----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:35:03]------------------------- 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 3.123040440828730 0.000000000000000 0.000000000000000 b -1.561520220414365 2.704632358803832 0.000000000000000 c 0.000000000000000 0.000000000000000 8.878718510000001 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.10493288180658 15.999 2 O 0.00000000000000 0.00000000000000 0.60493288180658 15.999 *3 O 0.33333333333333 0.66666666666667 0.39507044997574 15.999 4 O 0.66666666666667 0.33333333333333 0.89507044997575 15.999 *5 Pt 0.66666666666667 0.33333333333333 0.49999666821768 195.084 6 Pt 0.33333333333333 0.66666666666667 0.99999666821768 195.084 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.123040440828730 0.000000000000000 0.000000000000000 b -1.561520220414365 2.704632358803832 0.000000000000000 c 0.000000000000000 0.000000000000000 8.878718510000001 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.10493288180658 15.999 > 1 2 O 0.00000000000000 0.00000000000000 0.60493288180658 15.999 > 2 *3 O 0.33333333333333 0.66666666666667 0.39507044997574 15.999 > 3 4 O 0.66666666666667 0.33333333333333 0.89507044997575 15.999 > 4 *5 Pt 0.66666666666667 0.33333333333333 0.49999666821768 195.084 > 5 6 Pt 0.33333333333333 0.66666666666667 0.99999666821768 195.084 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.369121322486190 0.000000000000000 0.000000000000000 b -4.684560661243095 8.113897076411497 0.000000000000000 c 0.000000000000000 0.000000000000000 17.757437020000001 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.05246644090329 15.999 > 1 2 O 0.33333333333333 0.00000000000000 0.05246644090329 15.999 > 1 3 O 0.66666666666667 0.00000000000000 0.05246644090329 15.999 > 1 4 O 0.00000000000000 0.33333333333333 0.05246644090329 15.999 > 1 5 O 0.33333333333333 0.33333333333333 0.05246644090329 15.999 > 1 6 O 0.66666666666667 0.33333333333333 0.05246644090329 15.999 > 1 7 O 0.00000000000000 0.66666666666667 0.05246644090329 15.999 > 1 8 O 0.33333333333333 0.66666666666667 0.05246644090329 15.999 > 1 9 O 0.66666666666667 0.66666666666667 0.05246644090329 15.999 > 1 10 O 0.00000000000000 0.00000000000000 0.55246644090329 15.999 > 1 11 O 0.33333333333333 0.00000000000000 0.55246644090329 15.999 > 1 12 O 0.66666666666667 0.00000000000000 0.55246644090329 15.999 > 1 13 O 0.00000000000000 0.33333333333333 0.55246644090329 15.999 > 1 14 O 0.33333333333333 0.33333333333333 0.55246644090329 15.999 > 1 15 O 0.66666666666667 0.33333333333333 0.55246644090329 15.999 > 1 16 O 0.00000000000000 0.66666666666667 0.55246644090329 15.999 > 1 17 O 0.33333333333333 0.66666666666667 0.55246644090329 15.999 > 1 18 O 0.66666666666667 0.66666666666667 0.55246644090329 15.999 > 1 19 O 0.00000000000000 0.00000000000000 0.30246644090329 15.999 > 2 20 O 0.33333333333333 0.00000000000000 0.30246644090329 15.999 > 2 21 O 0.66666666666667 0.00000000000000 0.30246644090329 15.999 > 2 22 O 0.00000000000000 0.33333333333333 0.30246644090329 15.999 > 2 23 O 0.33333333333333 0.33333333333333 0.30246644090329 15.999 > 2 24 O 0.66666666666667 0.33333333333333 0.30246644090329 15.999 > 2 25 O 0.00000000000000 0.66666666666667 0.30246644090329 15.999 > 2 26 O 0.33333333333333 0.66666666666667 0.30246644090329 15.999 > 2 27 O 0.66666666666667 0.66666666666667 0.30246644090329 15.999 > 2 28 O 0.00000000000000 0.00000000000000 0.80246644090329 15.999 > 2 29 O 0.33333333333333 0.00000000000000 0.80246644090329 15.999 > 2 30 O 0.66666666666667 0.00000000000000 0.80246644090329 15.999 > 2 31 O 0.00000000000000 0.33333333333333 0.80246644090329 15.999 > 2 32 O 0.33333333333333 0.33333333333333 0.80246644090329 15.999 > 2 33 O 0.66666666666667 0.33333333333333 0.80246644090329 15.999 > 2 34 O 0.00000000000000 0.66666666666667 0.80246644090329 15.999 > 2 35 O 0.33333333333333 0.66666666666667 0.80246644090329 15.999 > 2 36 O 0.66666666666667 0.66666666666667 0.80246644090329 15.999 > 2 *37 O 0.11111111111111 0.22222222222222 0.19753522498787 15.999 > 3 38 O 0.44444444444444 0.22222222222222 0.19753522498787 15.999 > 3 39 O 0.77777777777778 0.22222222222222 0.19753522498787 15.999 > 3 40 O 0.11111111111111 0.55555555555556 0.19753522498787 15.999 > 3 41 O 0.44444444444444 0.55555555555556 0.19753522498787 15.999 > 3 42 O 0.77777777777778 0.55555555555556 0.19753522498787 15.999 > 3 43 O 0.11111111111111 0.88888888888889 0.19753522498787 15.999 > 3 44 O 0.44444444444444 0.88888888888889 0.19753522498787 15.999 > 3 45 O 0.77777777777778 0.88888888888889 0.19753522498787 15.999 > 3 46 O 0.11111111111111 0.22222222222222 0.69753522498787 15.999 > 3 47 O 0.44444444444444 0.22222222222222 0.69753522498787 15.999 > 3 48 O 0.77777777777778 0.22222222222222 0.69753522498787 15.999 > 3 49 O 0.11111111111111 0.55555555555556 0.69753522498787 15.999 > 3 50 O 0.44444444444444 0.55555555555556 0.69753522498787 15.999 > 3 51 O 0.77777777777778 0.55555555555556 0.69753522498787 15.999 > 3 52 O 0.11111111111111 0.88888888888889 0.69753522498787 15.999 > 3 53 O 0.44444444444444 0.88888888888889 0.69753522498787 15.999 > 3 54 O 0.77777777777778 0.88888888888889 0.69753522498787 15.999 > 3 55 O 0.22222222222222 0.11111111111111 0.44753522498787 15.999 > 4 56 O 0.55555555555556 0.11111111111111 0.44753522498787 15.999 > 4 57 O 0.88888888888889 0.11111111111111 0.44753522498787 15.999 > 4 58 O 0.22222222222222 0.44444444444444 0.44753522498787 15.999 > 4 59 O 0.55555555555556 0.44444444444444 0.44753522498787 15.999 > 4 60 O 0.88888888888889 0.44444444444444 0.44753522498787 15.999 > 4 61 O 0.22222222222222 0.77777777777778 0.44753522498787 15.999 > 4 62 O 0.55555555555556 0.77777777777778 0.44753522498787 15.999 > 4 63 O 0.88888888888889 0.77777777777778 0.44753522498787 15.999 > 4 64 O 0.22222222222222 0.11111111111111 0.94753522498787 15.999 > 4 65 O 0.55555555555556 0.11111111111111 0.94753522498787 15.999 > 4 66 O 0.88888888888889 0.11111111111111 0.94753522498787 15.999 > 4 67 O 0.22222222222222 0.44444444444444 0.94753522498787 15.999 > 4 68 O 0.55555555555556 0.44444444444444 0.94753522498787 15.999 > 4 69 O 0.88888888888889 0.44444444444444 0.94753522498787 15.999 > 4 70 O 0.22222222222222 0.77777777777778 0.94753522498787 15.999 > 4 71 O 0.55555555555556 0.77777777777778 0.94753522498787 15.999 > 4 72 O 0.88888888888889 0.77777777777778 0.94753522498787 15.999 > 4 *73 Pt 0.22222222222222 0.11111111111111 0.24999833410884 195.084 > 5 74 Pt 0.55555555555556 0.11111111111111 0.24999833410884 195.084 > 5 75 Pt 0.88888888888889 0.11111111111111 0.24999833410884 195.084 > 5 76 Pt 0.22222222222222 0.44444444444444 0.24999833410884 195.084 > 5 77 Pt 0.55555555555556 0.44444444444444 0.24999833410884 195.084 > 5 78 Pt 0.88888888888889 0.44444444444444 0.24999833410884 195.084 > 5 79 Pt 0.22222222222222 0.77777777777778 0.24999833410884 195.084 > 5 80 Pt 0.55555555555556 0.77777777777778 0.24999833410884 195.084 > 5 81 Pt 0.88888888888889 0.77777777777778 0.24999833410884 195.084 > 5 82 Pt 0.22222222222222 0.11111111111111 0.74999833410884 195.084 > 5 83 Pt 0.55555555555556 0.11111111111111 0.74999833410884 195.084 > 5 84 Pt 0.88888888888889 0.11111111111111 0.74999833410884 195.084 > 5 85 Pt 0.22222222222222 0.44444444444444 0.74999833410884 195.084 > 5 86 Pt 0.55555555555556 0.44444444444444 0.74999833410884 195.084 > 5 87 Pt 0.88888888888889 0.44444444444444 0.74999833410884 195.084 > 5 88 Pt 0.22222222222222 0.77777777777778 0.74999833410884 195.084 > 5 89 Pt 0.55555555555556 0.77777777777778 0.74999833410884 195.084 > 5 90 Pt 0.88888888888889 0.77777777777778 0.74999833410884 195.084 > 5 91 Pt 0.11111111111111 0.22222222222222 0.49999833410884 195.084 > 6 92 Pt 0.44444444444444 0.22222222222222 0.49999833410884 195.084 > 6 93 Pt 0.77777777777778 0.22222222222222 0.49999833410884 195.084 > 6 94 Pt 0.11111111111111 0.55555555555556 0.49999833410884 195.084 > 6 95 Pt 0.44444444444444 0.55555555555556 0.49999833410884 195.084 > 6 96 Pt 0.77777777777778 0.55555555555556 0.49999833410884 195.084 > 6 97 Pt 0.11111111111111 0.88888888888889 0.49999833410884 195.084 > 6 98 Pt 0.44444444444444 0.88888888888889 0.49999833410884 195.084 > 6 99 Pt 0.77777777777778 0.88888888888889 0.49999833410884 195.084 > 6 100 Pt 0.11111111111111 0.22222222222222 0.99999833410884 195.084 > 6 101 Pt 0.44444444444444 0.22222222222222 0.99999833410884 195.084 > 6 102 Pt 0.77777777777778 0.22222222222222 0.99999833410884 195.084 > 6 103 Pt 0.11111111111111 0.55555555555556 0.99999833410884 195.084 > 6 104 Pt 0.44444444444444 0.55555555555556 0.99999833410884 195.084 > 6 105 Pt 0.77777777777778 0.55555555555556 0.99999833410884 195.084 > 6 106 Pt 0.11111111111111 0.88888888888889 0.99999833410884 195.084 > 6 107 Pt 0.44444444444444 0.88888888888889 0.99999833410884 195.084 > 6 108 Pt 0.77777777777778 0.88888888888889 0.99999833410884 195.084 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.8429421 -0.0000000 0.0000000 0.0000000 9.8429421 0.0000000 0.0000000 0.0000000 3.2167506 -------------------------- Born effective charges -------------------------- 1 O -2.0565375 -0.0000000 0.0000000 0.0000000 -2.0565375 0.0000000 0.0000000 0.0000000 -0.3593510 2 O -2.0565375 -0.0000000 0.0000000 0.0000000 -2.0565375 0.0000000 0.0000000 0.0000000 -0.3593510 3 O -2.0193189 0.0000000 0.0000000 -0.0000000 -2.0193189 0.0000000 0.0000000 0.0000000 -0.3611251 4 O -2.0193189 0.0000000 0.0000000 -0.0000000 -2.0193189 0.0000000 0.0000000 0.0000000 -0.3611251 5 Pt 4.0758564 -0.0000000 0.0000000 0.0000000 4.0758564 0.0000000 0.0000000 0.0000000 0.7204761 6 Pt 4.0758564 -0.0000000 0.0000000 0.0000000 4.0758564 0.0000000 0.0000000 0.0000000 0.7204761 ---------------------------------------------------------------------------- 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: 216 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: 216 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 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:35:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:35:07]------------------------- 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 3.123040440828730 0.000000000000000 0.000000000000000 b -1.561520220414365 2.704632358803832 0.000000000000000 c 0.000000000000000 0.000000000000000 8.878718510000001 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.10493288180658 15.999 2 O 0.00000000000000 0.00000000000000 0.60493288180658 15.999 3 O 0.33333333333333 0.66666666666667 0.39507044997574 15.999 4 O 0.66666666666667 0.33333333333333 0.89507044997575 15.999 5 Pt 0.66666666666667 0.33333333333333 0.49999666821768 195.084 6 Pt 0.33333333333333 0.66666666666667 0.99999666821768 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.369121322486190 0.000000000000000 0.000000000000000 b -4.684560661243095 8.113897076411497 0.000000000000000 c 0.000000000000000 0.000000000000000 17.757437020000001 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.05246644090329 15.999 > 1 2 O 0.33333333333333 0.00000000000000 0.05246644090329 15.999 > 1 3 O 0.66666666666667 0.00000000000000 0.05246644090329 15.999 > 1 4 O 0.00000000000000 0.33333333333333 0.05246644090329 15.999 > 1 5 O 0.33333333333333 0.33333333333333 0.05246644090329 15.999 > 1 6 O 0.66666666666667 0.33333333333333 0.05246644090329 15.999 > 1 7 O 0.00000000000000 0.66666666666667 0.05246644090329 15.999 > 1 8 O 0.33333333333333 0.66666666666667 0.05246644090329 15.999 > 1 9 O 0.66666666666667 0.66666666666667 0.05246644090329 15.999 > 1 10 O 0.00000000000000 0.00000000000000 0.55246644090329 15.999 > 1 11 O 0.33333333333333 0.00000000000000 0.55246644090329 15.999 > 1 12 O 0.66666666666667 0.00000000000000 0.55246644090329 15.999 > 1 13 O 0.00000000000000 0.33333333333333 0.55246644090329 15.999 > 1 14 O 0.33333333333333 0.33333333333333 0.55246644090329 15.999 > 1 15 O 0.66666666666667 0.33333333333333 0.55246644090329 15.999 > 1 16 O 0.00000000000000 0.66666666666667 0.55246644090329 15.999 > 1 17 O 0.33333333333333 0.66666666666667 0.55246644090329 15.999 > 1 18 O 0.66666666666667 0.66666666666667 0.55246644090329 15.999 > 1 19 O 0.00000000000000 0.00000000000000 0.30246644090329 15.999 > 19 20 O 0.33333333333333 0.00000000000000 0.30246644090329 15.999 > 19 21 O 0.66666666666667 0.00000000000000 0.30246644090329 15.999 > 19 22 O 0.00000000000000 0.33333333333333 0.30246644090329 15.999 > 19 23 O 0.33333333333333 0.33333333333333 0.30246644090329 15.999 > 19 24 O 0.66666666666667 0.33333333333333 0.30246644090329 15.999 > 19 25 O 0.00000000000000 0.66666666666667 0.30246644090329 15.999 > 19 26 O 0.33333333333333 0.66666666666667 0.30246644090329 15.999 > 19 27 O 0.66666666666667 0.66666666666667 0.30246644090329 15.999 > 19 28 O 0.00000000000000 0.00000000000000 0.80246644090329 15.999 > 19 29 O 0.33333333333333 0.00000000000000 0.80246644090329 15.999 > 19 30 O 0.66666666666667 0.00000000000000 0.80246644090329 15.999 > 19 31 O 0.00000000000000 0.33333333333333 0.80246644090329 15.999 > 19 32 O 0.33333333333333 0.33333333333333 0.80246644090329 15.999 > 19 33 O 0.66666666666667 0.33333333333333 0.80246644090329 15.999 > 19 34 O 0.00000000000000 0.66666666666667 0.80246644090329 15.999 > 19 35 O 0.33333333333333 0.66666666666667 0.80246644090329 15.999 > 19 36 O 0.66666666666667 0.66666666666667 0.80246644090329 15.999 > 19 37 O 0.11111111111111 0.22222222222222 0.19753522498787 15.999 > 37 38 O 0.44444444444444 0.22222222222222 0.19753522498787 15.999 > 37 39 O 0.77777777777778 0.22222222222222 0.19753522498787 15.999 > 37 40 O 0.11111111111111 0.55555555555556 0.19753522498787 15.999 > 37 41 O 0.44444444444444 0.55555555555556 0.19753522498787 15.999 > 37 42 O 0.77777777777778 0.55555555555556 0.19753522498787 15.999 > 37 43 O 0.11111111111111 0.88888888888889 0.19753522498787 15.999 > 37 44 O 0.44444444444444 0.88888888888889 0.19753522498787 15.999 > 37 45 O 0.77777777777778 0.88888888888889 0.19753522498787 15.999 > 37 46 O 0.11111111111111 0.22222222222222 0.69753522498787 15.999 > 37 47 O 0.44444444444444 0.22222222222222 0.69753522498787 15.999 > 37 48 O 0.77777777777778 0.22222222222222 0.69753522498787 15.999 > 37 49 O 0.11111111111111 0.55555555555556 0.69753522498787 15.999 > 37 50 O 0.44444444444444 0.55555555555556 0.69753522498787 15.999 > 37 51 O 0.77777777777778 0.55555555555556 0.69753522498787 15.999 > 37 52 O 0.11111111111111 0.88888888888889 0.69753522498787 15.999 > 37 53 O 0.44444444444444 0.88888888888889 0.69753522498787 15.999 > 37 54 O 0.77777777777778 0.88888888888889 0.69753522498787 15.999 > 37 55 O 0.22222222222222 0.11111111111111 0.44753522498787 15.999 > 55 56 O 0.55555555555556 0.11111111111111 0.44753522498787 15.999 > 55 57 O 0.88888888888889 0.11111111111111 0.44753522498787 15.999 > 55 58 O 0.22222222222222 0.44444444444444 0.44753522498787 15.999 > 55 59 O 0.55555555555556 0.44444444444444 0.44753522498787 15.999 > 55 60 O 0.88888888888889 0.44444444444444 0.44753522498787 15.999 > 55 61 O 0.22222222222222 0.77777777777778 0.44753522498787 15.999 > 55 62 O 0.55555555555556 0.77777777777778 0.44753522498787 15.999 > 55 63 O 0.88888888888889 0.77777777777778 0.44753522498787 15.999 > 55 64 O 0.22222222222222 0.11111111111111 0.94753522498787 15.999 > 55 65 O 0.55555555555556 0.11111111111111 0.94753522498787 15.999 > 55 66 O 0.88888888888889 0.11111111111111 0.94753522498787 15.999 > 55 67 O 0.22222222222222 0.44444444444444 0.94753522498787 15.999 > 55 68 O 0.55555555555556 0.44444444444444 0.94753522498787 15.999 > 55 69 O 0.88888888888889 0.44444444444444 0.94753522498787 15.999 > 55 70 O 0.22222222222222 0.77777777777778 0.94753522498787 15.999 > 55 71 O 0.55555555555556 0.77777777777778 0.94753522498787 15.999 > 55 72 O 0.88888888888889 0.77777777777778 0.94753522498787 15.999 > 55 73 Pt 0.22222222222222 0.11111111111111 0.24999833410884 195.084 > 73 74 Pt 0.55555555555556 0.11111111111111 0.24999833410884 195.084 > 73 75 Pt 0.88888888888889 0.11111111111111 0.24999833410884 195.084 > 73 76 Pt 0.22222222222222 0.44444444444444 0.24999833410884 195.084 > 73 77 Pt 0.55555555555556 0.44444444444444 0.24999833410884 195.084 > 73 78 Pt 0.88888888888889 0.44444444444444 0.24999833410884 195.084 > 73 79 Pt 0.22222222222222 0.77777777777778 0.24999833410884 195.084 > 73 80 Pt 0.55555555555556 0.77777777777778 0.24999833410884 195.084 > 73 81 Pt 0.88888888888889 0.77777777777778 0.24999833410884 195.084 > 73 82 Pt 0.22222222222222 0.11111111111111 0.74999833410884 195.084 > 73 83 Pt 0.55555555555556 0.11111111111111 0.74999833410884 195.084 > 73 84 Pt 0.88888888888889 0.11111111111111 0.74999833410884 195.084 > 73 85 Pt 0.22222222222222 0.44444444444444 0.74999833410884 195.084 > 73 86 Pt 0.55555555555556 0.44444444444444 0.74999833410884 195.084 > 73 87 Pt 0.88888888888889 0.44444444444444 0.74999833410884 195.084 > 73 88 Pt 0.22222222222222 0.77777777777778 0.74999833410884 195.084 > 73 89 Pt 0.55555555555556 0.77777777777778 0.74999833410884 195.084 > 73 90 Pt 0.88888888888889 0.77777777777778 0.74999833410884 195.084 > 73 91 Pt 0.11111111111111 0.22222222222222 0.49999833410884 195.084 > 91 92 Pt 0.44444444444444 0.22222222222222 0.49999833410884 195.084 > 91 93 Pt 0.77777777777778 0.22222222222222 0.49999833410884 195.084 > 91 94 Pt 0.11111111111111 0.55555555555556 0.49999833410884 195.084 > 91 95 Pt 0.44444444444444 0.55555555555556 0.49999833410884 195.084 > 91 96 Pt 0.77777777777778 0.55555555555556 0.49999833410884 195.084 > 91 97 Pt 0.11111111111111 0.88888888888889 0.49999833410884 195.084 > 91 98 Pt 0.44444444444444 0.88888888888889 0.49999833410884 195.084 > 91 99 Pt 0.77777777777778 0.88888888888889 0.49999833410884 195.084 > 91 100 Pt 0.11111111111111 0.22222222222222 0.99999833410884 195.084 > 91 101 Pt 0.44444444444444 0.22222222222222 0.99999833410884 195.084 > 91 102 Pt 0.77777777777778 0.22222222222222 0.99999833410884 195.084 > 91 103 Pt 0.11111111111111 0.55555555555556 0.99999833410884 195.084 > 91 104 Pt 0.44444444444444 0.55555555555556 0.99999833410884 195.084 > 91 105 Pt 0.77777777777778 0.55555555555556 0.99999833410884 195.084 > 91 106 Pt 0.11111111111111 0.88888888888889 0.99999833410884 195.084 > 91 107 Pt 0.44444444444444 0.88888888888889 0.99999833410884 195.084 > 91 108 Pt 0.77777777777778 0.88888888888889 0.99999833410884 195.084 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.8429421 -0.0000000 0.0000000 0.0000000 9.8429421 0.0000000 0.0000000 0.0000000 3.2167506 -------------------------- Born effective charges -------------------------- 1 O -2.0565375 -0.0000000 0.0000000 0.0000000 -2.0565375 0.0000000 0.0000000 0.0000000 -0.3593510 2 O -2.0565375 -0.0000000 0.0000000 0.0000000 -2.0565375 0.0000000 0.0000000 0.0000000 -0.3593510 3 O -2.0193189 0.0000000 0.0000000 -0.0000000 -2.0193189 0.0000000 0.0000000 0.0000000 -0.3611251 4 O -2.0193189 0.0000000 0.0000000 -0.0000000 -2.0193189 0.0000000 0.0000000 0.0000000 -0.3611251 5 Pt 4.0758564 -0.0000000 0.0000000 0.0000000 4.0758564 0.0000000 0.0000000 0.0000000 0.7204761 6 Pt 4.0758564 -0.0000000 0.0000000 0.0000000 4.0758564 0.0000000 0.0000000 0.0000000 0.7204761 ---------------------------------------------------------------------------- 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 22:35:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:35:14]------------------------- 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 3.123040440828730 0.000000000000000 0.000000000000000 b -1.561520220414365 2.704632358803832 0.000000000000000 c 0.000000000000000 0.000000000000000 8.878718510000001 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.10493288180658 15.999 2 O 0.00000000000000 0.00000000000000 0.60493288180658 15.999 3 O 0.33333333333333 0.66666666666667 0.39507044997574 15.999 4 O 0.66666666666667 0.33333333333333 0.89507044997575 15.999 5 Pt 0.66666666666667 0.33333333333333 0.49999666821768 195.084 6 Pt 0.33333333333333 0.66666666666667 0.99999666821768 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.369121322486190 0.000000000000000 0.000000000000000 b -4.684560661243095 8.113897076411497 0.000000000000000 c 0.000000000000000 0.000000000000000 17.757437020000001 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.05246644090329 15.999 > 1 2 O 0.33333333333333 0.00000000000000 0.05246644090329 15.999 > 1 3 O 0.66666666666667 0.00000000000000 0.05246644090329 15.999 > 1 4 O 0.00000000000000 0.33333333333333 0.05246644090329 15.999 > 1 5 O 0.33333333333333 0.33333333333333 0.05246644090329 15.999 > 1 6 O 0.66666666666667 0.33333333333333 0.05246644090329 15.999 > 1 7 O 0.00000000000000 0.66666666666667 0.05246644090329 15.999 > 1 8 O 0.33333333333333 0.66666666666667 0.05246644090329 15.999 > 1 9 O 0.66666666666667 0.66666666666667 0.05246644090329 15.999 > 1 10 O 0.00000000000000 0.00000000000000 0.55246644090329 15.999 > 1 11 O 0.33333333333333 0.00000000000000 0.55246644090329 15.999 > 1 12 O 0.66666666666667 0.00000000000000 0.55246644090329 15.999 > 1 13 O 0.00000000000000 0.33333333333333 0.55246644090329 15.999 > 1 14 O 0.33333333333333 0.33333333333333 0.55246644090329 15.999 > 1 15 O 0.66666666666667 0.33333333333333 0.55246644090329 15.999 > 1 16 O 0.00000000000000 0.66666666666667 0.55246644090329 15.999 > 1 17 O 0.33333333333333 0.66666666666667 0.55246644090329 15.999 > 1 18 O 0.66666666666667 0.66666666666667 0.55246644090329 15.999 > 1 19 O 0.00000000000000 0.00000000000000 0.30246644090329 15.999 > 19 20 O 0.33333333333333 0.00000000000000 0.30246644090329 15.999 > 19 21 O 0.66666666666667 0.00000000000000 0.30246644090329 15.999 > 19 22 O 0.00000000000000 0.33333333333333 0.30246644090329 15.999 > 19 23 O 0.33333333333333 0.33333333333333 0.30246644090329 15.999 > 19 24 O 0.66666666666667 0.33333333333333 0.30246644090329 15.999 > 19 25 O 0.00000000000000 0.66666666666667 0.30246644090329 15.999 > 19 26 O 0.33333333333333 0.66666666666667 0.30246644090329 15.999 > 19 27 O 0.66666666666667 0.66666666666667 0.30246644090329 15.999 > 19 28 O 0.00000000000000 0.00000000000000 0.80246644090329 15.999 > 19 29 O 0.33333333333333 0.00000000000000 0.80246644090329 15.999 > 19 30 O 0.66666666666667 0.00000000000000 0.80246644090329 15.999 > 19 31 O 0.00000000000000 0.33333333333333 0.80246644090329 15.999 > 19 32 O 0.33333333333333 0.33333333333333 0.80246644090329 15.999 > 19 33 O 0.66666666666667 0.33333333333333 0.80246644090329 15.999 > 19 34 O 0.00000000000000 0.66666666666667 0.80246644090329 15.999 > 19 35 O 0.33333333333333 0.66666666666667 0.80246644090329 15.999 > 19 36 O 0.66666666666667 0.66666666666667 0.80246644090329 15.999 > 19 37 O 0.11111111111111 0.22222222222222 0.19753522498787 15.999 > 37 38 O 0.44444444444444 0.22222222222222 0.19753522498787 15.999 > 37 39 O 0.77777777777778 0.22222222222222 0.19753522498787 15.999 > 37 40 O 0.11111111111111 0.55555555555556 0.19753522498787 15.999 > 37 41 O 0.44444444444444 0.55555555555556 0.19753522498787 15.999 > 37 42 O 0.77777777777778 0.55555555555556 0.19753522498787 15.999 > 37 43 O 0.11111111111111 0.88888888888889 0.19753522498787 15.999 > 37 44 O 0.44444444444444 0.88888888888889 0.19753522498787 15.999 > 37 45 O 0.77777777777778 0.88888888888889 0.19753522498787 15.999 > 37 46 O 0.11111111111111 0.22222222222222 0.69753522498787 15.999 > 37 47 O 0.44444444444444 0.22222222222222 0.69753522498787 15.999 > 37 48 O 0.77777777777778 0.22222222222222 0.69753522498787 15.999 > 37 49 O 0.11111111111111 0.55555555555556 0.69753522498787 15.999 > 37 50 O 0.44444444444444 0.55555555555556 0.69753522498787 15.999 > 37 51 O 0.77777777777778 0.55555555555556 0.69753522498787 15.999 > 37 52 O 0.11111111111111 0.88888888888889 0.69753522498787 15.999 > 37 53 O 0.44444444444444 0.88888888888889 0.69753522498787 15.999 > 37 54 O 0.77777777777778 0.88888888888889 0.69753522498787 15.999 > 37 55 O 0.22222222222222 0.11111111111111 0.44753522498787 15.999 > 55 56 O 0.55555555555556 0.11111111111111 0.44753522498787 15.999 > 55 57 O 0.88888888888889 0.11111111111111 0.44753522498787 15.999 > 55 58 O 0.22222222222222 0.44444444444444 0.44753522498787 15.999 > 55 59 O 0.55555555555556 0.44444444444444 0.44753522498787 15.999 > 55 60 O 0.88888888888889 0.44444444444444 0.44753522498787 15.999 > 55 61 O 0.22222222222222 0.77777777777778 0.44753522498787 15.999 > 55 62 O 0.55555555555556 0.77777777777778 0.44753522498787 15.999 > 55 63 O 0.88888888888889 0.77777777777778 0.44753522498787 15.999 > 55 64 O 0.22222222222222 0.11111111111111 0.94753522498787 15.999 > 55 65 O 0.55555555555556 0.11111111111111 0.94753522498787 15.999 > 55 66 O 0.88888888888889 0.11111111111111 0.94753522498787 15.999 > 55 67 O 0.22222222222222 0.44444444444444 0.94753522498787 15.999 > 55 68 O 0.55555555555556 0.44444444444444 0.94753522498787 15.999 > 55 69 O 0.88888888888889 0.44444444444444 0.94753522498787 15.999 > 55 70 O 0.22222222222222 0.77777777777778 0.94753522498787 15.999 > 55 71 O 0.55555555555556 0.77777777777778 0.94753522498787 15.999 > 55 72 O 0.88888888888889 0.77777777777778 0.94753522498787 15.999 > 55 73 Pt 0.22222222222222 0.11111111111111 0.24999833410884 195.084 > 73 74 Pt 0.55555555555556 0.11111111111111 0.24999833410884 195.084 > 73 75 Pt 0.88888888888889 0.11111111111111 0.24999833410884 195.084 > 73 76 Pt 0.22222222222222 0.44444444444444 0.24999833410884 195.084 > 73 77 Pt 0.55555555555556 0.44444444444444 0.24999833410884 195.084 > 73 78 Pt 0.88888888888889 0.44444444444444 0.24999833410884 195.084 > 73 79 Pt 0.22222222222222 0.77777777777778 0.24999833410884 195.084 > 73 80 Pt 0.55555555555556 0.77777777777778 0.24999833410884 195.084 > 73 81 Pt 0.88888888888889 0.77777777777778 0.24999833410884 195.084 > 73 82 Pt 0.22222222222222 0.11111111111111 0.74999833410884 195.084 > 73 83 Pt 0.55555555555556 0.11111111111111 0.74999833410884 195.084 > 73 84 Pt 0.88888888888889 0.11111111111111 0.74999833410884 195.084 > 73 85 Pt 0.22222222222222 0.44444444444444 0.74999833410884 195.084 > 73 86 Pt 0.55555555555556 0.44444444444444 0.74999833410884 195.084 > 73 87 Pt 0.88888888888889 0.44444444444444 0.74999833410884 195.084 > 73 88 Pt 0.22222222222222 0.77777777777778 0.74999833410884 195.084 > 73 89 Pt 0.55555555555556 0.77777777777778 0.74999833410884 195.084 > 73 90 Pt 0.88888888888889 0.77777777777778 0.74999833410884 195.084 > 73 91 Pt 0.11111111111111 0.22222222222222 0.49999833410884 195.084 > 91 92 Pt 0.44444444444444 0.22222222222222 0.49999833410884 195.084 > 91 93 Pt 0.77777777777778 0.22222222222222 0.49999833410884 195.084 > 91 94 Pt 0.11111111111111 0.55555555555556 0.49999833410884 195.084 > 91 95 Pt 0.44444444444444 0.55555555555556 0.49999833410884 195.084 > 91 96 Pt 0.77777777777778 0.55555555555556 0.49999833410884 195.084 > 91 97 Pt 0.11111111111111 0.88888888888889 0.49999833410884 195.084 > 91 98 Pt 0.44444444444444 0.88888888888889 0.49999833410884 195.084 > 91 99 Pt 0.77777777777778 0.88888888888889 0.49999833410884 195.084 > 91 100 Pt 0.11111111111111 0.22222222222222 0.99999833410884 195.084 > 91 101 Pt 0.44444444444444 0.22222222222222 0.99999833410884 195.084 > 91 102 Pt 0.77777777777778 0.22222222222222 0.99999833410884 195.084 > 91 103 Pt 0.11111111111111 0.55555555555556 0.99999833410884 195.084 > 91 104 Pt 0.44444444444444 0.55555555555556 0.99999833410884 195.084 > 91 105 Pt 0.77777777777778 0.55555555555556 0.99999833410884 195.084 > 91 106 Pt 0.11111111111111 0.88888888888889 0.99999833410884 195.084 > 91 107 Pt 0.44444444444444 0.88888888888889 0.99999833410884 195.084 > 91 108 Pt 0.77777777777778 0.88888888888889 0.99999833410884 195.084 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.8429421 -0.0000000 0.0000000 0.0000000 9.8429421 0.0000000 0.0000000 0.0000000 3.2167506 -------------------------- Born effective charges -------------------------- 1 O -2.0565375 -0.0000000 0.0000000 0.0000000 -2.0565375 0.0000000 0.0000000 0.0000000 -0.3593510 2 O -2.0565375 -0.0000000 0.0000000 0.0000000 -2.0565375 0.0000000 0.0000000 0.0000000 -0.3593510 3 O -2.0193189 0.0000000 0.0000000 -0.0000000 -2.0193189 0.0000000 0.0000000 0.0000000 -0.3611251 4 O -2.0193189 0.0000000 0.0000000 -0.0000000 -2.0193189 0.0000000 0.0000000 0.0000000 -0.3611251 5 Pt 4.0758564 -0.0000000 0.0000000 0.0000000 4.0758564 0.0000000 0.0000000 0.0000000 0.7204761 6 Pt 4.0758564 -0.0000000 0.0000000 0.0000000 4.0758564 0.0000000 0.0000000 0.0000000 0.7204761 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 18 18 6 ] 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: 0.98, Number of G-points: 299, Lambda: 0.28 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/148) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 148 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 0.594 ( 0.000 0.000 -0.000) 0.000 0.594 ( 0.000 -0.000 -0.000) 0.000 0.868 ( -0.000 0.000 0.000) 0.000 14.865 ( 0.000 0.000 -0.000) 0.000 14.978 ( 0.000 0.000 -0.000) 0.000 15.993 ( 0.000 0.000 0.000) 0.000 15.993 ( 0.000 0.000 -0.000) 0.000 16.045 ( 0.000 -0.000 0.000) 0.000 16.045 ( -0.000 0.000 0.000) 0.000 16.876 ( 0.000 0.000 -0.000) 0.000 16.876 ( 0.000 -0.000 0.000) 0.000 16.981 ( 0.000 -0.000 0.000) 0.000 16.981 ( 0.000 0.000 0.000) 0.000 17.117 ( 0.000 0.000 0.000) 0.000 17.483 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/148) ======================= q-point: ( 0.06 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.360 ( 15.860 9.157 0.000) 18.314 0.707 ( 30.384 17.542 0.000) 35.084 0.902 ( 3.460 1.997 0.000) 3.995 0.919 ( 23.019 13.290 0.000) 26.580 1.269 ( 53.320 30.784 0.000) 61.569 1.389 ( 47.707 27.544 0.000) 55.088 14.919 ( 4.853 2.802 0.000) 5.604 15.060 ( 6.798 3.925 0.000) 7.850 16.011 ( 1.521 0.878 0.000) 1.757 16.028 ( 1.585 0.915 0.000) 1.830 16.059 ( 1.771 1.023 0.000) 2.045 16.070 ( 2.022 1.167 0.000) 2.335 16.843 ( -2.735 -1.579 0.000) 3.158 16.948 ( -2.771 -1.600 0.000) 3.200 17.041 ( -6.286 -3.629 0.000) 7.259 17.225 ( 17.783 10.267 0.000) 20.534 17.409 ( -6.057 -3.497 0.000) 6.994 18.875 ( -2.031 -1.173 0.000) 2.345 ======================= Grid point 2 (3/148) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( 18.438 10.645 0.000) 21.291 1.048 ( 9.309 5.375 0.000) 10.749 1.451 ( 32.448 18.734 0.000) 37.468 1.559 ( 29.981 17.310 0.000) 34.619 2.533 ( 53.040 30.622 0.000) 61.245 2.571 ( 50.785 29.321 0.000) 58.642 15.099 ( 9.938 5.738 0.000) 11.475 15.285 ( 11.655 6.729 0.000) 13.458 16.037 ( -0.939 -0.542 0.000) 1.085 16.062 ( 2.691 1.554 0.000) 3.108 16.097 ( -0.102 -0.059 0.000) 0.117 16.137 ( 3.506 2.024 0.000) 4.048 16.753 ( -4.560 -2.633 0.000) 5.266 16.839 ( -9.869 -5.698 0.000) 11.395 16.855 ( -4.786 -2.763 0.000) 5.526 17.212 ( -9.955 -5.748 0.000) 11.495 17.672 ( 17.497 10.102 0.000) 20.204 18.801 ( -4.303 -2.484 0.000) 4.968 ======================= Grid point 3 (4/148) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.233 ( 20.712 11.958 0.000) 23.916 1.355 ( 16.776 9.686 0.000) 19.372 2.248 ( 34.642 20.000 0.000) 40.001 2.318 ( 33.727 19.472 0.000) 38.945 3.776 ( 50.590 29.208 0.000) 58.416 3.778 ( 51.772 29.891 0.000) 59.781 15.327 ( 6.076 3.508 0.000) 7.016 15.546 ( 6.622 3.823 0.000) 7.647 15.975 ( -2.610 -1.507 0.000) 3.014 16.040 ( -2.770 -1.599 0.000) 3.198 16.125 ( 2.027 1.171 0.000) 2.341 16.222 ( 3.108 1.794 0.000) 3.589 16.638 ( -5.609 -3.238 0.000) 6.477 16.646 ( -3.854 -2.225 0.000) 4.450 16.738 ( -4.501 -2.598 0.000) 5.197 16.980 ( -8.481 -4.896 0.000) 9.793 17.992 ( 9.074 5.239 0.000) 10.478 18.670 ( -6.742 -3.892 0.000) 7.785 ======================= Grid point 4 (5/148) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.736 ( 22.079 12.747 0.000) 25.494 1.845 ( 23.745 13.709 0.000) 27.419 3.086 ( 35.799 20.669 0.000) 41.337 3.143 ( 35.386 20.430 0.000) 40.860 4.956 ( 48.549 28.030 0.000) 56.060 4.978 ( 49.086 28.340 0.000) 56.679 15.170 ( -19.371 -11.184 0.000) 22.368 15.357 ( -20.557 -11.869 0.000) 23.737 16.088 ( 11.591 6.692 0.000) 13.384 16.123 ( -2.774 -1.601 0.000) 3.203 16.170 ( 12.048 6.956 0.000) 13.912 16.241 ( -2.317 -1.338 0.000) 2.676 16.594 ( 1.491 0.861 0.000) 1.722 16.610 ( 1.369 0.791 0.000) 1.581 16.689 ( 1.295 0.747 0.000) 1.495 16.852 ( -1.757 -1.015 0.000) 2.029 18.107 ( 1.011 0.584 0.000) 1.168 18.484 ( -8.798 -5.079 0.000) 10.159 ======================= Grid point 5 (6/148) ======================= q-point: ( 0.28 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.296 ( 25.022 14.446 0.000) 28.892 2.444 ( 26.239 15.149 0.000) 30.298 3.928 ( 34.749 20.062 0.000) 40.125 3.975 ( 34.302 19.805 0.000) 39.609 6.061 ( 44.209 25.524 0.000) 51.049 6.091 ( 44.383 25.624 0.000) 51.249 14.559 ( -29.961 -17.298 0.000) 34.596 14.732 ( -30.450 -17.581 0.000) 35.161 16.005 ( -6.421 -3.707 0.000) 7.415 16.123 ( -6.777 -3.912 0.000) 7.825 16.362 ( 8.378 4.837 0.000) 9.674 16.435 ( 8.745 5.049 0.000) 10.098 16.700 ( 5.573 3.217 0.000) 6.435 16.710 ( 9.027 5.212 0.000) 10.424 16.789 ( 6.232 3.598 0.000) 7.197 16.927 ( 8.313 4.799 0.000) 9.599 18.062 ( -4.358 -2.516 0.000) 5.033 18.261 ( -9.821 -5.670 0.000) 11.340 ======================= Grid point 6 (7/148) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.907 ( 25.985 15.002 0.000) 30.005 3.067 ( 25.843 14.921 0.000) 29.841 4.710 ( 30.581 17.656 0.000) 35.312 4.744 ( 30.009 17.326 0.000) 34.652 7.032 ( 37.223 21.491 0.000) 42.981 7.064 ( 37.244 21.503 0.000) 43.006 13.812 ( -32.036 -18.496 0.000) 36.991 13.969 ( -32.918 -19.005 0.000) 38.010 15.845 ( -6.729 -3.885 0.000) 7.770 15.953 ( -7.152 -4.129 0.000) 8.258 16.480 ( 3.071 1.773 0.000) 3.546 16.568 ( 3.431 1.981 0.000) 3.962 16.846 ( 6.308 3.642 0.000) 7.284 16.951 ( 6.917 3.994 0.000) 7.987 17.005 ( 13.967 8.064 0.000) 16.128 17.190 ( 12.097 6.984 0.000) 13.969 17.924 ( -6.805 -3.929 0.000) 7.858 18.030 ( -9.358 -5.403 0.000) 10.805 ======================= Grid point 7 (8/148) ======================= q-point: ( 0.39 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.496 ( 22.906 13.225 0.000) 26.449 3.640 ( 21.681 12.517 0.000) 25.035 5.352 ( 22.987 13.271 0.000) 26.543 5.373 ( 22.428 12.949 0.000) 25.898 7.805 ( 27.490 15.871 0.000) 31.742 7.837 ( 27.493 15.873 0.000) 31.746 13.088 ( -27.965 -16.146 0.000) 32.292 13.219 ( -29.187 -16.851 0.000) 33.703 15.699 ( -5.370 -3.100 0.000) 6.201 15.798 ( -5.696 -3.288 0.000) 6.577 16.544 ( 2.590 1.495 0.000) 2.990 16.629 ( 1.883 1.087 0.000) 2.174 16.985 ( 5.141 2.968 0.000) 5.937 17.102 ( 5.586 3.225 0.000) 6.450 17.310 ( 10.947 6.320 0.000) 12.641 17.444 ( 8.542 4.932 0.000) 9.863 17.762 ( -6.279 -3.625 0.000) 7.250 17.833 ( -6.706 -3.872 0.000) 7.743 ======================= Grid point 8 (9/148) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.948 ( 14.161 8.176 0.000) 16.351 4.056 ( 12.614 7.283 0.000) 14.566 5.776 ( 12.390 7.153 0.000) 14.307 5.786 ( 12.040 6.951 0.000) 13.903 8.314 ( 14.962 8.638 0.000) 17.276 8.346 ( 14.990 8.655 0.000) 17.309 12.542 ( -16.875 -9.743 0.000) 19.486 12.643 ( -18.067 -10.431 0.000) 20.862 15.598 ( -2.978 -1.719 0.000) 3.439 15.691 ( -3.154 -1.821 0.000) 3.642 16.604 ( 2.357 1.361 0.000) 2.721 16.658 ( 0.508 0.293 0.000) 0.586 17.081 ( 2.853 1.647 0.000) 3.294 17.206 ( 3.087 1.782 0.000) 3.565 17.488 ( 3.334 1.925 0.000) 3.849 17.553 ( 0.127 0.074 0.000) 0.147 17.666 ( -0.664 -0.384 0.000) 0.767 17.747 ( -0.251 -0.145 0.000) 0.290 ======================= Grid point 9 (10/148) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.124 ( -0.000 -0.000 0.000) 0.000 4.209 ( 0.000 0.000 0.000) 0.000 5.925 ( 0.000 0.000 0.000) 0.000 5.931 ( 0.000 0.000 0.000) 0.000 8.495 ( 0.000 0.000 0.000) 0.000 8.527 ( 0.000 0.000 0.000) 0.000 12.334 ( 0.000 0.000 0.000) 0.000 12.419 ( 0.000 0.000 0.000) 0.000 15.562 ( 0.000 0.000 0.000) 0.000 15.653 ( 0.000 0.000 0.000) 0.000 16.645 ( -0.000 -0.000 0.000) 0.000 16.654 ( 0.000 0.000 0.000) 0.000 17.116 ( 0.000 0.000 0.000) 0.000 17.244 ( 0.000 0.000 0.000) 0.000 17.507 ( 0.000 0.000 0.000) 0.000 17.534 ( 0.000 0.000 0.000) 0.000 17.682 ( 0.000 0.000 0.000) 0.000 17.758 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 20 (11/148) ======================= q-point: ( 0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( 9.818 17.005 0.000) 19.636 0.961 ( 4.485 7.769 0.000) 8.971 1.275 ( 17.901 31.005 0.000) 35.802 1.377 ( 16.536 28.641 0.000) 33.072 2.194 ( 30.779 53.310 0.000) 61.557 2.251 ( 29.274 50.704 0.000) 58.548 15.041 ( 5.277 9.140 0.000) 10.554 15.215 ( 6.290 10.895 0.000) 12.580 16.013 ( -1.148 -1.989 0.000) 2.297 16.027 ( -0.817 -1.415 0.000) 1.634 16.110 ( 2.921 5.059 0.000) 5.842 16.145 ( 3.113 5.392 0.000) 6.226 16.784 ( -2.456 -4.253 0.000) 4.911 16.878 ( -2.853 -4.942 0.000) 5.707 16.901 ( -5.523 -9.565 0.000) 11.045 17.272 ( -5.463 -9.463 0.000) 10.927 17.558 ( 10.990 19.034 0.000) 21.979 18.826 ( -2.090 -3.620 0.000) 4.180 ======================= Grid point 21 (12/148) ======================= q-point: ( 0.11 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( 16.116 16.403 0.000) 22.995 1.192 ( 11.724 9.827 0.000) 15.297 1.976 ( 24.766 30.303 0.000) 39.136 2.041 ( 24.465 28.374 0.000) 37.465 3.343 ( 39.598 46.002 0.000) 60.698 3.356 ( 38.324 44.900 0.000) 59.032 15.278 ( 7.985 11.465 0.000) 13.972 15.483 ( 9.049 12.256 0.000) 15.234 15.937 ( -2.067 -8.236 0.000) 8.491 15.954 ( -1.263 -8.874 0.000) 8.963 16.225 ( 0.848 9.008 0.000) 9.048 16.271 ( 1.800 9.379 0.000) 9.551 16.670 ( -4.026 -6.036 0.000) 7.255 16.685 ( -6.273 -8.635 0.000) 10.673 16.756 ( -3.696 -6.861 0.000) 7.793 17.048 ( -7.540 -9.805 0.000) 12.369 17.907 ( 9.236 11.167 0.000) 14.492 18.725 ( -4.448 -4.919 0.000) 6.631 ======================= Grid point 22 (13/148) ======================= q-point: ( 0.17 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.520 ( 18.282 16.097 0.000) 24.358 1.593 ( 19.926 14.070 0.000) 24.392 2.763 ( 28.987 29.210 0.000) 41.152 2.812 ( 29.220 27.997 0.000) 40.467 4.504 ( 40.894 40.256 0.000) 57.383 4.517 ( 41.686 40.695 0.000) 58.257 15.389 ( -11.468 0.580 0.000) 11.483 15.564 ( -12.875 -5.072 0.000) 13.838 15.878 ( 10.335 -5.016 0.000) 11.488 15.947 ( 12.229 0.715 0.000) 12.250 16.276 ( -5.918 7.319 0.000) 9.412 16.347 ( -4.642 6.539 0.000) 8.019 16.565 ( -0.604 -3.841 0.000) 3.888 16.580 ( 1.627 -2.685 0.000) 3.139 16.657 ( 1.939 -3.464 0.000) 3.969 16.852 ( -3.188 -7.254 0.000) 7.923 18.094 ( 3.020 4.065 0.000) 5.064 18.568 ( -6.838 -5.984 0.000) 9.086 ======================= Grid point 23 (14/148) ======================= q-point: ( 0.22 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.038 ( 21.517 16.659 0.000) 27.213 2.153 ( 24.208 16.526 0.000) 29.311 3.591 ( 30.610 28.011 0.000) 41.492 3.635 ( 30.781 27.145 0.000) 41.041 5.616 ( 40.023 35.117 0.000) 53.245 5.642 ( 40.392 35.260 0.000) 53.617 14.928 ( -27.914 -12.289 0.000) 30.500 15.084 ( -26.481 -14.281 0.000) 30.087 16.069 ( -2.954 -2.421 0.000) 3.819 16.115 ( 6.678 -1.840 0.000) 6.927 16.274 ( -0.456 -0.106 0.000) 0.468 16.302 ( 8.230 2.624 0.000) 8.638 16.573 ( 6.380 -1.554 0.000) 6.566 16.663 ( 5.225 5.193 0.000) 7.367 16.771 ( 5.054 8.204 0.000) 9.636 16.828 ( 5.323 -0.379 0.000) 5.337 18.112 ( -2.673 -0.290 0.000) 2.688 18.364 ( -8.619 -6.415 0.000) 10.744 ======================= Grid point 24 (15/148) ======================= q-point: ( 0.28 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.622 ( 24.145 17.204 0.000) 29.647 2.769 ( 25.370 16.513 0.000) 30.271 4.404 ( 28.864 25.952 0.000) 38.816 4.440 ( 28.731 25.242 0.000) 38.244 6.628 ( 36.306 28.634 0.000) 46.238 6.658 ( 36.412 28.664 0.000) 46.340 14.238 ( -33.366 -13.613 0.000) 36.036 14.392 ( -33.126 -14.904 0.000) 36.325 15.898 ( -6.736 -7.624 0.000) 10.174 15.994 ( -6.110 -9.083 0.000) 10.947 16.403 ( 6.725 0.489 0.000) 6.743 16.455 ( 7.572 -1.291 0.000) 7.681 16.782 ( 15.244 2.564 0.000) 15.458 16.851 ( 5.089 9.929 0.000) 11.157 16.952 ( 3.659 11.121 0.000) 11.708 17.008 ( 12.474 2.827 0.000) 12.790 18.014 ( -6.336 -1.897 0.000) 6.614 18.140 ( -9.231 -5.784 0.000) 10.893 ======================= Grid point 25 (16/148) ======================= q-point: ( 0.33 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.225 ( 23.757 15.754 0.000) 28.506 3.371 ( 23.612 14.498 0.000) 27.708 5.124 ( 23.287 22.407 0.000) 32.317 5.148 ( 22.937 21.828 0.000) 31.663 7.475 ( 29.874 20.708 0.000) 36.349 7.506 ( 29.874 20.686 0.000) 36.337 13.506 ( -33.558 -10.727 0.000) 35.230 13.644 ( -34.139 -11.908 0.000) 36.156 15.706 ( -4.193 -10.138 0.000) 10.971 15.795 ( -3.929 -11.332 0.000) 11.994 16.511 ( 4.474 2.383 0.000) 5.069 16.566 ( 5.822 0.153 0.000) 5.824 17.005 ( 1.176 9.852 0.000) 9.922 17.081 ( 10.435 3.240 0.000) 10.926 17.124 ( 7.173 7.306 0.000) 10.238 17.274 ( 13.741 0.943 0.000) 13.773 17.871 ( -7.588 -0.621 0.000) 7.614 17.931 ( -8.383 -3.577 0.000) 9.115 ======================= Grid point 26 (17/148) ======================= q-point: ( 0.39 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.753 ( 18.602 11.446 0.000) 21.841 3.872 ( 17.548 9.896 0.000) 20.146 5.665 ( 14.127 17.094 0.000) 22.176 5.678 ( 13.784 16.688 0.000) 21.645 8.096 ( 20.644 11.758 0.000) 23.757 8.127 ( 20.669 11.681 0.000) 23.741 12.873 ( -27.495 -4.197 0.000) 27.814 12.985 ( -28.480 -5.361 0.000) 28.980 15.553 ( -0.571 -10.966 0.000) 10.981 15.635 ( -0.271 -12.024 0.000) 12.027 16.618 ( 2.662 5.799 0.000) 6.381 16.665 ( 2.934 3.504 0.000) 4.570 17.086 ( -0.721 5.032 0.000) 5.083 17.182 ( 0.543 2.582 0.000) 2.639 17.355 ( 11.611 -1.180 0.000) 11.671 17.484 ( 9.559 -1.387 0.000) 9.659 17.757 ( -6.547 3.707 0.000) 7.523 17.785 ( -5.710 0.285 0.000) 5.717 ======================= Grid point 27 (18/148) ======================= q-point: ( 0.44 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.076 ( 7.500 4.112 0.000) 8.553 4.162 ( 6.818 2.920 0.000) 7.417 5.957 ( 2.439 10.334 0.000) 10.618 5.963 ( 2.320 10.136 0.000) 10.398 8.431 ( 8.323 2.438 0.000) 8.673 8.462 ( 8.405 2.306 0.000) 8.716 12.495 ( -14.447 5.413 0.000) 15.428 12.580 ( -14.983 4.602 0.000) 15.674 15.468 ( 3.425 -10.195 0.000) 10.755 15.547 ( 3.883 -11.183 0.000) 11.838 16.710 ( -0.919 7.940 0.000) 7.993 16.729 ( -1.983 6.298 0.000) 6.603 17.095 ( 0.038 -0.833 0.000) 0.833 17.185 ( 1.365 -3.578 0.000) 3.830 17.483 ( 5.115 -3.036 0.000) 5.948 17.581 ( 3.134 -1.221 0.000) 3.364 17.713 ( -3.971 5.385 0.000) 6.691 17.738 ( -2.199 2.985 0.000) 3.707 ======================= Grid point 39 (19/148) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( 12.832 22.225 0.000) 25.663 1.472 ( 10.108 17.507 0.000) 20.215 2.656 ( 20.515 35.534 0.000) 41.031 2.694 ( 20.044 34.718 0.000) 40.088 4.345 ( 28.964 50.167 0.000) 57.928 4.352 ( 29.448 51.005 0.000) 58.896 15.555 ( 8.150 14.116 0.000) 16.300 15.695 ( -8.714 -15.093 0.000) 17.428 15.714 ( -7.960 -13.787 0.000) 15.920 15.774 ( 8.518 14.753 0.000) 17.036 16.428 ( 5.106 8.845 0.000) 10.213 16.468 ( 0.448 0.776 0.000) 0.896 16.521 ( -3.086 -5.345 0.000) 6.172 16.521 ( 0.194 0.336 0.000) 0.388 16.586 ( -5.023 -8.701 0.000) 10.047 16.838 ( -5.568 -9.644 0.000) 11.136 18.088 ( 3.395 5.881 0.000) 6.791 18.599 ( -4.232 -7.329 0.000) 8.463 ======================= Grid point 40 (20/148) ======================= q-point: ( 0.17 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.892 ( 15.565 20.066 0.000) 25.395 1.951 ( 18.902 20.751 0.000) 28.069 3.421 ( 24.591 34.378 0.000) 42.267 3.449 ( 24.866 33.604 0.000) 41.804 5.377 ( 32.018 43.671 0.000) 54.151 5.398 ( 32.408 44.020 0.000) 54.664 15.256 ( -21.327 -13.560 0.000) 25.273 15.335 ( -17.287 -15.448 0.000) 23.183 15.893 ( 14.344 6.485 0.000) 15.742 16.077 ( 7.695 9.206 0.000) 11.998 16.255 ( -6.174 -8.987 0.000) 10.903 16.318 ( -7.598 -9.425 0.000) 12.106 16.478 ( 1.240 -2.848 0.000) 3.107 16.646 ( 1.089 4.105 0.000) 4.247 16.719 ( 6.775 1.695 0.000) 6.984 16.759 ( 6.902 10.087 0.000) 12.222 18.145 ( -0.596 0.768 0.000) 0.972 18.427 ( -6.277 -7.573 0.000) 9.837 ======================= Grid point 41 (21/148) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 656 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.419 ( 19.862 20.284 0.000) 28.389 2.527 ( 21.960 19.798 0.000) 29.567 4.218 ( 25.779 32.614 0.000) 41.573 4.245 ( 26.039 31.891 0.000) 41.172 6.353 ( 31.199 35.623 0.000) 47.354 6.382 ( 31.397 35.743 0.000) 47.574 14.671 ( -28.535 -12.572 0.000) 31.182 14.788 ( -26.339 -14.193 0.000) 29.920 15.944 ( -9.169 -10.875 0.000) 14.225 16.007 ( -6.823 -9.976 0.000) 12.086 16.241 ( 11.321 -0.149 0.000) 11.322 16.339 ( 6.249 3.145 0.000) 6.996 16.554 ( 9.395 -0.501 0.000) 9.408 16.726 ( 11.082 -1.157 0.000) 11.142 16.935 ( 5.934 11.350 0.000) 12.808 17.004 ( 5.495 13.410 0.000) 14.493 18.096 ( -4.164 -1.066 0.000) 4.298 18.229 ( -7.531 -6.439 0.000) 9.909 ======================= Grid point 42 (22/148) ======================= q-point: ( 0.28 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.994 ( 21.596 18.747 0.000) 28.598 3.119 ( 22.450 17.412 0.000) 28.411 4.981 ( 23.032 29.805 0.000) 37.667 5.002 ( 23.005 29.178 0.000) 37.156 7.197 ( 27.591 25.872 0.000) 37.824 7.228 ( 27.622 25.872 0.000) 37.846 14.014 ( -32.582 -7.850 0.000) 33.515 14.139 ( -31.980 -9.378 0.000) 33.327 15.672 ( -6.519 -14.073 0.000) 15.510 15.746 ( -6.282 -14.556 0.000) 15.854 16.427 ( 8.137 1.502 0.000) 8.274 16.463 ( 5.711 2.558 0.000) 6.257 16.780 ( 15.929 -2.545 0.000) 16.131 16.963 ( 15.268 -2.314 0.000) 15.443 17.129 ( 2.510 11.091 0.000) 11.371 17.209 ( 1.834 12.785 0.000) 12.916 17.997 ( -6.001 0.550 0.000) 6.026 18.043 ( -7.429 -3.001 0.000) 8.012 ======================= Grid point 43 (23/148) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 656 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.542 ( 19.633 14.751 0.000) 24.557 3.655 ( 19.380 12.945 0.000) 23.306 5.619 ( 15.946 25.527 0.000) 30.098 5.632 ( 15.732 25.044 0.000) 29.576 7.849 ( 21.737 15.084 0.000) 26.458 7.880 ( 21.690 14.965 0.000) 26.352 13.390 ( -31.688 -0.228 0.000) 31.689 13.501 ( -32.060 -1.710 0.000) 32.106 15.438 ( -2.525 -15.135 0.000) 15.344 15.508 ( -2.544 -15.793 0.000) 15.996 16.583 ( 6.985 3.355 0.000) 7.749 16.607 ( 6.789 3.380 0.000) 7.584 17.014 ( 14.678 -6.977 0.000) 16.251 17.158 ( 6.437 -1.410 0.000) 6.589 17.253 ( 5.195 2.187 0.000) 5.636 17.316 ( -2.221 8.794 0.000) 9.070 17.919 ( -5.718 4.454 0.000) 7.248 17.924 ( -6.003 4.781 0.000) 7.674 ======================= Grid point 44 (24/148) ======================= q-point: ( 0.39 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.956 ( 12.523 8.137 0.000) 14.934 4.039 ( 11.758 6.258 0.000) 13.320 6.045 ( 5.256 19.631 0.000) 20.322 6.050 ( 5.082 19.322 0.000) 19.979 8.267 ( 13.486 4.570 0.000) 14.240 8.295 ( 13.507 4.328 0.000) 14.183 12.929 ( -24.381 9.687 0.000) 26.235 13.014 ( -25.030 8.307 0.000) 26.373 15.281 ( 2.229 -14.443 0.000) 14.614 15.344 ( 2.361 -15.321 0.000) 15.502 16.741 ( 6.233 3.525 0.000) 7.161 16.761 ( 5.365 4.627 0.000) 7.085 17.113 ( 3.110 -6.201 0.000) 6.937 17.155 ( -2.391 -1.417 0.000) 2.779 17.344 ( 1.716 0.481 0.000) 1.782 17.372 ( 9.003 -6.941 0.000) 11.368 17.888 ( -5.592 9.261 0.000) 10.819 17.913 ( -5.461 10.628 0.000) 11.949 ======================= Grid point 45 (25/148) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.116 ( 0.047 -0.082 0.000) 0.094 4.178 ( 0.651 -1.127 0.000) 1.302 6.195 ( -7.262 12.578 0.000) 14.523 6.196 ( -7.180 12.436 0.000) 14.360 8.412 ( 2.360 -4.088 0.000) 4.720 8.439 ( 2.515 -4.355 0.000) 5.029 12.757 ( -11.288 19.551 0.000) 22.575 12.826 ( -10.872 18.831 0.000) 21.744 15.226 ( 7.101 -12.299 0.000) 14.202 15.285 ( 7.603 -13.169 0.000) 15.206 16.831 ( 0.217 -0.375 0.000) 0.433 16.853 ( -1.544 2.675 0.000) 3.089 17.071 ( 0.115 -0.199 0.000) 0.230 17.114 ( 1.178 -2.040 0.000) 2.355 17.369 ( 3.036 -5.258 0.000) 6.071 17.418 ( 6.196 -10.731 0.000) 12.391 17.889 ( -6.262 10.847 0.000) 12.525 17.923 ( -6.633 11.488 0.000) 13.266 ======================= Grid point 59 (26/148) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.345 ( 13.809 23.917 0.000) 27.618 2.427 ( 14.453 25.033 0.000) 28.905 4.157 ( 21.284 36.864 0.000) 42.567 4.175 ( 21.137 36.611 0.000) 42.275 6.258 ( 23.797 41.217 0.000) 47.593 6.285 ( 23.935 41.456 0.000) 47.870 14.889 ( -12.209 -21.146 0.000) 24.417 14.964 ( -11.769 -20.384 0.000) 23.537 15.980 ( -8.488 -14.702 0.000) 16.977 16.052 ( -8.416 -14.578 0.000) 16.833 16.075 ( 5.370 9.302 0.000) 10.741 16.296 ( 5.167 8.949 0.000) 10.334 16.470 ( 1.234 2.137 0.000) 2.467 16.598 ( -0.485 -0.839 0.000) 0.969 16.942 ( 7.551 13.079 0.000) 15.102 17.025 ( 7.800 13.510 0.000) 15.600 18.129 ( -1.153 -1.996 0.000) 2.305 18.265 ( -4.588 -7.946 0.000) 9.175 ======================= Grid point 60 (27/148) ======================= q-point: ( 0.22 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.860 ( 16.822 22.343 0.000) 27.968 2.958 ( 17.573 21.776 0.000) 27.982 4.913 ( 21.777 34.516 0.000) 40.812 4.928 ( 21.840 34.143 0.000) 40.531 7.042 ( 22.181 30.642 0.000) 37.827 7.072 ( 22.237 30.697 0.000) 37.905 14.417 ( -20.949 -12.100 0.000) 24.192 14.508 ( -19.761 -13.031 0.000) 23.671 15.659 ( -9.129 -15.676 0.000) 18.140 15.733 ( -9.280 -15.389 0.000) 17.970 16.258 ( 8.964 0.261 0.000) 8.968 16.423 ( 2.588 3.426 0.000) 4.293 16.568 ( 6.667 2.730 0.000) 7.204 16.685 ( 10.379 -1.138 0.000) 10.442 17.191 ( 5.025 12.078 0.000) 13.082 17.281 ( 5.145 12.657 0.000) 13.663 18.079 ( -2.660 -0.249 0.000) 2.672 18.117 ( -4.565 -3.988 0.000) 6.061 ======================= Grid point 61 (28/148) ======================= q-point: ( 0.28 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.379 ( 17.243 18.346 0.000) 25.177 3.475 ( 17.435 16.872 0.000) 24.262 5.612 ( 17.932 31.186 0.000) 35.974 5.623 ( 17.857 30.827 0.000) 35.625 7.659 ( 18.482 18.487 0.000) 26.141 7.689 ( 18.412 18.380 0.000) 26.016 13.923 ( -26.144 -0.886 0.000) 26.159 14.017 ( -25.667 -2.349 0.000) 25.774 15.354 ( -6.373 -15.991 0.000) 17.214 15.424 ( -6.738 -16.154 0.000) 17.503 16.404 ( 10.986 -6.093 0.000) 12.563 16.507 ( 6.248 -1.537 0.000) 6.434 16.740 ( 9.532 1.386 0.000) 9.632 16.875 ( 12.288 -2.949 0.000) 12.637 17.340 ( -0.453 7.990 0.000) 8.003 17.440 ( -0.295 8.878 0.000) 8.883 18.041 ( -3.041 3.545 0.000) 4.671 18.055 ( -2.439 5.156 0.000) 5.703 ======================= Grid point 62 (29/148) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.820 ( 13.812 12.051 0.000) 18.330 3.895 ( 13.312 10.172 0.000) 16.754 6.158 ( 9.253 26.659 0.000) 28.220 6.164 ( 9.078 26.403 0.000) 27.920 8.073 ( 13.739 6.375 0.000) 15.146 8.099 ( 13.605 6.094 0.000) 14.908 13.504 ( -26.027 11.255 0.000) 28.356 13.582 ( -26.349 9.657 0.000) 28.063 15.120 ( -1.655 -15.126 0.000) 15.217 15.178 ( -2.123 -15.742 0.000) 15.885 16.524 ( 12.831 -12.075 0.000) 17.619 16.609 ( 10.581 -8.510 0.000) 13.578 16.915 ( 8.195 1.407 0.000) 8.314 17.042 ( 9.006 -2.185 0.000) 9.267 17.345 ( -4.614 3.588 0.000) 5.845 17.455 ( -5.062 4.644 0.000) 6.870 18.067 ( -2.762 9.901 0.000) 10.279 18.099 ( -2.551 10.519 0.000) 10.824 ======================= Grid point 63 (30/148) ======================= q-point: ( 0.39 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.084 ( 5.540 4.433 0.000) 7.096 4.130 ( 5.190 2.669 0.000) 5.836 6.461 ( -3.078 20.536 0.000) 20.766 6.462 ( -3.180 20.526 0.000) 20.771 8.279 ( 7.655 -3.244 0.000) 8.314 8.300 ( 7.690 -3.628 0.000) 8.503 13.261 ( -19.871 22.106 0.000) 29.724 13.317 ( -20.015 20.665 0.000) 28.769 14.994 ( 3.863 -12.901 0.000) 13.467 15.039 ( 3.877 -13.806 0.000) 14.340 16.600 ( 12.652 -17.845 0.000) 21.875 16.688 ( 11.908 -16.192 0.000) 20.099 17.055 ( 4.321 3.888 0.000) 5.812 17.125 ( -0.265 0.880 0.000) 0.919 17.303 ( -1.253 1.347 0.000) 1.840 17.390 ( -5.335 2.661 0.000) 5.962 18.113 ( -5.066 11.545 0.000) 12.608 18.151 ( -4.921 11.556 0.000) 12.560 ======================= Grid point 78 (31/148) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.318 ( 12.558 21.751 0.000) 25.115 3.403 ( 12.134 21.016 0.000) 24.267 5.613 ( 19.086 33.058 0.000) 38.172 5.623 ( 18.981 32.876 0.000) 37.962 7.587 ( 12.729 22.048 0.000) 25.459 7.617 ( 12.674 21.953 0.000) 25.349 14.179 ( -6.308 -10.926 0.000) 12.617 14.256 ( -6.613 -11.454 0.000) 13.225 15.333 ( -8.949 -15.500 0.000) 17.898 15.408 ( -9.068 -15.707 0.000) 18.137 16.228 ( -1.600 -2.771 0.000) 3.200 16.412 ( -2.369 -4.104 0.000) 4.739 16.679 ( 4.339 7.515 0.000) 8.677 16.750 ( 4.263 7.384 0.000) 8.526 17.387 ( 3.586 6.211 0.000) 7.171 17.490 ( 4.021 6.964 0.000) 8.042 18.088 ( 0.930 1.610 0.000) 1.860 18.105 ( 1.843 3.192 0.000) 3.686 ======================= Grid point 79 (32/148) ======================= q-point: ( 0.28 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.731 ( 11.666 15.537 0.000) 19.429 3.797 ( 11.189 14.148 0.000) 18.038 6.242 ( 14.450 29.699 0.000) 33.027 6.248 ( 14.330 29.540 0.000) 32.832 7.940 ( 9.213 8.685 0.000) 12.661 7.966 ( 9.035 8.422 0.000) 12.351 13.977 ( -13.184 5.939 0.000) 14.460 14.042 ( -13.229 4.643 0.000) 14.020 15.042 ( -6.323 -13.933 0.000) 15.301 15.107 ( -6.993 -14.279 0.000) 15.900 16.169 ( 5.769 -15.185 0.000) 16.244 16.311 ( 3.476 -15.687 0.000) 16.067 16.853 ( 5.758 8.040 0.000) 9.889 16.934 ( 6.800 7.437 0.000) 10.077 17.439 ( -1.849 1.890 0.000) 2.644 17.557 ( -1.578 2.707 0.000) 3.133 18.173 ( 1.744 8.452 0.000) 8.630 18.206 ( 1.848 8.649 0.000) 8.844 ======================= Grid point 80 (33/148) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 656 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.029 ( 7.467 8.186 0.000) 11.080 4.068 ( 6.666 6.617 0.000) 9.393 6.701 ( 3.917 25.844 0.000) 26.139 6.704 ( 3.821 25.805 0.000) 26.087 8.106 ( 6.925 -3.132 0.000) 7.600 8.125 ( 6.692 -3.533 0.000) 7.568 13.844 ( -17.366 21.423 0.000) 27.578 13.889 ( -17.847 19.831 0.000) 26.680 14.840 ( -1.116 -11.654 0.000) 11.708 14.884 ( -2.092 -12.362 0.000) 12.538 16.130 ( 12.620 -24.198 0.000) 27.291 16.231 ( 11.342 -25.162 0.000) 27.600 17.033 ( 4.965 7.667 0.000) 9.134 17.118 ( 4.541 7.014 0.000) 8.356 17.390 ( -4.292 0.920 0.000) 4.389 17.514 ( -4.888 1.279 0.000) 5.052 18.283 ( -0.996 10.208 0.000) 10.256 18.316 ( -0.881 9.795 0.000) 9.835 ======================= Grid point 81 (34/148) ======================= q-point: ( 0.39 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.144 ( -0.879 1.523 0.000) 1.758 4.159 ( -0.306 0.530 0.000) 0.612 6.875 ( -11.116 19.254 0.000) 22.233 6.877 ( -11.124 19.268 0.000) 22.249 8.147 ( 5.239 -9.075 0.000) 10.479 8.160 ( 5.428 -9.402 0.000) 10.857 13.801 ( -16.880 29.237 0.000) 33.760 13.828 ( -16.107 27.898 0.000) 32.213 14.771 ( 4.884 -8.460 0.000) 9.769 14.797 ( 5.337 -9.244 0.000) 10.674 16.119 ( 15.618 -27.051 0.000) 31.235 16.202 ( 16.168 -28.004 0.000) 32.336 17.151 ( -1.706 2.954 0.000) 3.411 17.186 ( -2.722 4.715 0.000) 5.444 17.353 ( -1.398 2.421 0.000) 2.796 17.455 ( -1.998 3.461 0.000) 3.996 18.329 ( -5.106 8.843 0.000) 10.211 18.360 ( -4.780 8.280 0.000) 9.561 ======================= Grid point 98 (35/148) ======================= q-point: ( 0.28 0.28 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.002 ( 6.083 10.537 0.000) 12.167 4.041 ( 5.344 9.256 0.000) 10.688 6.808 ( 14.249 24.679 0.000) 28.497 6.812 ( 14.192 24.581 0.000) 28.384 8.018 ( -0.383 -0.663 0.000) 0.766 8.038 ( -0.608 -1.054 0.000) 1.217 14.152 ( 5.993 10.380 0.000) 11.986 14.193 ( 5.373 9.306 0.000) 10.746 14.797 ( -5.578 -9.662 0.000) 11.156 14.853 ( -5.904 -10.226 0.000) 11.808 15.836 ( -9.205 -15.943 0.000) 18.409 15.951 ( -10.297 -17.836 0.000) 20.595 17.029 ( 4.945 8.565 0.000) 9.890 17.114 ( 5.207 9.020 0.000) 10.415 17.436 ( -1.031 -1.786 0.000) 2.063 17.566 ( -0.866 -1.499 0.000) 1.731 18.346 ( 4.349 7.532 0.000) 8.697 18.375 ( 4.085 7.076 0.000) 8.170 ======================= Grid point 99 (36/148) ======================= q-point: ( 0.33 0.28 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.154 ( 2.394 4.033 0.000) 4.690 4.167 ( 1.501 3.099 0.000) 3.443 7.208 ( 0.702 23.208 0.000) 23.218 7.210 ( 0.624 23.154 0.000) 23.162 7.951 ( 2.229 -11.665 0.000) 11.876 7.962 ( 1.926 -12.057 0.000) 12.210 14.357 ( -6.763 27.261 0.000) 28.088 14.376 ( -8.146 27.079 0.000) 28.278 14.655 ( -0.626 -6.168 0.000) 6.200 14.689 ( -3.195 -5.902 0.000) 6.712 15.577 ( 8.067 -28.931 0.000) 30.035 15.648 ( 6.823 -30.664 0.000) 31.414 17.185 ( 2.910 6.576 0.000) 7.191 17.267 ( 1.189 6.668 0.000) 6.773 17.385 ( -1.582 -1.371 0.000) 2.094 17.512 ( -2.648 -1.283 0.000) 2.942 18.458 ( -0.245 6.295 0.000) 6.300 18.476 ( -0.181 5.454 0.000) 5.457 ======================= Grid point 117 (37/148) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.197 ( -0.106 -0.183 0.000) 0.212 4.197 ( 0.106 0.183 0.000) 0.211 7.638 ( -0.055 -0.095 0.000) 0.110 7.638 ( 0.055 0.095 0.000) 0.110 7.640 ( -0.000 -0.000 0.000) 0.000 7.647 ( -0.000 -0.000 0.000) 0.000 14.592 ( -0.016 -0.027 0.000) 0.032 14.592 ( 0.016 0.027 0.000) 0.031 14.935 ( -0.000 -0.000 0.000) 0.000 14.997 ( -0.325 -0.563 0.000) 0.650 14.997 ( 0.325 0.563 0.000) 0.650 15.011 ( -0.000 -0.000 0.000) 0.000 17.273 ( -0.000 -0.000 0.000) 0.000 17.352 ( -0.269 -0.466 0.000) 0.538 17.352 ( 0.269 0.466 0.000) 0.538 17.485 ( -0.000 -0.000 0.000) 0.000 18.529 ( -0.239 -0.414 0.000) 0.478 18.529 ( 0.239 0.414 0.000) 0.478 ======================= Grid point 343 (38/148) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.156 ( 0.000 -0.000 8.091) 8.091 0.156 ( -0.000 0.000 8.091) 8.091 0.224 ( 0.000 -0.000 11.662) 11.662 0.574 ( -0.000 0.000 -2.085) 2.085 0.574 ( 0.000 0.000 -2.085) 2.085 0.839 ( 0.000 -0.000 -3.156) 3.156 14.872 ( 0.000 0.000 0.713) 0.713 14.969 ( 0.000 0.000 -0.857) 0.857 15.996 ( -0.000 0.000 0.301) 0.301 15.996 ( 0.000 -0.000 0.301) 0.301 16.041 ( 0.000 -0.000 -0.437) 0.437 16.041 ( 0.000 -0.000 -0.437) 0.437 16.884 ( 0.000 0.000 0.790) 0.790 16.884 ( -0.000 0.000 0.790) 0.790 16.975 ( 0.000 -0.000 -0.682) 0.682 16.975 ( 0.000 0.000 -0.682) 0.682 17.330 ( 0.000 0.000 1.207) 1.207 17.473 ( 0.000 0.000 -1.092) 1.092 ======================= Grid point 344 (39/148) ======================= q-point: ( 0.06 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 513 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.418 ( 13.285 7.670 5.620) 16.337 0.724 ( 29.657 17.123 1.698) 34.287 0.876 ( 3.778 2.181 -2.793) 5.180 0.907 ( 23.355 13.484 -1.288) 26.999 1.278 ( 52.879 30.530 0.904) 61.066 1.382 ( 48.000 27.713 -0.742) 55.430 14.927 ( 4.945 2.855 0.798) 5.766 15.047 ( 6.706 3.872 -1.277) 7.848 16.014 ( 1.554 0.897 0.344) 1.828 16.032 ( 1.729 0.998 0.326) 2.023 16.060 ( 1.638 0.946 0.043) 1.892 16.065 ( 1.987 1.147 -0.482) 2.345 16.850 ( -2.735 -1.579 0.790) 3.256 16.941 ( -2.768 -1.598 -0.679) 3.267 17.055 ( -5.616 -3.242 1.474) 6.650 17.215 ( 14.141 8.165 -1.062) 16.364 17.427 ( -0.986 -0.569 1.977) 2.282 18.504 ( 22.532 13.009 -31.245) 40.660 ======================= Grid point 345 (40/148) ======================= q-point: ( 0.11 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 513 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( 17.567 10.142 2.291) 20.413 1.032 ( 9.764 5.637 -1.738) 11.408 1.459 ( 32.261 18.626 0.796) 37.260 1.552 ( 30.127 17.394 -0.712) 34.795 2.535 ( 52.884 30.532 0.265) 61.065 2.568 ( 50.923 29.400 -0.250) 58.801 15.110 ( 10.055 5.805 1.101) 11.663 15.270 ( 11.550 6.668 -1.532) 13.425 16.042 ( -0.939 -0.542 0.519) 1.202 16.067 ( 2.744 1.584 0.452) 3.200 16.094 ( -0.220 -0.127 -0.335) 0.420 16.131 ( 3.446 1.989 -0.599) 4.024 16.761 ( -4.569 -2.638 0.780) 5.333 16.849 ( -4.767 -2.752 -0.655) 5.544 16.861 ( -9.691 -5.595 2.262) 11.416 17.176 ( -9.190 -5.306 -3.509) 11.177 17.735 ( 16.794 9.696 6.351) 20.405 18.690 ( 0.090 0.052 -11.046) 11.047 ======================= Grid point 346 (41/148) ======================= q-point: ( 0.17 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 513 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( 20.421 11.790 0.927) 23.598 1.348 ( 17.019 9.826 -0.792) 19.668 2.253 ( 34.576 19.962 0.511) 39.928 2.314 ( 33.784 19.505 -0.475) 39.013 3.776 ( 50.709 29.277 0.009) 58.554 3.778 ( 51.653 29.822 -0.009) 59.644 15.339 ( 6.084 3.512 1.287) 7.142 15.528 ( 6.526 3.768 -1.843) 7.758 15.980 ( -2.607 -1.505 0.501) 3.052 16.036 ( -2.739 -1.581 -0.412) 3.189 16.131 ( 2.094 1.209 0.600) 2.492 16.214 ( 3.023 1.745 -0.776) 3.575 16.653 ( -3.884 -2.242 0.731) 4.544 16.661 ( -5.679 -3.279 2.429) 6.993 16.732 ( -4.451 -2.570 -0.573) 5.171 16.956 ( -8.069 -4.658 -2.542) 9.657 18.036 ( 8.205 4.737 4.536) 10.504 18.620 ( -5.273 -3.045 -5.112) 7.951 ======================= Grid point 347 (42/148) ======================= q-point: ( 0.22 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 513 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.744 ( 22.194 12.814 0.817) 25.640 1.838 ( 23.637 13.647 -0.702) 27.303 3.090 ( 35.770 20.652 0.405) 41.305 3.139 ( 35.411 20.445 -0.382) 40.891 4.957 ( 48.585 28.051 0.152) 56.102 4.976 ( 49.050 28.319 -0.149) 56.638 15.181 ( -19.424 -11.214 1.120) 22.457 15.343 ( -20.432 -11.796 -1.528) 23.642 16.093 ( 11.560 6.674 0.505) 13.358 16.130 ( -2.739 -1.581 0.745) 3.249 16.163 ( 11.967 6.909 -0.633) 13.833 16.232 ( -2.339 -1.350 -0.940) 2.860 16.614 ( 1.359 0.785 2.058) 2.588 16.616 ( 1.355 0.782 0.656) 1.697 16.684 ( 1.295 0.748 -0.477) 1.570 16.836 ( -1.437 -0.830 -1.630) 2.326 18.132 ( 0.346 0.200 2.601) 2.632 18.458 ( -8.116 -4.686 -2.667) 9.743 ======================= Grid point 348 (43/148) ======================= q-point: ( 0.28 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 513 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.306 ( 25.100 14.491 1.094) 29.003 2.434 ( 26.154 15.100 -0.974) 30.216 3.932 ( 34.718 20.044 0.335) 40.090 3.972 ( 34.331 19.821 -0.318) 39.643 6.063 ( 44.221 25.531 0.207) 51.062 6.089 ( 44.371 25.618 -0.204) 51.236 14.569 ( -29.982 -17.310 1.059) 34.636 14.719 ( -30.400 -17.551 -1.368) 35.129 16.012 ( -6.437 -3.716 0.757) 7.471 16.114 ( -6.738 -3.890 -0.898) 7.832 16.364 ( 8.371 4.833 0.286) 9.670 16.428 ( 8.681 5.012 -0.664) 10.045 16.707 ( 5.601 3.234 0.689) 6.504 16.729 ( 9.034 5.216 1.965) 10.614 16.784 ( 6.179 3.567 -0.568) 7.157 16.916 ( 8.422 4.863 -1.147) 9.793 18.075 ( -4.746 -2.740 1.321) 5.637 18.247 ( -9.474 -5.470 -1.440) 11.033 ======================= Grid point 349 (44/148) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 513 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.918 ( 25.964 14.990 1.164) 30.003 3.057 ( 25.842 14.920 -1.078) 29.860 4.712 ( 30.542 17.633 0.247) 35.268 4.742 ( 30.047 17.347 -0.236) 34.696 7.034 ( 37.224 21.491 0.221) 42.983 7.062 ( 37.243 21.502 -0.218) 43.005 13.821 ( -32.086 -18.525 0.970) 37.063 13.957 ( -32.847 -18.964 -1.224) 37.949 15.851 ( -6.755 -3.900 0.702) 7.832 15.945 ( -7.119 -4.110 -0.810) 8.260 16.484 ( 3.140 1.813 0.463) 3.655 16.561 ( 3.433 1.982 -0.751) 4.035 16.854 ( 6.342 3.662 0.774) 7.364 16.944 ( 6.872 3.968 -0.692) 7.965 17.022 ( 13.827 7.983 1.720) 16.058 17.182 ( 12.247 7.071 -0.874) 14.168 17.930 ( -7.018 -4.052 0.612) 8.127 18.021 ( -9.232 -5.330 -0.859) 10.695 ======================= Grid point 350 (45/148) ======================= q-point: ( 0.39 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 513 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.506 ( 22.811 13.170 1.016) 26.359 3.630 ( 21.750 12.558 -0.987) 25.135 5.353 ( 22.948 13.249 0.149) 26.499 5.371 ( 22.465 12.970 -0.142) 25.941 7.807 ( 27.489 15.871 0.220) 31.743 7.835 ( 27.492 15.873 -0.219) 31.746 13.095 ( -28.043 -16.190 0.809) 32.391 13.209 ( -29.099 -16.800 -1.028) 33.617 15.705 ( -5.392 -3.113 0.641) 6.259 15.790 ( -5.673 -3.275 -0.742) 6.593 16.549 ( 2.557 1.476 0.497) 2.994 16.622 ( 1.939 1.119 -0.689) 2.342 16.993 ( 5.169 2.984 0.852) 6.029 17.094 ( 5.554 3.207 -0.786) 6.462 17.324 ( 10.929 6.310 1.498) 12.708 17.441 ( 8.900 5.139 -0.318) 10.282 17.764 ( -6.499 -3.752 0.145) 7.505 17.825 ( -6.853 -3.957 -0.837) 7.958 ======================= Grid point 351 (46/148) ======================= q-point: ( 0.44 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 513 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.955 ( 14.049 8.111 0.746) 16.240 4.049 ( 12.710 7.338 -0.764) 14.697 5.777 ( 12.366 7.140 0.070) 14.279 5.785 ( 12.063 6.965 -0.065) 13.929 8.316 ( 14.963 8.639 0.222) 17.279 8.344 ( 14.988 8.653 -0.224) 17.308 12.547 ( -16.953 -9.788 0.607) 19.585 12.635 ( -17.985 -10.383 -0.809) 20.783 15.604 ( -2.991 -1.727 0.598) 3.505 15.684 ( -3.143 -1.815 -0.700) 3.696 16.607 ( 2.239 1.293 0.304) 2.603 16.654 ( 0.641 0.370 -0.454) 0.869 17.090 ( 2.868 1.656 0.906) 3.433 17.198 ( 3.071 1.773 -0.845) 3.646 17.505 ( 3.387 1.955 1.695) 4.262 17.562 ( 0.401 0.231 0.943) 1.050 17.659 ( -0.902 -0.521 -0.716) 1.264 17.733 ( -0.355 -0.205 -1.477) 1.533 ======================= Grid point 352 (47/148) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.129 ( -0.000 -0.000 0.579) 0.579 4.203 ( 0.000 0.000 -0.616) 0.616 5.926 ( 0.000 0.000 0.040) 0.040 5.930 ( 0.000 0.000 -0.035) 0.035 8.497 ( 0.000 0.000 0.225) 0.225 8.525 ( 0.000 0.000 -0.228) 0.228 12.339 ( 0.000 0.000 0.492) 0.492 12.412 ( 0.000 0.000 -0.689) 0.689 15.568 ( 0.000 0.000 0.582) 0.582 15.646 ( 0.000 0.000 -0.686) 0.686 16.644 ( -0.000 -0.000 -0.006) 0.006 16.653 ( 0.000 0.000 -0.123) 0.123 17.124 ( 0.000 0.000 0.925) 0.925 17.235 ( 0.000 0.000 -0.865) 0.865 17.523 ( 0.000 0.000 1.542) 1.542 17.543 ( 0.000 0.000 0.850) 0.850 17.676 ( 0.000 0.000 -0.605) 0.605 17.745 ( 0.000 0.000 -1.361) 1.361 ======================= Grid point 363 (48/148) ======================= q-point: ( 0.06 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 513 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( 9.158 15.863 2.859) 18.539 0.944 ( 4.586 7.944 -1.812) 9.350 1.281 ( 17.910 31.021 0.678) 35.826 1.370 ( 16.653 28.844 -0.708) 33.314 2.198 ( 30.671 53.123 0.392) 61.343 2.247 ( 29.362 50.857 -0.377) 58.726 15.051 ( 5.349 9.265 1.016) 10.746 15.201 ( 6.242 10.811 -1.456) 12.568 16.016 ( -1.141 -1.976 0.253) 2.295 16.028 ( -0.871 -1.509 0.064) 1.744 16.112 ( 2.900 5.024 0.183) 5.804 16.142 ( 3.108 5.384 -0.360) 6.227 16.791 ( -2.482 -4.298 0.718) 5.015 16.873 ( -2.802 -4.853 -0.598) 5.636 16.921 ( -5.423 -9.392 2.123) 11.051 17.230 ( -4.609 -7.983 -3.899) 10.009 17.625 ( 10.386 17.989 6.590) 21.793 18.682 ( 1.634 2.830 -14.150) 14.523 ======================= Grid point 364 (49/148) ======================= q-point: ( 0.11 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 972 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( 15.768 15.889 1.153) 22.415 1.182 ( 11.977 10.209 -0.970) 15.767 1.980 ( 24.741 30.174 0.480) 39.024 2.037 ( 24.479 28.503 -0.426) 37.574 3.344 ( 39.516 45.928 0.085) 60.588 3.355 ( 38.411 44.969 -0.091) 59.141 15.289 ( 8.033 11.501 1.232) 14.083 15.467 ( 8.933 12.165 -1.687) 15.187 15.939 ( -2.011 -8.315 0.217) 8.558 15.953 ( -1.312 -8.879 -0.026) 8.975 16.226 ( 0.888 9.025 0.168) 9.070 16.267 ( 1.709 9.357 -0.478) 9.524 16.676 ( -3.972 -6.078 0.667) 7.291 16.708 ( -6.208 -8.675 2.357) 10.924 16.751 ( -3.751 -6.682 -0.422) 7.674 17.020 ( -7.232 -9.414 -2.836) 12.205 17.958 ( 8.619 10.407 5.233) 14.491 18.661 ( -2.889 -3.113 -6.571) 7.824 ======================= Grid point 365 (50/148) ======================= q-point: ( 0.17 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 972 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.526 ( 18.399 15.951 0.552) 24.357 1.589 ( 19.823 14.197 -0.466) 24.387 2.766 ( 28.998 29.129 0.362) 41.103 2.809 ( 29.199 28.078 -0.329) 40.510 4.505 ( 40.948 40.286 0.090) 57.443 4.516 ( 41.635 40.666 -0.091) 58.200 15.399 ( -11.549 0.309 1.064) 11.602 15.551 ( -12.760 -4.530 -1.410) 13.614 15.882 ( 10.428 -4.770 0.448) 11.475 15.941 ( 12.103 0.106 -0.569) 12.116 16.279 ( -5.820 7.336 0.399) 9.373 16.341 ( -4.715 6.658 -0.622) 8.182 16.580 ( 0.035 -4.021 1.181) 4.192 16.592 ( 0.687 -2.893 1.591) 3.372 16.652 ( 2.036 -3.330 -0.425) 3.926 16.834 ( -2.865 -6.882 -1.914) 7.696 18.125 ( 2.394 3.411 3.258) 5.290 18.535 ( -6.090 -5.236 -3.401) 8.722 ======================= Grid point 366 (51/148) ======================= q-point: ( 0.22 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 972 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.046 ( 21.705 16.646 0.861) 27.366 2.146 ( 24.035 16.531 -0.754) 29.180 3.594 ( 30.619 27.952 0.312) 41.460 3.632 ( 30.768 27.201 -0.293) 41.069 5.618 ( 40.048 35.127 0.182) 53.271 5.640 ( 40.367 35.251 -0.179) 53.593 14.937 ( -27.829 -12.399 0.951) 30.481 15.072 ( -26.588 -14.116 -1.238) 30.128 16.072 ( -2.426 -2.468 0.383) 3.482 16.113 ( 5.702 -2.015 -0.144) 6.049 16.271 ( 0.638 0.335 -0.229) 0.757 16.298 ( 7.568 2.344 -0.457) 7.936 16.590 ( 6.420 -1.452 1.689) 6.795 16.667 ( 5.252 4.723 0.381) 7.073 16.767 ( 5.041 8.085 -0.324) 9.534 16.819 ( 5.382 0.170 -0.981) 5.473 18.128 ( -3.086 -0.708 1.723) 3.605 18.347 ( -8.228 -6.008 -1.801) 10.346 ======================= Grid point 367 (52/148) ======================= q-point: ( 0.28 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 972 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.633 ( 24.223 17.151 1.075) 29.699 2.760 ( 25.284 16.553 -0.975) 30.236 4.407 ( 28.854 25.903 0.255) 38.776 4.438 ( 28.739 25.288 -0.244) 38.281 6.630 ( 36.313 28.636 0.215) 46.246 6.656 ( 36.405 28.662 -0.212) 46.334 14.247 ( -33.349 -13.686 0.955) 36.061 14.380 ( -33.139 -14.801 -1.212) 36.314 15.904 ( -6.692 -7.706 0.627) 10.225 15.987 ( -6.146 -8.967 -0.723) 10.895 16.405 ( 6.796 0.414 0.207) 6.812 16.451 ( 7.575 -1.157 -0.474) 7.677 16.798 ( 14.934 2.651 1.633) 15.255 16.855 ( 5.526 9.545 0.424) 11.038 16.948 ( 3.733 11.004 -0.415) 11.628 17.000 ( 12.250 3.121 -0.858) 12.670 18.022 ( -6.556 -2.152 0.800) 6.946 18.131 ( -9.063 -5.523 -0.944) 10.656 ======================= Grid point 368 (53/148) ======================= q-point: ( 0.33 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 972 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.236 ( 23.736 15.663 1.046) 28.457 3.362 ( 23.611 14.575 -0.989) 27.765 5.125 ( 23.263 22.367 0.174) 32.272 5.146 ( 22.960 21.865 -0.168) 31.706 7.477 ( 29.873 20.707 0.220) 36.349 7.504 ( 29.874 20.688 -0.217) 36.339 13.514 ( -33.594 -10.798 0.858) 35.297 13.634 ( -34.096 -11.819 -1.079) 36.102 15.712 ( -4.181 -10.205 0.591) 11.044 15.789 ( -3.951 -11.238 -0.660) 11.931 16.513 ( 4.581 2.253 0.302) 5.114 16.562 ( 5.729 0.324 -0.444) 5.755 17.011 ( 1.317 9.723 0.589) 9.829 17.082 ( 6.965 5.434 -0.103) 8.834 17.132 ( 10.505 5.091 1.023) 11.719 17.268 ( 13.893 0.987 -0.745) 13.948 17.874 ( -7.721 -0.801 0.275) 7.767 17.926 ( -8.414 -3.371 -0.566) 9.082 ======================= Grid point 369 (54/148) ======================= q-point: ( 0.39 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 972 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.761 ( 18.520 11.338 0.836) 21.731 3.864 ( 17.608 9.995 -0.830) 20.264 5.666 ( 14.104 17.066 0.092) 22.140 5.677 ( 13.807 16.714 -0.088) 21.680 8.098 ( 20.645 11.752 0.216) 23.757 8.125 ( 20.666 11.686 -0.216) 23.743 12.879 ( -27.561 -4.269 0.681) 27.898 12.976 ( -28.413 -5.276 -0.880) 28.912 15.558 ( -0.558 -11.025 0.544) 11.053 15.630 ( -0.299 -11.941 -0.611) 11.960 16.620 ( 2.676 5.660 0.265) 6.267 16.661 ( 2.897 3.681 -0.382) 4.700 17.093 ( -0.604 4.906 0.686) 4.990 17.176 ( 0.434 2.862 -0.614) 2.959 17.369 ( 11.739 -1.434 1.408) 11.910 17.481 ( 10.005 -1.599 -0.290) 10.136 17.755 ( -6.743 3.619 -0.163) 7.655 17.779 ( -6.056 0.615 -0.595) 6.116 ======================= Grid point 370 (55/148) ======================= q-point: ( 0.44 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 972 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.082 ( 7.449 4.033 0.586) 8.491 4.156 ( 6.858 3.000 -0.613) 7.511 5.957 ( 2.431 10.320 0.039) 10.603 5.962 ( 2.329 10.148 -0.036) 10.412 8.433 ( 8.328 2.430 0.214) 8.678 8.460 ( 8.399 2.315 -0.216) 8.715 12.500 ( -14.485 5.363 0.502) 15.454 12.574 ( -14.948 4.661 -0.692) 15.673 15.473 ( 3.448 -10.249 0.516) 10.826 15.541 ( 3.844 -11.104 -0.585) 11.765 16.710 ( -0.998 7.833 0.067) 7.897 16.727 ( -1.922 6.417 -0.199) 6.701 17.102 ( 0.131 -0.953 0.741) 1.214 17.180 ( 1.267 -3.325 -0.493) 3.592 17.497 ( 5.393 -3.446 1.456) 6.564 17.584 ( 3.750 -2.019 0.249) 4.266 17.709 ( -4.253 5.719 -0.491) 7.144 17.728 ( -2.767 3.682 -1.015) 4.716 ======================= Grid point 382 (56/148) ======================= q-point: ( 0.11 0.11 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 513 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( 12.645 21.901 0.247) 25.291 1.470 ( 10.287 17.818 -0.192) 20.575 2.659 ( 20.481 35.475 0.282) 40.964 2.691 ( 20.073 34.768 -0.236) 40.148 4.346 ( 28.997 50.224 0.048) 57.994 4.352 ( 29.417 50.951 -0.052) 58.834 15.565 ( 7.813 13.532 1.051) 15.661 15.689 ( -7.307 -12.657 -0.608) 14.627 15.716 ( -7.668 -13.281 0.146) 15.336 15.763 ( 7.103 12.303 -1.056) 14.246 16.428 ( 4.911 8.507 0.019) 9.823 16.463 ( 1.299 2.250 -0.505) 2.646 16.526 ( -0.692 -1.199 0.497) 1.471 16.539 ( -3.436 -5.951 1.495) 7.033 16.590 ( -4.532 -7.850 0.667) 9.089 16.819 ( -5.310 -9.197 -2.002) 10.807 18.121 ( 2.920 5.057 3.488) 6.802 18.563 ( -3.637 -6.300 -3.709) 8.165 ======================= Grid point 383 (57/148) ======================= q-point: ( 0.17 0.11 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 972 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.896 ( 15.798 20.111 0.447) 25.578 1.947 ( 18.686 20.705 -0.377) 27.893 3.423 ( 24.606 34.323 0.212) 42.232 3.447 ( 24.844 33.653 -0.184) 41.831 5.379 ( 32.045 43.695 0.147) 54.186 5.397 ( 32.383 43.998 -0.146) 54.631 15.261 ( -21.043 -13.698 0.445) 25.113 15.328 ( -17.528 -15.332 -0.666) 23.297 15.904 ( 13.933 6.693 1.152) 15.500 16.062 ( 8.373 9.082 -1.518) 12.446 16.258 ( -6.566 -9.178 0.344) 11.291 16.313 ( -7.577 -9.447 -0.487) 12.121 16.496 ( 1.239 -2.803 1.755) 3.531 16.644 ( 0.478 2.177 -0.344) 2.255 16.716 ( 7.362 3.702 -0.221) 8.244 16.754 ( 7.045 10.191 -0.477) 12.399 18.163 ( -0.979 0.207 1.938) 2.181 18.408 ( -5.890 -7.006 -2.005) 9.370 ======================= Grid point 384 (58/148) ======================= q-point: ( 0.22 0.11 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 972 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.426 ( 20.006 20.246 0.800) 28.474 2.520 ( 21.823 19.826 -0.713) 29.493 4.220 ( 25.794 32.564 0.189) 41.543 4.243 ( 26.019 31.938 -0.177) 41.195 6.355 ( 31.212 35.632 0.200) 47.369 6.380 ( 31.384 35.735 -0.197) 47.560 14.678 ( -28.394 -12.672 0.713) 31.101 14.779 ( -26.491 -14.074 -0.930) 30.012 15.948 ( -9.081 -10.817 0.440) 14.131 16.003 ( -7.093 -10.066 -0.438) 12.322 16.246 ( 11.118 0.117 0.526) 11.132 16.329 ( 6.790 2.907 -1.011) 7.455 16.572 ( 9.436 -0.595 1.714) 9.608 16.718 ( 10.969 -1.245 -0.866) 11.073 16.939 ( 5.883 11.592 0.463) 13.007 16.999 ( 5.504 13.334 -0.528) 14.435 18.105 ( -4.397 -1.414 0.891) 4.704 18.220 ( -7.313 -6.071 -0.963) 9.553 ======================= Grid point 385 (59/148) ======================= q-point: ( 0.28 0.11 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 972 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.003 ( 21.648 18.651 0.908) 28.589 3.111 ( 22.388 17.495 -0.835) 28.425 4.982 ( 23.029 29.760 0.151) 37.631 5.001 ( 23.006 29.218 -0.148) 37.188 7.199 ( 27.593 25.872 0.218) 37.826 7.226 ( 27.620 25.872 -0.214) 37.845 14.022 ( -32.543 -7.942 0.772) 33.507 14.130 ( -32.020 -9.264 -0.977) 33.348 15.676 ( -6.510 -14.091 0.511) 15.530 15.741 ( -6.301 -14.508 -0.541) 15.826 16.428 ( 7.968 1.607 0.161) 8.130 16.459 ( 5.979 2.467 -0.386) 6.479 16.796 ( 15.853 -2.646 1.618) 16.154 16.953 ( 15.319 -2.449 -1.053) 15.549 17.135 ( 2.470 11.270 0.587) 11.553 17.203 ( 1.858 12.731 -0.573) 12.878 17.999 ( -6.117 0.339 0.283) 6.133 18.039 ( -7.357 -2.739 -0.365) 7.859 ======================= Grid point 386 (60/148) ======================= q-point: ( 0.33 0.11 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 972 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.550 ( 19.606 14.626 0.808) 24.474 3.648 ( 19.388 13.062 -0.774) 23.390 5.620 ( 15.932 25.493 0.092) 30.062 5.631 ( 15.747 25.075 -0.093) 29.610 7.851 ( 21.733 15.076 0.211) 26.451 7.878 ( 21.693 14.973 -0.208) 26.360 13.397 ( -31.714 -0.319 0.681) 31.723 13.492 ( -32.034 -1.602 -0.866) 32.086 15.443 ( -2.533 -15.167 0.482) 15.384 15.503 ( -2.548 -15.736 -0.502) 15.949 16.584 ( 6.976 3.394 0.120) 7.759 16.605 ( 6.840 3.366 -0.217) 7.627 17.026 ( 14.450 -6.995 1.310) 16.108 17.151 ( 7.721 -2.533 -0.717) 8.157 17.257 ( 4.037 3.286 0.399) 5.220 17.311 ( -2.041 8.679 -0.498) 8.929 17.918 ( -5.806 4.493 -0.043) 7.341 17.923 ( -6.021 4.836 -0.099) 7.723 ======================= Grid point 387 (61/148) ======================= q-point: ( 0.39 0.11 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 972 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.961 ( 12.463 8.011 0.581) 14.827 4.034 ( 11.801 6.385 -0.583) 13.430 6.045 ( 5.245 19.609 0.037) 20.299 6.050 ( 5.094 19.342 -0.038) 20.001 8.269 ( 13.487 4.554 0.194) 14.236 8.293 ( 13.505 4.344 -0.193) 14.188 12.934 ( -24.427 9.601 0.509) 26.251 13.007 ( -24.988 8.406 -0.682) 26.373 15.286 ( 2.230 -14.488 0.430) 14.665 15.340 ( 2.345 -15.248 -0.447) 15.434 16.742 ( 6.158 3.661 0.127) 7.165 16.759 ( 5.426 4.568 -0.149) 7.094 17.119 ( 2.586 -5.918 0.637) 6.490 17.156 ( -2.090 -1.822 0.067) 2.774 17.344 ( 2.256 0.100 0.100) 2.260 17.369 ( 8.854 -6.724 -0.310) 11.122 17.889 ( -5.649 9.441 0.057) 11.003 17.911 ( -5.538 10.620 -0.282) 11.980 ======================= Grid point 388 (62/148) ======================= q-point: ( 0.44 0.11 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 513 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.120 ( 0.085 -0.147 0.427) 0.459 4.174 ( 0.607 -1.052 -0.443) 1.293 6.195 ( -7.256 12.568 0.013) 14.512 6.196 ( -7.185 12.445 -0.013) 14.370 8.414 ( 2.370 -4.105 0.185) 4.743 8.437 ( 2.504 -4.337 -0.186) 5.011 12.761 ( -11.263 19.508 0.401) 22.529 12.821 ( -10.903 18.885 -0.570) 21.814 15.230 ( 7.127 -12.344 0.405) 14.259 15.281 ( 7.561 -13.096 -0.421) 15.128 16.832 ( 0.050 -0.087 0.153) 0.183 16.851 ( -1.456 2.521 -0.170) 2.916 17.076 ( 0.187 -0.324 0.502) 0.626 17.113 ( 1.077 -1.866 -0.059) 2.155 17.373 ( 3.368 -5.833 0.397) 6.747 17.415 ( 6.116 -10.593 -0.323) 12.236 17.890 ( -6.348 10.995 0.101) 12.696 17.919 ( -6.671 11.554 -0.357) 13.347 ======================= Grid point 402 (63/148) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 513 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.351 ( 13.853 23.994 0.606) 27.712 2.422 ( 14.410 24.959 -0.532) 28.825 4.158 ( 21.272 36.844 0.135) 42.544 4.174 ( 21.145 36.625 -0.120) 42.291 6.260 ( 23.806 41.233 0.191) 47.613 6.283 ( 23.926 41.441 -0.188) 47.852 14.893 ( -12.176 -21.090 0.421) 24.356 14.958 ( -11.794 -20.427 -0.639) 23.596 15.985 ( -8.518 -14.753 0.527) 17.043 16.047 ( -8.411 -14.568 -0.514) 16.829 16.087 ( 5.384 9.325 1.284) 10.844 16.275 ( 5.095 8.825 -2.054) 10.396 16.486 ( 1.198 2.076 1.539) 2.848 16.594 ( -0.364 -0.631 -0.511) 0.890 16.948 ( 7.562 13.098 0.588) 15.136 17.019 ( 7.782 13.479 -0.584) 15.575 18.138 ( -1.377 -2.386 0.919) 2.904 18.255 ( -4.353 -7.540 -0.968) 8.760 ======================= Grid point 403 (64/148) ======================= q-point: ( 0.22 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 972 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.867 ( 16.871 22.302 0.716) 27.973 2.952 ( 17.521 21.811 -0.644) 27.985 4.914 ( 21.779 34.489 0.106) 40.790 4.927 ( 21.834 34.166 -0.104) 40.547 7.044 ( 22.185 30.646 0.214) 37.834 7.070 ( 22.233 30.694 -0.210) 37.901 14.422 ( -20.866 -12.159 0.542) 24.156 14.501 ( -19.835 -12.965 -0.736) 23.708 15.664 ( -9.146 -15.645 0.533) 18.130 15.728 ( -9.275 -15.393 -0.504) 17.979 16.268 ( 8.644 0.471 1.015) 8.716 16.408 ( 3.301 3.231 -1.493) 4.854 16.581 ( 6.633 2.417 1.268) 7.173 16.679 ( 10.016 -0.897 -0.580) 10.073 17.197 ( 5.040 12.109 0.635) 13.132 17.275 ( 5.139 12.619 -0.638) 13.640 18.081 ( -2.785 -0.479 0.264) 2.838 18.114 ( -4.436 -3.718 -0.270) 5.794 ======================= Grid point 404 (65/148) ======================= q-point: ( 0.28 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 972 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.386 ( 17.250 18.244 0.692) 25.118 3.468 ( 17.416 16.968 -0.639) 24.324 5.612 ( 17.927 31.161 0.076) 35.949 5.622 ( 17.862 30.849 -0.081) 35.647 7.661 ( 18.478 18.480 0.212) 26.134 7.687 ( 18.417 18.387 -0.207) 26.025 13.929 ( -26.110 -0.980 0.570) 26.135 14.010 ( -25.695 -2.246 -0.745) 25.804 15.359 ( -6.407 -15.984 0.508) 17.228 15.420 ( -6.722 -16.125 -0.473) 17.476 16.411 ( 10.693 -5.767 0.705) 12.169 16.499 ( 6.620 -1.789 -0.811) 6.905 16.751 ( 9.656 1.012 1.101) 9.771 16.867 ( 12.072 -2.709 -0.860) 12.402 17.347 ( -0.409 8.031 0.725) 8.074 17.433 ( -0.285 8.817 -0.690) 8.849 18.042 ( -3.016 3.673 0.106) 4.754 18.055 ( -2.491 5.067 -0.086) 5.647 ======================= Grid point 405 (66/148) ======================= q-point: ( 0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 972 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.825 ( 13.771 11.925 0.536) 18.224 3.890 ( 13.338 10.298 -0.509) 16.859 6.159 ( 9.243 26.642 0.036) 28.200 6.164 ( 9.091 26.420 -0.041) 27.941 8.075 ( 13.729 6.357 0.184) 15.130 8.097 ( 13.613 6.113 -0.179) 14.924 13.508 ( -26.048 11.152 0.471) 28.339 13.576 ( -26.325 9.768 -0.630) 28.086 15.124 ( -1.696 -15.150 0.426) 15.251 15.174 ( -2.100 -15.683 -0.386) 15.828 16.530 ( 12.691 -11.828 0.621) 17.359 16.603 ( 10.744 -8.715 -0.604) 13.847 16.924 ( 8.235 1.129 0.932) 8.364 17.033 ( 8.919 -1.949 -0.888) 9.173 17.353 ( -4.591 3.601 0.839) 5.895 17.448 ( -5.001 4.550 -0.718) 6.799 18.069 ( -2.770 9.966 0.215) 10.346 18.096 ( -2.585 10.496 -0.221) 10.812 ======================= Grid point 406 (67/148) ======================= q-point: ( 0.39 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 972 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.088 ( 5.511 4.320 0.320) 7.009 4.127 ( 5.208 2.792 -0.311) 5.917 6.461 ( -3.084 20.536 0.008) 20.767 6.462 ( -3.173 20.526 -0.009) 20.770 8.281 ( 7.657 -3.269 0.149) 8.327 8.299 ( 7.687 -3.602 -0.146) 8.490 13.264 ( -19.882 22.013 0.316) 29.664 13.312 ( -20.006 20.765 -0.467) 28.839 14.997 ( 3.855 -12.946 0.333) 13.511 15.036 ( 3.868 -13.729 -0.291) 14.266 16.607 ( 12.615 -17.749 0.654) 21.785 16.682 ( 11.968 -16.302 -0.586) 20.232 17.061 ( 4.122 3.735 0.597) 5.595 17.121 ( 0.239 1.137 -0.365) 1.217 17.308 ( -1.709 1.322 0.526) 2.224 17.384 ( -5.151 2.506 -0.629) 5.762 18.115 ( -5.076 11.574 0.246) 12.640 18.148 ( -4.949 11.579 -0.276) 12.595 ======================= Grid point 421 (68/148) ======================= q-point: ( 0.22 0.22 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 513 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.324 ( 12.527 21.698 0.618) 25.062 3.397 ( 12.160 21.062 -0.560) 24.327 5.614 ( 19.078 33.045 0.065) 38.157 5.623 ( 18.987 32.887 -0.072) 37.975 7.589 ( 12.726 22.042 0.213) 25.453 7.615 ( 12.678 21.960 -0.207) 25.358 14.183 ( -6.327 -10.960 0.448) 12.663 14.250 ( -6.591 -11.415 -0.631) 13.197 15.339 ( -8.951 -15.503 0.563) 17.910 15.403 ( -9.054 -15.682 -0.485) 18.114 16.240 ( -1.623 -2.811 1.202) 3.461 16.398 ( -2.242 -3.883 -1.437) 4.709 16.686 ( 4.248 7.357 0.704) 8.524 16.747 ( 4.228 7.323 -0.358) 8.463 17.394 ( 3.613 6.258 0.714) 7.262 17.483 ( 3.993 6.915 -0.730) 8.018 18.089 ( 0.996 1.726 0.147) 1.998 18.104 ( 1.787 3.094 -0.087) 3.574 ======================= Grid point 422 (69/148) ======================= q-point: ( 0.28 0.22 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 972 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.736 ( 11.630 15.443 0.482) 19.339 3.793 ( 11.218 14.240 -0.436) 18.133 6.243 ( 14.443 29.688 0.039) 33.015 6.248 ( 14.339 29.551 -0.047) 32.846 7.941 ( 9.201 8.668 0.187) 12.642 7.964 ( 9.047 8.440 -0.179) 12.374 13.981 ( -13.183 5.848 0.373) 14.427 14.037 ( -13.220 4.725 -0.546) 14.050 15.047 ( -6.374 -13.935 0.511) 15.332 15.103 ( -6.953 -14.236 -0.400) 15.848 16.178 ( 5.635 -15.214 0.986) 16.254 16.301 ( 3.653 -15.632 -1.020) 16.085 16.859 ( 5.808 7.978 0.627) 9.888 16.929 ( 6.708 7.470 -0.523) 10.053 17.446 ( -1.824 1.924 0.822) 2.775 17.549 ( -1.588 2.640 -0.835) 3.192 18.175 ( 1.743 8.469 0.259) 8.650 18.204 ( 1.834 8.638 -0.197) 8.833 ======================= Grid point 423 (70/148) ======================= q-point: ( 0.33 0.22 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 972 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.032 ( 7.409 8.084 0.288) 10.969 4.065 ( 6.715 6.725 -0.254) 9.507 6.701 ( 3.912 25.842 0.018) 26.137 6.704 ( 3.828 25.809 -0.021) 26.091 8.107 ( 6.909 -3.158 0.135) 7.597 8.124 ( 6.707 -3.506 -0.128) 7.569 13.846 ( -17.391 21.310 0.240) 27.507 13.885 ( -17.804 19.930 -0.401) 26.728 14.844 ( -1.198 -11.677 0.369) 11.744 14.882 ( -2.040 -12.292 -0.250) 12.462 16.137 ( 12.545 -24.268 0.724) 27.328 16.224 ( 11.437 -25.097 -0.702) 27.590 17.040 ( 4.963 7.674 0.660) 9.163 17.112 ( 4.594 7.106 -0.538) 8.478 17.398 ( -4.360 0.863 0.813) 4.519 17.505 ( -4.860 1.200 -0.897) 5.086 18.285 ( -0.997 10.187 0.247) 10.238 18.314 ( -0.896 9.828 -0.205) 9.871 ======================= Grid point 424 (71/148) ======================= q-point: ( 0.39 0.22 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 513 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.145 ( -0.844 1.461 0.119) 1.692 4.158 ( -0.347 0.601 -0.091) 0.700 6.875 ( -11.117 19.256 0.017) 22.234 6.877 ( -11.124 19.268 -0.016) 22.248 8.148 ( 5.251 -9.096 0.096) 10.503 8.159 ( 5.415 -9.379 -0.090) 10.831 13.802 ( -16.823 29.139 0.111) 33.646 13.825 ( -16.154 27.980 -0.263) 32.310 14.773 ( 4.901 -8.489 0.242) 9.805 14.796 ( 5.294 -9.169 -0.127) 10.589 16.124 ( 15.659 -27.123 0.607) 31.324 16.197 ( 16.134 -27.945 -0.572) 32.274 17.157 ( -1.797 3.112 0.569) 3.638 17.186 ( -2.673 4.630 -0.035) 5.346 17.357 ( -1.405 2.433 0.405) 2.838 17.446 ( -1.929 3.342 -0.909) 3.965 18.331 ( -5.089 8.815 0.233) 10.181 18.358 ( -4.807 8.326 -0.200) 9.616 ======================= Grid point 441 (72/148) ======================= q-point: ( 0.28 0.28 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 513 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.005 ( 6.034 10.451 0.291) 12.071 4.038 ( 5.394 9.342 -0.246) 10.790 6.808 ( 14.246 24.674 0.024) 28.492 6.811 ( 14.197 24.590 -0.028) 28.394 8.019 ( -0.398 -0.689 0.140) 0.808 8.036 ( -0.593 -1.027 -0.131) 1.194 14.153 ( 5.943 10.293 0.184) 11.887 14.189 ( 5.404 9.359 -0.397) 10.815 14.802 ( -5.585 -9.674 0.492) 11.181 14.850 ( -5.869 -10.166 -0.295) 11.742 15.844 ( -9.275 -16.064 0.802) 18.567 15.943 ( -10.220 -17.701 -0.801) 20.455 17.036 ( 4.983 8.631 0.665) 9.989 17.109 ( 5.203 9.013 -0.534) 10.421 17.444 ( -1.049 -1.816 0.842) 2.260 17.557 ( -0.896 -1.553 -0.960) 2.034 18.348 ( 4.330 7.500 0.230) 8.663 18.373 ( 4.102 7.104 -0.170) 8.205 ======================= Grid point 442 (73/148) ======================= q-point: ( 0.33 0.28 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 972 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.155 ( 2.333 3.973 0.111) 4.609 4.166 ( 1.560 3.164 -0.066) 3.528 7.208 ( 0.698 23.206 0.016) 23.216 7.210 ( 0.630 23.159 -0.013) 23.168 7.952 ( 2.208 -11.691 0.077) 11.898 7.961 ( 1.946 -12.031 -0.068) 12.187 14.356 ( -6.822 27.127 -0.013) 27.972 14.373 ( -7.991 26.921 -0.305) 28.084 14.659 ( -0.857 -5.978 0.405) 6.052 14.688 ( -3.059 -5.793 -0.086) 6.551 15.582 ( 7.984 -29.044 0.512) 30.125 15.644 ( 6.906 -30.544 -0.492) 31.319 17.193 ( 2.943 6.764 0.843) 7.424 17.263 ( 1.419 6.774 -0.370) 6.930 17.390 ( -1.820 -1.559 0.600) 2.470 17.502 ( -2.669 -1.407 -1.087) 3.207 18.459 ( -0.242 6.240 0.159) 6.247 18.475 ( -0.187 5.512 -0.105) 5.516 ======================= Grid point 460 (74/148) ======================= q-point: ( 0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.197 ( -0.092 -0.159 0.025) 0.185 4.197 ( 0.092 0.159 0.025) 0.185 7.638 ( -0.047 -0.082 0.015) 0.095 7.638 ( 0.046 0.080 0.015) 0.094 7.640 ( 0.001 0.002 0.044) 0.044 7.647 ( -0.001 -0.001 -0.057) 0.057 14.590 ( -0.014 -0.025 -0.114) 0.118 14.590 ( 0.014 0.025 -0.114) 0.118 14.940 ( -0.000 -0.000 0.498) 0.498 14.998 ( -0.281 -0.487 0.167) 0.586 14.998 ( 0.281 0.487 0.167) 0.586 15.006 ( 0.000 0.000 -0.567) 0.567 17.287 ( -0.000 -0.000 1.550) 1.550 17.351 ( -0.233 -0.404 -0.081) 0.473 17.351 ( 0.233 0.404 -0.081) 0.473 17.471 ( -0.000 -0.000 -1.419) 1.419 18.529 ( -0.207 -0.359 0.028) 0.415 18.529 ( 0.207 0.359 0.028) 0.415 ======================= Grid point 686 (75/148) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.300 ( 0.000 0.000 7.197) 7.197 0.300 ( -0.000 0.000 7.197) 7.197 0.433 ( 0.000 -0.000 10.479) 10.479 0.516 ( 0.000 0.000 -4.063) 4.063 0.516 ( 0.000 -0.000 -4.063) 4.063 0.751 ( 0.000 0.000 -6.085) 6.085 14.891 ( 0.000 0.000 1.283) 1.283 14.947 ( -0.000 0.000 -1.426) 1.426 16.004 ( 0.000 0.000 0.564) 0.564 16.004 ( 0.000 0.000 0.564) 0.564 16.030 ( 0.000 0.000 -0.699) 0.699 16.030 ( 0.000 0.000 -0.699) 0.699 16.904 ( 0.000 0.000 1.321) 1.321 16.904 ( 0.000 0.000 1.321) 1.321 16.956 ( 0.000 -0.000 -1.214) 1.214 16.956 ( 0.000 0.000 -1.214) 1.214 17.361 ( 0.000 -0.000 2.043) 2.043 17.444 ( 0.000 -0.000 -1.928) 1.928 ======================= Grid point 687 (76/148) ======================= q-point: ( 0.06 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 522 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( 9.367 5.408 7.471) 13.145 0.767 ( 27.908 16.113 2.747) 32.343 0.800 ( 4.771 2.754 -5.229) 7.595 0.872 ( 24.353 14.060 -2.346) 28.219 1.302 ( 51.699 29.848 1.545) 59.717 1.362 ( 48.871 28.216 -1.373) 56.448 14.948 ( 5.228 3.019 1.468) 6.213 15.016 ( 6.286 3.629 -1.875) 7.497 16.024 ( 1.645 0.950 0.640) 2.004 16.040 ( 1.894 1.094 0.553) 2.256 16.053 ( 1.894 1.093 -0.776) 2.320 16.058 ( 1.631 0.942 -0.246) 1.900 16.871 ( -2.739 -1.581 1.319) 3.426 16.923 ( -2.758 -1.593 -1.209) 3.407 17.093 ( -3.491 -2.015 2.416) 4.699 17.185 ( 6.751 3.898 -2.038) 8.058 17.492 ( 10.828 6.251 5.361) 13.604 17.967 ( 33.907 19.576 -23.103) 45.461 ======================= Grid point 688 (77/148) ======================= q-point: ( 0.11 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 524 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( 15.473 8.933 3.674) 18.240 0.985 ( 11.080 6.397 -3.143) 13.174 1.479 ( 31.767 18.341 1.346) 36.706 1.533 ( 30.538 17.631 -1.262) 35.284 2.542 ( 52.454 30.284 0.470) 60.570 2.562 ( 51.313 29.625 -0.452) 59.252 15.140 ( 10.378 5.991 2.026) 12.153 15.232 ( 11.249 6.495 -2.447) 13.218 16.055 ( -0.897 -0.518 0.825) 1.324 16.079 ( 2.887 1.667 0.826) 3.434 16.085 ( -0.489 -0.282 -0.642) 0.855 16.116 ( 3.289 1.899 -0.970) 3.920 16.781 ( -4.600 -2.656 1.292) 5.466 16.832 ( -4.718 -2.724 -1.170) 5.572 16.921 ( -9.256 -5.344 3.936) 11.389 17.095 ( -8.616 -4.974 -4.787) 11.041 17.899 ( 15.880 9.168 10.930) 21.347 18.428 ( 8.277 4.778 -15.635) 18.325 ======================= Grid point 689 (78/148) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 522 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.266 ( 19.650 11.345 1.548) 22.743 1.327 ( 17.695 10.216 -1.414) 20.481 2.266 ( 34.398 19.860 0.872) 39.730 2.301 ( 33.942 19.596 -0.835) 39.201 3.777 ( 50.947 29.414 0.022) 58.829 3.778 ( 51.415 29.684 -0.022) 59.369 15.374 ( 6.114 3.530 2.367) 7.446 15.482 ( 6.338 3.659 -2.899) 7.872 15.993 ( -2.612 -1.508 0.827) 3.128 16.025 ( -2.681 -1.548 -0.741) 3.183 16.147 ( 2.278 1.315 1.085) 2.846 16.195 ( 2.806 1.620 -1.254) 3.474 16.672 ( -3.982 -2.299 1.183) 4.747 16.717 ( -4.317 -2.493 -1.031) 5.091 16.724 ( -5.931 -3.424 4.061) 7.962 16.891 ( -7.215 -4.165 -4.141) 9.304 18.155 ( 5.865 3.386 7.834) 10.356 18.489 ( -1.681 -0.971 -8.453) 8.673 ======================= Grid point 690 (79/148) ======================= q-point: ( 0.22 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 524 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.765 ( 22.506 12.994 1.369) 26.024 1.819 ( 23.339 13.475 -1.254) 26.979 3.101 ( 35.690 20.606 0.694) 41.217 3.129 ( 35.483 20.486 -0.671) 40.978 4.961 ( 48.684 28.108 0.261) 56.216 4.972 ( 48.953 28.263 -0.259) 56.526 15.211 ( -19.579 -11.304 2.053) 22.701 15.304 ( -20.140 -11.628 -2.453) 23.385 16.106 ( 11.534 6.659 0.929) 13.351 16.147 ( 11.782 6.802 -1.041) 13.644 16.150 ( -2.645 -1.527 1.336) 3.333 16.208 ( -2.409 -1.391 -1.522) 3.171 16.633 ( 1.328 0.767 1.036) 1.851 16.666 ( 0.939 0.542 3.296) 3.470 16.672 ( 1.298 0.749 -0.867) 1.731 16.793 ( -0.656 -0.379 -2.889) 2.987 18.201 ( -1.440 -0.832 4.508) 4.805 18.389 ( -6.287 -3.630 -4.578) 8.583 ======================= Grid point 691 (80/148) ======================= q-point: ( 0.28 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 522 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.334 ( 25.317 14.616 1.847) 29.291 2.408 ( 25.926 14.968 -1.727) 29.986 3.940 ( 34.634 19.996 0.574) 39.995 3.964 ( 34.410 19.867 -0.558) 39.738 6.068 ( 44.253 25.549 0.357) 51.100 6.083 ( 44.340 25.599 -0.354) 51.200 14.598 ( -30.044 -17.346 1.929) 34.746 14.684 ( -30.279 -17.482 -2.235) 35.034 16.033 ( -6.482 -3.743 1.350) 7.606 16.091 ( -6.650 -3.839 -1.487) 7.821 16.374 ( 8.370 4.833 0.720) 9.692 16.411 ( 8.541 4.931 -1.066) 9.920 16.724 ( 5.696 3.289 1.132) 6.674 16.769 ( 6.036 3.485 -1.014) 7.044 16.778 ( 9.014 5.204 2.992) 10.830 16.884 ( 8.671 5.006 -2.209) 10.253 18.110 ( -5.787 -3.341 2.340) 7.080 18.209 ( -8.513 -4.915 -2.459) 10.133 ======================= Grid point 692 (81/148) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 524 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.948 ( 25.916 14.963 1.983) 29.991 3.028 ( 25.847 14.922 -1.897) 29.905 4.719 ( 30.435 17.572 0.424) 35.146 4.736 ( 30.149 17.407 -0.413) 34.816 7.040 ( 37.228 21.493 0.381) 42.988 7.056 ( 37.238 21.500 -0.378) 43.001 13.847 ( -32.230 -18.608 1.763) 37.257 13.925 ( -32.665 -18.859 -2.015) 37.772 15.870 ( -6.826 -3.941 1.247) 7.980 15.924 ( -7.034 -4.061 -1.354) 8.234 16.498 ( 3.276 1.892 0.930) 3.896 16.542 ( 3.426 1.978 -1.209) 4.137 16.874 ( 6.442 3.720 1.302) 7.552 16.926 ( 6.751 3.897 -1.221) 7.890 17.064 ( 13.487 7.787 2.646) 15.796 17.156 ( 12.619 7.285 -1.809) 14.683 17.946 ( -7.572 -4.372 1.155) 8.820 17.999 ( -8.854 -5.112 -1.405) 10.320 ======================= Grid point 693 (82/148) ======================= q-point: ( 0.39 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 522 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.533 ( 22.562 13.026 1.748) 26.111 3.604 ( 21.950 12.673 -1.719) 25.404 5.357 ( 22.845 13.190 0.255) 26.380 5.368 ( 22.566 13.028 -0.248) 26.058 7.813 ( 27.489 15.871 0.381) 31.744 7.829 ( 27.490 15.872 -0.380) 31.745 13.117 ( -28.256 -16.314 1.476) 32.660 13.183 ( -28.864 -16.665 -1.694) 33.372 15.722 ( -5.451 -3.147 1.143) 6.398 15.771 ( -5.613 -3.241 -1.242) 6.599 16.563 ( 2.452 1.416 0.929) 2.980 16.605 ( 2.089 1.206 -1.118) 2.659 17.015 ( 5.246 3.029 1.447) 6.228 17.073 ( 5.469 3.158 -1.381) 6.465 17.361 ( 10.832 6.254 2.232) 12.705 17.429 ( 9.736 5.621 -1.031) 11.290 17.769 ( -6.979 -4.030 0.499) 8.075 17.805 ( -7.163 -4.135 -1.216) 8.360 ======================= Grid point 694 (83/148) ======================= q-point: ( 0.44 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 524 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.975 ( 13.751 7.939 1.299) 15.932 4.029 ( 12.978 7.493 -1.317) 15.044 5.779 ( 12.302 7.102 0.120) 14.205 5.784 ( 12.127 7.001 -0.115) 14.003 8.322 ( 14.967 8.641 0.385) 17.287 8.338 ( 14.982 8.650 -0.387) 17.304 12.564 ( -17.168 -9.912 1.122) 19.855 12.614 ( -17.762 -10.255 -1.323) 20.553 15.620 ( -3.024 -1.746 1.069) 3.652 15.666 ( -3.112 -1.796 -1.170) 3.779 16.615 ( 1.915 1.106 0.578) 2.285 16.642 ( 0.996 0.575 -0.724) 1.359 17.113 ( 2.909 1.680 1.542) 3.696 17.176 ( 3.027 1.748 -1.482) 3.797 17.547 ( 3.580 2.067 2.537) 4.850 17.586 ( 2.027 1.170 1.387) 2.721 17.641 ( -2.215 -1.279 -0.983) 2.740 17.694 ( -0.892 -0.515 -2.500) 2.704 ======================= Grid point 695 (84/148) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.144 ( 0.000 0.000 1.016) 1.016 4.187 ( 0.000 0.000 -1.053) 1.053 5.927 ( 0.000 0.000 0.067) 0.067 5.929 ( 0.000 0.000 -0.063) 0.063 8.503 ( 0.000 0.000 0.390) 0.390 8.519 ( 0.000 0.000 -0.393) 0.393 12.353 ( 0.000 0.000 0.922) 0.922 12.395 ( 0.000 0.000 -1.118) 1.118 15.583 ( 0.000 0.000 1.043) 1.043 15.629 ( 0.000 0.000 -1.146) 1.146 16.645 ( -0.000 -0.000 0.051) 0.051 16.650 ( 0.000 0.000 -0.177) 0.177 17.149 ( 0.000 0.000 1.576) 1.576 17.212 ( 0.000 0.000 -1.517) 1.517 17.559 ( 0.000 0.000 1.989) 1.989 17.563 ( 0.000 0.000 1.216) 1.216 17.663 ( 0.000 0.000 -0.539) 0.539 17.710 ( 0.000 0.000 -2.244) 2.244 ======================= Grid point 706 (85/148) ======================= q-point: ( 0.06 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 522 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( 7.680 13.303 4.418) 15.984 0.894 ( 5.091 8.818 -3.451) 10.751 1.299 ( 17.777 30.790 1.246) 35.576 1.352 ( 16.979 29.408 -1.255) 33.980 2.208 ( 30.375 52.611 0.693) 60.754 2.237 ( 29.615 51.294 -0.673) 59.233 15.079 ( 5.549 9.611 1.876) 11.255 15.164 ( 6.080 10.531 -2.304) 12.377 16.022 ( -1.127 -1.952 0.334) 2.279 16.029 ( -0.995 -1.723 -0.007) 1.989 16.116 ( 2.907 5.035 0.327) 5.823 16.133 ( 3.077 5.330 -0.518) 6.177 16.810 ( -2.552 -4.420 1.191) 5.241 16.857 ( -2.735 -4.737 -1.081) 5.576 16.977 ( -5.085 -8.807 3.735) 10.834 17.146 ( -4.320 -7.483 -4.777) 9.873 17.791 ( 10.529 18.237 11.010) 23.762 18.362 ( 7.580 13.129 -18.280) 23.748 ======================= Grid point 707 (86/148) ======================= q-point: ( 0.11 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 972 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( 14.866 14.550 1.914) 20.890 1.157 ( 12.692 11.288 -1.733) 17.074 1.993 ( 24.677 29.822 0.812) 38.716 2.025 ( 24.523 28.855 -0.759) 37.876 3.346 ( 39.287 45.724 0.155) 60.284 3.353 ( 38.648 45.165 -0.161) 59.444 15.323 ( 8.172 11.603 2.255) 14.370 15.424 ( 8.669 11.965 -2.697) 15.020 15.944 ( -1.860 -8.516 0.302) 8.722 15.952 ( -1.452 -8.854 -0.110) 8.972 16.231 ( 1.016 9.098 0.418) 9.164 16.255 ( 1.485 9.298 -0.715) 9.443 16.693 ( -3.881 -6.262 1.084) 7.446 16.734 ( -3.872 -7.176 -0.748) 8.188 16.775 ( -6.096 -7.870 3.958) 10.713 16.949 ( -6.696 -8.736 -4.453) 11.873 18.095 ( 6.971 8.412 9.096) 14.216 18.495 ( 0.688 1.038 -10.497) 10.571 ======================= Grid point 708 (87/148) ======================= q-point: ( 0.17 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 972 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( 18.715 15.561 0.922) 24.357 1.576 ( 19.538 14.550 -0.836) 24.375 2.776 ( 29.030 28.906 0.615) 40.972 2.800 ( 29.147 28.299 -0.582) 40.629 4.507 ( 41.096 40.366 0.156) 57.605 4.514 ( 41.493 40.586 -0.157) 58.042 15.428 ( -11.776 -0.484 1.941) 11.944 15.515 ( -12.467 -3.215 -2.282) 13.076 15.894 ( 10.731 -4.037 0.773) 11.491 15.927 ( 11.736 -1.317 -0.870) 11.842 16.290 ( -5.571 7.320 0.744) 9.228 16.325 ( -4.929 6.923 -0.962) 8.552 16.600 ( 1.138 -3.493 1.066) 3.825 16.634 ( -0.933 -4.934 0.614) 5.059 16.650 ( 1.986 -2.520 2.016) 3.789 16.784 ( -2.063 -5.950 -3.286) 7.104 18.211 ( 0.701 1.656 5.635) 5.915 18.446 ( -4.139 -3.275 -5.788) 7.833 ======================= Grid point 709 (88/148) ======================= q-point: ( 0.22 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 972 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.068 ( 22.211 16.612 1.450) 27.774 2.126 ( 23.555 16.547 -1.342) 28.818 3.603 ( 30.646 27.791 0.534) 41.374 3.624 ( 30.732 27.358 -0.514) 41.148 5.622 ( 40.116 35.153 0.313) 53.340 5.635 ( 40.301 35.225 -0.311) 53.526 14.963 ( -27.588 -12.712 1.734) 30.425 15.040 ( -26.872 -13.694 -2.018) 30.228 16.083 ( -1.063 -2.568 0.683) 2.862 16.108 ( 3.359 -2.382 -0.462) 4.143 16.269 ( 2.866 1.121 0.061) 3.078 16.287 ( 6.291 1.954 -0.682) 6.623 16.629 ( 6.400 -1.027 2.243) 6.859 16.674 ( 5.475 3.091 0.131) 6.289 16.761 ( 5.036 7.505 -0.142) 9.039 16.794 ( 5.407 2.034 -1.519) 5.973 18.173 ( -4.199 -1.842 3.014) 5.487 18.300 ( -7.158 -4.896 -3.093) 9.207 ======================= Grid point 710 (89/148) ======================= q-point: ( 0.28 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 972 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.661 ( 24.438 17.010 1.823) 29.831 2.734 ( 25.051 16.666 -1.723) 30.138 4.413 ( 28.828 25.769 0.438) 38.669 4.431 ( 28.762 25.414 -0.427) 38.384 6.635 ( 36.332 28.641 0.371) 46.265 6.651 ( 36.385 28.657 -0.368) 46.316 14.272 ( -33.301 -13.894 1.737) 36.125 14.349 ( -33.177 -14.535 -1.992) 36.276 15.921 ( -6.571 -7.939 1.113) 10.366 15.969 ( -6.253 -8.665 -1.207) 10.753 16.412 ( 6.993 0.153 0.513) 7.013 16.439 ( 7.481 -0.782 -0.759) 7.560 16.835 ( 13.532 3.474 2.036) 14.119 16.865 ( 7.251 8.140 0.473) 10.911 16.940 ( 4.454 10.249 -0.219) 11.177 16.977 ( 11.206 4.228 -1.530) 12.074 18.044 ( -7.137 -2.855 1.442) 7.821 18.106 ( -8.586 -4.808 -1.587) 9.967 ======================= Grid point 711 (90/148) ======================= q-point: ( 0.33 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 972 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.263 ( 23.687 15.418 1.790) 28.320 3.336 ( 23.615 14.791 -1.733) 27.919 5.130 ( 23.199 22.257 0.300) 32.151 5.142 ( 23.024 21.967 -0.294) 31.824 7.483 ( 29.872 20.703 0.380) 36.347 7.498 ( 29.873 20.692 -0.378) 36.341 13.537 ( -33.695 -10.996 1.559) 35.478 13.606 ( -33.982 -11.584 -1.780) 35.946 15.727 ( -4.142 -10.398 1.044) 11.241 15.772 ( -4.008 -10.993 -1.113) 11.754 16.522 ( 4.847 1.885 0.607) 5.236 16.551 ( 5.486 0.774 -0.751) 5.591 17.027 ( 1.663 9.415 1.077) 9.622 17.071 ( 3.287 8.080 -0.972) 8.777 17.164 ( 13.832 2.387 2.260) 14.218 17.246 ( 14.219 1.136 -1.599) 14.354 17.882 ( -8.030 -1.311 0.575) 8.156 17.912 ( -8.435 -2.807 -0.869) 8.932 ======================= Grid point 712 (91/148) ======================= q-point: ( 0.39 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 972 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.783 ( 18.305 11.046 1.446) 21.429 3.843 ( 17.779 10.271 -1.440) 20.583 5.669 ( 14.042 16.989 0.158) 22.042 5.675 ( 13.871 16.786 -0.154) 21.776 8.103 ( 20.648 11.738 0.374) 23.754 8.119 ( 20.660 11.700 -0.374) 23.746 12.898 ( -27.740 -4.470 1.248) 28.125 12.954 ( -28.230 -5.051 -1.447) 28.715 15.572 ( -0.518 -11.195 0.964) 11.249 15.614 ( -0.369 -11.723 -1.031) 11.774 16.628 ( 2.710 5.275 0.512) 5.952 16.652 ( 2.820 4.141 -0.630) 5.050 17.111 ( -0.332 4.563 1.198) 4.729 17.160 ( 0.216 3.460 -1.133) 3.647 17.404 ( 11.933 -1.930 2.144) 12.277 17.470 ( 11.026 -2.032 -0.986) 11.255 17.752 ( -7.172 3.274 -0.065) 7.884 17.765 ( -6.820 1.493 -0.725) 7.019 ======================= Grid point 713 (92/148) ======================= q-point: ( 0.44 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 972 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.097 ( 7.313 3.815 1.025) 8.312 4.140 ( 6.972 3.219 -1.052) 7.751 5.959 ( 2.410 10.283 0.067) 10.562 5.961 ( 2.351 10.183 -0.064) 10.451 8.439 ( 8.342 2.406 0.372) 8.690 8.454 ( 8.383 2.340 -0.374) 8.711 12.513 ( -14.586 5.223 0.936) 15.521 12.556 ( -14.853 4.818 -1.126) 15.655 15.487 ( 3.516 -10.405 0.917) 11.021 15.526 ( 3.744 -10.897 -0.986) 11.564 16.712 ( -1.209 7.543 0.167) 7.641 16.722 ( -1.746 6.731 -0.297) 6.960 17.121 ( 0.373 -1.325 1.213) 1.835 17.166 ( 1.014 -2.687 -0.973) 3.032 17.533 ( 6.225 -4.635 2.203) 8.068 17.586 ( 5.669 -4.348 -0.134) 7.146 17.697 ( -5.136 6.770 -0.635) 8.522 17.705 ( -4.552 5.795 -1.232) 7.472 ======================= Grid point 725 (93/148) ======================= q-point: ( 0.11 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 524 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( 12.138 21.024 0.405) 24.280 1.465 ( 10.779 18.670 -0.350) 21.561 2.666 ( 20.390 35.317 0.471) 40.783 2.685 ( 20.155 34.909 -0.425) 40.312 4.347 ( 29.087 50.381 0.083) 58.175 4.350 ( 29.330 50.802 -0.087) 58.661 15.593 ( 6.626 11.477 1.879) 13.385 15.669 ( -1.933 -3.348 -1.601) 4.185 15.720 ( -6.595 -11.424 0.300) 13.194 15.742 ( 1.748 3.027 -1.019) 3.641 16.431 ( 4.533 7.851 0.322) 9.071 16.452 ( 2.726 4.721 -0.660) 5.491 16.538 ( -2.231 -3.864 0.648) 4.509 16.555 ( -4.211 -7.294 0.064) 8.423 16.627 ( -3.579 -6.199 3.194) 7.838 16.767 ( -4.684 -8.114 -3.410) 9.970 18.213 ( 1.633 2.829 6.044) 6.870 18.467 ( -2.099 -3.636 -6.277) 7.552 ======================= Grid point 726 (94/148) ======================= q-point: ( 0.17 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 972 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.908 ( 16.427 20.236 0.748) 26.075 1.937 ( 18.093 20.580 -0.679) 27.410 3.428 ( 24.648 34.177 0.357) 42.139 3.442 ( 24.787 33.790 -0.329) 41.908 5.383 ( 32.117 43.760 0.254) 54.282 5.393 ( 32.313 43.935 -0.253) 54.539 15.273 ( -20.271 -14.067 0.834) 24.688 15.312 ( -18.225 -15.010 -1.051) 23.633 15.935 ( 12.854 7.245 2.028) 14.894 16.024 ( 9.820 8.642 -2.356) 13.292 16.268 ( -7.130 -9.412 0.704) 11.829 16.300 ( -7.518 -9.477 -0.824) 12.125 16.538 ( 1.041 -2.888 2.624) 4.039 16.627 ( -0.058 -1.672 -1.542) 2.276 16.716 ( 7.990 7.952 0.324) 11.277 16.742 ( 7.326 10.226 -0.761) 12.603 18.214 ( -2.017 -1.316 3.376) 4.147 18.355 ( -4.843 -5.468 -3.444) 8.076 ======================= Grid point 727 (95/148) ======================= q-point: ( 0.22 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 976 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.447 ( 20.397 20.147 1.353) 28.702 2.501 ( 21.445 19.906 -1.265) 29.287 4.225 ( 25.837 32.427 0.324) 41.463 4.238 ( 25.967 32.065 -0.311) 41.262 6.360 ( 31.249 35.654 0.345) 47.411 6.375 ( 31.348 35.714 -0.342) 47.521 14.697 ( -28.003 -12.950 1.303) 30.880 14.756 ( -26.904 -13.758 -1.519) 30.255 15.960 ( -8.810 -10.672 0.757) 13.859 15.991 ( -7.711 -10.270 -0.753) 12.865 16.260 ( 10.457 0.787 0.952) 10.530 16.306 ( 8.002 2.338 -1.337) 8.443 16.612 ( 9.721 -0.892 2.405) 10.054 16.694 ( 10.658 -1.346 -1.651) 10.868 16.951 ( 5.752 12.142 0.800) 13.459 16.986 ( 5.538 13.099 -0.874) 14.248 18.128 ( -5.028 -2.375 1.570) 5.778 18.195 ( -6.713 -5.068 -1.643) 8.570 ======================= Grid point 728 (96/148) ======================= q-point: ( 0.28 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 972 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.027 ( 21.794 18.394 1.544) 28.560 3.089 ( 22.221 17.727 -1.472) 28.464 4.986 ( 23.023 29.641 0.260) 37.533 4.997 ( 23.009 29.328 -0.258) 37.278 7.205 ( 27.599 25.872 0.376) 37.831 7.220 ( 27.614 25.872 -0.372) 37.843 14.042 ( -32.435 -8.201 1.403) 33.485 14.105 ( -32.131 -8.962 -1.607) 33.396 15.690 ( -6.477 -14.150 0.888) 15.587 15.727 ( -6.353 -14.389 -0.917) 15.755 16.433 ( 7.565 1.837 0.327) 7.792 16.450 ( 6.534 2.271 -0.528) 6.938 16.835 ( 15.739 -2.851 2.474) 16.186 16.924 ( 15.480 -2.749 -1.902) 15.837 17.150 ( 2.309 11.727 0.941) 11.989 17.189 ( 1.941 12.551 -0.960) 12.737 18.007 ( -6.422 -0.257 0.515) 6.448 18.030 ( -7.142 -2.038 -0.597) 7.451 ======================= Grid point 729 (97/148) ======================= q-point: ( 0.33 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 976 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.571 ( 19.541 14.287 1.387) 24.246 3.627 ( 19.415 13.385 -1.353) 23.620 5.622 ( 15.894 25.402 0.160) 29.965 5.629 ( 15.788 25.160 -0.161) 29.704 7.857 ( 21.723 15.055 0.365) 26.433 7.872 ( 21.700 14.996 -0.362) 26.380 13.415 ( -31.782 -0.574 1.242) 31.812 13.470 ( -31.966 -1.313 -1.427) 32.025 15.455 ( -2.548 -15.262 0.839) 15.496 15.490 ( -2.556 -15.590 -0.859) 15.821 16.587 ( 6.966 3.443 0.253) 7.774 16.600 ( 6.924 3.372 -0.347) 7.709 17.059 ( 13.756 -6.900 2.040) 15.524 17.131 ( 10.302 -4.708 -1.430) 11.417 17.267 ( 1.707 5.488 0.694) 5.789 17.299 ( -1.431 8.240 -0.815) 8.403 17.918 ( -5.975 4.629 -0.005) 7.558 17.921 ( -6.065 4.886 -0.137) 7.790 ======================= Grid point 730 (98/148) ======================= q-point: ( 0.39 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 972 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.977 ( 12.307 7.668 1.007) 14.535 4.018 ( 11.924 6.729 -1.008) 13.729 6.046 ( 5.215 19.552 0.065) 20.235 6.049 ( 5.128 19.397 -0.065) 20.063 8.274 ( 13.489 4.511 0.336) 14.227 8.288 ( 13.499 4.389 -0.335) 14.199 12.947 ( -24.549 9.362 0.941) 26.290 12.990 ( -24.872 8.673 -1.114) 26.364 15.297 ( 2.240 -14.622 0.750) 14.812 15.328 ( 2.307 -15.060 -0.767) 15.255 16.745 ( 5.977 3.956 0.231) 7.171 16.755 ( 5.576 4.427 -0.255) 7.124 17.134 ( 1.280 -5.117 0.877) 5.347 17.156 ( -1.315 -2.824 -0.149) 3.119 17.347 ( 3.921 -1.285 0.225) 4.132 17.362 ( 8.064 -5.715 -0.456) 9.894 17.891 ( -5.762 9.868 0.195) 11.429 17.904 ( -5.701 10.540 -0.422) 11.990 ======================= Grid point 731 (99/148) ======================= q-point: ( 0.44 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 524 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.131 ( 0.190 -0.328 0.745) 0.836 4.162 ( 0.491 -0.851 -0.761) 1.243 6.195 ( -7.240 12.541 0.023) 14.481 6.196 ( -7.200 12.470 -0.022) 14.399 8.419 ( 2.397 -4.152 0.321) 4.806 8.432 ( 2.475 -4.286 -0.321) 4.960 12.772 ( -11.193 19.387 0.754) 22.399 12.806 ( -10.986 19.028 -0.923) 21.991 15.241 ( 7.203 -12.475 0.706) 14.423 15.270 ( 7.453 -12.909 -0.722) 14.923 16.836 ( -0.355 0.615 0.259) 0.756 16.847 ( -1.202 2.083 -0.278) 2.421 17.088 ( 0.359 -0.622 0.747) 1.036 17.110 ( 0.838 -1.452 -0.299) 1.703 17.383 ( 4.199 -7.274 0.623) 8.422 17.407 ( 5.801 -10.048 -0.548) 11.615 17.894 ( -6.542 11.331 0.275) 13.087 17.910 ( -6.731 11.658 -0.536) 13.472 ======================= Grid point 745 (100/148) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 522 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.367 ( 13.972 24.200 1.022) 27.963 2.408 ( 14.294 24.757 -0.948) 28.603 4.162 ( 21.241 36.790 0.228) 42.482 4.171 ( 21.168 36.664 -0.213) 42.336 6.265 ( 23.832 41.278 0.329) 47.665 6.278 ( 23.901 41.398 -0.326) 47.803 14.905 ( -12.089 -20.939 0.796) 24.192 14.942 ( -11.867 -20.553 -1.012) 23.755 15.998 ( -8.517 -14.753 0.870) 17.057 16.034 ( -8.415 -14.575 -0.864) 16.852 16.122 ( 5.338 9.246 2.319) 10.925 16.227 ( 5.096 8.827 -2.877) 10.591 16.520 ( 0.918 1.591 1.900) 2.642 16.579 ( -0.027 -0.046 -1.075) 1.076 16.963 ( 7.599 13.161 0.991) 15.230 17.004 ( 7.731 13.390 -0.991) 15.494 18.162 ( -1.996 -3.458 1.610) 4.305 18.230 ( -3.715 -6.435 -1.660) 7.614 ======================= Grid point 746 (101/148) ======================= q-point: ( 0.22 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 972 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.886 ( 17.006 22.191 1.213) 27.984 2.934 ( 17.382 21.908 -1.142) 27.989 4.917 ( 21.787 34.415 0.183) 40.732 4.924 ( 21.819 34.229 -0.181) 40.592 7.049 ( 22.195 30.657 0.370) 37.850 7.065 ( 22.223 30.684 -0.365) 37.888 14.437 ( -20.641 -12.322 1.000) 24.060 14.482 ( -20.044 -12.787 -1.193) 23.805 15.678 ( -9.185 -15.568 0.904) 18.098 15.715 ( -9.258 -15.419 -0.875) 18.006 16.295 ( 7.721 1.051 1.775) 7.992 16.373 ( 4.754 2.661 -2.109) 5.842 16.609 ( 7.026 1.635 1.634) 7.396 16.663 ( 9.084 -0.245 -1.087) 9.152 17.213 ( 5.072 12.207 1.081) 13.263 17.258 ( 5.125 12.510 -1.088) 13.562 18.088 ( -3.129 -1.122 0.456) 3.356 18.107 ( -4.085 -2.993 -0.462) 5.085 ======================= Grid point 747 (102/148) ======================= q-point: ( 0.28 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 972 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.404 ( 17.275 17.968 1.179) 24.953 3.451 ( 17.371 17.231 -1.126) 24.493 5.614 ( 17.913 31.092 0.133) 35.883 5.620 ( 17.875 30.912 -0.139) 35.708 7.666 ( 18.464 18.462 0.365) 26.113 7.681 ( 18.430 18.408 -0.360) 26.050 13.944 ( -26.018 -1.239 1.044) 26.069 13.991 ( -25.776 -1.970 -1.218) 25.880 15.372 ( -6.492 -15.979 0.862) 17.269 15.407 ( -6.672 -16.059 -0.828) 17.410 16.429 ( 9.880 -4.877 1.192) 11.082 16.479 ( 7.556 -2.548 -1.270) 8.075 16.778 ( 10.081 0.082 1.726) 10.228 16.844 ( 11.505 -2.035 -1.508) 11.780 17.365 ( -0.326 8.173 1.220) 8.270 17.415 ( -0.267 8.644 -1.191) 8.730 18.045 ( -2.934 4.008 0.182) 4.971 18.052 ( -2.626 4.812 -0.163) 5.484 ======================= Grid point 748 (103/148) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 972 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.839 ( 13.665 11.581 0.918) 17.936 3.876 ( 13.415 10.643 -0.891) 17.147 6.160 ( 9.213 26.595 0.065) 28.145 6.163 ( 9.125 26.467 -0.070) 27.996 8.080 ( 13.703 6.306 0.317) 15.088 8.093 ( 13.637 6.166 -0.312) 14.969 13.521 ( -26.105 10.868 0.870) 28.290 13.560 ( -26.263 10.069 -1.029) 28.146 15.135 ( -1.800 -15.228 0.721) 15.351 15.164 ( -2.032 -15.535 -0.681) 15.683 16.546 ( 12.300 -11.146 1.032) 16.631 16.588 ( 11.177 -9.321 -1.007) 14.589 16.948 ( 8.352 0.413 1.544) 8.504 17.010 ( 8.731 -1.332 -1.497) 8.958 17.375 ( -4.594 3.713 1.377) 6.065 17.429 ( -4.852 4.296 -1.267) 6.603 18.075 ( -2.775 10.122 0.382) 10.503 18.091 ( -2.666 10.422 -0.387) 10.765 ======================= Grid point 749 (104/148) ======================= q-point: ( 0.39 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 972 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.096 ( 5.436 4.005 0.551) 6.775 4.119 ( 5.261 3.123 -0.542) 6.142 6.461 ( -3.102 20.535 0.015) 20.768 6.462 ( -3.153 20.529 -0.016) 20.769 8.285 ( 7.662 -3.338 0.257) 8.361 8.295 ( 7.679 -3.530 -0.254) 8.455 13.273 ( -19.911 21.757 0.601) 29.499 13.301 ( -19.982 21.038 -0.751) 29.024 15.006 ( 3.839 -13.079 0.562) 13.643 15.028 ( 3.848 -13.531 -0.520) 14.077 16.624 ( 12.503 -17.468 1.086) 21.509 16.667 ( 12.127 -16.615 -1.014) 20.595 17.076 ( 3.540 3.281 0.949) 4.919 17.111 ( 1.403 1.790 -0.736) 2.390 17.323 ( -2.749 1.372 1.009) 3.233 17.367 ( -4.625 2.108 -1.098) 5.200 18.122 ( -5.087 11.628 0.442) 12.700 18.141 ( -5.012 11.627 -0.472) 12.670 ======================= Grid point 764 (105/148) ======================= q-point: ( 0.22 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 524 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.340 ( 12.446 21.557 1.049) 24.914 3.383 ( 12.234 21.190 -0.991) 24.488 5.616 ( 19.057 33.008 0.115) 38.115 5.621 ( 19.005 32.918 -0.122) 38.010 7.595 ( 12.716 22.025 0.367) 25.435 7.610 ( 12.689 21.978 -0.361) 25.380 14.195 ( -6.381 -11.052 0.834) 12.788 14.234 ( -6.532 -11.314 -1.016) 13.104 15.353 ( -8.960 -15.519 0.940) 17.945 15.390 ( -9.019 -15.622 -0.863) 18.059 16.271 ( -1.693 -2.932 2.102) 3.985 16.362 ( -2.005 -3.473 -2.304) 4.625 16.703 ( 4.117 7.130 1.001) 8.294 16.737 ( 4.147 7.184 -0.689) 8.323 17.412 ( 3.691 6.394 1.235) 7.485 17.464 ( 3.913 6.778 -1.252) 7.926 18.093 ( 1.174 2.033 0.235) 2.360 18.102 ( 1.630 2.822 -0.176) 3.264 ======================= Grid point 765 (106/148) ======================= q-point: ( 0.28 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 972 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.748 ( 11.536 15.187 0.818) 19.089 3.781 ( 11.298 14.492 -0.772) 18.392 6.244 ( 14.422 29.659 0.071) 32.980 6.247 ( 14.362 29.580 -0.079) 32.882 7.946 ( 9.168 8.621 0.320) 12.589 7.959 ( 9.080 8.489 -0.313) 12.434 13.991 ( -13.181 5.603 0.701) 14.340 14.023 ( -13.200 4.954 -0.874) 14.126 15.060 ( -6.508 -13.957 0.838) 15.423 15.092 ( -6.841 -14.132 -0.728) 15.718 16.204 ( 5.257 -15.288 1.700) 16.255 16.275 ( 4.117 -15.511 -1.731) 16.141 16.875 ( 5.958 7.836 1.024) 9.897 16.915 ( 6.476 7.558 -0.924) 9.996 17.468 ( -1.759 2.038 1.428) 3.047 17.527 ( -1.622 2.462 -1.441) 3.281 18.182 ( 1.748 8.512 0.427) 8.700 18.198 ( 1.801 8.607 -0.365) 8.801 ======================= Grid point 766 (107/148) ======================= q-point: ( 0.33 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 976 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.039 ( 7.254 7.802 0.486) 10.664 4.058 ( 6.853 7.018 -0.452) 9.819 6.702 ( 3.897 25.838 0.033) 26.130 6.703 ( 3.848 25.818 -0.036) 26.104 8.111 ( 6.865 -3.230 0.231) 7.590 8.120 ( 6.749 -3.431 -0.224) 7.574 13.853 ( -17.464 21.004 0.470) 27.320 13.875 ( -17.698 20.207 -0.631) 26.869 14.853 ( -1.407 -11.759 0.593) 11.858 14.875 ( -1.890 -12.115 -0.474) 12.271 16.156 ( 12.331 -24.453 1.234) 27.414 16.206 ( 11.691 -24.925 -1.211) 27.557 17.057 ( 4.935 7.652 1.072) 9.168 17.098 ( 4.719 7.319 -0.954) 8.761 17.419 ( -4.515 0.787 1.459) 4.809 17.482 ( -4.785 1.011 -1.540) 5.127 18.292 ( -0.993 10.123 0.413) 10.180 18.308 ( -0.934 9.914 -0.371) 9.965 ======================= Grid point 767 (108/148) ======================= q-point: ( 0.39 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 522 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.148 ( -0.745 1.290 0.196) 1.503 4.156 ( -0.458 0.794 -0.167) 0.932 6.875 ( -11.120 19.260 0.029) 22.239 6.876 ( -11.124 19.267 -0.028) 22.247 8.150 ( 5.285 -9.154 0.164) 10.572 8.157 ( 5.380 -9.318 -0.157) 10.761 13.806 ( -16.672 28.877 0.248) 33.346 13.819 ( -16.287 28.210 -0.399) 32.576 14.779 ( 4.957 -8.587 0.376) 9.922 14.793 ( 5.185 -8.981 -0.262) 10.373 16.140 ( 15.769 -27.312 1.028) 31.554 16.182 ( 16.041 -27.784 -0.992) 32.097 17.169 ( -2.033 3.520 0.674) 4.120 17.184 ( -2.531 4.383 -0.141) 5.064 17.370 ( -1.445 2.502 0.992) 3.055 17.423 ( -1.757 3.042 -1.496) 3.818 18.337 ( -5.040 8.730 0.392) 10.088 18.352 ( -4.877 8.446 -0.359) 9.760 ======================= Grid point 784 (109/148) ======================= q-point: ( 0.28 0.28 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 522 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.013 ( 5.899 10.217 0.487) 11.807 4.032 ( 5.529 9.576 -0.443) 11.067 6.809 ( 14.237 24.660 0.042) 28.475 6.811 ( 14.209 24.611 -0.046) 28.418 8.023 ( -0.439 -0.760 0.239) 0.910 8.033 ( -0.552 -0.955 -0.230) 1.127 14.159 ( 5.811 10.064 0.386) 11.627 14.179 ( 5.497 9.522 -0.598) 11.011 14.814 ( -5.617 -9.728 0.771) 11.260 14.842 ( -5.783 -10.016 -0.575) 11.580 15.865 ( -9.467 -16.398 1.381) 18.985 15.922 ( -10.011 -17.340 -1.378) 20.070 17.053 ( 5.068 8.779 1.078) 10.194 17.094 ( 5.187 8.984 -0.951) 10.417 17.466 ( -1.069 -1.852 1.521) 2.624 17.532 ( -0.971 -1.682 -1.636) 2.539 18.354 ( 4.279 7.412 0.377) 8.567 18.368 ( 4.147 7.183 -0.316) 8.301 ======================= Grid point 785 (110/148) ======================= q-point: ( 0.33 0.28 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 972 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.158 ( 2.167 3.807 0.176) 4.384 4.164 ( 1.721 3.340 -0.131) 3.759 7.209 ( 0.685 23.199 0.026) 23.209 7.210 ( 0.646 23.172 -0.023) 23.181 7.954 ( 2.151 -11.763 0.131) 11.959 7.959 ( 2.000 -11.959 -0.122) 12.126 14.357 ( -6.996 26.837 0.080) 27.734 14.366 ( -7.640 26.667 -0.389) 27.743 14.668 ( -1.421 -5.636 0.562) 5.839 14.685 ( -2.668 -5.576 -0.252) 6.187 15.595 ( 7.757 -29.353 0.872) 30.373 15.631 ( 7.132 -30.220 -0.851) 31.062 17.214 ( 2.913 7.122 1.211) 7.789 17.253 ( 1.984 7.031 -0.740) 7.343 17.408 ( -2.312 -1.904 1.309) 3.269 17.474 ( -2.707 -1.713 -1.795) 3.672 18.463 ( -0.235 6.089 0.255) 6.099 18.473 ( -0.203 5.668 -0.201) 5.675 ======================= Grid point 803 (111/148) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 202 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.198 ( -0.053 -0.092 0.025) 0.109 4.198 ( 0.053 0.091 0.025) 0.108 7.639 ( -0.025 -0.043 0.015) 0.052 7.639 ( 0.024 0.041 0.015) 0.049 7.642 ( 0.004 0.007 0.081) 0.081 7.645 ( -0.003 -0.004 -0.094) 0.094 14.588 ( -0.009 -0.016 -0.112) 0.114 14.588 ( 0.009 0.016 -0.112) 0.114 14.953 ( -0.000 -0.000 0.883) 0.883 14.991 ( 0.000 0.000 -0.952) 0.952 15.002 ( -0.162 -0.280 0.165) 0.363 15.002 ( 0.162 0.280 0.165) 0.363 17.328 ( -0.000 -0.000 2.631) 2.631 17.349 ( -0.135 -0.234 -0.081) 0.282 17.349 ( 0.135 0.234 -0.081) 0.282 17.434 ( -0.000 -0.000 -2.502) 2.502 18.530 ( -0.119 -0.207 0.028) 0.241 18.530 ( 0.119 0.207 0.028) 0.241 ======================= Grid point 1029 (112/148) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.423 ( 0.000 -0.000 -5.811) 5.811 0.423 ( 0.000 -0.000 -5.811) 5.811 0.423 ( 0.000 -0.000 5.812) 5.812 0.423 ( 0.000 0.000 5.812) 5.812 0.613 ( 0.000 0.000 -8.582) 8.582 0.613 ( 0.000 0.000 8.582) 8.582 14.918 ( 0.000 0.000 -1.561) 1.561 14.918 ( 0.000 0.000 1.561) 1.561 16.016 ( 0.000 0.000 -0.725) 0.725 16.016 ( -0.000 -0.000 -0.725) 0.725 16.016 ( -0.000 0.000 0.725) 0.725 16.016 ( 0.000 0.000 0.725) 0.725 16.931 ( 0.000 -0.000 -1.459) 1.459 16.931 ( -0.000 0.000 -1.459) 1.459 16.931 ( 0.000 0.000 1.459) 1.459 16.931 ( -0.000 0.000 1.459) 1.459 17.403 ( 0.000 -0.000 -2.290) 2.290 17.403 ( -0.000 -0.000 2.290) 2.290 ======================= Grid point 1031 (113/148) ======================= q-point: ( 0.06 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( 6.552 3.783 -6.958) 10.279 0.684 ( 6.552 3.783 6.958) 10.279 0.821 ( 25.951 14.983 -2.918) 30.107 0.821 ( 25.951 14.983 2.919) 30.107 1.333 ( 50.207 28.987 -1.697) 57.999 1.333 ( 50.207 28.987 1.697) 57.999 14.980 ( 5.703 3.293 -1.875) 6.847 14.980 ( 5.703 3.293 1.875) 6.847 16.037 ( 1.769 1.021 -0.813) 2.198 16.037 ( 1.769 1.021 0.813) 2.198 16.051 ( 1.829 1.056 -0.536) 2.179 16.051 ( 1.829 1.056 0.536) 2.179 16.897 ( -2.747 -1.586 -1.455) 3.490 16.897 ( -2.747 -1.586 1.455) 3.490 17.141 ( 0.481 0.278 -2.582) 2.641 17.141 ( 0.481 0.278 2.583) 2.642 17.647 ( 24.295 14.027 -11.811) 30.439 17.647 ( 24.295 14.027 11.811) 30.438 ======================= Grid point 1033 (114/148) ======================= q-point: ( 0.11 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( 13.094 7.560 -3.893) 15.612 0.918 ( 13.094 7.560 3.893) 15.612 1.507 ( 31.132 17.974 -1.504) 35.979 1.507 ( 31.132 17.974 1.505) 35.979 2.552 ( 51.872 29.949 -0.541) 59.899 2.552 ( 51.872 29.948 0.541) 59.899 15.184 ( 10.818 6.246 -2.558) 12.751 15.184 ( 10.818 6.246 2.558) 12.751 16.071 ( -0.748 -0.432 -0.844) 1.207 16.071 ( -0.748 -0.432 0.844) 1.208 16.097 ( 3.085 1.781 -1.031) 3.708 16.097 ( 3.085 1.781 1.031) 3.708 16.807 ( -4.655 -2.687 -1.415) 5.558 16.807 ( -4.655 -2.687 1.415) 5.558 17.004 ( -8.788 -5.074 -4.790) 11.221 17.004 ( -8.788 -5.074 4.790) 11.221 18.140 ( 13.780 7.956 -14.482) 21.515 18.140 ( 13.780 7.956 14.482) 21.515 ======================= Grid point 1035 (115/148) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.297 ( 18.649 10.767 -1.706) 21.602 1.297 ( 18.649 10.767 1.706) 21.602 2.284 ( 34.165 19.725 -0.986) 39.463 2.284 ( 34.165 19.725 0.986) 39.463 3.777 ( 51.181 29.549 -0.029) 59.098 3.777 ( 51.181 29.549 0.029) 59.098 15.425 ( 6.191 3.574 -2.998) 7.752 15.425 ( 6.191 3.574 2.999) 7.752 16.009 ( -2.637 -1.522 -0.902) 3.175 16.009 ( -2.637 -1.522 0.902) 3.175 16.170 ( 2.535 1.464 -1.339) 3.219 16.170 ( 2.535 1.464 1.339) 3.219 16.695 ( -4.142 -2.391 -1.266) 4.947 16.695 ( -4.142 -2.391 1.266) 4.947 16.807 ( -6.440 -3.718 -4.630) 8.760 16.807 ( -6.440 -3.718 4.630) 8.760 18.319 ( 2.416 1.395 -9.291) 9.701 18.319 ( 2.416 1.395 9.291) 9.701 ======================= Grid point 1037 (116/148) ======================= q-point: ( 0.22 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.793 ( 22.926 13.237 -1.512) 26.516 1.793 ( 22.926 13.237 1.512) 26.516 3.115 ( 35.585 20.545 -0.788) 41.098 3.115 ( 35.585 20.545 0.788) 41.097 4.967 ( 48.819 28.185 -0.300) 56.372 4.967 ( 48.819 28.185 0.300) 56.372 15.256 ( -19.827 -11.447 -2.579) 23.039 15.256 ( -19.828 -11.447 2.579) 23.040 16.126 ( 11.608 6.702 -1.138) 13.452 16.126 ( 11.608 6.702 1.138) 13.452 16.178 ( -2.522 -1.456 -1.634) 3.339 16.178 ( -2.522 -1.456 1.634) 3.339 16.653 ( 1.307 0.755 -1.083) 1.858 16.653 ( 1.308 0.755 1.083) 1.858 16.732 ( 0.229 0.132 -3.517) 3.527 16.732 ( 0.229 0.132 3.517) 3.527 18.294 ( -3.851 -2.224 -5.234) 6.868 18.294 ( -3.851 -2.224 5.234) 6.868 ======================= Grid point 1039 (117/148) ======================= q-point: ( 0.28 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.372 ( 25.618 14.791 -2.061) 29.653 2.372 ( 25.618 14.791 2.061) 29.653 3.952 ( 34.521 19.931 -0.653) 39.866 3.952 ( 34.521 19.931 0.653) 39.866 6.076 ( 44.296 25.574 -0.411) 51.150 6.076 ( 44.296 25.574 0.411) 51.150 14.639 ( -30.148 -17.406 -2.393) 34.894 14.639 ( -30.148 -17.406 2.393) 34.894 16.061 ( -6.556 -3.785 -1.629) 7.744 16.061 ( -6.556 -3.785 1.629) 7.744 16.391 ( 8.422 4.862 -1.065) 9.783 16.391 ( 8.422 4.862 1.065) 9.783 16.747 ( 5.855 3.380 -1.230) 6.872 16.747 ( 5.855 3.380 1.230) 6.872 16.835 ( 8.899 5.138 -2.954) 10.692 16.835 ( 8.899 5.138 2.954) 10.692 18.159 ( -7.170 -4.140 -2.775) 8.732 18.159 ( -7.170 -4.140 2.775) 8.732 ======================= Grid point 1041 (118/148) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.989 ( 25.870 14.936 -2.239) 29.956 2.989 ( 25.870 14.936 2.239) 29.956 4.727 ( 30.291 17.489 -0.483) 34.981 4.727 ( 30.291 17.489 0.483) 34.981 7.048 ( 37.233 21.496 -0.439) 42.995 7.048 ( 37.233 21.496 0.439) 42.995 13.885 ( -32.438 -18.728 -2.175) 37.519 13.885 ( -32.438 -18.728 2.175) 37.519 15.896 ( -6.926 -3.999 -1.498) 8.137 15.896 ( -6.926 -3.999 1.498) 8.137 16.518 ( 3.381 1.952 -1.245) 4.098 16.518 ( 3.381 1.952 1.245) 4.098 16.900 ( 6.591 3.806 -1.452) 7.748 16.900 ( 6.591 3.806 1.452) 7.748 17.115 ( 13.064 7.543 -2.562) 15.301 17.115 ( 13.064 7.543 2.562) 15.301 17.972 ( -8.258 -4.768 -1.481) 9.650 17.972 ( -8.258 -4.768 1.481) 9.650 ======================= Grid point 1043 (119/148) ======================= q-point: ( 0.39 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.569 ( 22.243 12.842 -2.001) 25.762 3.569 ( 22.243 12.842 2.001) 25.762 5.362 ( 22.705 13.109 -0.291) 26.219 5.362 ( 22.705 13.109 0.291) 26.219 7.821 ( 27.489 15.871 -0.440) 31.745 7.821 ( 27.489 15.871 0.440) 31.745 13.149 ( -28.554 -16.486 -1.826) 33.022 13.149 ( -28.554 -16.486 1.827) 33.022 15.746 ( -5.532 -3.194 -1.374) 6.534 15.746 ( -5.532 -3.194 1.374) 6.534 16.583 ( 2.282 1.318 -1.179) 2.887 16.583 ( 2.282 1.318 1.179) 2.887 17.045 ( 5.356 3.092 -1.630) 6.395 17.045 ( 5.356 3.092 1.630) 6.395 17.401 ( 10.483 6.053 -1.924) 12.257 17.401 ( 10.483 6.053 1.924) 12.257 17.783 ( -7.283 -4.205 -0.995) 8.469 17.783 ( -7.283 -4.205 0.995) 8.469 ======================= Grid point 1045 (120/148) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.002 ( 13.357 7.712 -1.510) 15.497 4.002 ( 13.357 7.712 1.510) 15.497 5.781 ( 12.214 7.052 -0.135) 14.104 5.781 ( 12.214 7.052 0.136) 14.104 8.330 ( 14.974 8.645 -0.446) 17.296 8.330 ( 14.974 8.645 0.446) 17.296 12.588 ( -17.463 -10.082 -1.410) 20.214 12.588 ( -17.463 -10.082 1.410) 20.214 15.642 ( -3.068 -1.772 -1.291) 3.771 15.642 ( -3.068 -1.772 1.291) 3.771 16.628 ( 1.463 0.845 -0.748) 1.848 16.628 ( 1.463 0.845 0.749) 1.848 17.145 ( 2.968 1.713 -1.744) 3.845 17.145 ( 2.968 1.713 1.744) 3.845 17.589 ( 4.208 2.429 -1.564) 5.105 17.589 ( 4.208 2.430 1.564) 5.105 17.647 ( -2.965 -1.712 -2.061) 3.996 17.647 ( -2.965 -1.712 2.062) 3.996 ======================= Grid point 1047 (121/148) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.166 ( 0.000 0.000 -1.194) 1.194 4.166 ( 0.000 0.000 1.194) 1.194 5.928 ( 0.000 0.000 -0.075) 0.075 5.928 ( 0.000 0.000 0.075) 0.075 8.511 ( 0.000 0.000 -0.452) 0.452 8.511 ( 0.000 0.000 0.452) 0.452 12.373 ( 0.000 0.000 -1.176) 1.176 12.373 ( 0.000 0.000 1.176) 1.176 15.605 ( 0.000 0.000 -1.261) 1.261 15.605 ( 0.000 0.000 1.261) 1.261 16.647 ( 0.000 0.000 -0.139) 0.139 16.647 ( 0.000 0.000 0.139) 0.139 17.181 ( 0.000 0.000 -1.783) 1.783 17.181 ( 0.000 0.000 1.783) 1.783 17.579 ( 0.000 0.000 -0.120) 0.120 17.579 ( 0.000 0.000 0.120) 0.120 17.670 ( 0.000 0.000 -1.542) 1.542 17.670 ( 0.000 0.000 1.542) 1.542 ======================= Grid point 1069 (122/148) ======================= q-point: ( 0.06 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( 6.173 10.692 -4.484) 13.135 0.818 ( 6.173 10.692 4.484) 13.135 1.325 ( 17.413 30.161 -1.469) 34.857 1.325 ( 17.413 30.161 1.469) 34.857 2.223 ( 29.983 51.932 -0.797) 59.971 2.223 ( 29.983 51.932 0.797) 59.971 15.119 ( 5.822 10.084 -2.385) 11.886 15.119 ( 5.822 10.084 2.385) 11.886 16.027 ( -1.093 -1.893 -0.202) 2.196 16.027 ( -1.093 -1.894 0.202) 2.196 16.124 ( 2.993 5.184 -0.459) 6.004 16.124 ( 2.993 5.184 0.459) 6.004 16.834 ( -2.645 -4.582 -1.306) 5.449 16.834 ( -2.645 -4.582 1.306) 5.449 17.056 ( -4.645 -8.046 -4.607) 10.371 17.056 ( -4.645 -8.046 4.607) 10.371 18.039 ( 10.367 17.956 -15.426) 25.843 18.039 ( 10.367 17.956 15.426) 25.843 ======================= Grid point 1071 (123/148) ======================= q-point: ( 0.11 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( 13.734 12.856 -2.097) 18.928 1.120 ( 13.734 12.856 2.097) 18.928 2.009 ( 24.595 29.339 -0.907) 38.295 2.009 ( 24.595 29.339 0.907) 38.295 3.349 ( 38.969 45.442 -0.186) 59.863 3.349 ( 38.969 45.442 0.186) 59.863 15.371 ( 8.392 11.762 -2.830) 14.724 15.371 ( 8.392 11.762 2.831) 14.724 15.949 ( -1.654 -8.731 -0.235) 8.889 15.949 ( -1.654 -8.731 0.235) 8.889 16.242 ( 1.227 9.207 -0.657) 9.312 16.242 ( 1.228 9.207 0.657) 9.312 16.715 ( -3.805 -6.577 -1.154) 7.685 16.715 ( -3.805 -6.577 1.154) 7.685 16.860 ( -6.338 -8.278 -4.822) 11.487 16.860 ( -6.338 -8.277 4.822) 11.486 18.288 ( 4.316 5.272 -11.090) 13.016 18.288 ( 4.316 5.272 11.090) 13.016 ======================= Grid point 1073 (124/148) ======================= q-point: ( 0.17 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( 19.134 15.046 -1.013) 24.363 1.558 ( 19.134 15.046 1.013) 24.363 2.788 ( 29.083 28.602 -0.690) 40.797 2.788 ( 29.083 28.602 0.691) 40.797 4.510 ( 41.296 40.476 -0.180) 57.825 4.510 ( 41.296 40.476 0.180) 57.825 15.470 ( -12.105 -1.724 -2.420) 12.464 15.470 ( -12.105 -1.725 2.420) 12.465 15.910 ( 11.219 -2.842 -0.919) 11.609 15.910 ( 11.219 -2.841 0.919) 11.610 16.307 ( -5.244 7.179 -0.968) 8.943 16.307 ( -5.244 7.179 0.968) 8.943 16.620 ( 1.144 -3.641 -1.038) 3.955 16.620 ( 1.144 -3.641 1.038) 3.955 16.715 ( -1.022 -4.754 -3.832) 6.191 16.715 ( -1.022 -4.753 3.832) 6.191 18.328 ( -1.652 -0.755 -6.565) 6.811 18.328 ( -1.652 -0.755 6.565) 6.811 ======================= Grid point 1075 (125/148) ======================= q-point: ( 0.22 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.098 ( 22.890 16.575 -1.610) 28.307 2.098 ( 22.890 16.575 1.610) 28.307 3.614 ( 30.687 27.573 -0.605) 41.259 3.614 ( 30.687 27.573 0.605) 41.259 5.629 ( 40.209 35.189 -0.360) 53.434 5.629 ( 40.209 35.189 0.360) 53.434 15.000 ( -27.241 -13.176 -2.155) 30.336 15.000 ( -27.241 -13.176 2.155) 30.336 16.096 ( 0.886 -2.594 -0.733) 2.838 16.096 ( 0.885 -2.594 0.733) 2.838 16.275 ( 4.833 1.647 -0.534) 5.134 16.275 ( 4.833 1.647 0.534) 5.134 16.664 ( 6.030 0.531 -1.282) 6.187 16.664 ( 6.030 0.531 1.282) 6.187 16.768 ( 5.185 5.283 -0.974) 7.466 16.768 ( 5.185 5.283 0.974) 7.466 18.236 ( -5.689 -3.374 -3.527) 7.496 18.236 ( -5.689 -3.374 3.527) 7.496 ======================= Grid point 1077 (126/148) ======================= q-point: ( 0.28 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.698 ( 24.740 16.831 -2.046) 29.993 2.698 ( 24.741 16.831 2.046) 29.993 4.422 ( 28.794 25.590 -0.499) 38.525 4.422 ( 28.794 25.590 0.499) 38.525 6.643 ( 36.359 28.649 -0.427) 46.291 6.643 ( 36.359 28.649 0.427) 46.291 14.310 ( -33.237 -14.200 -2.145) 36.207 14.310 ( -33.237 -14.200 2.145) 36.207 15.944 ( -6.409 -8.285 -1.335) 10.559 15.944 ( -6.409 -8.285 1.335) 10.559 16.424 ( 7.255 -0.287 -0.762) 7.300 16.424 ( 7.255 -0.287 0.762) 7.301 16.864 ( 10.229 5.887 -0.785) 11.828 16.864 ( 10.229 5.887 0.785) 11.828 16.949 ( 8.002 7.102 -1.200) 10.766 16.949 ( 8.002 7.102 1.201) 10.766 18.074 ( -7.887 -3.829 -1.751) 8.941 18.074 ( -7.887 -3.829 1.751) 8.941 ======================= Grid point 1079 (127/148) ======================= q-point: ( 0.33 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.300 ( 23.640 15.097 -2.033) 28.123 3.300 ( 23.640 15.097 2.033) 28.123 5.136 ( 23.112 22.110 -0.343) 31.986 5.136 ( 23.112 22.110 0.343) 31.986 7.490 ( 29.872 20.697 -0.437) 36.345 7.490 ( 29.872 20.697 0.438) 36.345 13.571 ( -33.835 -11.281 -1.923) 35.718 13.571 ( -33.835 -11.281 1.923) 35.718 15.749 ( -4.079 -10.683 -1.243) 11.503 15.749 ( -4.079 -10.683 1.243) 11.503 16.536 ( 5.171 1.350 -0.802) 5.404 16.536 ( 5.171 1.350 0.802) 5.404 17.050 ( 2.186 8.972 -1.265) 9.320 17.050 ( 2.186 8.972 1.265) 9.320 17.208 ( 14.398 1.483 -2.298) 14.656 17.208 ( 14.398 1.483 2.298) 14.656 17.895 ( -8.316 -2.045 -0.830) 8.604 17.895 ( -8.316 -2.045 0.831) 8.604 ======================= Grid point 1081 (128/148) ======================= q-point: ( 0.39 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.813 ( 18.031 10.654 -1.665) 21.010 3.813 ( 18.031 10.654 1.666) 21.010 5.672 ( 13.957 16.886 -0.180) 21.908 5.672 ( 13.957 16.886 0.180) 21.908 8.111 ( 20.653 11.719 -0.432) 23.750 8.111 ( 20.653 11.719 0.432) 23.750 12.925 ( -27.984 -4.754 -1.553) 28.428 12.925 ( -27.984 -4.754 1.553) 28.428 15.593 ( -0.451 -11.447 -1.150) 11.514 15.593 ( -0.451 -11.447 1.150) 11.514 16.639 ( 2.755 4.726 -0.665) 5.511 16.639 ( 2.755 4.726 0.666) 5.511 17.135 ( -0.039 4.065 -1.365) 4.288 17.135 ( -0.038 4.065 1.365) 4.288 17.443 ( 11.805 -2.215 -1.872) 12.156 17.443 ( 11.804 -2.215 1.872) 12.156 17.755 ( -7.323 2.529 -0.358) 7.755 17.755 ( -7.323 2.529 0.358) 7.755 ======================= Grid point 1083 (129/148) ======================= q-point: ( 0.44 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.118 ( 7.138 3.518 -1.199) 8.047 4.118 ( 7.138 3.518 1.199) 8.047 5.960 ( 2.381 10.233 -0.076) 10.506 5.960 ( 2.381 10.233 0.076) 10.506 8.446 ( 8.362 2.373 -0.431) 8.703 8.446 ( 8.362 2.373 0.431) 8.703 12.534 ( -14.721 5.025 -1.189) 15.600 12.534 ( -14.721 5.025 1.189) 15.600 15.506 ( 3.623 -10.638 -1.097) 11.292 15.506 ( 3.623 -10.638 1.097) 11.292 16.716 ( -1.485 7.142 -0.270) 7.300 16.716 ( -1.485 7.142 0.270) 7.300 17.145 ( 0.690 -1.939 -1.276) 2.422 17.145 ( 0.690 -1.939 1.276) 2.422 17.571 ( 7.070 -5.859 -1.580) 9.317 17.571 ( 7.070 -5.859 1.580) 9.317 17.691 ( -5.947 7.562 -0.131) 9.621 17.691 ( -5.947 7.562 0.132) 9.621 ======================= Grid point 1107 (130/148) ======================= q-point: ( 0.11 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( 11.455 19.841 -0.434) 22.914 1.457 ( 11.455 19.841 0.434) 22.914 2.676 ( 20.270 35.109 -0.517) 40.544 2.676 ( 20.270 35.109 0.517) 40.544 4.349 ( 29.210 50.593 -0.098) 58.420 4.349 ( 29.210 50.593 0.098) 58.420 15.632 ( 3.819 6.615 -2.187) 7.945 15.632 ( 3.819 6.615 2.187) 7.945 15.727 ( -3.918 -6.786 -0.543) 7.855 15.727 ( -3.918 -6.786 0.543) 7.854 16.440 ( 3.846 6.662 -0.574) 7.714 16.440 ( 3.846 6.662 0.574) 7.714 16.549 ( -3.519 -6.096 -0.535) 7.059 16.549 ( -3.519 -6.096 0.535) 7.059 16.696 ( -3.978 -6.889 -3.935) 8.875 16.696 ( -3.978 -6.889 3.935) 8.875 18.338 ( -0.167 -0.290 -7.074) 7.082 18.338 ( -0.167 -0.290 7.074) 7.082 ======================= Grid point 1109 (131/148) ======================= q-point: ( 0.17 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.923 ( 17.268 20.408 -0.823) 26.746 1.923 ( 17.268 20.408 0.823) 26.746 3.435 ( 24.714 33.981 -0.396) 42.019 3.435 ( 24.714 33.981 0.396) 42.019 5.388 ( 32.216 43.848 -0.292) 54.412 5.388 ( 32.216 43.848 0.292) 54.412 15.291 ( -19.231 -14.550 -1.077) 24.140 15.291 ( -19.231 -14.550 1.078) 24.140 15.978 ( 11.401 7.963 -2.469) 14.124 15.978 ( 11.401 7.963 2.470) 14.124 16.284 ( -7.411 -9.485 -0.896) 12.070 16.284 ( -7.411 -9.485 0.896) 12.070 16.588 ( 0.504 -2.968 -2.522) 3.928 16.588 ( 0.504 -2.968 2.522) 3.928 16.727 ( 7.679 9.846 -0.772) 12.510 16.727 ( 7.679 9.846 0.772) 12.510 18.284 ( -3.428 -3.387 -3.935) 6.222 18.284 ( -3.428 -3.387 3.935) 6.222 ======================= Grid point 1111 (132/148) ======================= q-point: ( 0.22 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.475 ( 20.924 20.022 -1.511) 29.000 2.475 ( 20.925 20.022 1.511) 29.000 4.232 ( 25.900 32.244 -0.367) 41.359 4.232 ( 25.900 32.244 0.367) 41.359 6.367 ( 31.298 35.684 -0.397) 47.467 6.367 ( 31.298 35.684 0.397) 47.467 14.725 ( -27.459 -13.345 -1.622) 30.573 14.725 ( -27.459 -13.345 1.622) 30.573 15.976 ( -8.343 -10.485 -0.869) 13.427 15.976 ( -8.343 -10.485 0.869) 13.427 16.281 ( 9.346 1.593 -1.244) 9.562 16.281 ( 9.346 1.593 1.244) 9.562 16.657 ( 10.202 -1.222 -2.253) 10.519 16.657 ( 10.202 -1.222 2.253) 10.519 16.968 ( 5.619 12.695 -0.957) 13.916 16.968 ( 5.619 12.695 0.957) 13.916 18.161 ( -5.878 -3.711 -1.856) 7.195 18.161 ( -5.878 -3.711 1.856) 7.195 ======================= Grid point 1113 (133/148) ======================= q-point: ( 0.28 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.058 ( 22.003 18.054 -1.741) 28.515 3.058 ( 22.003 18.054 1.741) 28.515 4.991 ( 23.016 29.482 -0.299) 37.403 4.991 ( 23.016 29.482 0.299) 37.403 7.212 ( 27.606 25.873 -0.432) 37.838 7.212 ( 27.606 25.873 0.432) 37.838 14.072 ( -32.283 -8.571 -1.733) 33.447 14.072 ( -32.283 -8.571 1.733) 33.447 15.708 ( -6.420 -14.254 -1.038) 15.668 15.708 ( -6.420 -14.254 1.038) 15.668 16.440 ( 7.079 2.064 -0.473) 7.389 16.440 ( 7.079 2.064 0.474) 7.389 16.883 ( 15.639 -2.932 -2.466) 16.102 16.883 ( 15.639 -2.932 2.467) 16.102 17.169 ( 2.097 12.213 -1.074) 12.438 17.169 ( 2.096 12.213 1.074) 12.438 18.018 ( -6.805 -1.121 -0.639) 6.926 18.018 ( -6.805 -1.121 0.639) 6.926 ======================= Grid point 1115 (134/148) ======================= q-point: ( 0.33 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.599 ( 19.468 13.832 -1.581) 23.934 3.599 ( 19.468 13.832 1.581) 23.934 5.626 ( 15.842 25.279 -0.185) 29.833 5.626 ( 15.842 25.279 0.185) 29.833 7.865 ( 21.711 15.026 -0.420) 26.407 7.865 ( 21.711 15.026 0.420) 26.407 13.442 ( -31.874 -0.935 -1.537) 31.925 13.442 ( -31.874 -0.935 1.538) 31.925 15.473 ( -2.558 -15.413 -0.978) 15.654 15.473 ( -2.558 -15.413 0.978) 15.654 16.593 ( 6.961 3.422 -0.351) 7.764 16.593 ( 6.961 3.422 0.351) 7.764 17.098 ( 12.452 -6.280 -2.002) 14.089 17.098 ( 12.452 -6.280 2.002) 14.089 17.282 ( -0.241 7.259 -0.869) 7.315 17.282 ( -0.241 7.259 0.869) 7.315 17.918 ( -6.073 4.805 -0.087) 7.744 17.918 ( -6.073 4.805 0.087) 7.744 ======================= Grid point 1117 (135/148) ======================= q-point: ( 0.39 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.998 ( 12.107 7.199 -1.163) 14.134 3.998 ( 12.107 7.199 1.163) 14.134 6.048 ( 5.172 19.474 -0.075) 20.149 6.048 ( 5.172 19.474 0.075) 20.149 8.281 ( 13.493 4.451 -0.387) 14.214 8.281 ( 13.493 4.451 0.387) 14.214 12.968 ( -24.712 9.024 -1.185) 26.335 12.968 ( -24.712 9.024 1.185) 26.335 15.312 ( 2.266 -14.828 -0.875) 15.025 15.312 ( 2.266 -14.828 0.876) 15.025 16.750 ( 5.768 4.230 -0.283) 7.158 16.750 ( 5.768 4.230 0.283) 7.158 17.149 ( -0.176 -4.007 -0.611) 4.057 17.149 ( -0.176 -4.007 0.611) 4.057 17.353 ( 6.238 -3.608 -0.394) 7.217 17.353 ( 6.238 -3.608 0.394) 7.217 17.896 ( -5.801 10.292 -0.364) 11.820 17.896 ( -5.801 10.292 0.365) 11.820 ======================= Grid point 1119 (136/148) ======================= q-point: ( 0.44 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.147 ( 0.338 -0.585 -0.870) 1.101 4.147 ( 0.338 -0.585 0.870) 1.101 6.195 ( -7.220 12.505 -0.026) 14.439 6.195 ( -7.220 12.505 0.026) 14.439 8.425 ( 2.436 -4.219 -0.371) 4.885 8.425 ( 2.436 -4.219 0.371) 4.885 12.788 ( -11.093 19.214 -0.967) 22.207 12.788 ( -11.093 19.214 0.967) 22.207 15.256 ( 7.320 -12.678 -0.824) 14.663 15.256 ( 7.320 -12.678 0.824) 14.663 16.841 ( -0.816 1.413 -0.304) 1.660 16.841 ( -0.816 1.413 0.304) 1.660 17.102 ( 0.580 -1.004 -0.626) 1.317 17.102 ( 0.580 -1.004 0.626) 1.317 17.395 ( 5.133 -8.890 -0.654) 10.286 17.395 ( 5.133 -8.890 0.654) 10.286 17.901 ( -6.702 11.608 -0.473) 13.412 17.901 ( -6.702 11.608 0.473) 13.412 ======================= Grid point 1147 (137/148) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.388 ( 14.133 24.480 -1.137) 28.290 2.388 ( 14.134 24.480 1.137) 28.290 4.167 ( 21.202 36.723 -0.254) 42.405 4.167 ( 21.202 36.723 0.255) 42.405 6.271 ( 23.867 41.338 -0.378) 47.735 6.271 ( 23.867 41.338 0.378) 47.735 14.922 ( -11.975 -20.741 -1.035) 23.972 14.922 ( -11.975 -20.741 1.035) 23.972 16.016 ( -8.459 -14.651 -0.984) 16.947 16.016 ( -8.459 -14.651 0.984) 16.947 16.172 ( 5.209 9.023 -2.891) 10.813 16.172 ( 5.209 9.023 2.891) 10.813 16.553 ( 0.449 0.777 -1.613) 1.846 16.553 ( 0.449 0.777 1.613) 1.846 16.983 ( 7.661 13.270 -1.131) 15.364 16.983 ( 7.661 13.270 1.131) 15.364 18.196 ( -2.851 -4.938 -1.888) 6.006 18.196 ( -2.851 -4.938 1.888) 6.007 ======================= Grid point 1149 (138/148) ======================= q-point: ( 0.22 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.910 ( 17.193 22.046 -1.359) 27.991 2.910 ( 17.193 22.046 1.359) 27.991 4.921 ( 21.802 34.319 -0.210) 40.659 4.921 ( 21.802 34.319 0.210) 40.659 7.057 ( 22.209 30.671 -0.424) 37.870 7.057 ( 22.209 30.671 0.424) 37.870 14.458 ( -20.339 -12.551 -1.260) 23.933 14.458 ( -20.339 -12.551 1.260) 23.933 15.697 ( -9.227 -15.481 -1.022) 18.051 15.697 ( -9.227 -15.481 1.022) 18.051 16.332 ( 6.339 1.857 -2.153) 6.947 16.332 ( 6.339 1.857 2.153) 6.947 16.639 ( 7.953 0.664 -1.477) 8.116 16.639 ( 7.953 0.664 1.477) 8.116 17.236 ( 5.102 12.356 -1.242) 13.426 17.236 ( 5.102 12.356 1.242) 13.426 18.098 ( -3.605 -2.037 -0.528) 4.175 18.098 ( -3.605 -2.037 0.528) 4.175 ======================= Grid point 1151 (139/148) ======================= q-point: ( 0.28 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.428 ( 17.317 17.596 -1.331) 24.724 3.428 ( 17.317 17.596 1.331) 24.724 5.617 ( 17.894 31.000 -0.157) 35.794 5.617 ( 17.894 31.000 0.157) 35.794 7.674 ( 18.447 18.435 -0.419) 26.083 7.674 ( 18.447 18.435 0.419) 26.083 13.967 ( -25.895 -1.600 -1.302) 25.977 13.967 ( -25.895 -1.600 1.302) 25.977 15.390 ( -6.590 -16.002 -0.973) 17.333 15.390 ( -6.590 -16.002 0.973) 17.333 16.453 ( 8.742 -3.683 -1.381) 9.586 16.453 ( 8.742 -3.683 1.381) 9.586 16.813 ( 10.766 -1.040 -1.827) 10.969 16.813 ( 10.766 -1.040 1.827) 10.969 17.390 ( -0.273 8.403 -1.381) 8.520 17.390 ( -0.273 8.403 1.382) 8.520 18.049 ( -2.793 4.430 -0.203) 5.241 18.049 ( -2.793 4.430 0.203) 5.241 ======================= Grid point 1153 (140/148) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.858 ( 13.532 11.112 -1.044) 17.541 3.858 ( 13.533 11.112 1.044) 17.541 6.161 ( 9.170 26.531 -0.078) 28.071 6.161 ( 9.170 26.531 0.078) 28.071 8.086 ( 13.669 6.237 -0.363) 15.029 8.086 ( 13.669 6.237 0.363) 15.029 13.540 ( -26.183 10.473 -1.094) 28.221 13.540 ( -26.183 10.473 1.094) 28.221 15.150 ( -1.925 -15.364 -0.808) 15.505 15.150 ( -1.925 -15.364 0.808) 15.505 16.567 ( 11.749 -10.216 -1.155) 15.612 16.567 ( 11.749 -10.216 1.155) 15.612 16.979 ( 8.529 -0.487 -1.727) 8.715 16.979 ( 8.529 -0.487 1.727) 8.715 17.402 ( -4.690 3.974 -1.514) 6.331 17.402 ( -4.690 3.974 1.514) 6.331 18.083 ( -2.742 10.293 -0.448) 10.661 18.083 ( -2.742 10.293 0.448) 10.661 ======================= Grid point 1155 (141/148) ======================= q-point: ( 0.39 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.107 ( 5.343 3.569 -0.631) 6.456 4.107 ( 5.343 3.569 0.631) 6.456 6.462 ( -3.127 20.532 -0.018) 20.769 6.462 ( -3.127 20.532 0.018) 20.769 8.290 ( 7.670 -3.433 -0.295) 8.408 8.290 ( 7.670 -3.433 0.295) 8.408 13.286 ( -19.947 21.402 -0.779) 29.266 13.286 ( -19.947 21.402 0.779) 29.266 15.017 ( 3.835 -13.289 -0.624) 13.845 15.017 ( 3.835 -13.289 0.624) 13.845 16.645 ( 12.327 -17.051 -1.199) 21.074 16.645 ( 12.326 -17.050 1.199) 21.074 17.094 ( 2.608 2.583 -0.979) 3.799 17.094 ( 2.608 2.582 0.979) 3.799 17.344 ( -3.807 1.656 -1.246) 4.335 17.344 ( -3.807 1.656 1.246) 4.335 18.131 ( -5.068 11.653 -0.530) 12.718 18.131 ( -5.068 11.653 0.530) 12.718 ======================= Grid point 1185 (142/148) ======================= q-point: ( 0.22 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.362 ( 12.338 21.370 -1.178) 24.704 3.362 ( 12.338 21.370 1.178) 24.705 5.618 ( 19.030 32.962 -0.137) 38.061 5.618 ( 19.030 32.962 0.137) 38.061 7.602 ( 12.703 22.002 -0.420) 25.409 7.602 ( 12.703 22.002 0.420) 25.409 14.214 ( -6.455 -11.180 -1.063) 12.954 14.214 ( -6.455 -11.180 1.063) 12.954 15.372 ( -8.984 -15.560 -1.038) 17.997 15.372 ( -8.984 -15.560 1.038) 17.997 16.316 ( -1.815 -3.144 -2.503) 4.409 16.316 ( -1.815 -3.144 2.503) 4.409 16.722 ( 4.087 7.079 -0.939) 8.228 16.722 ( 4.087 7.079 0.939) 8.228 17.438 ( 3.802 6.586 -1.431) 7.738 17.438 ( 3.802 6.586 1.431) 7.738 18.098 ( 1.407 2.437 -0.239) 2.824 18.098 ( 1.407 2.437 0.240) 2.824 ======================= Grid point 1187 (143/148) ======================= q-point: ( 0.28 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.765 ( 11.414 14.839 -0.918) 18.743 3.765 ( 11.414 14.839 0.918) 18.743 6.245 ( 14.393 29.620 -0.086) 32.932 6.245 ( 14.392 29.620 0.086) 32.932 7.953 ( 9.124 8.556 -0.366) 12.513 7.953 ( 9.124 8.556 0.366) 12.513 14.006 ( -13.186 5.274 -0.905) 14.230 14.006 ( -13.186 5.274 0.905) 14.230 15.076 ( -6.680 -14.024 -0.901) 15.560 15.076 ( -6.680 -14.024 0.901) 15.560 16.239 ( 4.707 -15.389 -1.969) 16.213 16.239 ( 4.707 -15.389 1.970) 16.213 16.896 ( 6.197 7.685 -1.113) 9.935 16.896 ( 6.197 7.685 1.113) 9.934 17.498 ( -1.683 2.235 -1.656) 3.251 17.498 ( -1.683 2.235 1.656) 3.251 18.191 ( 1.767 8.562 -0.458) 8.755 18.191 ( 1.767 8.562 0.459) 8.755 ======================= Grid point 1189 (144/148) ======================= q-point: ( 0.33 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.049 ( 7.049 7.412 -0.542) 10.243 4.049 ( 7.049 7.412 0.542) 10.244 6.702 ( 3.874 25.829 -0.040) 26.118 6.702 ( 3.874 25.829 0.040) 26.118 8.116 ( 6.806 -3.330 -0.263) 7.581 8.116 ( 6.806 -3.330 0.263) 7.581 13.863 ( -17.573 20.598 -0.633) 27.083 13.863 ( -17.573 20.598 0.633) 27.083 14.865 ( -1.663 -11.914 -0.614) 12.045 14.865 ( -1.663 -11.914 0.614) 12.045 16.181 ( 12.021 -24.693 -1.405) 27.499 16.181 ( 12.021 -24.693 1.405) 27.499 17.078 ( 4.850 7.532 -1.155) 9.033 17.078 ( 4.850 7.532 1.155) 9.033 17.450 ( -4.668 0.834 -1.742) 5.052 17.450 ( -4.668 0.834 1.742) 5.052 18.300 ( -0.971 10.024 -0.454) 10.082 18.300 ( -0.971 10.024 0.454) 10.082 ======================= Grid point 1191 (145/148) ======================= q-point: ( 0.39 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.152 ( -0.605 1.047 -0.210) 1.227 4.152 ( -0.605 1.047 0.210) 1.227 6.876 ( -11.122 19.264 -0.033) 22.244 6.876 ( -11.122 19.264 0.033) 22.244 8.154 ( 5.332 -9.235 -0.185) 10.666 8.154 ( 5.332 -9.235 0.185) 10.666 13.812 ( -16.475 28.536 -0.373) 32.952 13.812 ( -16.475 28.536 0.373) 32.952 14.787 ( 5.058 -8.761 -0.368) 10.123 14.787 ( 5.058 -8.761 0.368) 10.123 16.161 ( 15.909 -27.555 -1.159) 31.839 16.161 ( 15.909 -27.555 1.160) 31.839 17.179 ( -2.307 3.996 -0.396) 4.631 17.179 ( -2.307 3.996 0.396) 4.631 17.394 ( -1.565 2.711 -1.506) 3.474 17.394 ( -1.565 2.711 1.506) 3.474 18.345 ( -4.964 8.597 -0.434) 9.936 18.345 ( -4.964 8.597 0.434) 9.936 ======================= Grid point 1225 (146/148) ======================= q-point: ( 0.28 0.28 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.022 ( 5.714 9.897 -0.537) 11.440 4.022 ( 5.714 9.897 0.537) 11.440 6.810 ( 14.224 24.637 -0.051) 28.448 6.810 ( 14.224 24.637 0.051) 28.448 8.028 ( -0.495 -0.857 -0.271) 1.026 8.028 ( -0.495 -0.857 0.271) 1.026 14.168 ( 5.645 9.777 -0.562) 11.303 14.168 ( 5.645 9.777 0.562) 11.303 14.829 ( -5.686 -9.849 -0.772) 11.399 14.829 ( -5.686 -9.849 0.772) 11.399 15.893 ( -9.735 -16.862 -1.588) 19.535 15.893 ( -9.735 -16.862 1.589) 19.535 17.074 ( 5.145 8.911 -1.158) 10.354 17.074 ( 5.145 8.911 1.158) 10.354 17.498 ( -1.044 -1.808 -1.833) 2.778 17.498 ( -1.044 -1.808 1.833) 2.778 18.362 ( 4.212 7.296 -0.400) 8.434 18.362 ( 4.212 7.296 0.400) 8.434 ======================= Grid point 1227 (147/148) ======================= q-point: ( 0.33 0.28 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.161 ( 1.942 3.576 -0.177) 4.073 4.161 ( 1.943 3.576 0.177) 4.073 7.209 ( 0.666 23.187 -0.028) 23.197 7.209 ( 0.666 23.187 0.028) 23.197 7.957 ( 2.075 -11.861 -0.145) 12.042 7.957 ( 2.075 -11.861 0.146) 12.042 14.360 ( -7.277 26.625 -0.261) 27.603 14.360 ( -7.277 26.625 0.261) 27.603 14.678 ( -2.084 -5.476 -0.461) 5.877 14.678 ( -2.084 -5.476 0.461) 5.877 15.613 ( 7.445 -29.783 -0.990) 30.715 15.613 ( 7.444 -29.783 0.990) 30.715 17.236 ( 2.583 7.236 -1.078) 7.758 17.236 ( 2.583 7.236 1.078) 7.758 17.439 ( -2.643 -1.977 -1.849) 3.783 17.439 ( -2.643 -1.977 1.850) 3.783 18.468 ( -0.221 5.880 -0.263) 5.890 18.468 ( -0.221 5.880 0.263) 5.890 ======================= Grid point 1263 (148/148) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.39e-05 3.39e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.198 ( -0.000 -0.000 -0.000) 0.000 4.198 ( -0.000 -0.000 0.000) 0.000 7.639 ( -0.006 -0.011 0.000) 0.013 7.639 ( 0.006 0.011 0.000) 0.012 7.643 ( 0.006 0.011 -0.101) 0.102 7.643 ( -0.006 -0.011 0.101) 0.102 14.587 ( -0.000 -0.000 0.000) 0.000 14.587 ( -0.000 -0.000 0.000) 0.000 14.972 ( -0.000 -0.000 -1.057) 1.057 14.972 ( 0.000 0.000 1.057) 1.057 15.003 ( -0.000 -0.000 0.000) 0.000 15.003 ( 0.000 0.000 0.000) 0.000 17.348 ( -0.000 -0.000 -0.000) 0.000 17.348 ( 0.000 0.000 0.000) 0.000 17.381 ( 0.000 0.000 -2.961) 2.961 17.381 ( -0.000 -0.000 2.961) 2.961 18.530 ( -0.000 -0.000 0.000) 0.000 18.530 ( -0.000 -0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/34992 10.0 433.237 433.237 11.056 -0.000 0.000 -0.000 3/34992 20.0 578.300 578.300 5.542 -0.000 0.000 -0.000 3/34992 30.0 740.209 740.209 3.922 -0.000 0.000 -0.000 3/34992 40.0 865.554 865.554 3.189 -0.000 0.000 -0.000 3/34992 50.0 930.686 930.686 2.730 -0.000 0.000 -0.000 3/34992 60.0 949.323 949.323 2.390 -0.000 0.000 -0.000 3/34992 70.0 937.760 937.760 2.122 -0.000 0.000 -0.000 3/34992 80.0 907.220 907.220 1.905 -0.000 0.000 -0.000 3/34992 90.0 865.127 865.127 1.725 -0.000 0.000 -0.000 3/34992 100.0 816.727 816.727 1.575 -0.000 0.000 -0.000 3/34992 110.0 765.835 765.835 1.449 -0.000 0.000 -0.000 3/34992 120.0 715.149 715.149 1.341 -0.000 0.000 -0.000 3/34992 130.0 666.446 666.446 1.249 -0.000 0.000 -0.000 3/34992 140.0 620.773 620.773 1.171 -0.000 0.000 -0.000 3/34992 150.0 578.642 578.642 1.103 -0.000 0.000 -0.000 3/34992 160.0 540.196 540.196 1.044 -0.000 0.000 -0.000 3/34992 170.0 505.345 505.345 0.993 -0.000 0.000 -0.000 3/34992 180.0 473.871 473.871 0.948 -0.000 0.000 -0.000 3/34992 190.0 445.487 445.487 0.908 -0.000 0.000 -0.000 3/34992 200.0 419.892 419.892 0.873 -0.000 0.000 -0.000 3/34992 210.0 396.784 396.784 0.841 -0.000 0.000 -0.000 3/34992 220.0 375.884 375.884 0.811 -0.000 0.000 -0.000 3/34992 230.0 356.936 356.936 0.785 -0.000 0.000 -0.000 3/34992 240.0 339.714 339.714 0.761 -0.000 0.000 -0.000 3/34992 250.0 324.016 324.016 0.738 -0.000 0.000 -0.000 3/34992 260.0 309.666 309.666 0.717 -0.000 0.000 -0.000 3/34992 270.0 296.510 296.510 0.698 -0.000 0.000 -0.000 3/34992 280.0 284.414 284.414 0.679 -0.000 0.000 -0.000 3/34992 290.0 273.262 273.262 0.662 -0.000 0.000 -0.000 3/34992 300.0 262.952 262.952 0.646 -0.000 0.000 -0.000 3/34992 310.0 253.396 253.396 0.631 -0.000 0.000 -0.000 3/34992 320.0 244.517 244.517 0.616 -0.000 0.000 -0.000 3/34992 330.0 236.246 236.246 0.602 -0.000 0.000 -0.000 3/34992 340.0 228.525 228.525 0.589 -0.000 0.000 -0.000 3/34992 350.0 221.301 221.301 0.576 -0.000 0.000 -0.000 3/34992 360.0 214.528 214.528 0.564 -0.000 0.000 -0.000 3/34992 370.0 208.167 208.167 0.552 -0.000 0.000 -0.000 3/34992 380.0 202.179 202.179 0.541 -0.000 0.000 -0.000 3/34992 390.0 196.535 196.535 0.530 -0.000 0.000 -0.000 3/34992 400.0 191.204 191.204 0.520 -0.000 0.000 -0.000 3/34992 410.0 186.162 186.162 0.510 -0.000 0.000 -0.000 3/34992 420.0 181.386 181.386 0.501 -0.000 0.000 -0.000 3/34992 430.0 176.854 176.854 0.491 -0.000 0.000 -0.000 3/34992 440.0 172.550 172.550 0.483 -0.000 0.000 -0.000 3/34992 450.0 168.455 168.455 0.474 -0.000 0.000 -0.000 3/34992 460.0 164.554 164.554 0.466 -0.000 0.000 -0.000 3/34992 470.0 160.835 160.835 0.458 -0.000 0.000 -0.000 3/34992 480.0 157.285 157.285 0.450 -0.000 0.000 -0.000 3/34992 490.0 153.891 153.891 0.442 -0.000 0.000 -0.000 3/34992 500.0 150.645 150.645 0.435 -0.000 0.000 -0.000 3/34992 510.0 147.536 147.536 0.428 -0.000 0.000 -0.000 3/34992 520.0 144.556 144.556 0.421 -0.000 0.000 -0.000 3/34992 530.0 141.696 141.696 0.415 -0.000 0.000 -0.000 3/34992 540.0 138.951 138.951 0.408 -0.000 0.000 -0.000 3/34992 550.0 136.312 136.312 0.402 -0.000 0.000 -0.000 3/34992 560.0 133.773 133.773 0.396 -0.000 0.000 -0.000 3/34992 570.0 131.330 131.330 0.390 -0.000 0.000 -0.000 3/34992 580.0 128.976 128.976 0.384 -0.000 0.000 -0.000 3/34992 590.0 126.707 126.707 0.379 -0.000 0.000 -0.000 3/34992 600.0 124.519 124.519 0.373 -0.000 0.000 -0.000 3/34992 610.0 122.406 122.406 0.368 -0.000 0.000 -0.000 3/34992 620.0 120.365 120.365 0.363 -0.000 0.000 -0.000 3/34992 630.0 118.392 118.392 0.358 -0.000 0.000 -0.000 3/34992 640.0 116.484 116.484 0.353 -0.000 0.000 -0.000 3/34992 650.0 114.638 114.638 0.348 -0.000 0.000 -0.000 3/34992 660.0 112.851 112.851 0.344 -0.000 0.000 -0.000 3/34992 670.0 111.120 111.120 0.339 -0.000 0.000 -0.000 3/34992 680.0 109.441 109.441 0.335 -0.000 0.000 -0.000 3/34992 690.0 107.814 107.814 0.331 -0.000 0.000 -0.000 3/34992 700.0 106.235 106.235 0.326 -0.000 0.000 -0.000 3/34992 710.0 104.703 104.703 0.322 -0.000 0.000 -0.000 3/34992 720.0 103.215 103.215 0.318 -0.000 0.000 -0.000 3/34992 730.0 101.769 101.769 0.314 -0.000 0.000 -0.000 3/34992 740.0 100.364 100.364 0.311 -0.000 0.000 -0.000 3/34992 750.0 98.998 98.998 0.307 -0.000 0.000 -0.000 3/34992 760.0 97.669 97.669 0.303 -0.000 0.000 -0.000 3/34992 770.0 96.376 96.376 0.300 -0.000 0.000 -0.000 3/34992 780.0 95.117 95.117 0.296 -0.000 0.000 -0.000 3/34992 790.0 93.892 93.892 0.293 -0.000 0.000 -0.000 3/34992 800.0 92.697 92.697 0.290 -0.000 0.000 -0.000 3/34992 810.0 91.534 91.534 0.287 -0.000 0.000 -0.000 3/34992 820.0 90.399 90.399 0.283 -0.000 0.000 -0.000 3/34992 830.0 89.293 89.293 0.280 -0.000 0.000 -0.000 3/34992 840.0 88.213 88.213 0.277 -0.000 0.000 -0.000 3/34992 850.0 87.160 87.160 0.274 -0.000 0.000 -0.000 3/34992 860.0 86.132 86.132 0.271 -0.000 0.000 -0.000 3/34992 870.0 85.129 85.129 0.269 -0.000 0.000 -0.000 3/34992 880.0 84.148 84.148 0.266 -0.000 0.000 -0.000 3/34992 890.0 83.191 83.191 0.263 -0.000 0.000 -0.000 3/34992 900.0 82.255 82.255 0.260 -0.000 0.000 -0.000 3/34992 910.0 81.340 81.340 0.258 -0.000 0.000 -0.000 3/34992 920.0 80.446 80.446 0.255 -0.000 0.000 -0.000 3/34992 930.0 79.571 79.571 0.253 -0.000 0.000 -0.000 3/34992 940.0 78.715 78.715 0.250 -0.000 0.000 -0.000 3/34992 950.0 77.878 77.878 0.248 -0.000 0.000 -0.000 3/34992 960.0 77.059 77.059 0.245 -0.000 0.000 -0.000 3/34992 970.0 76.256 76.256 0.243 -0.000 0.000 -0.000 3/34992 980.0 75.471 75.471 0.241 -0.000 0.000 -0.000 3/34992 990.0 74.702 74.702 0.238 -0.000 0.000 -0.000 3/34992 1000.0 73.948 73.948 0.236 -0.000 0.000 -0.000 3/34992 Thermal conductivity related properties were written into "kappa-m18186.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:35:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|