ( -3.893 0.693 5.545) 6.810 13.691 ( -1.925 1.971 -5.164) 5.853 14.486 ( 0.057 -3.634 5.357) 6.473 14.548 ( 4.996 -6.447 -0.455) 8.169 ======================= Grid point 682 (94/96) ======================= q-point: ( 0.36 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.737 ( 0.334 3.823 -0.071) 3.838 2.835 ( 0.525 0.741 -8.870) 8.916 3.350 ( -3.210 11.039 6.307) 13.112 3.462 ( -3.450 10.723 -4.086) 11.982 3.927 ( 0.531 -3.121 3.208) 4.507 3.988 ( 1.915 -4.496 -2.460) 5.471 6.969 ( -0.766 0.174 10.693) 10.722 7.194 ( -0.979 -0.132 -10.109) 10.157 7.976 ( -0.123 1.175 1.234) 1.709 7.987 ( -0.882 0.408 0.240) 1.001 8.340 ( -0.756 0.518 2.403) 2.571 8.399 ( 0.311 -1.130 -3.148) 3.359 11.886 ( -0.488 3.879 1.240) 4.102 11.898 ( -0.852 3.483 0.089) 3.586 13.524 ( -3.464 3.226 6.891) 8.360 13.680 ( -2.982 4.510 -7.318) 9.099 14.458 ( 3.077 -6.908 8.048) 11.044 14.563 ( 5.943 -9.575 -1.787) 11.410 ======================= Grid point 695 (95/96) ======================= q-point: ( 0.29 0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.755 ( 2.312 4.004 -1.258) 4.791 2.834 ( 0.527 0.913 -8.268) 8.335 3.443 ( 4.527 7.840 6.565) 11.183 3.558 ( 4.539 7.862 -4.119) 9.970 3.903 ( -1.822 -3.155 1.664) 4.005 3.935 ( -2.162 -3.745 -1.089) 4.460 6.977 ( -0.196 -0.339 10.719) 10.726 7.203 ( -0.437 -0.757 -10.134) 10.171 7.983 ( 0.394 0.682 1.514) 1.707 7.997 ( -0.053 -0.091 0.166) 0.197 8.352 ( 0.070 0.122 1.253) 1.261 8.388 ( -0.533 -0.923 -2.075) 2.333 11.911 ( 1.721 2.981 1.486) 3.750 11.924 ( 1.413 2.448 0.226) 2.835 13.579 ( 0.047 0.081 7.004) 7.005 13.738 ( 1.381 2.391 -7.300) 7.805 14.411 ( -2.512 -4.352 3.838) 6.323 14.427 ( -2.293 -3.972 2.636) 5.290 ======================= Grid point 696 (96/96) ======================= q-point: ( 0.36 0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.801 ( -1.350 2.339 -3.246) 4.223 2.839 ( 0.245 -0.425 -6.593) 6.611 3.530 ( -3.428 5.937 6.981) 9.784 3.652 ( -4.243 7.349 -4.255) 9.492 3.860 ( 1.619 -2.804 1.130) 3.429 3.885 ( 2.958 -5.123 -1.236) 6.043 6.975 ( -0.144 0.249 10.541) 10.545 7.197 ( -0.097 0.168 -9.922) 9.924 7.992 ( -0.200 0.346 1.100) 1.170 7.994 ( -0.200 0.347 0.904) 0.989 8.355 ( -0.515 0.893 0.681) 1.235 8.379 ( 0.555 -0.961 -1.509) 1.873 11.943 ( -0.939 1.627 1.355) 2.316 11.948 ( -0.750 1.299 0.890) 1.744 13.578 ( -1.013 1.755 7.914) 8.169 13.766 ( -1.806 3.127 -9.253) 9.932 14.354 ( 1.453 -2.516 5.853) 6.535 14.394 ( 3.538 -6.127 2.011) 7.355 =================== 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 3/24696 10.0 3910.332 3910.332 1826.830 -0.000 0.000 -0.000 3/24696 20.0 978.411 978.411 969.710 -0.000 0.000 -0.000 3/24696 30.0 421.895 421.895 458.896 -0.000 -0.000 -0.000 3/24696 40.0 262.215 262.215 294.697 -0.000 -0.000 -0.000 3/24696 50.0 184.141 184.141 214.225 -0.000 -0.000 -0.000 3/24696 60.0 138.181 138.181 167.820 -0.000 -0.000 -0.000 3/24696 70.0 108.274 108.274 136.331 -0.000 -0.000 -0.000 3/24696 80.0 87.196 87.196 112.623 -0.000 -0.000 -0.000 3/24696 90.0 71.578 71.578 93.994 -0.000 -0.000 -0.000 3/24696 100.0 59.689 59.689 79.197 -0.000 -0.000 -0.000 3/24696 110.0 50.501 50.501 67.441 -0.000 -0.000 -0.000 3/24696 120.0 43.320 43.320 58.094 -0.000 -0.000 -0.000 3/24696 130.0 37.647 37.647 50.635 -0.000 -0.000 -0.000 3/24696 140.0 33.115 33.115 44.638 -0.000 -0.000 -0.000 3/24696 150.0 29.450 29.450 39.772 -0.000 -0.000 -0.000 3/24696 160.0 26.452 26.452 35.781 -0.000 -0.000 -0.000 3/24696 170.0 23.971 23.971 32.471 -0.000 -0.000 -0.000 3/24696 180.0 21.893 21.893 29.696 -0.000 -0.000 -0.000 3/24696 190.0 20.136 20.136 27.345 -0.000 -0.000 -0.000 3/24696 200.0 18.633 18.633 25.334 -0.000 -0.000 -0.000 3/24696 210.0 17.338 17.338 23.598 -0.000 -0.000 -0.000 3/24696 220.0 16.210 16.210 22.085 -0.000 -0.000 -0.000 3/24696 230.0 15.222 15.222 20.758 -0.000 -0.000 -0.000 3/24696 240.0 14.349 14.349 19.585 -0.000 -0.000 -0.000 3/24696 250.0 13.573 13.573 18.540 -0.000 -0.000 -0.000 3/24696 260.0 12.879 12.879 17.605 -0.000 -0.000 -0.000 3/24696 270.0 12.255 12.255 16.763 -0.000 -0.000 -0.000 3/24696 280.0 11.690 11.690 16.002 -0.000 -0.000 -0.000 3/24696 290.0 11.177 11.177 15.309 -0.000 -0.000 -0.000 3/24696 300.0 10.709 10.709 14.676 -0.000 -0.000 -0.000 3/24696 310.0 10.281 10.281 14.096 -0.000 -0.000 -0.000 3/24696 320.0 9.886 9.886 13.563 -0.000 -0.000 -0.000 3/24696 330.0 9.523 9.523 13.070 -0.000 -0.000 -0.000 3/24696 340.0 9.186 9.186 12.613 -0.000 -0.000 -0.000 3/24696 350.0 8.873 8.873 12.189 -0.000 -0.000 -0.000 3/24696 360.0 8.582 8.582 11.793 -0.000 -0.000 -0.000 3/24696 370.0 8.311 8.311 11.424 -0.000 -0.000 -0.000 3/24696 380.0 8.056 8.056 11.079 -0.000 -0.000 -0.000 3/24696 390.0 7.818 7.818 10.754 -0.000 -0.000 -0.000 3/24696 400.0 7.594 7.594 10.449 -0.000 -0.000 -0.000 3/24696 410.0 7.383 7.383 10.162 -0.000 -0.000 -0.000 3/24696 420.0 7.184 7.184 9.891 -0.000 -0.000 -0.000 3/24696 430.0 6.996 6.996 9.634 -0.000 -0.000 -0.000 3/24696 440.0 6.818 6.818 9.391 -0.000 -0.000 -0.000 3/24696 450.0 6.649 6.649 9.161 -0.000 -0.000 -0.000 3/24696 460.0 6.488 6.488 8.942 -0.000 -0.000 -0.000 3/24696 470.0 6.336 6.336 8.733 -0.000 -0.000 -0.000 3/24696 480.0 6.191 6.191 8.535 -0.000 -0.000 -0.000 3/24696 490.0 6.052 6.052 8.346 -0.000 -0.000 -0.000 3/24696 500.0 5.920 5.920 8.165 -0.000 -0.000 -0.000 3/24696 510.0 5.794 5.794 7.992 -0.000 -0.000 -0.000 3/24696 520.0 5.673 5.673 7.827 -0.000 -0.000 -0.000 3/24696 530.0 5.557 5.557 7.669 -0.000 -0.000 -0.000 3/24696 540.0 5.447 5.447 7.517 -0.000 -0.000 -0.000 3/24696 550.0 5.340 5.340 7.371 -0.000 -0.000 -0.000 3/24696 560.0 5.238 5.238 7.231 -0.000 -0.000 -0.000 3/24696 570.0 5.140 5.140 7.097 -0.000 -0.000 -0.000 3/24696 580.0 5.045 5.045 6.967 -0.000 -0.000 -0.000 3/24696 590.0 4.954 4.954 6.843 -0.000 -0.000 -0.000 3/24696 600.0 4.867 4.867 6.722 -0.000 -0.000 -0.000 3/24696 610.0 4.782 4.782 6.606 -0.000 -0.000 -0.000 3/24696 620.0 4.701 4.701 6.495 -0.000 -0.000 -0.000 3/24696 630.0 4.622 4.622 6.387 -0.000 -0.000 -0.000 3/24696 640.0 4.546 4.546 6.282 -0.000 -0.000 -0.000 3/24696 650.0 4.473 4.473 6.181 -0.000 -0.000 -0.000 3/24696 660.0 4.402 4.402 6.084 -0.000 -0.000 -0.000 3/24696 670.0 4.333 4.333 5.989 -0.000 -0.000 -0.000 3/24696 680.0 4.266 4.266 5.898 -0.000 -0.000 -0.000 3/24696 690.0 4.202 4.202 5.809 -0.000 -0.000 -0.000 3/24696 700.0 4.139 4.139 5.723 -0.000 -0.000 -0.000 3/24696 710.0 4.078 4.078 5.639 -0.000 -0.000 -0.000 3/24696 720.0 4.019 4.019 5.558 -0.000 -0.000 -0.000 3/24696 730.0 3.962 3.962 5.480 -0.000 -0.000 -0.000 3/24696 740.0 3.907 3.907 5.403 -0.000 -0.000 -0.000 3/24696 750.0 3.853 3.853 5.329 -0.000 -0.000 -0.000 3/24696 760.0 3.800 3.800 5.257 -0.000 -0.000 -0.000 3/24696 770.0 3.749 3.749 5.187 -0.000 -0.000 -0.000 3/24696 780.0 3.700 3.700 5.119 -0.000 -0.000 -0.000 3/24696 790.0 3.651 3.651 5.052 -0.000 -0.000 -0.000 3/24696 800.0 3.604 3.604 4.987 -0.000 -0.000 -0.000 3/24696 810.0 3.558 3.558 4.924 -0.000 -0.000 -0.000 3/24696 820.0 3.514 3.514 4.863 -0.000 -0.000 -0.000 3/24696 830.0 3.470 3.470 4.803 -0.000 -0.000 -0.000 3/24696 840.0 3.428 3.428 4.744 -0.000 -0.000 -0.000 3/24696 850.0 3.386 3.386 4.687 -0.000 -0.000 -0.000 3/24696 860.0 3.346 3.346 4.632 -0.000 -0.000 -0.000 3/24696 870.0 3.307 3.307 4.577 -0.000 -0.000 -0.000 3/24696 880.0 3.268 3.268 4.524 -0.000 -0.000 -0.000 3/24696 890.0 3.231 3.231 4.473 -0.000 -0.000 -0.000 3/24696 900.0 3.194 3.194 4.422 -0.000 -0.000 -0.000 3/24696 910.0 3.158 3.158 4.373 -0.000 -0.000 -0.000 3/24696 920.0 3.123 3.123 4.324 -0.000 -0.000 -0.000 3/24696 930.0 3.089 3.089 4.277 -0.000 -0.000 -0.000 3/24696 940.0 3.055 3.055 4.231 -0.000 -0.000 -0.000 3/24696 950.0 3.022 3.022 4.185 -0.000 -0.000 -0.000 3/24696 960.0 2.990 2.990 4.141 -0.000 -0.000 -0.000 3/24696 970.0 2.959 2.959 4.098 -0.000 -0.000 -0.000 3/24696 980.0 2.928 2.928 4.056 -0.000 -0.000 -0.000 3/24696 990.0 2.898 2.898 4.014 -0.000 -0.000 -0.000 3/24696 1000.0 2.869 2.869 3.973 -0.000 -0.000 -0.000 3/24696 Thermal conductivity related properties were written into "kappa-m14147.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:24:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|