----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:41:18]------------------------- 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 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) Number of symmetry operations in supercell: 216 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.328443489875428 0.000000000000000 0.000000000000000 b -1.664221744937714 2.882516617293053 0.000000000000000 c 0.000000000000000 0.000000000000000 12.063261160000000 Atomic positions (fractional): *1 O 0.33333333333333 0.66666666666667 0.58732932640925 15.999 2 O 0.66666666666667 0.33333333333333 0.08732932640925 15.999 3 O 0.66666666666667 0.33333333333333 0.41267067359075 15.999 4 O 0.33333333333333 0.66666666666667 0.91267067359075 15.999 *5 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 6 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 *7 Ga 0.66666666666667 0.33333333333333 0.25000000000000 69.723 8 Ga 0.33333333333333 0.66666666666667 0.75000000000000 69.723 *9 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 10 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.328443489875428 0.000000000000000 0.000000000000000 b -1.664221744937714 2.882516617293053 0.000000000000000 c 0.000000000000000 0.000000000000000 12.063261160000000 Atomic positions (fractional): *1 O 0.33333333333333 0.66666666666667 0.58732932640925 15.999 > 1 2 O 0.66666666666667 0.33333333333333 0.08732932640925 15.999 > 2 3 O 0.66666666666667 0.33333333333333 0.41267067359075 15.999 > 3 4 O 0.33333333333333 0.66666666666667 0.91267067359075 15.999 > 4 *5 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 5 6 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 6 *7 Ga 0.66666666666667 0.33333333333333 0.25000000000000 69.723 > 7 8 Ga 0.33333333333333 0.66666666666667 0.75000000000000 69.723 > 8 *9 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 > 9 10 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.985330469626284 0.000000000000000 0.000000000000000 b -4.992665234813142 8.647549851879159 0.000000000000000 c 0.000000000000000 0.000000000000000 12.063261160000000 Atomic positions (fractional): *1 O 0.11111111111111 0.22222222222222 0.58732932640925 15.999 > 1 2 O 0.44444444444444 0.22222222222222 0.58732932640925 15.999 > 1 3 O 0.77777777777778 0.22222222222222 0.58732932640925 15.999 > 1 4 O 0.11111111111111 0.55555555555556 0.58732932640925 15.999 > 1 5 O 0.44444444444444 0.55555555555556 0.58732932640925 15.999 > 1 6 O 0.77777777777778 0.55555555555556 0.58732932640925 15.999 > 1 7 O 0.11111111111111 0.88888888888889 0.58732932640925 15.999 > 1 8 O 0.44444444444444 0.88888888888889 0.58732932640925 15.999 > 1 9 O 0.77777777777778 0.88888888888889 0.58732932640925 15.999 > 1 10 O 0.22222222222222 0.11111111111111 0.08732932640925 15.999 > 2 11 O 0.55555555555556 0.11111111111111 0.08732932640925 15.999 > 2 12 O 0.88888888888889 0.11111111111111 0.08732932640925 15.999 > 2 13 O 0.22222222222222 0.44444444444444 0.08732932640925 15.999 > 2 14 O 0.55555555555556 0.44444444444444 0.08732932640925 15.999 > 2 15 O 0.88888888888889 0.44444444444444 0.08732932640925 15.999 > 2 16 O 0.22222222222222 0.77777777777778 0.08732932640925 15.999 > 2 17 O 0.55555555555556 0.77777777777778 0.08732932640925 15.999 > 2 18 O 0.88888888888889 0.77777777777778 0.08732932640925 15.999 > 2 19 O 0.22222222222222 0.11111111111111 0.41267067359075 15.999 > 3 20 O 0.55555555555556 0.11111111111111 0.41267067359075 15.999 > 3 21 O 0.88888888888889 0.11111111111111 0.41267067359075 15.999 > 3 22 O 0.22222222222222 0.44444444444444 0.41267067359075 15.999 > 3 23 O 0.55555555555556 0.44444444444444 0.41267067359075 15.999 > 3 24 O 0.88888888888889 0.44444444444444 0.41267067359075 15.999 > 3 25 O 0.22222222222222 0.77777777777778 0.41267067359075 15.999 > 3 26 O 0.55555555555556 0.77777777777778 0.41267067359075 15.999 > 3 27 O 0.88888888888889 0.77777777777778 0.41267067359075 15.999 > 3 28 O 0.11111111111111 0.22222222222222 0.91267067359075 15.999 > 4 29 O 0.44444444444444 0.22222222222222 0.91267067359075 15.999 > 4 30 O 0.77777777777778 0.22222222222222 0.91267067359075 15.999 > 4 31 O 0.11111111111111 0.55555555555556 0.91267067359075 15.999 > 4 32 O 0.44444444444444 0.55555555555556 0.91267067359075 15.999 > 4 33 O 0.77777777777778 0.55555555555556 0.91267067359075 15.999 > 4 34 O 0.11111111111111 0.88888888888889 0.91267067359075 15.999 > 4 35 O 0.44444444444444 0.88888888888889 0.91267067359075 15.999 > 4 36 O 0.77777777777778 0.88888888888889 0.91267067359075 15.999 > 4 *37 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 5 38 O 0.33333333333333 0.00000000000000 0.75000000000000 15.999 > 5 39 O 0.66666666666667 0.00000000000000 0.75000000000000 15.999 > 5 40 O 0.00000000000000 0.33333333333333 0.75000000000000 15.999 > 5 41 O 0.33333333333333 0.33333333333333 0.75000000000000 15.999 > 5 42 O 0.66666666666667 0.33333333333333 0.75000000000000 15.999 > 5 43 O 0.00000000000000 0.66666666666667 0.75000000000000 15.999 > 5 44 O 0.33333333333333 0.66666666666667 0.75000000000000 15.999 > 5 45 O 0.66666666666667 0.66666666666667 0.75000000000000 15.999 > 5 46 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 6 47 O 0.33333333333333 0.00000000000000 0.25000000000000 15.999 > 6 48 O 0.66666666666667 0.00000000000000 0.25000000000000 15.999 > 6 49 O 0.00000000000000 0.33333333333333 0.25000000000000 15.999 > 6 50 O 0.33333333333333 0.33333333333333 0.25000000000000 15.999 > 6 51 O 0.66666666666667 0.33333333333333 0.25000000000000 15.999 > 6 52 O 0.00000000000000 0.66666666666667 0.25000000000000 15.999 > 6 53 O 0.33333333333333 0.66666666666667 0.25000000000000 15.999 > 6 54 O 0.66666666666667 0.66666666666667 0.25000000000000 15.999 > 6 *55 Ga 0.22222222222222 0.11111111111111 0.25000000000000 69.723 > 7 56 Ga 0.55555555555556 0.11111111111111 0.25000000000000 69.723 > 7 57 Ga 0.88888888888889 0.11111111111111 0.25000000000000 69.723 > 7 58 Ga 0.22222222222222 0.44444444444444 0.25000000000000 69.723 > 7 59 Ga 0.55555555555556 0.44444444444444 0.25000000000000 69.723 > 7 60 Ga 0.88888888888889 0.44444444444444 0.25000000000000 69.723 > 7 61 Ga 0.22222222222222 0.77777777777778 0.25000000000000 69.723 > 7 62 Ga 0.55555555555556 0.77777777777778 0.25000000000000 69.723 > 7 63 Ga 0.88888888888889 0.77777777777778 0.25000000000000 69.723 > 7 64 Ga 0.11111111111111 0.22222222222222 0.75000000000000 69.723 > 8 65 Ga 0.44444444444444 0.22222222222222 0.75000000000000 69.723 > 8 66 Ga 0.77777777777778 0.22222222222222 0.75000000000000 69.723 > 8 67 Ga 0.11111111111111 0.55555555555556 0.75000000000000 69.723 > 8 68 Ga 0.44444444444444 0.55555555555556 0.75000000000000 69.723 > 8 69 Ga 0.77777777777778 0.55555555555556 0.75000000000000 69.723 > 8 70 Ga 0.11111111111111 0.88888888888889 0.75000000000000 69.723 > 8 71 Ga 0.44444444444444 0.88888888888889 0.75000000000000 69.723 > 8 72 Ga 0.77777777777778 0.88888888888889 0.75000000000000 69.723 > 8 *73 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 > 9 74 In 0.33333333333333 0.00000000000000 0.50000000000000 114.818 > 9 75 In 0.66666666666667 0.00000000000000 0.50000000000000 114.818 > 9 76 In 0.00000000000000 0.33333333333333 0.50000000000000 114.818 > 9 77 In 0.33333333333333 0.33333333333333 0.50000000000000 114.818 > 9 78 In 0.66666666666667 0.33333333333333 0.50000000000000 114.818 > 9 79 In 0.00000000000000 0.66666666666667 0.50000000000000 114.818 > 9 80 In 0.33333333333333 0.66666666666667 0.50000000000000 114.818 > 9 81 In 0.66666666666667 0.66666666666667 0.50000000000000 114.818 > 9 82 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 > 10 83 In 0.33333333333333 0.00000000000000 0.00000000000000 114.818 > 10 84 In 0.66666666666667 0.00000000000000 0.00000000000000 114.818 > 10 85 In 0.00000000000000 0.33333333333333 0.00000000000000 114.818 > 10 86 In 0.33333333333333 0.33333333333333 0.00000000000000 114.818 > 10 87 In 0.66666666666667 0.33333333333333 0.00000000000000 114.818 > 10 88 In 0.00000000000000 0.66666666666667 0.00000000000000 114.818 > 10 89 In 0.33333333333333 0.66666666666667 0.00000000000000 114.818 > 10 90 In 0.66666666666667 0.66666666666667 0.00000000000000 114.818 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5651119 -0.0000000 0.0000000 0.0000000 4.5651119 0.0000000 0.0000000 0.0000000 4.7307194 -------------------------- Born effective charges -------------------------- 1 O -1.9748598 -0.0000000 0.0000000 0.0000000 -1.9748598 0.0000000 0.0000000 0.0000000 -2.4101889 2 O -1.9748598 -0.0000000 0.0000000 0.0000000 -1.9748598 0.0000000 0.0000000 0.0000000 -2.4101889 3 O -1.9748598 -0.0000000 0.0000000 0.0000000 -1.9748598 0.0000000 0.0000000 0.0000000 -2.4101889 4 O -1.9748598 -0.0000000 0.0000000 0.0000000 -1.9748598 0.0000000 0.0000000 0.0000000 -2.4101889 5 O -2.3103319 -0.0000000 0.0000000 -0.0000000 -2.3103319 0.0000000 0.0000000 0.0000000 -1.7234065 6 O -2.3103319 -0.0000000 0.0000000 -0.0000000 -2.3103319 0.0000000 0.0000000 0.0000000 -1.7234065 7 Ga 2.8473497 -0.0000000 0.0000000 -0.0000000 2.8473497 0.0000000 0.0000000 0.0000000 3.5910090 8 Ga 2.8473497 -0.0000000 0.0000000 -0.0000000 2.8473497 0.0000000 0.0000000 0.0000000 3.5910090 9 In 3.4127017 0.0000000 0.0000000 0.0000000 3.4127017 0.0000000 0.0000000 0.0000000 2.9527753 10 In 3.4127017 0.0000000 0.0000000 0.0000000 3.4127017 0.0000000 0.0000000 0.0000000 2.9527753 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 270/270 Permutation basis: 4395/4395 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 233 Number of blocks in projector: 194 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: 114 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 63 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (233, 225), data: False |-- (56, 56), data: True |-- (63, 59), data: True |-- (114, 110), data: True ----- Solver_atoms: 1 -- 90 / 90 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 80 / 80 - Time: 0.113 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.119 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 270/270 Permutation basis: 4395/4395 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 233 Number of blocks in projector: 194 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: 114 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 63 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (233, 225), data: False |-- (56, 56), data: True |-- (63, 59), data: True |-- (114, 110), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:41:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:41:23]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.328443489875428 0.000000000000000 0.000000000000000 b -1.664221744937714 2.882516617293053 0.000000000000000 c 0.000000000000000 0.000000000000000 12.063261160000000 Atomic positions (fractional): 1 O 0.33333333333333 0.66666666666667 0.58732932640925 15.999 2 O 0.66666666666667 0.33333333333333 0.08732932640925 15.999 3 O 0.66666666666667 0.33333333333333 0.41267067359075 15.999 4 O 0.33333333333333 0.66666666666667 0.91267067359075 15.999 5 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 6 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 7 Ga 0.66666666666667 0.33333333333333 0.25000000000000 69.723 8 Ga 0.33333333333333 0.66666666666667 0.75000000000000 69.723 9 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 10 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.985330469626284 0.000000000000000 0.000000000000000 b -4.992665234813142 8.647549851879159 0.000000000000000 c 0.000000000000000 0.000000000000000 12.063261160000000 Atomic positions (fractional): 1 O 0.11111111111111 0.22222222222222 0.58732932640925 15.999 > 1 2 O 0.44444444444444 0.22222222222222 0.58732932640925 15.999 > 1 3 O 0.77777777777778 0.22222222222222 0.58732932640925 15.999 > 1 4 O 0.11111111111111 0.55555555555556 0.58732932640925 15.999 > 1 5 O 0.44444444444444 0.55555555555556 0.58732932640925 15.999 > 1 6 O 0.77777777777778 0.55555555555556 0.58732932640925 15.999 > 1 7 O 0.11111111111111 0.88888888888889 0.58732932640925 15.999 > 1 8 O 0.44444444444444 0.88888888888889 0.58732932640925 15.999 > 1 9 O 0.77777777777778 0.88888888888889 0.58732932640925 15.999 > 1 10 O 0.22222222222222 0.11111111111111 0.08732932640925 15.999 > 10 11 O 0.55555555555556 0.11111111111111 0.08732932640925 15.999 > 10 12 O 0.88888888888889 0.11111111111111 0.08732932640925 15.999 > 10 13 O 0.22222222222222 0.44444444444444 0.08732932640925 15.999 > 10 14 O 0.55555555555556 0.44444444444444 0.08732932640925 15.999 > 10 15 O 0.88888888888889 0.44444444444444 0.08732932640925 15.999 > 10 16 O 0.22222222222222 0.77777777777778 0.08732932640925 15.999 > 10 17 O 0.55555555555556 0.77777777777778 0.08732932640925 15.999 > 10 18 O 0.88888888888889 0.77777777777778 0.08732932640925 15.999 > 10 19 O 0.22222222222222 0.11111111111111 0.41267067359075 15.999 > 19 20 O 0.55555555555556 0.11111111111111 0.41267067359075 15.999 > 19 21 O 0.88888888888889 0.11111111111111 0.41267067359075 15.999 > 19 22 O 0.22222222222222 0.44444444444444 0.41267067359075 15.999 > 19 23 O 0.55555555555556 0.44444444444444 0.41267067359075 15.999 > 19 24 O 0.88888888888889 0.44444444444444 0.41267067359075 15.999 > 19 25 O 0.22222222222222 0.77777777777778 0.41267067359075 15.999 > 19 26 O 0.55555555555556 0.77777777777778 0.41267067359075 15.999 > 19 27 O 0.88888888888889 0.77777777777778 0.41267067359075 15.999 > 19 28 O 0.11111111111111 0.22222222222222 0.91267067359075 15.999 > 28 29 O 0.44444444444444 0.22222222222222 0.91267067359075 15.999 > 28 30 O 0.77777777777778 0.22222222222222 0.91267067359075 15.999 > 28 31 O 0.11111111111111 0.55555555555556 0.91267067359075 15.999 > 28 32 O 0.44444444444444 0.55555555555556 0.91267067359075 15.999 > 28 33 O 0.77777777777778 0.55555555555556 0.91267067359075 15.999 > 28 34 O 0.11111111111111 0.88888888888889 0.91267067359075 15.999 > 28 35 O 0.44444444444444 0.88888888888889 0.91267067359075 15.999 > 28 36 O 0.77777777777778 0.88888888888889 0.91267067359075 15.999 > 28 37 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 37 38 O 0.33333333333333 0.00000000000000 0.75000000000000 15.999 > 37 39 O 0.66666666666667 0.00000000000000 0.75000000000000 15.999 > 37 40 O 0.00000000000000 0.33333333333333 0.75000000000000 15.999 > 37 41 O 0.33333333333333 0.33333333333333 0.75000000000000 15.999 > 37 42 O 0.66666666666667 0.33333333333333 0.75000000000000 15.999 > 37 43 O 0.00000000000000 0.66666666666667 0.75000000000000 15.999 > 37 44 O 0.33333333333333 0.66666666666667 0.75000000000000 15.999 > 37 45 O 0.66666666666667 0.66666666666667 0.75000000000000 15.999 > 37 46 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 46 47 O 0.33333333333333 0.00000000000000 0.25000000000000 15.999 > 46 48 O 0.66666666666667 0.00000000000000 0.25000000000000 15.999 > 46 49 O 0.00000000000000 0.33333333333333 0.25000000000000 15.999 > 46 50 O 0.33333333333333 0.33333333333333 0.25000000000000 15.999 > 46 51 O 0.66666666666667 0.33333333333333 0.25000000000000 15.999 > 46 52 O 0.00000000000000 0.66666666666667 0.25000000000000 15.999 > 46 53 O 0.33333333333333 0.66666666666667 0.25000000000000 15.999 > 46 54 O 0.66666666666667 0.66666666666667 0.25000000000000 15.999 > 46 55 Ga 0.22222222222222 0.11111111111111 0.25000000000000 69.723 > 55 56 Ga 0.55555555555556 0.11111111111111 0.25000000000000 69.723 > 55 57 Ga 0.88888888888889 0.11111111111111 0.25000000000000 69.723 > 55 58 Ga 0.22222222222222 0.44444444444444 0.25000000000000 69.723 > 55 59 Ga 0.55555555555556 0.44444444444444 0.25000000000000 69.723 > 55 60 Ga 0.88888888888889 0.44444444444444 0.25000000000000 69.723 > 55 61 Ga 0.22222222222222 0.77777777777778 0.25000000000000 69.723 > 55 62 Ga 0.55555555555556 0.77777777777778 0.25000000000000 69.723 > 55 63 Ga 0.88888888888889 0.77777777777778 0.25000000000000 69.723 > 55 64 Ga 0.11111111111111 0.22222222222222 0.75000000000000 69.723 > 64 65 Ga 0.44444444444444 0.22222222222222 0.75000000000000 69.723 > 64 66 Ga 0.77777777777778 0.22222222222222 0.75000000000000 69.723 > 64 67 Ga 0.11111111111111 0.55555555555556 0.75000000000000 69.723 > 64 68 Ga 0.44444444444444 0.55555555555556 0.75000000000000 69.723 > 64 69 Ga 0.77777777777778 0.55555555555556 0.75000000000000 69.723 > 64 70 Ga 0.11111111111111 0.88888888888889 0.75000000000000 69.723 > 64 71 Ga 0.44444444444444 0.88888888888889 0.75000000000000 69.723 > 64 72 Ga 0.77777777777778 0.88888888888889 0.75000000000000 69.723 > 64 73 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 > 73 74 In 0.33333333333333 0.00000000000000 0.50000000000000 114.818 > 73 75 In 0.66666666666667 0.00000000000000 0.50000000000000 114.818 > 73 76 In 0.00000000000000 0.33333333333333 0.50000000000000 114.818 > 73 77 In 0.33333333333333 0.33333333333333 0.50000000000000 114.818 > 73 78 In 0.66666666666667 0.33333333333333 0.50000000000000 114.818 > 73 79 In 0.00000000000000 0.66666666666667 0.50000000000000 114.818 > 73 80 In 0.33333333333333 0.66666666666667 0.50000000000000 114.818 > 73 81 In 0.66666666666667 0.66666666666667 0.50000000000000 114.818 > 73 82 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 > 82 83 In 0.33333333333333 0.00000000000000 0.00000000000000 114.818 > 82 84 In 0.66666666666667 0.00000000000000 0.00000000000000 114.818 > 82 85 In 0.00000000000000 0.33333333333333 0.00000000000000 114.818 > 82 86 In 0.33333333333333 0.33333333333333 0.00000000000000 114.818 > 82 87 In 0.66666666666667 0.33333333333333 0.00000000000000 114.818 > 82 88 In 0.00000000000000 0.66666666666667 0.00000000000000 114.818 > 82 89 In 0.33333333333333 0.66666666666667 0.00000000000000 114.818 > 82 90 In 0.66666666666667 0.66666666666667 0.00000000000000 114.818 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5651119 -0.0000000 0.0000000 0.0000000 4.5651119 0.0000000 0.0000000 0.0000000 4.7307194 -------------------------- Born effective charges -------------------------- 1 O -1.9748598 -0.0000000 0.0000000 0.0000000 -1.9748598 0.0000000 0.0000000 0.0000000 -2.4101889 2 O -1.9748598 -0.0000000 0.0000000 0.0000000 -1.9748598 0.0000000 0.0000000 0.0000000 -2.4101889 3 O -1.9748598 -0.0000000 0.0000000 0.0000000 -1.9748598 0.0000000 0.0000000 0.0000000 -2.4101889 4 O -1.9748598 -0.0000000 0.0000000 0.0000000 -1.9748598 0.0000000 0.0000000 0.0000000 -2.4101889 5 O -2.3103319 -0.0000000 0.0000000 -0.0000000 -2.3103319 0.0000000 0.0000000 0.0000000 -1.7234065 6 O -2.3103319 -0.0000000 0.0000000 -0.0000000 -2.3103319 0.0000000 0.0000000 0.0000000 -1.7234065 7 Ga 2.8473497 -0.0000000 0.0000000 -0.0000000 2.8473497 0.0000000 0.0000000 0.0000000 3.5910090 8 Ga 2.8473497 -0.0000000 0.0000000 -0.0000000 2.8473497 0.0000000 0.0000000 0.0000000 3.5910090 9 In 3.4127017 0.0000000 0.0000000 0.0000000 3.4127017 0.0000000 0.0000000 0.0000000 2.9527753 10 In 3.4127017 0.0000000 0.0000000 0.0000000 3.4127017 0.0000000 0.0000000 0.0000000 2.9527753 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:41:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:41:29]------------------------- 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 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.328443489875428 0.000000000000000 0.000000000000000 b -1.664221744937714 2.882516617293053 0.000000000000000 c 0.000000000000000 0.000000000000000 12.063261160000000 Atomic positions (fractional): 1 O 0.33333333333333 0.66666666666667 0.58732932640925 15.999 2 O 0.66666666666667 0.33333333333333 0.08732932640925 15.999 3 O 0.66666666666667 0.33333333333333 0.41267067359075 15.999 4 O 0.33333333333333 0.66666666666667 0.91267067359075 15.999 5 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 6 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 7 Ga 0.66666666666667 0.33333333333333 0.25000000000000 69.723 8 Ga 0.33333333333333 0.66666666666667 0.75000000000000 69.723 9 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 10 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.985330469626284 0.000000000000000 0.000000000000000 b -4.992665234813142 8.647549851879159 0.000000000000000 c 0.000000000000000 0.000000000000000 12.063261160000000 Atomic positions (fractional): 1 O 0.11111111111111 0.22222222222222 0.58732932640925 15.999 > 1 2 O 0.44444444444444 0.22222222222222 0.58732932640925 15.999 > 1 3 O 0.77777777777778 0.22222222222222 0.58732932640925 15.999 > 1 4 O 0.11111111111111 0.55555555555556 0.58732932640925 15.999 > 1 5 O 0.44444444444444 0.55555555555556 0.58732932640925 15.999 > 1 6 O 0.77777777777778 0.55555555555556 0.58732932640925 15.999 > 1 7 O 0.11111111111111 0.88888888888889 0.58732932640925 15.999 > 1 8 O 0.44444444444444 0.88888888888889 0.58732932640925 15.999 > 1 9 O 0.77777777777778 0.88888888888889 0.58732932640925 15.999 > 1 10 O 0.22222222222222 0.11111111111111 0.08732932640925 15.999 > 10 11 O 0.55555555555556 0.11111111111111 0.08732932640925 15.999 > 10 12 O 0.88888888888889 0.11111111111111 0.08732932640925 15.999 > 10 13 O 0.22222222222222 0.44444444444444 0.08732932640925 15.999 > 10 14 O 0.55555555555556 0.44444444444444 0.08732932640925 15.999 > 10 15 O 0.88888888888889 0.44444444444444 0.08732932640925 15.999 > 10 16 O 0.22222222222222 0.77777777777778 0.08732932640925 15.999 > 10 17 O 0.55555555555556 0.77777777777778 0.08732932640925 15.999 > 10 18 O 0.88888888888889 0.77777777777778 0.08732932640925 15.999 > 10 19 O 0.22222222222222 0.11111111111111 0.41267067359075 15.999 > 19 20 O 0.55555555555556 0.11111111111111 0.41267067359075 15.999 > 19 21 O 0.88888888888889 0.11111111111111 0.41267067359075 15.999 > 19 22 O 0.22222222222222 0.44444444444444 0.41267067359075 15.999 > 19 23 O 0.55555555555556 0.44444444444444 0.41267067359075 15.999 > 19 24 O 0.88888888888889 0.44444444444444 0.41267067359075 15.999 > 19 25 O 0.22222222222222 0.77777777777778 0.41267067359075 15.999 > 19 26 O 0.55555555555556 0.77777777777778 0.41267067359075 15.999 > 19 27 O 0.88888888888889 0.77777777777778 0.41267067359075 15.999 > 19 28 O 0.11111111111111 0.22222222222222 0.91267067359075 15.999 > 28 29 O 0.44444444444444 0.22222222222222 0.91267067359075 15.999 > 28 30 O 0.77777777777778 0.22222222222222 0.91267067359075 15.999 > 28 31 O 0.11111111111111 0.55555555555556 0.91267067359075 15.999 > 28 32 O 0.44444444444444 0.55555555555556 0.91267067359075 15.999 > 28 33 O 0.77777777777778 0.55555555555556 0.91267067359075 15.999 > 28 34 O 0.11111111111111 0.88888888888889 0.91267067359075 15.999 > 28 35 O 0.44444444444444 0.88888888888889 0.91267067359075 15.999 > 28 36 O 0.77777777777778 0.88888888888889 0.91267067359075 15.999 > 28 37 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 37 38 O 0.33333333333333 0.00000000000000 0.75000000000000 15.999 > 37 39 O 0.66666666666667 0.00000000000000 0.75000000000000 15.999 > 37 40 O 0.00000000000000 0.33333333333333 0.75000000000000 15.999 > 37 41 O 0.33333333333333 0.33333333333333 0.75000000000000 15.999 > 37 42 O 0.66666666666667 0.33333333333333 0.75000000000000 15.999 > 37 43 O 0.00000000000000 0.66666666666667 0.75000000000000 15.999 > 37 44 O 0.33333333333333 0.66666666666667 0.75000000000000 15.999 > 37 45 O 0.66666666666667 0.66666666666667 0.75000000000000 15.999 > 37 46 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 46 47 O 0.33333333333333 0.00000000000000 0.25000000000000 15.999 > 46 48 O 0.66666666666667 0.00000000000000 0.25000000000000 15.999 > 46 49 O 0.00000000000000 0.33333333333333 0.25000000000000 15.999 > 46 50 O 0.33333333333333 0.33333333333333 0.25000000000000 15.999 > 46 51 O 0.66666666666667 0.33333333333333 0.25000000000000 15.999 > 46 52 O 0.00000000000000 0.66666666666667 0.25000000000000 15.999 > 46 53 O 0.33333333333333 0.66666666666667 0.25000000000000 15.999 > 46 54 O 0.66666666666667 0.66666666666667 0.25000000000000 15.999 > 46 55 Ga 0.22222222222222 0.11111111111111 0.25000000000000 69.723 > 55 56 Ga 0.55555555555556 0.11111111111111 0.25000000000000 69.723 > 55 57 Ga 0.88888888888889 0.11111111111111 0.25000000000000 69.723 > 55 58 Ga 0.22222222222222 0.44444444444444 0.25000000000000 69.723 > 55 59 Ga 0.55555555555556 0.44444444444444 0.25000000000000 69.723 > 55 60 Ga 0.88888888888889 0.44444444444444 0.25000000000000 69.723 > 55 61 Ga 0.22222222222222 0.77777777777778 0.25000000000000 69.723 > 55 62 Ga 0.55555555555556 0.77777777777778 0.25000000000000 69.723 > 55 63 Ga 0.88888888888889 0.77777777777778 0.25000000000000 69.723 > 55 64 Ga 0.11111111111111 0.22222222222222 0.75000000000000 69.723 > 64 65 Ga 0.44444444444444 0.22222222222222 0.75000000000000 69.723 > 64 66 Ga 0.77777777777778 0.22222222222222 0.75000000000000 69.723 > 64 67 Ga 0.11111111111111 0.55555555555556 0.75000000000000 69.723 > 64 68 Ga 0.44444444444444 0.55555555555556 0.75000000000000 69.723 > 64 69 Ga 0.77777777777778 0.55555555555556 0.75000000000000 69.723 > 64 70 Ga 0.11111111111111 0.88888888888889 0.75000000000000 69.723 > 64 71 Ga 0.44444444444444 0.88888888888889 0.75000000000000 69.723 > 64 72 Ga 0.77777777777778 0.88888888888889 0.75000000000000 69.723 > 64 73 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 > 73 74 In 0.33333333333333 0.00000000000000 0.50000000000000 114.818 > 73 75 In 0.66666666666667 0.00000000000000 0.50000000000000 114.818 > 73 76 In 0.00000000000000 0.33333333333333 0.50000000000000 114.818 > 73 77 In 0.33333333333333 0.33333333333333 0.50000000000000 114.818 > 73 78 In 0.66666666666667 0.33333333333333 0.50000000000000 114.818 > 73 79 In 0.00000000000000 0.66666666666667 0.50000000000000 114.818 > 73 80 In 0.33333333333333 0.66666666666667 0.50000000000000 114.818 > 73 81 In 0.66666666666667 0.66666666666667 0.50000000000000 114.818 > 73 82 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 > 82 83 In 0.33333333333333 0.00000000000000 0.00000000000000 114.818 > 82 84 In 0.66666666666667 0.00000000000000 0.00000000000000 114.818 > 82 85 In 0.00000000000000 0.33333333333333 0.00000000000000 114.818 > 82 86 In 0.33333333333333 0.33333333333333 0.00000000000000 114.818 > 82 87 In 0.66666666666667 0.33333333333333 0.00000000000000 114.818 > 82 88 In 0.00000000000000 0.66666666666667 0.00000000000000 114.818 > 82 89 In 0.33333333333333 0.66666666666667 0.00000000000000 114.818 > 82 90 In 0.66666666666667 0.66666666666667 0.00000000000000 114.818 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.5651119 -0.0000000 0.0000000 0.0000000 4.5651119 0.0000000 0.0000000 0.0000000 4.7307194 -------------------------- Born effective charges -------------------------- 1 O -1.9748598 -0.0000000 0.0000000 0.0000000 -1.9748598 0.0000000 0.0000000 0.0000000 -2.4101889 2 O -1.9748598 -0.0000000 0.0000000 0.0000000 -1.9748598 0.0000000 0.0000000 0.0000000 -2.4101889 3 O -1.9748598 -0.0000000 0.0000000 0.0000000 -1.9748598 0.0000000 0.0000000 0.0000000 -2.4101889 4 O -1.9748598 -0.0000000 0.0000000 0.0000000 -1.9748598 0.0000000 0.0000000 0.0000000 -2.4101889 5 O -2.3103319 -0.0000000 0.0000000 -0.0000000 -2.3103319 0.0000000 0.0000000 0.0000000 -1.7234065 6 O -2.3103319 -0.0000000 0.0000000 -0.0000000 -2.3103319 0.0000000 0.0000000 0.0000000 -1.7234065 7 Ga 2.8473497 -0.0000000 0.0000000 -0.0000000 2.8473497 0.0000000 0.0000000 0.0000000 3.5910090 8 Ga 2.8473497 -0.0000000 0.0000000 -0.0000000 2.8473497 0.0000000 0.0000000 0.0000000 3.5910090 9 In 3.4127017 0.0000000 0.0000000 0.0000000 3.4127017 0.0000000 0.0000000 0.0000000 2.9527753 10 In 3.4127017 0.0000000 0.0000000 0.0000000 3.4127017 0.0000000 0.0000000 0.0000000 2.9527753 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 17 17 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.85, Number of G-points: 291, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/99) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 99 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 2.485 ( 0.000 0.000 0.000) 0.000 2.485 ( 0.000 0.000 0.000) 0.000 3.083 ( 0.000 0.000 0.000) 0.000 3.083 ( 0.000 0.000 0.000) 0.000 3.901 ( 0.000 0.000 0.000) 0.000 3.901 ( 0.000 0.000 0.000) 0.000 4.543 ( 0.000 0.000 0.000) 0.000 5.308 ( 0.000 0.000 0.000) 0.000 5.790 ( 0.000 0.000 0.000) 0.000 9.151 ( 0.000 0.000 0.000) 0.000 10.981 ( 0.000 0.000 0.000) 0.000 10.981 ( 0.000 0.000 0.000) 0.000 11.004 ( 0.000 0.000 0.000) 0.000 11.004 ( 0.000 0.000 0.000) 0.000 11.136 ( 0.000 0.000 0.000) 0.000 11.136 ( 0.000 0.000 0.000) 0.000 11.178 ( 0.000 0.000 0.000) 0.000 11.178 ( 0.000 0.000 0.000) 0.000 12.275 ( 0.000 0.000 0.000) 0.000 15.880 ( 0.000 0.000 0.000) 0.000 15.880 ( 0.000 0.000 0.000) 0.000 15.890 ( 0.000 0.000 0.000) 0.000 15.890 ( 0.000 0.000 0.000) 0.000 15.903 ( 0.000 0.000 0.000) 0.000 18.493 ( 0.000 0.000 0.000) 0.000 18.574 ( 0.000 0.000 0.000) 0.000 19.432 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/99) ======================= q-point: ( 0.06 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.617 ( 25.924 14.967 0.000) 29.934 0.733 ( 29.910 17.269 0.000) 34.537 1.307 ( 55.100 31.812 0.000) 63.624 2.554 ( 5.689 3.284 0.000) 6.569 2.604 ( 9.577 5.529 0.000) 11.059 3.139 ( 4.742 2.738 0.000) 5.476 3.260 ( 12.816 7.399 0.000) 14.799 3.942 ( 3.438 1.985 0.000) 3.970 4.141 ( 19.446 11.227 0.000) 22.454 4.617 ( 7.471 4.314 0.000) 8.627 5.413 ( 8.875 5.124 0.000) 10.248 5.773 ( -1.292 -0.746 0.000) 1.491 9.111 ( -3.322 -1.918 0.000) 3.836 10.473 ( -39.288 -22.683 0.000) 45.366 10.822 ( -8.696 -5.020 0.000) 10.041 10.882 ( -6.619 -3.822 0.000) 7.643 11.038 ( 4.513 2.606 0.000) 5.212 11.144 ( 7.127 4.115 0.000) 8.229 11.301 ( 9.122 5.266 0.000) 10.533 11.336 ( 9.615 5.551 0.000) 11.102 12.863 ( 34.244 19.771 0.000) 39.542 14.002 ( -0.049 -0.029 0.000) 0.057 15.528 ( -26.022 -15.024 0.000) 30.048 15.880 ( 0.273 0.158 0.000) 0.316 15.886 ( -1.375 -0.794 0.000) 1.588 15.910 ( 1.411 0.814 0.000) 1.629 18.290 ( -16.831 -9.717 0.000) 19.435 18.725 ( 16.179 9.341 0.000) 18.682 19.040 ( 11.082 6.398 0.000) 12.797 19.328 ( -8.480 -4.896 0.000) 9.792 ======================= Grid point 2 (3/99) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( 24.902 14.377 0.000) 28.754 1.384 ( 24.837 14.340 0.000) 28.679 2.586 ( 53.194 30.712 0.000) 61.424 2.742 ( 9.950 5.745 0.000) 11.490 2.899 ( 14.553 8.402 0.000) 16.804 3.304 ( 9.052 5.226 0.000) 10.452 3.530 ( 7.297 4.213 0.000) 8.426 4.057 ( 6.139 3.544 0.000) 7.088 4.761 ( 31.861 18.395 0.000) 36.790 4.987 ( 25.251 14.579 0.000) 29.158 5.716 ( 13.776 7.954 0.000) 15.908 5.741 ( 1.560 0.900 0.000) 1.801 8.995 ( -6.985 -4.033 0.000) 8.065 9.569 ( -34.559 -19.953 0.000) 39.905 10.622 ( -8.027 -4.634 0.000) 9.269 10.740 ( -5.257 -3.035 0.000) 6.071 11.169 ( 5.933 3.426 0.000) 6.851 11.387 ( 12.801 7.391 0.000) 14.782 11.514 ( 8.716 5.032 0.000) 10.064 11.582 ( 11.016 6.360 0.000) 12.720 13.613 ( 28.004 16.168 0.000) 32.336 14.005 ( 0.358 0.207 0.000) 0.413 14.839 ( -29.691 -17.142 0.000) 34.285 15.845 ( -1.887 -1.089 0.000) 2.179 15.897 ( 1.235 0.713 0.000) 1.426 15.954 ( 2.256 1.303 0.000) 2.605 17.862 ( -19.137 -11.049 0.000) 22.097 19.053 ( -14.377 -8.300 0.000) 16.601 19.101 ( 13.808 7.972 0.000) 15.944 19.269 ( 8.221 4.747 0.000) 9.493 ======================= Grid point 3 (4/99) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.789 ( 23.575 13.611 0.000) 27.222 1.885 ( 17.457 10.079 0.000) 20.158 3.007 ( 12.159 7.020 0.000) 14.040 3.260 ( 15.709 9.070 0.000) 18.140 3.552 ( 11.572 6.681 0.000) 13.362 3.582 ( -1.354 -0.782 0.000) 1.564 3.803 ( 49.368 28.503 0.000) 57.005 4.225 ( 8.067 4.657 0.000) 9.315 5.595 ( 38.053 21.970 0.000) 43.940 5.709 ( -0.689 -0.398 0.000) 0.795 5.756 ( 37.693 21.762 0.000) 43.525 6.189 ( 22.285 12.866 0.000) 25.733 8.660 ( -22.374 -12.918 0.000) 25.836 9.027 ( -9.835 -5.678 0.000) 11.357 10.447 ( -6.788 -3.919 0.000) 7.838 10.637 ( -3.472 -2.004 0.000) 4.009 11.287 ( 3.593 2.074 0.000) 4.149 11.705 ( 7.404 4.275 0.000) 8.550 11.723 ( 15.273 8.818 0.000) 17.635 11.848 ( 11.470 6.622 0.000) 13.245 13.991 ( -5.619 -3.244 0.000) 6.488 14.157 ( 17.954 10.366 0.000) 20.731 14.242 ( -15.973 -9.222 0.000) 18.444 15.811 ( -0.704 -0.407 0.000) 0.813 15.940 ( 2.399 1.385 0.000) 2.771 16.016 ( 3.015 1.741 0.000) 3.482 17.400 ( -19.851 -11.461 0.000) 22.922 18.675 ( -17.217 -9.940 0.000) 19.880 19.335 ( 6.082 3.512 0.000) 7.023 19.422 ( 4.541 2.622 0.000) 5.244 ======================= Grid point 4 (5/99) ======================= q-point: ( 0.24 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.200 ( 9.265 5.349 0.000) 10.699 2.323 ( 21.629 12.488 0.000) 24.975 3.300 ( 12.407 7.163 0.000) 14.326 3.498 ( -4.907 -2.833 0.000) 5.666 3.635 ( 16.243 9.378 0.000) 18.755 3.827 ( 11.296 6.522 0.000) 13.044 4.434 ( 9.642 5.567 0.000) 11.133 4.912 ( 44.241 25.543 0.000) 51.086 5.706 ( 0.346 0.200 0.000) 0.400 6.506 ( 38.263 22.091 0.000) 44.182 6.685 ( 40.136 23.172 0.000) 46.345 6.736 ( 23.326 13.467 0.000) 26.934 8.163 ( -17.984 -10.383 0.000) 20.766 8.896 ( -3.198 -1.846 0.000) 3.693 10.302 ( -5.536 -3.196 0.000) 6.393 10.575 ( -1.802 -1.040 0.000) 2.081 11.330 ( 0.286 0.165 0.000) 0.331 11.859 ( 5.620 3.245 0.000) 6.490 12.091 ( 15.770 9.105 0.000) 18.210 12.116 ( 11.166 6.446 0.000) 12.893 13.621 ( -18.167 -10.489 0.000) 20.977 14.219 ( 6.098 3.521 0.000) 7.042 14.461 ( 8.053 4.649 0.000) 9.299 15.826 ( 2.207 1.274 0.000) 2.549 16.011 ( 3.597 2.076 0.000) 4.153 16.094 ( 3.589 2.072 0.000) 4.144 16.937 ( -19.193 -11.081 0.000) 22.162 18.259 ( -17.801 -10.277 0.000) 20.555 19.408 ( 0.485 0.280 0.000) 0.560 19.472 ( -0.288 -0.166 0.000) 0.332 ======================= Grid point 5 (6/99) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.332 ( 2.326 1.343 0.000) 2.686 2.797 ( 18.335 10.586 0.000) 21.172 3.370 ( -5.773 -3.333 0.000) 6.666 3.579 ( 11.078 6.396 0.000) 12.792 4.029 ( 17.214 9.939 0.000) 19.877 4.068 ( 9.006 5.200 0.000) 10.399 4.676 ( 10.680 6.166 0.000) 12.332 5.723 ( 1.168 0.674 0.000) 1.349 5.873 ( 37.027 21.378 0.000) 42.755 7.241 ( 18.223 10.521 0.000) 21.042 7.363 ( 33.993 19.626 0.000) 39.252 7.608 ( 37.432 21.611 0.000) 43.222 7.825 ( -10.759 -6.212 0.000) 12.424 8.859 ( 0.189 0.109 0.000) 0.218 10.185 ( -4.507 -2.602 0.000) 5.205 10.549 ( -0.509 -0.294 0.000) 0.588 11.319 ( -0.804 -0.464 0.000) 0.929 11.969 ( 3.699 2.136 0.000) 4.271 12.368 ( 10.022 5.786 0.000) 11.573 12.459 ( 15.345 8.859 0.000) 17.719 13.224 ( -15.621 -9.019 0.000) 18.038 14.413 ( 9.747 5.627 0.000) 11.255 14.555 ( 0.496 0.286 0.000) 0.573 15.913 ( 4.864 2.808 0.000) 5.617 16.106 ( 4.434 2.560 0.000) 5.120 16.182 ( 3.802 2.195 0.000) 4.391 16.506 ( -17.141 -9.896 0.000) 19.792 17.848 ( -16.833 -9.719 0.000) 19.437 19.366 ( -3.924 -2.265 0.000) 4.531 19.426 ( -3.117 -1.800 0.000) 3.599 ======================= Grid point 6 (7/99) ======================= q-point: ( 0.35 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.333 ( -1.712 -0.988 0.000) 1.977 3.174 ( 13.367 7.717 0.000) 15.435 3.235 ( -5.519 -3.186 0.000) 6.372 3.813 ( 8.614 4.973 0.000) 9.947 4.251 ( 6.659 3.844 0.000) 7.689 4.434 ( 16.557 9.559 0.000) 19.118 4.924 ( 10.012 5.780 0.000) 11.561 5.764 ( 2.427 1.401 0.000) 2.802 6.644 ( 28.133 16.243 0.000) 32.486 7.500 ( 1.287 0.743 0.000) 1.486 7.689 ( 0.776 0.448 0.000) 0.896 8.091 ( 27.561 15.912 0.000) 31.825 8.417 ( 30.614 17.675 0.000) 35.351 8.913 ( 4.421 2.553 0.000) 5.106 10.089 ( -3.611 -2.085 0.000) 4.170 10.547 ( 0.244 0.141 0.000) 0.282 11.301 ( -0.933 -0.539 0.000) 1.078 12.035 ( 2.016 1.164 0.000) 2.328 12.582 ( 7.999 4.618 0.000) 9.237 12.811 ( 14.402 8.315 0.000) 16.630 12.884 ( -12.960 -7.482 0.000) 14.965 14.510 ( -3.795 -2.191 0.000) 4.382 14.654 ( 10.301 5.947 0.000) 11.894 16.040 ( 5.632 3.251 0.000) 6.503 16.139 ( -13.854 -7.999 0.000) 15.997 16.213 ( 4.439 2.563 0.000) 5.126 16.269 ( 3.448 1.991 0.000) 3.981 17.476 ( -14.502 -8.372 0.000) 16.745 19.241 ( -6.148 -3.550 0.000) 7.099 19.340 ( -4.006 -2.313 0.000) 4.626 ======================= Grid point 7 (8/99) ======================= q-point: ( 0.41 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.276 ( -2.612 -1.508 0.000) 3.016 3.119 ( -4.143 -2.392 0.000) 4.784 3.421 ( 7.571 4.371 0.000) 8.742 3.979 ( 5.424 3.131 0.000) 6.263 4.384 ( 4.572 2.639 0.000) 5.279 4.776 ( 11.700 6.755 0.000) 13.510 5.130 ( 7.157 4.132 0.000) 8.264 5.843 ( 4.175 2.410 0.000) 4.821 7.187 ( 17.699 10.219 0.000) 20.438 7.457 ( -1.530 -0.884 0.000) 1.767 7.698 ( -2.571 -1.484 0.000) 2.968 8.651 ( 19.573 11.301 0.000) 22.601 9.021 ( 20.047 11.574 0.000) 23.149 9.049 ( 6.320 3.649 0.000) 7.298 10.016 ( -2.494 -1.440 0.000) 2.880 10.556 ( 0.434 0.251 0.000) 0.502 11.262 ( -2.511 -1.450 0.000) 2.899 12.068 ( 0.851 0.491 0.000) 0.983 12.632 ( -8.082 -4.666 0.000) 9.332 12.738 ( 5.179 2.990 0.000) 5.980 13.126 ( 11.990 6.922 0.000) 13.845 14.397 ( -5.390 -3.112 0.000) 6.223 14.877 ( 8.227 4.750 0.000) 9.499 15.861 ( -9.551 -5.514 0.000) 11.028 16.165 ( 4.735 2.734 0.000) 5.468 16.307 ( 3.351 1.934 0.000) 3.869 16.340 ( 2.406 1.389 0.000) 2.778 17.178 ( -10.513 -6.070 0.000) 12.140 19.101 ( -5.260 -3.037 0.000) 6.073 19.248 ( -3.482 -2.011 0.000) 4.021 ======================= Grid point 8 (9/99) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.228 ( -1.166 -0.673 0.000) 1.346 3.049 ( -1.566 -0.904 0.000) 1.809 3.536 ( 2.342 1.352 0.000) 2.704 4.065 ( 1.847 1.067 0.000) 2.133 4.460 ( 1.721 0.993 0.000) 1.987 4.961 ( 3.896 2.250 0.000) 4.499 5.248 ( 2.604 1.503 0.000) 3.006 5.935 ( 2.693 1.555 0.000) 3.109 7.469 ( 6.058 3.498 0.000) 6.995 7.472 ( 2.891 1.669 0.000) 3.338 7.585 ( -5.823 -3.362 0.000) 6.724 8.983 ( 7.741 4.469 0.000) 8.938 9.166 ( 2.839 1.639 0.000) 3.278 9.341 ( 6.855 3.958 0.000) 7.916 9.975 ( -0.914 -0.527 0.000) 1.055 10.564 ( 0.198 0.114 0.000) 0.228 11.199 ( -2.030 -1.172 0.000) 2.344 12.080 ( 0.210 0.121 0.000) 0.243 12.510 ( -2.408 -1.390 0.000) 2.781 12.821 ( 1.794 1.036 0.000) 2.072 13.343 ( 5.393 3.114 0.000) 6.228 14.286 ( -3.077 -1.776 0.000) 3.553 15.021 ( 3.445 1.989 0.000) 3.977 15.700 ( -3.732 -2.154 0.000) 4.309 16.250 ( 2.062 1.190 0.000) 2.381 16.363 ( 1.312 0.757 0.000) 1.515 16.378 ( 0.804 0.464 0.000) 0.928 17.000 ( -4.114 -2.375 0.000) 4.751 19.011 ( -2.060 -1.189 0.000) 2.378 19.188 ( -1.386 -0.800 0.000) 1.601 ======================= Grid point 18 (10/99) ======================= q-point: ( 0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( 16.295 28.224 0.000) 32.590 1.222 ( 15.278 26.463 0.000) 30.557 2.209 ( 29.201 50.577 0.000) 58.402 2.691 ( 5.652 9.789 0.000) 11.303 2.802 ( 7.580 13.129 0.000) 15.160 3.288 ( 6.536 11.320 0.000) 13.071 3.452 ( 5.275 9.137 0.000) 10.551 4.031 ( 3.660 6.339 0.000) 7.320 4.562 ( 16.785 29.072 0.000) 33.570 4.836 ( 10.913 18.902 0.000) 21.826 5.619 ( 8.557 14.821 0.000) 17.114 5.747 ( -0.909 -1.574 0.000) 1.817 9.038 ( -2.910 -5.041 0.000) 5.821 9.769 ( -22.622 -39.182 0.000) 45.244 10.796 ( -1.740 -3.014 0.000) 3.481 10.932 ( 0.685 1.186 0.000) 1.370 10.951 ( -0.830 -1.437 0.000) 1.659 11.105 ( 1.487 2.575 0.000) 2.974 11.520 ( 6.631 11.484 0.000) 13.261 11.582 ( 8.054 13.949 0.000) 16.107 13.430 ( 17.644 30.560 0.000) 35.288 13.999 ( -0.108 -0.188 0.000) 0.217 15.028 ( -17.374 -30.093 0.000) 34.748 15.857 ( -1.115 -1.931 0.000) 2.230 15.892 ( 0.158 0.273 0.000) 0.315 15.938 ( 1.366 2.366 0.000) 2.732 17.990 ( -10.401 -18.016 0.000) 20.803 19.009 ( 9.017 15.619 0.000) 18.035 19.140 ( -7.574 -13.119 0.000) 15.149 19.209 ( 4.965 8.600 0.000) 9.931 ======================= Grid point 19 (11/99) ======================= q-point: ( 0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( 15.367 27.818 0.000) 31.780 1.728 ( 15.301 17.625 0.000) 23.340 2.934 ( 8.262 12.673 0.000) 15.128 3.112 ( 12.292 12.087 0.000) 17.240 3.213 ( 32.781 26.053 0.000) 41.873 3.557 ( 3.274 3.008 0.000) 4.446 3.635 ( 12.982 25.069 0.000) 28.231 4.189 ( 5.211 9.111 0.000) 10.496 5.274 ( 27.568 31.046 0.000) 41.520 5.415 ( 26.955 26.823 0.000) 38.027 5.718 ( -0.821 -0.781 0.000) 1.133 6.005 ( 15.726 17.722 0.000) 23.693 8.875 ( -14.103 -9.029 0.000) 16.745 9.054 ( -12.100 -25.674 0.000) 28.383 10.646 ( -13.402 5.779 0.000) 14.595 10.856 ( -12.913 12.309 0.000) 17.840 11.049 ( 14.227 -9.936 0.000) 17.353 11.336 ( 21.625 -5.517 0.000) 22.318 11.718 ( 2.970 10.011 0.000) 10.443 11.865 ( 6.946 15.180 0.000) 16.693 13.999 ( 0.379 -0.707 0.000) 0.802 13.999 ( 16.366 19.761 0.000) 25.658 14.422 ( -18.867 -21.293 0.000) 28.449 15.817 ( -1.069 -1.536 0.000) 1.871 15.898 ( 1.290 -1.196 0.000) 1.759 16.000 ( 2.165 3.557 0.000) 4.164 17.592 ( -15.160 -14.631 0.000) 21.069 18.816 ( -12.489 -14.449 0.000) 19.098 19.278 ( 6.473 8.104 0.000) 10.372 19.362 ( 4.940 3.813 0.000) 6.240 ======================= Grid point 20 (12/99) ======================= q-point: ( 0.18 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.096 ( 10.336 9.585 0.000) 14.096 2.215 ( 14.046 25.730 0.000) 29.315 3.225 ( 8.811 14.087 0.000) 16.616 3.468 ( 14.370 11.263 0.000) 18.258 3.512 ( -1.573 -2.810 0.000) 3.221 3.764 ( 11.203 13.482 0.000) 17.529 4.390 ( 7.231 12.495 0.000) 14.436 4.485 ( 35.076 33.731 0.000) 48.663 5.708 ( -0.082 0.370 0.000) 0.379 6.126 ( 32.815 29.272 0.000) 43.974 6.259 ( 35.545 26.916 0.000) 44.586 6.510 ( 19.831 18.015 0.000) 26.792 8.359 ( -18.853 -15.926 0.000) 24.679 8.857 ( -0.299 -9.685 0.000) 9.690 10.478 ( -12.288 6.170 0.000) 13.750 10.770 ( -11.632 13.598 0.000) 17.894 11.188 ( 11.228 -8.224 0.000) 13.918 11.694 ( 23.573 -3.809 0.000) 23.879 11.827 ( 1.588 4.031 0.000) 4.333 12.135 ( 6.801 13.974 0.000) 15.541 13.844 ( -16.429 -8.237 0.000) 18.378 14.129 ( 3.887 -3.139 0.000) 4.996 14.390 ( 9.408 11.734 0.000) 15.040 15.802 ( 0.916 -0.336 0.000) 0.976 15.913 ( 3.661 -4.674 0.000) 5.937 16.084 ( 2.268 5.089 0.000) 5.571 17.176 ( -17.333 -9.608 0.000) 19.817 18.424 ( -14.788 -14.336 0.000) 20.596 19.395 ( 1.650 1.850 0.000) 2.479 19.449 ( 2.301 -0.088 0.000) 2.303 ======================= Grid point 21 (13/99) ======================= q-point: ( 0.24 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.286 ( 4.460 2.479 0.000) 5.102 2.694 ( 12.553 21.394 0.000) 24.805 3.427 ( -4.258 -1.971 0.000) 4.692 3.519 ( 7.873 14.040 0.000) 16.097 3.851 ( 15.641 11.751 0.000) 19.563 4.068 ( 5.719 16.591 0.000) 17.549 4.628 ( 6.424 13.085 0.000) 14.576 5.449 ( 36.743 25.897 0.000) 44.952 5.722 ( 0.534 1.531 0.000) 1.621 6.990 ( 32.767 24.789 0.000) 41.088 7.035 ( 19.169 15.247 0.000) 24.493 7.170 ( 37.149 23.772 0.000) 44.103 7.952 ( -12.529 -9.806 0.000) 15.910 8.782 ( 2.445 -8.427 0.000) 8.774 10.337 ( -10.671 5.810 0.000) 12.150 10.721 ( -9.937 14.121 0.000) 17.267 11.267 ( 5.184 -4.506 0.000) 6.869 11.873 ( 3.835 -3.729 0.000) 5.349 12.071 ( 21.638 -1.663 0.000) 21.701 12.392 ( 7.883 11.389 0.000) 13.851 13.473 ( -17.948 -2.833 0.000) 18.171 14.261 ( 10.649 0.324 0.000) 10.654 14.574 ( 1.493 6.259 0.000) 6.435 15.851 ( 4.118 1.126 0.000) 4.270 15.920 ( 5.821 -11.369 0.000) 12.772 16.182 ( 1.962 6.507 0.000) 6.796 16.808 ( -17.406 -0.768 0.000) 17.423 18.015 ( -15.147 -13.383 0.000) 20.212 19.391 ( -1.779 -2.169 0.000) 2.805 19.439 ( -1.254 -3.023 0.000) 3.273 ======================= Grid point 22 (14/99) ======================= q-point: ( 0.29 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.322 ( 0.350 -2.690 0.000) 2.712 3.058 ( 8.615 8.758 0.000) 12.285 3.360 ( -4.581 8.257 0.000) 9.442 3.779 ( 5.803 12.912 0.000) 14.156 4.255 ( 15.998 11.962 0.000) 19.976 4.302 ( 1.274 17.349 0.000) 17.395 4.881 ( 6.427 13.575 0.000) 15.020 5.759 ( 1.145 3.090 0.000) 3.295 6.282 ( 31.691 18.081 0.000) 36.486 7.442 ( 10.677 8.831 0.000) 13.855 7.709 ( -5.987 -4.867 0.000) 7.716 7.765 ( 28.961 19.348 0.000) 34.830 8.023 ( 33.991 18.572 0.000) 38.734 8.782 ( 6.779 -6.978 0.000) 9.728 10.218 ( -9.098 4.976 0.000) 10.370 10.702 ( -8.649 14.142 0.000) 16.577 11.293 ( 1.387 -1.072 0.000) 1.752 11.892 ( 6.173 -10.014 0.000) 11.764 12.398 ( 15.765 -0.421 0.000) 15.771 12.662 ( 11.453 8.833 0.000) 14.463 13.151 ( -18.016 2.017 0.000) 18.129 14.483 ( 13.042 1.136 0.000) 13.091 14.591 ( -4.319 3.199 0.000) 5.375 15.859 ( 5.157 -20.533 0.000) 21.171 15.961 ( 6.126 1.897 0.000) 6.413 16.282 ( 1.160 7.526 0.000) 7.615 16.579 ( -13.943 11.184 0.000) 17.874 17.626 ( -13.979 -11.866 0.000) 18.336 19.295 ( -4.693 -4.707 0.000) 6.647 19.364 ( -2.644 -4.217 0.000) 4.977 ======================= Grid point 23 (15/99) ======================= q-point: ( 0.35 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.269 ( -0.944 -5.454 0.000) 5.535 3.113 ( -0.307 -5.175 0.000) 5.184 3.494 ( -0.574 20.013 0.000) 20.021 3.980 ( 2.941 11.137 0.000) 11.519 4.471 ( -1.992 17.176 0.000) 17.291 4.634 ( 13.458 9.620 0.000) 16.542 5.117 ( 4.514 12.913 0.000) 13.679 5.833 ( 2.272 5.820 0.000) 6.248 6.922 ( 23.749 10.564 0.000) 25.992 7.502 ( -4.063 0.118 0.000) 4.064 7.687 ( 1.900 -1.338 0.000) 2.324 8.396 ( 23.049 13.574 0.000) 26.749 8.720 ( 26.661 11.638 0.000) 29.090 8.883 ( 10.943 -4.839 0.000) 11.965 10.118 ( -7.293 4.077 0.000) 8.355 10.700 ( -7.809 13.739 0.000) 15.803 11.296 ( -1.221 0.982 0.000) 1.567 11.882 ( 7.106 -14.835 0.000) 16.449 12.613 ( 9.909 -1.220 0.000) 9.984 12.890 ( -15.924 6.587 0.000) 17.233 12.971 ( 13.379 7.152 0.000) 15.170 14.510 ( -7.413 2.065 0.000) 7.695 14.723 ( 12.494 0.786 0.000) 12.519 15.698 ( 2.925 -23.101 0.000) 23.285 16.091 ( 6.143 1.812 0.000) 6.405 16.371 ( -0.199 7.987 0.000) 7.989 16.527 ( -9.056 16.382 0.000) 18.719 17.290 ( -11.219 -9.773 0.000) 14.879 19.153 ( -5.122 -4.936 0.000) 7.114 19.269 ( -2.723 -4.598 0.000) 5.343 ======================= Grid point 24 (16/99) ======================= q-point: ( 0.41 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.200 ( 0.285 -6.022 0.000) 6.029 3.048 ( -0.955 -3.761 0.000) 3.880 3.649 ( -3.972 17.162 0.000) 17.615 4.106 ( -0.396 9.034 0.000) 9.043 4.582 ( -4.854 16.120 0.000) 16.835 4.895 ( 7.278 4.580 0.000) 8.599 5.287 ( 0.484 11.023 0.000) 11.034 5.950 ( 1.880 8.414 0.000) 8.621 7.325 ( 13.726 3.117 0.000) 14.076 7.455 ( -0.546 0.080 0.000) 0.552 7.633 ( -3.797 -4.120 0.000) 5.603 8.839 ( 14.528 6.784 0.000) 16.034 9.028 ( 9.948 -5.345 0.000) 11.293 9.176 ( 15.646 3.507 0.000) 16.035 10.047 ( -5.061 3.702 0.000) 6.270 10.704 ( -7.416 13.220 0.000) 15.158 11.265 ( -4.152 2.711 0.000) 4.959 11.851 ( 8.717 -17.877 0.000) 19.889 12.733 ( 6.417 -3.278 0.000) 7.206 12.735 ( -11.649 10.754 0.000) 15.854 13.245 ( 9.784 4.444 0.000) 10.746 14.394 ( -7.693 2.872 0.000) 8.212 14.922 ( 9.094 -0.161 0.000) 9.095 15.528 ( 4.277 -21.351 0.000) 21.776 16.202 ( 4.425 0.963 0.000) 4.528 16.433 ( -2.000 7.770 0.000) 8.023 16.553 ( -7.682 16.216 0.000) 17.944 17.046 ( -6.302 -6.795 0.000) 9.268 19.033 ( -3.053 -3.510 0.000) 4.652 19.187 ( -1.240 -3.905 0.000) 4.097 ======================= Grid point 25 (17/99) ======================= q-point: ( 0.47 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.170 ( 2.873 -4.977 0.000) 5.746 3.018 ( 1.113 -1.928 0.000) 2.226 3.701 ( -8.332 14.432 0.000) 16.665 4.149 ( -3.975 6.884 0.000) 7.949 4.622 ( -8.241 14.273 0.000) 16.481 4.981 ( 0.132 -0.229 0.000) 0.265 5.349 ( -4.727 8.187 0.000) 9.454 6.021 ( -3.838 6.648 0.000) 7.676 7.463 ( 2.320 -4.019 0.000) 4.641 7.475 ( 1.905 -3.300 0.000) 3.811 7.543 ( -0.871 1.509 0.000) 1.742 9.010 ( 1.064 -1.843 0.000) 2.128 9.092 ( 4.813 -8.337 0.000) 9.627 9.333 ( 2.658 -4.604 0.000) 5.316 10.021 ( -2.551 4.418 0.000) 5.101 10.706 ( -7.455 12.913 0.000) 14.910 11.235 ( -2.962 5.130 0.000) 5.924 11.836 ( 10.546 -18.266 0.000) 21.092 12.689 ( -7.717 13.367 0.000) 15.435 12.774 ( 3.114 -5.393 0.000) 6.227 13.363 ( 0.692 -1.199 0.000) 1.384 14.333 ( -3.471 6.011 0.000) 6.941 15.011 ( 1.680 -2.911 0.000) 3.361 15.447 ( 10.620 -18.394 0.000) 21.239 16.250 ( 0.628 -1.088 0.000) 1.256 16.455 ( -3.984 6.901 0.000) 7.968 16.569 ( -8.773 15.195 0.000) 17.546 16.951 ( 1.386 -2.401 0.000) 2.772 18.986 ( 0.709 -1.227 0.000) 1.417 19.155 ( 1.399 -2.423 0.000) 2.798 ======================= Grid point 37 (18/99) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.051 ( 7.606 13.175 0.000) 15.213 2.248 ( 15.217 26.357 0.000) 30.434 3.235 ( 9.362 16.216 0.000) 18.725 3.384 ( 8.428 14.599 0.000) 16.857 3.532 ( -1.171 -2.028 0.000) 2.342 3.683 ( 12.574 21.778 0.000) 25.147 4.357 ( 22.774 39.446 0.000) 45.548 4.411 ( 7.046 12.204 0.000) 14.092 5.711 ( 0.123 0.212 0.000) 0.245 5.988 ( 21.834 37.818 0.000) 43.669 6.055 ( 20.356 35.258 0.000) 40.713 6.423 ( 13.083 22.661 0.000) 26.167 8.462 ( -13.672 -23.681 0.000) 27.344 8.786 ( -3.992 -6.915 0.000) 7.985 10.797 ( 1.917 3.320 0.000) 3.834 10.862 ( -1.769 -3.064 0.000) 3.538 11.143 ( 5.142 8.906 0.000) 10.284 11.272 ( 3.177 5.503 0.000) 6.354 11.844 ( 1.085 1.880 0.000) 2.171 12.147 ( 7.197 12.465 0.000) 14.394 13.989 ( -0.205 -0.355 0.000) 0.410 14.039 ( -8.608 -14.910 0.000) 17.216 14.367 ( 8.914 15.439 0.000) 17.827 15.792 ( -0.368 -0.638 0.000) 0.737 15.848 ( -2.087 -3.614 0.000) 4.173 16.094 ( 3.159 5.472 0.000) 6.319 17.289 ( -8.333 -14.433 0.000) 16.666 18.482 ( -10.285 -17.814 0.000) 20.570 19.397 ( 1.717 2.974 0.000) 3.434 19.416 ( 0.847 1.467 0.000) 1.693 ======================= Grid point 38 (19/99) ======================= q-point: ( 0.18 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.243 ( 3.907 4.310 0.000) 5.818 2.726 ( 10.531 21.563 0.000) 23.997 3.496 ( -2.152 2.701 0.000) 3.453 3.565 ( 6.958 18.717 0.000) 19.969 3.716 ( 13.396 12.881 0.000) 18.584 4.118 ( 11.229 20.649 0.000) 23.504 4.672 ( 6.475 15.193 0.000) 16.515 5.171 ( 26.870 32.407 0.000) 42.098 5.729 ( 0.744 1.808 0.000) 1.955 6.764 ( 24.320 32.586 0.000) 40.661 6.834 ( 29.546 29.050 0.000) 41.436 6.901 ( 15.563 19.742 0.000) 25.139 8.050 ( -11.218 -13.409 0.000) 17.483 8.661 ( -0.729 -9.294 0.000) 9.322 10.651 ( -14.822 8.697 0.000) 17.186 11.031 ( 14.519 -5.456 0.000) 15.510 11.131 ( -14.772 20.644 0.000) 25.385 11.622 ( 25.599 -3.050 0.000) 25.780 11.806 ( -1.936 -6.127 0.000) 6.426 12.378 ( 6.183 10.035 0.000) 11.787 13.758 ( -14.305 0.505 0.000) 14.314 14.054 ( 9.380 -4.794 0.000) 10.534 14.610 ( 4.054 9.354 0.000) 10.195 15.751 ( -0.661 -10.619 0.000) 10.640 15.803 ( 1.938 0.580 0.000) 2.023 16.217 ( 2.984 7.740 0.000) 8.295 17.027 ( -9.554 -4.842 0.000) 10.711 18.105 ( -12.199 -16.622 0.000) 20.618 19.398 ( -1.524 -1.807 0.000) 2.364 19.419 ( -0.280 -2.798 0.000) 2.812 ======================= Grid point 39 (20/99) ======================= q-point: ( 0.24 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.283 ( 0.285 -2.959 0.000) 2.973 3.016 ( 5.093 5.991 0.000) 7.863 3.560 ( -1.404 17.985 0.000) 18.040 3.853 ( 4.384 18.105 0.000) 18.628 4.109 ( 15.305 13.235 0.000) 20.234 4.482 ( 4.316 23.342 0.000) 23.738 4.944 ( 5.447 17.328 0.000) 18.164 5.775 ( 1.317 3.969 0.000) 4.182 5.942 ( 28.211 22.022 0.000) 35.789 7.337 ( 13.152 13.839 0.000) 19.091 7.498 ( 25.273 24.551 0.000) 35.235 7.641 ( 31.071 22.235 0.000) 38.208 7.785 ( -8.026 -5.885 0.000) 9.953 8.582 ( 3.943 -10.741 0.000) 11.442 10.484 ( -12.879 6.585 0.000) 14.465 11.091 ( -13.733 20.714 0.000) 24.853 11.210 ( 8.119 0.527 0.000) 8.136 11.693 ( 1.285 -13.134 0.000) 13.196 12.036 ( 23.015 -1.846 0.000) 23.089 12.584 ( 7.343 7.917 0.000) 10.798 13.511 ( -17.479 5.792 0.000) 18.414 14.223 ( 14.349 -4.238 0.000) 14.962 14.702 ( -2.084 5.885 0.000) 6.243 15.607 ( 0.605 -17.380 0.000) 17.391 15.875 ( 4.939 1.356 0.000) 5.122 16.352 ( 1.891 9.939 0.000) 10.117 16.869 ( -8.590 5.462 0.000) 10.180 17.724 ( -12.409 -14.927 0.000) 19.411 19.315 ( -3.554 -5.229 0.000) 6.322 19.355 ( -1.994 -5.043 0.000) 5.423 ======================= Grid point 40 (21/99) ======================= q-point: ( 0.29 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.215 ( -1.126 -7.768 0.000) 7.849 3.060 ( 0.698 -3.677 0.000) 3.742 3.778 ( -2.217 27.085 0.000) 27.176 4.085 ( 1.778 16.428 0.000) 16.524 4.501 ( 13.908 11.531 0.000) 18.066 4.745 ( -2.397 25.086 0.000) 25.200 5.211 ( 3.796 18.354 0.000) 18.743 5.864 ( 2.340 7.655 0.000) 8.005 6.593 ( 25.256 12.110 0.000) 28.009 7.592 ( 0.587 5.746 0.000) 5.776 7.637 ( -1.941 -1.992 0.000) 2.781 8.139 ( 22.774 16.940 0.000) 28.384 8.354 ( 27.995 13.766 0.000) 31.196 8.604 ( 10.829 -10.002 0.000) 14.741 10.331 ( -10.691 4.442 0.000) 11.577 11.066 ( -12.712 20.153 0.000) 23.827 11.320 ( 1.587 4.255 0.000) 4.541 11.601 ( 5.425 -16.448 0.000) 17.320 12.362 ( 16.044 -3.006 0.000) 16.323 12.821 ( 11.123 7.178 0.000) 13.238 13.265 ( -17.698 7.834 0.000) 19.354 14.452 ( 15.980 -4.450 0.000) 16.588 14.674 ( -6.533 4.565 0.000) 7.970 15.427 ( 1.210 -20.419 0.000) 20.454 15.993 ( 6.439 1.420 0.000) 6.594 16.481 ( 0.015 11.631 0.000) 11.631 16.827 ( -6.983 12.414 0.000) 14.243 17.372 ( -11.046 -12.903 0.000) 16.985 19.180 ( -4.510 -6.273 0.000) 7.726 19.256 ( -2.369 -6.267 0.000) 6.700 ======================= Grid point 41 (22/99) ======================= q-point: ( 0.35 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.110 ( 0.122 -9.990 0.000) 9.991 3.015 ( -0.358 -4.348 0.000) 4.362 3.984 ( -6.526 27.283 0.000) 28.052 4.246 ( -1.333 14.280 0.000) 14.342 4.805 ( 9.294 6.756 0.000) 11.491 4.915 ( -7.287 25.219 0.000) 26.251 5.436 ( 0.153 17.869 0.000) 17.870 6.019 ( 3.070 12.638 0.000) 13.006 7.064 ( 18.752 3.174 0.000) 19.019 7.510 ( -5.966 0.131 0.000) 5.968 7.642 ( -1.043 -2.103 0.000) 2.347 8.633 ( 17.391 9.399 0.000) 19.769 8.736 ( 13.743 -9.395 0.000) 16.648 8.885 ( 20.877 4.522 0.000) 21.362 10.203 ( -7.809 2.955 0.000) 8.349 11.051 ( -11.824 19.429 0.000) 22.744 11.365 ( 0.353 2.326 0.000) 2.353 11.533 ( 3.669 -13.448 0.000) 13.939 12.544 ( 9.845 -5.117 0.000) 11.095 13.068 ( -14.099 9.455 0.000) 16.975 13.100 ( 11.771 5.514 0.000) 12.999 14.585 ( -8.474 5.024 0.000) 9.851 14.681 ( 15.301 -5.373 0.000) 16.217 15.243 ( 1.852 -20.618 0.000) 20.701 16.118 ( 5.964 0.986 0.000) 6.045 16.583 ( -2.497 12.457 0.000) 12.704 16.853 ( -6.679 15.414 0.000) 16.798 17.082 ( -7.771 -10.467 0.000) 13.036 19.046 ( -3.493 -5.434 0.000) 6.460 19.156 ( -1.318 -6.322 0.000) 6.458 ======================= Grid point 42 (23/99) ======================= q-point: ( 0.41 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.035 ( 3.325 -9.790 0.000) 10.339 2.976 ( 0.598 -3.227 0.000) 3.282 4.093 ( -11.674 25.621 0.000) 28.155 4.328 ( -4.648 12.047 0.000) 12.912 4.958 ( 3.196 1.671 0.000) 3.607 5.002 ( -11.287 23.938 0.000) 26.465 5.565 ( -5.258 15.735 0.000) 16.590 6.186 ( -1.861 14.304 0.000) 14.425 7.310 ( 9.723 -4.587 0.000) 10.751 7.413 ( -1.326 -4.639 0.000) 4.824 7.597 ( -2.553 1.600 0.000) 3.013 8.850 ( 10.462 -11.817 0.000) 15.783 8.920 ( 8.118 1.201 0.000) 8.206 9.166 ( 10.500 -4.335 0.000) 11.359 10.125 ( -4.189 3.057 0.000) 5.185 11.044 ( -11.168 19.012 0.000) 22.050 11.397 ( 1.347 1.654 0.000) 2.133 11.457 ( 1.948 -10.475 0.000) 10.655 12.622 ( 6.226 -7.116 0.000) 9.455 12.968 ( -9.216 11.217 0.000) 14.517 13.301 ( 5.866 1.020 0.000) 5.954 14.503 ( -7.125 7.318 0.000) 10.213 14.875 ( 12.221 -4.944 0.000) 13.183 15.076 ( 3.950 -21.667 0.000) 22.024 16.208 ( 3.198 -0.288 0.000) 3.211 16.641 ( -5.316 12.144 0.000) 13.257 16.887 ( -7.987 15.818 0.000) 17.720 16.904 ( -1.586 -6.991 0.000) 7.168 18.961 ( -0.567 -3.464 0.000) 3.510 19.093 ( 1.089 -5.244 0.000) 5.356 ======================= Grid point 55 (24/99) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.264 ( -1.263 -2.188 0.000) 2.527 3.000 ( 3.044 5.272 0.000) 6.088 3.685 ( 8.956 15.513 0.000) 17.913 3.962 ( 10.573 18.312 0.000) 21.145 3.990 ( 8.666 15.010 0.000) 17.333 4.567 ( 12.837 22.234 0.000) 25.673 4.994 ( 9.242 16.007 0.000) 18.483 5.785 ( 2.226 3.855 0.000) 4.451 5.796 ( 16.576 28.711 0.000) 33.152 7.288 ( 10.023 17.361 0.000) 20.047 7.410 ( 16.874 29.226 0.000) 33.747 7.451 ( 18.375 31.827 0.000) 36.751 7.835 ( -4.248 -7.359 0.000) 8.497 8.481 ( -4.729 -8.192 0.000) 9.459 10.689 ( -3.184 -5.515 0.000) 6.368 11.087 ( 6.278 10.873 0.000) 12.555 11.538 ( 4.152 7.191 0.000) 8.304 11.604 ( 7.153 12.390 0.000) 14.307 11.613 ( -6.638 -11.498 0.000) 13.277 12.560 ( 4.770 8.261 0.000) 9.539 13.822 ( 0.752 1.302 0.000) 1.504 13.948 ( -1.214 -2.103 0.000) 2.428 14.756 ( 2.709 4.692 0.000) 5.417 15.509 ( -7.158 -12.397 0.000) 14.315 15.834 ( 1.544 2.675 0.000) 3.088 16.390 ( 5.182 8.975 0.000) 10.363 16.975 ( -0.235 -0.407 0.000) 0.470 17.757 ( -9.896 -17.141 0.000) 19.793 19.319 ( -3.186 -5.518 0.000) 6.371 19.344 ( -2.617 -4.532 0.000) 5.233 ======================= Grid point 56 (25/99) ======================= q-point: ( 0.24 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.168 ( -3.104 -8.069 0.000) 8.645 3.023 ( -0.190 -2.281 0.000) 2.289 4.041 ( 5.500 25.646 0.000) 26.229 4.230 ( 2.308 18.220 0.000) 18.366 4.373 ( 14.361 12.174 0.000) 18.826 4.984 ( 6.339 24.814 0.000) 25.611 5.316 ( 6.972 18.678 0.000) 19.937 5.894 ( 3.579 7.912 0.000) 8.684 6.337 ( 18.286 16.616 0.000) 24.708 7.559 ( 5.361 6.277 0.000) 8.255 7.751 ( -3.925 3.876 0.000) 5.516 7.970 ( 17.400 21.169 0.000) 27.402 8.076 ( 21.112 20.338 0.000) 29.315 8.350 ( 2.923 -12.021 0.000) 12.371 10.530 ( -8.700 -2.433 0.000) 9.034 11.328 ( 2.668 4.818 0.000) 5.508 11.395 ( 1.840 -8.910 0.000) 9.098 11.517 ( -13.728 19.859 0.000) 24.142 11.996 ( 21.565 -1.767 0.000) 21.638 12.737 ( 6.807 7.607 0.000) 10.207 13.669 ( -18.276 8.755 0.000) 20.265 14.082 ( 17.194 -9.543 0.000) 19.665 14.800 ( -2.153 3.492 0.000) 4.103 15.267 ( -4.014 -15.131 0.000) 15.654 15.913 ( 4.215 2.548 0.000) 4.925 16.575 ( 3.554 11.529 0.000) 12.064 17.001 ( -1.012 7.221 0.000) 7.291 17.415 ( -9.980 -15.134 0.000) 18.129 19.188 ( -4.116 -6.878 0.000) 8.015 19.236 ( -3.020 -6.572 0.000) 7.233 ======================= Grid point 57 (26/99) ======================= q-point: ( 0.29 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.013 ( -2.309 -11.623 0.000) 11.850 2.981 ( -0.656 -3.747 0.000) 3.804 4.365 ( -1.354 29.608 0.000) 29.639 4.422 ( -0.518 15.892 0.000) 15.900 4.704 ( 10.785 8.096 0.000) 13.486 5.283 ( -2.198 26.587 0.000) 26.678 5.609 ( 3.332 20.093 0.000) 20.368 6.083 ( 5.305 13.828 0.000) 14.811 6.768 ( 17.649 4.894 0.000) 18.315 7.632 ( 0.804 1.455 0.000) 1.662 7.679 ( -10.403 3.018 0.000) 10.832 8.377 ( 13.385 -12.345 0.000) 18.209 8.442 ( 16.078 12.365 0.000) 20.283 8.585 ( 18.927 8.959 0.000) 20.941 10.355 ( -8.143 -2.044 0.000) 8.396 11.171 ( 1.706 -18.899 0.000) 18.976 11.479 ( -13.151 19.399 0.000) 23.437 11.588 ( 1.786 15.598 0.000) 15.700 12.282 ( 14.254 -4.538 0.000) 14.959 12.965 ( 10.040 6.941 0.000) 12.206 13.431 ( -17.229 7.757 0.000) 18.895 14.291 ( 18.000 -11.411 0.000) 21.312 14.765 ( -5.726 4.069 0.000) 7.024 15.063 ( -1.799 -14.670 0.000) 14.780 16.026 ( 5.623 2.021 0.000) 5.976 16.742 ( 0.589 13.542 0.000) 13.555 17.073 ( -2.121 11.569 0.000) 11.762 17.106 ( -8.421 -13.030 0.000) 15.514 19.047 ( -3.704 -6.609 0.000) 7.576 19.114 ( -2.245 -7.433 0.000) 7.765 ======================= Grid point 58 (27/99) ======================= q-point: ( 0.35 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.875 ( 1.236 -12.556 0.000) 12.617 2.936 ( -0.036 -3.411 0.000) 3.412 4.535 ( -3.511 13.326 0.000) 13.781 4.582 ( -9.220 30.739 0.000) 32.092 4.907 ( 5.464 3.346 0.000) 6.407 5.454 ( -8.945 26.376 0.000) 27.851 5.823 ( -2.518 19.458 0.000) 19.620 6.344 ( 3.902 18.856 0.000) 19.256 7.047 ( 13.593 -4.770 0.000) 14.406 7.469 ( -10.707 -3.814 0.000) 11.366 7.656 ( -0.976 3.401 0.000) 3.538 8.498 ( 13.886 -13.983 0.000) 19.706 8.772 ( 11.148 4.159 0.000) 11.899 8.910 ( 13.367 -1.829 0.000) 13.492 10.217 ( -5.117 -1.250 0.000) 5.267 11.047 ( 7.306 -20.875 0.000) 22.116 11.451 ( -12.066 18.933 0.000) 22.451 11.728 ( -6.500 19.931 0.000) 20.964 12.422 ( 8.450 -6.515 0.000) 10.670 13.193 ( 8.350 3.536 0.000) 9.068 13.248 ( -11.877 7.910 0.000) 14.270 14.471 ( 17.606 -15.636 0.000) 23.546 14.701 ( -6.726 5.938 0.000) 8.972 14.905 ( -0.734 -11.797 0.000) 11.820 16.140 ( 4.781 1.399 0.000) 4.982 16.861 ( -3.396 14.302 0.000) 14.699 16.866 ( -4.387 -10.600 0.000) 11.472 17.147 ( -4.230 13.007 0.000) 13.677 18.936 ( -1.647 -5.154 0.000) 5.411 19.018 ( -0.005 -7.034 0.000) 7.034 ======================= Grid point 59 (28/99) ======================= q-point: ( 0.41 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.819 ( 6.248 -10.821 0.000) 12.495 2.917 ( 1.431 -2.479 0.000) 2.863 4.571 ( -6.480 11.224 0.000) 12.961 4.658 ( -16.577 28.713 0.000) 33.155 4.971 ( 0.132 -0.228 0.000) 0.263 5.509 ( -14.081 24.389 0.000) 28.162 5.902 ( -9.534 16.513 0.000) 19.068 6.506 ( -9.239 16.002 0.000) 18.477 7.144 ( 6.549 -11.343 0.000) 13.098 7.325 ( 1.324 -2.294 0.000) 2.649 7.665 ( -2.404 4.164 0.000) 4.808 8.553 ( 9.868 -17.092 0.000) 19.737 8.897 ( 1.776 -3.076 0.000) 3.552 9.017 ( 5.497 -9.522 0.000) 10.995 10.163 ( -0.561 0.972 0.000) 1.122 11.005 ( 11.643 -20.166 0.000) 23.286 11.441 ( -11.017 19.082 0.000) 22.034 11.771 ( -12.002 20.788 0.000) 24.004 12.462 ( 4.779 -8.278 0.000) 9.558 13.183 ( -5.724 9.915 0.000) 11.448 13.291 ( 0.987 -1.710 0.000) 1.974 14.561 ( 13.278 -22.998 0.000) 26.556 14.668 ( -4.739 8.208 0.000) 9.477 14.824 ( 3.084 -5.341 0.000) 6.168 16.197 ( 0.388 -0.673 0.000) 0.777 16.766 ( 3.688 -6.387 0.000) 7.375 16.905 ( -7.575 13.121 0.000) 15.150 17.177 ( -7.052 12.215 0.000) 14.104 18.894 ( 1.774 -3.073 0.000) 3.548 18.980 ( 3.189 -5.523 0.000) 6.377 ======================= Grid point 74 (29/99) ======================= q-point: ( 0.24 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.972 ( -6.116 -10.592 0.000) 12.231 2.967 ( -1.692 -2.931 0.000) 3.385 4.545 ( 13.350 23.122 0.000) 26.699 4.560 ( 6.902 11.954 0.000) 13.804 4.600 ( 6.588 11.411 0.000) 13.176 5.454 ( 11.735 20.326 0.000) 23.471 5.689 ( 10.053 17.412 0.000) 20.106 6.107 ( 7.548 13.074 0.000) 15.096 6.619 ( 6.406 11.096 0.000) 12.812 7.629 ( 1.567 2.714 0.000) 3.133 7.879 ( 2.428 4.205 0.000) 4.856 8.105 ( -5.891 -10.203 0.000) 11.782 8.351 ( 9.339 16.175 0.000) 18.677 8.458 ( 9.524 16.496 0.000) 19.047 10.423 ( -4.014 -6.952 0.000) 8.028 11.048 ( -8.627 -14.943 0.000) 17.254 11.661 ( 9.637 16.692 0.000) 19.275 11.817 ( 3.447 5.970 0.000) 6.893 12.014 ( 3.770 6.530 0.000) 7.540 12.908 ( 5.353 9.271 0.000) 10.706 13.803 ( -2.668 -4.622 0.000) 5.337 13.887 ( -0.208 -0.361 0.000) 0.416 14.841 ( 0.344 0.597 0.000) 0.689 15.005 ( -6.108 -10.579 0.000) 12.216 15.983 ( 2.464 4.268 0.000) 4.928 16.810 ( 6.473 11.211 0.000) 12.945 17.114 ( -8.190 -14.186 0.000) 16.381 17.153 ( 4.227 7.322 0.000) 8.455 19.045 ( -3.971 -6.878 0.000) 7.942 19.095 ( -4.038 -6.995 0.000) 8.077 ======================= Grid point 75 (30/99) ======================= q-point: ( 0.29 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.762 ( -3.547 -12.293 0.000) 12.794 2.912 ( -0.986 -2.993 0.000) 3.151 4.709 ( -1.487 11.773 0.000) 11.867 4.829 ( 7.866 4.348 0.000) 8.987 4.962 ( 3.328 28.318 0.000) 28.513 5.785 ( 1.240 21.449 0.000) 21.485 6.007 ( 4.693 18.258 0.000) 18.852 6.422 ( 9.001 19.027 0.000) 21.049 6.795 ( 8.378 -2.048 0.000) 8.625 7.685 ( -2.397 3.084 0.000) 3.906 7.724 ( -14.624 1.677 0.000) 14.719 8.095 ( 14.077 -15.376 0.000) 20.847 8.631 ( 9.322 6.048 0.000) 11.112 8.727 ( 8.000 5.070 0.000) 9.472 10.281 ( -4.918 -4.259 0.000) 6.506 10.787 ( -1.564 -17.655 0.000) 17.724 11.825 ( -9.834 13.712 0.000) 16.874 11.984 ( 3.760 21.475 0.000) 21.802 12.192 ( 10.918 -3.860 0.000) 11.580 13.104 ( 6.803 6.574 0.000) 9.460 13.567 ( -16.677 5.394 0.000) 17.528 14.003 ( 15.751 -15.965 0.000) 22.427 14.830 ( -2.712 -8.604 0.000) 9.021 14.834 ( -2.695 2.571 0.000) 3.725 16.084 ( 4.095 3.782 0.000) 5.575 16.845 ( -6.512 -12.376 0.000) 13.985 17.017 ( 2.508 13.038 0.000) 13.277 17.288 ( 1.199 9.051 0.000) 9.130 18.918 ( -2.768 -5.807 0.000) 6.433 18.963 ( -2.329 -7.145 0.000) 7.515 ======================= Grid point 76 (31/99) ======================= q-point: ( 0.35 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.624 ( 2.149 -11.179 0.000) 11.384 2.877 ( 0.282 -2.312 0.000) 2.329 4.768 ( -3.720 9.177 0.000) 9.902 4.951 ( 2.717 1.141 0.000) 2.947 5.211 ( -9.763 30.119 0.000) 31.662 5.937 ( -7.211 19.344 0.000) 20.644 6.200 ( -3.739 16.672 0.000) 17.086 6.770 ( 3.566 22.403 0.000) 22.685 6.878 ( 8.824 -11.281 0.000) 14.322 7.392 ( -13.813 -3.224 0.000) 14.184 7.743 ( -0.969 4.465 0.000) 4.569 8.164 ( 12.901 -18.684 0.000) 22.705 8.799 ( 7.287 -2.091 0.000) 7.581 8.839 ( 3.840 -3.413 0.000) 5.137 10.184 ( -2.366 -1.099 0.000) 2.608 10.645 ( 6.115 -17.632 0.000) 18.662 11.796 ( -9.228 14.379 0.000) 17.086 12.195 ( -7.285 24.282 0.000) 25.352 12.291 ( 6.166 -6.040 0.000) 8.632 13.247 ( 3.545 1.808 0.000) 3.979 13.385 ( -9.065 5.506 0.000) 10.607 14.085 ( 14.439 -20.661 0.000) 25.207 14.735 ( 0.493 -5.805 0.000) 5.825 14.812 ( -3.507 4.654 0.000) 5.828 16.186 ( 2.280 3.314 0.000) 4.022 16.654 ( -0.953 -10.081 0.000) 10.126 17.146 ( -3.523 12.994 0.000) 13.463 17.367 ( -2.334 8.139 0.000) 8.467 18.840 ( -0.033 -4.099 0.000) 4.099 18.880 ( 0.980 -6.034 0.000) 6.113 ======================= Grid point 92 (32/99) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( -4.791 -8.299 0.000) 9.583 2.862 ( -0.997 -1.727 0.000) 1.994 4.881 ( 1.976 3.422 0.000) 3.951 4.900 ( 2.493 4.319 0.000) 4.987 5.490 ( 12.903 22.348 0.000) 25.805 6.104 ( 4.798 8.311 0.000) 9.597 6.327 ( 7.149 12.382 0.000) 14.297 6.711 ( -2.871 -4.972 0.000) 5.741 6.841 ( 12.394 21.468 0.000) 24.789 7.681 ( -5.686 -9.848 0.000) 11.371 7.757 ( -0.716 -1.240 0.000) 1.432 7.803 ( -2.491 -4.314 0.000) 4.981 8.704 ( 1.050 1.818 0.000) 2.099 8.791 ( 0.787 1.364 0.000) 1.575 10.212 ( -1.152 -1.995 0.000) 2.304 10.483 ( -6.571 -11.382 0.000) 13.142 12.008 ( 2.128 3.686 0.000) 4.256 12.152 ( 0.410 0.710 0.000) 0.820 12.408 ( 10.723 18.574 0.000) 21.447 13.221 ( 2.601 4.505 0.000) 5.202 13.631 ( -1.978 -3.425 0.000) 3.955 13.695 ( -5.026 -8.706 0.000) 10.053 14.699 ( -2.503 -4.336 0.000) 5.007 14.870 ( 0.591 1.023 0.000) 1.181 16.183 ( 3.365 5.828 0.000) 6.729 16.608 ( -6.063 -10.501 0.000) 12.126 17.253 ( 5.454 9.447 0.000) 10.908 17.426 ( 2.402 4.160 0.000) 4.803 18.819 ( -2.132 -3.693 0.000) 4.264 18.838 ( -2.676 -4.635 0.000) 5.352 ======================= Grid point 93 (33/99) ======================= q-point: ( 0.35 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( 2.692 -4.663 0.000) 5.384 2.844 ( 0.483 -0.836 0.000) 0.966 4.904 ( -2.419 4.190 0.000) 4.838 4.955 ( 0.439 -0.760 0.000) 0.878 5.768 ( -12.927 22.391 0.000) 25.855 6.145 ( 0.832 -1.440 0.000) 1.663 6.469 ( -5.100 8.834 0.000) 10.200 6.649 ( 4.855 -8.409 0.000) 9.710 7.218 ( -10.001 17.323 0.000) 20.003 7.369 ( -2.706 4.687 0.000) 5.412 7.746 ( 12.591 -21.808 0.000) 25.182 7.814 ( -1.129 1.955 0.000) 2.258 8.722 ( 1.682 -2.914 0.000) 3.365 8.800 ( 0.670 -1.160 0.000) 1.340 10.198 ( -1.555 2.693 0.000) 3.110 10.356 ( 5.749 -9.957 0.000) 11.498 12.028 ( -4.749 8.226 0.000) 9.499 12.177 ( 3.066 -5.311 0.000) 6.133 12.634 ( -8.797 15.237 0.000) 17.594 13.270 ( -0.322 0.557 0.000) 0.643 13.482 ( -2.807 4.862 0.000) 5.614 13.686 ( 9.477 -16.415 0.000) 18.955 14.654 ( 1.193 -2.066 0.000) 2.386 14.879 ( -0.992 1.719 0.000) 1.985 16.277 ( -3.017 5.226 0.000) 6.034 16.466 ( 4.450 -7.708 0.000) 8.900 17.364 ( -4.342 7.520 0.000) 8.683 17.460 ( -0.422 0.731 0.000) 0.844 18.779 ( 0.939 -1.626 0.000) 1.877 18.789 ( 1.488 -2.578 0.000) 2.976 ======================= Grid point 307 (34/99) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( -0.000 0.000 36.296) 36.296 0.766 ( 0.000 0.000 36.296) 36.296 1.345 ( -0.000 0.000 63.975) 63.975 2.126 ( 0.000 0.000 -27.081) 27.081 2.126 ( 0.000 0.000 -27.081) 27.081 3.331 ( 0.000 0.000 16.335) 16.335 3.331 ( -0.000 0.000 16.335) 16.335 3.796 ( 0.000 0.000 -51.495) 51.495 3.834 ( -0.000 0.000 -6.428) 6.428 3.834 ( 0.000 0.000 -6.428) 6.428 5.874 ( 0.000 -0.000 34.069) 34.069 6.896 ( 0.000 0.000 -13.001) 13.001 10.984 ( -0.000 0.000 0.250) 0.250 10.984 ( 0.000 0.000 0.250) 0.250 11.000 ( -0.000 0.000 -0.359) 0.359 11.000 ( -0.000 0.000 -0.359) 0.359 11.143 ( 0.000 0.000 0.623) 0.623 11.143 ( 0.000 -0.000 0.623) 0.623 11.173 ( 0.000 0.000 -0.514) 0.514 11.173 ( -0.000 0.000 -0.514) 0.514 12.192 ( 0.000 -0.000 1.157) 1.157 12.259 ( 0.000 0.000 -1.390) 1.390 15.882 ( 0.000 0.000 0.137) 0.137 15.882 ( -0.000 0.000 0.137) 0.137 15.889 ( -0.000 0.000 -0.136) 0.136 15.889 ( -0.000 0.000 -0.136) 0.136 18.498 ( 0.000 0.000 0.482) 0.482 18.550 ( 0.000 0.000 -1.832) 1.832 19.095 ( 0.000 -0.000 6.300) 6.300 19.380 ( 0.000 0.000 -4.816) 4.816 ======================= Grid point 308 (35/99) ======================= q-point: ( 0.06 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 17.271 9.971 23.988) 31.195 0.981 ( 16.110 9.301 28.081) 33.684 1.939 ( 38.832 22.420 45.655) 63.992 2.207 ( 6.731 3.886 -25.984) 27.122 2.218 ( 7.396 4.270 -29.046) 30.275 3.383 ( 4.314 2.491 16.048) 16.803 3.506 ( 12.869 7.430 13.947) 20.380 3.876 ( 3.546 2.047 -6.312) 7.524 3.988 ( 16.756 9.674 -39.727) 44.188 4.077 ( 19.966 11.527 -8.454) 24.556 5.896 ( 2.155 1.244 29.704) 29.808 6.464 ( -24.493 -14.141 18.674) 33.891 9.641 ( -42.205 -24.367 34.579) 59.756 10.407 ( -41.753 -24.106 -6.610) 48.664 10.830 ( -8.402 -4.851 0.767) 9.732 10.872 ( -6.934 -4.004 -0.845) 8.052 11.055 ( 4.903 2.831 1.508) 5.859 11.129 ( 6.718 3.878 -1.344) 7.872 11.307 ( 9.206 5.315 0.509) 10.642 11.331 ( 9.554 5.516 -0.429) 11.040 12.899 ( 35.758 20.645 3.793) 41.464 13.481 ( 35.706 20.615 -30.368) 51.207 15.538 ( -25.039 -14.457 0.942) 28.928 15.667 ( -11.364 -6.561 -8.276) 15.514 15.884 ( 0.439 0.254 0.410) 0.652 15.906 ( 1.243 0.718 -0.411) 1.493 18.640 ( -9.698 -5.599 15.663) 19.254 18.734 ( 16.178 9.340 0.883) 18.701 18.990 ( 6.220 3.591 -0.910) 7.239 19.268 ( -9.061 -5.232 -5.701) 11.916 ======================= Grid point 309 (36/99) ======================= q-point: ( 0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.432 ( 21.005 12.127 18.889) 30.742 1.436 ( 24.510 14.151 8.411) 29.525 2.429 ( 11.752 6.785 -23.246) 26.917 2.443 ( 11.356 6.556 -31.399) 34.027 2.936 ( 43.758 25.264 29.248) 58.382 3.530 ( 8.033 4.638 15.059) 17.686 3.819 ( 12.015 6.937 12.868) 18.922 3.995 ( 6.363 3.674 -5.933) 9.444 4.591 ( 33.070 19.093 -19.701) 42.969 4.715 ( 32.669 18.861 -10.237) 39.087 6.004 ( 7.584 4.379 17.719) 19.765 6.050 ( -10.317 -5.957 19.718) 23.037 9.069 ( -14.818 -8.555 7.262) 18.588 9.486 ( -33.795 -19.511 -7.681) 39.771 10.639 ( -7.654 -4.419 1.496) 8.963 10.721 ( -5.702 -3.292 -1.653) 6.789 11.201 ( 6.852 3.956 2.925) 8.435 11.355 ( 11.717 6.765 -2.935) 13.844 11.525 ( 9.092 5.249 0.993) 10.545 11.573 ( 10.711 6.184 -0.831) 12.396 13.650 ( 26.578 15.345 3.625) 30.903 13.925 ( 8.144 4.702 -6.976) 11.709 14.894 ( -26.660 -15.392 5.460) 31.264 15.480 ( -4.768 -2.753 -24.262) 24.879 15.905 ( 1.386 0.800 0.758) 1.771 15.946 ( 2.108 1.217 -0.760) 2.550 18.229 ( -19.785 -11.423 25.435) 34.189 18.956 ( -13.004 -7.508 -8.701) 17.355 19.126 ( 11.457 6.615 1.739) 13.344 19.235 ( 9.696 5.598 -2.847) 11.553 ======================= Grid point 310 (37/99) ======================= q-point: ( 0.18 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.939 ( 21.602 12.472 13.677) 28.448 1.961 ( 19.072 11.011 7.342) 23.214 2.732 ( 12.657 7.308 -29.359) 32.796 2.741 ( 14.248 8.226 -19.843) 25.776 3.749 ( 10.244 5.914 13.433) 17.899 3.943 ( 40.280 23.255 12.862) 48.257 4.034 ( 6.464 3.732 20.690) 21.995 4.169 ( 8.294 4.789 -5.385) 10.987 5.435 ( 33.960 19.607 -9.621) 40.377 5.539 ( 35.495 20.493 -13.174) 43.052 5.975 ( 7.588 4.381 16.564) 18.738 6.295 ( 17.114 9.881 4.603) 20.290 8.682 ( -20.086 -11.597 2.573) 23.336 8.945 ( -11.205 -6.469 -7.132) 14.774 10.473 ( -6.376 -3.681 2.365) 7.733 10.606 ( -4.052 -2.339 -2.725) 5.414 11.347 ( 4.956 2.861 5.505) 7.941 11.654 ( 13.177 7.607 -6.187) 16.425 11.729 ( 8.090 4.671 2.104) 9.576 11.829 ( 10.945 6.319 -1.747) 12.758 13.995 ( -3.089 -1.783 0.531) 3.606 14.074 ( 5.687 3.283 -3.690) 7.532 14.444 ( -4.419 -2.552 15.079) 15.919 15.419 ( -0.728 -0.420 -28.822) 28.834 15.951 ( 2.494 1.440 1.029) 3.058 16.005 ( 2.929 1.691 -1.021) 3.533 17.762 ( -19.536 -11.279 26.250) 34.611 18.574 ( -17.574 -10.146 -9.855) 22.559 19.347 ( 5.931 3.424 1.068) 6.932 19.408 ( 4.883 2.819 -1.268) 5.779 ======================= Grid point 311 (38/99) ======================= q-point: ( 0.24 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.310 ( 10.379 5.992 9.871) 15.527 2.436 ( 20.328 11.736 10.435) 25.688 3.004 ( 9.306 5.373 -24.030) 26.323 3.081 ( 14.255 8.230 -16.458) 23.277 3.996 ( 10.400 6.004 11.907) 16.911 4.140 ( 4.559 2.632 24.666) 25.222 4.381 ( 9.634 5.562 -5.072) 12.227 4.797 ( 30.168 17.418 -9.107) 36.006 5.873 ( 12.381 7.148 12.742) 19.151 6.405 ( 35.568 20.535 -12.093) 42.814 6.593 ( 35.449 20.466 2.315) 40.998 6.808 ( 26.825 15.487 -0.648) 30.981 8.264 ( -14.216 -8.208 9.353) 18.893 8.781 ( -4.386 -2.532 -10.336) 11.510 10.338 ( -5.130 -2.962 3.281) 6.772 10.529 ( -2.541 -1.467 -4.069) 5.016 11.423 ( 1.594 0.920 8.666) 8.859 11.902 ( 6.614 3.819 3.850) 8.553 11.954 ( 11.845 6.839 -11.935) 18.153 12.083 ( 10.484 6.053 -3.090) 12.494 13.735 ( -13.339 -7.701 9.696) 18.200 14.132 ( 3.085 1.781 -6.912) 7.776 14.586 ( 7.900 4.561 11.024) 14.309 15.436 ( 1.994 1.151 -27.417) 27.513 16.023 ( 3.602 2.079 1.138) 4.312 16.082 ( 3.596 2.076 -1.111) 4.298 17.319 ( -17.857 -10.310 26.795) 33.810 18.153 ( -17.832 -10.295 -10.306) 23.026 19.417 ( 0.362 0.209 0.809) 0.911 19.462 ( -0.183 -0.105 -0.909) 0.934 ======================= Grid point 312 (39/99) ======================= q-point: ( 0.29 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.459 ( 2.669 1.541 11.393) 11.802 2.883 ( 17.292 9.983 7.975) 21.501 3.126 ( 0.886 0.512 -17.560) 17.590 3.397 ( 12.271 7.085 -13.609) 19.647 4.227 ( 9.065 5.234 11.487) 15.541 4.315 ( 10.838 6.258 21.669) 25.023 4.619 ( 10.349 5.975 -5.433) 13.127 5.314 ( 14.294 8.253 -23.554) 28.762 6.275 ( 21.114 12.190 22.465) 33.153 7.077 ( 20.912 12.073 -13.583) 27.705 7.402 ( 33.178 19.156 2.866) 38.418 7.543 ( 30.459 17.586 -3.656) 35.361 8.039 ( -2.697 -1.557 16.009) 16.309 8.724 ( -0.268 -0.155 -12.266) 12.270 10.229 ( -4.140 -2.390 4.165) 6.340 10.484 ( -1.414 -0.817 -5.700) 5.929 11.437 ( 0.040 0.023 11.190) 11.190 12.039 ( 4.927 2.845 6.127) 8.361 12.194 ( 8.193 4.730 -20.113) 22.227 12.318 ( 9.297 5.368 -4.669) 11.707 13.474 ( -8.350 -4.821 18.908) 21.224 14.217 ( 3.449 1.991 -13.598) 14.169 14.732 ( 4.989 2.880 11.941) 13.258 15.498 ( 2.780 1.605 -25.610) 25.810 16.118 ( 4.346 2.509 1.043) 5.125 16.172 ( 3.899 2.251 -0.997) 4.611 16.935 ( -14.437 -8.335 26.991) 31.724 17.746 ( -16.517 -9.536 -9.971) 21.521 19.374 ( -3.812 -2.201 0.729) 4.462 19.416 ( -3.238 -1.870 -0.865) 3.838 ======================= Grid point 313 (40/99) ======================= q-point: ( 0.35 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.462 ( -1.772 -1.023 11.567) 11.746 3.080 ( -3.767 -2.175 -13.267) 13.962 3.237 ( 12.566 7.255 5.985) 15.696 3.650 ( 9.053 5.227 -11.741) 15.721 4.421 ( 7.398 4.271 12.341) 15.009 4.622 ( 13.964 8.062 16.888) 23.349 4.858 ( 9.613 5.550 -6.281) 12.754 5.551 ( 7.257 4.190 -19.340) 21.077 6.757 ( 17.585 10.153 11.838) 23.505 7.409 ( 7.426 4.287 -11.245) 14.142 7.842 ( 2.451 1.415 14.206) 14.485 8.121 ( 26.949 15.559 2.000) 31.182 8.436 ( 27.880 16.096 1.894) 32.248 8.785 ( 5.750 3.320 -11.179) 13.002 10.141 ( -3.309 -1.910 4.948) 6.252 10.459 ( -0.736 -0.425 -7.525) 7.573 11.435 ( -0.206 -0.119 12.836) 12.838 12.135 ( 3.286 1.897 8.638) 9.435 12.324 ( 2.632 1.520 -25.586) 25.766 12.515 ( 7.364 4.252 -6.209) 10.529 13.357 ( -1.391 -0.803 24.420) 24.472 14.264 ( 0.140 0.081 -16.888) 16.889 14.851 ( 5.466 3.156 12.187) 13.725 15.545 ( 0.881 0.509 -23.295) 23.317 16.222 ( 4.294 2.479 0.780) 5.019 16.261 ( 3.593 2.074 -0.728) 4.212 16.655 ( -9.050 -5.225 25.273) 27.348 17.385 ( -13.847 -7.995 -8.858) 18.279 19.255 ( -5.821 -3.361 1.264) 6.839 19.325 ( -4.303 -2.484 -1.381) 5.157 ======================= Grid point 314 (41/99) ======================= q-point: ( 0.41 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.403 ( -2.751 -1.588 11.318) 11.756 2.987 ( -3.568 -2.060 -11.666) 12.372 3.469 ( 7.134 4.119 4.663) 9.466 3.820 ( 5.428 3.134 -10.905) 12.578 4.573 ( 5.269 3.042 13.567) 14.869 4.920 ( 10.439 6.027 13.445) 18.057 5.056 ( 6.908 3.988 -7.019) 10.625 5.694 ( 5.194 2.999 -14.813) 15.981 7.051 ( 7.623 4.401 -0.832) 8.842 7.472 ( -0.926 -0.534 -9.911) 9.968 7.931 ( 4.914 2.837 22.362) 23.070 8.635 ( 15.987 9.230 -4.265) 18.947 8.984 ( 11.163 6.445 -3.503) 13.357 9.017 ( 19.241 11.109 -0.860) 22.234 10.075 ( -2.290 -1.322 5.554) 6.152 10.446 ( -0.373 -0.215 -9.224) 9.234 11.419 ( -1.340 -0.774 14.727) 14.808 12.195 ( 1.842 1.064 10.864) 11.070 12.334 ( -0.994 -0.574 -22.358) 22.387 12.659 ( 4.750 2.742 -7.419) 9.226 13.396 ( 3.862 2.229 19.881) 20.374 14.227 ( -2.827 -1.632 -14.759) 15.116 14.985 ( 5.430 3.135 8.742) 10.758 15.534 ( -1.653 -0.955 -18.455) 18.553 16.312 ( 3.210 1.853 0.461) 3.735 16.335 ( 2.542 1.468 -0.414) 2.964 16.511 ( -3.342 -1.929 20.261) 20.625 17.105 ( -9.685 -5.591 -7.131) 13.263 19.122 ( -4.977 -2.873 1.947) 6.068 19.226 ( -3.719 -2.147 -1.989) 4.732 ======================= Grid point 315 (42/99) ======================= q-point: ( 0.47 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.353 ( -1.216 -0.702 11.172) 11.260 2.927 ( -1.369 -0.791 -11.063) 11.175 3.578 ( 2.224 1.284 4.102) 4.840 3.905 ( 1.803 1.041 -10.697) 10.898 4.660 ( 1.972 1.138 14.314) 14.494 5.087 ( 3.557 2.054 11.850) 12.541 5.170 ( 2.526 1.459 -7.384) 7.939 5.790 ( 2.447 1.413 -13.948) 14.232 7.162 ( 2.501 1.444 -6.574) 7.180 7.415 ( -2.555 -1.475 -9.896) 10.326 8.034 ( 2.766 1.597 25.968) 26.164 8.873 ( 4.714 2.722 -11.291) 12.535 9.205 ( 5.908 3.411 3.866) 7.842 9.336 ( 6.977 4.028 -0.845) 8.100 10.037 ( -0.840 -0.485 5.892) 5.972 10.441 ( -0.121 -0.070 -10.280) 10.281 11.382 ( -1.256 -0.725 16.936) 16.998 12.223 ( 0.590 0.340 12.190) 12.209 12.310 ( -0.653 -0.377 -18.216) 18.231 12.735 ( 1.644 0.949 -8.080) 8.300 13.487 ( 2.732 1.577 13.276) 13.645 14.161 ( -1.987 -1.147 -11.795) 12.016 15.084 ( 2.483 1.434 5.647) 6.333 15.491 ( -1.387 -0.801 -13.857) 13.949 16.366 ( 1.236 0.714 0.217) 1.444 16.376 ( 0.877 0.506 -0.176) 1.028 16.474 ( -0.396 -0.229 15.417) 15.424 16.943 ( -3.666 -2.116 -5.567) 6.993 19.037 ( -1.950 -1.126 2.380) 3.277 19.163 ( -1.474 -0.851 -2.354) 2.905 ======================= Grid point 325 (43/99) ======================= q-point: ( 0.06 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.262 ( 13.655 23.651 9.665) 28.970 1.339 ( 13.133 22.748 19.824) 32.908 2.363 ( 5.684 9.845 -31.178) 33.186 2.375 ( 6.971 12.074 -22.754) 26.686 2.640 ( 23.817 41.252 33.552) 58.264 3.511 ( 5.620 9.734 15.019) 18.759 3.728 ( 7.298 12.640 13.014) 19.555 3.959 ( 3.719 6.442 -7.311) 10.429 4.411 ( 17.144 29.695 -26.600) 43.397 4.488 ( 16.454 28.499 -7.010) 33.647 5.960 ( 3.276 5.674 21.413) 22.393 6.126 ( -8.209 -14.219 21.410) 26.980 9.170 ( -10.050 -17.408 11.956) 23.388 9.689 ( -22.328 -38.673 -7.692) 45.313 10.814 ( -1.435 -2.486 1.631) 3.301 10.908 ( 0.157 0.271 -1.998) 2.023 10.978 ( -0.336 -0.581 2.238) 2.337 11.085 ( 1.175 2.035 -1.881) 3.010 11.529 ( 6.818 11.810 0.818) 13.661 11.573 ( 7.821 13.546 -0.850) 15.664 13.473 ( 17.257 29.889 4.284) 34.778 13.859 ( 6.933 12.008 -11.662) 18.118 15.066 ( -16.060 -27.817 3.763) 32.340 15.512 ( -3.838 -6.648 -20.917) 22.281 15.902 ( 0.618 1.071 0.569) 1.361 15.931 ( 1.244 2.155 -0.558) 2.550 18.358 ( -10.964 -18.990 24.618) 32.968 18.994 ( 3.961 6.861 -3.425) 8.631 19.089 ( -3.107 -5.382 -2.923) 6.867 19.165 ( 6.026 10.437 -3.444) 12.534 ======================= Grid point 326 (44/99) ======================= q-point: ( 0.12 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.756 ( 16.059 18.542 5.531) 25.145 1.838 ( 15.635 22.828 12.474) 30.351 2.600 ( 8.950 10.825 -28.819) 32.060 2.676 ( 10.621 14.795 -20.412) 27.357 3.474 ( 27.158 22.659 20.272) 40.767 3.800 ( 11.730 23.963 13.348) 29.833 3.961 ( 6.900 6.172 18.351) 20.554 4.127 ( 5.869 9.340 -5.768) 12.448 5.132 ( 26.744 31.908 -13.668) 43.820 5.196 ( 29.108 27.458 -11.391) 41.605 5.951 ( -1.198 -1.678 16.798) 16.924 6.160 ( 10.339 11.240 8.577) 17.516 8.870 ( -13.760 -11.212 0.113) 17.750 9.001 ( -13.008 -23.772 -4.489) 27.468 10.674 ( -13.301 6.570 2.578) 15.057 10.820 ( -12.775 10.873 -3.096) 17.059 11.094 ( 15.008 -8.857 4.037) 17.888 11.296 ( 20.498 -6.060 -3.687) 21.691 11.738 ( 3.516 10.658 1.867) 11.377 11.841 ( 6.264 14.324 -2.089) 15.773 13.985 ( 9.365 11.439 -0.759) 14.803 13.992 ( 4.389 4.164 -0.704) 6.091 14.543 ( -13.439 -15.325 11.297) 23.305 15.417 ( -1.406 -3.101 -27.987) 28.194 15.932 ( 1.335 1.455 1.346) 2.390 15.989 ( 2.057 3.243 -1.035) 3.977 17.942 ( -15.164 -15.875 25.413) 33.583 18.719 ( -12.841 -14.712 -9.389) 21.668 19.289 ( 6.341 7.604 0.968) 9.948 19.347 ( 5.339 4.679 -1.302) 7.218 ======================= Grid point 327 (45/99) ======================= q-point: ( 0.18 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.171 ( 12.758 10.783 6.980) 18.104 2.325 ( 13.986 21.400 9.394) 27.236 2.880 ( 9.688 10.104 -23.742) 27.561 3.027 ( 10.307 16.731 -17.332) 26.203 3.913 ( 10.012 11.222 13.235) 20.034 4.091 ( 4.514 2.450 21.992) 22.583 4.344 ( 6.337 12.378 -3.930) 14.450 4.491 ( 26.919 26.709 0.610) 37.926 5.749 ( 11.953 9.956 2.305) 15.726 6.031 ( 32.968 27.504 -12.245) 44.647 6.245 ( 27.185 22.653 7.713) 36.217 6.562 ( 19.041 16.117 0.192) 24.947 8.416 ( -15.280 -13.802 5.539) 21.322 8.771 ( -2.286 -9.555 -7.710) 12.489 10.516 ( -12.233 7.051 3.506) 14.548 10.720 ( -11.678 12.037 -4.377) 17.333 11.264 ( 12.545 -7.160 6.861) 15.992 11.621 ( 21.531 -4.447 -6.657) 22.971 11.869 ( 2.420 5.273 3.718) 6.891 12.081 ( 5.352 12.255 -4.699) 14.174 13.895 ( -11.744 -6.252 4.379) 14.007 14.083 ( 2.477 -1.572 -3.651) 4.683 14.514 ( 7.169 7.706 11.514) 15.599 15.394 ( 1.640 -1.977 -27.441) 27.561 15.980 ( 2.670 1.095 2.446) 3.783 16.068 ( 2.319 4.573 -1.483) 5.338 17.518 ( -16.267 -12.051 25.122) 32.263 18.321 ( -14.985 -14.275 -10.020) 22.994 19.403 ( 1.736 1.597 0.699) 2.460 19.441 ( 2.200 0.231 -0.751) 2.336 ======================= Grid point 328 (46/99) ======================= q-point: ( 0.24 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.402 ( 5.587 2.943 10.284) 12.069 2.765 ( 12.819 16.901 5.603) 21.940 3.107 ( 4.455 8.331 -17.148) 19.578 3.363 ( 7.652 17.305 -13.905) 23.481 4.143 ( 7.565 6.438 16.719) 19.448 4.258 ( 6.776 11.481 15.581) 20.506 4.584 ( 5.827 13.897 -3.726) 15.523 5.120 ( 19.098 13.347 -19.793) 30.572 6.071 ( 16.013 12.665 21.215) 29.443 6.820 ( 25.750 19.266 -13.736) 34.971 7.043 ( 31.100 23.300 2.054) 38.914 7.178 ( 30.299 20.067 -1.753) 36.383 8.096 ( -8.240 -7.828 12.391) 16.814 8.670 ( 0.931 -7.763 -10.302) 12.933 10.385 ( -10.661 6.771 4.457) 13.393 10.653 ( -10.086 12.362 -5.965) 17.032 11.375 ( 6.215 -3.575 10.011) 12.314 11.895 ( 9.678 -4.689 -2.775) 11.106 11.999 ( 13.895 0.662 -2.453) 14.125 12.276 ( 4.803 8.344 -8.772) 13.024 13.627 ( -11.932 -2.008 12.734) 17.566 14.154 ( 5.434 0.270 -9.003) 10.519 14.689 ( 4.326 5.166 9.872) 11.952 15.426 ( 4.037 -2.315 -24.750) 25.184 16.047 ( 4.221 -0.019 3.701) 5.614 16.162 ( 2.263 5.710 -1.813) 6.404 17.137 ( -15.458 -6.758 23.992) 29.330 17.913 ( -15.099 -12.894 -9.864) 22.171 19.398 ( -1.729 -2.288 0.587) 2.927 19.431 ( -1.356 -2.891 -0.678) 3.264 ======================= Grid point 329 (47/99) ======================= q-point: ( 0.29 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.451 ( 0.509 -2.508 11.533) 11.814 3.028 ( 4.416 -1.284 -7.401) 8.714 3.274 ( 2.373 19.454 -0.942) 19.621 3.645 ( 4.774 16.219 -11.078) 20.213 4.376 ( 8.804 9.253 12.155) 17.631 4.515 ( 7.795 13.380 15.077) 21.613 4.829 ( 5.487 14.216 -4.405) 15.862 5.459 ( 9.748 6.565 -22.368) 25.268 6.544 ( 19.353 13.400 19.125) 30.329 7.302 ( 12.595 9.786 -12.645) 20.354 7.787 ( 8.393 4.119 4.996) 10.600 7.796 ( 28.817 18.871 2.392) 34.529 8.108 ( 21.665 10.163 8.748) 25.479 8.660 ( 6.307 -5.647 -11.069) 13.935 10.275 ( -9.188 6.061 5.398) 12.260 10.612 ( -8.871 12.269 -7.794) 17.029 11.421 ( 1.832 -0.643 11.984) 12.140 11.952 ( 7.421 -10.181 3.415) 13.053 12.277 ( 12.733 3.071 -12.532) 18.127 12.422 ( 4.613 4.066 -11.814) 13.319 13.451 ( -7.944 2.540 20.704) 22.321 14.250 ( 3.498 1.434 -15.228) 15.690 14.791 ( 3.759 2.534 12.072) 12.895 15.468 ( 4.189 -4.839 -21.465) 22.399 16.124 ( 5.413 -1.813 4.966) 7.566 16.260 ( 1.746 6.331 -2.015) 6.870 16.852 ( -12.914 0.778 20.605) 24.329 17.535 ( -13.701 -10.800 -8.819) 19.548 19.304 ( -4.398 -4.630 0.869) 6.445 19.353 ( -2.946 -4.281 -0.992) 5.291 ======================= Grid point 330 (48/99) ======================= q-point: ( 0.35 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.399 ( -1.136 -5.278 11.606) 12.800 2.993 ( -1.460 -5.007 -11.291) 12.438 3.524 ( 1.138 19.511 3.781) 19.907 3.856 ( 1.372 14.308 -9.538) 17.251 4.594 ( 2.928 12.398 10.418) 16.456 4.798 ( 10.033 9.093 13.133) 18.863 5.059 ( 3.923 13.763 -4.645) 15.047 5.653 ( 5.541 6.440 -16.913) 18.926 6.940 ( 11.950 7.600 6.181) 15.452 7.470 ( 1.137 1.513 -9.953) 10.131 7.858 ( 4.671 0.125 18.270) 18.858 8.405 ( 21.317 11.676 -0.875) 24.321 8.718 ( 25.759 10.929 -0.453) 27.985 8.794 ( 13.252 -1.749 -6.812) 15.002 10.185 ( -7.552 5.295 6.245) 11.139 10.587 ( -7.984 11.895 -9.651) 17.274 11.435 ( -0.328 0.700 12.985) 13.008 11.957 ( 7.747 -14.994 4.221) 17.397 12.467 ( 1.016 8.795 -18.717) 20.705 12.541 ( 8.072 -1.551 -7.657) 11.234 13.406 ( -1.553 4.951 23.043) 23.620 14.282 ( -1.925 1.866 -16.614) 16.829 14.896 ( 6.194 0.903 11.328) 12.942 15.461 ( 2.816 -8.764 -15.945) 18.411 16.197 ( 5.656 -3.282 5.297) 8.415 16.347 ( 0.673 6.142 -2.224) 6.567 16.703 ( -9.561 8.482 14.487) 19.320 17.220 ( -10.863 -7.870 -6.814) 15.045 19.169 ( -4.753 -4.887 1.502) 6.981 19.251 ( -3.054 -4.646 -1.596) 5.784 ======================= Grid point 331 (49/99) ======================= q-point: ( 0.41 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.328 ( 0.026 -5.689 11.526) 12.853 2.922 ( -0.920 -3.854 -11.420) 12.088 3.688 ( -3.576 16.638 3.792) 17.435 3.983 ( -2.246 12.170 -8.974) 15.287 4.732 ( -1.712 12.474 11.574) 17.102 5.011 ( 6.191 3.436 9.210) 11.617 5.233 ( 0.120 12.423 -3.487) 12.904 5.796 ( 2.379 7.295 -14.725) 16.604 7.126 ( 4.302 3.105 -3.499) 6.355 7.435 ( -2.714 -3.079 -9.239) 10.110 7.963 ( 5.862 0.068 24.080) 24.784 8.755 ( 10.813 1.810 -9.899) 14.771 9.043 ( 13.701 0.180 2.884) 14.002 9.170 ( 15.716 3.505 -0.981) 16.132 10.120 ( -5.541 5.012 6.880) 10.156 10.572 ( -7.261 11.567 -11.110) 17.605 11.421 ( -2.408 1.688 14.408) 14.705 11.932 ( 8.897 -17.902 4.447) 20.480 12.526 ( -4.575 10.863 -13.752) 18.113 12.647 ( 6.278 -3.628 -7.851) 10.687 13.472 ( 2.058 4.635 17.669) 18.382 14.238 ( -4.790 2.777 -13.777) 14.848 15.013 ( 6.050 -0.419 7.450) 9.606 15.402 ( 2.801 -11.306 -9.768) 15.201 16.255 ( 4.700 -3.569 3.773) 7.005 16.404 ( -0.735 4.943 -2.643) 5.654 16.664 ( -7.595 12.334 9.358) 17.245 17.003 ( -6.454 -3.916 -4.235) 8.655 19.055 ( -2.760 -3.584 2.042) 4.963 19.165 ( -1.478 -3.859 -2.078) 4.626 ======================= Grid point 332 (50/99) ======================= q-point: ( 0.47 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.297 ( 2.625 -4.547 11.518) 12.658 2.893 ( 1.327 -2.298 -11.392) 11.697 3.740 ( -8.119 14.062 3.721) 16.659 4.026 ( -5.809 10.061 -8.868) 14.615 4.782 ( -6.123 10.606 12.102) 17.218 5.083 ( 0.515 -0.892 7.688) 7.757 5.300 ( -5.511 9.545 -2.746) 11.359 5.860 ( -3.089 5.351 -14.896) 16.127 7.184 ( -0.338 0.586 -6.654) 6.688 7.376 ( 1.097 -1.900 -8.306) 8.591 8.022 ( 1.596 -2.765 25.460) 25.659 8.856 ( 2.565 -4.442 -12.451) 13.466 9.180 ( 3.097 -5.364 5.465) 8.260 9.328 ( 2.675 -4.633 -0.863) 5.419 10.096 ( -3.284 5.687 7.139) 9.700 10.566 ( -6.696 11.598 -11.673) 17.765 11.404 ( -1.840 3.187 15.433) 15.866 11.918 ( 10.554 -18.280 4.511) 21.585 12.540 ( -6.475 11.215 -10.916) 16.937 12.684 ( 3.222 -5.581 -8.115) 10.363 13.523 ( -1.053 1.824 14.131) 14.287 14.203 ( -2.835 4.910 -12.008) 13.280 15.072 ( 1.523 -2.638 5.320) 6.131 15.361 ( 6.211 -10.758 -6.979) 14.249 16.280 ( 2.499 -4.328 2.630) 5.648 16.422 ( -2.071 3.587 -2.963) 5.092 16.663 ( -7.476 12.949 7.682) 16.810 16.924 ( -0.276 0.478 -2.820) 2.873 19.011 ( 0.827 -1.433 2.250) 2.792 19.130 ( 1.313 -2.274 -2.257) 3.463 ======================= Grid point 344 (51/99) ======================= q-point: ( 0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.113 ( 8.836 15.304 5.488) 18.504 2.315 ( 13.086 22.666 4.963) 26.639 2.866 ( 8.417 14.578 -22.454) 28.063 3.018 ( 10.573 18.313 -15.369) 26.141 3.870 ( 10.566 18.300 13.064) 24.843 4.050 ( 1.673 2.897 22.237) 22.488 4.363 ( 7.634 13.222 -3.723) 15.715 4.407 ( 17.935 31.064 4.009) 36.093 5.683 ( 9.605 16.636 -2.838) 19.418 5.863 ( 21.335 36.954 -13.306) 44.697 6.123 ( 13.764 23.839 11.838) 29.965 6.474 ( 11.221 19.435 0.645) 22.451 8.493 ( -11.587 -20.070 3.135) 23.385 8.724 ( -4.738 -8.207 -5.456) 10.935 10.838 ( 2.173 3.763 3.675) 5.691 10.905 ( -1.107 -1.917 3.485) 4.128 11.107 ( 4.697 8.135 -2.793) 9.799 11.218 ( 2.590 4.485 -4.751) 7.029 11.884 ( 1.856 3.215 3.746) 5.274 12.098 ( 6.178 10.701 -4.393) 13.114 13.994 ( -0.391 -0.677 0.463) 0.909 14.027 ( -5.007 -8.673 -0.919) 10.056 14.491 ( 5.301 9.181 11.693) 15.783 15.365 ( -1.057 -1.832 -26.946) 27.028 15.961 ( 0.822 1.424 3.479) 3.848 16.075 ( 2.863 4.960 -1.834) 6.013 17.607 ( -9.480 -16.420 23.835) 30.457 18.382 ( -10.316 -17.868 -9.759) 22.823 19.399 ( 1.608 2.785 0.249) 3.226 19.413 ( 0.995 1.724 -0.254) 2.007 ======================= Grid point 345 (52/99) ======================= q-point: ( 0.18 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.348 ( 5.081 5.812 9.115) 11.945 2.725 ( 10.370 15.374 -1.966) 18.649 3.167 ( 6.250 18.262 -12.091) 22.776 3.406 ( 10.300 20.171 -13.172) 26.201 4.104 ( 3.021 4.565 20.420) 21.141 4.249 ( 10.897 16.177 9.144) 21.542 4.644 ( 6.651 16.334 -2.005) 17.750 4.973 ( 15.387 19.611 -13.707) 28.447 5.968 ( 10.852 13.587 17.008) 24.324 6.607 ( 23.418 27.674 -13.114) 38.552 6.806 ( 25.547 30.602 1.868) 39.908 6.947 ( 19.017 21.568 -0.821) 28.766 8.152 ( -8.672 -11.428 9.012) 16.942 8.579 ( -1.758 -9.074 -7.561) 11.942 10.710 ( -14.733 10.056 5.465) 18.656 10.999 ( -4.760 8.907 -4.801) 11.182 11.173 ( 5.718 4.868 5.792) 9.483 11.537 ( 23.000 -3.388 -7.418) 24.403 11.881 ( -0.373 -4.153 6.712) 7.901 12.279 ( 4.070 7.203 -8.756) 12.046 13.823 ( -10.378 0.075 5.553) 11.770 14.029 ( 6.190 -3.586 -2.533) 7.589 14.681 ( 4.333 7.679 7.174) 11.367 15.344 ( 1.303 -2.788 -22.910) 23.116 15.990 ( 1.768 -0.043 6.488) 6.725 16.186 ( 2.840 6.742 -2.933) 7.882 17.293 ( -10.494 -9.536 20.704) 25.094 18.007 ( -12.059 -16.076 -9.416) 22.192 19.401 ( -1.366 -1.955 0.276) 2.400 19.416 ( -0.486 -2.656 -0.286) 2.715 ======================= Grid point 346 (53/99) ======================= q-point: ( 0.24 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.413 ( 0.645 -2.203 11.513) 11.739 2.950 ( 4.425 1.867 -7.571) 8.966 3.468 ( 3.189 25.094 -2.658) 25.436 3.761 ( 5.348 21.266 -9.865) 24.045 4.283 ( 10.068 8.297 15.421) 20.200 4.585 ( 6.415 18.946 6.798) 21.127 4.920 ( 4.477 18.352 -1.818) 18.977 5.349 ( 11.244 9.949 -22.605) 27.137 6.375 ( 16.246 16.231 23.544) 32.889 7.179 ( 15.461 15.922 -13.312) 25.880 7.525 ( 24.562 23.063 1.800) 33.741 7.593 ( 24.545 19.688 -1.928) 31.524 7.968 ( -0.565 -3.594 13.022) 13.520 8.488 ( 2.943 -9.654 -8.672) 13.307 10.559 ( -13.038 8.343 6.913) 16.952 10.965 ( -11.848 16.184 -9.364) 22.136 11.347 ( 7.101 2.852 10.727) 13.177 11.737 ( 3.818 -10.808 1.861) 11.613 11.977 ( 19.151 -2.045 -3.051) 19.500 12.400 ( 3.505 4.289 -14.842) 15.842 13.663 ( -10.714 5.034 12.153) 16.965 14.140 ( 8.748 -1.823 -7.572) 11.713 14.786 ( 1.079 4.190 7.713) 8.844 15.342 ( 2.832 -5.850 -17.390) 18.565 16.025 ( 3.297 -1.713 8.533) 9.307 16.307 ( 2.044 8.147 -4.247) 9.412 17.060 ( -9.482 -0.744 15.660) 18.322 17.641 ( -12.025 -13.455 -7.998) 19.739 19.320 ( -3.348 -5.207 0.497) 6.210 19.349 ( -2.242 -5.074 -0.580) 5.577 ======================= Grid point 347 (54/99) ======================= q-point: ( 0.29 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.353 ( -1.271 -7.049 12.332) 14.261 2.957 ( -0.390 -4.457 -10.172) 11.112 3.772 ( -0.121 27.404 1.300) 27.435 4.024 ( 0.633 20.026 -6.396) 21.032 4.587 ( 11.557 10.822 9.834) 18.639 4.854 ( 1.693 19.388 7.133) 20.728 5.175 ( 2.670 19.052 -2.666) 19.422 5.613 ( 8.197 9.131 -19.211) 22.795 6.799 ( 14.121 11.223 16.129) 24.197 7.470 ( 3.803 6.537 -11.324) 13.617 7.793 ( 1.187 -1.218 13.116) 13.226 8.152 ( 21.844 15.273 0.232) 26.655 8.363 ( 26.436 12.460 0.717) 29.234 8.519 ( 11.459 -7.418 -7.227) 15.446 10.421 ( -11.078 6.469 8.310) 15.285 10.924 ( -11.816 16.733 -11.676) 23.579 11.451 ( 0.638 4.162 11.319) 12.077 11.677 ( 5.851 -15.189 5.876) 17.305 12.282 ( 15.607 -2.602 -6.772) 17.210 12.512 ( 4.173 5.447 -20.270) 21.400 13.555 ( -7.942 6.818 19.257) 21.918 14.269 ( 6.027 -0.063 -13.392) 14.686 14.829 ( 1.456 1.176 10.667) 10.830 15.308 ( 2.401 -10.186 -10.112) 14.552 16.076 ( 4.699 -2.116 7.241) 8.888 16.416 ( 0.525 8.362 -5.973) 10.289 16.946 ( -7.619 7.453 9.918) 14.559 17.320 ( -10.447 -9.733 -5.031) 15.139 19.191 ( -4.201 -6.287 0.948) 7.621 19.244 ( -2.683 -6.280 -1.075) 6.913 ======================= Grid point 348 (55/99) ======================= q-point: ( 0.35 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.251 ( -0.297 -8.911 12.727) 15.540 2.891 ( -0.896 -4.903 -11.596) 12.622 4.000 ( -5.347 26.170 2.081) 26.792 4.193 ( -3.150 17.639 -4.818) 18.554 4.868 ( 6.736 11.324 7.439) 15.131 5.033 ( -2.429 16.582 7.868) 18.514 5.395 ( 0.014 18.645 -2.643) 18.832 5.833 ( 4.782 11.419 -16.166) 20.361 7.069 ( 7.040 5.135 4.407) 9.764 7.471 ( -4.514 -1.250 -8.182) 9.428 7.848 ( 5.788 -1.136 18.930) 19.828 8.542 ( 13.642 -0.594 -9.754) 16.781 8.762 ( 17.653 1.118 3.220) 17.979 8.879 ( 20.696 4.521 -0.851) 21.201 10.305 ( -8.456 5.087 9.493) 13.693 10.890 ( -11.120 16.501 -13.613) 24.109 11.478 ( 0.819 0.029 9.953) 9.987 11.624 ( 3.670 -12.491 6.928) 14.747 12.457 ( 9.594 -5.363 -7.230) 13.155 12.649 ( 1.946 8.471 -19.774) 21.600 13.531 ( -2.675 6.588 21.535) 22.679 14.330 ( -0.350 2.169 -15.886) 16.037 14.884 ( 5.458 -1.913 10.971) 12.402 15.224 ( 1.941 -13.191 -3.014) 13.670 16.144 ( 4.902 -1.671 3.617) 6.317 16.485 ( -1.396 6.280 -8.448) 10.619 16.925 ( -6.716 12.222 5.801) 15.104 17.087 ( -7.527 -4.168 -0.361) 8.611 19.061 ( -3.158 -5.600 1.405) 6.580 19.139 ( -1.616 -6.223 -1.544) 6.612 ======================= Grid point 349 (56/99) ======================= q-point: ( 0.41 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.180 ( 2.657 -8.443 13.039) 15.759 2.842 ( 0.685 -3.782 -12.269) 12.857 4.114 ( -10.691 24.057 2.063) 26.406 4.275 ( -6.540 15.224 -4.389) 17.141 5.044 ( 0.380 10.724 7.605) 13.152 5.100 ( -6.776 12.346 7.791) 16.095 5.533 ( -5.310 16.428 -1.976) 17.378 5.991 ( -1.270 11.468 -16.864) 20.433 7.182 ( 2.313 2.391 -2.649) 4.252 7.360 ( -3.161 -3.717 -5.768) 7.555 7.930 ( 4.833 -3.245 22.145) 22.898 8.692 ( 8.785 -7.877 -11.927) 16.777 9.017 ( 9.743 -2.614 5.552) 11.515 9.161 ( 10.533 -4.092 -0.806) 11.329 10.234 ( -5.139 5.109 10.250) 12.553 10.870 ( -10.125 16.479 -14.797) 24.352 11.501 ( 3.384 -2.268 8.824) 9.719 11.555 ( 1.705 -9.642 7.791) 12.513 12.533 ( 6.023 -6.617 -7.033) 11.381 12.726 ( -2.999 8.621 -16.042) 18.457 13.568 ( -0.721 4.542 18.730) 19.286 14.322 ( -3.441 4.540 -14.441) 15.524 14.971 ( 6.584 -3.507 6.964) 10.205 15.124 ( 3.566 -14.578 2.387) 15.197 16.201 ( 3.166 -1.972 0.799) 3.815 16.498 ( -2.006 3.068 -10.434) 11.059 16.937 ( -7.182 13.605 3.941) 15.881 16.974 ( -4.237 2.106 3.639) 5.969 18.979 ( -0.294 -3.778 1.684) 4.147 19.073 ( 0.877 -5.031 -1.821) 5.422 ======================= Grid point 362 (57/99) ======================= q-point: ( 0.18 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.394 ( -0.709 -1.228 11.584) 11.670 2.919 ( 2.362 4.091 -7.962) 9.258 3.588 ( 12.436 21.540 -3.296) 25.089 3.833 ( 11.989 20.765 -10.201) 26.057 4.230 ( 5.174 8.961 16.794) 19.726 4.623 ( 10.984 19.025 2.826) 22.149 4.986 ( 9.671 16.750 -0.459) 19.347 5.298 ( 7.685 13.311 -20.811) 25.872 6.313 ( 11.065 19.166 24.223) 32.810 7.115 ( 12.362 21.411 -13.497) 28.168 7.433 ( 14.716 25.488 0.730) 29.440 7.449 ( 17.998 31.173 -0.189) 35.996 7.967 ( -3.577 -6.195 10.647) 12.827 8.404 ( -4.546 -7.874 -7.138) 11.559 10.782 ( -2.409 -4.172 8.508) 9.777 11.110 ( 5.047 8.742 0.453) 10.104 11.441 ( 3.208 5.556 -5.665) 8.559 11.550 ( 6.971 12.074 -4.894) 14.776 11.736 ( -4.510 -7.812 10.361) 13.738 12.389 ( 2.439 4.225 -14.940) 15.717 13.875 ( 1.005 1.741 4.191) 4.648 13.959 ( -0.326 -0.564 0.622) 0.901 14.805 ( 2.435 4.218 5.097) 7.050 15.281 ( -1.994 -3.454 -15.656) 16.156 15.985 ( -0.084 -0.146 9.814) 9.816 16.333 ( 4.295 7.439 -5.327) 10.107 17.144 ( -2.784 -4.822 14.008) 15.074 17.679 ( -9.073 -15.715 -7.530) 19.647 19.323 ( -3.115 -5.396 0.305) 6.238 19.340 ( -2.712 -4.697 -0.358) 5.435 ======================= Grid point 363 (58/99) ======================= q-point: ( 0.24 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.314 ( -2.860 -7.099 13.112) 15.182 2.928 ( -0.834 -3.051 -9.502) 10.015 4.008 ( 6.782 26.146 -0.625) 27.018 4.201 ( 4.534 20.909 -5.583) 22.111 4.482 ( 11.440 10.895 12.159) 19.935 4.993 ( 7.507 20.454 -1.569) 21.844 5.311 ( 5.843 19.485 -0.325) 20.345 5.562 ( 8.697 11.508 -18.644) 23.573 6.697 ( 11.652 14.668 22.847) 29.545 7.461 ( 7.156 11.244 -10.828) 17.172 7.794 ( 0.503 2.148 6.084) 6.472 8.002 ( 13.479 19.951 0.830) 24.092 8.089 ( 19.882 15.854 1.785) 25.491 8.286 ( 3.260 -9.366 -5.622) 11.400 10.646 ( -8.709 -0.531 10.660) 13.775 11.234 ( -3.858 9.105 -10.945) 14.751 11.471 ( 1.399 -10.176 6.834) 12.338 11.570 ( -6.455 14.524 6.795) 17.285 11.934 ( 20.230 -2.110 -4.224) 20.774 12.485 ( 4.124 5.001 -20.629) 21.623 13.801 ( -10.825 7.801 9.952) 16.646 14.074 ( 11.806 -4.592 -1.494) 12.756 14.852 ( -0.561 2.116 5.157) 5.602 15.198 ( -1.018 -7.884 -6.955) 10.563 15.998 ( 2.189 -0.494 8.576) 8.865 16.476 ( 2.554 7.840 -8.989) 12.198 17.096 ( -2.329 3.825 7.872) 9.056 17.382 ( -8.436 -11.357 -3.413) 14.554 19.194 ( -3.974 -6.863 0.565) 7.951 19.228 ( -3.196 -6.643 -0.696) 7.405 ======================= Grid point 364 (59/99) ======================= q-point: ( 0.29 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.174 ( -2.370 -9.993 14.400) 17.687 2.861 ( -1.466 -4.702 -11.452) 12.466 4.336 ( -0.161 25.713 -0.590) 25.720 4.426 ( -1.447 18.951 -1.727) 19.084 4.806 ( 10.952 11.133 10.364) 18.743 5.289 ( 0.617 22.832 -1.760) 22.908 5.586 ( 2.054 20.739 -1.454) 20.891 5.845 ( 8.402 13.515 -15.652) 22.321 6.991 ( 8.344 7.419 16.024) 19.530 7.569 ( -4.033 3.382 -8.854) 10.300 7.772 ( 0.085 -0.682 10.883) 10.904 8.267 ( 12.038 -7.919 -8.832) 16.900 8.497 ( 16.615 8.723 3.343) 19.061 8.583 ( 18.714 8.826 -0.418) 20.695 10.487 ( -8.451 -0.208 12.279) 14.908 11.196 ( -3.889 -0.420 -9.928) 10.671 11.343 ( -4.476 -3.149 3.457) 6.474 11.679 ( -2.008 12.820 3.501) 13.441 12.204 ( 13.728 -3.522 -4.830) 14.974 12.653 ( 6.287 8.484 -20.866) 23.385 13.701 ( -8.477 6.920 17.494) 20.635 14.227 ( 10.085 -4.447 -6.283) 12.687 14.844 ( -1.302 0.431 6.928) 7.062 15.087 ( -0.544 -10.681 0.165) 10.696 16.053 ( 4.055 -0.097 4.333) 5.935 16.562 ( -0.635 4.431 -14.127) 14.819 17.124 ( -2.790 9.245 4.028) 10.463 17.172 ( -5.943 -3.349 3.431) 7.636 19.055 ( -3.498 -6.782 0.787) 7.671 19.103 ( -2.462 -7.361 -1.011) 7.827 ======================= Grid point 365 (60/99) ======================= q-point: ( 0.35 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.050 ( 0.629 -10.272 15.652) 18.732 2.798 ( -0.323 -4.113 -12.914) 13.557 4.517 ( -4.481 18.020 -0.956) 18.594 4.554 ( -6.895 21.122 -1.957) 22.305 5.058 ( 4.438 10.245 12.865) 17.034 5.470 ( -7.297 24.116 0.286) 25.197 5.796 ( -2.543 19.965 -1.867) 20.212 6.109 ( 4.002 14.833 -17.321) 23.153 7.149 ( 4.400 2.601 7.287) 8.901 7.434 ( -9.008 -1.898 -4.445) 10.223 7.811 ( 4.528 -2.299 14.017) 14.909 8.395 ( 12.814 -11.844 -9.370) 19.805 8.816 ( 11.982 2.136 3.381) 12.632 8.908 ( 13.424 -1.437 -0.394) 13.506 10.359 ( -5.635 0.263 13.318) 14.463 11.124 ( 3.348 -11.528 -2.576) 12.277 11.265 ( -6.845 7.026 -5.317) 11.157 11.732 ( -5.300 11.060 -3.234) 12.683 12.363 ( 7.466 -2.003 -1.814) 7.940 12.824 ( 1.820 8.878 -18.066) 20.212 13.655 ( -3.847 5.184 20.821) 21.799 14.326 ( 5.805 -3.841 -10.797) 12.846 14.836 ( 1.862 -2.051 8.786) 9.212 14.971 ( 0.026 -10.652 4.434) 11.538 16.127 ( 3.916 -0.048 0.488) 3.947 16.543 ( -2.216 -1.441 -16.238) 16.452 17.095 ( -4.424 5.608 8.040) 10.755 17.177 ( -4.280 11.754 2.130) 12.689 18.946 ( -1.390 -5.502 0.929) 5.751 19.004 ( -0.225 -6.830 -1.234) 6.945 ======================= Grid point 366 (61/99) ======================= q-point: ( 0.41 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.002 ( 4.916 -8.515 16.223) 18.970 2.773 ( 1.676 -2.902 -13.400) 13.813 4.565 ( -7.269 12.590 -0.449) 14.545 4.604 ( -12.320 21.339 -3.109) 24.835 5.152 ( -4.035 6.989 14.613) 16.694 5.528 ( -13.142 22.763 0.975) 26.303 5.879 ( -9.670 16.749 -1.673) 19.412 6.234 ( -6.428 11.133 -19.912) 23.701 7.216 ( -0.266 0.460 3.577) 3.616 7.310 ( 0.108 -0.187 -1.420) 1.437 7.844 ( 2.625 -4.547 15.214) 16.094 8.451 ( 8.786 -15.217 -9.381) 19.919 8.937 ( 2.919 -5.057 3.142) 6.630 9.020 ( 5.247 -9.088 -0.103) 10.495 10.308 ( -1.281 2.219 13.683) 13.921 11.093 ( 7.804 -13.517 -0.250) 15.610 11.240 ( -5.956 10.316 -8.223) 14.475 11.738 ( -6.277 10.872 -5.788) 13.823 12.420 ( 1.664 -2.883 -0.143) 3.332 12.885 ( -4.059 7.030 -16.132) 18.059 13.652 ( -2.163 3.746 20.647) 21.095 14.356 ( 2.088 -3.616 -12.463) 13.144 14.869 ( 3.936 -6.818 9.985) 12.715 14.888 ( 3.228 -5.592 5.223) 8.305 16.167 ( 0.822 -1.423 -1.187) 2.028 16.505 ( 1.069 -1.851 -15.342) 15.490 17.090 ( -4.898 8.483 8.566) 13.012 17.201 ( -6.647 11.512 1.555) 13.384 18.904 ( 2.024 -3.505 0.981) 4.165 18.966 ( 3.025 -5.240 -1.318) 6.193 ======================= Grid point 381 (62/99) ======================= q-point: ( 0.24 0.24 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.143 ( -5.274 -9.135 15.220) 18.518 2.850 ( -2.388 -4.136 -11.328) 12.293 4.475 ( 10.318 17.871 -1.379) 20.681 4.561 ( 7.456 12.914 -3.264) 15.265 4.751 ( 9.858 17.075 13.171) 23.711 5.404 ( 11.228 19.447 -7.695) 23.737 5.694 ( 10.026 17.366 0.365) 20.056 5.829 ( 8.404 14.556 -14.015) 21.884 6.951 ( 5.641 9.771 21.657) 24.420 7.616 ( 2.305 3.992 -4.767) 6.631 7.837 ( 1.160 2.008 -0.393) 2.352 8.050 ( -4.863 -8.423 -4.924) 10.902 8.386 ( 9.061 15.694 2.664) 18.317 8.456 ( 9.266 16.049 -0.351) 18.536 10.568 ( -3.436 -5.951 13.435) 15.091 11.136 ( -7.444 -12.893 5.449) 15.854 11.468 ( 3.048 5.280 -12.350) 13.773 11.880 ( 1.193 2.066 -12.403) 12.631 11.941 ( 8.081 13.996 10.071) 19.043 12.635 ( 5.697 9.868 -20.534) 23.483 13.940 ( -0.352 -0.609 8.635) 8.663 13.975 ( 0.685 1.187 6.327) 6.474 14.871 ( -0.116 -0.201 3.185) 3.193 15.034 ( -4.514 -7.818 0.716) 9.056 16.013 ( 1.139 1.973 4.920) 5.421 16.590 ( 1.310 2.269 -16.354) 16.563 17.198 ( 3.328 5.764 3.527) 7.533 17.210 ( -2.600 -4.504 4.884) 7.134 19.051 ( -4.012 -6.948 0.527) 8.040 19.086 ( -4.057 -7.027 -0.784) 8.152 ======================= Grid point 382 (63/99) ======================= q-point: ( 0.29 0.24 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.966 ( -3.080 -9.833 17.856) 20.616 2.772 ( -1.474 -3.828 -13.145) 13.770 4.704 ( -0.292 12.065 -0.203) 12.070 4.764 ( 3.247 10.126 -3.336) 11.145 5.135 ( 7.570 22.765 13.571) 27.563 5.758 ( 3.599 22.128 -5.481) 23.079 5.997 ( 3.184 18.811 -0.887) 19.099 6.139 ( 9.012 14.246 -14.137) 22.001 7.095 ( 3.927 2.959 18.254) 18.905 7.624 ( -8.658 2.563 -6.325) 11.024 7.763 ( -3.866 -0.378 4.257) 5.763 8.030 ( 12.472 -13.861 -5.797) 19.526 8.659 ( 9.128 5.633 2.244) 10.959 8.723 ( 8.275 4.975 -0.442) 9.666 10.438 ( -4.987 -3.581 14.666) 15.900 10.901 ( -1.279 -16.384 9.241) 18.853 11.517 ( -4.986 8.720 -19.989) 22.371 11.869 ( -1.595 1.685 -17.830) 17.980 12.261 ( 9.252 12.041 9.959) 18.160 12.855 ( 5.676 10.907 -16.345) 20.453 13.821 ( -9.472 4.618 16.052) 19.202 14.085 ( 10.774 -9.097 4.635) 14.843 14.849 ( -2.124 -0.116 2.163) 3.034 14.892 ( -1.865 -7.956 3.967) 9.084 16.073 ( 2.967 2.109 0.901) 3.750 16.555 ( -2.852 -4.538 -18.083) 18.861 17.205 ( -0.223 6.074 8.749) 10.653 17.313 ( 0.918 8.450 1.683) 8.665 18.922 ( -2.723 -6.084 0.371) 6.676 18.953 ( -2.411 -7.032 -0.805) 7.477 ======================= Grid point 383 (64/99) ======================= q-point: ( 0.35 0.24 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.854 ( 1.415 -8.354 19.904) 21.633 2.727 ( 0.224 -2.741 -14.116) 14.382 4.773 ( -3.552 9.207 0.576) 9.885 4.869 ( -1.313 7.249 -4.637) 8.705 5.409 ( -5.005 23.755 15.466) 28.785 5.947 ( -7.057 20.736 -0.539) 21.910 6.179 ( -3.869 16.709 -1.796) 17.245 6.387 ( 2.811 10.524 -19.202) 22.076 7.187 ( 4.368 2.599 13.031) 13.987 7.403 ( -11.955 -1.146 0.287) 12.014 7.770 ( 2.015 -1.343 3.726) 4.444 8.095 ( 12.002 -17.178 -6.481) 21.935 8.817 ( 6.810 -2.487 1.374) 7.379 8.843 ( 4.606 -3.625 0.260) 5.867 10.344 ( -2.546 -0.802 14.951) 15.188 10.772 ( 5.811 -16.483 10.484) 20.381 11.504 ( -6.809 10.502 -21.775) 25.116 11.862 ( -0.261 0.092 -23.478) 23.480 12.472 ( -0.802 12.905 10.955) 16.947 13.010 ( -0.496 9.013 -13.086) 15.898 13.733 ( -4.135 2.448 20.246) 20.808 14.153 ( 9.051 -12.219 2.794) 15.461 14.790 ( 0.614 -5.670 4.398) 7.201 14.835 ( -1.200 0.185 2.334) 2.631 16.144 ( 1.938 1.875 -2.244) 3.509 16.456 ( -0.728 -5.962 -14.555) 15.746 17.266 ( -3.141 9.567 7.645) 12.643 17.387 ( -2.477 8.233 1.177) 8.678 18.842 ( 0.138 -4.475 0.245) 4.484 18.871 ( 0.859 -5.852 -0.822) 5.972 ======================= Grid point 399 (65/99) ======================= q-point: ( 0.29 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.797 ( -3.565 -6.176 21.613) 22.759 2.711 ( -1.230 -2.130 -14.332) 14.541 4.874 ( 2.146 3.716 -0.492) 4.319 4.884 ( 2.622 4.541 -1.124) 5.363 5.617 ( 12.448 21.561 11.432) 27.395 6.127 ( 6.730 11.656 0.242) 13.461 6.316 ( 6.579 11.395 -1.154) 13.208 6.382 ( 5.152 8.924 -16.139) 19.148 7.156 ( 2.908 5.037 16.434) 17.433 7.675 ( -1.407 -2.437 -7.587) 8.092 7.695 ( -4.898 -8.483 1.326) 9.885 7.780 ( -2.006 -3.475 -1.955) 4.463 8.727 ( 0.925 1.602 1.847) 2.614 8.786 ( 0.756 1.310 -0.580) 1.620 10.374 ( -1.228 -2.127 14.988) 15.187 10.618 ( -6.090 -10.549 11.829) 16.979 11.640 ( 2.027 3.512 -25.544) 25.864 11.830 ( -1.550 -2.684 -25.535) 25.723 12.575 ( 8.548 14.806 10.967) 20.312 13.065 ( 4.938 8.553 -10.885) 14.698 13.885 ( -3.001 -5.197 13.681) 14.939 13.885 ( -1.467 -2.541 15.447) 15.723 14.753 ( -2.774 -4.805 4.314) 7.029 14.855 ( 0.008 0.014 -1.186) 1.186 16.137 ( 2.305 3.993 -2.642) 5.314 16.429 ( -3.894 -6.744 -13.769) 15.819 17.351 ( 3.945 6.832 6.625) 10.302 17.450 ( 2.613 4.526 1.515) 5.441 18.817 ( -2.256 -3.907 -0.097) 4.513 18.831 ( -2.645 -4.581 -0.607) 5.324 ======================= Grid point 400 (66/99) ======================= q-point: ( 0.35 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.732 ( 1.877 -3.252 23.333) 23.634 2.688 ( 0.556 -0.962 -14.724) 14.766 4.903 ( -2.140 3.707 0.031) 4.280 4.936 ( -0.343 0.594 -1.439) 1.594 5.888 ( -11.418 19.777 10.716) 25.226 6.204 ( -0.622 1.077 4.994) 5.146 6.435 ( -4.204 7.282 -3.245) 9.013 6.484 ( -0.469 0.812 -13.066) 13.100 7.325 ( -4.761 8.246 7.577) 12.169 7.404 ( -2.812 4.871 2.937) 6.346 7.717 ( 10.958 -18.980 -2.517) 22.061 7.759 ( 0.050 -0.086 -4.534) 4.535 8.742 ( 1.593 -2.760 1.598) 3.565 8.794 ( 0.877 -1.519 -0.571) 1.845 10.356 ( -1.395 2.415 14.591) 14.855 10.502 ( 5.353 -9.272 12.911) 16.773 11.673 ( -3.562 6.169 -26.498) 27.439 11.801 ( 2.490 -4.313 -27.773) 28.216 12.749 ( -5.742 9.946 8.516) 14.297 13.160 ( -2.612 4.524 -8.422) 9.910 13.770 ( -1.316 2.279 19.044) 19.225 13.899 ( 6.080 -10.530 14.107) 18.624 14.702 ( 1.363 -2.360 4.091) 4.916 14.855 ( -0.457 0.792 -2.210) 2.392 16.203 ( -2.035 3.525 -5.356) 6.727 16.333 ( 3.050 -5.284 -10.335) 12.002 17.433 ( -3.316 5.743 4.970) 8.287 17.492 ( -0.982 1.701 2.172) 2.928 18.775 ( 1.052 -1.821 -0.295) 2.124 18.782 ( 1.443 -2.500 -0.556) 2.940 ======================= Grid point 614 (67/99) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( -0.000 -0.000 -33.315) 33.315 1.491 ( 0.000 -0.000 -33.315) 33.315 1.491 ( 0.000 -0.000 33.315) 33.315 1.491 ( 0.000 0.000 33.315) 33.315 2.632 ( 0.000 0.000 -59.771) 59.771 2.632 ( 0.000 0.000 59.771) 59.771 3.637 ( 0.000 0.000 -12.431) 12.431 3.637 ( 0.000 0.000 -12.431) 12.431 3.637 ( -0.000 0.000 12.431) 12.431 3.637 ( 0.000 -0.000 12.431) 12.431 6.498 ( 0.000 0.000 -25.122) 25.122 6.498 ( 0.000 0.000 25.122) 25.122 10.991 ( 0.000 -0.000 -0.415) 0.415 10.991 ( -0.000 0.000 -0.415) 0.415 10.991 ( 0.000 -0.000 0.415) 0.415 10.991 ( 0.000 -0.000 0.415) 0.415 11.159 ( 0.000 0.000 -0.788) 0.788 11.159 ( 0.000 -0.000 -0.788) 0.788 11.159 ( -0.000 0.000 0.788) 0.788 11.159 ( 0.000 -0.000 0.788) 0.788 12.224 ( 0.000 0.000 -1.812) 1.812 12.224 ( 0.000 -0.000 1.812) 1.812 15.885 ( 0.000 0.000 -0.192) 0.192 15.885 ( 0.000 0.000 -0.192) 0.192 15.885 ( 0.000 0.000 0.192) 0.192 15.885 ( 0.000 0.000 0.192) 0.192 18.516 ( 0.000 0.000 -1.298) 1.298 18.516 ( 0.000 -0.000 1.298) 1.298 19.247 ( 0.000 -0.000 -7.519) 7.519 19.247 ( 0.000 -0.000 7.519) 7.519 ======================= Grid point 616 (68/99) ======================= q-point: ( 0.06 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.547 ( 6.234 3.599 -34.052) 34.804 1.547 ( 6.234 3.599 34.052) 34.804 1.608 ( 9.531 5.503 -30.688) 32.602 1.608 ( 9.531 5.503 30.688) 32.602 2.947 ( 23.858 13.774 -49.203) 56.391 2.947 ( 23.858 13.774 49.203) 56.391 3.683 ( 3.850 2.223 -12.220) 13.003 3.683 ( 3.850 2.223 12.220) 13.003 3.873 ( 19.405 11.203 -12.268) 25.545 3.873 ( 19.405 11.203 12.268) 25.545 6.408 ( -6.857 -3.959 -17.326) 19.049 6.408 ( -6.857 -3.959 17.326) 19.049 10.174 ( -47.816 -27.607 -17.045) 57.785 10.174 ( -47.816 -27.607 17.045) 57.785 10.851 ( -7.679 -4.433 -1.134) 8.939 10.851 ( -7.679 -4.433 1.134) 8.939 11.093 ( 5.798 3.347 -1.987) 6.983 11.093 ( 5.798 3.347 1.987) 6.983 11.320 ( 9.392 5.422 -0.657) 10.865 11.320 ( 9.392 5.422 0.657) 10.865 13.052 ( 39.608 22.868 -12.275) 47.354 13.052 ( 39.608 22.868 12.275) 47.354 15.571 ( -21.504 -12.415 -2.467) 24.953 15.571 ( -21.504 -12.415 2.467) 24.953 15.895 ( 0.840 0.485 -0.580) 1.131 15.895 ( 0.840 0.485 0.580) 1.131 18.755 ( 14.348 8.284 -0.655) 16.581 18.755 ( 14.348 8.284 0.655) 16.581 19.106 ( -9.823 -5.671 -9.211) 14.612 19.106 ( -9.823 -5.671 9.211) 14.612 ======================= Grid point 618 (69/99) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.812 ( 15.571 8.990 -26.733) 32.217 1.812 ( 15.571 8.990 26.733) 32.217 1.910 ( 15.437 8.912 -25.454) 31.074 1.910 ( 15.437 8.912 25.454) 31.074 3.601 ( 28.771 16.611 -30.185) 44.887 3.601 ( 28.771 16.611 30.185) 44.887 3.813 ( 7.009 4.046 -11.516) 14.075 3.813 ( 7.009 4.046 11.516) 14.075 4.502 ( 32.635 18.842 -9.865) 38.954 4.502 ( 32.635 18.842 9.865) 38.954 6.243 ( -5.203 -3.004 -2.635) 6.560 6.243 ( -5.203 -3.004 2.635) 6.560 9.276 ( -28.194 -16.278 -11.497) 34.526 9.276 ( -28.194 -16.278 11.497) 34.526 10.679 ( -6.713 -3.876 -2.214) 8.062 10.679 ( -6.713 -3.876 2.214) 8.062 11.278 ( 9.200 5.312 -4.100) 11.387 11.278 ( 9.200 5.312 4.100) 11.387 11.550 ( 9.937 5.737 -1.277) 11.545 11.550 ( 9.937 5.737 1.277) 11.545 13.765 ( 20.588 11.886 -7.306) 24.870 13.765 ( 20.588 11.886 7.306) 24.870 15.082 ( -17.229 -9.947 -13.483) 24.032 15.082 ( -17.229 -9.947 13.483) 24.032 15.925 ( 1.748 1.009 -1.073) 2.286 15.925 ( 1.748 1.009 1.073) 2.286 18.687 ( -16.416 -9.478 -17.563) 25.842 18.687 ( -16.416 -9.478 17.563) 25.842 19.173 ( 11.389 6.576 -2.785) 13.443 19.173 ( 11.389 6.576 2.785) 13.443 ======================= Grid point 620 (70/99) ======================= q-point: ( 0.18 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.221 ( 17.711 10.225 -18.689) 27.704 2.221 ( 17.711 10.225 18.689) 27.704 2.307 ( 17.742 10.244 -20.593) 29.048 2.307 ( 17.742 10.244 20.593) 29.048 4.004 ( 8.998 5.195 -10.436) 14.726 4.004 ( 8.998 5.195 10.436) 14.726 4.197 ( 20.325 11.735 -6.309) 24.303 4.197 ( 20.325 11.735 6.309) 24.303 5.341 ( 36.819 21.257 -3.804) 42.685 5.341 ( 36.819 21.257 3.804) 42.685 6.261 ( 8.757 5.056 -8.627) 13.291 6.261 ( 8.757 5.056 8.627) 13.291 8.783 ( -15.119 -8.729 -7.148) 18.864 8.783 ( -15.119 -8.729 7.148) 18.864 10.537 ( -5.296 -3.057 -3.563) 7.077 10.537 ( -5.296 -3.057 3.563) 7.077 11.496 ( 8.706 5.027 -8.228) 12.991 11.496 ( 8.706 5.027 8.228) 12.991 11.781 ( 9.594 5.539 -2.687) 11.400 11.781 ( 9.594 5.539 2.687) 11.400 14.018 ( 1.499 0.865 -1.828) 2.517 14.018 ( 1.499 0.865 1.828) 2.517 14.850 ( -1.868 -1.079 -24.121) 24.217 14.850 ( -1.868 -1.079 24.121) 24.217 15.978 ( 2.716 1.568 -1.449) 3.455 15.978 ( 2.716 1.568 1.449) 3.455 18.263 ( -18.625 -10.753 -20.149) 29.470 18.263 ( -18.625 -10.753 20.149) 29.470 19.376 ( 5.504 3.178 -1.631) 6.561 19.376 ( 5.504 3.178 1.631) 6.561 ======================= Grid point 622 (71/99) ======================= q-point: ( 0.24 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.584 ( 11.969 6.911 -16.497) 21.522 2.584 ( 11.969 6.911 16.497) 21.522 2.725 ( 17.367 10.027 -16.579) 26.020 2.725 ( 17.367 10.027 16.579) 26.020 4.227 ( 9.769 5.640 -9.631) 14.832 4.227 ( 9.769 5.640 9.631) 14.832 4.556 ( 11.445 6.608 -15.168) 20.117 4.556 ( 11.445 6.608 15.168) 20.117 6.138 ( 29.278 16.904 -12.634) 36.091 6.138 ( 29.278 16.904 12.634) 36.091 6.711 ( 28.659 16.546 -7.173) 33.861 6.711 ( 28.659 16.546 7.173) 33.861 8.516 ( -8.102 -4.678 -13.827) 16.695 8.516 ( -8.102 -4.678 13.827) 16.695 10.428 ( -3.993 -2.305 -5.100) 6.875 10.428 ( -3.993 -2.305 5.100) 6.875 11.667 ( 5.653 3.264 -14.074) 15.514 11.667 ( 5.653 3.264 14.074) 15.514 11.998 ( 8.696 5.020 -4.809) 11.133 11.998 ( 8.696 5.020 4.809) 11.133 13.954 ( -4.187 -2.417 -10.158) 11.250 13.954 ( -4.187 -2.417 10.158) 11.250 14.915 ( 5.133 2.964 -21.004) 21.825 14.915 ( 5.133 2.964 21.004) 21.825 16.053 ( 3.605 2.081 -1.590) 4.456 16.053 ( 3.605 2.081 1.590) 4.456 17.830 ( -17.842 -10.301 -20.767) 29.253 17.830 ( -17.842 -10.301 20.767) 29.253 19.439 ( 0.081 0.047 -1.216) 1.220 19.439 ( 0.081 0.047 1.216) 1.220 ======================= Grid point 624 (72/99) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.760 ( 3.131 1.808 -16.806) 17.190 2.760 ( 3.131 1.808 16.806) 17.190 3.108 ( 14.817 8.555 -13.164) 21.588 3.108 ( 14.817 8.555 13.164) 21.588 4.457 ( 9.611 5.549 -9.885) 14.862 4.457 ( 9.611 5.549 9.885) 14.862 4.808 ( 10.857 6.269 -24.818) 27.805 4.808 ( 10.857 6.269 24.818) 27.805 6.723 ( 20.613 11.901 -19.995) 31.086 6.723 ( 20.613 11.901 19.995) 31.086 7.470 ( 32.420 18.718 -3.475) 37.597 7.470 ( 32.420 18.718 3.475) 37.597 8.400 ( -1.150 -0.664 -17.686) 17.736 8.400 ( -1.150 -0.664 17.686) 17.736 10.346 ( -3.022 -1.745 -6.744) 7.594 10.346 ( -3.022 -1.745 6.744) 7.594 11.764 ( 2.808 1.621 -19.550) 19.817 11.764 ( 2.808 1.621 19.550) 19.817 12.188 ( 7.341 4.238 -7.402) 11.254 12.188 ( 7.341 4.238 7.402) 11.254 13.879 ( -2.005 -1.157 -18.735) 18.878 13.879 ( -2.005 -1.157 18.735) 18.878 15.037 ( 4.866 2.809 -18.170) 19.019 15.037 ( 4.866 2.809 18.170) 19.019 16.145 ( 4.126 2.382 -1.441) 4.977 16.145 ( 4.126 2.382 1.441) 4.977 17.434 ( -15.555 -8.981 -20.031) 26.905 17.434 ( -15.555 -8.981 20.031) 26.905 19.394 ( -3.530 -2.038 -1.131) 4.230 19.394 ( -3.530 -2.038 1.131) 4.230 ======================= Grid point 626 (73/99) ======================= q-point: ( 0.35 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.761 ( -2.206 -1.274 -16.065) 16.265 2.761 ( -2.206 -1.274 16.065) 16.265 3.411 ( 10.722 6.190 -10.445) 16.198 3.411 ( 10.722 6.190 10.445) 16.198 4.674 ( 8.583 4.955 -11.086) 14.870 4.674 ( 8.583 4.955 11.086) 14.870 5.069 ( 10.795 6.232 -24.543) 27.527 5.069 ( 10.795 6.232 24.543) 27.527 7.088 ( 9.839 5.681 -17.840) 21.150 7.088 ( 9.839 5.681 17.840) 21.150 8.099 ( 18.082 10.440 -6.712) 21.932 8.099 ( 18.082 10.440 6.712) 21.932 8.538 ( 14.949 8.631 -9.603) 19.753 8.538 ( 14.949 8.631 9.603) 19.753 10.284 ( -2.320 -1.339 -8.368) 8.786 10.284 ( -2.320 -1.339 8.368) 8.786 11.812 ( 1.417 0.818 -22.606) 22.666 11.812 ( 1.417 0.818 22.606) 22.666 12.341 ( 5.600 3.233 -10.046) 11.948 12.341 ( 5.600 3.233 10.046) 11.948 13.851 ( -0.690 -0.399 -22.556) 22.570 13.851 ( -0.690 -0.399 22.556) 22.570 15.138 ( 3.678 2.124 -16.164) 16.713 15.138 ( 3.678 2.124 16.164) 16.713 16.242 ( 3.944 2.277 -1.065) 4.676 16.242 ( 3.944 2.277 1.065) 4.676 17.107 ( -11.931 -6.888 -17.891) 22.581 17.107 ( -11.931 -6.888 17.891) 22.581 19.289 ( -5.046 -2.913 -1.881) 6.123 19.289 ( -5.046 -2.913 1.881) 6.123 ======================= Grid point 628 (74/99) ======================= q-point: ( 0.41 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.693 ( -2.976 -1.718 -15.364) 15.744 2.693 ( -2.976 -1.718 15.364) 15.744 3.610 ( 6.170 3.562 -8.763) 11.294 3.610 ( 6.170 3.562 8.763) 11.294 4.851 ( 6.208 3.584 -12.316) 14.250 4.851 ( 6.208 3.584 12.316) 14.250 5.293 ( 7.809 4.508 -21.015) 22.867 5.293 ( 7.809 4.508 21.015) 22.867 7.204 ( 1.210 0.699 -12.932) 13.007 7.204 ( 1.210 0.699 12.932) 13.007 8.383 ( 8.744 5.048 -18.920) 21.446 8.383 ( 8.744 5.048 18.920) 21.446 8.983 ( 18.189 10.501 -2.123) 21.110 8.983 ( 18.189 10.501 2.123) 21.110 10.237 ( -1.585 -0.915 -9.733) 9.904 10.237 ( -1.585 -0.915 9.733) 9.904 11.834 ( 0.473 0.273 -23.888) 23.895 11.834 ( 0.473 0.273 23.888) 23.895 12.449 ( 3.530 2.038 -12.214) 12.876 12.449 ( 3.530 2.038 12.214) 12.876 13.839 ( -0.349 -0.202 -21.438) 21.442 13.839 ( -0.349 -0.202 21.438) 21.442 15.208 ( 2.211 1.276 -12.945) 13.195 15.208 ( 2.211 1.276 12.945) 13.195 16.324 ( 2.874 1.659 -0.618) 3.375 16.324 ( 2.874 1.659 0.618) 3.375 16.879 ( -7.318 -4.225 -14.590) 16.860 16.879 ( -7.318 -4.225 14.590) 16.860 19.174 ( -4.324 -2.497 -2.798) 5.724 19.174 ( -4.324 -2.497 2.798) 5.724 ======================= Grid point 630 (75/99) ======================= q-point: ( 0.47 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.640 ( -1.233 -0.712 -15.217) 15.284 2.640 ( -1.233 -0.712 15.217) 15.284 3.705 ( 1.970 1.137 -8.099) 8.413 3.705 ( 1.970 1.137 8.099) 8.413 4.954 ( 2.298 1.327 -12.983) 13.251 4.954 ( 2.298 1.327 12.983) 13.251 5.421 ( 2.839 1.639 -19.061) 19.341 5.421 ( 2.839 1.639 19.061) 19.341 7.202 ( -0.516 -0.298 -8.368) 8.389 7.202 ( -0.516 -0.298 8.368) 8.389 8.530 ( 3.390 1.957 -21.009) 21.370 8.530 ( 3.390 1.957 21.009) 21.370 9.291 ( 7.016 4.051 -3.565) 8.851 9.291 ( 7.016 4.051 3.565) 8.851 10.211 ( -0.582 -0.336 -10.531) 10.552 10.211 ( -0.582 -0.336 10.531) 10.552 11.838 ( -0.046 -0.026 -24.865) 24.865 11.838 ( -0.046 -0.026 24.865) 24.865 12.505 ( 1.209 0.698 -13.434) 13.506 12.505 ( 1.209 0.698 13.434) 13.506 13.834 ( -0.110 -0.063 -18.210) 18.210 13.834 ( -0.110 -0.063 18.210) 18.210 15.242 ( 0.701 0.405 -9.683) 9.717 15.242 ( 0.701 0.405 9.683) 9.717 16.371 ( 1.055 0.609 -0.276) 1.250 16.371 ( 1.055 0.609 0.276) 1.250 16.765 ( -2.418 -1.396 -11.668) 11.997 16.765 ( -2.418 -1.396 11.668) 11.997 19.100 ( -1.700 -0.982 -3.363) 3.894 19.100 ( -1.700 -0.982 3.364) 3.895 ======================= Grid point 650 (76/99) ======================= q-point: ( 0.06 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.672 ( 6.092 10.552 -21.710) 24.895 1.672 ( 6.092 10.552 21.710) 24.895 1.870 ( 10.351 17.929 -18.537) 27.788 1.870 ( 10.351 17.929 18.537) 27.788 3.405 ( 15.842 27.440 -36.012) 47.967 3.405 ( 15.842 27.440 36.012) 47.967 3.792 ( 4.918 8.518 -11.125) 14.850 3.792 ( 4.918 8.518 11.125) 14.850 4.291 ( 16.683 28.896 -10.259) 34.907 4.291 ( 16.683 28.896 10.259) 34.907 6.281 ( -3.998 -6.925 -6.483) 10.294 6.281 ( -3.998 -6.925 6.483) 10.294 9.460 ( -19.493 -33.763 -13.884) 41.385 9.460 ( -19.493 -33.763 13.884) 41.385 10.859 ( -0.666 -1.154 -2.496) 2.830 10.859 ( -0.666 -1.154 2.496) 2.830 11.034 ( 0.425 0.735 -2.836) 2.960 11.034 ( 0.425 0.735 2.836) 2.960 11.551 ( 7.297 12.639 -1.163) 14.641 11.551 ( 7.297 12.639 1.163) 14.641 13.618 ( 14.865 25.747 -9.854) 31.321 13.618 ( 14.865 25.747 9.854) 31.321 15.198 ( -11.557 -20.017 -9.759) 25.089 15.198 ( -11.557 -20.017 9.759) 25.089 15.917 ( 0.944 1.635 -0.779) 2.043 15.917 ( 0.944 1.635 0.779) 2.043 18.786 ( -7.688 -13.316 -15.752) 22.012 18.786 ( -7.688 -13.316 15.752) 22.012 19.097 ( 6.346 10.992 -2.554) 12.947 19.097 ( 6.346 10.992 2.554) 12.947 ======================= Grid point 652 (77/99) ======================= q-point: ( 0.12 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.981 ( 14.986 11.244 -13.209) 22.924 1.981 ( 14.986 11.244 13.209) 22.924 2.276 ( 11.410 21.979 -13.377) 28.146 2.276 ( 11.410 21.979 13.377) 28.146 3.892 ( 12.360 10.968 -16.196) 23.138 3.892 ( 12.360 10.968 16.196) 23.138 4.070 ( 11.938 19.358 -9.647) 24.704 4.070 ( 11.938 19.358 9.647) 24.704 5.005 ( 28.444 29.559 -5.169) 41.346 5.005 ( 28.444 29.559 5.169) 41.346 6.209 ( 1.797 1.411 -5.383) 5.847 6.209 ( 1.797 1.411 5.383) 5.847 8.907 ( -13.719 -17.702 -3.654) 22.692 8.907 ( -13.719 -17.702 3.654) 22.692 10.744 ( -13.025 8.557 -3.895) 16.064 10.744 ( -13.025 8.557 3.895) 16.064 11.197 ( 17.682 -7.349 -5.367) 19.887 11.197 ( 17.682 -7.349 5.367) 19.887 11.788 ( 4.825 12.384 -2.751) 13.573 11.788 ( 4.825 12.384 2.751) 13.573 13.980 ( 5.928 6.720 -0.307) 8.967 13.980 ( 5.928 6.720 0.307) 8.967 14.883 ( -5.710 -7.167 -21.566) 23.432 14.883 ( -5.710 -7.167 21.566) 23.432 15.962 ( 1.720 2.498 -1.508) 3.387 15.962 ( 1.720 2.498 1.508) 3.387 18.423 ( -14.024 -15.602 -19.229) 28.458 18.423 ( -14.024 -15.602 19.229) 28.458 19.316 ( 5.977 6.330 -1.546) 8.842 19.316 ( 5.977 6.330 1.546) 8.842 ======================= Grid point 654 (78/99) ======================= q-point: ( 0.18 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.374 ( 15.979 9.022 -10.949) 21.368 2.374 ( 15.979 9.022 10.949) 21.368 2.693 ( 9.872 21.968 -11.869) 26.850 2.693 ( 9.872 21.968 11.869) 26.850 4.157 ( 8.118 9.674 -9.710) 15.930 4.157 ( 8.118 9.674 9.710) 15.930 4.449 ( 10.356 11.949 -7.220) 17.383 4.449 ( 10.356 11.949 7.220) 17.383 5.817 ( 29.556 24.410 -6.320) 38.850 5.817 ( 29.556 24.410 6.320) 38.850 6.457 ( 18.072 15.005 -9.625) 25.384 6.457 ( 18.072 15.005 9.625) 25.384 8.579 ( -7.944 -10.512 -9.581) 16.291 8.579 ( -7.944 -10.512 9.581) 16.291 10.612 ( -11.999 9.309 -5.401) 16.119 10.612 ( -11.999 9.309 5.401) 16.119 11.444 ( 16.774 -5.618 -9.602) 20.128 11.444 ( 16.774 -5.618 9.602) 20.128 11.969 ( 3.573 8.459 -5.554) 10.732 11.969 ( 3.573 8.459 5.554) 10.732 13.995 ( -3.083 -2.671 -4.738) 6.252 13.995 ( -3.083 -2.671 4.738) 6.252 14.862 ( 3.602 2.247 -21.989) 22.395 14.862 ( 3.602 2.247 21.989) 22.395 16.028 ( 2.448 3.237 -2.243) 4.637 16.028 ( 2.448 3.237 2.243) 4.637 18.007 ( -15.533 -13.829 -20.112) 28.931 18.007 ( -15.533 -13.829 20.112) 28.931 19.422 ( 1.960 0.947 -1.025) 2.406 19.422 ( 1.960 0.947 1.025) 2.406 ======================= Grid point 656 (79/99) ======================= q-point: ( 0.24 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.667 ( 8.794 3.189 -13.982) 16.822 2.667 ( 8.794 3.189 13.982) 16.822 3.071 ( 8.276 20.890 -12.165) 25.551 3.071 ( 8.276 20.890 12.165) 25.551 4.394 ( 7.475 9.853 -7.919) 14.686 4.394 ( 7.475 9.853 7.919) 14.686 4.711 ( 8.664 9.424 -18.977) 22.891 4.711 ( 8.664 9.424 18.977) 22.891 6.487 ( 22.414 17.098 -18.251) 33.583 6.487 ( 22.414 17.098 18.251) 33.583 7.108 ( 30.508 21.579 -3.935) 37.575 7.108 ( 30.508 21.579 3.935) 37.575 8.395 ( -2.827 -6.841 -15.068) 16.788 8.395 ( -2.827 -6.841 15.068) 16.788 10.509 ( -10.480 9.267 -7.083) 15.680 10.509 ( -10.480 9.267 7.083) 15.680 11.649 ( 10.677 -2.753 -15.109) 18.704 11.649 ( 10.677 -2.753 15.109) 18.704 12.099 ( 5.336 2.809 -7.810) 9.867 12.099 ( 5.336 2.809 7.810) 9.867 13.915 ( -2.763 -0.894 -13.595) 13.902 13.915 ( -2.763 -0.894 13.595) 13.902 14.973 ( 5.069 2.489 -17.888) 18.758 14.973 ( 5.069 2.489 17.888) 18.758 16.112 ( 3.070 3.554 -2.838) 5.487 16.112 ( 3.070 3.554 2.838) 5.487 17.607 ( -15.015 -11.094 -19.494) 26.991 17.607 ( -15.015 -11.094 19.494) 26.991 19.414 ( -1.568 -2.582 -0.897) 3.151 19.414 ( -1.568 -2.582 0.897) 3.151 ======================= Grid point 658 (80/99) ======================= q-point: ( 0.29 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.748 ( 1.001 -2.454 -15.833) 16.053 2.748 ( 1.001 -2.454 15.833) 16.053 3.405 ( 5.784 19.447 -10.642) 22.911 3.405 ( 5.784 19.447 10.642) 22.911 4.623 ( 6.774 10.033 -9.246) 15.232 4.623 ( 6.774 10.033 9.246) 15.232 4.973 ( 9.262 10.376 -22.084) 26.099 4.973 ( 9.262 10.376 22.084) 26.099 6.959 ( 14.040 10.900 -19.483) 26.372 6.959 ( 14.040 10.900 19.483) 26.372 7.834 ( 26.007 16.065 -0.499) 30.573 7.834 ( 26.007 16.065 0.499) 30.573 8.373 ( 7.596 -1.469 -15.081) 16.949 8.373 ( 7.596 -1.469 15.081) 16.949 10.428 ( -9.201 8.850 -8.870) 15.545 10.428 ( -9.201 8.850 8.870) 15.545 11.757 ( 4.472 -1.712 -18.726) 19.328 11.757 ( 4.472 -1.712 18.726) 19.328 12.230 ( 8.008 -0.282 -7.677) 11.097 12.230 ( 8.008 -0.282 7.677) 11.097 13.883 ( -1.706 1.710 -19.922) 20.068 13.883 ( -1.706 1.710 19.922) 20.068 15.077 ( 4.603 0.857 -16.019) 16.689 15.077 ( 4.603 0.857 16.019) 16.689 16.204 ( 3.318 3.103 -3.254) 5.588 16.204 ( 3.318 3.103 3.254) 5.588 17.262 ( -13.044 -7.227 -17.255) 22.806 17.262 ( -13.044 -7.227 17.255) 22.806 19.328 ( -3.675 -4.449 -1.324) 5.920 19.328 ( -3.675 -4.449 1.324) 5.920 ======================= Grid point 660 (81/99) ======================= q-point: ( 0.35 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.696 ( -1.541 -4.781 -15.766) 16.547 2.696 ( -1.541 -4.781 15.766) 16.547 3.658 ( 1.373 17.331 -8.656) 19.421 3.658 ( 1.373 17.331 8.656) 19.421 4.829 ( 4.730 9.847 -10.270) 14.993 4.829 ( 4.730 9.847 10.270) 14.993 5.230 ( 7.478 9.899 -20.648) 24.089 5.230 ( 7.478 9.899 20.648) 24.089 7.185 ( 3.542 3.851 -15.141) 16.019 7.185 ( 3.542 3.851 15.141) 16.019 8.241 ( 11.728 3.515 -15.539) 19.783 8.241 ( 11.728 3.515 15.539) 19.783 8.711 ( 22.314 7.778 -0.971) 23.651 8.711 ( 22.314 7.778 0.971) 23.651 10.364 ( -7.962 8.340 -10.550) 15.629 10.364 ( -7.962 8.340 10.550) 15.629 11.790 ( 2.476 -3.108 -18.783) 19.199 11.790 ( 2.476 -3.108 18.783) 19.199 12.364 ( 6.999 -0.366 -7.582) 10.325 12.364 ( 6.999 -0.366 7.582) 10.325 13.878 ( -1.849 3.014 -21.803) 22.088 13.878 ( -1.849 3.014 21.803) 22.088 15.151 ( 3.923 -1.029 -13.506) 14.102 15.151 ( 3.923 -1.029 13.506) 14.102 16.285 ( 2.976 1.489 -3.589) 4.894 16.285 ( 2.976 1.489 3.589) 4.894 17.009 ( -10.061 -2.086 -13.293) 16.801 17.009 ( -10.061 -2.086 13.293) 16.801 19.210 ( -3.884 -4.766 -2.204) 6.532 19.210 ( -3.884 -4.766 2.204) 6.532 ======================= Grid point 662 (82/99) ======================= q-point: ( 0.41 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.625 ( -0.491 -4.661 -15.765) 16.447 2.625 ( -0.491 -4.661 15.765) 16.447 3.806 ( -3.228 15.020 -7.474) 17.084 3.806 ( -3.228 15.020 7.474) 17.084 4.977 ( 1.131 8.522 -10.564) 13.620 4.977 ( 1.131 8.522 10.564) 13.620 5.418 ( 3.021 7.979 -18.656) 20.514 5.418 ( 3.021 7.979 18.656) 20.514 7.214 ( -0.968 0.393 -9.759) 9.815 7.214 ( -0.968 0.393 9.759) 9.815 8.434 ( 8.260 -0.227 -20.080) 21.714 8.434 ( 8.260 -0.227 20.080) 21.714 9.123 ( 15.560 3.150 -3.583) 16.275 9.123 ( 15.560 3.150 3.583) 16.275 10.319 ( -6.531 8.174 -11.799) 15.770 10.319 ( -6.531 8.174 11.799) 15.770 11.791 ( 2.335 -4.585 -17.880) 18.606 11.791 ( 2.335 -4.585 17.880) 18.606 12.458 ( 3.965 -0.387 -7.691) 8.661 12.458 ( 3.965 -0.387 7.691) 8.661 13.876 ( -2.151 3.652 -19.880) 20.327 13.876 ( -2.151 3.652 19.880) 20.327 15.194 ( 3.094 -2.728 -9.662) 10.506 15.194 ( 3.094 -2.728 9.662) 10.506 16.334 ( 2.254 -0.931 -3.784) 4.501 16.334 ( 2.254 -0.931 3.784) 4.501 16.866 ( -6.885 3.312 -8.829) 11.676 16.866 ( -6.885 3.312 8.829) 11.676 19.110 ( -2.092 -3.735 -2.931) 5.188 19.110 ( -2.092 -3.735 2.931) 5.188 ======================= Grid point 664 (83/99) ======================= q-point: ( 0.47 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.596 ( 1.962 -3.398 -15.845) 16.324 2.596 ( 1.962 -3.398 15.845) 16.324 3.853 ( -7.359 12.747 -7.132) 16.355 3.853 ( -7.359 12.747 7.132) 16.355 5.032 ( -3.524 6.103 -10.579) 12.711 5.032 ( -3.524 6.103 10.579) 12.711 5.487 ( -2.849 4.935 -18.123) 18.997 5.487 ( -2.849 4.935 18.123) 18.997 7.202 ( -0.259 0.448 -6.588) 6.608 7.202 ( -0.259 0.448 6.588) 6.608 8.509 ( 2.339 -4.052 -20.710) 21.232 8.509 ( 2.339 -4.052 20.710) 21.232 9.281 ( 2.752 -4.766 -3.809) 6.693 9.281 ( 2.752 -4.766 3.809) 6.693 10.303 ( -5.000 8.661 -12.278) 15.836 10.303 ( -5.000 8.661 12.278) 15.836 11.787 ( 2.800 -4.849 -17.674) 18.540 11.787 ( 2.800 -4.849 17.674) 18.540 12.492 ( 0.851 -1.474 -7.620) 7.807 12.492 ( 0.851 -1.474 7.620) 7.807 13.876 ( -2.235 3.872 -18.126) 18.669 13.876 ( -2.235 3.872 18.126) 18.669 15.207 ( 2.159 -3.740 -7.323) 8.502 15.207 ( 2.159 -3.740 7.323) 8.502 16.349 ( 1.402 -2.429 -3.716) 4.655 16.349 ( 1.402 -2.429 3.716) 4.655 16.824 ( -3.852 6.673 -6.787) 10.268 16.824 ( -3.852 6.673 6.787) 10.268 19.071 ( 1.087 -1.882 -3.206) 3.873 19.071 ( 1.087 -1.882 3.206) 3.873 ======================= Grid point 688 (84/99) ======================= q-point: ( 0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.273 ( 9.289 16.090 -9.264) 20.760 2.273 ( 9.289 16.090 9.264) 20.760 2.730 ( 12.583 21.794 -9.440) 26.877 2.730 ( 12.583 21.794 9.440) 26.877 4.127 ( 6.834 11.837 -10.185) 17.045 4.127 ( 6.834 11.837 10.185) 17.045 4.430 ( 8.632 14.952 -4.679) 17.887 4.430 ( 8.632 14.952 4.679) 17.887 5.664 ( 19.378 33.563 -3.718) 38.934 5.664 ( 19.378 33.563 3.718) 38.934 6.375 ( 9.377 16.241 -9.969) 21.239 6.375 ( 9.377 16.241 9.969) 21.239 8.593 ( -7.450 -12.903 -6.272) 16.166 8.593 ( -7.450 -12.903 6.272) 16.166 10.924 ( 1.885 3.265 -3.246) 4.974 10.924 ( 1.885 3.265 3.246) 4.974 11.108 ( 2.238 3.877 -4.379) 6.262 11.108 ( 2.238 3.877 4.379) 6.262 11.987 ( 3.887 6.732 -5.735) 9.660 11.987 ( 3.887 6.732 5.735) 9.660 14.008 ( -1.539 -2.665 -0.818) 3.184 14.008 ( -1.539 -2.665 0.818) 3.184 14.841 ( 1.365 2.364 -21.827) 21.997 14.841 ( 1.365 2.364 21.827) 21.997 16.024 ( 2.063 3.574 -2.836) 5.007 16.024 ( 2.063 3.574 2.836) 5.007 18.077 ( -10.254 -17.760 -19.482) 28.286 18.077 ( -10.254 -17.760 19.482) 28.286 19.406 ( 1.322 2.289 -0.355) 2.667 19.406 ( 1.322 2.289 0.355) 2.667 ======================= Grid point 690 (85/99) ======================= q-point: ( 0.18 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.570 ( 8.127 8.707 -11.130) 16.302 2.570 ( 8.127 8.707 11.130) 16.302 3.156 ( 9.674 23.215 -8.721) 26.619 3.156 ( 9.674 23.215 8.721) 26.619 4.359 ( 7.265 9.384 -3.009) 12.244 4.359 ( 7.265 9.384 3.009) 12.244 4.703 ( 6.813 13.798 -10.488) 18.623 4.703 ( 6.813 13.798 10.488) 18.623 6.311 ( 19.693 23.623 -15.387) 34.389 6.311 ( 19.693 23.623 15.387) 34.389 6.877 ( 21.697 25.414 -4.511) 33.719 6.877 ( 21.697 25.414 4.511) 33.719 8.375 ( -4.589 -9.302 -11.311) 15.347 8.375 ( -4.589 -9.302 11.311) 15.347 10.856 ( -13.417 12.440 -7.851) 19.909 10.856 ( -13.417 12.440 7.851) 19.909 11.349 ( 17.876 -2.265 -9.868) 20.544 11.349 ( 17.876 -2.265 9.868) 20.544 12.065 ( 1.167 0.948 -10.555) 10.662 12.065 ( 1.167 0.948 10.555) 10.662 13.946 ( -1.781 -1.388 -5.416) 5.868 13.946 ( -1.781 -1.388 5.416) 5.868 14.923 ( 3.502 3.273 -16.409) 17.094 14.923 ( 3.502 3.273 16.409) 17.094 16.104 ( 2.429 4.000 -4.788) 6.695 16.104 ( 2.429 4.000 4.788) 6.695 17.718 ( -11.558 -14.074 -18.205) 25.751 17.718 ( -11.558 -14.074 18.205) 25.751 19.408 ( -0.950 -2.309 -0.399) 2.528 19.408 ( -0.950 -2.309 0.399) 2.528 ======================= Grid point 692 (86/99) ======================= q-point: ( 0.24 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.701 ( 2.038 -0.432 -14.728) 14.874 2.701 ( 2.038 -0.432 14.728) 14.874 3.545 ( 6.101 25.123 -8.873) 27.334 3.545 ( 6.101 25.123 8.873) 27.334 4.592 ( 8.435 9.403 -9.878) 16.035 4.592 ( 8.435 9.403 9.878) 16.035 4.973 ( 6.424 16.081 -10.840) 20.430 4.973 ( 6.424 16.081 10.840) 20.430 6.831 ( 15.566 16.375 -19.865) 30.084 6.831 ( 15.566 16.375 19.865) 30.084 7.561 ( 25.242 22.069 -1.532) 33.564 7.561 ( 25.242 22.069 1.532) 33.564 8.251 ( 1.005 -6.898 -13.391) 15.097 8.251 ( 1.005 -6.898 13.391) 15.097 10.748 ( -12.929 12.362 -10.655) 20.821 10.748 ( -12.929 12.362 10.655) 20.821 11.606 ( 11.315 -0.721 -12.548) 16.912 11.606 ( 11.315 -0.721 12.548) 16.912 12.090 ( 4.623 -3.108 -12.762) 13.925 12.090 ( 4.623 -3.108 12.762) 13.925 13.929 ( -0.863 2.156 -12.274) 12.492 13.929 ( -0.863 2.156 12.274) 12.492 15.010 ( 3.585 1.009 -13.724) 14.220 15.010 ( 3.585 1.009 13.724) 14.220 16.187 ( 2.500 3.415 -7.024) 8.200 16.187 ( 2.500 3.415 7.024) 8.200 17.398 ( -10.957 -8.840 -15.015) 20.582 17.398 ( -10.957 -8.840 15.015) 20.582 19.334 ( -2.816 -5.144 -0.765) 5.914 19.334 ( -2.816 -5.144 0.765) 5.914 ======================= Grid point 694 (87/99) ======================= q-point: ( 0.29 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.666 ( -1.378 -5.442 -16.291) 17.231 2.666 ( -1.378 -5.442 16.291) 17.231 3.866 ( 1.005 24.818 -7.247) 25.874 3.866 ( 1.005 24.818 7.247) 25.874 4.841 ( 7.326 11.143 -10.554) 17.006 4.841 ( 7.326 11.143 10.554) 17.006 5.248 ( 5.477 16.477 -12.600) 21.453 5.248 ( 5.477 16.477 12.600) 21.453 7.161 ( 6.417 8.865 -17.386) 20.543 7.161 ( 6.417 8.865 17.386) 20.543 8.065 ( 11.908 4.545 -10.227) 16.341 8.065 ( 11.908 4.545 10.227) 16.341 8.392 ( 19.924 5.139 -3.114) 20.810 8.392 ( 19.924 5.139 3.114) 20.810 10.652 ( -11.678 11.404 -13.211) 20.999 10.652 ( -11.678 11.404 13.211) 20.999 11.701 ( 2.983 -4.059 -8.064) 9.508 11.701 ( 2.983 -4.059 8.064) 9.508 12.205 ( 9.806 -0.618 -4.894) 10.977 12.205 ( 9.806 -0.618 4.894) 10.977 13.945 ( -1.205 3.985 -17.613) 18.098 13.945 ( -1.205 3.985 17.613) 18.098 15.068 ( 3.388 -1.747 -12.087) 12.674 15.068 ( 3.388 -1.747 12.087) 12.674 16.254 ( 2.147 1.337 -9.012) 9.360 16.254 ( 2.147 1.337 9.012) 9.360 17.164 ( -9.054 -1.898 -9.795) 13.473 17.164 ( -9.054 -1.898 9.795) 13.473 19.217 ( -3.444 -6.297 -1.442) 7.320 19.217 ( -3.444 -6.297 1.442) 7.320 ======================= Grid point 696 (88/99) ======================= q-point: ( 0.35 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.577 ( -0.983 -6.569 -17.096) 18.341 2.577 ( -0.983 -6.569 17.096) 18.341 4.079 ( -4.347 22.693 -5.308) 23.708 4.079 ( -4.347 22.693 5.308) 23.708 5.058 ( 3.056 12.454 -7.441) 14.826 5.058 ( 3.056 12.454 7.441) 14.826 5.484 ( 2.546 15.044 -13.652) 20.474 5.484 ( 2.546 15.044 13.652) 20.474 7.250 ( -1.437 2.752 -11.383) 11.799 7.250 ( -1.437 2.752 11.383) 11.799 8.248 ( 10.542 -2.698 -17.823) 20.882 8.248 ( 10.542 -2.698 17.823) 20.882 8.838 ( 19.887 4.345 -3.236) 20.611 8.838 ( 19.887 4.345 3.236) 20.611 10.572 ( -9.873 10.530 -15.383) 21.095 10.572 ( -9.873 10.530 15.383) 21.095 11.680 ( 2.432 -7.520 -5.205) 9.463 11.680 ( 2.432 -7.520 5.205) 9.463 12.370 ( 6.795 2.240 -3.667) 8.040 12.370 ( 6.795 2.240 3.667) 8.040 13.961 ( -2.002 4.684 -19.568) 20.220 13.961 ( -2.002 4.684 19.568) 20.220 15.096 ( 3.356 -4.326 -8.888) 10.439 15.096 ( 3.356 -4.326 8.888) 10.439 16.287 ( 1.660 -1.365 -9.431) 9.673 16.287 ( 1.660 -1.365 9.431) 9.673 17.040 ( -7.065 5.060 -4.339) 9.713 17.040 ( -7.065 5.060 4.339) 9.713 19.099 ( -2.368 -5.944 -2.105) 6.736 19.099 ( -2.368 -5.944 2.105) 6.736 ======================= Grid point 698 (89/99) ======================= q-point: ( 0.41 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.516 ( 1.409 -5.712 -17.668) 18.622 2.516 ( 1.409 -5.712 17.668) 18.622 4.180 ( -8.902 20.205 -4.188) 22.473 4.180 ( -8.902 20.205 4.188) 22.473 5.185 ( -2.929 11.657 -3.120) 12.417 5.185 ( -2.929 11.657 3.120) 12.417 5.626 ( -2.826 12.324 -14.084) 18.927 5.626 ( -2.826 12.324 14.084) 18.927 7.228 ( -2.008 1.192 -5.640) 6.105 7.228 ( -2.008 1.192 5.640) 6.105 8.369 ( 7.418 -6.204 -19.028) 21.345 8.369 ( 7.418 -6.204 19.028) 21.345 9.117 ( 10.341 -3.477 -3.660) 11.508 9.117 ( 10.341 -3.477 3.660) 11.508 10.524 ( -7.550 10.543 -16.717) 21.157 10.524 ( -7.550 10.543 16.717) 21.157 11.653 ( 3.972 -8.509 -1.951) 9.591 11.653 ( 3.972 -8.509 1.951) 9.591 12.470 ( 1.601 2.280 -4.968) 5.696 12.470 ( 1.601 2.280 4.968) 5.696 13.970 ( -2.588 4.902 -18.941) 19.735 13.970 ( -2.588 4.902 18.941) 19.735 15.103 ( 3.516 -5.883 -4.570) 8.238 15.103 ( 3.516 -5.883 4.570) 8.238 16.292 ( 1.613 -2.752 -8.072) 8.679 16.292 ( 1.613 -2.752 8.072) 8.679 17.001 ( -6.041 9.041 -1.279) 10.949 17.001 ( -6.041 9.041 1.279) 10.949 19.025 ( 0.322 -4.455 -2.504) 5.121 19.025 ( 0.322 -4.455 2.504) 5.121 ======================= Grid point 724 (90/99) ======================= q-point: ( 0.18 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.680 ( 0.873 1.512 -14.173) 14.280 2.680 ( 0.873 1.512 14.173) 14.280 3.632 ( 13.292 23.022 -7.259) 27.557 3.632 ( 13.292 23.022 7.259) 27.557 4.553 ( 5.993 10.380 -11.563) 16.655 4.553 ( 5.993 10.380 11.563) 16.655 5.012 ( 9.229 15.985 -5.356) 19.219 5.012 ( 9.229 15.985 5.356) 19.219 6.770 ( 12.147 21.039 -19.575) 31.199 6.770 ( 12.147 21.039 19.575) 31.199 7.443 ( 16.511 28.597 -0.352) 33.023 7.443 ( 16.511 28.597 0.352) 33.023 8.206 ( -4.009 -6.945 -11.337) 13.886 8.206 ( -4.009 -6.945 11.337) 13.886 10.998 ( 0.075 0.129 -10.524) 10.525 10.998 ( 0.075 0.129 10.524) 10.525 11.435 ( 6.214 10.763 -4.789) 13.319 11.435 ( 6.214 10.763 4.789) 13.319 12.032 ( -1.711 -2.963 -17.354) 17.688 12.032 ( -1.711 -2.963 17.354) 17.688 13.949 ( 0.837 1.449 -2.121) 2.702 13.949 ( 0.837 1.449 2.121) 2.702 14.982 ( 1.300 2.252 -12.022) 12.300 14.982 ( 1.300 2.252 12.022) 12.300 16.183 ( 2.018 3.496 -8.821) 9.701 16.183 ( 2.018 3.496 8.821) 9.701 17.452 ( -6.621 -11.469 -13.933) 19.223 17.452 ( -6.621 -11.469 13.933) 19.223 19.331 ( -2.926 -5.068 -0.470) 5.871 19.331 ( -2.926 -5.068 0.470) 5.871 ======================= Grid point 726 (91/99) ======================= q-point: ( 0.24 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.643 ( -2.136 -4.936 -16.650) 17.497 2.643 ( -2.136 -4.936 16.650) 17.497 4.065 ( 7.109 24.669 -5.830) 26.327 4.065 ( 7.109 24.669 5.830) 26.327 4.799 ( 9.140 11.543 -15.912) 21.679 4.799 ( 9.140 11.543 15.912) 21.679 5.335 ( 6.887 18.593 -3.995) 20.226 5.335 ( 6.887 18.593 3.995) 20.226 7.141 ( 8.670 13.690 -19.113) 25.057 7.141 ( 8.670 13.690 19.113) 25.057 7.946 ( 9.444 10.220 -6.299) 15.274 7.946 ( 9.444 10.220 6.299) 15.274 8.162 ( 9.460 3.277 -5.139) 11.254 8.162 ( 9.460 3.277 5.139) 11.254 10.934 ( -8.168 4.425 -15.847) 18.370 10.934 ( -8.168 4.425 15.847) 18.370 11.620 ( 3.382 0.494 -5.618) 6.576 11.620 ( 3.382 0.494 5.618) 6.576 12.044 ( 7.176 1.646 -17.880) 19.336 12.044 ( 7.176 1.646 17.880) 19.336 13.989 ( 0.579 3.299 -6.985) 7.747 13.989 ( 0.579 3.299 6.985) 7.747 15.011 ( 1.205 -0.925 -9.562) 9.682 15.011 ( 1.205 -0.925 9.562) 9.682 16.237 ( 1.225 1.270 -12.940) 13.060 16.237 ( 1.225 1.270 12.940) 13.060 17.267 ( -5.284 -3.594 -7.509) 9.860 17.267 ( -5.284 -3.594 7.509) 9.860 19.210 ( -3.602 -6.782 -0.899) 7.731 19.210 ( -3.602 -6.782 0.899) 7.731 ======================= Grid point 728 (92/99) ======================= q-point: ( 0.29 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.536 ( -2.314 -6.947 -18.465) 19.864 2.536 ( -2.314 -6.947 18.465) 19.864 4.365 ( -0.353 22.287 -3.021) 22.494 4.365 ( -0.353 22.287 3.021) 22.494 5.096 ( 8.339 14.854 -15.272) 22.878 5.096 ( 8.339 14.854 15.272) 22.878 5.621 ( 3.173 19.342 -5.721) 20.419 5.621 ( 3.173 19.342 5.721) 20.419 7.319 ( -0.489 6.532 -14.612) 16.013 7.319 ( -0.489 6.532 14.612) 16.013 8.035 ( 7.690 -5.498 -12.975) 16.053 8.035 ( 7.690 -5.498 12.975) 16.053 8.557 ( 17.883 8.788 -2.179) 20.045 8.557 ( 17.883 8.788 2.179) 20.045 10.827 ( -8.679 4.588 -19.298) 21.651 10.827 ( -8.679 4.588 19.298) 21.651 11.584 ( -0.614 -7.065 -12.427) 14.308 11.584 ( -0.614 -7.065 12.427) 14.308 12.275 ( 9.655 8.352 -13.092) 18.286 12.275 ( 9.655 8.352 13.092) 18.286 14.027 ( -0.416 3.544 -13.034) 13.514 14.027 ( -0.416 3.544 13.034) 13.514 15.007 ( 1.364 -4.067 -7.378) 8.534 15.007 ( 1.364 -4.067 7.378) 8.534 16.251 ( 0.651 -1.413 -14.006) 14.092 16.251 ( 0.651 -1.413 14.006) 14.092 17.192 ( -4.025 4.378 -1.648) 6.171 17.192 ( -4.025 4.378 1.648) 6.171 19.078 ( -2.985 -7.122 -1.289) 7.829 19.078 ( -2.985 -7.122 1.289) 7.829 ======================= Grid point 730 (93/99) ======================= q-point: ( 0.35 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.441 ( -0.250 -6.430 -19.935) 20.947 2.441 ( -0.250 -6.430 19.935) 20.947 4.519 ( -5.416 18.629 -1.144) 19.434 4.519 ( -5.416 18.629 1.144) 19.434 5.355 ( 1.098 17.390 -12.742) 21.587 5.355 ( 1.098 17.390 12.742) 21.587 5.826 ( -1.786 17.688 -7.165) 19.167 5.826 ( -1.786 17.688 7.165) 19.167 7.304 ( -4.430 2.669 -7.374) 9.007 7.304 ( -4.430 2.669 7.374) 9.007 8.134 ( 10.094 -8.365 -15.210) 20.080 8.134 ( 10.094 -8.365 15.210) 20.080 8.881 ( 13.014 -0.128 -2.407) 13.236 8.881 ( 13.014 -0.128 2.407) 13.236 10.735 ( -6.532 4.382 -21.697) 23.078 10.735 ( -6.532 4.382 21.697) 23.078 11.509 ( 1.562 -8.198 -15.888) 17.946 11.509 ( 1.562 -8.198 15.888) 17.946 12.488 ( 3.308 9.426 -13.107) 16.480 12.488 ( 3.308 9.426 13.107) 16.480 14.047 ( -1.120 3.196 -16.375) 16.722 14.047 ( -1.120 3.196 16.375) 16.722 14.984 ( 2.294 -6.188 -4.147) 7.794 14.984 ( 2.294 -6.188 4.147) 7.794 16.242 ( 0.892 -2.612 -11.182) 11.517 16.242 ( 0.892 -2.612 11.182) 11.517 17.192 ( -4.417 9.079 -1.515) 10.209 17.192 ( -4.417 9.079 1.515) 10.209 18.973 ( -0.789 -6.240 -1.555) 6.479 18.973 ( -0.789 -6.240 1.555) 6.479 ======================= Grid point 732 (94/99) ======================= q-point: ( 0.41 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.405 ( 2.793 -4.837 -20.535) 21.281 2.405 ( 2.793 -4.837 20.535) 21.281 4.564 ( -9.215 15.961 -0.699) 18.444 4.564 ( -9.215 15.961 0.699) 18.444 5.457 ( -8.715 15.094 -10.791) 20.499 5.457 ( -8.715 15.094 10.791) 20.499 5.904 ( -8.163 14.139 -7.581) 18.000 5.904 ( -8.163 14.139 7.581) 18.000 7.271 ( -1.846 3.197 -2.162) 4.278 7.271 ( -1.846 3.197 2.162) 4.278 8.184 ( 6.686 -11.581 -15.730) 20.646 8.184 ( 6.686 -11.581 15.730) 20.646 8.997 ( 4.389 -7.601 -2.194) 9.047 8.997 ( 4.389 -7.601 2.194) 9.047 10.698 ( -3.192 5.529 -22.617) 23.501 10.698 ( -3.192 5.529 22.617) 23.501 11.480 ( 4.215 -7.300 -16.666) 18.677 11.480 ( 4.215 -7.300 16.666) 18.676 12.567 ( -4.106 7.112 -13.183) 15.532 12.567 ( -4.106 7.112 13.183) 15.532 14.053 ( -1.622 2.810 -17.183) 17.486 14.053 ( -1.622 2.810 17.183) 17.486 14.972 ( 3.714 -6.433 -0.737) 7.465 14.972 ( 3.714 -6.433 0.737) 7.465 16.236 ( 1.497 -2.593 -8.946) 9.434 16.236 ( 1.497 -2.593 8.946) 9.434 17.202 ( -5.758 9.973 -2.260) 11.736 17.202 ( -5.758 9.973 2.260) 11.736 18.933 ( 2.569 -4.450 -1.654) 5.398 18.933 ( 2.569 -4.450 1.654) 5.398 ======================= Grid point 762 (95/99) ======================= q-point: ( 0.24 0.24 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.521 ( -3.744 -6.485 -19.032) 20.453 2.521 ( -3.744 -6.485 19.032) 20.453 4.492 ( 9.199 15.933 -2.705) 18.595 4.492 ( 9.199 15.933 2.705) 18.595 5.091 ( 10.070 17.442 -18.579) 27.401 5.091 ( 10.070 17.442 18.579) 27.401 5.704 ( 9.800 16.974 -1.100) 19.631 5.704 ( 9.800 16.974 1.100) 19.631 7.367 ( 4.403 7.627 -17.344) 19.452 7.367 ( 4.403 7.627 17.344) 19.452 7.923 ( -2.415 -4.183 -6.532) 8.124 7.923 ( -2.415 -4.183 6.532) 8.124 8.436 ( 8.990 15.572 -1.753) 18.066 8.436 ( 8.990 15.572 1.753) 18.066 10.931 ( -2.113 -3.659 -19.579) 20.029 10.931 ( -2.113 -3.659 19.579) 20.029 11.558 ( -3.275 -5.672 -16.089) 17.371 11.558 ( -3.275 -5.672 16.089) 17.371 12.225 ( 8.233 14.260 -17.324) 23.900 12.225 ( 8.233 14.260 17.324) 23.901 14.048 ( 1.255 2.173 -0.763) 2.623 14.048 ( 1.255 2.173 0.763) 2.623 14.973 ( -1.527 -2.645 -5.699) 6.466 14.973 ( -1.527 -2.645 5.699) 6.466 16.238 ( -0.558 -0.966 -15.808) 15.847 16.238 ( -0.558 -0.966 15.808) 15.847 17.253 ( 1.058 1.832 -0.791) 2.258 17.253 ( 1.058 1.832 0.791) 2.258 19.067 ( -4.064 -7.040 -0.942) 8.183 19.067 ( -4.064 -7.040 0.942) 8.183 ======================= Grid point 764 (96/99) ======================= q-point: ( 0.29 0.24 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.399 ( -2.288 -6.095 -21.463) 22.428 2.399 ( -2.288 -6.095 21.463) 22.428 4.715 ( 1.112 11.661 -1.441) 11.803 4.715 ( 1.112 11.661 1.441) 11.803 5.475 ( 8.685 21.814 -18.020) 29.597 5.475 ( 8.685 21.814 18.020) 29.597 6.003 ( 3.643 17.183 -2.128) 17.694 6.003 ( 3.643 17.183 2.128) 17.694 7.425 ( -4.068 3.761 -12.930) 14.067 7.425 ( -4.068 3.761 12.930) 14.067 7.887 ( 5.753 -8.324 -7.148) 12.388 7.887 ( 5.753 -8.324 7.148) 12.388 8.702 ( 8.748 5.078 -1.650) 10.249 8.702 ( 8.748 5.078 1.650) 10.249 10.829 ( -4.150 -3.715 -19.529) 20.308 10.829 ( -4.150 -3.715 19.529) 20.308 11.446 ( -2.024 -5.736 -17.317) 18.354 11.446 ( -2.024 -5.736 17.317) 18.354 12.527 ( 7.040 14.973 -14.850) 22.232 12.527 ( 7.040 14.973 14.850) 22.232 14.074 ( 0.055 0.879 -6.794) 6.851 14.074 ( 0.055 0.879 6.794) 6.851 14.912 ( -0.713 -4.876 -2.493) 5.522 14.912 ( -0.713 -4.876 2.493) 5.522 16.212 ( -0.290 -2.093 -13.045) 13.215 16.212 ( -0.290 -2.093 13.045) 13.215 17.317 ( 0.230 7.070 -2.136) 7.389 17.317 ( 0.230 7.070 2.136) 7.389 18.935 ( -2.586 -6.642 -0.851) 7.178 18.935 ( -2.586 -6.642 0.851) 7.178 ======================= Grid point 766 (97/99) ======================= q-point: ( 0.35 0.24 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.327 ( 0.478 -4.527 -23.056) 23.501 2.327 ( 0.478 -4.527 23.056) 23.501 4.799 ( -3.011 9.009 -2.160) 9.741 4.799 ( -3.011 9.009 2.160) 9.741 5.768 ( -2.862 21.846 -16.955) 27.801 5.768 ( -2.862 21.846 16.955) 27.801 6.164 ( -3.745 14.083 -2.339) 14.759 6.164 ( -3.745 14.083 2.339) 14.759 7.363 ( -4.830 3.199 -4.631) 7.417 7.363 ( -4.830 3.199 4.631) 7.417 7.919 ( 8.490 -12.109 -9.418) 17.533 7.919 ( 8.490 -12.109 9.418) 17.533 8.841 ( 5.841 -3.348 -0.684) 6.767 8.841 ( 5.841 -3.348 0.684) 6.767 10.742 ( -1.166 -2.861 -19.189) 19.436 10.742 ( -1.166 -2.861 19.189) 19.436 11.381 ( 0.507 -4.063 -17.404) 17.879 11.381 ( 0.507 -4.063 17.404) 17.879 12.730 ( -1.250 13.101 -13.559) 18.896 12.730 ( -1.250 13.101 13.559) 18.896 14.075 ( 0.179 -0.626 -10.967) 10.987 14.075 ( 0.179 -0.626 10.967) 10.987 14.863 ( 1.359 -5.120 -1.298) 5.454 14.863 ( 1.359 -5.120 1.298) 5.454 16.192 ( 0.602 -2.049 -8.371) 8.639 16.192 ( 0.602 -2.049 8.371) 8.639 17.379 ( -2.790 8.423 -2.719) 9.281 17.379 ( -2.790 8.423 2.719) 9.281 18.853 ( 0.524 -5.264 -0.773) 5.346 18.853 ( 0.524 -5.264 0.773) 5.346 ======================= Grid point 798 (98/99) ======================= q-point: ( 0.29 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.300 ( -1.997 -3.459 -24.045) 24.375 2.300 ( -1.997 -3.459 24.045) 24.375 4.869 ( 2.488 4.310 -0.170) 4.979 4.869 ( 2.488 4.310 0.170) 4.979 5.919 ( 11.300 19.573 -16.321) 27.877 5.919 ( 11.300 19.573 16.321) 27.877 6.278 ( 4.947 8.569 -2.076) 10.110 6.278 ( 4.947 8.569 2.076) 10.110 7.461 ( -0.297 -0.514 -12.756) 12.770 7.461 ( -0.297 -0.514 12.756) 12.770 7.733 ( -3.148 -5.452 -2.288) 6.698 7.733 ( -3.148 -5.452 2.288) 6.698 8.765 ( 0.764 1.324 -1.502) 2.143 8.765 ( 0.764 1.324 1.502) 2.143 10.729 ( -2.708 -4.690 -11.710) 12.902 10.729 ( -2.708 -4.690 11.710) 12.902 11.360 ( -1.544 -2.675 -10.539) 10.982 11.360 ( -1.544 -2.675 10.539) 10.982 12.819 ( 6.944 12.027 -12.317) 18.562 12.819 ( 6.944 12.027 12.317) 18.562 14.062 ( -0.957 -1.657 -0.395) 1.954 14.062 ( -0.957 -1.657 0.395) 1.954 14.826 ( -1.846 -3.198 -2.049) 4.223 14.826 ( -1.846 -3.198 2.049) 4.223 16.176 ( -0.725 -1.255 -7.960) 8.091 16.176 ( -0.725 -1.255 7.960) 8.091 17.450 ( 3.028 5.244 -2.241) 6.457 17.450 ( 3.028 5.244 2.241) 6.457 18.819 ( -2.498 -4.327 -0.371) 5.011 18.819 ( -2.498 -4.327 0.371) 5.011 ======================= Grid point 800 (99/99) ======================= q-point: ( 0.35 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.97e-04 1.97e-04 1.25e-05 1.25e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.264 ( 0.928 -1.607 -25.061) 25.129 2.264 ( 0.928 -1.607 25.061) 25.129 4.911 ( -1.429 2.475 -0.815) 2.971 4.911 ( -1.429 2.475 0.815) 2.971 6.163 ( -8.227 14.249 -14.232) 21.755 6.163 ( -8.227 14.249 14.232) 21.755 6.343 ( -1.332 2.307 -4.911) 5.587 6.343 ( -1.332 2.307 4.911) 5.587 7.439 ( -2.275 3.941 -1.656) 4.842 7.439 ( -2.275 3.941 1.656) 4.842 7.683 ( 5.282 -9.149 -1.013) 10.612 7.683 ( 5.282 -9.149 1.013) 10.612 8.774 ( 1.292 -2.237 -1.351) 2.916 8.774 ( 1.292 -2.237 1.351) 2.916 10.676 ( 1.316 -2.279 -7.255) 7.718 10.676 ( 1.316 -2.279 7.255) 7.718 11.333 ( 0.578 -1.000 -6.733) 6.832 11.333 ( 0.578 -1.000 6.733) 6.832 12.954 ( -3.970 6.876 -10.672) 13.302 12.954 ( -3.970 6.876 10.672) 13.302 14.037 ( 1.129 -1.955 -3.582) 4.234 14.037 ( 1.129 -1.955 3.582) 4.234 14.792 ( 1.007 -1.744 -3.909) 4.398 14.792 ( 1.007 -1.744 3.909) 4.398 16.163 ( 0.436 -0.755 -3.535) 3.641 16.163 ( 0.436 -0.755 3.535) 3.641 17.507 ( -2.037 3.527 -1.396) 4.306 17.507 ( -2.037 3.527 1.396) 4.306 18.772 ( 1.283 -2.223 -0.188) 2.573 18.772 ( 1.283 -2.223 0.188) 2.573 =================== 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 3/34680 10.0 8998.034 8998.034 4061.644 -0.000 -0.000 -0.000 3/34680 20.0 2623.218 2623.218 2638.415 -0.000 -0.000 -0.000 3/34680 30.0 968.200 968.200 1052.653 -0.000 -0.000 -0.000 3/34680 40.0 503.157 503.157 538.850 -0.000 -0.000 -0.000 3/34680 50.0 320.552 320.552 330.982 -0.000 -0.000 -0.000 3/34680 60.0 229.004 229.004 227.671 -0.000 -0.000 -0.000 3/34680 70.0 175.048 175.048 168.414 -0.000 -0.000 -0.000 3/34680 80.0 139.723 139.723 130.890 -0.000 -0.000 -0.000 3/34680 90.0 114.953 114.953 105.419 -0.000 -0.000 -0.000 3/34680 100.0 96.760 96.760 87.246 -0.000 -0.000 -0.000 3/34680 110.0 82.950 82.950 73.788 -0.000 -0.000 -0.000 3/34680 120.0 72.200 72.200 63.529 -0.000 -0.000 -0.000 3/34680 130.0 63.662 63.662 55.521 -0.000 -0.000 -0.000 3/34680 140.0 56.763 56.763 49.147 -0.000 -0.000 -0.000 3/34680 150.0 51.106 51.106 43.985 -0.000 -0.000 -0.000 3/34680 160.0 46.406 46.406 39.742 -0.000 -0.000 -0.000 3/34680 170.0 42.454 42.454 36.208 -0.000 -0.000 -0.000 3/34680 180.0 39.095 39.095 33.228 -0.000 -0.000 -0.000 3/34680 190.0 36.212 36.212 30.688 -0.000 -0.000 -0.000 3/34680 200.0 33.716 33.716 28.503 -0.000 -0.000 -0.000 3/34680 210.0 31.537 31.537 26.605 -0.000 -0.000 -0.000 3/34680 220.0 29.621 29.621 24.944 -0.000 -0.000 -0.000 3/34680 230.0 27.924 27.924 23.479 -0.000 -0.000 -0.000 3/34680 240.0 26.412 26.412 22.179 -0.000 -0.000 -0.000 3/34680 250.0 25.057 25.057 21.017 -0.000 -0.000 -0.000 3/34680 260.0 23.837 23.837 19.973 -0.000 -0.000 -0.000 3/34680 270.0 22.731 22.731 19.031 -0.000 -0.000 -0.000 3/34680 280.0 21.726 21.726 18.176 -0.000 -0.000 -0.000 3/34680 290.0 20.808 20.808 17.396 -0.000 -0.000 -0.000 3/34680 300.0 19.967 19.967 16.683 -0.000 -0.000 -0.000 3/34680 310.0 19.192 19.192 16.028 -0.000 -0.000 -0.000 3/34680 320.0 18.478 18.478 15.424 -0.000 -0.000 -0.000 3/34680 330.0 17.816 17.816 14.865 -0.000 -0.000 -0.000 3/34680 340.0 17.201 17.201 14.347 -0.000 -0.000 -0.000 3/34680 350.0 16.629 16.629 13.865 -0.000 -0.000 -0.000 3/34680 360.0 16.095 16.095 13.416 -0.000 -0.000 -0.000 3/34680 370.0 15.595 15.595 12.996 -0.000 -0.000 -0.000 3/34680 380.0 15.126 15.126 12.602 -0.000 -0.000 -0.000 3/34680 390.0 14.685 14.685 12.232 -0.000 -0.000 -0.000 3/34680 400.0 14.270 14.270 11.885 -0.000 -0.000 -0.000 3/34680 410.0 13.879 13.879 11.557 -0.000 -0.000 -0.000 3/34680 420.0 13.509 13.509 11.247 -0.000 -0.000 -0.000 3/34680 430.0 13.160 13.160 10.954 -0.000 -0.000 -0.000 3/34680 440.0 12.828 12.828 10.676 -0.000 -0.000 -0.000 3/34680 450.0 12.513 12.513 10.413 -0.000 -0.000 -0.000 3/34680 460.0 12.214 12.214 10.163 -0.000 -0.000 -0.000 3/34680 470.0 11.929 11.929 9.925 -0.000 -0.000 -0.000 3/34680 480.0 11.657 11.657 9.698 -0.000 -0.000 -0.000 3/34680 490.0 11.398 11.398 9.481 -0.000 -0.000 -0.000 3/34680 500.0 11.151 11.151 9.275 -0.000 -0.000 -0.000 3/34680 510.0 10.914 10.914 9.077 -0.000 -0.000 -0.000 3/34680 520.0 10.687 10.687 8.888 -0.000 -0.000 -0.000 3/34680 530.0 10.470 10.470 8.707 -0.000 -0.000 -0.000 3/34680 540.0 10.262 10.262 8.533 -0.000 -0.000 -0.000 3/34680 550.0 10.062 10.062 8.366 -0.000 -0.000 -0.000 3/34680 560.0 9.870 9.870 8.206 -0.000 -0.000 -0.000 3/34680 570.0 9.685 9.685 8.052 -0.000 -0.000 -0.000 3/34680 580.0 9.507 9.507 7.904 -0.000 -0.000 -0.000 3/34680 590.0 9.336 9.336 7.761 -0.000 -0.000 -0.000 3/34680 600.0 9.171 9.171 7.624 -0.000 -0.000 -0.000 3/34680 610.0 9.012 9.012 7.491 -0.000 -0.000 -0.000 3/34680 620.0 8.858 8.858 7.363 -0.000 -0.000 -0.000 3/34680 630.0 8.710 8.710 7.239 -0.000 -0.000 -0.000 3/34680 640.0 8.567 8.567 7.120 -0.000 -0.000 -0.000 3/34680 650.0 8.428 8.428 7.005 -0.000 -0.000 -0.000 3/34680 660.0 8.294 8.294 6.893 -0.000 -0.000 -0.000 3/34680 670.0 8.164 8.164 6.785 -0.000 -0.000 -0.000 3/34680 680.0 8.039 8.039 6.680 -0.000 -0.000 -0.000 3/34680 690.0 7.917 7.917 6.579 -0.000 -0.000 -0.000 3/34680 700.0 7.799 7.799 6.480 -0.000 -0.000 -0.000 3/34680 710.0 7.684 7.684 6.385 -0.000 -0.000 -0.000 3/34680 720.0 7.573 7.573 6.292 -0.000 -0.000 -0.000 3/34680 730.0 7.465 7.465 6.202 -0.000 -0.000 -0.000 3/34680 740.0 7.360 7.360 6.115 -0.000 -0.000 -0.000 3/34680 750.0 7.258 7.258 6.030 -0.000 -0.000 -0.000 3/34680 760.0 7.159 7.159 5.948 -0.000 -0.000 -0.000 3/34680 770.0 7.062 7.062 5.868 -0.000 -0.000 -0.000 3/34680 780.0 6.969 6.969 5.790 -0.000 -0.000 -0.000 3/34680 790.0 6.877 6.877 5.714 -0.000 -0.000 -0.000 3/34680 800.0 6.788 6.788 5.640 -0.000 -0.000 -0.000 3/34680 810.0 6.702 6.702 5.568 -0.000 -0.000 -0.000 3/34680 820.0 6.617 6.617 5.497 -0.000 -0.000 -0.000 3/34680 830.0 6.535 6.535 5.429 -0.000 -0.000 -0.000 3/34680 840.0 6.455 6.455 5.362 -0.000 -0.000 -0.000 3/34680 850.0 6.377 6.377 5.297 -0.000 -0.000 -0.000 3/34680 860.0 6.300 6.300 5.234 -0.000 -0.000 -0.000 3/34680 870.0 6.226 6.226 5.172 -0.000 -0.000 -0.000 3/34680 880.0 6.153 6.153 5.111 -0.000 -0.000 -0.000 3/34680 890.0 6.082 6.082 5.052 -0.000 -0.000 -0.000 3/34680 900.0 6.013 6.013 4.994 -0.000 -0.000 -0.000 3/34680 910.0 5.945 5.945 4.938 -0.000 -0.000 -0.000 3/34680 920.0 5.878 5.878 4.883 -0.000 -0.000 -0.000 3/34680 930.0 5.814 5.814 4.829 -0.000 -0.000 -0.000 3/34680 940.0 5.750 5.750 4.776 -0.000 -0.000 -0.000 3/34680 950.0 5.688 5.688 4.725 -0.000 -0.000 -0.000 3/34680 960.0 5.628 5.628 4.674 -0.000 -0.000 -0.000 3/34680 970.0 5.568 5.568 4.625 -0.000 -0.000 -0.000 3/34680 980.0 5.510 5.510 4.577 -0.000 -0.000 -0.000 3/34680 990.0 5.453 5.453 4.529 -0.000 -0.000 -0.000 3/34680 1000.0 5.398 5.398 4.483 -0.000 -0.000 -0.000 3/34680 Thermal conductivity related properties were written into "kappa-m17174.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:43:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|