----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 20:45:48]------------------------- 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_3/mmc (194) Number of symmetry operations in supercell: 432 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.707514820421196 0.000000000000000 0.000000000000000 b -1.853757410210598 3.210802019392056 0.000000000000000 c 0.000000000000000 0.000000000000000 4.857241920000000 Atomic positions (fractional): *1 Yb 0.66666666666667 0.33333333333333 0.75000000000000 173.054 2 Yb 0.33333333333333 0.66666666666667 0.25000000000000 173.054 *3 H 0.33333333333333 0.66666666666667 0.75000000000000 1.008 4 H 0.66666666666667 0.33333333333333 0.25000000000000 1.008 *5 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 6 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.707514820421196 0.000000000000000 0.000000000000000 b -1.853757410210598 3.210802019392056 0.000000000000000 c 0.000000000000000 0.000000000000000 4.857241920000000 Atomic positions (fractional): *1 Yb 0.66666666666667 0.33333333333333 0.75000000000000 173.054 > 1 2 Yb 0.33333333333333 0.66666666666667 0.25000000000000 173.054 > 2 *3 H 0.33333333333333 0.66666666666667 0.75000000000000 1.008 > 3 4 H 0.66666666666667 0.33333333333333 0.25000000000000 1.008 > 4 *5 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 5 6 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.122544461263589 0.000000000000000 0.000000000000000 b -5.561272230631794 9.632406058176169 0.000000000000000 c 0.000000000000000 0.000000000000000 9.714483840000000 Atomic positions (fractional): *1 Yb 0.22222222222222 0.11111111111111 0.37500000000000 173.054 > 1 2 Yb 0.55555555555556 0.11111111111111 0.37500000000000 173.054 > 1 3 Yb 0.88888888888889 0.11111111111111 0.37500000000000 173.054 > 1 4 Yb 0.22222222222222 0.44444444444444 0.37500000000000 173.054 > 1 5 Yb 0.55555555555556 0.44444444444444 0.37500000000000 173.054 > 1 6 Yb 0.88888888888889 0.44444444444444 0.37500000000000 173.054 > 1 7 Yb 0.22222222222222 0.77777777777778 0.37500000000000 173.054 > 1 8 Yb 0.55555555555556 0.77777777777778 0.37500000000000 173.054 > 1 9 Yb 0.88888888888889 0.77777777777778 0.37500000000000 173.054 > 1 10 Yb 0.22222222222222 0.11111111111111 0.87500000000000 173.054 > 1 11 Yb 0.55555555555556 0.11111111111111 0.87500000000000 173.054 > 1 12 Yb 0.88888888888889 0.11111111111111 0.87500000000000 173.054 > 1 13 Yb 0.22222222222222 0.44444444444444 0.87500000000000 173.054 > 1 14 Yb 0.55555555555556 0.44444444444444 0.87500000000000 173.054 > 1 15 Yb 0.88888888888889 0.44444444444444 0.87500000000000 173.054 > 1 16 Yb 0.22222222222222 0.77777777777778 0.87500000000000 173.054 > 1 17 Yb 0.55555555555556 0.77777777777778 0.87500000000000 173.054 > 1 18 Yb 0.88888888888889 0.77777777777778 0.87500000000000 173.054 > 1 19 Yb 0.11111111111111 0.22222222222222 0.12500000000000 173.054 > 2 20 Yb 0.44444444444444 0.22222222222222 0.12500000000000 173.054 > 2 21 Yb 0.77777777777778 0.22222222222222 0.12500000000000 173.054 > 2 22 Yb 0.11111111111111 0.55555555555556 0.12500000000000 173.054 > 2 23 Yb 0.44444444444444 0.55555555555556 0.12500000000000 173.054 > 2 24 Yb 0.77777777777778 0.55555555555556 0.12500000000000 173.054 > 2 25 Yb 0.11111111111111 0.88888888888889 0.12500000000000 173.054 > 2 26 Yb 0.44444444444444 0.88888888888889 0.12500000000000 173.054 > 2 27 Yb 0.77777777777778 0.88888888888889 0.12500000000000 173.054 > 2 28 Yb 0.11111111111111 0.22222222222222 0.62500000000000 173.054 > 2 29 Yb 0.44444444444444 0.22222222222222 0.62500000000000 173.054 > 2 30 Yb 0.77777777777778 0.22222222222222 0.62500000000000 173.054 > 2 31 Yb 0.11111111111111 0.55555555555556 0.62500000000000 173.054 > 2 32 Yb 0.44444444444444 0.55555555555556 0.62500000000000 173.054 > 2 33 Yb 0.77777777777778 0.55555555555556 0.62500000000000 173.054 > 2 34 Yb 0.11111111111111 0.88888888888889 0.62500000000000 173.054 > 2 35 Yb 0.44444444444444 0.88888888888889 0.62500000000000 173.054 > 2 36 Yb 0.77777777777778 0.88888888888889 0.62500000000000 173.054 > 2 *37 H 0.11111111111111 0.22222222222222 0.37500000000000 1.008 > 3 38 H 0.44444444444444 0.22222222222222 0.37500000000000 1.008 > 3 39 H 0.77777777777778 0.22222222222222 0.37500000000000 1.008 > 3 40 H 0.11111111111111 0.55555555555556 0.37500000000000 1.008 > 3 41 H 0.44444444444444 0.55555555555556 0.37500000000000 1.008 > 3 42 H 0.77777777777778 0.55555555555556 0.37500000000000 1.008 > 3 43 H 0.11111111111111 0.88888888888889 0.37500000000000 1.008 > 3 44 H 0.44444444444444 0.88888888888889 0.37500000000000 1.008 > 3 45 H 0.77777777777778 0.88888888888889 0.37500000000000 1.008 > 3 46 H 0.11111111111111 0.22222222222222 0.87500000000000 1.008 > 3 47 H 0.44444444444444 0.22222222222222 0.87500000000000 1.008 > 3 48 H 0.77777777777778 0.22222222222222 0.87500000000000 1.008 > 3 49 H 0.11111111111111 0.55555555555556 0.87500000000000 1.008 > 3 50 H 0.44444444444444 0.55555555555556 0.87500000000000 1.008 > 3 51 H 0.77777777777778 0.55555555555556 0.87500000000000 1.008 > 3 52 H 0.11111111111111 0.88888888888889 0.87500000000000 1.008 > 3 53 H 0.44444444444444 0.88888888888889 0.87500000000000 1.008 > 3 54 H 0.77777777777778 0.88888888888889 0.87500000000000 1.008 > 3 55 H 0.22222222222222 0.11111111111111 0.12500000000000 1.008 > 4 56 H 0.55555555555556 0.11111111111111 0.12500000000000 1.008 > 4 57 H 0.88888888888889 0.11111111111111 0.12500000000000 1.008 > 4 58 H 0.22222222222222 0.44444444444444 0.12500000000000 1.008 > 4 59 H 0.55555555555556 0.44444444444444 0.12500000000000 1.008 > 4 60 H 0.88888888888889 0.44444444444444 0.12500000000000 1.008 > 4 61 H 0.22222222222222 0.77777777777778 0.12500000000000 1.008 > 4 62 H 0.55555555555556 0.77777777777778 0.12500000000000 1.008 > 4 63 H 0.88888888888889 0.77777777777778 0.12500000000000 1.008 > 4 64 H 0.22222222222222 0.11111111111111 0.62500000000000 1.008 > 4 65 H 0.55555555555556 0.11111111111111 0.62500000000000 1.008 > 4 66 H 0.88888888888889 0.11111111111111 0.62500000000000 1.008 > 4 67 H 0.22222222222222 0.44444444444444 0.62500000000000 1.008 > 4 68 H 0.55555555555556 0.44444444444444 0.62500000000000 1.008 > 4 69 H 0.88888888888889 0.44444444444444 0.62500000000000 1.008 > 4 70 H 0.22222222222222 0.77777777777778 0.62500000000000 1.008 > 4 71 H 0.55555555555556 0.77777777777778 0.62500000000000 1.008 > 4 72 H 0.88888888888889 0.77777777777778 0.62500000000000 1.008 > 4 *73 H 0.00000000000000 0.00000000000000 0.25000000000000 1.008 > 5 74 H 0.33333333333333 0.00000000000000 0.25000000000000 1.008 > 5 75 H 0.66666666666667 0.00000000000000 0.25000000000000 1.008 > 5 76 H 0.00000000000000 0.33333333333333 0.25000000000000 1.008 > 5 77 H 0.33333333333333 0.33333333333333 0.25000000000000 1.008 > 5 78 H 0.66666666666667 0.33333333333333 0.25000000000000 1.008 > 5 79 H 0.00000000000000 0.66666666666667 0.25000000000000 1.008 > 5 80 H 0.33333333333333 0.66666666666667 0.25000000000000 1.008 > 5 81 H 0.66666666666667 0.66666666666667 0.25000000000000 1.008 > 5 82 H 0.00000000000000 0.00000000000000 0.75000000000000 1.008 > 5 83 H 0.33333333333333 0.00000000000000 0.75000000000000 1.008 > 5 84 H 0.66666666666667 0.00000000000000 0.75000000000000 1.008 > 5 85 H 0.00000000000000 0.33333333333333 0.75000000000000 1.008 > 5 86 H 0.33333333333333 0.33333333333333 0.75000000000000 1.008 > 5 87 H 0.66666666666667 0.33333333333333 0.75000000000000 1.008 > 5 88 H 0.00000000000000 0.66666666666667 0.75000000000000 1.008 > 5 89 H 0.33333333333333 0.66666666666667 0.75000000000000 1.008 > 5 90 H 0.66666666666667 0.66666666666667 0.75000000000000 1.008 > 5 91 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 6 92 H 0.33333333333333 0.00000000000000 0.00000000000000 1.008 > 6 93 H 0.66666666666667 0.00000000000000 0.00000000000000 1.008 > 6 94 H 0.00000000000000 0.33333333333333 0.00000000000000 1.008 > 6 95 H 0.33333333333333 0.33333333333333 0.00000000000000 1.008 > 6 96 H 0.66666666666667 0.33333333333333 0.00000000000000 1.008 > 6 97 H 0.00000000000000 0.66666666666667 0.00000000000000 1.008 > 6 98 H 0.33333333333333 0.66666666666667 0.00000000000000 1.008 > 6 99 H 0.66666666666667 0.66666666666667 0.00000000000000 1.008 > 6 100 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 6 101 H 0.33333333333333 0.00000000000000 0.50000000000000 1.008 > 6 102 H 0.66666666666667 0.00000000000000 0.50000000000000 1.008 > 6 103 H 0.00000000000000 0.33333333333333 0.50000000000000 1.008 > 6 104 H 0.33333333333333 0.33333333333333 0.50000000000000 1.008 > 6 105 H 0.66666666666667 0.33333333333333 0.50000000000000 1.008 > 6 106 H 0.00000000000000 0.66666666666667 0.50000000000000 1.008 > 6 107 H 0.33333333333333 0.66666666666667 0.50000000000000 1.008 > 6 108 H 0.66666666666667 0.66666666666667 0.50000000000000 1.008 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.0862655 -0.0000000 0.0000000 0.0000000 7.0862655 0.0000000 0.0000000 0.0000000 5.4365284 -------------------------- Born effective charges -------------------------- 1 Yb 2.3049926 0.0000000 0.0000000 0.0000000 2.3049926 0.0000000 0.0000000 0.0000000 1.8102632 2 Yb 2.3049926 0.0000000 0.0000000 0.0000000 2.3049926 0.0000000 0.0000000 0.0000000 1.8102632 3 H -1.0646545 -0.0000000 0.0000000 0.0000000 -1.0646545 0.0000000 0.0000000 0.0000000 -1.0706227 4 H -1.0646545 -0.0000000 0.0000000 0.0000000 -1.0646545 0.0000000 0.0000000 0.0000000 -1.0706227 5 H -1.2403381 0.0000000 0.0000000 0.0000000 -1.2403381 0.0000000 0.0000000 0.0000000 -0.7396405 6 H -1.2403381 0.0000000 0.0000000 0.0000000 -1.2403381 0.0000000 0.0000000 0.0000000 -0.7396405 ---------------------------------------------------------------------------- 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: 175 Number of blocks in projector: 157 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: 88 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 49 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 38 Use standard eigh solver. Tree of FC basis block matrices: - (175, 169), data: False |-- (38, 38), data: True |-- (49, 46), data: True |-- (88, 85), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.085 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.090 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) 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: 175 Number of blocks in projector: 157 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: 88 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 49 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 38 Use standard eigh solver. Tree of FC basis block matrices: - (175, 169), data: False |-- (38, 38), data: True |-- (49, 46), data: True |-- (88, 85), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 20:45:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:45:53]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.707514820421196 0.000000000000000 0.000000000000000 b -1.853757410210598 3.210802019392056 0.000000000000000 c 0.000000000000000 0.000000000000000 4.857241920000000 Atomic positions (fractional): 1 Yb 0.66666666666667 0.33333333333333 0.75000000000000 173.054 2 Yb 0.33333333333333 0.66666666666667 0.25000000000000 173.054 3 H 0.33333333333333 0.66666666666667 0.75000000000000 1.008 4 H 0.66666666666667 0.33333333333333 0.25000000000000 1.008 5 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 6 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.122544461263589 0.000000000000000 0.000000000000000 b -5.561272230631794 9.632406058176169 0.000000000000000 c 0.000000000000000 0.000000000000000 9.714483840000000 Atomic positions (fractional): 1 Yb 0.22222222222222 0.11111111111111 0.37500000000000 173.054 > 1 2 Yb 0.55555555555556 0.11111111111111 0.37500000000000 173.054 > 1 3 Yb 0.88888888888889 0.11111111111111 0.37500000000000 173.054 > 1 4 Yb 0.22222222222222 0.44444444444444 0.37500000000000 173.054 > 1 5 Yb 0.55555555555556 0.44444444444444 0.37500000000000 173.054 > 1 6 Yb 0.88888888888889 0.44444444444444 0.37500000000000 173.054 > 1 7 Yb 0.22222222222222 0.77777777777778 0.37500000000000 173.054 > 1 8 Yb 0.55555555555556 0.77777777777778 0.37500000000000 173.054 > 1 9 Yb 0.88888888888889 0.77777777777778 0.37500000000000 173.054 > 1 10 Yb 0.22222222222222 0.11111111111111 0.87500000000000 173.054 > 1 11 Yb 0.55555555555556 0.11111111111111 0.87500000000000 173.054 > 1 12 Yb 0.88888888888889 0.11111111111111 0.87500000000000 173.054 > 1 13 Yb 0.22222222222222 0.44444444444444 0.87500000000000 173.054 > 1 14 Yb 0.55555555555556 0.44444444444444 0.87500000000000 173.054 > 1 15 Yb 0.88888888888889 0.44444444444444 0.87500000000000 173.054 > 1 16 Yb 0.22222222222222 0.77777777777778 0.87500000000000 173.054 > 1 17 Yb 0.55555555555556 0.77777777777778 0.87500000000000 173.054 > 1 18 Yb 0.88888888888889 0.77777777777778 0.87500000000000 173.054 > 1 19 Yb 0.11111111111111 0.22222222222222 0.12500000000000 173.054 > 19 20 Yb 0.44444444444444 0.22222222222222 0.12500000000000 173.054 > 19 21 Yb 0.77777777777778 0.22222222222222 0.12500000000000 173.054 > 19 22 Yb 0.11111111111111 0.55555555555556 0.12500000000000 173.054 > 19 23 Yb 0.44444444444444 0.55555555555556 0.12500000000000 173.054 > 19 24 Yb 0.77777777777778 0.55555555555556 0.12500000000000 173.054 > 19 25 Yb 0.11111111111111 0.88888888888889 0.12500000000000 173.054 > 19 26 Yb 0.44444444444444 0.88888888888889 0.12500000000000 173.054 > 19 27 Yb 0.77777777777778 0.88888888888889 0.12500000000000 173.054 > 19 28 Yb 0.11111111111111 0.22222222222222 0.62500000000000 173.054 > 19 29 Yb 0.44444444444444 0.22222222222222 0.62500000000000 173.054 > 19 30 Yb 0.77777777777778 0.22222222222222 0.62500000000000 173.054 > 19 31 Yb 0.11111111111111 0.55555555555556 0.62500000000000 173.054 > 19 32 Yb 0.44444444444444 0.55555555555556 0.62500000000000 173.054 > 19 33 Yb 0.77777777777778 0.55555555555556 0.62500000000000 173.054 > 19 34 Yb 0.11111111111111 0.88888888888889 0.62500000000000 173.054 > 19 35 Yb 0.44444444444444 0.88888888888889 0.62500000000000 173.054 > 19 36 Yb 0.77777777777778 0.88888888888889 0.62500000000000 173.054 > 19 37 H 0.11111111111111 0.22222222222222 0.37500000000000 1.008 > 37 38 H 0.44444444444444 0.22222222222222 0.37500000000000 1.008 > 37 39 H 0.77777777777778 0.22222222222222 0.37500000000000 1.008 > 37 40 H 0.11111111111111 0.55555555555556 0.37500000000000 1.008 > 37 41 H 0.44444444444444 0.55555555555556 0.37500000000000 1.008 > 37 42 H 0.77777777777778 0.55555555555556 0.37500000000000 1.008 > 37 43 H 0.11111111111111 0.88888888888889 0.37500000000000 1.008 > 37 44 H 0.44444444444444 0.88888888888889 0.37500000000000 1.008 > 37 45 H 0.77777777777778 0.88888888888889 0.37500000000000 1.008 > 37 46 H 0.11111111111111 0.22222222222222 0.87500000000000 1.008 > 37 47 H 0.44444444444444 0.22222222222222 0.87500000000000 1.008 > 37 48 H 0.77777777777778 0.22222222222222 0.87500000000000 1.008 > 37 49 H 0.11111111111111 0.55555555555556 0.87500000000000 1.008 > 37 50 H 0.44444444444444 0.55555555555556 0.87500000000000 1.008 > 37 51 H 0.77777777777778 0.55555555555556 0.87500000000000 1.008 > 37 52 H 0.11111111111111 0.88888888888889 0.87500000000000 1.008 > 37 53 H 0.44444444444444 0.88888888888889 0.87500000000000 1.008 > 37 54 H 0.77777777777778 0.88888888888889 0.87500000000000 1.008 > 37 55 H 0.22222222222222 0.11111111111111 0.12500000000000 1.008 > 55 56 H 0.55555555555556 0.11111111111111 0.12500000000000 1.008 > 55 57 H 0.88888888888889 0.11111111111111 0.12500000000000 1.008 > 55 58 H 0.22222222222222 0.44444444444444 0.12500000000000 1.008 > 55 59 H 0.55555555555556 0.44444444444444 0.12500000000000 1.008 > 55 60 H 0.88888888888889 0.44444444444444 0.12500000000000 1.008 > 55 61 H 0.22222222222222 0.77777777777778 0.12500000000000 1.008 > 55 62 H 0.55555555555556 0.77777777777778 0.12500000000000 1.008 > 55 63 H 0.88888888888889 0.77777777777778 0.12500000000000 1.008 > 55 64 H 0.22222222222222 0.11111111111111 0.62500000000000 1.008 > 55 65 H 0.55555555555556 0.11111111111111 0.62500000000000 1.008 > 55 66 H 0.88888888888889 0.11111111111111 0.62500000000000 1.008 > 55 67 H 0.22222222222222 0.44444444444444 0.62500000000000 1.008 > 55 68 H 0.55555555555556 0.44444444444444 0.62500000000000 1.008 > 55 69 H 0.88888888888889 0.44444444444444 0.62500000000000 1.008 > 55 70 H 0.22222222222222 0.77777777777778 0.62500000000000 1.008 > 55 71 H 0.55555555555556 0.77777777777778 0.62500000000000 1.008 > 55 72 H 0.88888888888889 0.77777777777778 0.62500000000000 1.008 > 55 73 H 0.00000000000000 0.00000000000000 0.25000000000000 1.008 > 73 74 H 0.33333333333333 0.00000000000000 0.25000000000000 1.008 > 73 75 H 0.66666666666667 0.00000000000000 0.25000000000000 1.008 > 73 76 H 0.00000000000000 0.33333333333333 0.25000000000000 1.008 > 73 77 H 0.33333333333333 0.33333333333333 0.25000000000000 1.008 > 73 78 H 0.66666666666667 0.33333333333333 0.25000000000000 1.008 > 73 79 H 0.00000000000000 0.66666666666667 0.25000000000000 1.008 > 73 80 H 0.33333333333333 0.66666666666667 0.25000000000000 1.008 > 73 81 H 0.66666666666667 0.66666666666667 0.25000000000000 1.008 > 73 82 H 0.00000000000000 0.00000000000000 0.75000000000000 1.008 > 73 83 H 0.33333333333333 0.00000000000000 0.75000000000000 1.008 > 73 84 H 0.66666666666667 0.00000000000000 0.75000000000000 1.008 > 73 85 H 0.00000000000000 0.33333333333333 0.75000000000000 1.008 > 73 86 H 0.33333333333333 0.33333333333333 0.75000000000000 1.008 > 73 87 H 0.66666666666667 0.33333333333333 0.75000000000000 1.008 > 73 88 H 0.00000000000000 0.66666666666667 0.75000000000000 1.008 > 73 89 H 0.33333333333333 0.66666666666667 0.75000000000000 1.008 > 73 90 H 0.66666666666667 0.66666666666667 0.75000000000000 1.008 > 73 91 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 91 92 H 0.33333333333333 0.00000000000000 0.00000000000000 1.008 > 91 93 H 0.66666666666667 0.00000000000000 0.00000000000000 1.008 > 91 94 H 0.00000000000000 0.33333333333333 0.00000000000000 1.008 > 91 95 H 0.33333333333333 0.33333333333333 0.00000000000000 1.008 > 91 96 H 0.66666666666667 0.33333333333333 0.00000000000000 1.008 > 91 97 H 0.00000000000000 0.66666666666667 0.00000000000000 1.008 > 91 98 H 0.33333333333333 0.66666666666667 0.00000000000000 1.008 > 91 99 H 0.66666666666667 0.66666666666667 0.00000000000000 1.008 > 91 100 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 91 101 H 0.33333333333333 0.00000000000000 0.50000000000000 1.008 > 91 102 H 0.66666666666667 0.00000000000000 0.50000000000000 1.008 > 91 103 H 0.00000000000000 0.33333333333333 0.50000000000000 1.008 > 91 104 H 0.33333333333333 0.33333333333333 0.50000000000000 1.008 > 91 105 H 0.66666666666667 0.33333333333333 0.50000000000000 1.008 > 91 106 H 0.00000000000000 0.66666666666667 0.50000000000000 1.008 > 91 107 H 0.33333333333333 0.66666666666667 0.50000000000000 1.008 > 91 108 H 0.66666666666667 0.66666666666667 0.50000000000000 1.008 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.0862655 -0.0000000 0.0000000 0.0000000 7.0862655 0.0000000 0.0000000 0.0000000 5.4365284 -------------------------- Born effective charges -------------------------- 1 Yb 2.3049926 0.0000000 0.0000000 0.0000000 2.3049926 0.0000000 0.0000000 0.0000000 1.8102632 2 Yb 2.3049926 0.0000000 0.0000000 0.0000000 2.3049926 0.0000000 0.0000000 0.0000000 1.8102632 3 H -1.0646545 -0.0000000 0.0000000 0.0000000 -1.0646545 0.0000000 0.0000000 0.0000000 -1.0706227 4 H -1.0646545 -0.0000000 0.0000000 0.0000000 -1.0646545 0.0000000 0.0000000 0.0000000 -1.0706227 5 H -1.2403381 0.0000000 0.0000000 0.0000000 -1.2403381 0.0000000 0.0000000 0.0000000 -0.7396405 6 H -1.2403381 0.0000000 0.0000000 0.0000000 -1.2403381 0.0000000 0.0000000 0.0000000 -0.7396405 ---------------------------------------------------------------------------- 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 (xxz) 0.00000000 (xxz) 0.00000000 (xzx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 20:45:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:45:57]------------------------- 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_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.707514820421196 0.000000000000000 0.000000000000000 b -1.853757410210598 3.210802019392056 0.000000000000000 c 0.000000000000000 0.000000000000000 4.857241920000000 Atomic positions (fractional): 1 Yb 0.66666666666667 0.33333333333333 0.75000000000000 173.054 2 Yb 0.33333333333333 0.66666666666667 0.25000000000000 173.054 3 H 0.33333333333333 0.66666666666667 0.75000000000000 1.008 4 H 0.66666666666667 0.33333333333333 0.25000000000000 1.008 5 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 6 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.122544461263589 0.000000000000000 0.000000000000000 b -5.561272230631794 9.632406058176169 0.000000000000000 c 0.000000000000000 0.000000000000000 9.714483840000000 Atomic positions (fractional): 1 Yb 0.22222222222222 0.11111111111111 0.37500000000000 173.054 > 1 2 Yb 0.55555555555556 0.11111111111111 0.37500000000000 173.054 > 1 3 Yb 0.88888888888889 0.11111111111111 0.37500000000000 173.054 > 1 4 Yb 0.22222222222222 0.44444444444444 0.37500000000000 173.054 > 1 5 Yb 0.55555555555556 0.44444444444444 0.37500000000000 173.054 > 1 6 Yb 0.88888888888889 0.44444444444444 0.37500000000000 173.054 > 1 7 Yb 0.22222222222222 0.77777777777778 0.37500000000000 173.054 > 1 8 Yb 0.55555555555556 0.77777777777778 0.37500000000000 173.054 > 1 9 Yb 0.88888888888889 0.77777777777778 0.37500000000000 173.054 > 1 10 Yb 0.22222222222222 0.11111111111111 0.87500000000000 173.054 > 1 11 Yb 0.55555555555556 0.11111111111111 0.87500000000000 173.054 > 1 12 Yb 0.88888888888889 0.11111111111111 0.87500000000000 173.054 > 1 13 Yb 0.22222222222222 0.44444444444444 0.87500000000000 173.054 > 1 14 Yb 0.55555555555556 0.44444444444444 0.87500000000000 173.054 > 1 15 Yb 0.88888888888889 0.44444444444444 0.87500000000000 173.054 > 1 16 Yb 0.22222222222222 0.77777777777778 0.87500000000000 173.054 > 1 17 Yb 0.55555555555556 0.77777777777778 0.87500000000000 173.054 > 1 18 Yb 0.88888888888889 0.77777777777778 0.87500000000000 173.054 > 1 19 Yb 0.11111111111111 0.22222222222222 0.12500000000000 173.054 > 19 20 Yb 0.44444444444444 0.22222222222222 0.12500000000000 173.054 > 19 21 Yb 0.77777777777778 0.22222222222222 0.12500000000000 173.054 > 19 22 Yb 0.11111111111111 0.55555555555556 0.12500000000000 173.054 > 19 23 Yb 0.44444444444444 0.55555555555556 0.12500000000000 173.054 > 19 24 Yb 0.77777777777778 0.55555555555556 0.12500000000000 173.054 > 19 25 Yb 0.11111111111111 0.88888888888889 0.12500000000000 173.054 > 19 26 Yb 0.44444444444444 0.88888888888889 0.12500000000000 173.054 > 19 27 Yb 0.77777777777778 0.88888888888889 0.12500000000000 173.054 > 19 28 Yb 0.11111111111111 0.22222222222222 0.62500000000000 173.054 > 19 29 Yb 0.44444444444444 0.22222222222222 0.62500000000000 173.054 > 19 30 Yb 0.77777777777778 0.22222222222222 0.62500000000000 173.054 > 19 31 Yb 0.11111111111111 0.55555555555556 0.62500000000000 173.054 > 19 32 Yb 0.44444444444444 0.55555555555556 0.62500000000000 173.054 > 19 33 Yb 0.77777777777778 0.55555555555556 0.62500000000000 173.054 > 19 34 Yb 0.11111111111111 0.88888888888889 0.62500000000000 173.054 > 19 35 Yb 0.44444444444444 0.88888888888889 0.62500000000000 173.054 > 19 36 Yb 0.77777777777778 0.88888888888889 0.62500000000000 173.054 > 19 37 H 0.11111111111111 0.22222222222222 0.37500000000000 1.008 > 37 38 H 0.44444444444444 0.22222222222222 0.37500000000000 1.008 > 37 39 H 0.77777777777778 0.22222222222222 0.37500000000000 1.008 > 37 40 H 0.11111111111111 0.55555555555556 0.37500000000000 1.008 > 37 41 H 0.44444444444444 0.55555555555556 0.37500000000000 1.008 > 37 42 H 0.77777777777778 0.55555555555556 0.37500000000000 1.008 > 37 43 H 0.11111111111111 0.88888888888889 0.37500000000000 1.008 > 37 44 H 0.44444444444444 0.88888888888889 0.37500000000000 1.008 > 37 45 H 0.77777777777778 0.88888888888889 0.37500000000000 1.008 > 37 46 H 0.11111111111111 0.22222222222222 0.87500000000000 1.008 > 37 47 H 0.44444444444444 0.22222222222222 0.87500000000000 1.008 > 37 48 H 0.77777777777778 0.22222222222222 0.87500000000000 1.008 > 37 49 H 0.11111111111111 0.55555555555556 0.87500000000000 1.008 > 37 50 H 0.44444444444444 0.55555555555556 0.87500000000000 1.008 > 37 51 H 0.77777777777778 0.55555555555556 0.87500000000000 1.008 > 37 52 H 0.11111111111111 0.88888888888889 0.87500000000000 1.008 > 37 53 H 0.44444444444444 0.88888888888889 0.87500000000000 1.008 > 37 54 H 0.77777777777778 0.88888888888889 0.87500000000000 1.008 > 37 55 H 0.22222222222222 0.11111111111111 0.12500000000000 1.008 > 55 56 H 0.55555555555556 0.11111111111111 0.12500000000000 1.008 > 55 57 H 0.88888888888889 0.11111111111111 0.12500000000000 1.008 > 55 58 H 0.22222222222222 0.44444444444444 0.12500000000000 1.008 > 55 59 H 0.55555555555556 0.44444444444444 0.12500000000000 1.008 > 55 60 H 0.88888888888889 0.44444444444444 0.12500000000000 1.008 > 55 61 H 0.22222222222222 0.77777777777778 0.12500000000000 1.008 > 55 62 H 0.55555555555556 0.77777777777778 0.12500000000000 1.008 > 55 63 H 0.88888888888889 0.77777777777778 0.12500000000000 1.008 > 55 64 H 0.22222222222222 0.11111111111111 0.62500000000000 1.008 > 55 65 H 0.55555555555556 0.11111111111111 0.62500000000000 1.008 > 55 66 H 0.88888888888889 0.11111111111111 0.62500000000000 1.008 > 55 67 H 0.22222222222222 0.44444444444444 0.62500000000000 1.008 > 55 68 H 0.55555555555556 0.44444444444444 0.62500000000000 1.008 > 55 69 H 0.88888888888889 0.44444444444444 0.62500000000000 1.008 > 55 70 H 0.22222222222222 0.77777777777778 0.62500000000000 1.008 > 55 71 H 0.55555555555556 0.77777777777778 0.62500000000000 1.008 > 55 72 H 0.88888888888889 0.77777777777778 0.62500000000000 1.008 > 55 73 H 0.00000000000000 0.00000000000000 0.25000000000000 1.008 > 73 74 H 0.33333333333333 0.00000000000000 0.25000000000000 1.008 > 73 75 H 0.66666666666667 0.00000000000000 0.25000000000000 1.008 > 73 76 H 0.00000000000000 0.33333333333333 0.25000000000000 1.008 > 73 77 H 0.33333333333333 0.33333333333333 0.25000000000000 1.008 > 73 78 H 0.66666666666667 0.33333333333333 0.25000000000000 1.008 > 73 79 H 0.00000000000000 0.66666666666667 0.25000000000000 1.008 > 73 80 H 0.33333333333333 0.66666666666667 0.25000000000000 1.008 > 73 81 H 0.66666666666667 0.66666666666667 0.25000000000000 1.008 > 73 82 H 0.00000000000000 0.00000000000000 0.75000000000000 1.008 > 73 83 H 0.33333333333333 0.00000000000000 0.75000000000000 1.008 > 73 84 H 0.66666666666667 0.00000000000000 0.75000000000000 1.008 > 73 85 H 0.00000000000000 0.33333333333333 0.75000000000000 1.008 > 73 86 H 0.33333333333333 0.33333333333333 0.75000000000000 1.008 > 73 87 H 0.66666666666667 0.33333333333333 0.75000000000000 1.008 > 73 88 H 0.00000000000000 0.66666666666667 0.75000000000000 1.008 > 73 89 H 0.33333333333333 0.66666666666667 0.75000000000000 1.008 > 73 90 H 0.66666666666667 0.66666666666667 0.75000000000000 1.008 > 73 91 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 91 92 H 0.33333333333333 0.00000000000000 0.00000000000000 1.008 > 91 93 H 0.66666666666667 0.00000000000000 0.00000000000000 1.008 > 91 94 H 0.00000000000000 0.33333333333333 0.00000000000000 1.008 > 91 95 H 0.33333333333333 0.33333333333333 0.00000000000000 1.008 > 91 96 H 0.66666666666667 0.33333333333333 0.00000000000000 1.008 > 91 97 H 0.00000000000000 0.66666666666667 0.00000000000000 1.008 > 91 98 H 0.33333333333333 0.66666666666667 0.00000000000000 1.008 > 91 99 H 0.66666666666667 0.66666666666667 0.00000000000000 1.008 > 91 100 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 91 101 H 0.33333333333333 0.00000000000000 0.50000000000000 1.008 > 91 102 H 0.66666666666667 0.00000000000000 0.50000000000000 1.008 > 91 103 H 0.00000000000000 0.33333333333333 0.50000000000000 1.008 > 91 104 H 0.33333333333333 0.33333333333333 0.50000000000000 1.008 > 91 105 H 0.66666666666667 0.33333333333333 0.50000000000000 1.008 > 91 106 H 0.00000000000000 0.66666666666667 0.50000000000000 1.008 > 91 107 H 0.33333333333333 0.66666666666667 0.50000000000000 1.008 > 91 108 H 0.66666666666667 0.66666666666667 0.50000000000000 1.008 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.0862655 -0.0000000 0.0000000 0.0000000 7.0862655 0.0000000 0.0000000 0.0000000 5.4365284 -------------------------- Born effective charges -------------------------- 1 Yb 2.3049926 0.0000000 0.0000000 0.0000000 2.3049926 0.0000000 0.0000000 0.0000000 1.8102632 2 Yb 2.3049926 0.0000000 0.0000000 0.0000000 2.3049926 0.0000000 0.0000000 0.0000000 1.8102632 3 H -1.0646545 -0.0000000 0.0000000 0.0000000 -1.0646545 0.0000000 0.0000000 0.0000000 -1.0706227 4 H -1.0646545 -0.0000000 0.0000000 0.0000000 -1.0646545 0.0000000 0.0000000 0.0000000 -1.0706227 5 H -1.2403381 0.0000000 0.0000000 0.0000000 -1.2403381 0.0000000 0.0000000 0.0000000 -0.7396405 6 H -1.2403381 0.0000000 0.0000000 0.0000000 -1.2403381 0.0000000 0.0000000 0.0000000 -0.7396405 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxz) 0.00000000 (xxz) 0.00000000 (xzx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 16 16 10 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 1.07, Number of G-points: 287, Lambda: 0.29 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/180) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.858 ( 0.000 0.000 0.000) 0.000 2.858 ( 0.000 0.000 0.000) 0.000 3.579 ( 0.000 0.000 0.000) 0.000 16.700 ( 0.000 0.000 0.000) 0.000 20.180 ( 0.000 0.000 0.000) 0.000 20.880 ( 0.000 0.000 0.000) 0.000 20.880 ( 0.000 0.000 0.000) 0.000 23.075 ( 0.000 0.000 0.000) 0.000 23.075 ( 0.000 0.000 0.000) 0.000 24.991 ( 0.000 0.000 0.000) 0.000 28.915 ( 0.000 0.000 0.000) 0.000 38.021 ( 0.000 0.000 0.000) 0.000 38.021 ( 0.000 0.000 0.000) 0.000 38.279 ( 0.000 0.000 0.000) 0.000 38.279 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/180) ======================= q-point: ( 0.06 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.402 ( 17.626 10.176 0.000) 20.353 0.454 ( 19.951 11.518 0.000) 23.037 0.746 ( 32.603 18.823 0.000) 37.647 2.879 ( 1.762 1.017 0.000) 2.035 2.923 ( 5.602 3.234 0.000) 6.468 3.564 ( -1.371 -0.792 0.000) 1.583 16.749 ( 3.593 2.075 0.000) 4.149 19.826 ( -28.425 -16.411 0.000) 32.822 20.988 ( 9.237 5.333 0.000) 10.666 23.154 ( 6.677 3.855 0.000) 7.710 23.473 ( 31.884 18.408 0.000) 36.817 24.977 ( -1.122 -0.648 0.000) 1.296 28.790 ( -10.746 -6.204 0.000) 12.409 29.088 ( -1.791 -1.034 0.000) 2.068 38.035 ( 1.159 0.669 0.000) 1.338 38.080 ( 4.923 2.842 0.000) 5.684 38.290 ( 0.935 0.540 0.000) 1.080 40.396 ( -1.227 -0.709 0.000) 1.417 ======================= Grid point 2 (3/180) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 438 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( 16.632 9.602 0.000) 19.205 0.892 ( 18.987 10.962 0.000) 21.924 1.452 ( 29.843 17.230 0.000) 34.460 2.933 ( 2.877 1.661 0.000) 3.322 3.101 ( 10.060 5.808 0.000) 11.616 3.518 ( -2.642 -1.526 0.000) 3.051 16.790 ( -2.869 -1.657 0.000) 3.313 19.054 ( -36.982 -21.352 0.000) 42.703 21.266 ( 14.726 8.502 0.000) 17.004 23.352 ( 10.290 5.941 0.000) 11.882 24.327 ( 39.032 22.535 0.000) 45.070 24.965 ( 2.516 1.453 0.000) 2.906 28.465 ( -17.226 -9.945 0.000) 19.891 29.010 ( -5.614 -3.241 0.000) 6.483 38.067 ( 1.532 0.884 0.000) 1.769 38.223 ( 7.306 4.218 0.000) 8.436 38.313 ( 0.850 0.491 0.000) 0.981 40.349 ( -3.169 -1.830 0.000) 3.660 ======================= Grid point 3 (4/180) ======================= q-point: ( 0.19 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( 15.270 8.816 0.000) 17.633 1.304 ( 17.588 10.155 0.000) 20.309 2.074 ( 25.201 14.550 0.000) 29.100 3.001 ( 3.039 1.755 0.000) 3.510 3.364 ( 13.042 7.530 0.000) 15.060 3.446 ( -3.721 -2.148 0.000) 4.297 16.393 ( -38.068 -21.978 0.000) 43.957 18.368 ( -19.202 -11.086 0.000) 22.172 21.608 ( 14.808 8.550 0.000) 17.099 23.583 ( 9.551 5.514 0.000) 11.028 24.706 ( -2.414 -1.393 0.000) 2.787 25.526 ( 43.038 24.848 0.000) 49.695 28.060 ( -17.942 -10.359 0.000) 20.717 28.814 ( -12.238 -7.066 0.000) 14.131 38.095 ( 0.733 0.423 0.000) 0.846 38.319 ( -0.504 -0.291 0.000) 0.582 38.388 ( 7.025 4.056 0.000) 8.112 40.247 ( -6.024 -3.478 0.000) 6.956 ======================= Grid point 4 (5/180) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 438 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.472 ( 13.610 7.858 0.000) 15.715 1.681 ( 15.894 9.176 0.000) 18.352 2.574 ( 19.145 11.054 0.000) 22.107 3.063 ( 2.371 1.369 0.000) 2.738 3.353 ( -4.519 -2.609 0.000) 5.218 3.677 ( 14.519 8.383 0.000) 16.765 15.058 ( -77.094 -44.510 0.000) 89.021 18.187 ( -0.677 -0.391 0.000) 0.781 21.899 ( 10.528 6.078 0.000) 12.157 23.756 ( 5.494 3.172 0.000) 6.344 24.572 ( -8.085 -4.668 0.000) 9.335 26.495 ( 40.958 23.647 0.000) 47.294 27.692 ( -14.239 -8.221 0.000) 16.441 28.451 ( -20.081 -11.594 0.000) 23.188 38.093 ( -0.965 -0.557 0.000) 1.114 38.286 ( -2.430 -1.403 0.000) 2.806 38.531 ( 5.655 3.265 0.000) 6.530 40.075 ( -9.241 -5.335 0.000) 10.671 ======================= Grid point 5 (6/180) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.755 ( 11.485 6.631 0.000) 13.261 2.017 ( 14.008 8.087 0.000) 16.175 2.934 ( 13.038 7.528 0.000) 15.055 3.104 ( 1.274 0.736 0.000) 1.471 3.246 ( -4.935 -2.849 0.000) 5.698 4.000 ( 13.870 8.008 0.000) 16.016 13.074 ( -96.764 -55.867 0.000) 111.734 18.217 ( 2.055 1.187 0.000) 2.373 22.070 ( 4.714 2.721 0.000) 5.443 23.824 ( 0.669 0.386 0.000) 0.773 24.367 ( -9.723 -5.614 0.000) 11.228 27.320 ( 31.909 18.423 0.000) 36.845 27.433 ( -8.763 -5.059 0.000) 10.118 27.930 ( -25.417 -14.675 0.000) 29.349 38.051 ( -2.713 -1.566 0.000) 3.133 38.214 ( -3.755 -2.168 0.000) 4.336 38.645 ( 4.638 2.678 0.000) 5.355 39.837 ( -11.694 -6.751 0.000) 13.503 ======================= Grid point 6 (7/180) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 438 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.983 ( 8.611 4.971 0.000) 9.943 2.309 ( 11.927 6.886 0.000) 13.773 3.121 ( 0.263 0.152 0.000) 0.304 3.135 ( -4.761 -2.748 0.000) 5.497 3.168 ( 7.931 4.579 0.000) 9.157 4.281 ( 10.749 6.206 0.000) 12.412 10.841 ( -98.159 -56.672 0.000) 113.344 18.254 ( 1.122 0.648 0.000) 1.295 22.122 ( 0.347 0.200 0.000) 0.400 23.800 ( -2.340 -1.351 0.000) 2.702 24.154 ( -8.826 -5.096 0.000) 10.192 27.284 ( -6.984 -4.032 0.000) 8.064 27.366 ( -21.255 -12.271 0.000) 24.543 27.917 ( 21.066 12.162 0.000) 24.325 37.979 ( -3.417 -1.973 0.000) 3.946 38.128 ( -3.678 -2.123 0.000) 4.247 38.746 ( 4.571 2.639 0.000) 5.278 39.564 ( -12.230 -7.061 0.000) 14.122 ======================= Grid point 7 (8/180) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.135 ( 4.738 2.735 0.000) 5.471 2.545 ( 8.557 4.940 0.000) 9.880 3.040 ( -3.444 -1.989 0.000) 3.977 3.120 ( -0.191 -0.110 0.000) 0.220 3.298 ( 3.742 2.161 0.000) 4.321 4.470 ( 5.810 3.354 0.000) 6.709 8.891 ( -68.824 -39.736 0.000) 79.471 18.268 ( 0.256 0.148 0.000) 0.296 22.109 ( -1.005 -0.580 0.000) 1.161 23.742 ( -2.304 -1.330 0.000) 2.660 23.991 ( -5.277 -3.047 0.000) 6.094 26.894 ( -14.957 -8.635 0.000) 17.270 27.247 ( -1.198 -0.691 0.000) 1.383 28.268 ( 10.288 5.940 0.000) 11.880 37.911 ( -2.367 -1.366 0.000) 2.733 38.059 ( -2.245 -1.296 0.000) 2.592 38.856 ( 5.114 2.953 0.000) 5.905 39.307 ( -10.063 -5.810 0.000) 11.620 ======================= Grid point 8 (9/180) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.189 ( 0.000 0.000 0.000) 0.000 2.653 ( -0.000 -0.000 0.000) 0.000 2.997 ( 0.000 0.000 0.000) 0.000 3.117 ( 0.000 0.000 0.000) 0.000 3.339 ( 0.000 0.000 0.000) 0.000 4.536 ( 0.000 0.000 0.000) 0.000 8.059 ( 0.000 0.000 0.000) 0.000 18.270 ( 0.000 0.000 0.000) 0.000 22.095 ( 0.000 0.000 0.000) 0.000 23.714 ( 0.000 0.000 0.000) 0.000 23.930 ( 0.000 0.000 0.000) 0.000 26.719 ( 0.000 0.000 0.000) 0.000 27.236 ( 0.000 0.000 0.000) 0.000 28.383 ( 0.000 0.000 0.000) 0.000 37.883 ( 0.000 0.000 0.000) 0.000 38.033 ( 0.000 0.000 0.000) 0.000 38.940 ( 0.000 0.000 0.000) 0.000 39.165 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 18 (10/180) ======================= q-point: ( 0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( 10.061 17.425 0.000) 20.121 0.777 ( 11.144 19.303 0.000) 22.289 1.264 ( 17.488 30.291 0.000) 34.977 2.942 ( 2.598 4.499 0.000) 5.196 3.019 ( 4.266 7.390 0.000) 8.533 3.533 ( -1.338 -2.318 0.000) 2.676 16.805 ( 1.357 2.351 0.000) 2.715 19.254 ( -23.028 -39.885 0.000) 46.056 21.178 ( 7.781 13.476 0.000) 15.561 23.312 ( 6.712 11.625 0.000) 13.423 24.082 ( 23.700 41.049 0.000) 47.400 24.954 ( -0.852 -1.476 0.000) 1.705 28.567 ( -9.236 -15.998 0.000) 18.473 29.036 ( -2.726 -4.722 0.000) 5.452 38.059 ( 0.961 1.665 0.000) 1.922 38.178 ( 3.927 6.802 0.000) 7.854 38.312 ( 0.844 1.462 0.000) 1.688 40.365 ( -1.529 -2.648 0.000) 3.057 ======================= Grid point 19 (11/180) ======================= q-point: ( 0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( 11.544 15.009 0.000) 18.935 1.162 ( 13.699 15.854 0.000) 20.953 1.848 ( 20.599 21.770 0.000) 29.971 3.033 ( 0.473 8.520 0.000) 8.533 3.217 ( 11.122 5.963 0.000) 12.619 3.474 ( -2.546 -2.945 0.000) 3.893 16.729 ( -15.139 -5.087 0.000) 15.970 18.391 ( -23.351 -47.197 0.000) 52.658 21.477 ( 11.709 12.302 0.000) 16.984 23.564 ( 6.840 14.540 0.000) 16.068 24.808 ( 0.016 18.827 0.000) 18.827 25.088 ( 32.646 18.366 0.000) 37.457 28.206 ( -13.875 -15.794 0.000) 21.023 28.885 ( -7.209 -10.157 0.000) 12.456 38.092 ( 0.838 1.532 0.000) 1.747 38.322 ( 4.876 4.913 0.000) 6.922 38.338 ( 0.567 2.349 0.000) 2.416 40.287 ( -3.683 -4.615 0.000) 5.905 ======================= Grid point 20 (12/180) ======================= q-point: ( 0.19 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( 11.068 13.077 0.000) 17.132 1.537 ( 13.782 13.347 0.000) 19.186 2.356 ( 18.862 13.477 0.000) 23.182 3.120 ( -1.200 10.467 0.000) 10.535 3.392 ( -3.530 -3.422 0.000) 4.917 3.498 ( 14.838 6.127 0.000) 16.053 15.910 ( -65.508 -27.701 0.000) 71.125 17.808 ( 10.995 -48.036 0.000) 49.279 21.775 ( 11.089 7.814 0.000) 13.566 23.787 ( 2.942 12.898 0.000) 13.229 24.776 ( -11.255 10.108 0.000) 15.128 26.022 ( 41.916 25.523 0.000) 49.075 27.831 ( -13.452 -12.413 0.000) 18.304 28.577 ( -13.413 -18.021 0.000) 22.465 38.109 ( -0.476 0.992 0.000) 1.100 38.330 ( -2.296 1.174 0.000) 2.579 38.463 ( 5.523 3.280 0.000) 6.423 40.146 ( -6.460 -6.948 0.000) 9.488 ======================= Grid point 21 (13/180) ======================= q-point: ( 0.25 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.661 ( 9.853 11.141 0.000) 14.873 1.882 ( 12.882 11.254 0.000) 17.105 2.738 ( 15.182 6.007 0.000) 16.327 3.192 ( -2.682 11.015 0.000) 11.337 3.291 ( -4.197 -3.709 0.000) 5.601 3.821 ( 15.671 6.448 0.000) 16.945 14.153 ( -93.227 -49.312 0.000) 105.466 17.657 ( 25.969 -54.341 0.000) 60.227 21.982 ( 7.553 2.025 0.000) 7.820 23.901 ( -1.165 7.686 0.000) 7.774 24.668 ( -17.291 17.366 0.000) 24.506 26.912 ( 37.007 18.781 0.000) 41.500 27.534 ( -9.898 -7.428 0.000) 12.375 28.085 ( -18.530 -26.635 0.000) 32.446 38.092 ( -2.427 0.418 0.000) 2.463 38.279 ( -4.560 0.482 0.000) 4.585 38.574 ( 5.357 0.983 0.000) 5.447 39.935 ( -9.147 -8.989 0.000) 12.825 ======================= Grid point 22 (14/180) ======================= q-point: ( 0.31 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.911 ( 7.920 8.986 0.000) 11.978 2.189 ( 11.508 9.313 0.000) 14.805 2.988 ( 10.278 1.304 0.000) 10.360 3.181 ( -4.404 -3.748 0.000) 5.783 3.246 ( -2.934 10.064 0.000) 10.483 4.131 ( 13.676 5.362 0.000) 14.690 11.938 (-101.623 -61.738 0.000) 118.907 17.565 ( 32.708 -66.912 0.000) 74.479 22.071 ( 3.734 -2.649 0.000) 4.578 23.916 ( -2.923 3.873 0.000) 4.852 24.530 ( -23.653 25.265 0.000) 34.609 27.353 ( -6.237 -3.434 0.000) 7.120 27.472 ( -17.873 -32.388 0.000) 36.992 27.611 ( 28.172 11.203 0.000) 30.318 38.040 ( -4.013 0.441 0.000) 4.037 38.193 ( -5.489 -0.203 0.000) 5.493 38.669 ( 5.716 -0.216 0.000) 5.720 39.673 ( -10.608 -10.095 0.000) 14.644 ======================= Grid point 23 (15/180) ======================= q-point: ( 0.38 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.097 ( 5.019 6.489 0.000) 8.203 2.449 ( 9.564 7.234 0.000) 11.991 3.075 ( -3.793 -3.371 0.000) 5.075 3.114 ( 3.388 1.445 0.000) 3.683 3.296 ( -0.471 6.018 0.000) 6.036 4.369 ( 9.552 2.806 0.000) 9.955 9.698 ( -86.255 -61.120 0.000) 105.715 17.463 ( 39.423 -78.255 0.000) 87.625 22.075 ( 1.654 -4.680 0.000) 4.963 23.905 ( -1.903 3.094 0.000) 3.632 24.370 ( -27.976 32.091 0.000) 42.573 26.879 ( -10.020 -34.683 0.000) 36.102 27.281 ( -2.785 0.527 0.000) 2.834 28.075 ( 18.094 4.006 0.000) 18.532 37.975 ( -4.411 1.565 0.000) 4.681 38.103 ( -4.397 -0.581 0.000) 4.435 38.770 ( 6.611 -0.104 0.000) 6.612 39.398 ( -9.858 -9.964 0.000) 14.016 ======================= Grid point 24 (16/180) ======================= q-point: ( 0.44 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.199 ( 1.004 3.687 0.000) 3.822 2.631 ( 4.514 3.668 0.000) 5.816 3.000 ( -1.505 -2.067 0.000) 2.557 3.150 ( -1.252 3.476 0.000) 3.694 3.336 ( 0.587 1.429 0.000) 1.545 4.498 ( 4.178 -0.486 0.000) 4.207 8.141 ( -31.934 -36.643 0.000) 48.605 17.390 ( 45.926 -83.782 0.000) 95.544 22.056 ( 1.756 -4.457 0.000) 4.791 23.916 ( 0.581 0.759 0.000) 0.956 24.239 ( -28.325 40.524 0.000) 49.443 26.515 ( 5.718 -30.002 0.000) 30.542 27.260 ( -1.627 2.134 0.000) 2.683 28.302 ( 8.061 -2.404 0.000) 8.412 37.932 ( -3.365 3.374 0.000) 4.765 38.045 ( -1.753 -0.171 0.000) 1.761 38.887 ( 6.242 0.353 0.000) 6.252 39.171 ( -5.264 -8.154 0.000) 9.706 ======================= Grid point 35 (17/180) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 438 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( 8.995 15.580 0.000) 17.990 1.485 ( 9.751 16.888 0.000) 19.501 2.254 ( 11.145 19.304 0.000) 22.290 3.245 ( 6.672 11.557 0.000) 13.345 3.341 ( 4.610 7.984 0.000) 9.219 3.405 ( -2.400 -4.158 0.000) 4.801 16.531 ( -12.075 -20.915 0.000) 24.150 17.253 ( -37.136 -64.322 0.000) 74.273 21.713 ( 6.481 11.226 0.000) 12.963 23.833 ( 6.362 11.019 0.000) 12.724 24.993 ( 3.935 6.816 0.000) 7.871 25.724 ( 22.780 39.456 0.000) 45.560 27.886 ( -9.354 -16.202 0.000) 18.708 28.595 ( -11.590 -20.075 0.000) 23.180 38.120 ( 0.666 1.153 0.000) 1.331 38.359 ( 0.383 0.663 0.000) 0.765 38.430 ( 2.719 4.709 0.000) 5.437 40.165 ( -4.611 -7.987 0.000) 9.222 ======================= Grid point 36 (18/180) ======================= q-point: ( 0.19 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.632 ( 8.452 13.737 0.000) 16.129 1.808 ( 10.464 14.194 0.000) 17.634 2.589 ( 11.216 10.720 0.000) 15.515 3.314 ( -3.275 -4.461 0.000) 5.534 3.379 ( -4.179 14.628 0.000) 15.213 3.604 ( 16.452 5.276 0.000) 17.277 15.288 ( -92.106 -37.871 0.000) 99.588 16.516 ( 25.563 -82.285 0.000) 86.164 21.892 ( 5.549 3.876 0.000) 6.768 23.960 ( 0.629 3.748 0.000) 3.801 25.131 ( -6.443 24.595 0.000) 25.425 26.507 ( 31.653 24.287 0.000) 39.897 27.604 ( -8.214 -10.218 0.000) 13.110 28.095 ( -17.751 -31.671 0.000) 36.306 38.130 ( -0.897 1.077 0.000) 1.402 38.350 ( -2.281 0.488 0.000) 2.332 38.506 ( 3.132 1.142 0.000) 3.334 39.976 ( -7.103 -10.476 0.000) 12.657 ======================= Grid point 37 (19/180) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 780 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.887 ( 7.040 11.629 0.000) 13.594 2.108 ( 10.038 11.711 0.000) 15.425 2.846 ( 9.937 5.841 0.000) 11.526 3.210 ( -3.798 -4.553 0.000) 5.929 3.424 ( -5.287 11.289 0.000) 12.465 3.933 ( 15.505 5.313 0.000) 16.390 13.104 (-107.038 -59.328 0.000) 122.380 16.150 ( 33.461 -97.315 0.000) 102.907 21.974 ( 3.732 -2.663 0.000) 4.584 23.960 ( -1.429 -0.638 0.000) 1.565 25.226 ( -17.489 35.638 0.000) 39.698 27.218 ( 30.344 12.560 0.000) 32.840 27.397 ( -18.006 -37.122 0.000) 41.258 27.426 ( -7.299 -10.211 0.000) 12.552 38.109 ( -2.938 1.349 0.000) 3.233 38.292 ( -4.999 0.480 0.000) 5.022 38.566 ( 4.625 -1.707 0.000) 4.930 39.728 ( -8.963 -12.249 0.000) 15.178 ======================= Grid point 38 (20/180) ======================= q-point: ( 0.31 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.090 ( 4.911 9.150 0.000) 10.384 2.371 ( 8.953 9.289 0.000) 12.901 3.041 ( 7.409 4.364 0.000) 8.599 3.102 ( -3.765 -4.369 0.000) 5.767 3.424 ( -5.622 7.678 0.000) 9.516 4.210 ( 12.245 2.845 0.000) 12.571 10.654 (-103.929 -70.000 0.000) 125.304 15.762 ( 43.578 -113.851 0.000) 121.906 21.981 ( 2.659 -5.809 0.000) 6.389 23.926 ( -1.002 -1.405 0.000) 1.726 25.235 ( -25.715 41.642 0.000) 48.942 26.636 ( -13.727 -51.643 0.000) 53.436 27.340 ( -2.969 0.943 0.000) 3.115 27.753 ( 23.575 3.381 0.000) 23.817 38.065 ( -3.913 2.096 0.000) 4.438 38.199 ( -6.287 0.671 0.000) 6.322 38.639 ( 6.809 -2.710 0.000) 7.328 39.448 ( -9.313 -12.888 0.000) 15.901 ======================= Grid point 39 (21/180) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 780 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.225 ( 1.847 6.395 0.000) 6.656 2.583 ( 6.573 6.431 0.000) 9.195 3.006 ( -2.540 -3.639 0.000) 4.438 3.182 ( 3.595 5.363 0.000) 6.456 3.389 ( -4.778 3.547 0.000) 5.951 4.391 ( 7.672 -0.574 0.000) 7.694 8.482 ( -67.635 -62.226 0.000) 91.905 15.446 ( 57.058 -123.234 0.000) 135.802 21.967 ( 2.432 -5.415 0.000) 5.936 23.906 ( 0.098 -1.186 0.000) 1.190 25.192 ( -29.260 46.003 0.000) 54.519 26.016 ( 2.835 -52.731 0.000) 52.807 27.323 ( -2.159 3.593 0.000) 4.192 28.074 ( 14.905 -3.960 0.000) 15.422 38.030 ( -3.279 3.692 0.000) 4.938 38.106 ( -5.343 1.061 0.000) 5.447 38.748 ( 8.831 -1.995 0.000) 9.054 39.179 ( -7.441 -12.421 0.000) 14.479 ======================= Grid point 40 (22/180) ======================= q-point: ( 0.44 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.272 ( -2.140 3.706 0.000) 4.280 2.681 ( -0.862 1.493 0.000) 1.723 2.963 ( 0.966 -1.673 0.000) 1.932 3.250 ( -3.524 6.103 0.000) 7.047 3.353 ( -0.475 0.823 0.000) 0.951 4.453 ( 2.308 -3.998 0.000) 4.617 7.535 ( 13.087 -22.667 0.000) 26.173 15.322 ( 70.427 -121.984 0.000) 140.855 21.961 ( 2.547 -4.412 0.000) 5.095 23.902 ( 0.644 -1.116 0.000) 1.289 25.166 ( -28.233 48.901 0.000) 56.466 25.773 ( 25.530 -44.220 0.000) 51.060 27.325 ( -2.411 4.175 0.000) 4.821 28.180 ( 5.729 -9.923 0.000) 11.459 38.027 ( -3.302 5.719 0.000) 6.604 38.058 ( -1.037 1.795 0.000) 2.073 38.859 ( 2.436 -4.219 0.000) 4.871 39.007 ( 4.254 -7.368 0.000) 8.508 ======================= Grid point 53 (23/180) ======================= q-point: ( 0.19 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.887 ( 7.051 12.213 0.000) 14.103 2.080 ( 7.833 13.568 0.000) 15.667 2.787 ( 5.718 9.904 0.000) 11.436 3.220 ( -2.982 -5.165 0.000) 5.964 3.578 ( 2.195 3.801 0.000) 4.389 3.774 ( 7.713 13.359 0.000) 15.425 14.135 ( -55.335 -95.844 0.000) 110.671 14.957 ( -34.986 -60.598 0.000) 69.972 21.924 ( -0.145 -0.252 0.000) 0.291 23.968 ( -0.998 -1.729 0.000) 1.996 25.604 ( 12.222 21.168 0.000) 24.443 26.972 ( 13.590 23.538 0.000) 27.179 27.351 ( -25.484 -44.139 0.000) 50.967 27.449 ( -3.226 -5.588 0.000) 6.452 38.147 ( 0.263 0.455 0.000) 0.525 38.339 ( -0.934 -1.619 0.000) 1.869 38.513 ( -0.109 -0.189 0.000) 0.218 39.742 ( -7.707 -13.349 0.000) 15.414 ======================= Grid point 54 (24/180) ======================= q-point: ( 0.25 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.100 ( 5.282 10.006 0.000) 11.314 2.331 ( 7.551 10.987 0.000) 13.332 2.976 ( 6.592 7.518 0.000) 9.999 3.116 ( -3.351 -5.010 0.000) 6.027 3.591 ( -4.722 5.281 0.000) 7.084 4.040 ( 11.168 5.914 0.000) 12.637 11.805 (-109.063 -75.755 0.000) 132.791 14.026 ( 18.160 -115.386 0.000) 116.807 21.901 ( 0.525 -3.941 0.000) 3.976 23.926 ( -1.197 -2.177 0.000) 2.484 25.906 ( -6.829 31.647 0.000) 32.375 26.422 ( -24.958 -56.023 0.000) 61.331 27.385 ( -1.434 0.120 0.000) 1.439 27.410 ( 19.502 7.613 0.000) 20.935 38.143 ( -2.186 2.131 0.000) 3.053 38.289 ( -3.470 -0.911 0.000) 3.587 38.517 ( 3.077 -2.962 0.000) 4.271 39.465 ( -8.760 -14.457 0.000) 16.904 ======================= Grid point 55 (25/180) ======================= q-point: ( 0.31 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.255 ( 2.808 7.511 0.000) 8.019 2.544 ( 6.420 8.336 0.000) 10.522 3.015 ( -3.046 -4.463 0.000) 5.403 3.153 ( 5.968 6.835 0.000) 9.074 3.536 ( -6.860 3.762 0.000) 7.824 4.244 ( 8.936 0.819 0.000) 8.973 9.253 (-100.261 -71.786 0.000) 123.311 13.295 ( 41.526 -135.524 0.000) 141.743 21.888 ( 1.999 -2.370 0.000) 3.100 23.894 ( -0.352 -1.496 0.000) 1.537 25.504 ( -12.179 -62.902 0.000) 64.070 26.017 ( -18.459 36.965 0.000) 41.318 27.388 ( -0.930 3.631 0.000) 3.748 27.750 ( 17.756 -3.390 0.000) 18.076 38.120 ( -3.486 3.634 0.000) 5.035 38.213 ( -4.983 0.624 0.000) 5.022 38.573 ( 7.644 -3.772 0.000) 8.524 39.178 ( -8.156 -14.497 0.000) 16.634 ======================= Grid point 56 (26/180) ======================= q-point: ( 0.38 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.337 ( -0.380 4.973 0.000) 4.987 2.694 ( 2.741 4.837 0.000) 5.560 2.939 ( -0.996 -3.096 0.000) 3.252 3.308 ( 4.413 7.071 0.000) 8.335 3.438 ( -7.835 1.741 0.000) 8.026 4.352 ( 5.073 -3.209 0.000) 6.002 7.399 ( -39.343 -44.202 0.000) 59.175 12.852 ( 66.040 -138.766 0.000) 153.679 21.914 ( 0.789 1.294 0.000) 1.515 23.883 ( 0.313 -0.998 0.000) 1.046 24.899 ( 14.414 -59.625 0.000) 61.342 26.036 ( -22.585 39.412 0.000) 45.424 27.408 ( -1.903 4.688 0.000) 5.060 27.930 ( 11.499 -10.556 0.000) 15.609 38.109 ( -2.304 4.499 0.000) 5.055 38.146 ( -4.561 2.778 0.000) 5.340 38.700 ( 10.683 -2.819 0.000) 11.048 38.923 ( -5.243 -13.453 0.000) 14.439 ======================= Grid point 70 (27/180) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 438 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.269 ( 4.148 7.184 0.000) 8.296 2.531 ( 5.448 9.435 0.000) 10.895 3.019 ( -2.794 -4.839 0.000) 5.587 3.133 ( 4.858 8.414 0.000) 9.716 3.629 ( -0.571 -0.988 0.000) 1.141 4.157 ( 3.303 5.722 0.000) 6.607 10.057 ( -60.531 -104.843 0.000) 121.062 11.959 ( -51.328 -88.903 0.000) 102.656 21.860 ( 0.400 0.693 0.000) 0.800 23.890 ( -0.792 -1.372 0.000) 1.584 25.288 ( -33.587 -58.175 0.000) 67.174 26.402 ( 10.807 18.718 0.000) 21.614 27.415 ( 1.452 2.515 0.000) 2.904 27.535 ( 3.267 5.659 0.000) 6.534 38.187 ( 1.196 2.071 0.000) 2.391 38.258 ( -1.150 -1.992 0.000) 2.300 38.471 ( -0.599 -1.037 0.000) 1.198 39.176 ( -8.650 -14.982 0.000) 17.299 ======================= Grid point 71 (28/180) ======================= q-point: ( 0.31 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.376 ( 1.540 4.816 0.000) 5.056 2.692 ( 4.011 6.764 0.000) 7.864 2.935 ( -2.114 -3.501 0.000) 4.090 3.295 ( 4.926 7.479 0.000) 8.956 3.570 ( -5.252 -0.152 0.000) 5.254 4.248 ( 3.990 -0.320 0.000) 4.003 7.997 ( -77.415 -52.277 0.000) 93.413 10.672 ( 22.976 -128.120 0.000) 130.163 21.946 ( 3.183 9.682 0.000) 10.192 23.873 ( -0.112 -0.696 0.000) 0.705 24.268 ( -13.997 -61.904 0.000) 63.466 26.642 ( -7.736 27.036 0.000) 28.121 27.466 ( 0.350 3.867 0.000) 3.882 27.633 ( 9.532 -8.277 0.000) 12.624 38.207 ( -2.810 4.214 0.000) 5.065 38.224 ( -2.106 1.592 0.000) 2.640 38.505 ( 7.245 -2.862 0.000) 7.790 38.895 ( -7.335 -14.226 0.000) 16.005 ======================= Grid point 72 (29/180) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 438 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.413 ( -1.560 2.702 0.000) 3.120 2.770 ( -1.734 3.003 0.000) 3.467 2.894 ( 0.823 -1.426 0.000) 1.646 3.415 ( -1.416 2.452 0.000) 2.832 3.483 ( -2.203 3.816 0.000) 4.406 4.280 ( 2.063 -3.573 0.000) 4.126 6.984 ( -3.773 6.535 0.000) 7.546 10.238 ( 71.376 -123.626 0.000) 142.751 22.056 ( -7.771 13.460 0.000) 15.543 23.800 ( 28.915 -50.081 0.000) 57.829 23.869 ( 0.241 -0.417 0.000) 0.482 26.703 ( -16.572 28.704 0.000) 33.144 27.489 ( -1.870 3.238 0.000) 3.739 27.676 ( 8.650 -14.982 0.000) 17.300 38.197 ( -1.282 2.220 0.000) 2.564 38.216 ( -3.767 6.525 0.000) 7.535 38.630 ( 3.880 -6.720 0.000) 7.759 38.687 ( 4.424 -7.662 0.000) 8.847 ======================= Grid point 88 (30/180) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.439 ( 0.951 1.647 0.000) 1.902 2.803 ( 2.534 4.390 0.000) 5.069 2.880 ( -1.341 -2.323 0.000) 2.682 3.430 ( 3.428 5.938 0.000) 6.857 3.535 ( -1.902 -3.295 0.000) 3.805 4.240 ( -0.180 -0.312 0.000) 0.360 7.431 ( -1.744 -3.020 0.000) 3.488 8.604 ( -42.392 -73.424 0.000) 84.783 22.293 ( 14.183 24.566 0.000) 28.366 23.194 ( -25.742 -44.586 0.000) 51.483 23.865 ( -0.085 -0.148 0.000) 0.170 27.068 ( 9.278 16.070 0.000) 18.556 27.443 ( -5.916 -10.247 0.000) 11.832 27.522 ( 0.943 1.633 0.000) 1.885 38.220 ( 0.004 0.007 0.000) 0.008 38.325 ( 2.582 4.472 0.000) 5.164 38.488 ( 1.388 2.405 0.000) 2.777 38.641 ( -6.492 -11.245 0.000) 12.985 ======================= Grid point 271 (31/180) ======================= q-point: ( 0.00 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.486 ( -0.000 0.000 23.342) 23.342 0.486 ( -0.000 0.000 23.342) 23.342 0.724 ( 0.000 -0.000 34.371) 34.371 2.830 ( 0.000 0.000 -2.804) 2.804 2.830 ( 0.000 0.000 -2.804) 2.804 3.557 ( 0.000 0.000 -2.130) 2.130 20.575 ( 0.000 -0.000 37.032) 37.032 20.917 ( -0.000 -0.000 3.667) 3.667 20.917 ( 0.000 0.000 3.667) 3.667 23.006 ( 0.000 0.000 -6.699) 6.699 23.006 ( -0.000 0.000 -6.699) 6.699 23.721 ( 0.000 -0.000 19.288) 19.288 28.775 ( 0.000 0.000 -0.964) 0.964 28.915 ( 0.000 -0.000 -0.146) 0.146 38.031 ( 0.000 0.000 0.908) 0.908 38.031 ( 0.000 0.000 0.908) 0.908 38.275 ( 0.000 -0.000 -0.394) 0.394 38.275 ( 0.000 0.000 -0.394) 0.394 ======================= Grid point 272 (32/180) ======================= q-point: ( 0.06 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 680 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.628 ( 11.026 6.366 17.809) 21.892 0.667 ( 13.251 7.650 16.815) 22.734 1.029 ( 23.072 13.320 23.431) 35.479 2.850 ( 1.764 1.018 -2.802) 3.464 2.888 ( 5.178 2.989 -3.214) 6.788 3.546 ( -0.958 -0.553 -1.719) 2.045 18.507 ( -75.591 -43.643 103.284) 135.227 20.175 ( -30.893 -17.836 32.157) 48.027 21.026 ( 9.285 5.361 3.724) 11.350 23.086 ( 6.851 3.955 -6.502) 10.240 23.456 ( 35.101 20.266 -1.032) 40.544 24.816 ( 24.161 13.949 -7.732) 28.950 28.789 ( -10.751 -6.207 -0.254) 12.417 28.854 ( 2.160 1.247 -14.118) 14.337 38.045 ( 1.142 0.659 0.891) 1.591 38.090 ( 5.007 2.891 1.011) 5.869 38.286 ( 0.936 0.540 -0.393) 1.150 39.445 ( 45.705 26.388 -51.039) 73.418 ======================= Grid point 273 (33/180) ======================= q-point: ( 0.12 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 680 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( 13.939 8.048 11.646) 19.867 1.006 ( 16.050 9.266 10.143) 21.127 1.607 ( 26.539 15.322 14.098) 33.732 2.904 ( 2.889 1.668 -2.788) 4.347 3.051 ( 8.876 5.125 -4.631) 11.247 3.519 ( -1.288 -0.744 -0.147) 1.495 17.597 ( -23.018 -13.289 66.464) 71.581 19.372 ( -37.127 -21.435 29.065) 51.794 21.306 ( 14.740 8.510 3.803) 17.440 23.289 ( 10.523 6.075 -6.041) 13.570 24.370 ( 41.540 23.983 4.698) 48.195 25.065 ( 6.406 3.699 9.819) 12.294 28.463 ( -17.300 -9.988 -0.308) 19.978 28.840 ( -3.405 -1.966 -14.353) 14.882 38.076 ( 1.492 0.861 0.832) 1.913 38.236 ( 7.403 4.274 1.233) 8.637 38.309 ( 0.852 0.492 -0.390) 1.058 39.991 ( 10.030 5.791 -28.778) 31.021 ======================= Grid point 274 (34/180) ======================= q-point: ( 0.19 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 680 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.233 ( 13.859 8.001 8.044) 17.910 1.368 ( 15.914 9.188 5.961) 19.319 2.177 ( 23.617 13.635 9.607) 28.913 2.973 ( 3.077 1.777 -2.733) 4.483 3.245 ( 6.438 3.717 -8.088) 10.986 3.520 ( 3.135 1.810 3.756) 5.216 16.934 ( -43.811 -25.294 48.087) 69.796 18.700 ( -18.684 -10.787 30.173) 37.093 21.646 ( 14.683 8.477 3.695) 17.352 23.524 ( 9.687 5.593 -5.619) 12.518 24.847 ( -0.123 -0.071 13.418) 13.419 25.607 ( 42.228 24.380 8.098) 49.429 28.055 ( -18.083 -10.440 -0.544) 20.888 28.690 ( -10.282 -5.936 -11.185) 16.311 38.103 ( 0.670 0.387 0.722) 1.059 38.315 ( -0.501 -0.289 -0.383) 0.694 38.402 ( 7.057 4.074 1.394) 8.267 40.071 ( -1.283 -0.741 -15.605) 15.675 ======================= Grid point 275 (35/180) ======================= q-point: ( 0.25 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 680 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.534 ( 12.742 7.357 5.830) 15.826 1.714 ( 14.729 8.504 3.140) 17.295 2.650 ( 18.216 10.517 7.087) 22.195 3.036 ( 2.446 1.412 -2.607) 3.844 3.279 ( -2.025 -1.169 -6.323) 6.741 3.712 ( 12.356 7.134 2.652) 14.512 15.561 ( -75.708 -43.710 45.975) 98.772 18.502 ( -2.401 -1.386 28.511) 28.645 21.932 ( 10.207 5.893 3.218) 12.217 23.699 ( 5.427 3.134 -5.530) 8.358 24.732 ( -8.000 -4.619 15.215) 17.799 26.566 ( 40.449 23.353 6.985) 47.226 27.684 ( -14.407 -8.318 -0.903) 16.660 28.369 ( -18.117 -10.460 -7.250) 22.140 38.100 ( -1.035 -0.597 0.577) 1.327 38.282 ( -2.429 -1.402 -0.376) 2.829 38.544 ( 5.580 3.222 1.359) 6.585 39.972 ( -7.034 -4.061 -9.446) 12.458 ======================= Grid point 276 (36/180) ======================= q-point: ( 0.31 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 680 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.801 ( 10.914 6.301 4.368) 13.338 2.026 ( 13.027 7.521 0.946) 15.072 2.989 ( 11.532 6.658 4.430) 14.033 3.079 ( 1.382 0.798 -2.403) 2.884 3.214 ( -2.804 -1.619 -2.324) 3.986 4.007 ( 13.023 7.519 0.519) 15.047 13.644 ( -92.557 -53.438 52.283) 118.979 18.484 ( -0.426 -0.246 23.937) 23.942 22.094 ( 4.240 2.448 2.356) 5.434 23.763 ( 0.404 0.233 -5.887) 5.906 24.523 ( -10.058 -5.807 14.775) 18.793 27.372 ( 29.326 16.931 4.785) 34.199 27.423 ( -7.570 -4.371 -0.876) 8.785 27.896 ( -22.977 -13.266 -2.683) 26.667 38.056 ( -2.765 -1.597 0.442) 3.224 38.210 ( -3.763 -2.172 -0.380) 4.361 38.656 ( 4.458 2.574 1.085) 5.261 39.772 ( -10.414 -6.013 -6.079) 13.475 ======================= Grid point 277 (37/180) ======================= q-point: ( 0.38 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 680 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.018 ( 8.247 4.761 3.392) 10.109 2.296 ( 10.869 6.275 -1.098) 12.599 3.080 ( -2.664 -1.538 -3.845) 4.925 3.099 ( 0.376 0.217 -2.153) 2.196 3.260 ( 6.533 3.772 7.168) 10.406 4.271 ( 10.027 5.789 -0.895) 11.613 11.527 ( -92.131 -53.192 62.580) 123.425 18.462 ( -1.602 -0.925 18.243) 18.337 22.135 ( -0.134 -0.078 1.313) 1.322 23.732 ( -2.682 -1.549 -6.554) 7.249 24.303 ( -9.037 -5.218 14.119) 17.557 27.279 ( -4.410 -2.546 -1.030) 5.195 27.356 ( -21.805 -12.589 0.115) 25.179 27.961 ( 19.962 11.525 4.287) 23.445 37.983 ( -3.437 -1.985 0.364) 3.986 38.124 ( -3.698 -2.135 -0.409) 4.289 38.752 ( 4.312 2.490 0.606) 5.016 39.522 ( -11.368 -6.563 -3.903) 13.694 ======================= Grid point 278 (38/180) ======================= q-point: ( 0.44 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 680 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.164 ( 4.555 2.630 2.811) 5.964 2.505 ( 7.303 4.217 -3.325) 9.065 3.009 ( -2.842 -1.641 -2.871) 4.360 3.100 ( -0.115 -0.066 -1.937) 1.942 3.383 ( 3.903 2.253 7.543) 8.787 4.443 ( 5.096 2.942 -2.122) 6.256 9.720 ( -62.738 -36.222 74.630) 104.008 18.421 ( -1.698 -0.980 12.971) 13.118 22.113 ( -1.310 -0.757 0.449) 1.578 23.667 ( -2.542 -1.468 -7.197) 7.773 24.138 ( -5.245 -3.028 13.988) 15.242 26.933 ( -13.890 -8.019 4.292) 16.603 27.228 ( -1.144 -0.661 -1.865) 2.286 28.295 ( 9.747 5.627 2.622) 11.556 37.915 ( -2.367 -1.367 0.345) 2.755 38.054 ( -2.263 -1.306 -0.451) 2.651 38.855 ( 4.817 2.781 -0.007) 5.563 39.282 ( -9.485 -5.476 -2.385) 11.209 ======================= Grid point 279 (39/180) ======================= q-point: (-0.50 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.216 ( 0.000 0.000 2.615) 2.615 2.595 ( -0.000 -0.000 -4.722) 4.722 2.973 ( 0.000 0.000 -2.315) 2.315 3.098 ( 0.000 0.000 -1.850) 1.850 3.428 ( 0.000 0.000 7.751) 7.751 4.499 ( 0.000 0.000 -2.719) 2.719 8.969 ( 0.000 0.000 81.090) 81.090 18.399 ( 0.000 0.000 10.730) 10.730 22.095 ( 0.000 0.000 0.113) 0.113 23.636 ( 0.000 0.000 -7.462) 7.462 24.078 ( 0.000 0.000 14.088) 14.088 26.771 ( 0.000 0.000 5.516) 5.516 27.217 ( 0.000 0.000 -1.845) 1.845 28.404 ( 0.000 0.000 2.021) 2.021 37.887 ( 0.000 0.000 0.346) 0.346 38.028 ( 0.000 0.000 -0.471) 0.471 38.935 ( 0.000 0.000 -0.467) 0.467 39.148 ( 0.000 0.000 -1.633) 1.633 ======================= Grid point 289 (40/180) ======================= q-point: ( 0.06 0.06 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 680 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( 8.105 14.039 12.899) 20.716 0.908 ( 9.030 15.640 11.539) 21.431 1.443 ( 15.101 26.156 16.055) 34.205 2.909 ( 2.558 4.430 -3.136) 6.001 2.980 ( 3.869 6.701 -3.747) 8.597 3.526 ( -0.818 -1.416 -0.771) 1.808 17.757 ( -14.934 -25.867 74.995) 80.725 19.574 ( -23.634 -40.936 29.180) 55.550 21.217 ( 7.846 13.589 3.891) 16.167 23.245 ( 6.843 11.852 -6.380) 15.099 24.114 ( 25.052 43.391 3.655) 50.237 25.022 ( 3.163 5.479 7.118) 9.523 28.565 ( -9.283 -16.078 -0.279) 18.567 28.852 ( -1.297 -2.246 -14.831) 15.056 38.069 ( 0.952 1.649 0.870) 2.093 38.190 ( 3.978 6.890 1.156) 8.040 38.308 ( 0.844 1.462 -0.392) 1.733 39.913 ( 8.985 15.563 -34.471) 38.874 ======================= Grid point 290 (41/180) ======================= q-point: ( 0.12 0.06 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( 10.283 13.360 8.948) 19.087 1.238 ( 12.307 13.846 7.008) 19.806 1.968 ( 18.971 20.165 11.032) 29.803 3.000 ( 0.693 8.246 -3.091) 8.834 3.147 ( 8.670 4.391 -6.019) 11.431 3.501 ( -0.091 -0.799 1.886) 2.051 17.331 ( -22.778 -13.627 52.407) 58.746 18.709 ( -22.260 -47.048 29.061) 59.612 21.519 ( 11.640 12.551 4.077) 17.596 23.507 ( 7.220 15.248 -5.582) 17.770 24.915 ( 6.107 24.893 10.002) 27.513 25.188 ( 28.306 14.358 10.156) 33.324 28.202 ( -13.957 -15.947 -0.491) 21.197 28.746 ( -5.739 -8.268 -12.289) 15.885 38.101 ( 0.786 1.534 0.817) 1.907 38.330 ( 1.176 2.270 0.089) 2.558 38.339 ( 4.328 5.010 0.837) 6.673 40.065 ( 1.344 1.039 -19.238) 19.313 ======================= Grid point 291 (42/180) ======================= q-point: ( 0.19 0.06 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( 10.293 12.038 6.380) 17.075 1.578 ( 12.879 11.957 3.882) 17.997 2.442 ( 17.757 12.582 7.916) 23.158 3.086 ( -0.915 9.375 -3.304) 9.982 3.283 ( 2.030 0.944 -7.388) 7.720 3.574 ( 9.312 3.441 4.348) 10.838 16.387 ( -65.648 -31.048 43.134) 84.464 18.140 ( 10.037 -48.200 30.093) 57.703 21.817 ( 10.739 8.280 4.089) 14.164 23.747 ( 2.879 15.219 -4.145) 16.034 24.920 ( -10.821 8.478 13.918) 19.562 26.099 ( 41.550 25.481 7.605) 49.331 27.823 ( -13.558 -12.618 -0.826) 18.540 28.481 ( -11.880 -16.215 -8.629) 21.875 38.117 ( -0.570 0.999 0.702) 1.347 38.326 ( -2.319 1.199 -0.363) 2.636 38.477 ( 5.553 3.200 1.343) 6.548 40.019 ( -3.974 -4.756 -11.527) 13.088 ======================= Grid point 292 (43/180) ======================= q-point: ( 0.25 0.06 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.710 ( 9.399 10.369 4.663) 14.752 1.898 ( 12.192 10.139 1.563) 15.934 2.800 ( 14.223 5.311 5.476) 16.139 3.138 ( -1.934 5.018 -4.948) 7.308 3.276 ( -3.220 3.942 -1.300) 5.254 3.838 ( 14.493 5.656 1.426) 15.622 14.652 ( -88.786 -50.841 45.631) 112.027 17.945 ( 23.444 -56.203 25.881) 66.168 22.021 ( 6.818 2.793 3.803) 8.291 23.887 ( -2.231 12.637 -2.124) 13.007 24.788 ( -16.697 12.533 12.001) 24.081 26.976 ( 36.108 18.266 6.257) 40.946 27.523 ( -9.950 -7.549 -1.159) 12.544 28.035 ( -16.836 -24.564 -4.311) 30.090 38.097 ( -2.525 0.413 0.544) 2.616 38.275 ( -4.571 0.497 -0.365) 4.612 38.587 ( 5.270 0.872 1.210) 5.477 39.856 ( -7.695 -7.931 -7.415) 13.308 ======================= Grid point 293 (44/180) ======================= q-point: ( 0.31 0.06 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.947 ( 7.701 8.440 3.548) 11.964 2.182 ( 10.820 8.297 -0.427) 13.641 3.024 ( 8.415 1.459 2.657) 8.944 3.106 ( -2.775 -2.281 -5.573) 6.631 3.296 ( -2.227 9.291 3.642) 10.225 4.128 ( 13.009 4.917 -0.234) 13.909 12.518 ( -94.620 -63.368 53.119) 125.659 17.785 ( 30.286 -70.230 19.449) 78.916 22.103 ( 2.630 -1.599 3.170) 4.418 23.935 ( -5.209 11.473 0.341) 12.604 24.606 ( -22.128 17.677 8.464) 29.559 27.340 ( -5.607 -2.774 -1.537) 6.441 27.449 ( -14.010 -28.437 -0.921) 31.715 27.676 ( 24.254 8.294 5.753) 26.270 38.044 ( -4.075 0.414 0.396) 4.115 38.189 ( -5.504 -0.178 -0.365) 5.519 38.678 ( 5.511 -0.346 0.859) 5.588 39.621 ( -9.621 -9.464 -4.855) 14.342 ======================= Grid point 294 (45/180) ======================= q-point: ( 0.38 0.06 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.127 ( 4.939 6.272 2.958) 8.513 2.419 ( 8.650 6.214 -2.464) 10.932 3.026 ( -2.631 -3.510 -4.314) 6.152 3.122 ( 1.143 2.984 0.166) 3.200 3.364 ( 1.224 5.385 6.330) 8.400 4.351 ( 8.810 2.470 -1.490) 9.270 10.398 ( -77.029 -63.602 63.406) 118.317 17.611 ( 37.936 -82.390 12.673) 91.585 22.098 ( 0.405 -3.486 2.296) 4.194 23.963 ( -5.280 13.552 3.059) 14.863 24.396 ( -25.089 21.602 4.661) 33.434 26.918 ( -9.137 -32.063 4.219) 33.605 27.263 ( -2.791 0.636 -1.749) 3.355 28.109 ( 17.320 3.492 3.289) 17.972 37.979 ( -4.418 1.504 0.299) 4.676 38.099 ( -4.433 -0.516 -0.362) 4.478 38.773 ( 6.319 -0.262 0.316) 6.333 39.365 ( -9.150 -9.525 -3.055) 13.557 ======================= Grid point 295 (46/180) ======================= q-point: ( 0.44 0.06 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.228 ( 0.921 3.809 2.783) 4.806 2.577 ( 3.766 3.006 -4.439) 6.552 2.963 ( -0.757 -2.633 -3.397) 4.365 3.145 ( -2.160 4.396 -0.736) 4.953 3.422 ( 1.185 1.447 7.528) 7.757 4.465 ( 3.626 -0.623 -2.490) 4.442 8.959 ( -24.215 -41.649 73.107) 87.553 17.489 ( 46.464 -87.499 8.073) 99.399 22.071 ( 0.739 -3.156 1.597) 3.613 24.034 ( -1.614 12.829 7.669) 15.033 24.199 ( -26.201 28.354 -0.439) 38.609 26.583 ( 5.158 -27.383 7.061) 28.745 27.243 ( -1.657 2.206 -1.745) 3.265 28.323 ( 7.827 -2.679 2.088) 8.533 37.935 ( -3.324 3.282 0.255) 4.679 38.041 ( -1.813 -0.065 -0.359) 1.850 38.884 ( 5.981 0.181 -0.330) 5.993 39.151 ( -4.882 -7.869 -1.816) 9.437 ======================= Grid point 306 (47/180) ======================= q-point: ( 0.12 0.12 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 680 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( 8.300 14.377 6.564) 17.851 1.524 ( 8.802 15.246 3.860) 18.023 2.347 ( 10.415 18.039 8.436) 22.473 3.206 ( 1.309 2.267 -8.466) 8.861 3.213 ( 6.811 11.796 -2.927) 13.932 3.505 ( 1.113 1.928 5.061) 5.529 17.006 ( -14.985 -25.955 42.536) 52.034 17.578 ( -36.726 -63.612 29.704) 79.231 21.761 ( 6.693 11.593 4.700) 14.188 23.807 ( 7.834 13.570 -2.992) 15.952 25.123 ( 2.756 4.773 12.713) 13.856 25.804 ( 22.957 39.763 7.959) 46.599 27.879 ( -9.478 -16.417 -0.852) 18.976 28.496 ( -10.357 -17.940 -8.963) 22.571 38.129 ( 0.651 1.128 0.805) 1.531 38.356 ( 0.374 0.649 -0.293) 0.804 38.442 ( 2.715 4.702 1.222) 5.565 40.027 ( -2.792 -4.836 -12.511) 13.701 ======================= Grid point 307 (48/180) ======================= q-point: ( 0.19 0.12 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( 7.894 12.908 4.745) 15.857 1.820 ( 9.912 12.689 1.348) 16.158 2.660 ( 10.496 10.147 6.342) 15.917 3.194 ( -2.148 -1.087 -8.166) 8.513 3.412 ( -1.727 14.170 -0.004) 14.275 3.639 ( 13.286 3.036 3.168) 13.991 15.691 ( -88.918 -42.331 36.668) 105.085 16.847 ( 21.666 -82.144 30.021) 90.102 21.947 ( 5.465 4.783 5.442) 9.075 23.992 ( 1.705 7.822 2.072) 8.270 25.206 ( -7.456 20.077 7.833) 22.804 26.582 ( 30.851 24.047 7.397) 39.808 27.593 ( -8.265 -10.368 -1.208) 13.314 28.040 ( -16.241 -29.183 -4.725) 33.731 38.138 ( -0.982 1.063 0.707) 1.611 38.347 ( -2.326 0.536 -0.298) 2.406 38.518 ( 3.145 1.022 1.157) 3.503 39.885 ( -5.837 -8.959 -8.425) 13.613 ======================= Grid point 308 (49/180) ======================= q-point: ( 0.25 0.12 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( 6.731 11.009 3.414) 13.347 2.099 ( 9.685 10.293 -0.604) 14.146 2.903 ( 9.201 5.952 4.883) 11.997 3.127 ( -2.885 -3.410 -6.750) 8.094 3.467 ( -5.358 11.506 2.904) 13.020 3.933 ( 15.142 4.392 0.163) 15.767 13.542 (-101.342 -64.141 39.984) 126.424 16.395 ( 29.107 -99.814 21.981) 106.269 22.035 ( 3.088 -1.122 6.036) 6.872 24.041 ( -0.983 2.818 6.902) 7.520 25.242 ( -18.160 30.724 1.885) 35.739 27.247 ( 21.940 4.928 2.347) 22.609 27.404 ( -10.682 -18.735 0.376) 21.569 27.432 ( -5.678 -18.002 1.950) 18.977 38.115 ( -3.046 1.326 0.528) 3.364 38.288 ( -5.032 0.522 -0.316) 5.069 38.576 ( 4.541 -1.826 0.991) 4.993 39.666 ( -8.004 -11.400 -5.751) 15.070 ======================= Grid point 309 (50/180) ======================= q-point: ( 0.31 0.12 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.118 ( 4.957 8.820 2.755) 10.486 2.342 ( 8.512 7.993 -2.351) 11.911 3.036 ( -2.615 -3.690 -5.279) 6.951 3.092 ( 6.035 4.752 3.631) 8.496 3.470 ( -5.272 7.743 3.964) 10.172 4.199 ( 11.838 2.415 -0.960) 12.120 11.152 ( -95.617 -77.045 45.296) 130.883 15.907 ( 40.194 -118.288 12.478) 125.551 22.044 ( 1.323 -3.795 6.103) 7.308 24.042 ( -0.551 1.028 10.589) 10.653 25.188 ( -25.953 35.253 -4.349) 43.992 26.701 ( -12.749 -44.963 6.799) 47.227 27.320 ( -2.607 0.736 -1.934) 3.329 27.797 ( 22.272 2.780 4.337) 22.860 38.069 ( -4.002 2.058 0.339) 4.513 38.196 ( -6.282 0.719 -0.294) 6.330 38.645 ( 6.576 -2.832 0.619) 7.186 39.407 ( -8.548 -12.325 -3.788) 15.470 ======================= Grid point 310 (51/180) ======================= q-point: ( 0.38 0.12 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.254 ( 2.082 6.576 2.901) 7.483 2.533 ( 5.951 5.425 -4.105) 9.038 2.955 ( -1.935 -3.713 -4.597) 6.218 3.215 ( 1.498 6.394 2.199) 6.925 3.449 ( -3.087 3.260 5.696) 7.252 4.367 ( 7.023 -0.772 -1.926) 7.323 9.060 ( -56.849 -72.323 52.132) 105.736 15.503 ( 56.080 -128.413 4.318) 140.191 22.024 ( 0.736 -3.188 5.584) 6.472 24.049 ( 0.618 0.107 13.442) 13.457 25.078 ( -26.715 35.210 -10.309) 45.384 26.162 ( 0.086 -40.407 13.779) 42.691 27.306 ( -2.043 3.571 -1.753) 4.472 28.098 ( 14.331 -4.461 2.382) 15.197 38.032 ( -3.339 3.626 0.168) 4.932 38.104 ( -5.323 1.149 -0.205) 5.450 38.748 ( 8.490 -2.164 0.008) 8.762 39.154 ( -6.868 -11.998 -2.273) 14.010 ======================= Grid point 311 (52/180) ======================= q-point: ( 0.44 0.12 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 680 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.306 ( -2.334 4.042 3.234) 5.678 2.619 ( -0.736 1.275 -5.117) 5.325 2.916 ( 1.211 -2.097 -4.235) 4.879 3.258 ( -3.910 6.772 0.461) 7.833 3.439 ( -0.395 0.684 7.466) 7.508 4.421 ( 2.174 -3.766 -2.493) 5.013 8.166 ( 21.144 -36.623 56.335) 70.441 15.344 ( 72.801 -126.095 1.017) 145.606 22.014 ( 1.140 -1.975 5.205) 5.683 24.057 ( 0.496 -0.859 14.680) 14.714 25.016 ( -20.679 35.817 -12.875) 43.315 25.961 ( 16.832 -29.154 16.751) 37.601 27.308 ( -2.413 4.179 -1.674) 5.108 28.196 ( 5.845 -10.125 1.671) 11.810 38.027 ( -3.246 5.622 0.059) 6.492 38.056 ( -1.112 1.926 -0.115) 2.227 38.853 ( 2.457 -4.255 -0.580) 4.948 38.992 ( 4.181 -7.242 -1.388) 8.477 ======================= Grid point 324 (53/180) ======================= q-point: ( 0.19 0.19 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 680 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( 6.693 11.593 3.513) 13.839 2.065 ( 7.096 12.291 -1.098) 14.235 2.851 ( 5.613 9.721 5.559) 12.526 3.135 ( -2.368 -4.102 -7.091) 8.527 3.646 ( 1.843 3.192 5.251) 6.416 3.751 ( 7.739 13.404 -2.081) 15.617 14.457 ( -56.262 -97.448 29.263) 116.266 15.269 ( -37.604 -65.132 28.158) 80.306 22.000 ( 0.506 0.876 7.403) 7.472 24.060 ( 0.261 0.452 8.158) 8.174 25.596 ( 9.766 16.916 -0.590) 19.542 27.032 ( 12.620 21.858 5.765) 25.889 27.358 ( -23.004 -39.844 1.354) 46.028 27.440 ( -2.830 -4.901 -0.837) 5.721 38.153 ( 0.213 0.369 0.617) 0.750 38.337 ( -0.924 -1.600 -0.227) 1.862 38.522 ( -0.156 -0.271 0.965) 1.014 39.677 ( -7.060 -12.227 -6.151) 15.401 ======================= Grid point 325 (54/180) ======================= q-point: ( 0.25 0.19 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.126 ( 5.094 9.699 2.637) 11.268 2.294 ( 7.231 9.670 -2.957) 12.432 3.036 ( 4.011 5.429 2.685) 7.264 3.050 ( -0.532 -2.072 -3.436) 4.047 3.645 ( -5.505 5.866 4.402) 9.170 4.022 ( 11.692 5.123 -1.524) 12.856 12.116 (-104.891 -83.696 28.244) 137.131 14.211 ( 11.924 -119.391 16.336) 121.092 21.997 ( 0.431 -2.042 9.296) 9.527 24.049 ( -0.542 -0.798 11.523) 11.563 25.768 ( -10.594 13.501 -11.558) 20.691 26.574 ( -20.402 -36.532 13.298) 43.905 27.331 ( 3.645 0.413 -3.132) 4.823 27.495 ( 13.694 6.164 6.044) 16.188 38.148 ( -2.257 2.028 0.419) 3.063 38.286 ( -3.514 -0.858 -0.224) 3.624 38.525 ( 2.991 -3.045 0.799) 4.342 39.419 ( -8.128 -13.711 -4.333) 16.518 ======================= Grid point 326 (55/180) ======================= q-point: ( 0.31 0.19 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.281 ( 3.153 7.665 2.588) 8.683 2.491 ( 6.181 7.248 -4.350) 10.472 2.956 ( -2.660 -4.244 -5.200) 7.220 3.214 ( 5.482 7.362 4.989) 10.447 3.585 ( -7.129 4.018 4.293) 9.241 4.225 ( 8.902 0.405 -1.728) 9.077 9.559 ( -93.154 -84.314 27.588) 128.637 13.338 ( 37.313 -141.590 3.111) 146.457 21.995 ( 0.814 -0.041 10.191) 10.223 24.039 ( 0.188 -0.647 13.665) 13.682 25.382 ( -12.842 -40.094 -10.663) 43.429 26.185 ( -17.035 16.254 15.134) 27.990 27.363 ( -0.057 3.290 -2.450) 4.103 27.784 ( 16.312 -3.880 3.347) 17.098 38.123 ( -3.536 3.549 0.235) 5.016 38.211 ( -4.971 0.673 -0.201) 5.021 38.577 ( 7.353 -3.875 0.404) 8.321 39.149 ( -7.571 -13.950 -2.782) 16.114 ======================= Grid point 327 (56/180) ======================= q-point: ( 0.38 0.19 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.375 ( 0.000 5.640 3.658) 6.722 2.629 ( 2.599 4.306 -5.387) 7.370 2.885 ( -0.759 -3.303 -4.814) 5.887 3.360 ( 2.399 8.053 3.630) 9.153 3.492 ( -6.400 1.265 5.229) 8.361 4.326 ( 4.742 -3.293 -2.239) 6.192 7.709 ( -29.070 -61.192 27.776) 73.220 12.798 ( 66.395 -144.961 -5.969) 159.554 22.018 ( -0.855 3.712 9.964) 10.667 24.040 ( 0.533 -0.568 14.943) 14.963 24.887 ( 11.242 -49.445 -2.314) 50.759 26.122 ( -19.742 31.530 9.245) 38.332 27.390 ( -1.660 4.630 -1.840) 5.251 27.945 ( 11.155 -10.991 1.558) 15.737 38.110 ( -2.364 4.468 0.088) 5.056 38.145 ( -4.505 2.800 -0.100) 5.305 38.696 ( 10.276 -2.990 -0.318) 10.706 38.908 ( -4.802 -13.028 -1.491) 13.965 ======================= Grid point 341 (57/180) ======================= q-point: ( 0.25 0.25 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 680 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.293 ( 4.237 7.339 2.442) 8.819 2.473 ( 4.983 8.631 -4.768) 11.048 2.958 ( -2.604 -4.510 -5.363) 7.475 3.201 ( 4.962 8.594 5.598) 11.394 3.688 ( -0.597 -1.034 5.097) 5.235 4.131 ( 3.227 5.589 -2.406) 6.887 10.210 ( -64.814 -112.261 13.683) 130.348 12.032 ( -55.845 -96.726 5.921) 111.846 21.989 ( 1.201 2.081 12.333) 12.565 24.033 ( -0.355 -0.614 13.635) 13.654 25.245 ( -28.807 -49.895 -4.756) 57.810 26.494 ( 7.310 12.662 9.616) 17.499 27.363 ( 1.712 2.965 -4.081) 5.327 27.595 ( 2.420 4.192 4.950) 6.924 38.189 ( 1.103 1.911 0.152) 2.211 38.257 ( -1.136 -1.968 -0.140) 2.276 38.478 ( -0.655 -1.134 0.648) 1.461 39.144 ( -8.246 -14.283 -3.021) 16.767 ======================= Grid point 342 (58/180) ======================= q-point: ( 0.31 0.25 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.411 ( 2.261 5.692 3.391) 7.000 2.623 ( 3.920 6.307 -5.720) 9.374 2.877 ( -2.076 -3.658 -5.102) 6.612 3.364 ( 4.777 7.708 5.698) 10.710 3.625 ( -5.806 0.105 4.781) 7.522 4.221 ( 4.127 -0.659 -2.512) 4.876 8.028 ( -74.993 -66.912 2.308) 100.531 10.581 ( 18.588 -135.598 -9.346) 137.185 22.091 ( 2.519 11.124 13.616) 17.762 24.027 ( 0.263 -0.945 14.690) 14.723 24.327 ( -12.790 -56.548 4.828) 58.177 26.677 ( -8.147 24.968 4.104) 26.582 27.432 ( 2.016 3.294 -3.111) 4.959 27.660 ( 7.670 -8.435 2.557) 11.684 38.207 ( -2.749 4.036 -0.018) 4.883 38.223 ( -2.083 1.599 -0.124) 2.629 38.507 ( 6.861 -2.935 0.230) 7.466 38.877 ( -6.907 -13.686 -1.785) 15.434 ======================= Grid point 343 (59/180) ======================= q-point: ( 0.38 0.25 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 680 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.464 ( -1.871 3.241 4.896) 6.163 2.699 ( -1.668 2.889 -5.974) 6.843 2.834 ( 1.042 -1.805 -5.311) 5.706 3.493 ( -1.225 2.121 6.652) 7.089 3.523 ( -2.870 4.971 3.286) 6.614 4.252 ( 2.181 -3.778 -2.614) 5.086 6.957 ( 5.099 -8.832 -3.197) 10.688 10.066 ( 74.400 -128.865 -16.908) 149.758 22.199 ( -8.575 14.853 13.356) 21.738 23.892 ( 27.142 -47.011 7.991) 54.868 24.033 ( 0.146 -0.253 15.510) 15.512 26.725 ( -15.876 27.499 2.778) 31.874 27.469 ( -1.758 3.045 -2.043) 4.066 27.685 ( 8.737 -15.133 1.029) 17.505 38.197 ( -1.294 2.241 -0.065) 2.589 38.216 ( -3.671 6.358 -0.067) 7.342 38.624 ( 3.827 -6.629 -0.545) 7.674 38.679 ( 4.307 -7.460 -0.782) 8.649 ======================= Grid point 359 (60/180) ======================= q-point: ( 0.31 0.31 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 680 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.496 ( 1.490 2.582 5.323) 6.101 2.732 ( 2.597 4.499 -6.091) 8.005 2.816 ( -1.568 -2.716 -5.608) 6.425 3.500 ( 3.339 5.784 5.921) 8.925 3.594 ( -1.728 -2.994 5.179) 6.227 4.208 ( -0.267 -0.462 -3.072) 3.118 7.233 ( -5.732 -9.928 -19.288) 22.437 8.382 ( -45.162 -78.223 -21.719) 92.899 22.449 ( 13.983 24.219 14.405) 31.457 23.316 ( -24.292 -42.075 11.016) 49.817 24.030 ( -0.041 -0.072 15.677) 15.677 27.081 ( 8.949 15.501 1.749) 17.984 27.438 ( -3.936 -6.817 -0.543) 7.891 27.510 ( -1.140 -1.975 -0.888) 2.447 38.220 ( 0.015 0.026 -0.032) 0.044 38.319 ( 2.455 4.252 -0.536) 4.939 38.488 ( 1.263 2.187 0.046) 2.526 38.633 ( -6.187 -10.717 -0.801) 12.401 ======================= Grid point 542 (61/180) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( 0.000 -0.000 22.096) 22.096 0.956 ( 0.000 -0.000 22.096) 22.096 1.401 ( -0.000 0.000 31.129) 31.129 2.742 ( 0.000 -0.000 -5.672) 5.672 2.742 ( 0.000 0.000 -5.672) 5.672 3.489 ( 0.000 -0.000 -4.634) 4.634 21.031 ( 0.000 -0.000 7.402) 7.402 21.031 ( -0.000 0.000 7.402) 7.402 21.611 ( 0.000 -0.000 60.738) 60.738 22.807 ( 0.000 0.000 -12.303) 12.303 22.807 ( 0.000 -0.000 -12.303) 12.303 24.250 ( 0.000 0.000 30.031) 30.031 28.738 ( 0.000 -0.000 -2.720) 2.720 28.902 ( -0.000 0.000 -1.412) 1.412 38.057 ( 0.000 -0.000 1.612) 1.612 38.057 ( -0.000 0.000 1.612) 1.612 38.262 ( -0.000 -0.000 -0.790) 0.790 38.262 ( -0.000 0.000 -0.790) 0.790 ======================= Grid point 543 (62/180) ======================= q-point: ( 0.06 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( 6.309 3.642 20.215) 21.487 1.051 ( 7.740 4.469 19.501) 21.451 1.570 ( 14.128 8.157 27.171) 31.693 2.763 ( 1.777 1.026 -5.658) 6.019 2.792 ( 4.291 2.477 -6.120) 7.874 3.489 ( 0.114 0.066 -3.939) 3.941 20.046 ( -57.386 -33.132 50.022) 83.025 21.002 ( -39.315 -22.699 42.788) 62.384 21.141 ( 9.392 5.423 7.475) 13.172 22.893 ( 7.324 4.228 -11.965) 14.652 23.490 ( 45.354 26.185 6.909) 52.824 24.868 ( 32.551 18.793 13.053) 39.789 28.642 ( -6.165 -3.560 -7.095) 10.051 28.775 ( -10.867 -6.274 -1.508) 12.638 38.070 ( 1.098 0.634 1.586) 2.030 38.120 ( 5.295 3.057 1.863) 6.391 38.274 ( 0.938 0.542 -0.789) 1.340 38.767 ( 33.703 19.459 -19.137) 43.368 ======================= Grid point 544 (63/180) ======================= q-point: ( 0.12 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 690 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( 9.843 5.683 16.416) 19.967 1.270 ( 11.170 6.449 14.718) 19.570 1.974 ( 20.451 11.808 20.201) 31.077 2.818 ( 2.941 1.698 -5.600) 6.549 2.922 ( 6.733 3.887 -7.733) 10.965 3.502 ( 1.321 0.763 -1.745) 2.318 19.015 ( -36.481 -21.062 63.567) 76.258 20.109 ( -37.529 -21.667 38.095) 57.699 21.423 ( 14.746 8.514 7.551) 18.626 23.110 ( 11.163 6.445 -11.166) 17.054 24.560 ( 46.740 26.985 14.960) 56.005 25.368 ( 13.989 8.076 19.251) 25.130 28.445 ( -17.493 -10.100 -1.750) 20.275 28.527 ( -4.313 -2.490 -14.186) 15.035 38.100 ( 1.386 0.800 1.489) 2.186 38.273 ( 7.743 4.471 2.404) 9.259 38.297 ( 0.861 0.497 -0.781) 1.264 39.402 ( 20.273 11.705 -25.386) 34.532 ======================= Grid point 545 (64/180) ======================= q-point: ( 0.19 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( 10.967 6.332 12.822) 18.021 1.536 ( 12.210 7.049 10.020) 17.297 2.437 ( 19.872 11.473 14.696) 27.249 2.888 ( 3.209 1.853 -5.452) 6.592 3.061 ( 4.855 2.803 -9.605) 11.122 3.572 ( 5.568 3.215 1.198) 6.540 18.116 ( -49.153 -28.378 60.774) 83.155 19.460 ( -18.252 -10.538 39.267) 44.566 21.760 ( 14.318 8.266 7.303) 18.074 23.357 ( 10.078 5.818 -10.412) 15.615 25.239 ( 6.197 3.578 24.172) 25.209 25.872 ( 38.819 22.412 17.725) 48.201 28.029 ( -18.545 -10.707 -2.299) 21.537 28.413 ( -6.795 -3.923 -14.188) 16.213 38.124 ( 0.501 0.289 1.302) 1.425 38.303 ( -0.485 -0.280 -0.758) 0.942 38.445 ( 7.195 4.154 2.824) 8.775 39.687 ( 6.155 3.553 -19.788) 21.026 ======================= Grid point 546 (65/180) ======================= q-point: ( 0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 690 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.700 ( 10.695 6.175 9.956) 15.863 1.808 ( 11.838 6.834 6.017) 14.935 2.833 ( 14.380 8.303 9.008) 18.891 2.956 ( 2.686 1.551 -5.166) 6.025 3.131 ( 2.225 1.285 -6.642) 7.121 3.759 ( 10.580 6.108 1.547) 12.314 16.760 ( -70.211 -40.536 65.318) 104.112 19.210 ( -6.981 -4.030 35.882) 36.776 22.032 ( 9.332 5.388 6.455) 12.561 23.535 ( 5.284 3.051 -10.193) 11.880 25.172 ( -8.071 -4.660 26.608) 28.193 26.786 ( 38.462 22.206 14.359) 46.676 27.645 ( -15.004 -8.663 -3.188) 17.616 28.196 ( -12.686 -7.324 -8.373) 16.873 38.117 ( -1.228 -0.709 1.048) 1.763 38.271 ( -2.415 -1.395 -0.726) 2.882 38.587 ( 5.392 3.113 2.831) 6.840 39.720 ( -2.483 -1.433 -14.080) 14.369 ======================= Grid point 547 (66/180) ======================= q-point: ( 0.31 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.928 ( 9.457 5.460 7.765) 13.399 2.061 ( 10.564 6.099 2.640) 12.481 3.006 ( 1.714 0.989 -4.732) 5.129 3.006 ( 0.959 0.554 -4.729) 4.857 3.250 ( 8.845 5.107 7.532) 12.690 4.015 ( 11.478 6.627 0.100) 13.254 15.026 ( -82.382 -47.563 76.455) 122.043 19.060 ( -7.286 -4.207 27.922) 29.162 22.169 ( 2.975 1.717 4.995) 6.062 23.589 ( -0.266 -0.154 -10.708) 10.713 24.946 ( -11.124 -6.422 25.298) 28.372 27.367 ( -9.062 -5.232 -4.146) 11.255 27.531 ( 24.902 14.377 9.616) 30.320 27.866 ( -14.142 -8.165 1.095) 16.367 38.069 ( -2.912 -1.681 0.807) 3.458 38.199 ( -3.776 -2.180 -0.712) 4.417 38.691 ( 3.950 2.280 2.348) 5.130 39.604 ( -7.373 -4.257 -9.783) 12.969 ======================= Grid point 548 (67/180) ======================= q-point: ( 0.38 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 690 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.118 ( 7.270 4.198 6.167) 10.417 2.277 ( 8.530 4.925 -0.316) 9.854 2.978 ( -2.287 -1.321 -6.069) 6.619 3.033 ( 0.721 0.416 -4.219) 4.301 3.443 ( 7.444 4.298 10.135) 13.289 4.248 ( 8.800 5.081 -1.327) 10.248 13.167 ( -79.638 -45.979 90.330) 128.902 18.871 ( -9.284 -5.360 17.609) 20.615 22.180 ( -1.414 -0.816 3.256) 3.642 23.540 ( -3.564 -2.058 -11.745) 12.445 24.707 ( -9.482 -5.474 24.221) 26.581 27.213 ( -4.836 -2.792 -5.421) 7.782 27.432 ( -16.060 -9.273 7.987) 20.192 28.088 ( 17.243 9.955 7.804) 21.385 37.994 ( -3.496 -2.019 0.663) 4.091 38.111 ( -3.745 -2.162 -0.745) 4.389 38.773 ( 3.565 2.059 1.452) 4.366 39.412 ( -9.148 -5.282 -6.501) 12.403 ======================= Grid point 549 (68/180) ======================= q-point: ( 0.44 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.247 ( 4.050 2.338 5.160) 6.964 2.436 ( 5.251 3.032 -2.827) 6.690 2.927 ( -1.952 -1.127 -5.021) 5.504 3.041 ( 0.114 0.066 -3.782) 3.784 3.574 ( 4.072 2.351 10.319) 11.340 4.397 ( 4.350 2.512 -2.251) 5.505 11.634 ( -52.066 -30.061 103.660) 119.833 18.675 ( -7.139 -4.122 8.171) 11.607 22.134 ( -2.120 -1.224 1.825) 3.054 23.457 ( -3.161 -1.825 -12.762) 13.274 24.541 ( -4.996 -2.884 24.374) 25.047 27.077 ( -8.678 -5.010 5.801) 11.578 27.189 ( -3.268 -1.887 2.506) 4.529 28.374 ( 8.205 4.737 4.831) 10.634 37.925 ( -2.372 -1.370 0.623) 2.809 38.041 ( -2.307 -1.332 -0.809) 2.784 38.857 ( 3.962 2.287 0.292) 4.584 39.214 ( -7.924 -4.575 -3.989) 9.981 ======================= Grid point 550 (69/180) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 374 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.294 ( 0.000 0.000 4.810) 4.810 2.498 ( -0.000 -0.000 -4.001) 4.001 2.903 ( 0.000 0.000 -4.481) 4.481 3.042 ( 0.000 0.000 -3.606) 3.606 3.621 ( 0.000 0.000 10.307) 10.307 4.445 ( 0.000 0.000 -2.509) 2.509 11.018 ( 0.000 0.000 109.766) 109.766 18.589 ( 0.000 0.000 4.257) 4.257 22.107 ( 0.000 0.000 1.270) 1.270 23.419 ( 0.000 0.000 -13.185) 13.185 24.485 ( 0.000 0.000 24.708) 24.708 26.965 ( 0.000 0.000 12.116) 12.116 27.165 ( 0.000 0.000 -1.708) 1.708 28.465 ( 0.000 0.000 3.717) 3.717 37.897 ( 0.000 0.000 0.622) 0.622 38.014 ( 0.000 0.000 -0.840) 0.840 38.923 ( 0.000 0.000 -0.572) 0.572 39.102 ( 0.000 0.000 -2.679) 2.679 ======================= Grid point 560 (70/180) ======================= q-point: ( 0.06 0.06 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( 5.492 9.513 17.417) 20.592 1.201 ( 5.955 10.314 16.014) 19.958 1.851 ( 11.132 19.282 22.014) 31.310 2.817 ( 2.443 4.232 -5.816) 7.597 2.869 ( 3.044 5.272 -6.963) 9.249 3.495 ( 0.376 0.651 -2.494) 2.605 19.253 ( -22.278 -38.586 62.903) 77.084 20.314 ( -25.043 -43.375 38.229) 63.008 21.339 ( 8.039 13.924 7.954) 17.938 23.057 ( 7.159 12.400 -11.599) 18.427 24.277 ( 28.252 48.933 13.659) 58.131 25.269 ( 9.498 16.451 16.981) 25.480 28.547 ( -9.420 -16.316 -1.695) 18.916 28.551 ( -2.768 -4.794 -12.748) 13.898 38.094 ( 0.928 1.607 1.552) 2.420 38.225 ( 4.160 7.206 2.226) 8.613 38.296 ( 0.845 1.463 -0.786) 1.863 39.263 ( 14.253 24.686 -25.809) 38.453 ======================= Grid point 561 (71/180) ======================= q-point: ( 0.12 0.06 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.377 ( 7.844 10.284 13.896) 18.984 1.433 ( 9.338 9.887 11.495) 17.807 2.261 ( 15.464 16.283 16.348) 27.777 2.908 ( 0.965 7.633 -5.857) 9.669 2.993 ( 6.431 3.293 -8.557) 11.199 3.527 ( 2.577 1.984 0.270) 3.264 18.562 ( -31.072 -23.858 60.330) 71.933 19.451 ( -20.066 -46.081 38.914) 63.564 21.646 ( 11.350 13.437 8.261) 19.433 23.338 ( 8.077 16.513 -10.606) 21.223 25.209 ( 19.831 35.458 18.756) 44.747 25.521 ( 18.460 8.622 21.841) 29.868 28.178 ( -14.214 -16.400 -2.126) 21.806 28.450 ( -4.051 -5.911 -14.886) 16.521 38.125 ( 0.643 1.541 1.466) 2.222 38.320 ( -0.111 1.622 -0.769) 1.799 38.378 ( 5.832 5.763 2.635) 8.612 39.615 ( 8.037 8.446 -22.184) 25.061 ======================= Grid point 562 (72/180) ======================= q-point: ( 0.19 0.06 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.615 ( 8.472 9.775 10.751) 16.821 1.695 ( 10.524 8.980 7.418) 15.698 2.648 ( 14.692 9.243 10.795) 20.440 2.983 ( -0.014 5.384 -6.800) 8.674 3.131 ( 3.663 7.065 -6.631) 10.358 3.643 ( 8.237 3.780 2.180) 9.321 17.485 ( -61.911 -36.894 58.369) 92.742 18.897 ( 6.476 -48.492 39.090) 62.621 21.944 ( 9.634 9.885 8.313) 16.113 23.610 ( 2.837 18.945 -9.128) 21.220 25.333 ( -9.722 5.994 25.475) 27.918 26.343 ( 39.831 24.998 16.133) 49.716 27.788 ( -13.951 -13.240 -2.893) 19.450 28.268 ( -8.031 -11.720 -10.834) 17.867 38.137 ( -0.828 1.020 1.269) 1.827 38.315 ( -2.330 1.236 -0.747) 2.741 38.519 ( 5.616 3.041 2.815) 6.980 39.720 ( 0.766 -0.686 -16.356) 16.388 ======================= Grid point 563 (73/180) ======================= q-point: ( 0.25 0.06 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.846 ( 8.199 8.566 8.226) 14.431 1.953 ( 10.194 7.833 4.020) 13.470 2.915 ( 9.624 3.079 3.676) 10.752 3.003 ( -0.436 -0.143 -7.742) 7.756 3.264 ( 1.218 12.367 1.425) 12.509 3.867 ( 12.436 4.782 1.117) 13.370 15.849 ( -76.960 -54.580 65.675) 114.956 18.580 ( 16.537 -60.855 31.767) 70.611 22.141 ( 4.627 5.272 7.869) 10.541 23.788 ( -4.574 20.612 -7.714) 22.478 25.161 ( -15.569 4.005 23.484) 28.460 27.170 ( 32.692 16.202 12.417) 38.542 27.477 ( -9.998 -7.649 -3.645) 13.106 27.950 ( -11.549 -18.271 -2.713) 21.784 38.113 ( -2.801 0.406 0.993) 2.999 38.264 ( -4.571 0.523 -0.718) 4.657 38.625 ( 5.012 0.581 2.592) 5.673 39.653 ( -4.386 -5.586 -11.639) 13.635 ======================= Grid point 564 (74/180) ======================= q-point: ( 0.31 0.06 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.052 ( 7.025 7.131 6.390) 11.876 2.184 ( 8.887 6.395 1.080) 11.002 2.968 ( -0.952 -3.221 -7.408) 8.134 3.050 ( 2.561 3.797 -1.170) 4.727 3.409 ( 3.076 9.299 7.603) 12.399 4.121 ( 11.599 4.150 -0.564) 12.332 13.915 ( -78.231 -68.311 76.904) 129.231 18.237 ( 23.311 -78.539 20.781) 84.520 22.205 ( -0.565 1.628 6.812) 7.027 23.870 ( -11.333 24.724 -7.200) 28.134 24.911 ( -17.634 3.374 20.655) 27.367 27.271 ( -5.922 -4.800 -5.321) 9.297 27.493 ( -9.437 -20.069 6.105) 23.002 27.837 ( 21.477 7.152 9.756) 24.649 38.056 ( -4.256 0.345 0.729) 4.332 38.178 ( -5.525 -0.115 -0.687) 5.569 38.706 ( 4.916 -0.719 1.931) 5.330 39.485 ( -7.140 -7.908 -8.003) 13.325 ======================= Grid point 565 (75/180) ======================= q-point: ( 0.38 0.06 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.215 ( 4.601 5.699 5.295) 9.038 2.371 ( 6.659 4.583 -1.582) 8.237 2.914 ( -0.944 -4.008 -6.341) 7.561 3.100 ( -1.696 5.527 -2.497) 6.297 3.535 ( 3.618 4.508 9.656) 11.254 4.317 ( 7.744 1.941 -1.831) 8.191 12.039 ( -57.695 -71.240 89.442) 128.077 17.869 ( 33.259 -92.400 9.197) 98.633 22.176 ( -3.153 0.185 5.396) 6.252 23.904 ( -17.383 32.758 -9.065) 38.176 24.661 ( -13.550 1.098 20.721) 24.783 27.064 ( -5.943 -21.407 7.454) 23.433 27.225 ( -3.729 -2.380 1.036) 4.544 28.208 ( 15.089 2.180 6.167) 16.446 37.987 ( -4.445 1.335 0.546) 4.673 38.088 ( -4.521 -0.339 -0.659) 4.581 38.785 ( 5.480 -0.728 0.896) 5.600 39.279 ( -7.270 -8.371 -5.125) 12.214 ======================= Grid point 566 (76/180) ======================= q-point: ( 0.44 0.06 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.309 ( 0.687 3.953 4.855) 6.298 2.486 ( 2.606 2.110 -3.588) 4.911 2.870 ( 0.491 -3.629 -5.475) 6.587 3.111 ( -3.305 6.017 -2.645) 7.357 3.610 ( 1.722 1.253 10.126) 10.347 4.414 ( 3.204 -0.799 -2.441) 4.107 10.811 ( -8.927 -54.464 99.237) 113.552 17.616 ( 47.117 -96.065 1.473) 107.008 22.130 ( -2.256 0.915 4.350) 4.985 23.924 ( -22.970 40.919 -13.094) 48.718 24.505 ( -4.288 -1.224 24.095) 24.504 26.824 ( 3.683 -20.094 15.711) 25.772 27.190 ( -1.758 2.021 -2.620) 3.747 28.387 ( 7.076 -3.309 3.972) 8.764 37.942 ( -3.214 3.024 0.459) 4.437 38.031 ( -1.977 0.230 -0.641) 2.091 38.876 ( 5.239 -0.321 -0.324) 5.259 39.100 ( -3.830 -7.084 -3.001) 8.594 ======================= Grid point 577 (77/180) ======================= q-point: ( 0.12 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 690 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( 6.820 11.813 11.236) 17.672 1.643 ( 6.642 11.505 7.526) 15.268 2.564 ( 8.198 14.200 11.480) 20.016 3.017 ( 0.631 1.092 -9.826) 9.907 3.135 ( 7.498 12.987 -4.218) 15.578 3.585 ( 2.421 4.193 2.601) 5.496 18.058 ( -19.925 -34.511 53.918) 67.046 18.346 ( -35.607 -61.673 41.067) 82.206 21.909 ( 7.382 12.786 9.673) 17.650 23.692 ( 10.406 18.024 -8.306) 22.409 25.508 ( 0.717 1.243 24.024) 24.067 26.062 ( 23.036 39.900 17.320) 49.221 27.843 ( -9.856 -17.072 -2.844) 19.917 28.273 ( -7.415 -12.844 -11.432) 18.726 38.152 ( 0.614 1.063 1.449) 1.899 38.346 ( 0.394 0.682 -0.728) 1.072 38.482 ( 2.686 4.652 2.695) 6.009 39.705 ( 0.483 0.837 -17.381) 17.408 ======================= Grid point 578 (78/180) ======================= q-point: ( 0.19 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.821 ( 6.287 11.124 8.456) 15.323 1.875 ( 8.640 9.346 4.358) 13.453 2.810 ( 8.260 8.123 6.954) 13.512 3.010 ( -0.992 -1.291 -9.543) 9.681 3.386 ( 2.916 16.508 -1.500) 16.830 3.710 ( 9.131 2.872 3.097) 10.060 16.635 ( -79.250 -52.634 50.543) 107.729 17.604 ( 10.793 -81.812 39.381) 91.436 22.118 ( 5.193 7.532 11.187) 14.452 23.990 ( 3.896 17.341 -3.363) 18.089 25.475 ( -9.704 8.313 18.314) 22.331 26.815 ( 28.097 22.878 15.107) 39.257 27.547 ( -8.422 -10.652 -3.567) 14.040 27.941 ( -11.669 -21.826 -3.822) 25.044 38.159 ( -1.213 1.026 1.283) 2.042 38.337 ( -2.381 0.639 -0.688) 2.560 38.556 ( 3.116 0.738 2.580) 4.112 39.656 ( -3.060 -5.715 -13.016) 14.541 ======================= Grid point 579 (79/180) ======================= q-point: ( 0.25 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.024 ( 5.812 9.459 5.895) 12.570 2.105 ( 8.569 7.647 2.088) 11.673 2.960 ( -1.207 -2.197 -7.696) 8.094 3.011 ( 6.257 5.412 3.004) 8.801 3.524 ( -2.786 13.074 2.976) 13.695 3.942 ( 13.494 2.942 0.583) 13.823 14.583 ( -87.153 -76.540 56.635) 129.079 16.928 ( 17.487 -105.896 26.228) 110.488 22.224 ( 1.191 3.244 12.223) 12.702 24.167 ( -0.735 14.906 2.908) 15.205 25.340 ( -18.908 13.305 8.968) 24.799 27.271 ( 0.890 -7.180 -1.584) 7.406 27.434 ( -3.312 -9.224 5.085) 11.041 27.559 ( 9.423 -6.470 10.116) 15.264 38.130 ( -3.343 1.264 0.973) 3.705 38.278 ( -5.074 0.625 -0.656) 5.154 38.609 ( 4.247 -2.149 2.220) 5.253 39.506 ( -5.641 -9.376 -9.404) 14.428 ======================= Grid point 580 (80/180) ======================= q-point: ( 0.31 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.200 ( 4.962 7.827 4.450) 10.280 2.305 ( 7.138 5.944 -0.097) 9.290 2.899 ( -1.788 -3.739 -7.454) 8.529 3.155 ( 2.928 6.891 1.419) 7.621 3.577 ( -2.305 7.511 6.412) 10.141 4.176 ( 10.870 1.566 -1.186) 11.046 12.326 ( -76.468 -94.979 63.824) 137.629 16.174 ( 30.868 -129.084 10.780) 133.161 22.233 ( -2.325 1.687 12.247) 12.580 24.282 ( -1.241 13.282 8.818) 15.991 25.104 ( -24.280 14.032 -0.632) 28.050 26.928 ( -9.964 -28.318 14.205) 33.211 27.268 ( -2.421 -0.899 -2.083) 3.318 27.928 ( 19.092 1.310 8.174) 20.810 38.079 ( -4.260 1.956 0.634) 4.730 38.187 ( -6.244 0.851 -0.569) 6.327 38.666 ( 5.887 -3.198 1.466) 6.858 39.300 ( -6.535 -10.884 -6.359) 14.199 ======================= Grid point 581 (81/180) ======================= q-point: ( 0.38 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.336 ( 2.524 6.646 4.218) 8.267 2.454 ( 4.499 4.008 -2.215) 6.420 2.836 ( -0.975 -3.942 -6.577) 7.729 3.235 ( -2.185 8.186 -0.648) 8.497 3.606 ( 0.062 2.669 8.920) 9.311 4.324 ( 6.276 -1.207 -2.205) 6.761 10.391 ( -33.924 -96.737 71.432) 124.946 15.543 ( 52.927 -140.906 -2.467) 150.538 22.200 ( -3.671 2.845 11.496) 12.399 24.395 ( 0.881 10.324 14.936) 18.178 24.833 ( -23.218 15.038 -8.532) 28.949 26.557 ( -2.475 -23.754 23.390) 33.429 27.251 ( -1.812 3.268 -3.259) 4.958 28.173 ( 12.602 -5.587 4.869) 14.620 38.037 ( -3.519 3.442 0.313) 4.933 38.098 ( -5.254 1.391 -0.383) 5.449 38.750 ( 7.515 -2.669 0.291) 7.980 39.090 ( -5.297 -10.862 -3.811) 12.671 ======================= Grid point 582 (82/180) ======================= q-point: ( 0.44 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.394 ( -2.613 4.525 4.471) 6.877 2.517 ( -0.625 1.082 -3.341) 3.567 2.804 ( 1.681 -2.911 -6.262) 7.107 3.252 ( -4.697 8.135 -1.354) 9.491 3.623 ( -0.136 0.235 9.717) 9.721 4.368 ( 2.179 -3.775 -2.533) 5.041 9.584 ( 39.090 -67.706 75.444) 108.646 15.292 ( 78.372 -135.744 -7.820) 156.939 22.180 ( -2.633 4.561 11.025) 12.219 24.479 ( 0.148 -0.256 25.446) 25.447 24.680 ( -15.544 26.923 -19.200) 36.539 26.416 ( 9.190 -15.918 26.216) 32.018 27.254 ( -2.361 4.089 -3.381) 5.807 28.251 ( 5.995 -10.384 3.611) 12.522 38.029 ( -3.090 5.351 0.100) 6.180 38.053 ( -1.318 2.283 -0.208) 2.645 38.838 ( 2.528 -4.378 -0.818) 5.122 38.954 ( 3.985 -6.903 -2.243) 8.280 ======================= Grid point 595 (83/180) ======================= q-point: ( 0.19 0.19 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.034 ( 5.907 10.231 7.357) 13.917 2.056 ( 5.450 9.440 0.584) 10.916 2.965 ( -1.743 -3.020 -8.957) 9.612 2.976 ( 5.118 8.865 5.415) 11.580 3.702 ( 7.728 13.385 -2.122) 15.601 3.755 ( 1.981 3.432 4.827) 6.245 15.211 ( -58.722 -101.709 40.426) 124.207 15.970 ( -44.091 -76.367 35.909) 95.212 22.229 ( 2.239 3.878 14.717) 15.383 24.237 ( 4.816 8.341 6.629) 11.692 25.605 ( 1.592 2.758 2.775) 4.224 27.184 ( 6.490 11.241 6.675) 14.596 27.433 ( 1.546 2.678 2.024) 3.696 27.445 ( -15.886 -27.515 7.808) 32.717 38.171 ( 0.077 0.133 1.124) 1.134 38.329 ( -0.880 -1.524 -0.575) 1.851 38.555 ( -0.304 -0.526 2.265) 2.345 39.505 ( -5.515 -9.552 -10.037) 14.913 ======================= Grid point 596 (84/180) ======================= q-point: ( 0.25 0.19 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.206 ( 3.864 9.110 3.324) 10.439 2.247 ( 7.075 6.881 0.783) 9.901 2.898 ( -2.177 -3.602 -7.884) 8.937 3.150 ( 5.459 8.231 4.508) 10.857 3.739 ( -6.219 8.103 4.247) 11.062 3.991 ( 12.629 2.648 -1.151) 12.954 12.839 ( -94.843 -103.372 38.557) 145.491 14.593 ( -3.974 -129.515 17.887) 130.805 22.276 ( 0.011 2.576 17.457) 17.646 24.350 ( 1.777 5.238 15.232) 16.205 25.503 ( -14.137 -3.789 -11.910) 18.869 26.929 ( -15.686 -17.413 20.120) 30.888 27.254 ( 2.459 -2.628 -4.076) 5.438 27.660 ( 13.246 5.311 10.042) 17.450 38.160 ( -2.449 1.739 0.777) 3.103 38.279 ( -3.581 -0.700 -0.495) 3.682 38.552 ( 2.667 -3.307 1.856) 4.636 39.297 ( -6.489 -11.820 -7.294) 15.330 ======================= Grid point 597 (85/180) ======================= q-point: ( 0.31 0.19 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.350 ( 3.654 7.519 1.880) 8.569 2.415 ( 5.603 5.358 -0.174) 7.754 2.825 ( -2.090 -3.781 -6.899) 8.140 3.310 ( 3.276 8.717 3.252) 9.864 3.693 ( -6.122 4.334 5.906) 9.547 4.183 ( 8.881 -0.726 -2.079) 9.150 10.260 ( -76.507 -114.641 37.389) 142.806 13.357 ( 26.144 -156.657 -2.933) 158.850 22.294 ( -2.100 5.267 18.327) 19.184 24.420 ( 1.766 3.289 21.307) 21.631 25.111 ( -13.701 -21.692 -13.975) 29.215 26.600 ( -14.514 1.377 23.975) 28.060 27.289 ( 1.441 2.357 -4.379) 5.177 27.888 ( 13.219 -5.171 6.683) 15.689 38.130 ( -3.682 3.302 0.440) 4.965 38.205 ( -4.924 0.824 -0.392) 5.008 38.591 ( 6.501 -4.205 1.017) 7.809 39.070 ( -5.978 -12.510 -4.732) 14.650 ======================= Grid point 598 (86/180) ======================= q-point: ( 0.38 0.19 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.465 ( 1.033 6.182 1.503) 6.445 2.530 ( 2.000 3.909 -0.226) 4.397 2.762 ( -0.601 -3.601 -6.642) 7.579 3.409 ( -2.619 9.355 0.629) 9.735 3.639 ( -2.347 0.887 8.401) 8.768 4.273 ( 4.548 -3.867 -2.669) 6.539 8.408 ( -5.774 -100.855 37.104) 107.619 12.566 ( 66.900 -160.367 -17.505) 174.641 22.310 ( -4.518 9.077 17.832) 20.513 24.468 ( 1.141 1.019 25.344) 25.390 24.757 ( 3.230 -27.012 -10.365) 29.113 26.448 ( -12.620 14.013 21.895) 28.897 27.330 ( -1.043 4.351 -3.877) 5.921 28.001 ( 10.068 -11.768 4.024) 16.001 38.113 ( -2.539 4.364 0.153) 5.051 38.142 ( -4.346 2.878 -0.190) 5.216 38.688 ( 9.122 -3.504 -0.358) 9.779 38.866 ( -3.555 -11.880 -2.477) 12.646 ======================= Grid point 612 (87/180) ======================= q-point: ( 0.25 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 690 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.371 ( 3.933 6.813 -4.470) 9.048 2.375 ( 4.221 7.312 5.539) 10.097 2.826 ( -2.155 -3.732 -6.835) 8.080 3.319 ( 5.103 8.838 4.910) 11.325 3.810 ( -0.407 -0.706 6.131) 6.185 4.068 ( 2.902 5.026 -3.371) 6.711 10.546 ( -75.351 -130.511 17.140) 151.673 12.130 ( -67.264 -116.504 1.756) 134.539 22.343 ( 2.761 4.781 21.129) 21.839 24.419 ( 1.507 2.611 22.150) 22.354 25.080 ( -20.011 -34.660 -10.343) 41.337 26.815 ( 1.041 1.803 21.193) 21.295 27.255 ( 1.517 2.628 -6.672) 7.330 27.728 ( 1.084 1.877 7.981) 8.270 38.193 ( 0.845 1.463 0.297) 1.715 38.252 ( -1.073 -1.859 -0.301) 2.167 38.499 ( -0.858 -1.485 1.481) 2.266 39.057 ( -7.177 -12.430 -5.176) 15.258 ======================= Grid point 613 (88/180) ======================= q-point: ( 0.31 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.487 ( 2.791 6.287 -3.522) 7.728 2.519 ( 4.670 5.661 3.189) 8.002 2.754 ( -2.165 -3.450 -5.857) 7.134 3.483 ( 3.782 8.785 4.812) 10.707 3.743 ( -6.660 0.699 6.180) 9.112 4.154 ( 4.853 -2.069 -3.605) 6.390 8.056 ( -69.017 -103.884 -0.089) 124.721 10.261 ( 7.188 -154.883 -22.120) 156.620 22.469 ( 0.964 13.412 21.750) 25.571 24.395 ( -9.820 -43.795 2.236) 44.938 24.462 ( 0.883 1.158 24.628) 24.671 26.850 ( -9.474 17.857 13.181) 24.133 27.341 ( 4.363 2.602 -5.605) 7.565 27.741 ( 5.200 -9.583 5.410) 12.172 38.206 ( -2.589 3.566 -0.031) 4.407 38.219 ( -2.032 1.616 -0.214) 2.605 38.515 ( 5.784 -3.199 0.610) 6.638 38.825 ( -5.718 -12.232 -3.059) 13.845 ======================= Grid point 614 (89/180) ======================= q-point: ( 0.38 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 690 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.555 ( -1.749 3.030 -5.414) 6.446 2.614 ( -2.267 3.927 7.396) 8.675 2.701 ( 1.310 -2.268 -7.074) 7.544 3.585 ( -4.513 7.817 1.883) 9.221 3.652 ( -0.770 1.333 8.242) 8.385 4.183 ( 2.864 -4.960 -3.688) 6.812 6.833 ( 28.163 -48.781 -8.816) 57.013 9.534 ( 82.306 -142.558 -34.554) 168.199 22.566 ( -9.750 16.888 20.914) 28.595 24.060 ( 21.582 -37.382 6.324) 43.625 24.479 ( -0.184 0.318 26.931) 26.933 26.853 ( -12.995 22.508 10.201) 27.920 27.401 ( -1.359 2.354 -4.533) 5.285 27.733 ( 8.667 -15.012 4.011) 17.792 38.195 ( -1.343 2.326 -0.080) 2.687 38.213 ( -3.394 5.878 -0.159) 6.789 38.610 ( 3.685 -6.383 -0.815) 7.415 38.657 ( 4.013 -6.950 -1.280) 8.127 ======================= Grid point 630 (90/180) ======================= q-point: ( 0.31 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.589 ( 2.488 4.310 -7.060) 8.638 2.637 ( 2.839 4.917 4.532) 7.264 2.691 ( -1.671 -2.895 -2.433) 4.135 3.636 ( 3.592 6.222 6.457) 9.660 3.720 ( -1.626 -2.816 6.459) 7.231 4.117 ( -0.744 -1.288 -5.571) 5.766 6.647 ( -17.356 -30.062 -36.846) 50.622 7.713 ( -52.682 -91.247 -42.722) 113.695 22.828 ( 12.837 22.234 20.637) 32.940 23.584 ( -20.307 -35.173 12.999) 42.644 24.482 ( 0.331 0.574 27.290) 27.298 27.171 ( 7.506 13.000 7.737) 16.888 27.386 ( 1.451 2.513 -5.433) 6.159 27.531 ( -6.501 -11.260 3.936) 13.584 38.219 ( 0.057 0.099 0.012) 0.116 38.304 ( 2.104 3.644 -0.940) 4.312 38.490 ( 0.889 1.540 0.147) 1.784 38.610 ( -5.350 -9.266 -1.354) 10.784 ======================= Grid point 813 (91/180) ======================= q-point: ( 0.00 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( 0.000 -0.000 20.132) 20.132 1.391 ( 0.000 -0.000 20.132) 20.132 1.996 ( -0.000 0.000 26.537) 26.537 2.595 ( 0.000 0.000 -8.641) 8.641 2.595 ( 0.000 0.000 -8.641) 8.641 3.362 ( 0.000 0.000 -7.775) 7.775 21.222 ( -0.000 -0.000 11.105) 11.105 21.222 ( 0.000 -0.000 11.105) 11.105 22.512 ( 0.000 0.000 -16.000) 16.000 22.512 ( 0.000 -0.000 -16.000) 16.000 22.944 ( -0.000 -0.000 65.521) 65.521 24.859 ( 0.000 0.000 26.396) 26.396 28.664 ( 0.000 0.000 -4.228) 4.228 28.847 ( -0.000 0.000 -4.012) 4.012 38.095 ( 0.000 0.000 1.996) 1.996 38.095 ( 0.000 -0.000 1.996) 1.996 38.242 ( 0.000 -0.000 -1.186) 1.186 38.242 ( -0.000 -0.000 -1.186) 1.186 ======================= Grid point 814 (92/180) ======================= q-point: ( 0.06 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 680 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.439 ( 4.120 2.378 19.238) 19.817 1.449 ( 4.817 2.781 18.881) 19.683 2.107 ( 9.523 5.498 24.524) 26.877 2.617 ( 1.834 1.059 -8.590) 8.847 2.636 ( 3.461 1.998 -9.020) 9.865 3.379 ( 1.542 0.890 -6.932) 7.157 20.786 ( -30.916 -17.849 25.932) 44.123 21.333 ( 9.467 5.466 11.129) 15.600 21.673 ( -42.561 -24.573 17.656) 52.221 22.606 ( 7.966 4.599 -15.612) 18.121 23.883 ( 50.759 29.306 33.055) 67.290 25.252 ( 27.602 15.936 20.579) 37.938 28.522 ( -10.759 -6.212 -5.039) 13.407 28.718 ( -11.114 -6.417 -4.205) 13.504 38.108 ( 1.044 0.603 1.970) 2.310 38.165 ( 5.907 3.410 2.496) 7.263 38.254 ( 0.942 0.544 -1.184) 1.608 38.506 ( 20.208 11.667 -8.364) 24.788 ======================= Grid point 815 (93/180) ======================= q-point: ( 0.12 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 680 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.566 ( 6.943 4.009 17.065) 18.855 1.590 ( 7.364 4.251 16.004) 18.122 2.394 ( 15.108 8.723 19.755) 26.355 2.673 ( 3.083 1.780 -8.426) 9.147 2.738 ( 5.298 3.059 -9.913) 11.649 3.438 ( 3.937 2.273 -4.618) 6.480 20.085 ( -30.956 -17.872 40.202) 53.795 20.776 ( -35.799 -20.668 23.997) 47.797 21.615 ( 14.653 8.460 11.070) 20.220 22.841 ( 12.054 6.959 -14.679) 20.229 25.018 ( 48.486 27.993 29.243) 63.164 25.820 ( 20.261 11.698 22.954) 32.776 28.281 ( -9.053 -5.226 -9.793) 14.323 28.381 ( -17.875 -10.320 -4.654) 21.159 38.136 ( 1.247 0.720 1.867) 2.358 38.277 ( 0.882 0.509 -1.167) 1.549 38.334 ( 8.468 4.889 3.565) 10.408 38.979 ( 19.109 11.033 -16.104) 27.317 ======================= Grid point 816 (94/180) ======================= q-point: ( 0.19 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 680 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.740 ( 8.260 4.769 14.473) 17.333 1.769 ( 8.424 4.864 12.422) 15.777 2.722 ( 11.274 6.509 7.658) 15.104 2.749 ( 3.487 2.013 -8.108) 9.052 2.880 ( 8.985 5.187 -3.276) 10.880 3.564 ( 7.405 4.275 -2.062) 8.795 19.260 ( -44.942 -25.947 47.875) 70.605 20.159 ( -18.813 -10.862 26.102) 33.959 21.945 ( 13.749 7.938 10.637) 19.110 23.106 ( 10.677 6.165 -13.741) 18.461 25.816 ( 12.281 7.090 30.922) 34.019 26.316 ( 33.624 19.413 24.187) 45.744 27.946 ( -19.406 -11.204 -6.159) 23.239 28.148 ( -3.973 -2.294 -11.196) 12.099 38.155 ( 0.267 0.154 1.651) 1.680 38.284 ( -0.440 -0.254 -1.113) 1.223 38.519 ( 7.544 4.356 4.414) 9.766 39.306 ( 9.707 5.604 -16.722) 20.131 ======================= Grid point 817 (95/180) ======================= q-point: ( 0.25 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 680 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.929 ( 8.412 4.856 11.968) 15.414 1.961 ( 8.439 4.872 8.740) 13.090 2.824 ( 3.132 1.808 -7.591) 8.408 2.843 ( 1.860 1.074 -8.330) 8.602 3.167 ( 13.886 8.017 10.078) 18.938 3.766 ( 10.178 5.876 -1.067) 11.801 18.072 ( -59.996 -34.639 59.014) 91.006 19.823 ( -13.568 -7.834 21.012) 26.210 22.197 ( 8.140 4.700 9.597) 13.433 23.289 ( 5.216 3.011 -13.331) 14.628 25.780 ( -9.252 -5.342 31.203) 32.981 27.141 ( 34.435 19.881 19.103) 44.112 27.537 ( -16.302 -9.412 -7.508) 20.266 28.064 ( -4.309 -2.488 -4.093) 6.443 38.141 ( -1.501 -0.867 1.346) 2.195 38.252 ( -2.365 -1.366 -1.030) 2.919 38.663 ( 5.161 2.980 4.560) 7.504 39.425 ( 1.344 0.776 -14.045) 14.131 ======================= Grid point 818 (96/180) ======================= q-point: ( 0.31 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 680 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.111 ( 7.631 4.406 9.757) 13.147 2.142 ( 7.594 4.384 5.325) 10.259 2.856 ( -0.403 -0.233 -8.853) 8.865 2.886 ( 2.294 1.324 -6.881) 7.373 3.450 ( 10.996 6.349 10.559) 16.514 4.002 ( 10.359 5.981 -1.562) 12.063 16.600 ( -69.679 -40.229 73.084) 108.696 19.482 ( -17.382 -10.036 10.485) 22.645 22.302 ( 1.322 0.763 7.970) 8.114 23.335 ( -1.012 -0.584 -13.684) 13.734 25.517 ( -12.708 -7.337 28.966) 32.471 27.231 ( -10.714 -6.186 -9.228) 15.434 27.762 ( 15.362 8.869 12.441) 21.666 27.968 ( 0.855 0.494 8.160) 8.219 38.088 ( -3.123 -1.803 1.050) 3.756 38.181 ( -3.764 -2.173 -0.963) 4.452 38.755 ( 3.172 1.832 3.924) 5.368 39.389 ( -4.040 -2.332 -10.665) 11.641 ======================= Grid point 819 (97/180) ======================= q-point: ( 0.38 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 680 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.265 ( 5.945 3.432 7.965) 10.515 2.297 ( 6.003 3.466 2.362) 7.323 2.835 ( -1.233 -0.712 -7.645) 7.776 2.926 ( 1.308 0.755 -6.083) 6.268 3.659 ( 7.548 4.358 10.419) 13.583 4.211 ( 7.866 4.541 -2.448) 9.407 15.033 ( -66.855 -38.599 87.267) 116.512 19.049 ( -20.293 -11.716 -2.527) 23.568 22.275 ( -3.057 -1.765 6.107) 7.054 23.264 ( -4.603 -2.657 -14.607) 15.544 25.259 ( -9.512 -5.492 28.440) 30.487 27.053 ( -5.353 -3.090 -10.291) 12.005 27.692 ( -8.690 -5.017 16.726) 19.505 28.262 ( 13.401 7.737 8.269) 17.545 38.010 ( -3.586 -2.070 0.870) 4.231 38.094 ( -3.792 -2.189 -0.965) 4.483 38.815 ( 2.393 1.382 2.663) 3.838 39.267 ( -6.340 -3.660 -7.379) 10.394 ======================= Grid point 820 (98/180) ======================= q-point: ( 0.44 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 680 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.371 ( 3.329 1.922 6.751) 7.769 2.406 ( 3.521 2.033 0.122) 4.067 2.807 ( -1.072 -0.619 -6.427) 6.545 2.946 ( 0.500 0.289 -5.416) 5.447 3.789 ( 3.988 2.303 10.258) 11.245 4.345 ( 3.957 2.285 -3.011) 5.472 13.756 ( -42.945 -24.795 98.785) 110.533 18.637 ( -14.543 -8.397 -13.592) 21.605 22.197 ( -3.154 -1.821 4.599) 5.867 23.161 ( -3.903 -2.253 -15.561) 16.200 25.104 ( -4.312 -2.490 29.318) 29.738 26.975 ( -1.966 -1.135 -10.286) 10.534 27.516 ( -6.098 -3.521 22.554) 23.628 28.476 ( 5.891 3.401 4.373) 8.086 37.940 ( -2.385 -1.377 0.814) 2.872 38.022 ( -2.359 -1.362 -1.017) 2.908 38.870 ( 2.629 1.518 1.034) 3.206 39.125 ( -5.776 -3.335 -4.516) 8.055 ======================= Grid point 821 (99/180) ======================= q-point: (-0.50 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.409 ( 0.000 0.000 6.312) 6.312 2.447 ( -0.000 -0.000 -0.786) 0.786 2.794 ( 0.000 0.000 -5.900) 5.900 2.951 ( 0.000 0.000 -5.149) 5.149 3.834 ( 0.000 0.000 10.152) 10.152 4.389 ( 0.000 0.000 -3.144) 3.144 13.250 ( 0.000 0.000 103.492) 103.492 18.463 ( 0.000 0.000 -17.954) 17.954 22.159 ( 0.000 0.000 4.018) 4.018 23.113 ( 0.000 0.000 -15.963) 15.963 25.057 ( 0.000 0.000 29.859) 29.859 26.954 ( 0.000 0.000 -9.872) 9.872 27.444 ( 0.000 0.000 24.206) 24.206 28.540 ( 0.000 0.000 2.919) 2.919 37.912 ( 0.000 0.000 0.809) 0.809 37.995 ( 0.000 0.000 -1.046) 1.046 38.915 ( 0.000 0.000 -0.154) 0.154 39.043 ( 0.000 0.000 -2.912) 2.912 ======================= Grid point 831 (100/180) ======================= q-point: ( 0.06 0.06 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 680 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( 3.837 6.645 17.719) 19.309 1.543 ( 3.786 6.558 16.847) 18.470 2.303 ( 7.929 13.734 21.058) 26.362 2.670 ( 2.554 4.424 -8.327) 9.769 2.696 ( 2.310 4.001 -9.705) 10.748 3.416 ( 1.751 3.032 -5.336) 6.382 20.271 ( -17.468 -30.255 37.011) 50.895 20.968 ( -23.978 -41.531 22.406) 52.932 21.545 ( 8.089 14.010 11.893) 20.079 22.780 ( 7.569 13.110 -15.011) 21.319 24.725 ( 29.342 50.822 29.814) 65.824 25.685 ( 13.212 22.884 21.428) 34.021 28.339 ( -6.042 -10.465 -8.227) 14.619 28.485 ( -9.664 -16.739 -4.556) 19.858 38.130 ( 0.899 1.558 1.938) 2.644 38.275 ( 1.183 2.048 -0.805) 2.498 38.282 ( 4.229 7.324 2.864) 8.929 38.855 ( 11.884 20.583 -14.812) 28.005 ======================= Grid point 832 (101/180) ======================= q-point: ( 0.12 0.06 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( 5.516 7.399 14.989) 17.602 1.697 ( 6.664 6.621 14.035) 16.888 2.586 ( 10.221 9.105 12.202) 18.338 2.758 ( 1.329 4.937 -8.905) 10.269 2.822 ( 7.070 8.372 -5.475) 12.250 3.503 ( 4.537 4.375 -2.771) 6.886 19.639 ( -29.475 -26.694 42.417) 58.143 20.159 ( -18.483 -42.549 27.387) 53.871 21.857 ( 10.696 15.045 12.076) 22.059 23.080 ( 8.976 17.440 -14.138) 24.179 25.697 ( 26.546 38.424 28.156) 54.533 26.039 ( 14.457 9.281 26.862) 31.886 28.102 ( -14.841 -16.800 -5.627) 23.112 28.173 ( -3.962 -6.032 -11.692) 13.740 38.159 ( 0.451 1.555 1.844) 2.454 38.300 ( -0.080 1.630 -1.168) 2.007 38.447 ( 6.268 6.085 4.112) 9.655 39.205 ( 10.133 10.570 -17.200) 22.589 ======================= Grid point 833 (102/180) ======================= q-point: ( 0.19 0.06 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.852 ( 6.691 6.246 11.430) 14.644 1.887 ( 7.503 7.239 11.513) 15.532 2.778 ( 5.462 3.306 -2.643) 6.911 2.814 ( 2.218 1.372 -8.400) 8.796 3.089 ( 9.296 14.959 5.391) 18.419 3.658 ( 8.332 5.021 -0.866) 9.766 18.617 ( -51.182 -40.926 48.816) 81.716 19.596 ( 0.011 -48.024 26.255) 54.732 22.157 ( 7.788 12.744 12.154) 19.256 23.378 ( 3.103 21.009 -13.196) 25.003 25.924 ( -8.893 3.286 30.675) 32.106 26.749 ( 35.860 23.776 22.359) 48.489 27.690 ( -15.008 -14.248 -6.873) 21.806 28.073 ( -2.334 -5.783 -7.825) 10.006 38.167 ( -1.186 1.057 1.617) 2.267 38.295 ( -2.272 1.238 -1.113) 2.817 38.594 ( 5.724 2.945 4.542) 7.878 39.386 ( 4.190 2.056 -15.450) 16.140 ======================= Grid point 834 (103/180) ======================= q-point: ( 0.25 0.06 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.024 ( 7.168 4.822 8.187) 11.902 2.081 ( 7.019 7.262 9.006) 13.531 2.818 ( 0.860 -1.599 -9.433) 9.606 2.903 ( 2.657 4.896 -5.019) 7.498 3.374 ( 8.092 12.120 8.435) 16.838 3.873 ( 10.927 4.867 -0.786) 11.988 17.178 ( -60.490 -59.174 60.225) 103.864 19.109 ( 6.159 -65.583 17.191) 68.078 22.343 ( 1.259 9.419 11.706) 15.077 23.574 ( -6.191 24.327 -12.826) 28.189 25.705 ( -15.294 -2.921 28.010) 32.046 27.341 ( -10.189 -9.973 -7.281) 16.009 27.490 ( 26.223 14.984 15.373) 33.889 27.956 ( -2.851 -8.682 3.177) 9.675 38.137 ( -3.195 0.409 1.290) 3.470 38.246 ( -4.501 0.530 -1.027) 4.647 38.695 ( 4.590 0.190 4.285) 6.282 39.401 ( -1.035 -3.338 -12.309) 12.796 ======================= Grid point 835 (104/180) ======================= q-point: ( 0.31 0.06 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.182 ( 6.776 3.436 5.341) 9.287 2.258 ( 5.577 6.790 6.844) 11.138 2.804 ( 0.358 -3.235 -8.395) 9.004 2.978 ( -0.357 6.569 -5.481) 8.563 3.592 ( 6.460 7.552 9.495) 13.745 4.098 ( 10.183 3.810 -1.761) 11.014 15.492 ( -58.660 -75.782 72.906) 120.413 18.514 ( 12.198 -87.074 4.176) 88.023 22.385 ( -5.233 6.817 10.637) 13.675 23.647 ( -15.397 28.775 -13.920) 35.480 25.408 ( -14.247 -4.338 26.455) 30.359 27.117 ( -6.732 -5.361 -9.869) 13.094 27.710 ( -3.670 -11.103 14.445) 18.585 28.058 ( 17.814 5.847 10.888) 21.681 38.073 ( -4.532 0.260 0.964) 4.640 38.161 ( -5.498 -0.036 -0.931) 5.576 38.760 ( 3.967 -1.304 3.344) 5.349 39.307 ( -4.138 -6.083 -8.973) 11.603 ======================= Grid point 836 (105/180) ======================= q-point: ( 0.38 0.06 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.313 ( 5.229 2.236 3.049) 6.453 2.395 ( 3.249 5.927 5.186) 8.519 2.773 ( 0.400 -4.009 -7.145) 8.203 3.020 ( -2.632 7.228 -5.183) 9.276 3.740 ( 4.709 3.707 9.925) 11.594 4.272 ( 6.907 1.677 -2.663) 7.590 13.868 ( -37.240 -82.580 84.717) 124.029 17.886 ( 24.971 -102.038 -9.051) 105.438 22.326 ( -8.245 6.165 9.331) 13.894 23.631 ( -21.801 33.526 -16.483) 43.254 25.177 ( -8.128 -3.345 27.894) 29.246 27.000 ( -2.997 -2.773 -9.765) 10.584 27.515 ( -3.849 -11.975 21.887) 25.244 28.344 ( 11.651 0.521 6.260) 13.236 38.001 ( -4.502 1.092 0.723) 4.688 38.072 ( -4.613 -0.085 -0.848) 4.691 38.813 ( 4.168 -1.480 1.868) 4.801 39.164 ( -4.757 -6.845 -5.849) 10.183 ======================= Grid point 837 (106/180) ======================= q-point: ( 0.44 0.06 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.393 ( 2.103 0.825 1.686) 2.819 2.475 ( -0.099 4.598 4.213) 6.237 2.746 ( 1.388 -4.142 -6.324) 7.686 3.034 ( -3.807 7.157 -4.821) 9.432 3.820 ( 1.998 0.826 9.959) 10.190 4.359 ( 2.990 -0.828 -3.042) 4.345 12.821 ( 6.868 -70.893 92.655) 116.867 17.462 ( 45.747 -103.322 -17.579) 114.356 22.260 ( -6.795 7.603 8.453) 13.245 23.590 ( -22.993 36.935 -18.550) 47.297 25.071 ( -2.280 -1.008 29.747) 29.851 26.949 ( -0.222 -2.281 -7.775) 8.106 27.385 ( 0.707 -8.276 24.130) 25.519 28.471 ( 5.765 -3.894 3.431) 7.757 37.953 ( -3.058 2.641 0.599) 4.085 38.016 ( -2.202 0.657 -0.799) 2.433 38.874 ( 4.109 -1.120 0.169) 4.262 39.034 ( -2.332 -5.964 -3.309) 7.208 ======================= Grid point 848 (107/180) ======================= q-point: ( 0.12 0.12 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 680 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.828 ( 4.316 7.476 10.240) 13.393 1.855 ( 5.413 9.375 13.403) 17.229 2.739 ( 4.275 7.405 2.562) 8.926 2.804 ( 0.516 0.894 -10.866) 10.915 3.094 ( 9.545 16.533 2.663) 19.276 3.607 ( 3.618 6.266 -0.593) 7.260 19.045 ( -23.119 -40.043 39.319) 60.695 19.129 ( -33.628 -58.245 32.609) 74.743 22.156 ( 8.532 14.778 14.094) 22.132 23.469 ( 11.977 20.745 -13.145) 27.324 26.067 ( -0.925 -1.602 28.873) 28.933 26.506 ( 22.008 38.119 24.931) 50.586 27.750 ( -10.549 -18.272 -6.420) 22.054 28.059 ( -3.586 -6.211 -9.150) 11.626 38.187 ( 0.564 0.977 1.828) 2.148 38.326 ( 0.421 0.729 -1.155) 1.429 38.554 ( 2.717 4.706 4.438) 7.016 39.354 ( 2.557 4.428 -16.048) 16.843 ======================= Grid point 849 (108/180) ======================= q-point: ( 0.19 0.12 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.975 ( 5.051 6.343 6.953) 10.681 2.045 ( 6.342 8.701 11.170) 15.514 2.804 ( -0.291 -0.752 -10.035) 10.067 2.887 ( 4.958 6.447 -0.920) 8.185 3.400 ( 6.729 16.087 3.677) 17.821 3.751 ( 7.590 4.435 0.721) 8.821 17.618 ( -64.793 -63.605 42.418) 100.215 18.321 ( -3.995 -80.973 27.711) 85.676 22.402 ( 4.693 11.747 16.117) 20.488 23.836 ( 5.110 23.584 -11.439) 26.706 25.927 ( -11.650 -3.410 24.295) 27.158 27.184 ( 21.463 17.637 19.293) 33.822 27.438 ( -7.221 -8.446 -6.757) 13.006 27.913 ( -4.195 -10.551 1.117) 11.409 38.189 ( -1.526 0.975 1.639) 2.442 38.318 ( -2.364 0.730 -1.093) 2.705 38.627 ( 2.988 0.428 4.379) 5.319 39.378 ( -0.444 -2.829 -13.498) 13.799 ======================= Grid point 850 (109/180) ======================= q-point: ( 0.25 0.12 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.118 ( 5.440 4.912 4.033) 8.366 2.231 ( 5.995 7.805 9.073) 13.386 2.781 ( -0.685 -2.073 -8.766) 9.033 3.025 ( 3.142 7.536 -2.609) 8.572 3.611 ( 2.352 11.747 5.557) 13.207 3.949 ( 11.019 2.881 -0.164) 11.391 15.716 ( -69.186 -91.806 50.701) 125.641 17.356 ( 1.723 -111.980 13.457) 112.799 22.531 ( -1.602 9.295 17.305) 19.709 24.090 ( -3.062 25.280 -10.541) 27.560 25.639 ( -16.594 -4.991 19.478) 26.070 27.163 ( -5.994 -7.793 -8.613) 13.071 27.646 ( 0.367 -5.231 14.293) 15.225 27.814 ( 13.809 1.279 13.454) 19.321 38.154 ( -3.759 1.179 1.278) 4.142 38.262 ( -5.032 0.749 -0.984) 5.182 38.670 ( 3.677 -2.624 3.818) 5.915 39.297 ( -2.883 -7.165 -10.437) 12.984 ======================= Grid point 851 (110/180) ======================= q-point: ( 0.31 0.12 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.251 ( 5.251 3.572 1.472) 6.519 2.393 ( 4.674 6.900 7.402) 11.146 2.744 ( -0.892 -2.767 -7.198) 7.763 3.131 ( -0.345 8.947 -3.750) 9.707 3.727 ( 1.683 6.075 7.830) 10.052 4.148 ( 9.422 1.207 -1.713) 9.652 13.615 ( -54.544 -116.694 58.782) 141.590 16.264 ( 17.529 -140.302 -3.184) 141.429 22.540 ( -7.041 8.770 17.304) 20.638 24.229 ( -10.296 26.392 -13.658) 31.450 25.318 ( -13.396 -6.028 20.832) 25.490 27.020 ( -4.163 -4.721 -7.677) 9.927 27.462 ( -4.584 -11.575 21.552) 24.890 28.115 ( 14.637 -0.401 9.146) 17.264 38.095 ( -4.648 1.810 0.856) 5.060 38.173 ( -6.124 1.037 -0.797) 6.262 38.708 ( 4.765 -3.813 2.665) 6.659 39.157 ( -3.896 -9.084 -7.281) 12.276 ======================= Grid point 852 (111/180) ======================= q-point: ( 0.38 0.12 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.358 ( 3.717 2.353 -0.662) 4.448 2.518 ( 2.230 6.450 6.551) 9.460 2.700 ( -0.683 -3.286 -5.991) 6.867 3.185 ( -3.820 9.437 -4.221) 11.021 3.795 ( 1.892 1.857 9.090) 9.468 4.275 ( 5.639 -1.378 -2.642) 6.378 11.830 ( -9.937 -124.756 65.998) 141.487 15.344 ( 47.209 -153.878 -17.465) 161.902 22.492 ( -8.941 10.394 16.647) 21.566 24.259 ( -15.211 24.920 -20.254) 35.533 25.115 ( -5.003 -3.215 27.560) 28.195 26.915 ( -1.982 -5.868 0.767) 6.241 27.323 ( -1.923 -5.156 19.028) 19.808 28.283 ( 9.806 -6.538 5.116) 12.848 38.045 ( -3.809 3.171 0.427) 4.975 38.089 ( -5.111 1.729 -0.510) 5.420 38.763 ( 6.014 -3.500 0.978) 7.027 39.005 ( -3.083 -9.315 -4.320) 10.720 ======================= Grid point 853 (112/180) ======================= q-point: ( 0.44 0.12 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 680 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.405 ( -0.192 0.332 -1.654) 1.698 2.577 ( -3.188 5.523 7.374) 9.749 2.670 ( 1.978 -3.426 -6.541) 7.644 3.195 ( -5.244 9.083 -4.219) 11.305 3.822 ( 0.279 -0.483 9.342) 9.359 4.314 ( 2.147 -3.719 -2.876) 5.168 11.099 ( 58.435 -101.213 69.345) 135.895 14.976 ( 83.747 -145.053 -23.263) 169.101 22.464 ( -7.250 12.557 16.275) 21.797 24.242 ( -13.951 24.164 -22.891) 36.091 25.065 ( -0.237 0.411 30.488) 30.492 26.864 ( 2.861 -4.955 6.388) 8.575 27.286 ( 0.524 -0.908 15.477) 15.512 28.332 ( 5.773 -9.999 3.590) 12.091 38.031 ( -2.859 4.951 0.128) 5.718 38.048 ( -1.610 2.788 -0.255) 3.230 38.823 ( 2.663 -4.612 -0.546) 5.353 38.905 ( 3.716 -6.435 -2.358) 7.796 ======================= Grid point 866 (113/180) ======================= q-point: ( 0.19 0.19 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 680 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.097 ( 3.558 6.163 3.459) 7.912 2.216 ( 5.017 8.689 9.808) 14.031 2.779 ( -0.979 -1.696 -8.782) 8.997 3.031 ( 4.665 8.080 -0.751) 9.360 3.688 ( 7.215 12.497 1.227) 14.482 3.832 ( 2.599 4.502 2.545) 5.788 15.999 ( -61.423 -106.387 34.208) 127.519 16.611 ( -51.610 -89.392 24.121) 106.002 22.593 ( 4.349 7.533 20.135) 21.934 24.234 ( 9.647 16.709 -7.994) 20.884 25.775 ( -7.238 -12.536 14.381) 20.405 27.172 ( -4.276 -7.406 -7.055) 11.086 27.627 ( 9.349 16.193 14.775) 23.831 27.680 ( -7.227 -12.517 14.028) 20.142 38.198 ( -0.116 -0.200 1.444) 1.463 38.313 ( -0.795 -1.378 -0.967) 1.861 38.618 ( -0.555 -0.962 3.997) 4.149 39.283 ( -3.825 -6.624 -11.111) 13.490 ======================= Grid point 867 (114/180) ======================= q-point: ( 0.25 0.19 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.213 ( 3.908 4.789 0.719) 6.223 2.376 ( 4.865 6.925 7.764) 11.484 2.742 ( -1.219 -1.778 -6.474) 6.823 3.189 ( 3.760 9.033 -1.316) 9.873 3.817 ( -3.231 9.062 3.555) 10.256 3.984 ( 10.862 0.784 0.287) 10.894 13.596 ( -82.781 -125.636 33.464) 154.133 14.857 ( -23.494 -141.107 6.614) 143.202 22.693 ( -0.850 7.210 22.310) 23.461 24.484 ( 1.966 14.462 -6.801) 16.102 25.455 ( -13.204 -14.775 11.426) 22.873 27.061 ( -3.878 -2.103 -9.076) 10.091 27.451 ( -5.789 -9.603 23.206) 25.773 27.895 ( 10.608 3.124 12.058) 16.361 38.179 ( -2.713 1.312 1.025) 3.183 38.266 ( -3.566 -0.444 -0.780) 3.677 38.604 ( 2.000 -3.785 3.280) 5.393 39.132 ( -4.391 -9.514 -8.394) 13.426 ======================= Grid point 868 (115/180) ======================= q-point: ( 0.31 0.19 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.320 ( 3.884 3.549 -1.486) 5.467 2.511 ( 4.414 4.575 4.333) 7.694 2.707 ( -1.584 -0.489 -2.513) 3.010 3.320 ( 0.093 10.251 -2.555) 10.565 3.822 ( -2.710 3.629 6.445) 7.877 4.145 ( 8.052 -1.470 -1.678) 8.355 11.007 ( -57.310 -148.465 34.037) 162.742 13.177 ( 11.194 -173.584 -14.698) 174.564 22.719 ( -5.196 9.687 22.228) 24.798 24.556 ( -5.445 4.314 -15.191) 16.704 25.145 ( -5.617 -10.151 23.859) 26.530 26.968 ( -7.022 1.133 0.149) 7.114 27.326 ( -1.751 -2.690 17.615) 17.905 28.046 ( 9.424 -6.422 7.933) 13.892 38.141 ( -3.902 2.915 0.592) 4.906 38.195 ( -4.821 1.086 -0.553) 4.973 38.621 ( 5.139 -4.811 1.950) 7.305 38.962 ( -3.751 -10.626 -5.502) 12.540 ======================= Grid point 869 (116/180) ======================= q-point: ( 0.38 0.19 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.402 ( 1.900 2.145 -3.096) 4.219 2.599 ( 2.899 -0.635 -4.120) 5.078 2.690 ( -2.464 4.727 6.591) 8.477 3.377 ( -4.851 10.081 -3.720) 11.789 3.814 ( -0.191 0.258 8.232) 8.238 4.220 ( 4.288 -4.160 -2.485) 6.470 9.158 ( 19.472 -143.753 35.067) 149.244 12.068 ( 66.254 -177.908 -30.302) 192.247 22.720 ( -7.577 13.068 21.242) 26.065 24.441 ( -1.824 -7.541 -17.998) 19.599 25.076 ( -0.061 0.178 31.040) 31.040 26.873 ( -5.931 4.041 9.989) 12.300 27.310 ( -1.027 2.125 8.943) 9.249 28.102 ( 8.151 -11.711 5.151) 15.169 38.116 ( -2.808 4.169 0.196) 5.030 38.137 ( -4.105 3.033 -0.251) 5.110 38.684 ( 7.390 -4.356 0.017) 8.579 38.811 ( -1.692 -10.305 -2.736) 10.796 ======================= Grid point 883 (117/180) ======================= q-point: ( 0.25 0.25 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 680 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.304 ( 2.621 4.540 -1.848) 5.559 2.490 ( 2.610 4.521 3.322) 6.188 2.720 ( -0.117 -0.203 -1.071) 1.097 3.367 ( 5.206 9.017 -0.910) 10.451 3.924 ( 0.072 0.125 4.719) 4.721 4.013 ( 2.283 3.954 -1.535) 4.817 10.873 ( -87.084 -150.833 14.462) 174.767 12.060 ( -80.779 -139.914 -8.664) 161.791 22.817 ( 3.404 5.896 23.928) 24.878 24.610 ( -2.663 -4.613 -12.805) 13.868 25.133 ( -7.324 -12.686 24.226) 28.311 27.072 ( 1.131 1.959 -11.548) 11.768 27.318 ( -2.157 -3.736 25.902) 26.259 27.916 ( -0.443 -0.768 9.679) 9.719 38.201 ( 0.473 0.819 0.424) 1.036 38.244 ( -0.926 -1.603 -0.458) 1.907 38.541 ( -1.285 -2.225 2.580) 3.641 38.939 ( -5.759 -9.974 -6.098) 13.032 ======================= Grid point 884 (118/180) ======================= q-point: ( 0.31 0.25 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.389 ( 2.649 3.539 -3.747) 5.795 2.550 ( 2.000 -0.200 -4.252) 4.703 2.746 ( 1.178 4.367 7.268) 8.561 3.523 ( 1.019 10.543 -1.680) 10.724 3.867 ( -5.647 0.978 5.768) 8.131 4.092 ( 5.727 -3.879 -1.974) 7.193 8.035 ( -61.197 -148.403 -0.909) 160.529 9.684 ( -7.738 -178.636 -32.868) 181.800 22.932 ( -0.682 12.726 22.158) 25.561 24.310 ( -7.201 -25.574 -9.053) 28.068 25.070 ( 1.348 1.712 32.093) 32.167 27.077 ( -6.778 8.569 -3.891) 11.598 27.320 ( 2.620 1.535 14.397) 14.714 27.880 ( 3.098 -10.213 7.573) 13.086 38.206 ( -2.388 2.961 -0.024) 3.804 38.215 ( -1.991 1.652 -0.240) 2.598 38.534 ( 4.189 -3.775 1.223) 5.770 38.756 ( -3.990 -10.253 -3.587) 11.572 ======================= Grid point 885 (119/180) ======================= q-point: ( 0.38 0.25 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 680 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.440 ( -0.937 1.624 -4.605) 4.972 2.559 ( 1.301 -2.254 -6.446) 6.952 2.811 ( -3.389 5.869 10.521) 12.515 3.570 ( -5.745 9.951 -3.780) 12.096 3.816 ( -0.164 0.284 7.367) 7.374 4.119 ( 3.526 -6.107 -2.206) 7.388 6.631 ( 57.811 -100.132 -8.898) 115.964 8.679 ( 92.344 -159.945 -46.877) 190.544 23.003 ( -9.049 15.672 20.353) 27.235 24.093 ( 13.267 -22.979 -3.492) 26.763 25.099 ( -0.743 1.288 32.280) 32.314 27.054 ( -6.958 12.051 0.916) 13.945 27.363 ( -1.631 2.825 7.757) 8.416 27.849 ( 7.729 -13.387 6.765) 16.874 38.194 ( -1.461 2.531 -0.019) 2.923 38.209 ( -2.977 5.157 -0.251) 5.960 38.594 ( 3.500 -6.062 -0.670) 7.031 38.629 ( 3.670 -6.357 -1.355) 7.464 ======================= Grid point 901 (120/180) ======================= q-point: ( 0.31 0.31 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 680 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.459 ( 2.033 3.521 -5.299) 6.679 2.532 ( -0.932 -1.615 -6.174) 6.449 2.868 ( 4.396 7.614 10.876) 13.985 3.725 ( 5.394 9.343 0.551) 10.802 3.846 ( -2.083 -3.607 5.712) 7.069 4.003 ( -2.551 -4.419 -4.086) 6.537 5.789 ( -36.134 -62.587 -43.642) 84.424 6.677 ( -63.318 -109.669 -55.715) 138.350 23.229 ( 9.804 16.980 17.068) 25.996 23.780 ( -14.198 -24.592 5.117) 28.853 25.112 ( 0.854 1.478 32.873) 32.917 27.209 ( 1.797 3.112 -11.892) 12.423 27.409 ( 4.510 7.811 14.721) 17.265 27.669 ( -6.008 -10.407 8.797) 14.893 38.221 ( 0.158 0.273 0.178) 0.362 38.282 ( 1.616 2.798 -1.118) 3.419 38.495 ( 0.275 0.477 0.356) 0.656 38.580 ( -4.172 -7.226 -1.538) 8.485 ======================= Grid point 1084 (121/180) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.781 ( 0.000 -0.000 17.611) 17.611 1.781 ( 0.000 -0.000 17.611) 17.611 2.386 ( 0.000 -0.000 -11.690) 11.690 2.386 ( 0.000 0.000 -11.690) 11.690 2.490 ( -0.000 0.000 21.374) 21.374 3.163 ( -0.000 0.000 -11.668) 11.668 21.486 ( -0.000 0.000 14.414) 14.414 21.486 ( -0.000 -0.000 14.414) 14.414 22.164 ( 0.000 0.000 -17.436) 17.436 22.164 ( 0.000 -0.000 -17.436) 17.436 24.188 ( 0.000 -0.000 52.652) 52.652 25.218 ( 0.000 -0.000 5.738) 5.738 28.592 ( 0.000 -0.000 -1.755) 1.755 28.738 ( 0.000 -0.000 -6.249) 6.249 38.137 ( 0.000 -0.000 2.059) 2.059 38.137 ( 0.000 -0.000 2.059) 2.059 38.214 ( 0.000 0.000 -1.564) 1.564 38.214 ( -0.000 -0.000 -1.564) 1.564 ======================= Grid point 1085 (122/180) ======================= q-point: ( 0.06 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.815 ( 2.961 1.710 17.131) 17.469 1.820 ( 3.327 1.921 17.048) 17.475 2.409 ( 1.989 1.148 -11.565) 11.791 2.420 ( 2.785 1.608 -11.773) 12.204 2.568 ( 6.883 3.974 19.960) 21.485 3.198 ( 3.122 1.802 -10.748) 11.336 21.220 ( -20.254 -11.694 17.687) 29.322 21.596 ( 9.402 5.428 14.328) 17.976 21.757 ( -29.171 -16.842 -5.822) 34.183 22.265 ( 8.613 4.973 -17.095) 19.778 24.713 ( 39.023 22.530 41.616) 61.338 25.561 ( 26.576 15.344 5.921) 31.254 28.444 ( -12.111 -6.992 -1.747) 14.093 28.603 ( -11.582 -6.687 -6.625) 14.924 38.149 ( 0.998 0.576 2.041) 2.344 38.222 ( 7.072 4.083 2.998) 8.699 38.226 ( 0.950 0.548 -1.560) 1.907 38.375 ( 13.037 7.527 -4.909) 15.834 ======================= Grid point 1086 (123/180) ======================= q-point: ( 0.12 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 690 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.908 ( 5.122 2.957 15.868) 16.934 1.917 ( 5.009 2.892 15.584) 16.623 2.471 ( 3.403 1.964 -11.196) 11.866 2.497 ( 3.749 2.165 -11.961) 12.720 2.786 ( 12.028 6.945 16.496) 21.564 3.305 ( 6.429 3.712 -8.389) 11.202 20.709 ( -24.607 -14.207 21.631) 35.710 21.066 ( -29.926 -17.278 4.868) 34.897 21.875 ( 14.359 8.290 14.016) 21.711 22.519 ( 12.994 7.502 -16.243) 22.113 25.682 ( 43.757 25.263 32.002) 59.808 26.209 ( 27.465 15.857 11.719) 33.810 28.125 ( -14.304 -8.258 -4.817) 17.205 28.254 ( -18.410 -10.629 -7.326) 22.484 38.175 ( 1.110 0.641 1.955) 2.338 38.249 ( 0.926 0.534 -1.526) 1.863 38.421 ( 9.804 5.660 4.928) 12.347 38.714 ( 15.279 8.821 -10.193) 20.375 ======================= Grid point 1087 (124/180) ======================= q-point: ( 0.19 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.037 ( 6.238 3.601 14.162) 15.889 2.037 ( 5.568 3.215 13.396) 14.859 2.556 ( 3.999 2.309 -10.589) 11.552 2.576 ( 3.060 1.767 -12.023) 12.532 3.085 ( 13.971 8.066 13.003) 20.720 3.484 ( 9.265 5.349 -5.852) 12.194 20.045 ( -35.622 -20.566 28.401) 49.985 20.494 ( -21.189 -12.234 6.492) 25.314 22.194 ( 13.031 7.523 13.370) 20.129 22.804 ( 11.420 6.593 -15.286) 20.187 26.451 ( 14.317 8.266 28.763) 33.175 26.785 ( 30.312 17.501 18.346) 39.518 27.786 ( -19.173 -11.070 -7.831) 23.483 27.938 ( -3.408 -1.968 -9.951) 10.700 38.190 ( 0.021 0.012 1.757) 1.757 38.258 ( -0.346 -0.200 -1.427) 1.482 38.630 ( 8.209 4.739 6.384) 11.428 39.006 ( 10.032 5.792 -12.471) 17.021 ======================= Grid point 1088 (125/180) ======================= q-point: ( 0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 690 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.163 ( 5.478 3.163 10.705) 12.434 2.181 ( 6.437 3.716 12.279) 14.354 2.631 ( 1.862 1.075 -11.282) 11.485 2.645 ( 3.850 2.223 -9.741) 10.708 3.393 ( 13.060 7.540 10.598) 18.432 3.710 ( 10.593 6.116 -4.378) 12.992 19.115 ( -46.993 -27.132 41.530) 68.332 20.024 ( -22.401 -12.933 -1.618) 25.917 22.424 ( 6.932 4.002 12.331) 14.701 22.998 ( 5.402 3.119 -14.637) 15.911 26.404 ( -11.591 -6.692 28.367) 31.365 27.284 ( -9.452 -5.457 -13.051) 17.013 27.569 ( 20.231 11.681 16.979) 28.879 28.000 ( 5.820 3.360 -3.501) 7.578 38.171 ( -1.796 -1.037 1.463) 2.538 38.229 ( -2.251 -1.300 -1.270) 2.893 38.778 ( 4.908 2.834 6.672) 8.754 39.157 ( 3.511 2.027 -11.846) 12.521 ======================= Grid point 1089 (126/180) ======================= q-point: ( 0.31 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.279 ( 4.835 2.791 7.885) 9.661 2.321 ( 5.855 3.380 10.401) 12.405 2.661 ( 0.826 0.477 -9.820) 9.867 2.725 ( 3.158 1.823 -8.692) 9.426 3.660 ( 10.519 6.073 9.447) 15.387 3.945 ( 9.899 5.715 -4.125) 12.152 17.946 ( -56.124 -32.403 56.599) 86.043 19.443 ( -29.478 -17.019 -14.387) 36.954 22.498 ( -0.209 -0.121 10.982) 10.985 23.041 ( -1.427 -0.824 -14.514) 14.607 26.098 ( -13.617 -7.862 26.800) 31.072 26.980 ( -11.973 -6.913 -15.277) 20.604 28.019 ( 10.762 6.213 11.443) 16.893 28.137 ( 9.252 5.342 6.466) 12.488 38.111 ( -3.354 -1.937 1.173) 4.047 38.160 ( -3.697 -2.134 -1.123) 4.414 38.855 ( 2.129 1.229 5.826) 6.323 39.177 ( -1.295 -0.748 -9.690) 9.804 ======================= Grid point 1090 (127/180) ======================= q-point: ( 0.38 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 690 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.376 ( 3.707 2.140 5.312) 6.822 2.439 ( 4.537 2.620 8.718) 10.171 2.671 ( 0.129 0.075 -8.135) 8.137 2.785 ( 2.147 1.240 -7.585) 7.980 3.861 ( 7.341 4.238 9.045) 12.396 4.141 ( 7.343 4.239 -4.441) 9.572 16.669 ( -55.005 -31.757 70.535) 94.917 18.732 ( -32.176 -18.577 -28.072) 46.567 22.436 ( -4.517 -2.608 9.580) 10.908 22.957 ( -5.322 -3.072 -14.839) 16.061 25.843 ( -8.626 -4.980 27.576) 29.319 26.778 ( -6.102 -3.523 -16.591) 18.025 28.062 ( -1.953 -1.128 17.275) 17.421 28.386 ( 8.753 5.053 2.677) 10.455 38.029 ( -3.687 -2.128 0.998) 4.372 38.073 ( -3.805 -2.197 -1.062) 4.520 38.885 ( 0.826 0.477 4.169) 4.277 39.118 ( -3.574 -2.063 -6.926) 8.062 ======================= Grid point 1091 (128/180) ======================= q-point: ( 0.44 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.443 ( 2.093 1.208 3.390) 4.163 2.519 ( 2.520 1.455 7.493) 8.038 2.670 ( -0.145 -0.084 -6.749) 6.751 2.821 ( 1.044 0.603 -6.689) 6.797 3.987 ( 3.823 2.207 8.848) 9.888 4.267 ( 3.754 2.168 -4.689) 6.386 15.614 ( -35.498 -20.495 80.839) 90.637 18.096 ( -21.961 -12.679 -38.640) 46.218 22.331 ( -4.056 -2.341 8.499) 9.704 22.838 ( -4.446 -2.567 -15.286) 16.125 25.711 ( -3.382 -1.952 28.857) 29.120 26.692 ( -2.031 -1.172 -17.315) 17.473 28.000 ( -2.749 -1.587 22.413) 22.637 28.515 ( 3.147 1.817 -1.664) 3.997 37.958 ( -2.402 -1.387 0.945) 2.930 38.000 ( -2.397 -1.384 -1.078) 2.971 38.902 ( 0.901 0.520 2.112) 2.354 39.035 ( -3.429 -1.980 -4.155) 5.740 ======================= Grid point 1092 (129/180) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 374 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.467 ( -0.000 -0.000 2.644) 2.644 2.548 ( 0.000 0.000 7.033) 7.033 2.668 ( 0.000 0.000 -6.190) 6.190 2.832 ( 0.000 0.000 -6.334) 6.334 4.030 ( 0.000 0.000 8.751) 8.751 4.309 ( 0.000 0.000 -4.739) 4.739 15.197 ( 0.000 0.000 84.774) 84.774 17.835 ( 0.000 0.000 -42.635) 42.635 22.282 ( 0.000 0.000 8.091) 8.091 22.784 ( 0.000 0.000 -15.489) 15.489 25.676 ( 0.000 0.000 29.374) 29.374 26.671 ( 0.000 0.000 -17.490) 17.490 27.966 ( 0.000 0.000 24.160) 24.160 28.547 ( 0.000 0.000 -3.250) 3.250 37.930 ( 0.000 0.000 0.940) 0.940 37.972 ( 0.000 0.000 -1.096) 1.096 38.920 ( 0.000 0.000 0.678) 0.678 38.986 ( 0.000 0.000 -2.477) 2.477 ======================= Grid point 1102 (130/180) ======================= q-point: ( 0.06 0.06 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.882 ( 2.867 4.965 16.275) 17.255 1.884 ( 2.486 4.307 15.993) 16.748 2.455 ( 2.017 3.494 -10.836) 11.563 2.471 ( 1.922 3.330 -12.137) 12.731 2.718 ( 6.398 11.081 17.298) 21.516 3.269 ( 3.140 5.439 -9.090) 11.048 20.845 ( -14.100 -24.422 20.287) 34.739 21.220 ( -19.317 -33.457 3.183) 38.764 21.813 ( 8.412 14.569 13.900) 21.823 22.453 ( 8.053 13.948 -16.388) 22.978 25.419 ( 25.875 44.817 33.980) 61.909 26.036 ( 16.759 29.028 9.476) 34.832 28.212 ( -8.655 -14.991 -3.454) 17.651 28.360 ( -10.046 -17.399 -7.170) 21.332 38.172 ( 0.874 1.515 2.018) 2.670 38.247 ( 0.851 1.474 -1.554) 2.304 38.360 ( 5.343 9.255 4.380) 11.549 38.617 ( 8.873 15.368 -8.981) 19.889 ======================= Grid point 1103 (131/180) ======================= q-point: ( 0.12 0.06 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.978 ( 3.925 3.756 14.071) 15.083 2.001 ( 4.714 5.869 14.741) 16.552 2.530 ( 2.066 3.286 -11.298) 11.946 2.547 ( 3.559 3.566 -10.857) 11.969 2.979 ( 10.263 12.424 13.506) 21.026 3.408 ( 6.297 6.669 -6.549) 11.270 20.296 ( -23.602 -27.731 21.987) 42.538 20.539 ( -17.933 -36.592 9.645) 41.876 22.133 ( 10.084 16.779 14.455) 24.335 22.769 ( 9.612 17.884 -15.738) 25.688 26.299 ( 26.254 35.200 27.667) 51.902 26.542 ( 16.551 15.266 19.264) 29.632 27.936 ( -11.033 -11.230 -8.755) 18.014 27.977 ( -10.381 -15.064 -8.293) 20.087 38.199 ( 0.257 1.575 1.938) 2.510 38.272 ( -0.014 1.615 -1.525) 2.221 38.549 ( 7.032 6.828 5.940) 11.461 38.906 ( 9.483 9.640 -12.109) 18.152 ======================= Grid point 1104 (132/180) ======================= q-point: ( 0.19 0.06 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.085 ( 5.030 2.554 11.517) 12.825 2.147 ( 5.206 6.469 12.854) 15.303 2.585 ( 2.076 0.886 -11.101) 11.328 2.651 ( 3.020 5.760 -9.667) 11.652 3.281 ( 11.005 11.688 10.465) 19.164 3.604 ( 8.936 6.690 -4.423) 12.007 19.436 ( -36.398 -43.214 30.300) 64.112 19.932 ( -9.307 -46.516 6.333) 47.859 22.436 ( 5.770 16.156 14.719) 22.604 23.079 ( 3.602 20.931 -15.492) 26.289 26.541 ( -8.714 -0.298 28.046) 29.370 27.178 ( 26.581 21.028 13.925) 36.642 27.529 ( -13.314 -14.253 -5.089) 20.157 27.922 ( 5.000 0.581 -7.952) 9.411 38.202 ( -1.562 1.107 1.731) 2.581 38.269 ( -2.128 1.207 -1.425) 2.832 38.709 ( 5.894 2.995 6.687) 9.403 39.097 ( 5.674 3.052 -12.460) 14.028 ======================= Grid point 1105 (133/180) ======================= q-point: ( 0.25 0.06 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.194 ( 5.552 1.302 8.756) 10.449 2.296 ( 4.820 6.538 10.760) 13.482 2.618 ( 1.707 -0.538 -9.626) 9.791 2.754 ( 1.484 7.168 -8.902) 11.525 3.560 ( 9.651 9.262 8.914) 16.074 3.828 ( 10.123 5.736 -3.606) 12.181 18.251 ( -41.948 -63.557 43.196) 87.550 19.243 ( -7.382 -67.679 -4.264) 68.213 22.616 ( -2.367 14.482 14.633) 20.723 23.274 ( -6.417 23.378 -15.906) 28.995 26.268 ( -15.241 -7.710 25.921) 31.042 27.112 ( -13.113 -10.232 -14.373) 21.982 27.817 ( 20.950 11.456 14.332) 27.849 28.038 ( 6.441 0.554 3.229) 7.226 38.165 ( -3.629 0.432 1.420) 3.921 38.222 ( -4.321 0.508 -1.263) 4.531 38.804 ( 3.972 -0.266 6.347) 7.492 39.160 ( 1.438 -1.795 -10.879) 11.120 ======================= Grid point 1106 (134/180) ======================= q-point: ( 0.31 0.06 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.294 ( 5.382 0.214 6.106) 8.142 2.431 ( 3.774 6.023 8.527) 11.101 2.633 ( 1.148 -1.212 -7.487) 7.671 2.837 ( -0.439 7.916 -8.047) 11.297 3.781 ( 7.606 6.030 8.569) 12.948 4.042 ( 9.061 4.079 -3.879) 10.667 16.833 ( -38.686 -83.693 56.446) 108.108 18.375 ( -2.434 -91.088 -17.656) 92.815 22.641 ( -10.125 13.236 14.197) 21.892 23.320 ( -16.064 25.825 -17.222) 34.952 25.959 ( -11.737 -6.733 26.217) 29.503 26.854 ( -7.929 -5.871 -15.917) 18.727 28.031 ( 2.199 -3.707 14.759) 15.375 28.241 ( 12.938 3.817 5.610) 14.610 38.095 ( -4.852 0.180 1.096) 4.978 38.141 ( -5.378 0.039 -1.080) 5.486 38.846 ( 2.658 -2.091 5.064) 6.089 39.126 ( -1.355 -4.441 -8.340) 9.546 ======================= Grid point 1107 (135/180) ======================= q-point: ( 0.38 0.06 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.375 ( 4.402 -0.655 3.858) 5.889 2.536 ( 2.319 4.782 5.967) 7.991 2.635 ( 0.415 -1.095 -4.760) 4.902 2.891 ( -2.271 7.954 -7.178) 10.952 3.933 ( 5.229 2.927 8.589) 10.472 4.201 ( 6.214 1.795 -4.364) 7.803 15.446 ( -18.184 -94.310 67.867) 117.605 17.478 ( 13.271 -105.929 -30.330) 110.982 22.562 ( -13.626 13.594 13.620) 23.579 23.260 ( -21.261 28.268 -18.829) 40.071 25.763 ( -5.682 -3.311 28.101) 28.860 26.724 ( -3.406 -1.999 -16.995) 17.448 27.982 ( -0.511 -6.691 21.225) 22.260 28.424 ( 7.502 -1.240 0.414) 7.615 38.017 ( -4.579 0.810 0.842) 4.726 38.054 ( -4.661 0.208 -0.925) 4.757 38.864 ( 2.442 -2.503 3.142) 4.702 39.046 ( -2.118 -5.254 -5.481) 7.882 ======================= Grid point 1108 (136/180) ======================= q-point: ( 0.44 0.06 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.424 ( 2.487 -1.602 2.451) 3.842 2.600 ( 1.261 2.133 1.847) 3.090 2.626 ( -1.040 0.360 -0.450) 1.189 2.916 ( -3.642 7.496 -6.570) 10.612 4.012 ( 2.228 0.298 8.538) 8.829 4.282 ( 2.746 -0.626 -4.566) 5.365 14.552 ( 21.118 -86.855 74.943) 116.646 16.884 ( 40.996 -104.580 -38.232) 118.656 22.482 ( -11.929 15.738 13.215) 23.761 23.189 ( -20.476 30.938 -19.777) 42.042 25.688 ( -1.615 -0.408 29.340) 29.388 26.681 ( -1.019 0.057 -17.289) 17.319 27.919 ( 1.291 -6.261 24.570) 25.388 28.490 ( 4.070 -4.266 -2.639) 6.460 37.967 ( -2.876 2.179 0.702) 3.676 37.999 ( -2.444 1.155 -0.834) 2.829 38.886 ( 2.695 -2.162 1.048) 3.610 38.969 ( -0.632 -4.682 -2.892) 5.540 ======================= Grid point 1119 (137/180) ======================= q-point: ( 0.12 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 690 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.054 ( 2.379 4.121 11.502) 12.447 2.133 ( 4.238 7.341 13.038) 15.552 2.574 ( 1.005 1.741 -11.132) 11.312 2.652 ( 3.738 6.474 -8.688) 11.462 3.247 ( 8.370 14.498 9.708) 19.352 3.558 ( 4.913 8.509 -4.230) 10.697 19.634 ( -25.256 -43.745 18.002) 53.624 19.638 ( -30.743 -53.249 16.505) 63.663 22.475 ( 9.947 17.229 16.485) 25.837 23.165 ( 12.175 21.087 -16.025) 29.150 26.644 ( -1.818 -3.148 26.030) 26.283 27.014 ( 19.395 33.593 21.134) 44.174 27.585 ( -11.528 -19.967 -8.313) 24.508 27.874 ( 0.702 1.216 -9.801) 9.901 38.226 ( 0.515 0.892 1.926) 2.184 38.299 ( 0.444 0.769 -1.520) 1.761 38.667 ( 2.876 4.982 6.619) 8.770 39.058 ( 3.194 5.532 -12.694) 14.211 ======================= Grid point 1120 (138/180) ======================= q-point: ( 0.19 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.137 ( 3.378 2.848 8.712) 9.768 2.278 ( 4.646 6.670 10.326) 13.141 2.604 ( 0.826 1.253 -8.538) 8.669 2.785 ( 3.542 7.734 -8.010) 11.684 3.520 ( 7.872 12.418 6.941) 16.259 3.734 ( 7.290 6.537 -2.410) 10.084 18.326 ( -48.960 -71.866 25.934) 90.744 18.696 ( -19.242 -79.343 8.616) 82.096 22.766 ( 4.255 16.443 18.775) 25.318 23.537 ( 4.974 23.813 -16.996) 29.675 26.428 ( -12.621 -10.774 23.550) 28.809 27.205 ( -11.537 -14.539 -12.935) 22.623 27.610 ( 18.683 18.726 17.508) 31.722 27.949 ( 4.291 1.455 0.770) 4.596 38.224 ( -1.839 0.917 1.754) 2.702 38.292 ( -2.269 0.798 -1.431) 2.799 38.739 ( 2.737 0.137 6.598) 7.144 39.116 ( 1.293 -1.096 -11.703) 11.825 ======================= Grid point 1121 (139/180) ======================= q-point: ( 0.25 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.222 ( 4.011 1.641 6.053) 7.445 2.410 ( 4.292 4.403 5.652) 8.352 2.631 ( 0.431 2.397 -3.556) 4.310 2.913 ( 1.725 8.985 -7.766) 12.000 3.739 ( 5.620 8.750 6.333) 12.176 3.926 ( 8.926 4.143 -2.226) 10.089 16.611 ( -50.568 -104.852 35.850) 121.804 17.449 ( -15.368 -114.771 -4.333) 115.877 22.921 ( -4.230 15.341 20.278) 25.777 23.773 ( -5.273 24.703 -18.959) 31.583 26.092 ( -13.114 -10.487 23.230) 28.664 26.920 ( -8.136 -8.791 -14.937) 19.146 27.950 ( 4.247 0.475 13.290) 13.960 28.057 ( 11.644 3.105 8.743) 14.888 38.182 ( -4.200 1.082 1.416) 4.563 38.238 ( -4.869 0.868 -1.243) 5.100 38.768 ( 2.768 -3.248 5.760) 7.169 39.089 ( -0.445 -5.376 -9.601) 11.013 ======================= Grid point 1122 (140/180) ======================= q-point: ( 0.31 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.302 ( 4.084 0.660 3.681) 5.537 2.499 ( 3.474 0.208 -1.356) 3.735 2.670 ( -0.311 5.656 3.923) 6.891 3.011 ( -1.029 9.816 -7.528) 12.413 3.884 ( 4.219 4.394 7.126) 9.375 4.099 ( 7.709 1.722 -3.183) 8.516 14.693 ( -33.663 -134.913 45.580) 146.329 16.032 ( 2.035 -146.613 -19.117) 147.868 22.934 ( -11.103 15.071 20.625) 27.853 23.842 ( -13.977 23.588 -21.806) 35.032 25.830 ( -7.438 -6.414 26.469) 28.233 26.762 ( -4.028 -3.260 -16.573) 17.365 27.920 ( -0.831 -6.732 20.017) 21.135 28.259 ( 9.363 -1.972 3.619) 10.230 38.114 ( -5.099 1.637 0.986) 5.445 38.155 ( -5.887 1.243 -0.953) 6.092 38.778 ( 3.214 -4.693 4.152) 7.042 39.009 ( -1.199 -7.346 -6.873) 10.131 ======================= Grid point 1123 (141/180) ======================= q-point: ( 0.38 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.367 ( 3.149 -0.126 1.797) 3.628 2.535 ( 2.548 -2.561 -5.191) 6.324 2.722 ( -1.760 7.708 8.132) 11.342 3.067 ( -3.717 9.766 -7.074) 12.619 3.970 ( 2.991 0.864 7.732) 8.336 4.209 ( 4.825 -0.986 -3.912) 6.289 13.064 ( 10.700 -147.422 53.804) 157.298 14.830 ( 38.662 -161.368 -31.835) 168.961 22.874 ( -13.137 16.468 20.231) 29.208 23.795 ( -16.542 22.125 -23.505) 36.271 25.716 ( -2.335 -1.343 29.166) 29.290 26.704 ( -1.623 0.092 -16.746) 16.825 27.834 ( -0.195 -7.474 24.114) 25.247 28.343 ( 6.327 -6.866 -0.554) 9.353 38.054 ( -4.173 2.845 0.511) 5.076 38.077 ( -4.875 2.106 -0.568) 5.341 38.793 ( 4.098 -4.640 1.989) 6.502 38.918 ( -0.602 -7.645 -3.963) 8.633 ======================= Grid point 1124 (142/180) ======================= q-point: ( 0.44 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.396 ( 0.770 -1.334 0.983) 1.827 2.543 ( 1.911 -3.310 -5.637) 6.811 2.747 ( -4.193 7.262 8.704) 12.086 3.081 ( -5.276 9.138 -6.750) 12.526 4.000 ( 0.799 -1.384 7.835) 7.996 4.244 ( 1.852 -3.208 -4.086) 5.515 12.402 ( 73.937 -128.063 57.353) 158.607 14.348 ( 85.981 -148.924 -37.072) 175.913 22.839 ( -10.815 18.732 19.956) 29.429 23.757 ( -13.394 23.199 -23.799) 35.833 25.695 ( -0.585 1.014 29.864) 29.887 26.693 ( -0.708 1.227 -16.458) 16.519 27.792 ( 3.287 -5.693 25.321) 26.160 28.359 ( 5.030 -8.712 -2.087) 10.274 38.034 ( -2.579 4.466 0.161) 5.160 38.043 ( -1.938 3.357 -0.249) 3.884 38.818 ( 2.866 -4.964 0.157) 5.735 38.861 ( 3.418 -5.921 -1.871) 7.088 ======================= Grid point 1137 (143/180) ======================= q-point: ( 0.19 0.19 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.195 ( 1.799 3.115 5.972) 6.972 2.392 ( 2.693 4.665 4.363) 6.932 2.642 ( 1.692 2.930 -1.778) 3.822 2.943 ( 4.747 8.221 -7.312) 11.982 3.747 ( 5.935 10.280 3.833) 12.474 3.855 ( 3.489 6.044 -0.319) 6.986 16.579 ( -62.669 -108.546 21.801) 127.220 16.925 ( -57.789 -100.093 6.413) 115.755 23.037 ( 6.186 10.715 22.486) 25.665 23.939 ( 9.472 16.405 -19.041) 26.859 26.159 ( -9.051 -15.676 21.265) 27.926 26.948 ( -6.343 -10.986 -14.342) 19.148 27.924 ( 7.358 12.744 12.148) 19.082 27.955 ( -0.615 -1.066 10.846) 10.915 38.229 ( -0.324 -0.562 1.557) 1.687 38.290 ( -0.675 -1.168 -1.286) 1.864 38.722 ( -0.936 -1.621 6.084) 6.365 39.061 ( -2.464 -4.269 -10.199) 11.327 ======================= Grid point 1138 (144/180) ======================= q-point: ( 0.25 0.19 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.257 ( 2.568 1.985 3.520) 4.788 2.453 ( 1.859 0.486 -2.570) 3.209 2.719 ( 1.866 6.108 6.255) 8.940 3.095 ( 2.772 9.520 -7.375) 12.357 3.892 ( 1.261 6.893 3.663) 7.907 3.986 ( 7.242 1.956 -0.453) 7.515 14.192 ( -70.381 -142.474 24.487) 160.785 14.854 ( -41.752 -149.226 -6.590) 155.097 23.172 ( -1.830 9.838 23.888) 25.899 24.148 ( -1.713 12.337 -21.833) 25.136 25.875 ( -7.594 -10.703 24.946) 28.187 26.792 ( -3.473 -4.024 -16.692) 17.518 27.897 ( -2.635 -4.323 17.983) 18.682 28.107 ( 6.458 0.765 7.171) 9.681 38.202 ( -2.992 0.818 1.141) 3.305 38.247 ( -3.445 -0.098 -1.005) 3.590 38.689 ( 0.945 -4.553 4.980) 6.813 38.961 ( -2.309 -7.392 -7.990) 11.127 ======================= Grid point 1139 (145/180) ======================= q-point: ( 0.31 0.19 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.319 ( 2.922 1.083 1.429) 3.429 2.476 ( 1.843 -1.748 -5.083) 5.682 2.810 ( 0.647 7.688 9.674) 12.373 3.211 ( -0.927 10.445 -7.657) 12.984 3.949 ( 0.671 2.243 5.614) 6.083 4.107 ( 5.963 -0.812 -2.194) 6.405 11.656 ( -38.854 -174.280 29.494) 180.978 12.772 ( -5.001 -185.333 -23.695) 186.909 23.187 ( -7.311 10.585 22.904) 26.270 24.134 ( -8.548 5.114 -22.723) 24.811 25.731 ( -1.834 -2.777 29.506) 29.693 26.740 ( -1.695 1.284 -17.348) 17.477 27.798 ( -2.845 -5.352 21.478) 22.317 28.171 ( 5.131 -6.791 2.930) 9.002 38.154 ( -4.161 2.433 0.681) 4.868 38.182 ( -4.650 1.460 -0.661) 4.918 38.673 ( 3.329 -5.752 3.138) 7.349 38.850 ( -1.277 -8.723 -5.251) 10.261 ======================= Grid point 1140 (146/180) ======================= q-point: ( 0.38 0.19 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.369 ( 1.789 0.271 -0.047) 1.810 2.485 ( 1.644 -2.406 -5.212) 5.971 2.880 ( -2.000 8.220 10.017) 13.111 3.260 ( -4.693 9.833 -7.397) 13.169 3.969 ( 1.088 -0.804 6.662) 6.798 4.165 ( 3.408 -3.414 -3.083) 5.725 9.863 ( 40.436 -176.025 34.179) 183.815 11.360 ( 62.858 -190.387 -37.134) 203.905 23.161 ( -8.491 12.799 21.345) 26.296 24.033 ( -5.447 2.174 -20.885) 21.693 25.720 ( -0.438 1.753 30.568) 30.621 26.738 ( -1.906 3.579 -16.399) 16.893 27.721 ( -0.397 -3.799 22.234) 22.560 28.172 ( 5.503 -10.171 0.436) 11.572 38.121 ( -3.134 3.893 0.230) 5.003 38.131 ( -3.807 3.273 -0.273) 5.028 38.692 ( 5.270 -5.525 0.746) 7.672 38.757 ( 0.546 -8.599 -2.365) 8.935 ======================= Grid point 1154 (147/180) ======================= q-point: ( 0.25 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 690 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.298 ( 1.282 2.221 1.272) 2.862 2.449 ( -0.301 -0.521 -4.886) 4.923 2.842 ( 3.526 6.107 10.351) 12.525 3.274 ( 4.940 8.557 -7.789) 12.582 3.997 ( 0.680 1.178 2.307) 2.678 4.008 ( 1.728 2.993 0.681) 3.523 11.157 ( -95.297 -165.060 13.818) 191.095 11.798 ( -91.766 -158.944 -15.665) 184.200 23.303 ( 2.364 4.095 23.095) 23.574 24.223 ( -2.483 -4.300 -21.420) 21.988 25.731 ( -1.819 -3.151 30.068) 30.287 26.766 ( 0.579 1.002 -18.450) 18.486 27.804 ( -2.845 -4.927 19.617) 20.425 28.083 ( -1.719 -2.977 5.200) 6.234 38.211 ( 0.056 0.097 0.522) 0.534 38.234 ( -0.679 -1.175 -0.558) 1.467 38.607 ( -1.997 -3.458 3.859) 5.554 38.814 ( -4.303 -7.452 -5.945) 10.459 ======================= Grid point 1155 (148/180) ======================= q-point: ( 0.31 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 1280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.344 ( 1.928 1.472 -0.584) 2.495 2.443 ( 0.842 -1.480 -4.904) 5.191 2.951 ( 2.302 6.667 11.407) 13.411 3.411 ( -0.340 9.973 -8.706) 13.242 3.974 ( -2.584 0.448 4.394) 5.117 4.070 ( 4.087 -2.961 -0.708) 5.096 8.084 ( -51.366 -185.291 7.420) 192.423 8.979 ( -23.582 -197.953 -33.471) 202.143 23.357 ( -2.136 7.627 19.044) 20.625 24.055 ( -5.136 -11.251 -14.865) 19.337 25.736 ( 1.079 2.690 31.626) 31.759 26.805 ( -0.124 4.758 -18.597) 19.197 27.720 ( -2.328 -2.395 18.396) 18.697 28.011 ( 0.986 -9.056 3.903) 9.910 38.206 ( -2.199 2.396 0.022) 3.252 38.210 ( -1.993 1.753 -0.194) 2.662 38.567 ( 2.264 -4.784 2.023) 5.666 38.682 ( -1.964 -8.162 -3.438) 9.072 ======================= Grid point 1156 (149/180) ======================= q-point: ( 0.38 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 690 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.376 ( -0.201 0.348 -1.498) 1.551 2.445 ( 0.997 -1.728 -4.506) 4.928 3.031 ( -3.953 6.847 10.667) 13.278 3.437 ( -4.849 8.399 -8.491) 12.890 3.949 ( 0.509 -0.882 5.501) 5.595 4.086 ( 2.493 -4.318 -1.498) 5.206 6.567 ( 84.925 -147.095 5.137) 169.929 7.698 ( 100.463 -174.007 -45.682) 206.054 23.380 ( -5.758 9.974 16.312) 19.967 23.938 ( 5.480 -9.492 -10.647) 15.281 25.767 ( -1.382 2.394 31.636) 31.757 26.830 ( -2.900 5.024 -18.008) 18.919 27.689 ( -0.264 0.458 17.061) 17.069 27.970 ( 5.691 -9.856 3.568) 11.927 38.195 ( -1.688 2.924 0.102) 3.377 38.203 ( -2.495 4.322 -0.285) 4.999 38.585 ( 3.343 -5.791 -0.172) 6.689 38.604 ( 3.406 -5.900 -1.042) 6.892 ======================= Grid point 1172 (150/180) ======================= q-point: ( 0.31 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.380 ( 1.305 2.260 -2.276) 3.462 2.424 ( -0.313 -0.542 -4.084) 4.132 3.092 ( 5.771 9.996 10.927) 15.894 3.604 ( 5.576 9.659 -11.149) 15.769 3.955 ( -2.662 -4.611 4.863) 7.211 3.995 ( -2.367 -4.100 2.089) 5.174 5.015 ( -59.484 -103.030 -26.790) 121.948 5.556 ( -74.197 -128.513 -48.815) 156.217 23.513 ( 4.932 8.542 10.776) 14.609 23.796 ( -7.319 -12.676 -2.866) 14.915 25.793 ( 1.173 2.033 32.259) 32.345 26.888 ( 1.581 2.738 -19.439) 19.694 27.715 ( 1.115 1.932 13.227) 13.414 27.845 ( -4.056 -7.025 6.780) 10.572 38.227 ( 0.351 0.608 0.460) 0.839 38.259 ( 1.104 1.912 -1.047) 2.444 38.505 ( -0.573 -0.993 0.683) 1.334 38.549 ( -2.877 -4.982 -1.398) 5.920 ======================= Grid point 1355 (151/180) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.114 ( 0.000 -0.000 -14.732) 14.732 2.114 ( 0.000 -0.000 -14.732) 14.732 2.114 ( -0.000 0.000 14.732) 14.732 2.114 ( 0.000 0.000 14.732) 14.732 2.877 ( 0.000 0.000 -16.275) 16.275 2.877 ( 0.000 0.000 16.275) 16.275 21.809 ( -0.000 -0.000 -16.742) 16.742 21.809 ( 0.000 0.000 -16.742) 16.742 21.809 ( -0.000 0.000 16.742) 16.742 21.809 ( 0.000 0.000 16.742) 16.742 25.016 ( 0.000 0.000 -25.905) 25.905 25.016 ( 0.000 0.000 25.906) 25.906 28.619 ( 0.000 -0.000 -4.304) 4.304 28.619 ( 0.000 0.000 4.304) 4.304 38.178 ( 0.000 -0.000 -1.882) 1.882 38.178 ( 0.000 -0.000 -1.882) 1.882 38.178 ( -0.000 -0.000 1.882) 1.882 38.178 ( -0.000 0.000 1.882) 1.882 ======================= Grid point 1357 (152/180) ======================= q-point: ( 0.06 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.141 ( 2.323 1.341 -14.475) 14.722 2.141 ( 2.323 1.341 14.475) 14.722 2.147 ( 2.753 1.589 -14.613) 14.955 2.147 ( 2.753 1.589 14.613) 14.955 2.931 ( 4.828 2.788 -15.245) 16.232 2.931 ( 4.828 2.788 15.245) 16.232 21.542 ( -20.555 -11.868 -13.635) 27.373 21.542 ( -20.555 -11.868 13.635) 27.373 21.916 ( 9.118 5.264 -16.518) 19.588 21.916 ( 9.118 5.264 16.518) 19.588 25.401 ( 30.421 17.564 -22.022) 41.459 25.401 ( 30.421 17.564 22.022) 41.459 28.475 ( -12.186 -7.036 -4.696) 14.835 28.475 ( -12.186 -7.036 4.696) 14.835 38.190 ( 0.967 0.558 -1.872) 2.179 38.190 ( 0.967 0.558 1.872) 2.179 38.290 ( 9.195 5.309 -3.620) 11.217 38.290 ( 9.195 5.309 3.620) 11.217 ======================= Grid point 1359 (153/180) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.214 ( 4.024 2.323 -13.762) 14.526 2.214 ( 4.024 2.323 13.762) 14.526 2.225 ( 3.900 2.251 -14.211) 14.907 2.225 ( 3.900 2.251 14.211) 14.907 3.089 ( 8.995 5.193 -12.656) 16.373 3.089 ( 8.995 5.193 12.656) 16.373 21.017 ( -24.657 -14.236 -8.832) 29.810 21.017 ( -24.657 -14.236 8.832) 29.810 22.185 ( 13.800 7.967 -15.907) 22.515 22.185 ( 13.800 7.967 15.907) 22.515 26.192 ( 36.496 21.071 -14.332) 44.512 26.192 ( 36.496 21.071 14.332) 44.512 28.118 ( -18.243 -10.533 -4.280) 21.495 28.118 ( -18.243 -10.533 4.280) 21.495 38.214 ( 1.000 0.578 -1.813) 2.150 38.214 ( 1.000 0.578 1.813) 2.150 38.541 ( 12.019 6.939 -6.896) 15.497 38.541 ( 12.019 6.939 6.896) 15.497 ======================= Grid point 1361 (154/180) ======================= q-point: ( 0.19 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.313 ( 3.826 2.209 -13.238) 13.956 2.313 ( 3.826 2.209 13.238) 13.956 2.315 ( 4.867 2.810 -12.707) 13.894 2.315 ( 4.867 2.810 12.707) 13.894 3.322 ( 11.387 6.574 -9.807) 16.403 3.322 ( 11.387 6.574 9.807) 16.403 20.445 ( -26.829 -15.490 -10.847) 32.824 20.445 ( -26.829 -15.490 10.847) 32.824 22.489 ( 12.230 7.061 -15.065) 20.649 22.489 ( 12.230 7.061 15.065) 20.649 26.894 ( 21.123 12.195 -10.569) 26.582 26.894 ( 21.123 12.195 10.569) 26.582 27.748 ( -10.419 -6.015 -6.095) 13.487 27.748 ( -10.419 -6.015 6.095) 13.487 38.226 ( -0.191 -0.110 -1.660) 1.675 38.226 ( -0.191 -0.110 1.660) 1.675 38.787 ( 9.164 5.291 -8.992) 13.887 38.787 ( 9.164 5.291 8.992) 13.887 ======================= Grid point 1363 (155/180) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.394 ( 3.298 1.904 -11.565) 12.176 2.394 ( 3.298 1.904 11.565) 12.176 2.427 ( 4.925 2.843 -11.403) 12.742 2.427 ( 4.925 2.843 11.403) 12.742 3.584 ( 11.596 6.695 -7.825) 15.509 3.584 ( 11.596 6.695 7.825) 15.509 19.773 ( -33.817 -19.524 -22.313) 44.974 19.773 ( -33.817 -19.524 22.313) 44.974 22.699 ( 5.972 3.448 -14.181) 15.769 22.699 ( 5.972 3.448 14.181) 15.769 26.921 ( -13.083 -7.554 -21.546) 26.315 26.921 ( -13.083 -7.554 21.546) 26.315 27.866 ( 15.573 8.991 -10.457) 20.802 27.866 ( 15.573 8.991 10.457) 20.802 38.201 ( -2.059 -1.189 -1.425) 2.771 38.201 ( -2.059 -1.189 1.425) 2.771 38.940 ( 4.489 2.592 -9.172) 10.535 38.940 ( 4.489 2.592 9.172) 10.535 ======================= Grid point 1365 (156/180) ======================= q-point: ( 0.31 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.460 ( 2.578 1.488 -9.464) 9.921 2.460 ( 2.578 1.488 9.464) 9.921 2.532 ( 4.342 2.507 -9.951) 11.142 2.532 ( 4.342 2.507 9.951) 11.142 3.830 ( 10.011 5.780 -6.991) 13.509 3.830 ( 10.011 5.780 6.991) 13.509 18.910 ( -42.559 -24.572 -36.749) 61.364 18.910 ( -42.559 -24.572 36.749) 61.364 22.750 ( -1.190 -0.687 -13.413) 13.483 22.750 ( -1.190 -0.687 13.413) 13.483 26.600 ( -13.141 -7.587 -21.611) 26.406 26.600 ( -13.141 -7.587 21.611) 26.406 28.179 ( 10.626 6.135 -3.059) 12.645 28.179 ( 10.626 6.135 3.059) 12.645 38.136 ( -3.557 -2.054 -1.194) 4.277 38.136 ( -3.557 -2.054 1.194) 4.277 38.996 ( 0.706 0.408 -7.871) 7.913 38.996 ( 0.706 0.408 7.871) 7.913 ======================= Grid point 1367 (157/180) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.509 ( 1.756 1.014 -7.367) 7.641 2.509 ( 1.756 1.014 7.367) 7.641 2.618 ( 3.237 1.869 -8.531) 9.313 2.618 ( 3.237 1.869 8.531) 9.313 4.025 ( 7.202 4.158 -6.840) 10.768 4.025 ( 7.202 4.158 6.840) 10.768 17.917 ( -43.657 -25.205 -50.476) 71.337 17.917 ( -43.657 -25.205 50.476) 71.337 22.669 ( -5.337 -3.081 -12.852) 14.253 22.669 ( -5.337 -3.081 12.852) 14.253 26.369 ( -7.284 -4.205 -23.036) 24.523 26.369 ( -7.284 -4.205 23.036) 24.523 28.335 ( 3.677 2.123 -8.146) 9.186 28.335 ( 3.677 2.123 8.146) 9.186 38.051 ( -3.768 -2.175 -1.064) 4.479 38.051 ( -3.768 -2.175 1.064) 4.479 38.987 ( -1.158 -0.668 -5.709) 5.864 38.987 ( -1.158 -0.668 5.709) 5.864 ======================= Grid point 1369 (158/180) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.539 ( 0.889 0.513 -5.746) 5.837 2.539 ( 0.889 0.513 5.746) 5.837 2.674 ( 1.732 1.000 -7.433) 7.697 2.674 ( 1.732 1.000 7.433) 7.697 4.149 ( 3.719 2.147 -6.812) 8.053 4.149 ( 3.719 2.147 6.812) 8.053 17.070 ( -28.775 -16.614 -60.500) 69.024 17.070 ( -28.775 -16.614 60.500) 69.024 22.548 ( -4.527 -2.614 -12.523) 13.570 22.548 ( -4.527 -2.614 12.523) 13.570 26.263 ( -2.566 -1.482 -24.171) 24.352 26.263 ( -2.566 -1.482 24.171) 24.352 28.372 ( 0.273 0.158 -12.696) 12.700 28.372 ( 0.273 0.158 12.696) 12.700 37.978 ( -2.411 -1.392 -1.038) 2.971 37.978 ( -2.411 -1.392 1.038) 2.971 38.958 ( -1.150 -0.664 -3.252) 3.513 38.958 ( -1.150 -0.664 3.252) 3.513 ======================= Grid point 1371 (159/180) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.549 ( 0.000 0.000 -5.112) 5.112 2.549 ( 0.000 0.000 5.112) 5.112 2.694 ( 0.000 0.000 -7.008) 7.008 2.694 ( 0.000 0.000 7.008) 7.008 4.191 ( 0.000 0.000 -6.777) 6.777 4.191 ( 0.000 0.000 6.777) 6.777 16.731 ( 0.000 0.000 -64.241) 64.241 16.731 ( 0.000 0.000 64.241) 64.241 22.494 ( 0.000 0.000 -12.416) 12.416 22.494 ( 0.000 0.000 12.416) 12.416 26.237 ( 0.000 0.000 -24.540) 24.540 26.237 ( 0.000 0.000 24.540) 24.540 28.371 ( 0.000 0.000 -14.309) 14.309 28.371 ( 0.000 0.000 14.309) 14.309 37.950 ( 0.000 0.000 -1.042) 1.042 37.950 ( 0.000 0.000 1.042) 1.042 38.944 ( 0.000 0.000 -1.647) 1.647 38.944 ( 0.000 0.000 1.647) 1.647 ======================= Grid point 1391 (160/180) ======================= q-point: ( 0.06 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.180 ( 1.541 2.670 -0.706) 3.163 2.180 ( 1.541 2.670 0.706) 3.163 2.213 ( 2.755 4.773 -1.008) 5.602 2.213 ( 2.755 4.773 1.008) 5.602 3.038 ( 4.599 7.966 -13.407) 16.259 3.038 ( 4.599 7.966 13.407) 16.259 21.147 ( -15.155 -26.249 -9.426) 31.742 21.147 ( -15.155 -26.249 9.426) 31.742 22.119 ( 8.494 14.712 -15.783) 23.188 22.119 ( 8.494 14.712 15.783) 23.188 25.971 ( 21.342 36.965 -16.543) 45.778 25.971 ( 21.342 36.965 16.543) 45.778 28.225 ( -10.159 -17.595 -4.641) 20.840 28.225 ( -10.159 -17.595 4.641) 20.840 38.212 ( 0.858 1.486 -1.859) 2.530 38.212 ( 0.858 1.486 1.859) 2.530 38.465 ( 6.705 11.614 -6.040) 14.708 38.465 ( 6.705 11.614 6.040) 14.708 ======================= Grid point 1393 (161/180) ======================= q-point: ( 0.12 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.241 ( 3.157 1.477 -4.993) 6.090 2.241 ( 3.157 1.477 4.993) 6.090 2.321 ( 3.362 6.274 -4.786) 8.577 2.321 ( 3.362 6.274 4.786) 8.577 3.232 ( 8.145 9.171 -10.566) 16.189 3.232 ( 8.145 9.171 10.566) 16.189 20.576 ( -19.366 -30.980 -5.763) 36.987 20.576 ( -19.366 -30.980 5.763) 36.987 22.444 ( 9.890 17.770 -15.644) 25.658 22.444 ( 9.890 17.770 15.644) 25.658 26.695 ( 23.043 27.673 -7.041) 36.693 26.695 ( 23.043 27.673 7.041) 36.693 27.847 ( -12.707 -15.976 -1.981) 20.509 27.847 ( -12.707 -15.976 1.981) 20.509 38.238 ( 0.097 1.596 -1.805) 2.411 38.238 ( 0.097 1.596 1.805) 2.411 38.696 ( 8.171 8.077 -8.463) 14.269 38.696 ( 8.171 8.077 8.463) 14.269 ======================= Grid point 1395 (162/180) ======================= q-point: ( 0.19 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.310 ( 4.114 0.026 -7.447) 8.508 2.310 ( 4.114 0.026 7.447) 8.508 2.442 ( 2.878 7.485 -7.624) 11.064 2.442 ( 2.878 7.485 7.624) 11.064 3.475 ( 9.904 8.806 -8.004) 15.483 3.475 ( 9.904 8.806 8.004) 15.483 19.869 ( -21.664 -44.838 -12.075) 51.241 19.869 ( -21.664 -44.838 12.075) 51.241 22.753 ( 4.368 19.112 -15.882) 25.231 22.753 ( 4.368 19.112 15.882) 25.231 27.041 ( -5.700 -0.720 -19.540) 20.367 27.041 ( -5.700 -0.720 19.540) 20.367 27.703 ( 10.352 4.169 -13.533) 17.541 27.703 ( 10.352 4.169 13.533) 17.541 38.237 ( -1.890 1.160 -1.647) 2.762 38.237 ( -1.890 1.160 1.647) 2.762 38.873 ( 6.003 3.135 -9.353) 11.548 38.873 ( 6.003 3.135 9.353) 11.548 ======================= Grid point 1397 (163/180) ======================= q-point: ( 0.25 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.377 ( 4.409 -1.194 -7.842) 9.076 2.377 ( 4.409 -1.194 7.842) 9.076 2.559 ( 1.815 8.220 -8.712) 12.114 2.559 ( 1.815 8.220 8.712) 12.114 3.723 ( 9.828 7.196 -6.627) 13.866 3.723 ( 9.828 7.196 6.627) 13.866 18.946 ( -23.704 -66.713 -24.264) 74.841 18.946 ( -23.704 -66.713 24.264) 74.841 22.938 ( -5.119 19.509 -16.312) 25.940 22.938 ( -5.119 19.509 16.312) 25.940 26.751 ( -14.439 -9.813 -20.655) 27.044 26.751 ( -14.439 -9.813 20.655) 27.044 28.027 ( 14.112 7.042 -5.293) 16.636 28.027 ( 14.112 7.042 5.293) 16.636 38.195 ( -4.024 0.470 -1.402) 4.287 38.195 ( -4.024 0.470 1.402) 4.287 38.959 ( 3.011 -0.862 -8.660) 9.209 38.959 ( 3.011 -0.862 8.660) 9.209 ======================= Grid point 1399 (164/180) ======================= q-point: ( 0.31 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.434 ( 4.162 -2.039 -7.011) 8.404 2.434 ( 4.162 -2.039 7.011) 8.404 2.659 ( 0.381 8.370 -8.673) 12.059 2.659 ( 0.381 8.370 8.673) 12.059 3.936 ( 8.265 4.858 -6.387) 11.520 3.936 ( 8.265 4.858 6.387) 11.520 17.802 ( -19.655 -89.508 -37.639) 99.069 17.802 ( -19.655 -89.508 37.639) 99.069 22.964 ( -14.027 19.946 -16.867) 29.649 22.964 ( -14.027 19.946 16.867) 29.649 26.461 ( -9.605 -6.607 -22.070) 24.960 26.461 ( -9.605 -6.607 22.070) 24.960 28.249 ( 7.645 0.916 -5.352) 9.377 28.249 ( 7.645 0.916 5.352) 9.377 38.118 ( -5.154 0.109 -1.134) 5.278 38.118 ( -5.154 0.109 1.134) 5.278 38.969 ( 0.915 -3.118 -6.857) 7.588 38.969 ( 0.915 -3.118 6.857) 7.588 ======================= Grid point 1401 (165/180) ======================= q-point: ( 0.38 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.476 ( 3.475 -2.547 -5.742) 7.178 2.476 ( 3.475 -2.547 5.742) 7.178 2.731 ( -1.274 7.958 -8.089) 11.419 2.731 ( -1.274 7.958 8.089) 11.419 4.089 ( 5.667 2.250 -6.528) 8.932 4.089 ( 5.667 2.250 6.528) 8.932 16.654 ( -1.231 -102.928 -49.420) 114.184 16.654 ( -1.231 -102.928 49.420) 114.184 22.883 ( -18.217 21.263 -17.301) 32.914 22.883 ( -18.217 21.263 17.301) 32.914 26.303 ( -4.268 -2.532 -23.720) 24.234 26.303 ( -4.268 -2.532 23.720) 24.234 28.322 ( 3.309 -3.347 -10.887) 11.861 28.322 ( 3.309 -3.347 10.887) 11.861 38.035 ( -4.645 0.511 -0.913) 4.761 38.035 ( -4.645 0.511 0.913) 4.761 38.943 ( 0.331 -3.776 -4.456) 5.850 38.943 ( 0.331 -3.776 4.456) 5.850 ======================= Grid point 1403 (166/180) ======================= q-point: ( 0.44 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.500 ( 2.446 -2.975 -4.781) 6.139 2.500 ( 2.446 -2.975 4.781) 6.139 2.769 ( -2.998 7.149 -7.540) 10.815 2.769 ( -2.998 7.149 7.540) 10.815 4.168 ( 2.478 -0.221 -6.566) 7.022 4.168 ( 2.478 -0.221 6.566) 7.022 15.905 ( 32.707 -98.813 -56.615) 118.486 15.905 ( 32.707 -98.813 56.615) 118.486 22.801 ( -16.676 23.796 -17.483) 33.911 22.801 ( -16.676 23.796 17.483) 33.911 26.249 ( -1.278 0.029 -24.505) 24.539 26.249 ( -1.278 0.029 24.505) 24.539 28.324 ( 2.418 -4.780 -13.980) 14.971 28.324 ( 2.418 -4.780 13.980) 14.971 37.982 ( -2.671 1.674 -0.786) 3.249 37.982 ( -2.671 1.674 0.786) 3.249 38.918 ( 1.085 -3.379 -2.048) 4.097 38.918 ( 1.085 -3.379 2.048) 4.097 ======================= Grid point 1425 (167/180) ======================= q-point: ( 0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.275 ( 1.144 1.982 -7.044) 7.406 2.275 ( 1.144 1.982 7.044) 7.406 2.455 ( 4.218 7.305 -7.218) 11.102 2.455 ( 4.218 7.305 7.218) 11.102 3.433 ( 6.437 11.150 -7.785) 15.045 3.433 ( 6.437 11.150 7.785) 15.045 19.810 ( -27.729 -48.028 -0.254) 55.458 19.810 ( -27.729 -48.028 0.254) 55.458 22.822 ( 11.321 19.609 -16.989) 28.308 22.822 ( 11.321 19.609 16.989) 28.308 27.088 ( 2.429 4.207 -14.945) 15.715 27.088 ( 2.429 4.207 14.945) 15.715 27.630 ( 0.848 1.469 -12.856) 12.967 27.630 ( 0.848 1.469 12.856) 12.967 38.264 ( 0.474 0.821 -1.797) 2.032 38.264 ( 0.474 0.821 1.797) 2.032 38.831 ( 3.117 5.400 -9.381) 11.264 38.831 ( 3.117 5.400 9.381) 11.264 ======================= Grid point 1427 (168/180) ======================= q-point: ( 0.19 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.316 ( 2.236 0.568 -7.446) 7.795 2.316 ( 2.236 0.568 7.446) 7.795 2.598 ( 3.483 8.374 -8.643) 12.528 2.598 ( 3.483 8.374 8.643) 12.528 3.653 ( 7.550 9.119 -5.435) 13.027 3.653 ( 7.550 9.119 5.435) 13.027 18.687 ( -33.901 -76.698 -9.162) 84.355 18.687 ( -33.901 -76.698 9.162) 84.355 23.160 ( 4.395 20.751 -19.151) 28.577 23.160 ( 4.395 20.751 19.151) 28.577 26.872 ( -12.408 -13.707 -19.124) 26.600 26.872 ( -12.408 -13.707 19.124) 26.600 27.883 ( 11.910 11.241 -8.121) 18.280 27.883 ( 11.910 11.241 8.121) 18.280 38.260 ( -2.094 0.857 -1.666) 2.810 38.260 ( -2.094 0.857 1.666) 2.810 38.901 ( 2.252 -0.263 -9.151) 9.428 38.901 ( 2.252 -0.263 9.151) 9.428 ======================= Grid point 1429 (169/180) ======================= q-point: ( 0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.359 ( 2.869 -0.614 -6.779) 7.387 2.359 ( 2.869 -0.614 6.779) 7.387 2.730 ( 1.879 9.173 -9.258) 13.167 2.730 ( 1.879 9.173 9.258) 13.167 3.855 ( 7.332 6.158 -4.679) 10.657 3.855 ( 7.332 6.158 4.679) 10.657 17.190 ( -32.682 -112.648 -20.469) 119.066 17.190 ( -32.682 -112.648 20.469) 119.066 23.352 ( -5.609 20.513 -21.202) 30.029 23.352 ( -5.609 20.513 21.202) 30.029 26.551 ( -10.301 -10.166 -20.629) 25.200 26.551 ( -10.301 -10.166 20.629) 25.200 28.126 ( 8.079 2.916 -2.740) 9.015 28.126 ( 8.079 2.916 2.740) 9.015 38.211 ( -4.586 0.979 -1.396) 4.893 38.211 ( -4.586 0.979 1.396) 4.893 38.908 ( 1.431 -4.114 -7.827) 8.957 38.908 ( 1.431 -4.114 7.827) 8.957 ======================= Grid point 1431 (170/180) ======================= q-point: ( 0.31 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.400 ( 3.052 -1.448 -5.566) 6.511 2.400 ( 3.052 -1.448 5.566) 6.511 2.835 ( -0.306 9.527 -9.214) 13.257 2.835 ( -0.306 9.527 9.214) 13.257 4.012 ( 6.008 2.882 -5.248) 8.482 4.012 ( 6.008 2.882 5.248) 8.482 15.496 ( -14.905 -145.196 -32.577) 149.550 15.496 ( -14.905 -145.196 32.577) 149.550 23.380 ( -13.541 19.693 -22.449) 32.789 23.380 ( -13.541 19.693 22.449) 32.789 26.349 ( -5.136 -4.531 -23.166) 24.157 26.349 ( -5.136 -4.531 23.166) 24.157 28.219 ( 4.045 -3.711 -8.243) 9.904 28.219 ( 4.045 -3.711 8.244) 9.904 38.134 ( -5.534 1.446 -1.018) 5.810 38.134 ( -5.534 1.446 1.018) 5.810 38.879 ( 1.218 -5.866 -5.678) 8.254 38.879 ( 1.218 -5.866 5.678) 8.254 ======================= Grid point 1433 (171/180) ======================= q-point: ( 0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.432 ( 2.619 -1.961 -4.317) 5.417 2.432 ( 2.619 -1.961 4.317) 5.417 2.902 ( -2.697 9.296 -8.699) 13.013 2.902 ( -2.697 9.296 8.699) 13.013 4.110 ( 3.917 -0.153 -5.790) 6.992 4.110 ( 3.917 -0.153 5.790) 6.992 14.057 ( 26.772 -159.839 -42.912) 167.651 14.057 ( 26.772 -159.839 42.913) 167.651 23.317 ( -15.578 19.985 -22.613) 33.962 23.317 ( -15.578 19.985 22.614) 33.962 26.275 ( -1.760 -0.147 -24.485) 24.549 26.275 ( -1.760 -0.147 24.485) 24.549 28.217 ( 2.809 -6.922 -12.315) 14.404 28.217 ( 2.809 -6.922 12.315) 14.404 38.066 ( -4.549 2.485 -0.563) 5.214 38.066 ( -4.549 2.485 0.563) 5.214 38.845 ( 1.855 -6.047 -3.081) 7.036 38.845 ( 1.855 -6.047 3.081) 7.036 ======================= Grid point 1435 (172/180) ======================= q-point: ( 0.44 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.445 ( 1.475 -2.555 -3.723) 4.751 2.445 ( 1.475 -2.555 3.723) 4.751 2.924 ( -4.876 8.446 -8.315) 12.816 2.924 ( -4.876 8.446 8.315) 12.816 4.142 ( 1.358 -2.352 -5.900) 6.495 4.142 ( 1.358 -2.352 5.900) 6.495 13.476 ( 83.135 -143.995 -47.248) 172.854 13.476 ( 83.135 -143.995 47.248) 172.854 23.278 ( -12.662 21.931 -22.481) 33.863 23.278 ( -12.662 21.931 22.481) 33.863 26.263 ( -0.835 1.446 -24.734) 24.791 26.263 ( -0.835 1.446 24.734) 24.791 28.204 ( 4.070 -7.049 -13.743) 15.973 28.204 ( 4.070 -7.049 13.743) 15.973 38.038 ( -2.268 3.927 -0.207) 4.540 38.038 ( -2.268 3.927 0.207) 4.540 38.830 ( 3.126 -5.415 -1.051) 6.340 38.830 ( 3.126 -5.415 1.051) 6.340 ======================= Grid point 1461 (173/180) ======================= q-point: ( 0.19 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.331 ( 0.552 0.956 -6.682) 6.773 2.331 ( 0.552 0.956 6.682) 6.773 2.760 ( 4.712 8.161 -9.492) 13.376 2.760 ( 4.712 8.161 9.492) 13.376 3.821 ( 4.604 7.974 -2.910) 9.656 3.821 ( 4.604 7.974 2.910) 9.656 16.895 ( -61.538 -106.587 -8.773) 123.388 16.895 ( -61.538 -106.587 8.773) 123.388 23.503 ( 7.814 13.534 -22.470) 27.370 23.503 ( 7.814 13.534 22.470) 27.370 26.592 ( -7.862 -13.618 -19.812) 25.294 26.592 ( -7.862 -13.618 19.812) 25.294 28.066 ( 3.912 6.777 -0.793) 7.865 28.066 ( 3.912 6.777 0.794) 7.865 38.261 ( -0.517 -0.895 -1.491) 1.814 38.261 ( -0.517 -0.895 1.491) 1.814 38.870 ( -1.531 -2.652 -8.295) 8.842 38.870 ( -1.531 -2.652 8.295) 8.842 ======================= Grid point 1463 (174/180) ======================= q-point: ( 0.25 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.352 ( 1.447 -0.143 -5.439) 5.630 2.352 ( 1.447 -0.143 5.439) 5.630 2.909 ( 2.745 9.009 -10.114) 13.820 2.909 ( 2.745 9.009 10.114) 13.820 3.957 ( 4.329 4.271 -2.383) 6.531 3.957 ( 4.329 4.271 2.383) 6.531 14.612 ( -57.150 -150.336 -16.329) 161.659 14.612 ( -57.150 -150.336 16.329) 161.659 23.667 ( -2.389 10.899 -24.072) 26.532 23.667 ( -2.389 10.899 24.072) 26.532 26.381 ( -4.854 -6.661 -22.928) 24.364 26.381 ( -4.854 -6.661 22.928) 24.365 28.139 ( 1.845 -1.452 -4.955) 5.483 28.139 ( 1.845 -1.452 4.955) 5.483 38.225 ( -3.244 0.330 -1.130) 3.451 38.225 ( -3.244 0.330 1.130) 3.451 38.809 ( -0.498 -5.727 -6.683) 8.815 38.809 ( -0.498 -5.727 6.683) 8.815 ======================= Grid point 1465 (175/180) ======================= q-point: ( 0.31 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.377 ( 2.057 -0.897 -4.052) 4.632 2.377 ( 2.057 -0.897 4.052) 4.632 3.022 ( -0.129 9.464 -10.233) 13.939 3.022 ( -0.129 9.464 10.233) 13.939 4.047 ( 3.414 0.662 -3.838) 5.179 4.047 ( 3.414 0.662 3.838) 5.179 12.239 ( -21.590 -186.635 -27.359) 189.861 12.239 ( -21.590 -186.635 27.359) 189.861 23.660 ( -8.382 8.459 -23.076) 25.967 23.660 ( -8.382 8.459 23.076) 25.967 26.300 ( -1.306 -0.197 -25.005) 25.040 26.300 ( -1.306 -0.197 25.005) 25.040 28.118 ( 0.844 -6.312 -8.914) 10.955 28.118 ( 0.844 -6.312 8.914) 10.955 38.168 ( -4.421 1.925 -0.704) 4.873 38.168 ( -4.421 1.925 0.704) 4.873 38.751 ( 1.148 -7.061 -4.345) 8.370 38.751 ( 1.148 -7.061 4.345) 8.370 ======================= Grid point 1467 (176/180) ======================= q-point: ( 0.38 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.400 ( 1.687 -1.331 -2.936) 3.638 2.400 ( 1.687 -1.331 2.936) 3.638 3.084 ( -3.379 9.117 -9.493) 13.589 3.084 ( -3.379 9.117 9.493) 13.589 4.086 ( 2.240 -2.109 -4.693) 5.611 4.086 ( 2.240 -2.109 4.693) 5.611 10.591 ( 54.812 -191.392 -36.738) 202.447 10.591 ( 54.812 -191.392 36.738) 202.447 23.598 ( -7.564 8.754 -21.187) 24.140 23.598 ( -7.564 8.754 21.187) 24.140 26.301 ( -1.019 2.819 -25.284) 25.461 26.301 ( -1.019 2.819 25.284) 25.461 28.072 ( 2.525 -7.482 -10.912) 13.470 28.072 ( 2.525 -7.482 10.912) 13.470 38.126 ( -3.477 3.575 -0.260) 4.994 38.126 ( -3.477 3.575 0.260) 4.994 38.716 ( 2.933 -6.965 -1.614) 7.728 38.716 ( 2.933 -6.965 1.614) 7.728 ======================= Grid point 1495 (177/180) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.353 ( 0.157 0.271 -3.930) 3.942 2.353 ( 0.157 0.271 3.930) 3.942 3.072 ( 4.360 7.551 -11.159) 14.162 3.072 ( 4.360 7.551 11.159) 14.162 4.019 ( 1.252 2.168 -0.004) 2.503 4.019 ( 1.252 2.168 0.005) 2.503 11.463 ( -97.086 -168.157 -15.995) 194.829 11.463 ( -97.086 -168.157 15.995) 194.829 23.770 ( 0.139 0.241 -22.343) 22.345 23.770 ( 0.139 0.241 22.343) 22.345 26.311 ( -0.278 -0.482 -25.553) 25.559 26.311 ( -0.279 -0.482 25.553) 25.559 28.078 ( -2.542 -4.402 -6.537) 8.281 28.078 ( -2.542 -4.402 6.537) 8.281 38.222 ( -0.343 -0.594 -0.575) 0.895 38.222 ( -0.343 -0.594 0.575) 0.895 38.699 ( -3.014 -5.220 -5.083) 7.884 38.699 ( -3.014 -5.220 5.083) 7.884 ======================= Grid point 1497 (178/180) ======================= q-point: ( 0.31 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.365 ( 1.243 -0.338 -2.532) 2.841 2.365 ( 1.243 -0.338 2.532) 2.841 3.194 ( 0.879 7.952 -11.703) 14.176 3.194 ( 0.879 7.952 11.703) 14.176 4.043 ( 0.808 -0.870 -2.234) 2.530 4.043 ( 0.808 -0.870 2.234) 2.530 8.388 ( -38.651 -202.672 -22.408) 207.537 8.388 ( -38.651 -202.672 22.408) 207.537 23.724 ( -3.559 -0.621 -16.929) 17.310 23.724 ( -3.559 -0.621 16.929) 17.310 26.340 ( 0.703 3.690 -26.367) 26.634 26.340 ( 0.703 3.690 26.367) 26.634 27.989 ( -1.018 -6.410 -6.944) 9.505 27.989 ( -1.018 -6.410 6.944) 9.505 38.207 ( -2.061 1.986 -0.105) 2.864 38.207 ( -2.061 1.986 0.105) 2.864 38.617 ( 0.169 -6.273 -2.837) 6.886 38.617 ( 0.169 -6.273 2.837) 6.886 ======================= Grid point 1499 (179/180) ======================= q-point: ( 0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.379 ( 0.483 -0.836 -1.749) 1.998 2.379 ( 0.483 -0.836 1.749) 1.998 3.244 ( -4.087 7.078 -9.953) 12.879 3.244 ( -4.087 7.078 9.953) 12.879 4.040 ( 1.259 -2.180 -3.264) 4.122 4.040 ( 1.259 -2.180 3.264) 4.122 6.911 ( 100.033 -173.262 -28.577) 202.097 6.911 ( 100.033 -173.262 28.577) 202.097 23.685 ( -0.749 1.297 -13.544) 13.626 23.685 ( -0.749 1.297 13.544) 13.626 26.370 ( -2.012 3.484 -26.311) 26.617 26.370 ( -2.012 3.484 26.312) 26.617 27.945 ( 2.955 -5.118 -6.805) 9.013 27.945 ( 2.955 -5.118 6.805) 9.013 38.198 ( -2.041 3.535 -0.225) 4.088 38.198 ( -2.041 3.535 0.225) 4.088 38.588 ( 3.295 -5.708 -0.473) 6.607 38.588 ( 3.295 -5.708 0.473) 6.607 ======================= Grid point 1531 (180/180) ======================= q-point: ( 0.31 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.369 ( 0.519 0.899 -1.193) 1.581 2.369 ( 0.519 0.899 1.193) 1.581 3.337 ( 4.644 8.043 -13.238) 16.171 3.337 ( 4.644 8.043 13.238) 16.171 4.023 ( -0.537 -0.930 -0.647) 1.254 4.023 ( -0.537 -0.930 0.647) 1.254 4.861 ( -76.733 -132.905 -14.438) 154.143 4.861 ( -76.732 -132.905 14.438) 154.143 23.691 ( -0.900 -1.559 -6.877) 7.109 23.691 ( -0.900 -1.559 6.877) 7.109 26.408 ( 1.379 2.388 -26.973) 27.113 26.408 ( 1.379 2.388 26.973) 27.113 27.892 ( -1.685 -2.919 -3.087) 4.571 27.892 ( -1.685 -2.919 3.087) 4.571 38.240 ( 0.666 1.154 -0.788) 1.549 38.240 ( 0.666 1.154 0.788) 1.549 38.523 ( -1.641 -2.842 -1.067) 3.451 38.523 ( -1.641 -2.842 1.067) 3.451 =================== 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 3/46080 10.0 2370.366 2370.366 2038.980 -0.000 0.000 0.000 3/46080 20.0 345.883 345.883 397.928 -0.000 0.000 0.000 3/46080 30.0 125.398 125.398 147.725 -0.000 0.000 0.000 3/46080 40.0 77.512 77.512 89.064 -0.000 0.000 0.000 3/46080 50.0 56.755 56.755 61.941 -0.000 0.000 0.000 3/46080 60.0 44.321 44.321 45.921 0.000 0.000 0.000 3/46080 70.0 35.849 35.849 35.532 0.000 0.000 0.000 3/46080 80.0 29.733 29.733 28.425 0.000 0.000 0.000 3/46080 90.0 25.162 25.162 23.360 0.000 0.000 0.000 3/46080 100.0 21.656 21.656 19.628 0.000 0.000 0.000 3/46080 110.0 18.905 18.905 16.797 0.000 0.000 0.000 3/46080 120.0 16.703 16.703 14.595 0.000 0.000 0.000 3/46080 130.0 14.908 14.908 12.844 0.000 0.000 0.000 3/46080 140.0 13.422 13.422 11.425 0.000 0.000 0.000 3/46080 150.0 12.175 12.175 10.257 0.000 0.000 0.000 3/46080 160.0 11.115 11.115 9.282 0.000 0.000 0.000 3/46080 170.0 10.206 10.206 8.457 0.000 0.000 0.000 3/46080 180.0 9.419 9.419 7.753 0.000 0.000 0.000 3/46080 190.0 8.733 8.733 7.147 0.000 0.000 0.000 3/46080 200.0 8.131 8.131 6.620 0.000 0.000 0.000 3/46080 210.0 7.600 7.600 6.160 0.000 0.000 0.000 3/46080 220.0 7.129 7.129 5.754 0.000 0.000 0.000 3/46080 230.0 6.709 6.709 5.396 0.000 0.000 0.000 3/46080 240.0 6.333 6.333 5.077 0.000 0.000 0.000 3/46080 250.0 5.995 5.995 4.792 0.000 0.000 0.000 3/46080 260.0 5.690 5.690 4.537 0.000 0.000 0.000 3/46080 270.0 5.414 5.414 4.306 0.000 0.000 0.000 3/46080 280.0 5.163 5.163 4.098 0.000 0.000 0.000 3/46080 290.0 4.934 4.934 3.909 0.000 0.000 0.000 3/46080 300.0 4.725 4.725 3.736 0.000 0.000 0.000 3/46080 310.0 4.533 4.533 3.579 0.000 0.000 0.000 3/46080 320.0 4.356 4.356 3.434 0.000 0.000 0.000 3/46080 330.0 4.193 4.193 3.301 0.000 0.000 0.000 3/46080 340.0 4.042 4.042 3.178 0.000 0.000 0.000 3/46080 350.0 3.902 3.902 3.065 0.000 0.000 0.000 3/46080 360.0 3.771 3.771 2.960 0.000 0.000 0.000 3/46080 370.0 3.650 3.650 2.862 0.000 0.000 0.000 3/46080 380.0 3.537 3.537 2.771 0.000 0.000 0.000 3/46080 390.0 3.430 3.430 2.686 0.000 0.000 0.000 3/46080 400.0 3.331 3.331 2.606 0.000 0.000 0.000 3/46080 410.0 3.237 3.237 2.531 0.000 0.000 0.000 3/46080 420.0 3.149 3.149 2.461 0.000 0.000 0.000 3/46080 430.0 3.066 3.066 2.395 0.000 0.000 0.000 3/46080 440.0 2.987 2.987 2.333 0.000 0.000 0.000 3/46080 450.0 2.913 2.913 2.274 0.000 0.000 0.000 3/46080 460.0 2.842 2.842 2.218 0.000 0.000 0.000 3/46080 470.0 2.775 2.775 2.165 0.000 0.000 0.000 3/46080 480.0 2.712 2.712 2.115 0.000 0.000 0.000 3/46080 490.0 2.651 2.651 2.067 0.000 0.000 0.000 3/46080 500.0 2.593 2.593 2.022 0.000 0.000 0.000 3/46080 510.0 2.538 2.538 1.978 0.000 0.000 0.000 3/46080 520.0 2.486 2.486 1.937 0.000 0.000 0.000 3/46080 530.0 2.435 2.435 1.898 0.000 0.000 0.000 3/46080 540.0 2.387 2.387 1.860 0.000 0.000 0.000 3/46080 550.0 2.341 2.341 1.824 0.000 0.000 0.000 3/46080 560.0 2.297 2.297 1.789 0.000 0.000 0.000 3/46080 570.0 2.254 2.254 1.756 0.000 0.000 0.000 3/46080 580.0 2.213 2.213 1.724 0.000 0.000 0.000 3/46080 590.0 2.174 2.174 1.693 0.000 0.000 0.000 3/46080 600.0 2.136 2.136 1.663 0.000 0.000 0.000 3/46080 610.0 2.100 2.100 1.635 0.000 0.000 0.000 3/46080 620.0 2.065 2.065 1.607 0.000 0.000 0.000 3/46080 630.0 2.031 2.031 1.581 0.000 0.000 0.000 3/46080 640.0 1.998 1.998 1.555 0.000 0.000 0.000 3/46080 650.0 1.966 1.966 1.531 0.000 0.000 0.000 3/46080 660.0 1.936 1.936 1.507 0.000 0.000 0.000 3/46080 670.0 1.906 1.906 1.484 0.000 0.000 0.000 3/46080 680.0 1.877 1.877 1.461 0.000 0.000 0.000 3/46080 690.0 1.849 1.849 1.440 0.000 0.000 0.000 3/46080 700.0 1.822 1.822 1.419 0.000 0.000 0.000 3/46080 710.0 1.796 1.796 1.398 0.000 0.000 0.000 3/46080 720.0 1.771 1.771 1.379 0.000 0.000 0.000 3/46080 730.0 1.746 1.746 1.359 0.000 0.000 0.000 3/46080 740.0 1.722 1.722 1.341 0.000 0.000 0.000 3/46080 750.0 1.699 1.699 1.323 0.000 0.000 0.000 3/46080 760.0 1.677 1.677 1.305 0.000 0.000 0.000 3/46080 770.0 1.655 1.655 1.288 0.000 0.000 0.000 3/46080 780.0 1.633 1.633 1.272 0.000 0.000 0.000 3/46080 790.0 1.613 1.613 1.255 0.000 0.000 0.000 3/46080 800.0 1.592 1.592 1.240 0.000 0.000 0.000 3/46080 810.0 1.573 1.573 1.224 0.000 0.000 0.000 3/46080 820.0 1.553 1.553 1.209 0.000 0.000 0.000 3/46080 830.0 1.535 1.535 1.195 0.000 0.000 0.000 3/46080 840.0 1.516 1.516 1.180 0.000 0.000 0.000 3/46080 850.0 1.499 1.499 1.167 0.000 0.000 0.000 3/46080 860.0 1.481 1.481 1.153 0.000 0.000 0.000 3/46080 870.0 1.464 1.464 1.140 0.000 0.000 0.000 3/46080 880.0 1.448 1.448 1.127 0.000 0.000 0.000 3/46080 890.0 1.431 1.431 1.114 0.000 0.000 0.000 3/46080 900.0 1.416 1.416 1.102 0.000 0.000 0.000 3/46080 910.0 1.400 1.400 1.090 0.000 0.000 0.000 3/46080 920.0 1.385 1.385 1.078 0.000 0.000 0.000 3/46080 930.0 1.370 1.370 1.067 0.000 0.000 0.000 3/46080 940.0 1.356 1.356 1.055 0.000 0.000 0.000 3/46080 950.0 1.341 1.341 1.044 0.000 0.000 0.000 3/46080 960.0 1.328 1.328 1.034 0.000 0.000 0.000 3/46080 970.0 1.314 1.314 1.023 0.000 0.000 0.000 3/46080 980.0 1.301 1.301 1.013 0.000 0.000 0.000 3/46080 990.0 1.288 1.288 1.003 0.000 0.000 0.000 3/46080 1000.0 1.275 1.275 0.993 0.000 0.000 0.000 3/46080 Thermal conductivity related properties were written into "kappa-m161610.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 20:46:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|