----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:53:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 216 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.194527992884675 0.000000000000000 0.000000000000000 b -2.097263996442337 3.632567798723081 0.000000000000000 c 0.000000000000000 0.000000000000000 6.797414180000000 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 *2 Li 0.66666666666667 0.33333333333333 0.63968648926290 6.941 3 Li 0.33333333333333 0.66666666666667 0.36031351073710 6.941 *4 P 0.33333333333333 0.66666666666667 0.73891840934127 30.974 5 P 0.66666666666667 0.33333333333333 0.26108159065873 30.974 *6 La 0.00000000000000 0.00000000000000 0.00000000000000 138.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.194527992884675 0.000000000000000 0.000000000000000 b -2.097263996442337 3.632567798723081 0.000000000000000 c 0.000000000000000 0.000000000000000 6.797414180000000 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 *2 Li 0.66666666666667 0.33333333333333 0.63968648926290 6.941 > 2 3 Li 0.33333333333333 0.66666666666667 0.36031351073710 6.941 > 3 *4 P 0.33333333333333 0.66666666666667 0.73891840934127 30.974 > 4 5 P 0.66666666666667 0.33333333333333 0.26108159065873 30.974 > 5 *6 La 0.00000000000000 0.00000000000000 0.00000000000000 138.905 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.583583978654024 0.000000000000000 0.000000000000000 b -6.291791989327011 10.897703396169243 0.000000000000000 c 0.000000000000000 0.000000000000000 13.594828359999999 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.25000000000000 6.941 > 1 2 Li 0.33333333333333 0.00000000000000 0.25000000000000 6.941 > 1 3 Li 0.66666666666667 0.00000000000000 0.25000000000000 6.941 > 1 4 Li 0.00000000000000 0.33333333333333 0.25000000000000 6.941 > 1 5 Li 0.33333333333333 0.33333333333333 0.25000000000000 6.941 > 1 6 Li 0.66666666666667 0.33333333333333 0.25000000000000 6.941 > 1 7 Li 0.00000000000000 0.66666666666667 0.25000000000000 6.941 > 1 8 Li 0.33333333333333 0.66666666666667 0.25000000000000 6.941 > 1 9 Li 0.66666666666667 0.66666666666667 0.25000000000000 6.941 > 1 10 Li 0.00000000000000 0.00000000000000 0.75000000000000 6.941 > 1 11 Li 0.33333333333333 0.00000000000000 0.75000000000000 6.941 > 1 12 Li 0.66666666666667 0.00000000000000 0.75000000000000 6.941 > 1 13 Li 0.00000000000000 0.33333333333333 0.75000000000000 6.941 > 1 14 Li 0.33333333333333 0.33333333333333 0.75000000000000 6.941 > 1 15 Li 0.66666666666667 0.33333333333333 0.75000000000000 6.941 > 1 16 Li 0.00000000000000 0.66666666666667 0.75000000000000 6.941 > 1 17 Li 0.33333333333333 0.66666666666667 0.75000000000000 6.941 > 1 18 Li 0.66666666666667 0.66666666666667 0.75000000000000 6.941 > 1 *19 Li 0.22222222222222 0.11111111111111 0.31984324463145 6.941 > 2 20 Li 0.55555555555556 0.11111111111111 0.31984324463145 6.941 > 2 21 Li 0.88888888888889 0.11111111111111 0.31984324463145 6.941 > 2 22 Li 0.22222222222222 0.44444444444444 0.31984324463145 6.941 > 2 23 Li 0.55555555555556 0.44444444444444 0.31984324463145 6.941 > 2 24 Li 0.88888888888889 0.44444444444444 0.31984324463145 6.941 > 2 25 Li 0.22222222222222 0.77777777777778 0.31984324463145 6.941 > 2 26 Li 0.55555555555556 0.77777777777778 0.31984324463145 6.941 > 2 27 Li 0.88888888888889 0.77777777777778 0.31984324463145 6.941 > 2 28 Li 0.22222222222222 0.11111111111111 0.81984324463145 6.941 > 2 29 Li 0.55555555555556 0.11111111111111 0.81984324463145 6.941 > 2 30 Li 0.88888888888889 0.11111111111111 0.81984324463145 6.941 > 2 31 Li 0.22222222222222 0.44444444444444 0.81984324463145 6.941 > 2 32 Li 0.55555555555556 0.44444444444444 0.81984324463145 6.941 > 2 33 Li 0.88888888888889 0.44444444444444 0.81984324463145 6.941 > 2 34 Li 0.22222222222222 0.77777777777778 0.81984324463145 6.941 > 2 35 Li 0.55555555555556 0.77777777777778 0.81984324463145 6.941 > 2 36 Li 0.88888888888889 0.77777777777778 0.81984324463145 6.941 > 2 37 Li 0.11111111111111 0.22222222222222 0.18015675536855 6.941 > 3 38 Li 0.44444444444444 0.22222222222222 0.18015675536855 6.941 > 3 39 Li 0.77777777777778 0.22222222222222 0.18015675536855 6.941 > 3 40 Li 0.11111111111111 0.55555555555556 0.18015675536855 6.941 > 3 41 Li 0.44444444444444 0.55555555555556 0.18015675536855 6.941 > 3 42 Li 0.77777777777778 0.55555555555556 0.18015675536855 6.941 > 3 43 Li 0.11111111111111 0.88888888888889 0.18015675536855 6.941 > 3 44 Li 0.44444444444444 0.88888888888889 0.18015675536855 6.941 > 3 45 Li 0.77777777777778 0.88888888888889 0.18015675536855 6.941 > 3 46 Li 0.11111111111111 0.22222222222222 0.68015675536855 6.941 > 3 47 Li 0.44444444444444 0.22222222222222 0.68015675536855 6.941 > 3 48 Li 0.77777777777778 0.22222222222222 0.68015675536855 6.941 > 3 49 Li 0.11111111111111 0.55555555555556 0.68015675536855 6.941 > 3 50 Li 0.44444444444444 0.55555555555556 0.68015675536855 6.941 > 3 51 Li 0.77777777777778 0.55555555555556 0.68015675536855 6.941 > 3 52 Li 0.11111111111111 0.88888888888889 0.68015675536855 6.941 > 3 53 Li 0.44444444444444 0.88888888888889 0.68015675536855 6.941 > 3 54 Li 0.77777777777778 0.88888888888889 0.68015675536855 6.941 > 3 *55 P 0.11111111111111 0.22222222222222 0.36945920467064 30.974 > 4 56 P 0.44444444444444 0.22222222222222 0.36945920467064 30.974 > 4 57 P 0.77777777777778 0.22222222222222 0.36945920467064 30.974 > 4 58 P 0.11111111111111 0.55555555555556 0.36945920467064 30.974 > 4 59 P 0.44444444444444 0.55555555555556 0.36945920467064 30.974 > 4 60 P 0.77777777777778 0.55555555555556 0.36945920467064 30.974 > 4 61 P 0.11111111111111 0.88888888888889 0.36945920467064 30.974 > 4 62 P 0.44444444444444 0.88888888888889 0.36945920467064 30.974 > 4 63 P 0.77777777777778 0.88888888888889 0.36945920467064 30.974 > 4 64 P 0.11111111111111 0.22222222222222 0.86945920467064 30.974 > 4 65 P 0.44444444444444 0.22222222222222 0.86945920467064 30.974 > 4 66 P 0.77777777777778 0.22222222222222 0.86945920467064 30.974 > 4 67 P 0.11111111111111 0.55555555555556 0.86945920467064 30.974 > 4 68 P 0.44444444444444 0.55555555555556 0.86945920467064 30.974 > 4 69 P 0.77777777777778 0.55555555555556 0.86945920467064 30.974 > 4 70 P 0.11111111111111 0.88888888888889 0.86945920467064 30.974 > 4 71 P 0.44444444444444 0.88888888888889 0.86945920467064 30.974 > 4 72 P 0.77777777777778 0.88888888888889 0.86945920467064 30.974 > 4 73 P 0.22222222222222 0.11111111111111 0.13054079532936 30.974 > 5 74 P 0.55555555555556 0.11111111111111 0.13054079532936 30.974 > 5 75 P 0.88888888888889 0.11111111111111 0.13054079532936 30.974 > 5 76 P 0.22222222222222 0.44444444444444 0.13054079532936 30.974 > 5 77 P 0.55555555555556 0.44444444444444 0.13054079532936 30.974 > 5 78 P 0.88888888888889 0.44444444444444 0.13054079532936 30.974 > 5 79 P 0.22222222222222 0.77777777777778 0.13054079532936 30.974 > 5 80 P 0.55555555555556 0.77777777777778 0.13054079532936 30.974 > 5 81 P 0.88888888888889 0.77777777777778 0.13054079532936 30.974 > 5 82 P 0.22222222222222 0.11111111111111 0.63054079532936 30.974 > 5 83 P 0.55555555555556 0.11111111111111 0.63054079532936 30.974 > 5 84 P 0.88888888888889 0.11111111111111 0.63054079532936 30.974 > 5 85 P 0.22222222222222 0.44444444444444 0.63054079532936 30.974 > 5 86 P 0.55555555555556 0.44444444444444 0.63054079532936 30.974 > 5 87 P 0.88888888888889 0.44444444444444 0.63054079532936 30.974 > 5 88 P 0.22222222222222 0.77777777777778 0.63054079532936 30.974 > 5 89 P 0.55555555555556 0.77777777777778 0.63054079532936 30.974 > 5 90 P 0.88888888888889 0.77777777777778 0.63054079532936 30.974 > 5 *91 La 0.00000000000000 0.00000000000000 0.00000000000000 138.905 > 6 92 La 0.33333333333333 0.00000000000000 0.00000000000000 138.905 > 6 93 La 0.66666666666667 0.00000000000000 0.00000000000000 138.905 > 6 94 La 0.00000000000000 0.33333333333333 0.00000000000000 138.905 > 6 95 La 0.33333333333333 0.33333333333333 0.00000000000000 138.905 > 6 96 La 0.66666666666667 0.33333333333333 0.00000000000000 138.905 > 6 97 La 0.00000000000000 0.66666666666667 0.00000000000000 138.905 > 6 98 La 0.33333333333333 0.66666666666667 0.00000000000000 138.905 > 6 99 La 0.66666666666667 0.66666666666667 0.00000000000000 138.905 > 6 100 La 0.00000000000000 0.00000000000000 0.50000000000000 138.905 > 6 101 La 0.33333333333333 0.00000000000000 0.50000000000000 138.905 > 6 102 La 0.66666666666667 0.00000000000000 0.50000000000000 138.905 > 6 103 La 0.00000000000000 0.33333333333333 0.50000000000000 138.905 > 6 104 La 0.33333333333333 0.33333333333333 0.50000000000000 138.905 > 6 105 La 0.66666666666667 0.33333333333333 0.50000000000000 138.905 > 6 106 La 0.00000000000000 0.66666666666667 0.50000000000000 138.905 > 6 107 La 0.33333333333333 0.66666666666667 0.50000000000000 138.905 > 6 108 La 0.66666666666667 0.66666666666667 0.50000000000000 138.905 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 14.4750326 -0.0000000 0.0000000 0.0000000 14.4750326 0.0000000 0.0000000 0.0000000 12.7247384 -------------------------- Born effective charges -------------------------- 1 Li 1.4151450 0.0000000 0.0000000 0.0000000 1.4151450 0.0000000 0.0000000 0.0000000 1.5842983 2 Li 0.6219177 0.0000000 0.0000000 0.0000000 0.6219177 0.0000000 0.0000000 0.0000000 1.0594124 3 Li 0.6219177 0.0000000 0.0000000 0.0000000 0.6219177 0.0000000 0.0000000 0.0000000 1.0594124 4 P -3.7974826 0.0000000 0.0000000 0.0000000 -3.7974826 0.0000000 0.0000000 0.0000000 -3.6835221 5 P -3.7974826 0.0000000 0.0000000 0.0000000 -3.7974826 0.0000000 0.0000000 0.0000000 -3.6835221 6 La 4.9359847 -0.0000000 0.0000000 0.0000000 4.9359847 0.0000000 0.0000000 0.0000000 3.6639210 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 315 Number of blocks in projector: 250 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: 141 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 78 Use standard eigh solver. Tree of FC basis block matrices: - (315, 307), data: False |-- (78, 74), data: True |-- (96, 96), data: True |-- (141, 137), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.006 Solver_block: 80 / 80 - Time: 0.182 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.190 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 315 Number of blocks in projector: 250 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: 141 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 78 Use standard eigh solver. Tree of FC basis block matrices: - (315, 307), data: False |-- (78, 74), data: True |-- (96, 96), data: True |-- (141, 137), 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 22:53:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:53:23]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.194527992884675 0.000000000000000 0.000000000000000 b -2.097263996442337 3.632567798723081 0.000000000000000 c 0.000000000000000 0.000000000000000 6.797414180000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 2 Li 0.66666666666667 0.33333333333333 0.63968648926290 6.941 3 Li 0.33333333333333 0.66666666666667 0.36031351073710 6.941 4 P 0.33333333333333 0.66666666666667 0.73891840934127 30.974 5 P 0.66666666666667 0.33333333333333 0.26108159065873 30.974 6 La 0.00000000000000 0.00000000000000 0.00000000000000 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.583583978654024 0.000000000000000 0.000000000000000 b -6.291791989327011 10.897703396169243 0.000000000000000 c 0.000000000000000 0.000000000000000 13.594828359999999 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.25000000000000 6.941 > 1 2 Li 0.33333333333333 0.00000000000000 0.25000000000000 6.941 > 1 3 Li 0.66666666666667 0.00000000000000 0.25000000000000 6.941 > 1 4 Li 0.00000000000000 0.33333333333333 0.25000000000000 6.941 > 1 5 Li 0.33333333333333 0.33333333333333 0.25000000000000 6.941 > 1 6 Li 0.66666666666667 0.33333333333333 0.25000000000000 6.941 > 1 7 Li 0.00000000000000 0.66666666666667 0.25000000000000 6.941 > 1 8 Li 0.33333333333333 0.66666666666667 0.25000000000000 6.941 > 1 9 Li 0.66666666666667 0.66666666666667 0.25000000000000 6.941 > 1 10 Li 0.00000000000000 0.00000000000000 0.75000000000000 6.941 > 1 11 Li 0.33333333333333 0.00000000000000 0.75000000000000 6.941 > 1 12 Li 0.66666666666667 0.00000000000000 0.75000000000000 6.941 > 1 13 Li 0.00000000000000 0.33333333333333 0.75000000000000 6.941 > 1 14 Li 0.33333333333333 0.33333333333333 0.75000000000000 6.941 > 1 15 Li 0.66666666666667 0.33333333333333 0.75000000000000 6.941 > 1 16 Li 0.00000000000000 0.66666666666667 0.75000000000000 6.941 > 1 17 Li 0.33333333333333 0.66666666666667 0.75000000000000 6.941 > 1 18 Li 0.66666666666667 0.66666666666667 0.75000000000000 6.941 > 1 19 Li 0.22222222222222 0.11111111111111 0.31984324463145 6.941 > 19 20 Li 0.55555555555556 0.11111111111111 0.31984324463145 6.941 > 19 21 Li 0.88888888888889 0.11111111111111 0.31984324463145 6.941 > 19 22 Li 0.22222222222222 0.44444444444444 0.31984324463145 6.941 > 19 23 Li 0.55555555555556 0.44444444444444 0.31984324463145 6.941 > 19 24 Li 0.88888888888889 0.44444444444444 0.31984324463145 6.941 > 19 25 Li 0.22222222222222 0.77777777777778 0.31984324463145 6.941 > 19 26 Li 0.55555555555556 0.77777777777778 0.31984324463145 6.941 > 19 27 Li 0.88888888888889 0.77777777777778 0.31984324463145 6.941 > 19 28 Li 0.22222222222222 0.11111111111111 0.81984324463145 6.941 > 19 29 Li 0.55555555555556 0.11111111111111 0.81984324463145 6.941 > 19 30 Li 0.88888888888889 0.11111111111111 0.81984324463145 6.941 > 19 31 Li 0.22222222222222 0.44444444444444 0.81984324463145 6.941 > 19 32 Li 0.55555555555556 0.44444444444444 0.81984324463145 6.941 > 19 33 Li 0.88888888888889 0.44444444444444 0.81984324463145 6.941 > 19 34 Li 0.22222222222222 0.77777777777778 0.81984324463145 6.941 > 19 35 Li 0.55555555555556 0.77777777777778 0.81984324463145 6.941 > 19 36 Li 0.88888888888889 0.77777777777778 0.81984324463145 6.941 > 19 37 Li 0.11111111111111 0.22222222222222 0.18015675536855 6.941 > 37 38 Li 0.44444444444444 0.22222222222222 0.18015675536855 6.941 > 37 39 Li 0.77777777777778 0.22222222222222 0.18015675536855 6.941 > 37 40 Li 0.11111111111111 0.55555555555556 0.18015675536855 6.941 > 37 41 Li 0.44444444444444 0.55555555555556 0.18015675536855 6.941 > 37 42 Li 0.77777777777778 0.55555555555556 0.18015675536855 6.941 > 37 43 Li 0.11111111111111 0.88888888888889 0.18015675536855 6.941 > 37 44 Li 0.44444444444444 0.88888888888889 0.18015675536855 6.941 > 37 45 Li 0.77777777777778 0.88888888888889 0.18015675536855 6.941 > 37 46 Li 0.11111111111111 0.22222222222222 0.68015675536855 6.941 > 37 47 Li 0.44444444444444 0.22222222222222 0.68015675536855 6.941 > 37 48 Li 0.77777777777778 0.22222222222222 0.68015675536855 6.941 > 37 49 Li 0.11111111111111 0.55555555555556 0.68015675536855 6.941 > 37 50 Li 0.44444444444444 0.55555555555556 0.68015675536855 6.941 > 37 51 Li 0.77777777777778 0.55555555555556 0.68015675536855 6.941 > 37 52 Li 0.11111111111111 0.88888888888889 0.68015675536855 6.941 > 37 53 Li 0.44444444444444 0.88888888888889 0.68015675536855 6.941 > 37 54 Li 0.77777777777778 0.88888888888889 0.68015675536855 6.941 > 37 55 P 0.11111111111111 0.22222222222222 0.36945920467064 30.974 > 55 56 P 0.44444444444444 0.22222222222222 0.36945920467064 30.974 > 55 57 P 0.77777777777778 0.22222222222222 0.36945920467064 30.974 > 55 58 P 0.11111111111111 0.55555555555556 0.36945920467064 30.974 > 55 59 P 0.44444444444444 0.55555555555556 0.36945920467064 30.974 > 55 60 P 0.77777777777778 0.55555555555556 0.36945920467064 30.974 > 55 61 P 0.11111111111111 0.88888888888889 0.36945920467064 30.974 > 55 62 P 0.44444444444444 0.88888888888889 0.36945920467064 30.974 > 55 63 P 0.77777777777778 0.88888888888889 0.36945920467064 30.974 > 55 64 P 0.11111111111111 0.22222222222222 0.86945920467064 30.974 > 55 65 P 0.44444444444444 0.22222222222222 0.86945920467064 30.974 > 55 66 P 0.77777777777778 0.22222222222222 0.86945920467064 30.974 > 55 67 P 0.11111111111111 0.55555555555556 0.86945920467064 30.974 > 55 68 P 0.44444444444444 0.55555555555556 0.86945920467064 30.974 > 55 69 P 0.77777777777778 0.55555555555556 0.86945920467064 30.974 > 55 70 P 0.11111111111111 0.88888888888889 0.86945920467064 30.974 > 55 71 P 0.44444444444444 0.88888888888889 0.86945920467064 30.974 > 55 72 P 0.77777777777778 0.88888888888889 0.86945920467064 30.974 > 55 73 P 0.22222222222222 0.11111111111111 0.13054079532936 30.974 > 73 74 P 0.55555555555556 0.11111111111111 0.13054079532936 30.974 > 73 75 P 0.88888888888889 0.11111111111111 0.13054079532936 30.974 > 73 76 P 0.22222222222222 0.44444444444444 0.13054079532936 30.974 > 73 77 P 0.55555555555556 0.44444444444444 0.13054079532936 30.974 > 73 78 P 0.88888888888889 0.44444444444444 0.13054079532936 30.974 > 73 79 P 0.22222222222222 0.77777777777778 0.13054079532936 30.974 > 73 80 P 0.55555555555556 0.77777777777778 0.13054079532936 30.974 > 73 81 P 0.88888888888889 0.77777777777778 0.13054079532936 30.974 > 73 82 P 0.22222222222222 0.11111111111111 0.63054079532936 30.974 > 73 83 P 0.55555555555556 0.11111111111111 0.63054079532936 30.974 > 73 84 P 0.88888888888889 0.11111111111111 0.63054079532936 30.974 > 73 85 P 0.22222222222222 0.44444444444444 0.63054079532936 30.974 > 73 86 P 0.55555555555556 0.44444444444444 0.63054079532936 30.974 > 73 87 P 0.88888888888889 0.44444444444444 0.63054079532936 30.974 > 73 88 P 0.22222222222222 0.77777777777778 0.63054079532936 30.974 > 73 89 P 0.55555555555556 0.77777777777778 0.63054079532936 30.974 > 73 90 P 0.88888888888889 0.77777777777778 0.63054079532936 30.974 > 73 91 La 0.00000000000000 0.00000000000000 0.00000000000000 138.905 > 91 92 La 0.33333333333333 0.00000000000000 0.00000000000000 138.905 > 91 93 La 0.66666666666667 0.00000000000000 0.00000000000000 138.905 > 91 94 La 0.00000000000000 0.33333333333333 0.00000000000000 138.905 > 91 95 La 0.33333333333333 0.33333333333333 0.00000000000000 138.905 > 91 96 La 0.66666666666667 0.33333333333333 0.00000000000000 138.905 > 91 97 La 0.00000000000000 0.66666666666667 0.00000000000000 138.905 > 91 98 La 0.33333333333333 0.66666666666667 0.00000000000000 138.905 > 91 99 La 0.66666666666667 0.66666666666667 0.00000000000000 138.905 > 91 100 La 0.00000000000000 0.00000000000000 0.50000000000000 138.905 > 91 101 La 0.33333333333333 0.00000000000000 0.50000000000000 138.905 > 91 102 La 0.66666666666667 0.00000000000000 0.50000000000000 138.905 > 91 103 La 0.00000000000000 0.33333333333333 0.50000000000000 138.905 > 91 104 La 0.33333333333333 0.33333333333333 0.50000000000000 138.905 > 91 105 La 0.66666666666667 0.33333333333333 0.50000000000000 138.905 > 91 106 La 0.00000000000000 0.66666666666667 0.50000000000000 138.905 > 91 107 La 0.33333333333333 0.66666666666667 0.50000000000000 138.905 > 91 108 La 0.66666666666667 0.66666666666667 0.50000000000000 138.905 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 14.4750326 -0.0000000 0.0000000 0.0000000 14.4750326 0.0000000 0.0000000 0.0000000 12.7247384 -------------------------- Born effective charges -------------------------- 1 Li 1.4151450 0.0000000 0.0000000 0.0000000 1.4151450 0.0000000 0.0000000 0.0000000 1.5842983 2 Li 0.6219177 0.0000000 0.0000000 0.0000000 0.6219177 0.0000000 0.0000000 0.0000000 1.0594124 3 Li 0.6219177 0.0000000 0.0000000 0.0000000 0.6219177 0.0000000 0.0000000 0.0000000 1.0594124 4 P -3.7974826 0.0000000 0.0000000 0.0000000 -3.7974826 0.0000000 0.0000000 0.0000000 -3.6835221 5 P -3.7974826 0.0000000 0.0000000 0.0000000 -3.7974826 0.0000000 0.0000000 0.0000000 -3.6835221 6 La 4.9359847 -0.0000000 0.0000000 0.0000000 4.9359847 0.0000000 0.0000000 0.0000000 3.6639210 ---------------------------------------------------------------------------- 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[ 19, 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[ 91, 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 22:53:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:53:30]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.194527992884675 0.000000000000000 0.000000000000000 b -2.097263996442337 3.632567798723081 0.000000000000000 c 0.000000000000000 0.000000000000000 6.797414180000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 2 Li 0.66666666666667 0.33333333333333 0.63968648926290 6.941 3 Li 0.33333333333333 0.66666666666667 0.36031351073710 6.941 4 P 0.33333333333333 0.66666666666667 0.73891840934127 30.974 5 P 0.66666666666667 0.33333333333333 0.26108159065873 30.974 6 La 0.00000000000000 0.00000000000000 0.00000000000000 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.583583978654024 0.000000000000000 0.000000000000000 b -6.291791989327011 10.897703396169243 0.000000000000000 c 0.000000000000000 0.000000000000000 13.594828359999999 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.25000000000000 6.941 > 1 2 Li 0.33333333333333 0.00000000000000 0.25000000000000 6.941 > 1 3 Li 0.66666666666667 0.00000000000000 0.25000000000000 6.941 > 1 4 Li 0.00000000000000 0.33333333333333 0.25000000000000 6.941 > 1 5 Li 0.33333333333333 0.33333333333333 0.25000000000000 6.941 > 1 6 Li 0.66666666666667 0.33333333333333 0.25000000000000 6.941 > 1 7 Li 0.00000000000000 0.66666666666667 0.25000000000000 6.941 > 1 8 Li 0.33333333333333 0.66666666666667 0.25000000000000 6.941 > 1 9 Li 0.66666666666667 0.66666666666667 0.25000000000000 6.941 > 1 10 Li 0.00000000000000 0.00000000000000 0.75000000000000 6.941 > 1 11 Li 0.33333333333333 0.00000000000000 0.75000000000000 6.941 > 1 12 Li 0.66666666666667 0.00000000000000 0.75000000000000 6.941 > 1 13 Li 0.00000000000000 0.33333333333333 0.75000000000000 6.941 > 1 14 Li 0.33333333333333 0.33333333333333 0.75000000000000 6.941 > 1 15 Li 0.66666666666667 0.33333333333333 0.75000000000000 6.941 > 1 16 Li 0.00000000000000 0.66666666666667 0.75000000000000 6.941 > 1 17 Li 0.33333333333333 0.66666666666667 0.75000000000000 6.941 > 1 18 Li 0.66666666666667 0.66666666666667 0.75000000000000 6.941 > 1 19 Li 0.22222222222222 0.11111111111111 0.31984324463145 6.941 > 19 20 Li 0.55555555555556 0.11111111111111 0.31984324463145 6.941 > 19 21 Li 0.88888888888889 0.11111111111111 0.31984324463145 6.941 > 19 22 Li 0.22222222222222 0.44444444444444 0.31984324463145 6.941 > 19 23 Li 0.55555555555556 0.44444444444444 0.31984324463145 6.941 > 19 24 Li 0.88888888888889 0.44444444444444 0.31984324463145 6.941 > 19 25 Li 0.22222222222222 0.77777777777778 0.31984324463145 6.941 > 19 26 Li 0.55555555555556 0.77777777777778 0.31984324463145 6.941 > 19 27 Li 0.88888888888889 0.77777777777778 0.31984324463145 6.941 > 19 28 Li 0.22222222222222 0.11111111111111 0.81984324463145 6.941 > 19 29 Li 0.55555555555556 0.11111111111111 0.81984324463145 6.941 > 19 30 Li 0.88888888888889 0.11111111111111 0.81984324463145 6.941 > 19 31 Li 0.22222222222222 0.44444444444444 0.81984324463145 6.941 > 19 32 Li 0.55555555555556 0.44444444444444 0.81984324463145 6.941 > 19 33 Li 0.88888888888889 0.44444444444444 0.81984324463145 6.941 > 19 34 Li 0.22222222222222 0.77777777777778 0.81984324463145 6.941 > 19 35 Li 0.55555555555556 0.77777777777778 0.81984324463145 6.941 > 19 36 Li 0.88888888888889 0.77777777777778 0.81984324463145 6.941 > 19 37 Li 0.11111111111111 0.22222222222222 0.18015675536855 6.941 > 37 38 Li 0.44444444444444 0.22222222222222 0.18015675536855 6.941 > 37 39 Li 0.77777777777778 0.22222222222222 0.18015675536855 6.941 > 37 40 Li 0.11111111111111 0.55555555555556 0.18015675536855 6.941 > 37 41 Li 0.44444444444444 0.55555555555556 0.18015675536855 6.941 > 37 42 Li 0.77777777777778 0.55555555555556 0.18015675536855 6.941 > 37 43 Li 0.11111111111111 0.88888888888889 0.18015675536855 6.941 > 37 44 Li 0.44444444444444 0.88888888888889 0.18015675536855 6.941 > 37 45 Li 0.77777777777778 0.88888888888889 0.18015675536855 6.941 > 37 46 Li 0.11111111111111 0.22222222222222 0.68015675536855 6.941 > 37 47 Li 0.44444444444444 0.22222222222222 0.68015675536855 6.941 > 37 48 Li 0.77777777777778 0.22222222222222 0.68015675536855 6.941 > 37 49 Li 0.11111111111111 0.55555555555556 0.68015675536855 6.941 > 37 50 Li 0.44444444444444 0.55555555555556 0.68015675536855 6.941 > 37 51 Li 0.77777777777778 0.55555555555556 0.68015675536855 6.941 > 37 52 Li 0.11111111111111 0.88888888888889 0.68015675536855 6.941 > 37 53 Li 0.44444444444444 0.88888888888889 0.68015675536855 6.941 > 37 54 Li 0.77777777777778 0.88888888888889 0.68015675536855 6.941 > 37 55 P 0.11111111111111 0.22222222222222 0.36945920467064 30.974 > 55 56 P 0.44444444444444 0.22222222222222 0.36945920467064 30.974 > 55 57 P 0.77777777777778 0.22222222222222 0.36945920467064 30.974 > 55 58 P 0.11111111111111 0.55555555555556 0.36945920467064 30.974 > 55 59 P 0.44444444444444 0.55555555555556 0.36945920467064 30.974 > 55 60 P 0.77777777777778 0.55555555555556 0.36945920467064 30.974 > 55 61 P 0.11111111111111 0.88888888888889 0.36945920467064 30.974 > 55 62 P 0.44444444444444 0.88888888888889 0.36945920467064 30.974 > 55 63 P 0.77777777777778 0.88888888888889 0.36945920467064 30.974 > 55 64 P 0.11111111111111 0.22222222222222 0.86945920467064 30.974 > 55 65 P 0.44444444444444 0.22222222222222 0.86945920467064 30.974 > 55 66 P 0.77777777777778 0.22222222222222 0.86945920467064 30.974 > 55 67 P 0.11111111111111 0.55555555555556 0.86945920467064 30.974 > 55 68 P 0.44444444444444 0.55555555555556 0.86945920467064 30.974 > 55 69 P 0.77777777777778 0.55555555555556 0.86945920467064 30.974 > 55 70 P 0.11111111111111 0.88888888888889 0.86945920467064 30.974 > 55 71 P 0.44444444444444 0.88888888888889 0.86945920467064 30.974 > 55 72 P 0.77777777777778 0.88888888888889 0.86945920467064 30.974 > 55 73 P 0.22222222222222 0.11111111111111 0.13054079532936 30.974 > 73 74 P 0.55555555555556 0.11111111111111 0.13054079532936 30.974 > 73 75 P 0.88888888888889 0.11111111111111 0.13054079532936 30.974 > 73 76 P 0.22222222222222 0.44444444444444 0.13054079532936 30.974 > 73 77 P 0.55555555555556 0.44444444444444 0.13054079532936 30.974 > 73 78 P 0.88888888888889 0.44444444444444 0.13054079532936 30.974 > 73 79 P 0.22222222222222 0.77777777777778 0.13054079532936 30.974 > 73 80 P 0.55555555555556 0.77777777777778 0.13054079532936 30.974 > 73 81 P 0.88888888888889 0.77777777777778 0.13054079532936 30.974 > 73 82 P 0.22222222222222 0.11111111111111 0.63054079532936 30.974 > 73 83 P 0.55555555555556 0.11111111111111 0.63054079532936 30.974 > 73 84 P 0.88888888888889 0.11111111111111 0.63054079532936 30.974 > 73 85 P 0.22222222222222 0.44444444444444 0.63054079532936 30.974 > 73 86 P 0.55555555555556 0.44444444444444 0.63054079532936 30.974 > 73 87 P 0.88888888888889 0.44444444444444 0.63054079532936 30.974 > 73 88 P 0.22222222222222 0.77777777777778 0.63054079532936 30.974 > 73 89 P 0.55555555555556 0.77777777777778 0.63054079532936 30.974 > 73 90 P 0.88888888888889 0.77777777777778 0.63054079532936 30.974 > 73 91 La 0.00000000000000 0.00000000000000 0.00000000000000 138.905 > 91 92 La 0.33333333333333 0.00000000000000 0.00000000000000 138.905 > 91 93 La 0.66666666666667 0.00000000000000 0.00000000000000 138.905 > 91 94 La 0.00000000000000 0.33333333333333 0.00000000000000 138.905 > 91 95 La 0.33333333333333 0.33333333333333 0.00000000000000 138.905 > 91 96 La 0.66666666666667 0.33333333333333 0.00000000000000 138.905 > 91 97 La 0.00000000000000 0.66666666666667 0.00000000000000 138.905 > 91 98 La 0.33333333333333 0.66666666666667 0.00000000000000 138.905 > 91 99 La 0.66666666666667 0.66666666666667 0.00000000000000 138.905 > 91 100 La 0.00000000000000 0.00000000000000 0.50000000000000 138.905 > 91 101 La 0.33333333333333 0.00000000000000 0.50000000000000 138.905 > 91 102 La 0.66666666666667 0.00000000000000 0.50000000000000 138.905 > 91 103 La 0.00000000000000 0.33333333333333 0.50000000000000 138.905 > 91 104 La 0.33333333333333 0.33333333333333 0.50000000000000 138.905 > 91 105 La 0.66666666666667 0.33333333333333 0.50000000000000 138.905 > 91 106 La 0.00000000000000 0.66666666666667 0.50000000000000 138.905 > 91 107 La 0.33333333333333 0.66666666666667 0.50000000000000 138.905 > 91 108 La 0.66666666666667 0.66666666666667 0.50000000000000 138.905 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 14.4750326 -0.0000000 0.0000000 0.0000000 14.4750326 0.0000000 0.0000000 0.0000000 12.7247384 -------------------------- Born effective charges -------------------------- 1 Li 1.4151450 0.0000000 0.0000000 0.0000000 1.4151450 0.0000000 0.0000000 0.0000000 1.5842983 2 Li 0.6219177 0.0000000 0.0000000 0.0000000 0.6219177 0.0000000 0.0000000 0.0000000 1.0594124 3 Li 0.6219177 0.0000000 0.0000000 0.0000000 0.6219177 0.0000000 0.0000000 0.0000000 1.0594124 4 P -3.7974826 0.0000000 0.0000000 0.0000000 -3.7974826 0.0000000 0.0000000 0.0000000 -3.6835221 5 P -3.7974826 0.0000000 0.0000000 0.0000000 -3.7974826 0.0000000 0.0000000 0.0000000 -3.6835221 6 La 4.9359847 -0.0000000 0.0000000 0.0000000 4.9359847 0.0000000 0.0000000 0.0000000 3.6639210 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 14 14 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.88, Number of G-points: 313, Lambda: 0.34 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/144) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 144 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 3.918 ( 0.000 0.000 0.000) 0.000 3.918 ( 0.000 0.000 0.000) 0.000 4.799 ( 0.000 0.000 0.000) 0.000 5.455 ( 0.000 0.000 0.000) 0.000 5.455 ( 0.000 0.000 0.000) 0.000 6.952 ( 0.000 0.000 0.000) 0.000 6.952 ( 0.000 0.000 0.000) 0.000 7.951 ( 0.000 0.000 0.000) 0.000 9.003 ( 0.000 0.000 0.000) 0.000 10.441 ( 0.000 0.000 0.000) 0.000 10.867 ( 0.000 0.000 0.000) 0.000 12.740 ( 0.000 0.000 0.000) 0.000 12.740 ( 0.000 0.000 0.000) 0.000 13.499 ( 0.000 0.000 0.000) 0.000 13.499 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/144) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( 29.008 16.748 -13.030) 35.940 0.677 ( 29.363 16.953 -16.066) 37.519 1.136 ( 47.755 27.571 15.849) 57.375 3.976 ( 5.030 2.904 -1.701) 6.052 4.643 ( 4.428 2.557 -8.253) 9.709 4.855 ( 4.875 2.815 5.805) 8.086 5.363 ( -7.591 -4.382 9.026) 12.582 5.604 ( 12.544 7.242 4.406) 15.139 7.006 ( 4.411 2.547 -4.378) 6.716 7.882 ( -6.079 -3.510 -0.007) 7.019 8.883 ( -11.506 -6.643 5.815) 14.503 9.061 ( -5.453 -3.148 -9.644) 11.518 10.538 ( 7.509 4.335 0.015) 8.670 10.814 ( -4.141 -2.391 -2.165) 5.249 12.702 ( -3.178 -1.835 0.220) 3.676 12.803 ( 4.967 2.868 4.296) 7.166 13.526 ( 2.213 1.277 -0.214) 2.564 13.592 ( -2.447 -1.413 -1.451) 3.176 ======================= Grid point 2 (3/144) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.303 ( 26.044 15.037 -11.968) 32.367 1.322 ( 27.223 15.717 -13.507) 34.213 2.121 ( 38.229 22.072 10.021) 45.267 4.141 ( 9.251 5.341 -3.217) 11.156 4.823 ( 11.210 6.472 -5.606) 14.106 5.020 ( 9.945 5.741 6.016) 12.963 5.147 ( -10.507 -6.066 12.808) 17.642 5.994 ( 21.174 12.225 7.308) 25.518 7.129 ( 5.878 3.394 -4.869) 8.353 7.669 ( -12.881 -7.437 -0.377) 14.879 8.519 ( -18.754 -10.828 -1.006) 21.679 8.926 ( -6.627 -3.826 -6.028) 9.742 10.697 ( -2.494 -1.440 4.415) 5.271 10.742 ( 6.398 3.694 -7.620) 10.613 12.604 ( -5.284 -3.051 0.303) 6.109 12.923 ( 4.455 2.572 5.865) 7.801 13.527 ( -2.639 -1.524 -2.109) 3.706 13.588 ( 3.021 1.744 -0.283) 3.500 ======================= Grid point 3 (4/144) ======================= q-point: ( 0.21 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.846 ( 21.663 12.507 -10.218) 27.021 1.899 ( 23.294 13.449 -9.650) 28.576 2.859 ( 27.088 15.639 2.795) 31.404 4.362 ( 8.383 4.840 -0.983) 9.730 4.944 ( -5.200 -3.002 8.108) 10.089 5.078 ( 9.548 5.512 6.413) 12.754 5.350 ( 19.304 11.145 0.635) 22.299 6.535 ( 25.535 14.743 8.096) 30.577 7.255 ( 4.972 2.870 -2.407) 6.225 7.294 ( -19.796 -11.429 -1.846) 22.933 8.102 ( -16.733 -9.661 -3.407) 19.620 8.760 ( -7.844 -4.529 -4.251) 10.006 10.601 ( -4.130 -2.384 -0.316) 4.779 10.915 ( 6.797 3.924 -3.047) 8.419 12.471 ( -6.189 -3.573 0.222) 7.150 12.959 ( -1.790 -1.033 2.446) 3.202 13.504 ( 0.923 0.533 0.387) 1.134 13.653 ( 2.479 1.431 -0.204) 2.870 ======================= Grid point 4 (5/144) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.280 ( 16.410 9.475 -7.904) 20.532 2.368 ( 17.839 10.300 -5.496) 21.320 3.380 ( 19.383 11.191 -1.320) 22.420 4.407 ( -4.076 -2.354 9.600) 10.692 5.029 ( 12.257 7.076 -7.353) 15.949 5.247 ( 5.294 3.057 8.448) 10.428 5.819 ( 19.932 11.508 3.863) 23.338 6.761 ( -20.373 -11.762 -10.328) 25.692 7.150 ( 21.372 12.339 12.235) 27.544 7.344 ( 2.652 1.531 1.105) 3.256 7.805 ( -7.969 -4.601 -1.628) 9.345 8.580 ( -7.795 -4.500 -3.790) 9.766 10.512 ( -3.779 -2.182 -0.421) 4.384 11.042 ( 4.382 2.530 -2.579) 5.680 12.332 ( -5.922 -3.419 0.027) 6.838 12.861 ( -5.894 -3.403 -2.032) 7.103 13.550 ( 2.408 1.390 3.120) 4.180 13.696 ( 1.307 0.754 -0.056) 1.510 ======================= Grid point 5 (6/144) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.588 ( 10.669 6.160 -5.266) 13.398 2.704 ( 11.740 6.778 -2.279) 13.746 3.753 ( 13.513 7.802 -2.220) 15.760 4.284 ( -5.337 -3.081 8.995) 10.903 5.303 ( -0.763 -0.440 5.438) 5.509 5.374 ( 16.054 9.269 -11.207) 21.662 6.178 ( 10.384 5.995 7.981) 14.404 6.329 ( -14.729 -8.504 -9.252) 19.361 7.372 ( -0.160 -0.092 3.926) 3.931 7.469 ( 5.449 3.146 3.120) 7.023 7.866 ( 12.775 7.376 4.560) 15.440 8.417 ( -6.294 -3.634 -3.921) 8.258 10.431 ( -3.174 -1.832 -0.388) 3.685 11.118 ( 2.450 1.415 -1.773) 3.339 12.211 ( -4.557 -2.631 -0.157) 5.264 12.728 ( -5.229 -3.019 -3.256) 6.860 13.589 ( 0.817 0.472 3.046) 3.189 13.713 ( 0.273 0.157 0.060) 0.321 ======================= Grid point 6 (7/144) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.765 ( 5.004 2.889 -2.585) 6.330 2.902 ( 5.735 3.311 -0.577) 6.648 3.987 ( 6.923 3.997 -1.662) 8.165 4.190 ( -2.822 -1.629 4.744) 5.756 5.225 ( -4.781 -2.761 1.290) 5.670 5.695 ( 10.984 6.342 -8.134) 15.067 6.138 ( -2.665 -1.539 -5.585) 6.377 6.282 ( -0.148 -0.085 7.223) 7.225 7.346 ( -1.619 -0.935 3.971) 4.390 7.595 ( 6.253 3.610 1.569) 7.388 8.128 ( 7.810 4.509 5.022) 10.322 8.303 ( -3.681 -2.125 -5.043) 6.595 10.376 ( -1.552 -0.896 -0.162) 1.800 11.157 ( 1.051 0.607 -0.841) 1.477 12.131 ( -2.432 -1.404 -0.173) 2.814 12.639 ( -2.500 -1.443 -2.048) 3.539 13.590 ( -0.454 -0.262 1.622) 1.705 13.713 ( -0.141 -0.081 0.075) 0.179 ======================= Grid point 7 (8/144) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.821 ( 0.000 0.000 0.000) 0.000 2.967 ( 0.000 0.000 -0.000) 0.000 4.065 ( 0.000 0.000 -0.000) 0.000 4.158 ( 0.000 0.000 -0.000) 0.000 5.159 ( 0.000 0.000 0.000) 0.000 5.827 ( 0.000 0.000 -0.000) 0.000 6.130 ( 0.000 0.000 0.000) 0.000 6.257 ( 0.000 0.000 -0.000) 0.000 7.323 ( 0.000 0.000 0.000) 0.000 7.683 ( 0.000 0.000 0.000) 0.000 8.219 ( -0.000 -0.000 -0.000) 0.000 8.251 ( 0.000 0.000 0.000) 0.000 10.360 ( 0.000 0.000 -0.000) 0.000 11.168 ( 0.000 0.000 -0.000) 0.000 12.103 ( 0.000 0.000 -0.000) 0.000 12.612 ( 0.000 0.000 -0.000) 0.000 13.582 ( 0.000 0.000 0.000) 0.000 13.711 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 16 (9/144) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( 12.961 22.449 0.000) 25.921 1.385 ( 17.847 30.912 0.000) 35.694 1.855 ( 24.005 41.577 0.000) 48.009 4.099 ( 5.457 9.452 0.000) 10.915 4.692 ( 2.480 4.295 0.000) 4.960 4.951 ( 3.861 6.687 0.000) 7.722 5.438 ( -0.029 -0.050 0.000) 0.058 5.699 ( 7.996 13.849 0.000) 15.992 7.103 ( 3.695 6.400 0.000) 7.390 7.744 ( -6.119 -10.598 0.000) 12.237 8.719 ( -7.658 -13.264 0.000) 15.316 8.880 ( -6.001 -10.394 0.000) 12.002 10.674 ( 4.786 8.290 0.000) 9.573 10.735 ( -2.894 -5.013 0.000) 5.789 12.750 ( 0.409 0.708 0.000) 0.817 12.782 ( 0.251 0.434 0.000) 0.501 13.529 ( -2.595 -4.494 0.000) 5.190 13.590 ( 2.623 4.543 0.000) 5.246 ======================= Grid point 17 (10/144) ======================= q-point: ( 0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( 25.343 11.999 -6.725) 28.836 1.914 ( 12.208 26.065 -5.717) 29.344 2.619 ( 23.999 26.847 2.977) 36.133 4.329 ( 7.297 13.452 -2.582) 15.520 4.840 ( 9.535 1.683 5.448) 11.110 5.081 ( 2.702 4.525 1.615) 5.513 5.384 ( -5.933 15.379 3.017) 16.757 6.165 ( 27.613 10.364 3.342) 29.682 7.223 ( 3.119 4.654 -2.088) 5.979 7.463 ( -12.948 -13.184 0.354) 18.483 8.353 ( -19.623 -7.058 -1.717) 20.925 8.726 ( 0.057 -13.888 -2.787) 14.165 10.635 ( -3.342 -3.832 -0.049) 5.085 10.832 ( 5.987 4.165 -1.645) 7.477 12.641 ( -11.322 5.383 -1.306) 12.604 12.880 ( 7.724 -5.424 3.797) 10.173 13.440 ( -0.600 -6.095 -0.732) 6.168 13.681 ( 1.541 5.939 -0.052) 6.135 ======================= Grid point 18 (11/144) ======================= q-point: ( 0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.943 ( 24.838 7.615 -7.516) 27.044 2.325 ( 10.255 19.019 -4.770) 22.128 3.187 ( 18.220 16.643 -0.005) 24.677 4.541 ( -1.568 13.421 0.952) 13.546 4.955 ( 3.279 5.716 3.748) 7.581 5.184 ( 5.879 4.276 6.189) 9.547 5.638 ( 14.782 14.348 0.647) 20.611 6.737 ( 22.900 6.172 0.622) 23.725 7.050 ( -14.923 -9.746 -4.343) 18.345 7.316 ( 3.467 0.934 7.063) 7.923 8.002 ( -15.733 -0.398 -3.212) 16.062 8.586 ( -1.859 -11.652 -2.959) 12.164 10.547 ( -3.202 -2.956 -0.270) 4.366 10.950 ( 5.755 -0.496 -1.865) 6.070 12.496 ( -11.327 4.801 -0.639) 12.319 12.881 ( -1.095 -5.959 0.232) 6.063 13.424 ( 5.762 -6.030 1.219) 8.429 13.748 ( -0.562 5.583 0.353) 5.622 ======================= Grid point 19 (12/144) ======================= q-point: ( 0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.381 ( 18.549 5.426 -6.095) 20.265 2.642 ( 8.437 13.380 -2.687) 16.044 3.590 ( 14.299 9.752 -1.728) 17.394 4.512 ( -13.310 12.468 7.353) 19.664 5.181 ( 13.049 6.836 -5.797) 15.831 5.296 ( 2.592 1.851 5.119) 6.029 6.039 ( 15.222 9.531 5.715) 18.847 6.523 ( -17.233 -11.232 -9.677) 22.733 7.163 ( 9.145 -5.023 0.092) 10.434 7.514 ( 12.775 11.620 12.527) 21.334 7.839 ( -5.567 6.367 -2.916) 8.946 8.441 ( -3.095 -8.676 -3.239) 9.765 10.466 ( -3.240 -2.410 -0.258) 4.047 11.021 ( 5.508 -4.429 -1.654) 7.259 12.359 ( -10.197 5.040 -0.345) 11.379 12.765 ( -4.256 -5.924 -2.477) 7.703 13.486 ( 6.702 -4.792 2.246) 8.540 13.769 ( -2.328 3.913 0.589) 4.591 ======================= Grid point 20 (13/144) ======================= q-point: ( 0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.667 ( 10.049 3.128 -3.762) 11.177 2.876 ( 5.336 9.977 -1.003) 11.359 3.871 ( 10.320 4.732 -2.698) 11.669 4.407 ( -13.443 13.778 6.193) 20.221 5.268 ( -3.791 -3.026 2.793) 5.598 5.464 ( 14.335 -0.944 -7.948) 16.418 6.163 ( -3.104 -8.185 3.150) 9.303 6.346 ( -0.718 10.383 -2.237) 10.646 7.257 ( 8.864 -2.481 1.924) 9.404 7.661 ( -4.534 8.999 4.400) 10.995 8.008 ( 11.421 5.942 2.694) 13.153 8.320 ( -2.527 -5.638 -3.880) 7.296 10.395 ( -2.327 -1.800 -0.130) 2.945 11.056 ( 5.441 -7.148 -1.078) 9.048 12.255 ( -8.242 5.998 -0.173) 10.195 12.653 ( -2.546 -4.288 -2.355) 5.515 13.540 ( 4.116 -3.282 1.667) 5.522 13.751 ( -2.789 1.808 0.380) 3.345 ======================= Grid point 21 (14/144) ======================= q-point: ( 0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.795 ( 3.292 0.372 -1.230) 3.534 3.008 ( -0.208 7.322 -0.193) 7.327 4.030 ( 4.637 0.925 -1.927) 5.106 4.335 ( -11.127 14.566 2.821) 18.545 5.163 ( -2.451 -3.353 0.200) 4.158 5.637 ( 11.143 -9.225 -3.618) 14.912 6.065 ( 1.283 -7.717 1.775) 8.022 6.415 ( -5.218 12.730 -0.245) 13.760 7.367 ( 0.698 4.772 1.755) 5.132 7.683 ( 0.076 3.393 1.286) 3.630 8.172 ( 4.701 -0.263 4.153) 6.278 8.249 ( -0.922 -3.040 -4.952) 5.884 10.358 ( -0.460 -1.004 0.004) 1.105 11.069 ( 5.302 -8.583 -0.364) 10.095 12.200 ( -5.876 7.330 -0.051) 9.395 12.599 ( -0.064 -2.363 -0.857) 2.514 13.562 ( 1.616 -1.813 0.610) 2.504 13.724 ( -1.344 0.503 0.070) 1.437 ======================= Grid point 31 (15/144) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.742 ( 11.653 20.184 0.000) 23.307 2.337 ( 10.295 17.832 0.000) 20.591 3.111 ( 12.800 22.170 0.000) 25.600 4.627 ( 8.670 15.016 0.000) 17.339 4.977 ( 6.275 10.868 0.000) 12.549 5.151 ( 1.286 2.228 0.000) 2.572 5.600 ( 5.415 9.378 0.000) 10.829 6.519 ( 12.915 22.370 0.000) 25.830 7.168 ( -8.559 -14.824 0.000) 17.117 7.266 ( -0.513 -0.888 0.000) 1.025 8.201 ( -4.927 -8.533 0.000) 9.853 8.485 ( -5.279 -9.144 0.000) 10.559 10.560 ( -2.131 -3.690 0.000) 4.261 10.891 ( 1.021 1.768 0.000) 2.042 12.726 ( -1.537 -2.663 0.000) 3.075 12.770 ( -0.655 -1.134 0.000) 1.309 13.331 ( -2.170 -3.759 0.000) 4.341 13.783 ( 2.286 3.959 0.000) 4.572 ======================= Grid point 32 (16/144) ======================= q-point: ( 0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.152 ( 16.107 12.985 -3.211) 20.937 2.644 ( 7.882 14.279 -1.152) 16.350 3.487 ( 11.039 13.718 -0.550) 17.616 4.831 ( -3.227 12.822 -1.393) 13.295 5.135 ( 0.472 10.892 2.162) 11.114 5.255 ( 6.407 4.274 4.191) 8.768 5.859 ( 14.412 8.864 0.889) 16.943 6.607 ( -8.819 -16.184 -3.700) 18.798 7.119 ( -2.242 9.567 -7.628) 12.439 7.323 ( 16.342 5.083 12.359) 21.110 8.053 ( -9.184 4.052 -1.990) 10.234 8.355 ( 0.561 -10.986 -1.162) 11.061 10.490 ( -2.451 -2.728 -0.026) 3.667 10.904 ( 1.961 -3.871 -0.640) 4.386 12.596 ( -10.347 3.940 -0.712) 11.095 12.747 ( -0.523 -7.258 -0.434) 7.289 13.328 ( 5.239 -2.766 0.912) 5.994 13.829 ( -0.556 2.459 0.278) 2.536 ======================= Grid point 33 (17/144) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.507 ( 13.105 6.884 -3.496) 15.211 2.897 ( 6.093 13.048 -0.851) 14.426 3.764 ( 9.002 7.822 -2.068) 12.104 4.803 ( -12.270 13.460 2.542) 18.390 5.276 ( 6.872 1.597 -3.057) 7.689 5.317 ( -3.819 2.049 3.377) 5.494 6.107 ( 1.576 -4.266 6.541) 7.967 6.384 ( 4.611 -0.324 -5.399) 7.107 7.144 ( 2.538 4.635 -2.423) 5.814 7.715 ( 12.129 8.378 10.186) 17.919 7.977 ( -4.134 6.253 -4.786) 8.893 8.272 ( 0.489 -7.848 -1.757) 8.057 10.422 ( -2.832 -1.993 0.131) 3.465 10.890 ( 3.646 -8.328 -0.795) 9.126 12.474 ( -9.179 5.527 -0.185) 10.716 12.647 ( -2.521 -5.516 -1.454) 6.237 13.413 ( 6.543 -2.167 1.071) 6.975 13.815 ( -2.693 0.603 0.329) 2.779 ======================= Grid point 34 (18/144) ======================= q-point: ( 0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.718 ( 6.681 1.954 -2.006) 7.244 3.097 ( 1.909 12.345 -0.360) 12.497 3.944 ( 6.314 2.150 -3.061) 7.339 4.728 ( -12.998 15.921 2.967) 20.766 5.189 ( -6.131 -4.765 -0.576) 7.786 5.384 ( 7.819 -6.051 -1.683) 10.029 5.994 ( -2.519 -5.517 3.842) 7.180 6.570 ( 3.263 10.633 -0.508) 11.134 7.328 ( 9.224 8.757 -0.485) 12.728 7.782 ( -5.512 3.162 4.370) 7.712 8.068 ( 6.023 -0.627 -0.710) 6.097 8.219 ( 0.260 -4.122 -2.802) 4.991 10.363 ( -1.772 -1.342 0.230) 2.235 10.872 ( 5.410 -10.732 -0.523) 12.030 12.397 ( -7.391 7.471 0.049) 10.509 12.576 ( -0.665 -3.089 -0.921) 3.291 13.491 ( 4.478 -1.456 0.605) 4.747 13.762 ( -2.881 -0.790 0.101) 2.989 ======================= Grid point 35 (19/144) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.783 ( 0.892 -1.545 0.000) 1.784 3.178 ( -5.432 9.408 -0.000) 10.864 4.011 ( 1.660 -2.875 0.000) 3.320 4.691 ( -10.824 18.747 -0.000) 21.648 5.103 ( 1.380 -2.390 -0.000) 2.760 5.422 ( 6.611 -11.450 0.000) 13.221 5.945 ( 0.688 -1.191 0.000) 1.375 6.652 ( -5.508 9.540 0.000) 11.016 7.495 ( -3.348 5.799 0.000) 6.696 7.724 ( -1.137 1.969 0.000) 2.273 8.107 ( 3.567 -6.178 0.000) 7.134 8.199 ( 1.099 -1.904 -0.000) 2.198 10.341 ( 0.260 -0.450 -0.000) 0.519 10.865 ( 6.457 -11.184 0.000) 12.914 12.371 ( -5.236 9.068 0.000) 10.471 12.557 ( 0.949 -1.645 -0.000) 1.899 13.526 ( 1.131 -1.958 -0.000) 2.261 13.727 ( 0.081 -0.140 0.000) 0.162 ======================= Grid point 47 (20/144) ======================= q-point: ( 0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.418 ( 7.521 13.027 0.000) 15.042 2.911 ( 7.613 13.186 0.000) 15.226 3.726 ( 5.973 10.345 0.000) 11.946 4.960 ( 0.668 1.157 0.000) 1.335 5.238 ( 0.494 0.856 0.000) 0.989 5.422 ( 3.533 6.119 0.000) 7.065 6.051 ( 6.852 11.867 0.000) 13.703 6.295 ( -6.613 -11.454 0.000) 13.226 7.193 ( 1.796 3.111 0.000) 3.592 7.604 ( 9.441 16.352 0.000) 18.882 8.116 ( 0.632 1.094 0.000) 1.263 8.173 ( -3.712 -6.430 0.000) 7.425 10.440 ( -1.433 -2.481 0.000) 2.865 10.810 ( -3.077 -5.330 0.000) 6.154 12.612 ( -2.723 -4.716 0.000) 5.446 12.626 ( -1.129 -1.956 0.000) 2.258 13.331 ( 1.562 2.705 0.000) 3.123 13.842 ( -0.618 -1.070 0.000) 1.235 ======================= Grid point 48 (21/144) ======================= q-point: ( 0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.634 ( 6.503 5.620 -1.141) 8.670 3.163 ( 5.865 13.814 -0.215) 15.009 3.882 ( 3.985 3.567 -1.460) 5.544 4.944 ( -2.696 1.788 0.688) 3.307 5.217 ( -0.889 -4.902 -2.844) 5.737 5.347 ( -8.255 -5.519 2.661) 10.280 6.115 ( -8.822 12.280 3.135) 15.442 6.440 ( 19.359 3.664 -0.404) 19.707 7.317 ( 4.363 11.207 -1.964) 12.186 7.817 ( 3.758 1.446 4.482) 6.025 8.042 ( -4.179 -0.866 -3.669) 5.628 8.161 ( 2.355 -2.530 -0.030) 3.456 10.390 ( -2.271 -1.158 0.290) 2.566 10.713 ( 0.562 -9.081 -0.344) 9.105 12.538 ( -2.377 -0.034 -0.080) 2.379 12.581 ( -2.951 -0.006 -0.229) 2.960 13.408 ( 4.264 1.628 0.238) 4.570 13.794 ( -2.601 -2.664 0.033) 3.723 ======================= Grid point 49 (22/144) ======================= q-point: ( 0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.742 ( 2.786 0.530 -0.582) 2.895 3.349 ( -0.821 12.860 -0.045) 12.886 3.934 ( 2.781 -3.493 -1.325) 4.658 4.933 ( -2.154 4.667 0.812) 5.204 5.091 ( -4.695 -4.816 -1.956) 7.005 5.232 ( 3.028 -8.851 1.777) 9.522 6.105 ( -9.971 17.133 1.049) 19.851 6.732 ( 6.718 5.458 0.734) 8.687 7.532 ( 6.406 10.173 -1.045) 12.068 7.795 ( -4.284 -1.211 1.994) 4.878 7.968 ( 1.467 -9.333 -1.049) 9.505 8.170 ( 0.743 -0.996 -0.911) 1.540 10.349 ( -1.529 0.169 0.241) 1.558 10.661 ( 4.398 -10.172 -0.209) 11.084 12.522 ( -2.456 4.112 -0.072) 4.791 12.542 ( -1.525 0.274 -0.006) 1.550 13.488 ( 2.669 1.216 0.125) 2.936 13.722 ( -1.475 -3.220 -0.042) 3.542 ======================= Grid point 62 (23/144) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.717 ( 1.615 2.797 0.000) 3.230 3.425 ( 7.096 12.290 0.000) 14.191 3.886 ( -1.795 -3.109 0.000) 3.590 4.951 ( 0.146 0.253 0.000) 0.292 5.125 ( -2.349 -4.069 0.000) 4.698 5.153 ( -5.732 -9.928 0.000) 11.464 6.477 ( 5.573 9.652 0.000) 11.146 6.524 ( 7.943 13.757 0.000) 15.885 7.533 ( 5.803 10.051 0.000) 11.606 7.789 ( -1.800 -3.117 0.000) 3.599 7.935 ( -5.180 -8.972 0.000) 10.360 8.157 ( 0.412 0.713 0.000) 0.824 10.377 ( -0.105 -0.181 0.000) 0.209 10.557 ( -3.579 -6.200 0.000) 7.159 12.530 ( 0.052 0.091 0.000) 0.105 12.593 ( 0.159 0.275 0.000) 0.317 13.469 ( 2.434 4.215 0.000) 4.867 13.718 ( -2.747 -4.757 0.000) 5.493 ======================= Grid point 63 (24/144) ======================= q-point: ( 0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.744 ( 0.066 -0.115 0.000) 0.133 3.582 ( -5.829 10.097 -0.000) 11.659 3.818 ( 4.231 -7.328 0.000) 8.461 4.973 ( -0.353 0.611 0.000) 0.705 5.021 ( 0.990 -1.714 -0.000) 1.979 5.091 ( 2.579 -4.468 0.000) 5.159 6.513 ( -11.271 19.522 0.000) 22.541 6.761 ( 2.088 -3.617 0.000) 4.176 7.677 ( -2.182 3.779 -0.000) 4.363 7.757 ( 4.717 -8.170 0.000) 9.434 7.768 ( 0.836 -1.449 0.000) 1.673 8.165 ( -0.083 0.144 -0.000) 0.166 10.378 ( -1.576 2.729 -0.000) 3.152 10.491 ( 3.795 -6.574 0.000) 7.591 12.534 ( -0.085 0.148 -0.000) 0.170 12.594 ( -0.978 1.694 0.000) 1.956 13.536 ( -1.854 3.211 -0.000) 3.707 13.645 ( 2.295 -3.975 0.000) 4.590 ======================= Grid point 211 (25/144) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( 0.000 -0.000 34.249) 34.249 0.763 ( 0.000 -0.000 34.249) 34.249 1.268 ( 0.000 0.000 58.813) 58.813 3.952 ( 0.000 -0.000 3.015) 3.015 3.952 ( 0.000 0.000 3.015) 3.015 5.367 ( 0.000 0.000 -7.600) 7.600 5.367 ( 0.000 0.000 -7.600) 7.600 6.794 ( -0.000 0.000 -16.857) 16.857 7.028 ( 0.000 -0.000 6.463) 6.463 7.028 ( 0.000 0.000 6.463) 6.463 8.015 ( 0.000 -0.000 5.238) 5.238 9.013 ( -0.000 -0.000 -2.369) 2.369 10.473 ( -0.000 0.000 2.820) 2.820 12.126 ( -0.000 0.000 -1.086) 1.086 12.731 ( 0.000 -0.000 -0.793) 0.793 12.731 ( 0.000 -0.000 -0.793) 0.793 13.505 ( 0.000 -0.000 0.520) 0.520 13.505 ( 0.000 0.000 0.520) 0.520 ======================= Grid point 212 (26/144) ======================= q-point: ( 0.07 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( 12.528 7.233 20.810) 25.344 1.083 ( 13.212 7.628 34.785) 37.984 1.702 ( 31.695 18.299 34.530) 50.317 3.971 ( 3.115 1.799 1.062) 3.751 4.299 ( 21.097 12.180 -4.251) 24.729 5.119 ( -10.807 -6.239 -3.700) 13.015 5.473 ( 0.675 0.390 0.701) 1.048 6.030 ( -6.892 -3.979 24.281) 25.552 6.980 ( 0.263 0.152 2.309) 2.329 7.528 ( -0.505 -0.292 -29.147) 29.153 8.509 ( 21.276 12.284 -11.320) 27.051 8.900 ( -9.779 -5.646 -1.456) 11.385 10.529 ( 5.104 2.947 2.081) 6.250 11.440 ( -33.105 -19.113 23.164) 44.697 12.698 ( -2.957 -1.707 -0.567) 3.461 12.882 ( 8.136 4.697 1.861) 9.577 13.527 ( 2.018 1.165 0.316) 2.351 13.534 ( -0.877 -0.506 -2.133) 2.361 ======================= Grid point 213 (27/144) ======================= q-point: ( 0.14 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( 23.834 13.760 3.222) 27.709 1.447 ( 18.382 10.613 23.094) 31.367 2.389 ( 26.622 15.370 13.574) 33.604 4.090 ( 7.257 4.190 -1.588) 8.529 4.771 ( 21.516 12.422 0.804) 24.857 5.068 ( 5.305 3.063 -1.235) 6.249 5.396 ( -6.966 -4.022 9.500) 12.448 6.218 ( 17.680 10.208 12.299) 23.834 7.046 ( 5.235 3.023 -2.311) 6.472 7.383 ( -10.592 -6.115 -24.867) 27.712 8.460 ( -19.107 -11.031 -3.910) 22.406 8.797 ( -0.778 -0.449 -2.518) 2.673 10.684 ( 7.273 4.199 0.686) 8.426 10.932 ( -13.493 -7.790 13.643) 20.709 12.604 ( -5.129 -2.961 -0.265) 5.928 13.013 ( 2.077 1.199 1.748) 2.968 13.503 ( -0.190 -0.110 0.321) 0.389 13.586 ( 2.925 1.689 0.088) 3.379 ======================= Grid point 214 (28/144) ======================= q-point: ( 0.21 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.757 ( 24.213 13.979 -2.846) 28.103 1.876 ( 18.643 10.763 13.008) 25.152 2.906 ( 19.754 11.405 1.082) 22.835 4.291 ( 10.145 5.857 -4.319) 12.485 5.194 ( -9.753 -5.631 13.325) 17.446 5.225 ( 9.871 5.699 4.952) 12.428 5.335 ( 24.451 14.117 0.214) 28.235 6.656 ( 13.694 7.906 1.206) 15.858 7.107 ( -8.199 -4.734 -13.388) 16.397 7.194 ( 7.136 4.120 -3.149) 8.821 8.013 ( -17.808 -10.282 -4.524) 21.055 8.705 ( -6.535 -3.773 -0.306) 7.552 10.681 ( -6.400 -3.695 6.754) 10.012 10.880 ( 6.138 3.544 -0.293) 7.094 12.474 ( -6.128 -3.538 0.038) 7.076 12.956 ( -6.048 -3.492 -2.376) 7.377 13.553 ( 3.789 2.188 3.770) 5.775 13.650 ( 2.482 1.433 -0.081) 2.867 ======================= Grid point 215 (29/144) ======================= q-point: ( 0.29 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.267 ( 20.146 11.631 -3.508) 23.526 2.271 ( 15.743 9.089 7.271) 19.578 3.314 ( 16.408 9.473 -4.709) 19.523 4.505 ( 6.346 3.664 -1.898) 7.569 5.021 ( -2.920 -1.686 7.625) 8.337 5.385 ( 4.387 2.533 3.604) 6.217 5.905 ( 23.100 13.337 4.862) 27.113 6.455 ( -19.085 -11.019 -18.117) 28.529 7.346 ( 5.875 3.392 -0.875) 6.840 7.358 ( 16.868 9.739 7.317) 20.807 7.719 ( -5.781 -3.338 -6.679) 9.443 8.536 ( -7.614 -4.396 0.135) 8.793 10.551 ( -5.056 -2.919 3.741) 6.934 11.010 ( 4.939 2.852 -0.265) 5.710 12.335 ( -5.949 -3.435 0.262) 6.874 12.797 ( -6.989 -4.035 -3.564) 8.822 13.629 ( 2.282 1.317 3.819) 4.640 13.694 ( 1.361 0.786 -0.161) 1.579 ======================= Grid point 216 (30/144) ======================= q-point: ( 0.36 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.580 ( 11.327 6.539 4.570) 13.854 2.655 ( 13.764 7.947 -2.140) 16.037 3.646 ( 12.567 7.255 -7.337) 16.260 4.490 ( -5.906 -3.410 9.077) 11.353 5.153 ( 12.543 7.242 -8.372) 16.729 5.387 ( -4.734 -2.733 2.147) 5.873 6.071 ( -9.013 -5.204 -12.991) 16.646 6.343 ( 10.624 6.134 5.874) 13.601 7.444 ( 2.474 1.428 2.600) 3.863 7.493 ( 1.894 1.094 -0.504) 2.244 7.878 ( 11.730 6.772 -4.442) 14.254 8.388 ( -4.693 -2.710 1.888) 5.738 10.450 ( -3.786 -2.186 1.965) 4.793 11.103 ( 3.232 1.866 0.419) 3.755 12.213 ( -4.590 -2.650 0.364) 5.312 12.669 ( -3.884 -2.242 -2.062) 4.936 13.646 ( -0.691 -0.399 2.155) 2.298 13.712 ( 0.309 0.179 -0.175) 0.398 ======================= Grid point 217 (31/144) ======================= q-point: ( 0.43 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.782 ( 6.501 3.753 4.038) 8.524 2.888 ( 6.772 3.910 -0.709) 7.852 3.875 ( 7.493 4.326 -8.271) 11.969 4.338 ( -6.443 -3.720 8.890) 11.592 5.229 ( -6.804 -3.928 -0.762) 7.894 5.469 ( 13.695 7.907 -12.253) 20.005 5.976 ( -0.576 -0.333 -8.048) 8.075 6.440 ( -1.068 -0.617 6.028) 6.153 7.454 ( -1.565 -0.903 5.435) 5.728 7.602 ( 5.776 3.335 -0.753) 6.712 8.027 ( 1.619 0.935 -10.640) 10.803 8.352 ( 1.270 0.733 5.888) 6.068 10.386 ( -1.779 -1.027 0.986) 2.279 11.158 ( 1.717 0.992 0.964) 2.205 12.133 ( -2.353 -1.358 0.412) 2.748 12.624 ( -0.307 -0.177 0.635) 0.727 13.610 ( -2.122 -1.225 0.189) 2.458 13.712 ( -0.170 -0.098 -0.178) 0.266 ======================= Grid point 218 (32/144) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.879 ( 2.147 1.240 5.175) 5.738 2.966 ( 0.284 0.164 -0.072) 0.336 3.982 ( 1.649 0.952 -7.463) 7.702 4.216 ( -4.212 -2.432 5.338) 7.222 5.141 ( -0.671 -0.387 -1.539) 1.723 5.722 ( 7.528 4.346 -9.301) 12.731 5.990 ( 1.128 0.651 -8.443) 8.543 6.376 ( -3.056 -1.764 6.606) 7.490 7.387 ( -3.685 -2.127 5.448) 6.913 7.649 ( -2.516 -1.452 -3.511) 4.557 8.028 ( -0.576 -0.333 -9.692) 9.715 8.398 ( 1.847 1.066 6.208) 6.564 10.367 ( 0.073 0.042 0.619) 0.624 11.184 ( 0.632 0.365 1.380) 1.561 12.109 ( 0.173 0.100 0.516) 0.553 12.643 ( 1.781 1.028 2.787) 3.463 13.568 ( -1.367 -0.789 -1.346) 2.075 13.709 ( -0.076 -0.044 -0.220) 0.237 ======================= Grid point 220 (33/144) ======================= q-point: (-0.43 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.880 ( -2.168 -1.252 7.709) 8.105 2.908 ( -5.191 -2.997 -0.034) 5.995 3.937 ( -5.693 -3.287 -6.127) 8.987 4.150 ( -1.573 -0.908 0.974) 2.061 5.176 ( 2.396 1.384 -3.180) 4.215 5.774 ( -3.339 -1.928 -1.051) 3.997 6.007 ( 0.120 0.069 -11.302) 11.303 6.355 ( 2.029 1.172 8.018) 8.353 7.316 ( -2.039 -1.177 1.477) 2.780 7.528 ( -6.656 -3.843 -4.902) 9.116 7.969 ( -6.195 -3.576 -7.771) 10.562 8.425 ( 1.354 0.781 4.898) 5.141 10.391 ( 2.157 1.245 1.143) 2.741 11.188 ( -0.309 -0.179 1.899) 1.932 12.140 ( 2.507 1.447 0.630) 2.962 12.701 ( 3.352 1.935 3.516) 5.229 13.548 ( -0.551 -0.318 -2.166) 2.257 13.710 ( 0.105 0.061 -0.274) 0.300 ======================= Grid point 221 (34/144) ======================= q-point: (-0.36 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.737 ( -9.759 -5.634 0.611) 11.285 2.774 ( -7.228 -4.173 11.430) 14.153 3.729 ( -12.395 -7.156 -4.349) 14.959 4.146 ( 1.283 0.741 -3.745) 4.027 5.184 ( -2.360 -1.362 -5.284) 5.945 5.580 ( -12.915 -7.457 7.473) 16.681 5.960 ( -5.667 -3.272 -11.945) 13.620 6.499 ( 10.910 6.299 6.329) 14.099 7.299 ( 0.159 0.092 -2.456) 2.463 7.361 ( -10.553 -6.093 -6.375) 13.752 7.759 ( -7.899 -4.561 -4.745) 10.282 8.504 ( 5.710 3.296 3.630) 7.526 10.463 ( 3.990 2.304 2.344) 5.169 11.166 ( -1.713 -0.989 2.493) 3.182 12.219 ( 4.395 2.537 0.563) 5.106 12.788 ( 3.990 2.303 1.966) 5.009 13.535 ( -0.661 -0.382 -1.635) 1.804 13.710 ( -0.194 -0.112 -0.252) 0.337 ======================= Grid point 222 (35/144) ======================= q-point: (-0.29 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.468 ( -13.886 -8.017 3.358) 16.382 2.548 ( -12.707 -7.336 15.617) 21.428 3.374 ( -19.234 -11.105 -1.544) 22.263 4.206 ( 3.729 2.153 -8.075) 9.152 5.087 ( -5.116 -2.954 -5.492) 8.067 5.240 ( -15.755 -9.096 11.201) 21.364 5.722 ( -14.984 -8.651 -5.615) 18.190 6.746 ( -0.284 -0.164 -14.909) 14.912 7.008 ( -8.259 -4.768 3.407) 10.127 7.304 ( -0.075 -0.044 -2.493) 2.495 7.803 ( 10.431 6.022 -1.651) 12.157 8.664 ( 7.873 4.546 3.646) 9.795 10.566 ( 5.023 2.900 4.180) 7.149 11.104 ( -3.825 -2.208 2.966) 5.320 12.334 ( 5.597 3.231 0.229) 6.467 12.862 ( 2.025 1.169 -2.135) 3.166 13.523 ( -0.118 -0.068 0.912) 0.922 13.696 ( -1.121 -0.647 -0.092) 1.297 ======================= Grid point 223 (36/144) ======================= q-point: (-0.21 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.109 ( -17.760 -10.254 8.920) 22.364 2.198 ( -18.159 -10.484 18.745) 28.125 2.838 ( -28.076 -16.210 2.844) 32.544 4.280 ( 1.187 0.685 -7.717) 7.838 4.939 ( -8.475 -4.893 7.100) 12.090 5.003 ( -1.167 -0.674 0.050) 1.349 5.308 ( -20.770 -11.991 -2.571) 24.120 6.320 ( -22.379 -12.920 -13.139) 28.989 7.219 ( 12.761 7.368 -6.530) 16.118 7.285 ( -1.683 -0.972 0.300) 1.966 8.139 ( 17.541 10.127 -0.163) 20.255 8.835 ( 6.528 3.769 2.347) 7.895 10.687 ( 5.056 2.919 6.364) 8.636 11.000 ( -4.393 -2.536 4.573) 6.830 12.466 ( 5.882 3.396 -0.242) 6.796 12.869 ( -1.337 -0.772 -5.176) 5.401 13.536 ( 1.252 0.723 3.028) 3.355 13.657 ( -2.273 -1.312 0.174) 2.630 ======================= Grid point 224 (37/144) ======================= q-point: (-0.14 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.668 ( -20.849 -12.037 16.889) 29.408 1.709 ( -25.886 -14.946 14.461) 33.206 2.133 ( -31.686 -18.294 18.699) 41.089 4.201 ( -7.148 -4.127 1.325) 8.359 4.798 ( -23.118 -13.347 -6.103) 27.383 4.928 ( 6.541 3.777 -6.030) 9.665 5.099 ( 10.527 6.078 13.182) 17.931 5.874 ( -16.575 -9.570 -6.264) 20.139 7.226 ( -3.490 -2.015 3.925) 5.625 7.459 ( 7.992 4.614 -17.270) 19.581 8.526 ( 14.567 8.410 -0.022) 16.820 8.922 ( 0.134 0.077 -4.083) 4.086 10.686 ( -6.181 -3.568 1.782) 7.356 11.054 ( 11.685 6.746 16.885) 21.614 12.593 ( 5.129 2.961 -0.643) 5.957 12.816 ( -2.871 -1.657 -3.451) 4.785 13.569 ( 1.285 0.742 1.684) 2.245 13.597 ( -2.905 -1.677 0.436) 3.383 ======================= Grid point 225 (38/144) ======================= q-point: (-0.07 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( -30.596 -17.665 12.894) 37.609 1.180 ( -21.367 -12.336 26.330) 36.083 1.534 ( -20.046 -11.573 46.723) 52.142 4.039 ( -5.984 -3.455 3.925) 7.947 4.268 ( -22.428 -12.949 -8.348) 27.209 5.143 ( 10.802 6.237 -10.565) 16.347 5.546 ( 1.168 0.674 7.294) 7.417 5.622 ( 25.723 14.851 20.115) 35.873 7.131 ( -4.697 -2.712 6.618) 8.557 7.555 ( -1.465 -0.846 -27.220) 27.273 8.532 ( -22.557 -13.023 -10.357) 28.030 8.932 ( 5.276 3.046 -3.947) 7.259 10.531 ( -5.374 -3.103 2.143) 6.565 11.516 ( 29.558 17.065 24.448) 41.984 12.690 ( 3.222 1.860 -0.837) 3.813 12.764 ( -1.250 -0.722 0.559) 1.548 13.535 ( -2.265 -1.307 0.574) 2.677 13.571 ( -1.852 -1.069 -1.898) 2.859 ======================= Grid point 227 (39/144) ======================= q-point: ( 0.07 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( -5.860 29.402 18.652) 35.309 1.451 ( 6.756 29.296 16.077) 34.093 2.122 ( 25.861 23.882 20.832) 40.904 4.123 ( 0.561 11.986 1.864) 12.143 4.583 ( 9.560 12.824 -4.723) 16.678 4.998 ( 2.148 -1.914 -0.952) 3.030 5.529 ( 5.259 -6.397 8.999) 12.230 5.750 ( 18.890 0.412 2.859) 19.110 7.127 ( -4.625 6.520 1.534) 8.140 7.489 ( -5.215 -4.084 -21.130) 22.144 8.703 ( 3.135 -10.880 -1.188) 11.384 8.746 ( -15.460 3.587 -6.523) 17.159 10.640 ( 3.934 7.349 1.099) 8.408 11.072 ( -14.313 -15.143 18.286) 27.723 12.699 ( -3.624 1.611 -2.697) 4.797 12.831 ( 11.213 -6.153 2.514) 13.035 13.512 ( -3.904 -2.122 -1.084) 4.574 13.609 ( 1.872 5.393 1.352) 5.867 ======================= Grid point 228 (40/144) ======================= q-point: ( 0.14 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( 11.392 19.272 14.535) 26.692 1.875 ( 8.840 27.480 5.644) 29.413 2.713 ( 19.311 17.793 4.776) 26.689 4.285 ( 2.737 14.740 -1.567) 15.074 4.920 ( 21.774 2.130 1.824) 21.954 5.130 ( 7.349 5.301 2.584) 9.422 5.479 ( -8.070 7.593 6.257) 12.725 6.239 ( 32.554 2.694 3.363) 32.838 7.050 ( -7.766 -7.675 -15.656) 19.087 7.386 ( -3.767 5.085 -4.931) 8.023 8.314 ( -23.334 -4.777 -1.937) 23.896 8.685 ( -0.188 -9.503 -0.264) 9.509 10.726 ( -2.450 -3.326 6.221) 7.468 10.843 ( -0.315 1.614 3.118) 3.525 12.609 ( -8.762 3.125 -1.654) 9.449 12.924 ( 5.364 -7.719 0.165) 9.401 13.435 ( 0.911 -5.254 0.281) 5.340 13.703 ( 1.348 7.010 1.930) 7.394 ======================= Grid point 229 (41/144) ======================= q-point: ( 0.21 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.967 ( 18.630 12.270 8.370) 23.826 2.269 ( 9.147 21.056 1.211) 22.989 3.156 ( 15.138 13.821 -2.926) 20.706 4.495 ( 4.494 13.891 -4.164) 15.182 5.103 ( -2.986 0.199 8.776) 9.272 5.326 ( 6.957 4.095 5.618) 9.835 5.649 ( 19.240 13.105 1.443) 23.324 6.640 ( -11.089 -8.136 -13.790) 19.476 6.866 ( 21.459 -4.379 -5.904) 22.684 7.465 ( 4.805 7.225 3.622) 9.402 7.933 ( -18.799 3.440 -2.228) 19.241 8.557 ( -2.833 -10.085 0.392) 10.482 10.602 ( -4.656 -4.066 4.829) 7.844 10.930 ( 4.970 0.860 0.047) 5.044 12.480 ( -9.899 3.594 -0.810) 10.562 12.850 ( -4.315 -6.481 -2.795) 8.272 13.457 ( 7.677 -6.990 1.486) 10.488 13.776 ( -0.779 6.422 2.218) 6.839 ======================= Grid point 230 (42/144) ======================= q-point: ( 0.29 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.378 ( 16.997 7.840 5.400) 19.482 2.597 ( 8.526 15.029 -0.830) 17.299 3.505 ( 12.320 9.197 -5.975) 16.494 4.635 ( -4.512 9.732 2.285) 10.967 5.088 ( 1.753 7.155 0.005) 7.367 5.408 ( -0.025 -0.537 3.664) 3.703 6.137 ( 17.978 10.082 3.169) 20.854 6.251 ( -13.172 -8.679 -14.831) 21.651 7.150 ( 13.054 -7.756 -1.084) 15.223 7.698 ( 13.656 2.261 -3.749) 14.341 7.764 ( -10.408 14.529 3.746) 18.260 8.415 ( -3.248 -6.922 1.090) 7.723 10.495 ( -4.104 -2.694 2.735) 5.619 11.007 ( 5.459 -3.350 0.422) 6.419 12.353 ( -9.463 4.620 -0.160) 10.532 12.708 ( -4.634 -4.760 -2.661) 7.156 13.520 ( 6.975 -6.541 0.848) 9.600 13.797 ( -3.026 4.357 1.871) 5.625 ======================= Grid point 231 (43/144) ======================= q-point: ( 0.36 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.676 ( 10.531 4.635 4.452) 12.337 2.852 ( 6.154 10.766 -1.086) 12.449 3.753 ( 9.518 3.510 -7.917) 12.868 4.562 ( -12.947 10.390 7.818) 18.349 5.251 ( 3.886 -2.246 -6.471) 7.876 5.336 ( 0.691 1.072 -1.436) 1.921 6.045 ( -4.695 1.386 -10.009) 11.142 6.426 ( 4.432 3.493 5.575) 7.932 7.296 ( 13.200 -3.891 1.577) 13.851 7.709 ( -6.828 8.856 -0.712) 11.205 7.946 ( 7.813 -0.111 -6.798) 10.357 8.339 ( -0.084 -1.791 4.598) 4.935 10.412 ( -2.888 -1.622 1.593) 3.676 11.053 ( 5.778 -6.525 0.848) 8.757 12.256 ( -7.989 6.072 0.274) 10.038 12.621 ( -1.191 -2.607 -0.560) 2.921 13.558 ( 3.914 -4.764 0.006) 6.165 13.767 ( -3.801 2.036 0.977) 4.421 ======================= Grid point 232 (44/144) ======================= q-point: ( 0.43 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.835 ( 4.759 1.783 4.726) 6.940 3.000 ( 0.395 7.416 -0.440) 7.439 3.906 ( 6.569 0.076 -8.778) 10.964 4.443 ( -13.955 12.557 6.795) 19.965 5.149 ( -2.525 -3.756 -1.306) 4.711 5.509 ( 11.928 -3.416 -7.610) 14.555 6.027 ( -0.853 0.686 -5.689) 5.793 6.444 ( -3.689 4.302 3.133) 6.476 7.442 ( 1.341 2.423 4.678) 5.436 7.680 ( -2.986 2.166 -1.931) 4.163 7.994 ( 2.347 -3.736 -11.001) 11.853 8.363 ( 2.758 0.197 6.440) 7.008 10.368 ( -0.837 -0.806 0.935) 1.491 11.079 ( 5.803 -8.191 1.195) 10.109 12.204 ( -5.800 7.449 0.469) 9.452 12.609 ( 1.646 -1.382 1.681) 2.729 13.561 ( 0.750 -2.499 -0.707) 2.703 13.727 ( -1.870 0.681 0.204) 2.001 ======================= Grid point 233 (45/144) ======================= q-point: (-0.50 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.881 ( 0.352 -1.094 6.484) 6.585 3.007 ( -5.861 3.759 -0.208) 6.965 3.962 ( 0.105 -2.060 -7.702) 7.974 4.348 ( -12.243 14.539 3.719) 19.368 5.139 ( 2.722 0.291 -1.910) 3.338 5.625 ( 8.874 -9.985 -4.505) 14.097 5.999 ( 0.343 -4.135 -4.390) 6.040 6.435 ( -4.573 8.117 1.925) 9.514 7.383 ( -7.923 -0.160 2.864) 8.426 7.624 ( -4.782 0.177 -4.559) 6.609 7.992 ( 0.452 -2.763 -8.700) 9.139 8.404 ( 1.546 -0.443 6.279) 6.481 10.368 ( 1.285 0.121 0.911) 1.580 11.092 ( 5.416 -8.604 1.603) 10.292 12.206 ( -3.285 8.669 0.529) 9.286 12.641 ( 3.607 -1.187 2.880) 4.766 13.538 ( -0.536 -2.421 -1.577) 2.939 13.724 ( 0.010 1.766 0.090) 1.768 ======================= Grid point 234 (46/144) ======================= q-point: (-0.43 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.817 ( -4.924 -5.227 9.533) 11.936 2.888 ( -9.869 0.393 0.113) 9.877 3.847 ( -8.836 -5.606 -5.077) 11.631 4.327 ( -9.247 18.281 -1.100) 20.516 5.190 ( 0.814 0.128 -4.153) 4.234 5.588 ( -0.400 -12.865 2.799) 13.172 5.985 ( 0.990 -2.825 -10.107) 10.541 6.458 ( 0.687 6.077 5.524) 8.241 7.229 ( -4.239 -6.419 -0.525) 7.710 7.535 ( -8.177 1.247 -7.144) 10.929 7.911 ( -8.062 0.337 -4.701) 9.338 8.428 ( 3.603 -0.852 4.951) 6.182 10.416 ( 3.448 1.310 1.694) 4.059 11.092 ( 4.232 -8.298 2.083) 9.545 12.262 ( -0.940 9.937 0.478) 9.993 12.709 ( 5.543 -1.034 2.591) 6.205 13.496 ( -0.120 -4.922 -2.148) 5.372 13.751 ( -0.460 3.884 0.361) 3.927 ======================= Grid point 235 (47/144) ======================= q-point: (-0.36 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.590 ( -12.129 -10.374 10.427) 19.064 2.703 ( -11.122 -2.350 4.687) 12.295 3.572 ( -15.304 -7.984 -3.308) 17.575 4.381 ( -7.935 21.724 -4.588) 23.579 5.131 ( -5.139 -4.484 -5.221) 8.589 5.374 ( -9.963 -10.318 7.114) 16.010 5.887 ( -9.700 -4.187 -8.730) 13.705 6.636 ( 13.520 4.460 0.572) 14.248 7.128 ( -7.499 -7.403 -3.746) 11.184 7.284 ( -9.846 -7.580 -6.886) 14.206 7.862 ( -2.845 12.614 -0.227) 12.933 8.524 ( 8.695 -1.997 4.056) 9.800 10.503 ( 4.801 1.739 2.994) 5.919 11.067 ( 1.862 -7.651 2.417) 8.237 12.366 ( 0.713 11.380 0.307) 11.406 12.795 ( 5.335 -1.505 -0.032) 5.543 13.443 ( 1.451 -7.428 -1.331) 7.684 13.773 ( -2.311 4.867 0.882) 5.459 ======================= Grid point 236 (48/144) ======================= q-point: (-0.29 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.223 ( -15.544 -15.690 14.993) 26.694 2.443 ( -16.079 -4.304 7.357) 18.198 3.167 ( -23.029 -8.282 -1.396) 24.513 4.457 ( -9.026 20.441 -5.580) 23.032 4.926 ( -8.947 -12.050 -0.397) 15.014 5.145 ( -7.672 0.119 3.201) 8.314 5.611 ( -17.153 -2.142 -1.669) 17.366 6.619 ( -27.448 -9.709 -12.736) 31.778 6.954 ( 17.481 -3.979 -5.951) 18.890 7.296 ( 4.150 2.550 1.265) 5.032 8.044 ( 7.740 14.708 0.621) 16.632 8.660 ( 10.952 -5.681 3.502) 12.825 10.611 ( 5.973 1.575 5.130) 8.029 11.000 ( -1.410 -6.803 2.493) 7.381 12.504 ( 1.272 12.947 0.100) 13.009 12.835 ( 2.063 -4.166 -3.865) 6.046 13.419 ( 4.616 -7.155 0.740) 8.547 13.762 ( -4.466 4.313 1.564) 6.402 ======================= Grid point 237 (49/144) ======================= q-point: (-0.21 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.767 ( -17.420 -19.053 21.252) 33.438 2.042 ( -24.580 -9.015 6.891) 27.072 2.640 ( -31.265 -2.186 5.649) 31.846 4.379 ( -14.541 2.358 1.300) 14.788 4.720 ( -3.458 -4.016 -4.519) 6.965 5.087 ( -5.717 1.190 1.935) 6.151 5.370 ( -13.010 17.480 3.085) 22.008 6.077 ( -22.410 -9.988 -6.288) 25.328 7.149 ( 9.164 -6.150 -9.765) 14.736 7.391 ( 3.308 4.241 -3.490) 6.411 8.378 ( 14.745 11.399 0.358) 18.641 8.762 ( 9.613 -10.580 0.583) 14.307 10.721 ( 2.786 0.717 5.628) 6.321 10.913 ( 1.571 -5.135 6.047) 8.088 12.655 ( 0.328 13.752 -0.511) 13.765 12.793 ( 0.404 -6.510 -3.469) 7.387 13.457 ( 5.958 -4.424 0.712) 7.456 13.705 ( -5.939 2.205 1.965) 6.633 ======================= Grid point 242 (50/144) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.953 ( 2.614 21.698 17.165) 27.790 2.351 ( 5.593 19.677 2.318) 20.587 3.087 ( 11.576 19.614 -2.044) 22.866 4.620 ( 0.757 17.655 -0.458) 17.677 4.969 ( 22.037 3.664 -1.147) 22.369 5.193 ( 5.954 0.117 3.697) 7.010 5.599 ( 3.207 7.329 0.417) 8.011 6.515 ( 17.111 22.900 -1.406) 28.621 6.840 ( -14.458 -11.916 -19.419) 26.984 7.392 ( 3.376 -5.266 2.761) 6.838 8.231 ( -6.343 -4.772 2.581) 8.347 8.501 ( -8.279 -7.447 1.249) 11.206 10.625 ( -3.371 -5.310 5.399) 8.289 10.904 ( -0.646 2.628 1.141) 2.937 12.693 ( -9.101 4.058 -2.986) 10.403 12.761 ( 7.189 -8.272 -0.746) 10.985 13.335 ( -1.843 -4.072 0.333) 4.482 13.812 ( 2.714 3.827 2.532) 5.331 ======================= Grid point 243 (51/144) ======================= q-point: ( 0.21 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.252 ( 9.633 15.806 11.610) 21.850 2.624 ( 6.395 15.364 -0.230) 16.643 3.428 ( 9.403 13.223 -4.726) 16.900 4.785 ( -0.043 13.865 -2.860) 14.157 5.186 ( -1.932 6.064 3.331) 7.183 5.372 ( 8.590 1.076 5.226) 10.112 5.838 ( 19.997 7.550 -2.228) 21.491 6.421 ( -15.862 -11.160 -14.297) 24.095 6.967 ( 8.112 10.365 -5.163) 14.138 7.463 ( 13.042 -2.494 0.254) 13.281 8.091 ( -12.265 8.976 5.580) 16.191 8.351 ( 0.370 -10.076 0.671) 10.105 10.528 ( -3.052 -3.365 3.267) 5.596 10.908 ( 1.194 -3.000 0.933) 3.361 12.573 ( -9.472 4.532 -1.419) 10.596 12.720 ( -2.162 -6.435 -1.871) 7.042 13.339 ( 6.126 -4.139 0.063) 7.393 13.862 ( -0.459 2.275 2.594) 3.481 ======================= Grid point 244 (52/144) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.553 ( 10.244 9.187 7.559) 15.700 2.872 ( 5.981 13.580 -1.223) 14.890 3.663 ( 6.593 6.897 -6.873) 11.759 4.858 ( -5.980 10.979 1.650) 12.610 5.202 ( -0.335 1.610 -2.008) 2.596 5.389 ( -4.754 0.558 2.130) 5.240 6.124 ( -6.330 -4.373 -6.936) 10.359 6.306 ( 18.283 7.188 0.270) 19.647 7.091 ( 5.799 2.903 -2.401) 6.915 7.722 ( 12.952 0.712 -9.353) 15.992 7.977 ( -10.049 5.852 5.013) 12.663 8.304 ( 1.551 -3.477 4.234) 5.694 10.449 ( -3.203 -1.892 2.300) 4.374 10.891 ( 3.438 -7.843 0.937) 8.614 12.470 ( -8.551 5.948 -0.225) 10.419 12.619 ( -2.479 -3.959 -1.030) 4.784 13.419 ( 6.747 -3.259 -0.502) 7.509 13.843 ( -3.154 0.394 2.111) 3.815 ======================= Grid point 245 (53/144) ======================= q-point: ( 0.36 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.760 ( 6.540 3.685 5.726) 9.442 3.079 ( 2.432 12.382 -1.145) 12.670 3.803 ( 5.540 1.796 -9.225) 10.910 4.822 ( -11.423 13.227 5.009) 18.180 5.148 ( -2.683 -5.535 -2.655) 6.700 5.357 ( 1.980 -0.575 -0.888) 2.245 6.027 ( -2.565 -2.655 -1.650) 4.044 6.555 ( 1.829 9.409 -0.165) 9.587 7.328 ( 14.062 6.655 0.146) 15.558 7.815 ( -5.814 1.746 -6.723) 9.058 7.889 ( 1.975 -4.626 -4.749) 6.917 8.317 ( 2.066 -0.776 6.560) 6.922 10.386 ( -2.344 -1.074 1.724) 3.101 10.878 ( 5.686 -10.399 1.094) 11.903 12.401 ( -7.253 7.594 0.337) 10.506 12.572 ( 0.307 -2.168 0.542) 2.256 13.492 ( 4.459 -1.714 -0.520) 4.806 13.777 ( -3.600 -0.829 1.277) 3.909 ======================= Grid point 246 (54/144) ======================= q-point: ( 0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.852 ( 2.256 -0.018 6.163) 6.563 3.168 ( -4.925 9.050 -0.872) 10.340 3.899 ( 4.786 -1.118 -9.466) 10.666 4.752 ( -13.185 16.561 4.978) 21.746 5.095 ( 1.586 -1.448 -0.691) 2.257 5.395 ( 6.318 -7.422 -2.104) 9.971 5.955 ( -2.313 -3.129 0.169) 3.894 6.613 ( -5.051 8.919 -2.769) 10.617 7.530 ( -3.141 4.557 2.798) 6.202 7.691 ( -4.690 0.109 -4.102) 6.232 7.900 ( 5.200 -5.255 -10.658) 12.971 8.355 ( 3.136 -1.035 7.224) 7.943 10.356 ( -0.174 -0.331 1.270) 1.324 10.881 ( 6.899 -10.928 1.401) 12.999 12.375 ( -5.260 8.928 0.416) 10.371 12.575 ( 2.047 -1.842 1.519) 3.145 13.521 ( 0.303 -1.772 -0.451) 1.853 13.735 ( -0.156 0.265 0.722) 0.785 ======================= Grid point 248 (55/144) ======================= q-point: (-0.50 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.835 ( -2.504 -3.544 8.389) 9.445 3.093 ( -11.031 4.221 -0.673) 11.830 3.901 ( -2.545 -3.984 -6.904) 8.368 4.725 ( -11.048 20.646 2.576) 23.557 5.163 ( 3.918 2.907 -2.706) 5.579 5.411 ( 5.623 -10.553 0.355) 11.963 5.912 ( 0.738 -1.542 -3.275) 3.694 6.557 ( -6.903 0.950 -1.498) 7.127 7.351 ( -12.691 -1.358 1.341) 12.834 7.648 ( -4.464 -0.140 -8.357) 9.475 7.963 ( 3.254 1.104 -5.378) 6.381 8.378 ( 1.056 -2.259 7.593) 7.992 10.377 ( 2.285 0.959 1.422) 2.857 10.897 ( 7.062 -10.053 1.703) 12.403 12.399 ( -2.728 9.864 0.261) 10.238 12.606 ( 4.038 -1.962 1.753) 4.819 13.470 ( -2.182 -4.245 -1.284) 4.942 13.773 ( 1.951 2.787 1.098) 3.575 ======================= Grid point 249 (56/144) ======================= q-point: (-0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.682 ( -9.348 -7.924 12.064) 17.196 2.902 ( -13.210 0.617 -0.356) 13.229 3.736 ( -10.908 -5.145 -4.622) 12.915 4.780 ( -8.239 23.195 0.507) 24.620 5.194 ( -4.865 1.626 -5.555) 7.561 5.369 ( -0.477 -7.550 2.966) 8.126 5.931 ( 0.205 -1.813 -9.101) 9.282 6.457 ( 2.689 -7.291 1.111) 7.850 7.188 ( -5.293 2.756 1.758) 6.222 7.467 ( -14.837 -5.945 -11.951) 19.957 8.024 ( -1.077 8.924 0.045) 8.989 8.372 ( 3.657 -5.224 6.448) 9.069 10.444 ( 3.826 1.515 2.107) 4.623 10.920 ( 5.776 -7.858 1.878) 9.932 12.476 ( 0.062 10.370 -0.004) 10.370 12.673 ( 5.851 -2.333 0.807) 6.351 13.380 ( -2.056 -5.955 -1.832) 6.561 13.830 ( 0.665 3.447 1.666) 3.886 ======================= Grid point 250 (57/144) ======================= q-point: (-0.36 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.365 ( -16.245 -10.590 15.057) 24.551 2.666 ( -14.257 -1.897 1.252) 14.437 3.450 ( -17.112 -3.839 -3.786) 17.942 4.851 ( -8.841 13.194 0.733) 15.899 5.054 ( -13.220 7.381 -4.789) 15.880 5.248 ( -5.874 -3.111 2.438) 7.080 5.796 ( -10.142 -4.568 -4.764) 12.101 6.581 ( 17.901 -7.941 -7.140) 20.845 7.039 ( -26.254 -6.191 -10.423) 28.918 7.241 ( 4.130 7.652 2.729) 9.114 8.118 ( 0.281 11.284 3.061) 11.695 8.407 ( 8.805 -9.514 3.748) 13.494 10.529 ( 4.766 0.759 3.304) 5.849 10.931 ( 2.538 -4.814 1.711) 5.705 12.602 ( 2.413 10.492 -0.231) 10.768 12.731 ( 4.214 -5.183 -1.900) 6.945 13.308 ( 0.628 -4.421 -0.819) 4.540 13.852 ( -1.833 2.544 2.232) 3.849 ======================= Grid point 258 (58/144) ======================= q-point: ( 0.21 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.550 ( 3.046 13.496 11.701) 18.120 2.900 ( 6.628 13.279 -0.921) 14.870 3.662 ( 3.632 10.372 -5.582) 12.326 4.971 ( 0.415 4.078 0.724) 4.162 5.239 ( -2.006 -0.530 0.239) 2.088 5.415 ( 9.113 1.407 -1.034) 9.279 5.982 ( 15.737 6.113 -5.224) 17.672 6.264 ( -11.426 -1.806 -3.632) 12.124 7.160 ( -2.953 8.642 -2.645) 9.508 7.497 ( 14.889 6.003 -7.620) 17.771 8.165 ( -4.221 -7.169 -0.616) 8.342 8.242 ( -0.894 4.749 9.134) 10.333 10.467 ( -1.313 -2.961 2.391) 4.026 10.825 ( -3.887 -4.919 1.336) 6.410 12.605 ( -2.037 -4.049 -0.621) 4.575 12.621 ( -2.745 -0.826 -0.427) 2.899 13.318 ( 2.524 2.050 -1.085) 3.428 13.870 ( -0.402 -1.371 2.381) 2.777 ======================= Grid point 259 (59/144) ======================= q-point: ( 0.29 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.714 ( 4.130 6.765 8.279) 11.461 3.142 ( 5.619 13.742 -1.543) 14.927 3.773 ( 1.346 3.896 -8.019) 9.016 4.993 ( -1.222 2.477 2.915) 4.016 5.152 ( -4.085 -4.211 -2.404) 6.340 5.392 ( -4.358 -4.370 1.346) 6.317 6.147 ( -8.382 9.744 -0.500) 12.863 6.420 ( 22.845 4.412 -1.257) 23.301 7.261 ( 3.248 12.744 -3.370) 13.576 7.711 ( 7.804 -2.029 -10.973) 13.617 7.996 ( -8.130 -2.944 0.175) 8.648 8.286 ( 0.950 0.652 8.013) 8.095 10.419 ( -2.125 -1.286 2.230) 3.338 10.721 ( 0.257 -8.804 1.065) 8.872 12.540 ( -2.092 -0.090 0.264) 2.110 12.576 ( -2.973 0.759 -0.249) 3.079 13.404 ( 4.724 1.779 -0.539) 5.077 13.818 ( -2.918 -2.788 2.079) 4.540 ======================= Grid point 260 (60/144) ======================= q-point: ( 0.36 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.815 ( 2.657 1.841 7.004) 7.714 3.326 ( -0.511 12.251 -1.918) 12.411 3.812 ( 2.904 -1.366 -9.072) 9.623 4.988 ( -2.666 3.208 3.329) 5.336 5.065 ( -0.675 -2.589 -0.126) 2.678 5.286 ( -0.662 -7.126 3.069) 7.787 6.112 ( -10.101 14.080 -0.514) 17.337 6.714 ( 4.556 5.270 -1.978) 7.241 7.510 ( 10.379 10.171 -1.927) 14.659 7.744 ( 2.632 -7.319 -13.020) 15.166 7.825 ( -8.309 -2.843 0.455) 8.793 8.298 ( 1.593 -1.147 7.543) 7.794 10.373 ( -2.032 0.028 1.859) 2.755 10.672 ( 4.718 -9.947 1.235) 11.079 12.523 ( -2.209 3.463 0.229) 4.114 12.545 ( -1.274 0.505 0.280) 1.399 13.493 ( 2.695 1.780 0.363) 3.250 13.738 ( -1.896 -3.053 1.528) 3.905 ======================= Grid point 261 (61/144) ======================= q-point: (-0.57 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.836 ( -0.647 -1.412 7.707) 7.862 3.328 ( -9.929 6.498 -1.822) 12.005 3.854 ( 3.512 -3.248 -8.125) 9.429 4.968 ( -2.849 3.955 3.619) 6.071 5.113 ( 5.625 2.629 -0.523) 6.232 5.242 ( 3.738 -6.542 3.229) 8.197 6.074 ( -11.788 16.273 -1.708) 20.167 6.682 ( -8.410 -3.454 -3.611) 9.782 7.562 ( -11.241 -0.237 1.513) 11.345 7.682 ( -1.105 -3.648 -10.586) 11.251 7.849 ( 10.218 1.915 -4.449) 11.308 8.325 ( 2.615 -1.908 8.237) 8.850 10.365 ( 0.362 1.427 1.562) 2.147 10.680 ( 6.908 -8.832 1.488) 11.311 12.525 ( -2.697 5.108 0.244) 5.781 12.546 ( 1.510 -0.290 0.354) 1.578 13.489 ( -3.343 -1.354 0.237) 3.615 13.740 ( 3.580 0.157 1.555) 3.906 ======================= Grid point 262 (62/144) ======================= q-point: (-0.50 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.756 ( -6.085 -3.847 9.676) 12.060 3.150 ( -14.291 1.312 -1.249) 14.405 3.821 ( -3.841 -3.719 -6.781) 8.635 4.980 ( -1.010 4.298 3.741) 5.787 5.213 ( 4.825 -4.025 -3.558) 7.221 5.331 ( 5.946 6.601 1.633) 9.033 6.037 ( -10.782 15.594 -3.878) 19.351 6.426 ( -9.169 -13.001 -1.805) 16.012 7.347 ( -11.507 -1.609 0.998) 11.661 7.616 ( -5.437 0.113 -12.258) 13.410 8.020 ( 7.191 2.666 -2.205) 7.980 8.318 ( -0.783 -3.306 9.211) 9.818 10.408 ( 2.346 1.863 1.851) 3.521 10.734 ( 7.735 -5.551 1.493) 9.637 12.542 ( 0.702 2.512 0.214) 2.617 12.586 ( 2.258 1.055 0.181) 2.499 13.396 ( -4.466 -2.360 -0.816) 5.117 13.816 ( 3.621 1.282 2.017) 4.339 ======================= Grid point 273 (63/144) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.810 ( 0.719 2.924 8.115) 8.656 3.396 ( 6.577 11.466 -2.502) 13.453 3.797 ( -2.953 -1.767 -7.661) 8.398 5.000 ( 0.680 -0.493 4.007) 4.094 5.086 ( -4.831 -2.291 -1.428) 5.534 5.228 ( -1.860 -9.004 4.795) 10.369 6.446 ( 3.228 10.677 -2.825) 11.507 6.505 ( 12.948 10.229 -1.706) 16.589 7.515 ( 1.588 11.314 -3.341) 11.903 7.650 ( 1.210 -3.501 -9.763) 10.442 7.890 ( -4.240 -7.428 -1.313) 8.653 8.291 ( -1.538 -0.461 8.195) 8.350 10.399 ( 0.362 -0.654 1.913) 2.054 10.571 ( -4.018 -5.868 1.265) 7.224 12.529 ( -0.373 -0.235 -0.107) 0.453 12.593 ( 0.371 0.319 -0.051) 0.492 13.475 ( 2.968 4.863 0.568) 5.726 13.740 ( -2.857 -4.813 2.007) 5.946 ======================= Grid point 274 (64/144) ======================= q-point: ( 0.36 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.834 ( 0.127 0.231 7.846) 7.850 3.541 ( -5.297 8.848 -3.639) 10.936 3.740 ( 3.974 -5.509 -6.683) 9.529 5.004 ( -1.192 0.258 2.658) 2.924 5.041 ( 2.674 -0.779 1.584) 3.204 5.145 ( 1.177 -4.603 5.160) 7.014 6.486 ( -10.655 19.190 -2.490) 22.090 6.730 ( 0.559 -4.285 -2.686) 5.088 7.567 ( 4.940 -6.453 -14.565) 16.679 7.687 ( -1.131 3.860 0.884) 4.118 7.769 ( -0.505 -1.692 -0.001) 1.766 8.278 ( 0.837 -0.762 7.460) 7.546 10.397 ( -1.784 2.490 1.662) 3.485 10.507 ( 3.984 -6.384 1.410) 7.656 12.527 ( 0.178 -0.182 -0.572) 0.627 12.596 ( -1.028 1.640 0.087) 1.938 13.552 ( -2.135 3.548 1.388) 4.368 13.665 ( 2.308 -3.862 1.789) 4.842 ======================= Grid point 422 (65/144) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.396 ( 0.000 -0.000 24.910) 24.910 1.396 ( 0.000 0.000 24.910) 24.910 2.429 ( 0.000 -0.000 50.223) 50.223 4.030 ( 0.000 0.000 3.941) 3.941 4.030 ( 0.000 0.000 3.941) 3.941 5.180 ( 0.000 -0.000 -9.092) 9.092 5.180 ( 0.000 0.000 -9.092) 9.092 6.334 ( -0.000 0.000 -25.291) 25.291 7.179 ( 0.000 -0.000 6.939) 6.939 7.179 ( 0.000 0.000 6.939) 6.939 8.135 ( 0.000 -0.000 5.578) 5.578 8.950 ( -0.000 -0.000 -3.354) 3.354 10.544 ( 0.000 0.000 3.503) 3.503 12.097 ( -0.000 0.000 -1.474) 1.474 12.711 ( -0.000 -0.000 -0.980) 0.980 12.711 ( 0.000 0.000 -0.980) 0.980 13.518 ( 0.000 0.000 0.626) 0.626 13.518 ( 0.000 -0.000 0.626) 0.626 ======================= Grid point 423 (66/144) ======================= q-point: ( 0.07 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.275 ( 0.114 0.066 24.883) 24.884 1.696 ( 14.419 8.325 20.829) 26.666 2.503 ( 5.931 3.424 38.911) 39.509 4.010 ( 0.862 0.498 2.355) 2.556 4.309 ( 19.228 11.101 2.421) 22.334 5.013 ( -3.021 -1.744 -3.138) 4.692 5.395 ( 7.854 4.535 -7.444) 11.733 6.243 ( -0.763 -0.440 -5.680) 5.748 7.035 ( -10.790 -6.230 -13.237) 18.178 7.087 ( -3.502 -2.022 6.874) 7.975 8.463 ( 15.214 8.784 1.987) 17.679 8.852 ( -7.642 -4.412 -2.729) 9.236 10.589 ( 4.042 2.334 3.124) 5.617 11.693 ( -26.212 -15.133 5.018) 30.680 12.682 ( -2.729 -1.576 -0.922) 3.284 12.885 ( 9.593 5.538 -0.993) 11.121 13.518 ( -0.484 -0.279 0.192) 0.591 13.537 ( 1.836 1.060 0.592) 2.201 ======================= Grid point 424 (67/144) ======================= q-point: ( 0.14 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.423 ( 12.442 7.183 15.637) 21.235 2.009 ( 13.194 7.617 23.362) 27.890 2.671 ( 8.637 4.986 14.895) 17.926 4.069 ( 4.323 2.496 -0.569) 5.024 4.795 ( 22.324 12.889 -0.021) 25.778 5.080 ( 8.549 4.936 4.201) 10.728 5.501 ( 0.973 0.562 -0.017) 1.124 6.428 ( 15.528 8.965 6.347) 19.021 6.784 ( -10.875 -6.279 -28.693) 31.320 7.052 ( 0.981 0.566 2.910) 3.122 8.398 ( -17.929 -10.351 -1.707) 20.773 8.799 ( 0.929 0.537 1.450) 1.804 10.721 ( 7.013 4.049 2.336) 8.428 11.164 ( -18.589 -10.733 7.925) 22.881 12.594 ( -4.778 -2.759 -0.633) 5.553 12.994 ( -0.966 -0.558 -2.899) 3.106 13.537 ( 3.082 1.780 2.380) 4.282 13.592 ( 2.691 1.554 0.388) 3.132 ======================= Grid point 425 (68/144) ======================= q-point: ( 0.21 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.795 ( 19.081 11.017 6.040) 22.846 2.297 ( 12.045 6.954 23.223) 27.069 2.904 ( 11.991 6.923 -0.348) 13.850 4.203 ( 7.332 4.233 -4.051) 9.386 5.196 ( 11.307 6.528 -3.581) 13.539 5.437 ( -6.182 -3.569 8.544) 11.133 5.454 ( 24.524 14.159 7.228) 29.226 6.416 ( -15.746 -9.091 -22.587) 28.996 6.956 ( 22.671 13.089 -0.734) 26.189 7.139 ( 6.325 3.652 -1.621) 7.482 7.938 ( -19.798 -11.430 -1.985) 22.947 8.738 ( -5.819 -3.360 2.831) 7.292 10.832 ( -8.263 -4.770 6.907) 11.778 10.894 ( 4.602 2.657 1.218) 5.451 12.473 ( -5.742 -3.315 -0.174) 6.632 12.882 ( -7.174 -4.142 -4.133) 9.257 13.633 ( 4.167 2.406 3.279) 5.823 13.650 ( 2.277 1.315 0.103) 2.632 ======================= Grid point 426 (69/144) ======================= q-point: ( 0.29 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.238 ( 19.056 11.002 0.940) 22.024 2.551 ( 10.295 5.944 17.863) 21.457 3.199 ( 13.349 7.707 -5.663) 16.422 4.393 ( 8.998 5.195 -6.990) 12.523 5.258 ( -8.464 -4.887 12.462) 15.838 5.394 ( 6.012 3.471 -1.918) 7.203 5.964 ( 0.047 0.027 -10.111) 10.111 6.088 ( 6.938 4.006 -5.688) 9.825 7.309 ( 7.949 4.589 -2.495) 9.512 7.439 ( 17.959 10.368 -1.819) 20.816 7.574 ( -11.340 -6.547 -3.642) 13.592 8.581 ( -6.959 -4.018 3.562) 8.790 10.642 ( -7.244 -4.182 4.247) 9.381 11.030 ( 5.481 3.164 2.010) 6.640 12.341 ( -5.659 -3.267 0.304) 6.541 12.727 ( -5.669 -3.273 -2.830) 7.132 13.690 ( 1.242 0.717 -0.148) 1.442 13.694 ( 0.882 0.509 2.042) 2.282 ======================= Grid point 427 (70/144) ======================= q-point: ( 0.36 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.625 ( 14.421 8.326 -0.520) 16.660 2.760 ( 8.007 4.623 11.714) 14.923 3.480 ( 10.906 6.297 -7.560) 14.688 4.564 ( 4.145 2.393 -3.524) 5.943 5.118 ( -1.716 -0.991 6.355) 6.656 5.386 ( -7.616 -4.397 -2.336) 9.099 5.781 ( -1.362 -0.787 -13.521) 13.612 6.451 ( 10.268 5.928 4.284) 12.606 7.458 ( 1.577 0.910 -2.712) 3.266 7.470 ( 5.658 3.267 -0.281) 6.539 7.726 ( 7.061 4.077 -8.103) 11.496 8.464 ( -2.723 -1.572 4.152) 5.209 10.501 ( -5.176 -2.988 2.495) 6.477 11.133 ( 3.546 2.047 2.261) 4.677 12.224 ( -4.470 -2.581 0.615) 5.199 12.647 ( -1.209 -0.698 0.035) 1.397 13.673 ( -2.495 -1.441 0.242) 2.892 13.707 ( 0.277 0.160 -0.282) 0.426 ======================= Grid point 428 (71/144) ======================= q-point: ( 0.43 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.876 ( 7.512 4.337 -0.323) 8.681 2.913 ( 5.439 3.140 7.654) 9.900 3.684 ( 7.013 4.049 -8.649) 11.848 4.528 ( -5.963 -3.443 7.563) 10.228 5.197 ( -6.695 -3.865 -2.223) 8.044 5.231 ( 10.014 5.781 -8.643) 14.436 5.813 ( 1.785 1.031 -7.252) 7.539 6.529 ( -1.078 -0.622 2.715) 2.987 7.548 ( 0.982 0.567 3.090) 3.292 7.556 ( 3.104 1.792 -4.202) 5.523 7.812 ( 2.539 1.466 -8.027) 8.545 8.456 ( 1.517 0.876 3.737) 4.128 10.411 ( -2.633 -1.520 1.247) 3.286 11.192 ( 1.762 1.017 2.034) 2.877 12.146 ( -2.329 -1.344 0.689) 2.776 12.661 ( 1.955 1.129 2.704) 3.522 13.598 ( -3.562 -2.057 -1.257) 4.302 13.707 ( -0.172 -0.099 -0.301) 0.361 ======================= Grid point 429 (72/144) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.964 ( 0.347 0.200 -0.090) 0.411 3.009 ( 3.083 1.780 6.306) 7.241 3.790 ( 1.940 1.120 -9.447) 9.708 4.370 ( -7.045 -4.067 8.809) 11.990 5.106 ( -1.437 -0.830 -1.490) 2.230 5.479 ( 10.395 6.002 -12.675) 17.456 5.829 ( -0.494 -0.285 -6.514) 6.539 6.491 ( -1.125 -0.649 4.236) 4.431 7.514 ( -3.797 -2.192 5.704) 7.194 7.527 ( -4.490 -2.592 -7.626) 9.221 7.867 ( 1.396 0.806 -5.070) 5.321 8.497 ( 1.164 0.672 3.316) 3.578 10.382 ( 0.073 0.042 0.681) 0.686 11.219 ( 0.727 0.420 1.742) 1.934 12.122 ( 0.218 0.126 0.644) 0.692 12.715 ( 2.473 1.428 3.629) 4.618 13.532 ( -1.962 -1.133 -1.830) 2.913 13.703 ( -0.096 -0.055 -0.277) 0.298 ======================= Grid point 431 (73/144) ======================= q-point: (-0.43 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.901 ( -5.620 -3.245 -0.611) 6.518 3.051 ( 0.470 0.272 7.512) 7.531 3.757 ( -4.888 -2.822 -9.983) 11.468 4.227 ( -5.299 -3.059 6.189) 8.703 5.110 ( 0.910 0.526 -2.417) 2.636 5.658 ( 4.525 2.612 -9.317) 10.682 5.791 ( -2.701 -1.560 -8.426) 8.985 6.506 ( 2.644 1.527 5.748) 6.509 7.397 ( -5.750 -3.320 5.436) 8.582 7.405 ( -5.608 -3.238 -5.694) 8.623 7.834 ( -5.187 -2.995 -4.971) 7.784 8.499 ( 0.075 0.043 2.235) 2.237 10.417 ( 3.049 1.760 1.143) 3.702 11.227 ( -0.096 -0.055 1.572) 1.576 12.154 ( 2.522 1.456 0.614) 2.976 12.766 ( 1.863 1.076 2.076) 2.989 13.513 ( 0.208 0.120 -0.823) 0.858 13.703 ( 0.089 0.051 -0.269) 0.288 ======================= Grid point 432 (74/144) ======================= q-point: (-0.36 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.726 ( -9.428 -5.443 -1.627) 11.007 3.017 ( -3.917 -2.261 10.455) 11.392 3.585 ( -9.731 -5.618 -8.905) 14.337 4.134 ( -2.853 -1.647 2.508) 4.140 5.106 ( -1.674 -0.967 -1.522) 2.460 5.657 ( -4.781 -2.760 -0.554) 5.548 5.712 ( -4.321 -2.495 -10.622) 11.736 6.579 ( 1.574 0.909 1.112) 2.131 7.258 ( -8.550 -4.937 -2.189) 10.113 7.287 ( -3.397 -1.961 1.462) 4.186 7.671 ( -5.092 -2.940 -3.785) 6.992 8.560 ( 5.527 3.191 1.659) 6.594 10.515 ( 5.409 3.123 2.263) 6.643 11.210 ( -1.584 -0.915 1.371) 2.286 12.232 ( 4.226 2.440 0.548) 4.910 12.792 ( 0.365 0.211 -1.676) 1.728 13.536 ( 1.716 0.991 1.834) 2.701 13.704 ( -0.131 -0.076 -0.257) 0.298 ======================= Grid point 433 (75/144) ======================= q-point: (-0.29 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.489 ( -11.183 -6.457 -1.596) 13.012 2.847 ( -11.747 -6.782 11.027) 17.480 3.333 ( -12.210 -7.050 -2.168) 14.265 4.101 ( -0.024 -0.014 -1.640) 1.640 5.055 ( -1.573 -0.908 3.018) 3.522 5.456 ( -12.098 -6.985 8.443) 16.323 5.577 ( -8.425 -4.864 -8.030) 12.614 6.409 ( -17.561 -10.139 -13.896) 24.582 7.103 ( -2.139 -1.235 4.466) 5.104 7.250 ( -0.069 -0.040 -2.275) 2.276 7.743 ( 10.887 6.286 -3.801) 13.133 8.720 ( 7.616 4.397 1.460) 8.914 10.659 ( 7.170 4.140 3.999) 9.194 11.148 ( -3.816 -2.203 0.892) 4.496 12.340 ( 5.216 3.012 0.316) 6.032 12.786 ( -0.655 -0.378 -4.357) 4.422 13.580 ( 1.871 1.080 3.938) 4.492 13.693 ( -0.940 -0.543 -0.172) 1.099 ======================= Grid point 434 (76/144) ======================= q-point: (-0.21 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.226 ( -11.914 -6.879 1.464) 13.835 2.463 ( -21.991 -12.697 6.381) 26.183 3.042 ( -13.166 -7.601 13.997) 20.664 4.128 ( 2.108 1.217 -5.239) 5.777 5.098 ( 6.558 3.786 8.978) 11.745 5.160 ( -12.633 -7.293 12.236) 19.040 5.266 ( -19.952 -11.519 -1.268) 23.073 5.982 ( -16.095 -9.293 -17.536) 25.552 7.093 ( -0.454 -0.262 -4.932) 4.960 7.265 ( 0.934 0.539 -2.210) 2.459 8.096 ( 18.482 10.671 -3.601) 21.643 8.863 ( 3.972 2.293 0.409) 4.604 10.812 ( 3.713 2.144 4.964) 6.559 11.074 ( 0.417 0.241 1.594) 1.665 12.463 ( 5.434 3.137 -0.077) 6.275 12.777 ( 0.097 0.056 -2.996) 2.998 13.609 ( 0.427 0.247 3.427) 3.462 13.659 ( -2.019 -1.166 0.013) 2.331 ======================= Grid point 435 (77/144) ======================= q-point: (-0.14 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.893 ( -26.187 -15.119 8.600) 31.438 1.948 ( -12.568 -7.256 8.312) 16.724 2.750 ( -12.136 -7.007 30.378) 33.455 4.164 ( 0.019 0.011 -4.111) 4.111 4.727 ( -25.114 -14.499 -0.428) 29.002 4.948 ( -4.557 -2.631 7.426) 9.102 5.385 ( 18.263 10.544 10.722) 23.658 5.700 ( -9.422 -5.440 -8.086) 13.556 7.065 ( -1.782 -1.029 -18.185) 18.301 7.277 ( -0.113 -0.065 0.634) 0.647 8.505 ( 15.593 9.003 -2.298) 18.152 8.855 ( -5.333 -3.079 -1.638) 6.372 10.734 ( -7.218 -4.167 2.346) 8.659 11.298 ( 16.910 9.763 5.821) 20.375 12.580 ( 4.783 2.761 -0.499) 5.545 12.791 ( 0.919 0.530 0.917) 1.402 13.596 ( -1.591 -0.918 0.810) 2.007 13.604 ( -2.673 -1.543 0.258) 3.097 ======================= Grid point 436 (78/144) ======================= q-point: (-0.07 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( -12.697 -7.331 21.197) 25.773 1.658 ( -12.692 -7.328 17.403) 22.752 2.517 ( -7.630 -4.405 43.259) 44.147 4.112 ( -3.933 -2.271 2.121) 5.012 4.220 ( -17.573 -10.146 1.447) 20.343 4.979 ( 6.415 3.704 -3.738) 8.297 5.424 ( -10.551 -6.091 -9.825) 15.651 5.983 ( 26.700 15.415 5.901) 31.390 7.043 ( 1.370 0.791 -17.330) 17.402 7.252 ( -2.192 -1.266 4.256) 4.952 8.488 ( -19.101 -11.028 1.923) 22.140 8.854 ( 7.669 4.428 -3.594) 9.557 10.592 ( -4.361 -2.518 3.090) 5.908 11.756 ( 21.688 12.521 3.362) 25.267 12.672 ( 3.062 1.768 -0.822) 3.630 12.793 ( -1.793 -1.035 1.639) 2.641 13.544 ( -2.461 -1.421 -0.705) 2.928 13.547 ( -2.142 -1.237 0.490) 2.521 ======================= Grid point 438 (79/144) ======================= q-point: ( 0.07 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.534 ( -4.346 23.908 14.251) 28.171 1.925 ( 10.099 14.583 17.278) 24.762 2.639 ( 2.785 9.712 27.183) 29.000 4.158 ( -2.004 12.387 1.173) 12.603 4.523 ( 13.804 8.387 -1.753) 16.247 5.005 ( 6.541 4.374 3.825) 8.750 5.570 ( 0.587 11.904 -6.884) 13.764 5.890 ( 24.239 -24.691 10.002) 36.017 6.939 ( -11.745 -2.823 -21.390) 24.565 7.224 ( -4.087 8.906 0.505) 9.811 8.658 ( -15.171 -1.076 -2.696) 15.446 8.697 ( 6.662 -2.846 0.603) 7.270 10.683 ( 3.402 6.840 2.457) 8.025 11.337 ( -16.639 -18.348 7.081) 25.761 12.650 ( -1.735 -1.343 -1.878) 2.888 12.871 ( 8.457 -5.288 1.270) 10.055 13.496 ( -3.496 -1.355 -0.400) 3.771 13.636 ( 2.674 6.746 1.173) 7.351 ======================= Grid point 439 (80/144) ======================= q-point: ( 0.14 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.769 ( 4.145 23.829 8.437) 25.616 2.232 ( 8.395 14.830 20.938) 26.996 2.812 ( 7.403 9.286 6.253) 13.421 4.258 ( -2.233 15.491 -1.153) 15.693 4.910 ( 25.448 0.901 -1.883) 25.534 5.211 ( 10.364 6.404 4.528) 12.997 5.602 ( -5.292 6.257 3.621) 8.959 6.300 ( 36.601 -7.880 2.641) 37.533 6.625 ( -17.666 -7.378 -21.481) 28.774 7.307 ( 0.294 12.531 -2.814) 12.846 8.282 ( -23.470 -1.338 -0.760) 23.520 8.709 ( 0.914 -8.856 1.891) 9.102 10.815 ( 4.440 4.199 2.772) 6.710 10.957 ( -10.948 -9.151 5.905) 15.442 12.575 ( -6.417 0.952 -1.439) 6.645 12.897 ( 0.873 -7.418 -2.284) 7.811 13.448 ( 3.149 -5.926 0.823) 6.761 13.750 ( 1.297 8.362 2.206) 8.745 ======================= Grid point 440 (81/144) ======================= q-point: ( 0.21 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.120 ( 11.126 19.370 4.614) 22.810 2.492 ( 6.719 11.909 18.952) 23.370 3.078 ( 11.303 10.774 -3.895) 16.094 4.400 ( 1.480 14.799 -4.510) 15.541 5.236 ( 8.728 -0.571 2.160) 9.010 5.405 ( 0.625 2.600 2.975) 4.000 5.732 ( 20.583 8.942 5.870) 23.196 6.217 ( -17.791 -11.423 -22.487) 30.865 6.822 ( 27.654 -3.246 -0.532) 27.849 7.440 ( 4.127 4.125 -4.661) 7.468 7.936 ( -20.645 12.450 1.824) 24.177 8.594 ( -2.153 -10.140 2.832) 10.746 10.715 ( -6.883 -6.101 5.154) 10.543 10.950 ( 5.133 1.524 1.629) 5.597 12.464 ( -8.187 2.366 -0.602) 8.543 12.782 ( -5.155 -5.466 -3.274) 8.196 13.478 ( 7.783 -8.544 0.543) 11.570 13.828 ( -1.523 7.292 2.283) 7.791 ======================= Grid point 441 (82/144) ======================= q-point: ( 0.29 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.496 ( 12.723 14.195 2.696) 19.252 2.701 ( 6.118 8.441 12.646) 16.389 3.365 ( 10.275 8.452 -6.629) 14.865 4.582 ( 2.669 13.004 -5.778) 14.478 5.203 ( -6.588 0.078 8.850) 11.033 5.434 ( -1.550 -0.712 -0.940) 1.947 5.866 ( -10.338 -3.013 -18.222) 21.166 6.245 ( 23.031 6.612 4.376) 24.358 7.122 ( 15.204 -8.361 -1.578) 17.423 7.514 ( 4.532 -0.534 -9.586) 10.617 7.856 ( -8.788 16.798 2.159) 19.080 8.476 ( -1.770 -5.312 4.117) 6.949 10.562 ( -5.585 -3.676 3.211) 7.417 11.036 ( 5.688 -2.913 2.143) 6.741 12.353 ( -8.431 4.139 0.143) 9.393 12.663 ( -2.967 -3.072 -1.402) 4.495 13.522 ( 6.740 -8.229 -0.558) 10.652 13.837 ( -4.451 5.030 1.610) 6.906 ======================= Grid point 442 (83/144) ======================= q-point: ( 0.36 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.803 ( 9.080 9.063 3.198) 13.222 2.867 ( 4.876 6.488 6.204) 10.215 3.576 ( 8.004 2.939 -7.880) 11.610 4.681 ( -5.696 9.515 1.585) 11.202 5.147 ( 0.052 0.917 -0.669) 1.136 5.308 ( -6.528 -1.111 -2.155) 6.964 5.822 ( 0.335 4.357 -10.341) 11.227 6.521 ( 3.833 2.108 3.501) 5.603 7.321 ( 17.398 -3.995 0.706) 17.865 7.584 ( 1.659 1.064 -9.784) 9.980 7.856 ( -4.785 5.426 -1.664) 7.424 8.440 ( 0.546 -0.537 4.338) 4.405 10.452 ( -4.037 -1.888 1.904) 4.846 11.087 ( 5.828 -6.448 2.132) 8.949 12.265 ( -7.584 5.961 0.520) 9.660 12.630 ( 1.215 -1.210 1.368) 2.194 13.543 ( 3.833 -5.921 -1.322) 7.176 13.786 ( -5.387 2.774 0.766) 6.108 ======================= Grid point 443 (84/144) ======================= q-point: ( 0.43 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.966 ( 4.111 2.908 6.428) 8.166 2.993 ( 1.030 6.770 0.266) 6.853 3.706 ( 6.380 -1.177 -9.075) 11.156 4.600 ( -13.416 10.244 7.511) 18.475 5.114 ( -1.334 -3.200 -1.893) 3.950 5.348 ( 6.863 3.207 -7.029) 10.334 5.869 ( -0.578 4.016 -7.990) 8.961 6.520 ( -2.499 0.755 3.569) 4.422 7.531 ( 3.900 0.001 1.756) 4.278 7.566 ( -1.883 -0.869 -7.427) 7.711 7.829 ( 0.450 -1.085 -3.752) 3.931 8.469 ( 2.448 0.302 3.662) 4.415 10.391 ( -1.581 -0.601 1.059) 1.996 11.113 ( 5.832 -8.158 1.857) 10.198 12.217 ( -5.696 7.444 0.636) 9.395 12.661 ( 3.289 -1.335 2.994) 4.644 13.536 ( 0.235 -2.471 -1.533) 2.917 13.732 ( -2.762 1.294 0.191) 3.055 ======================= Grid point 444 (85/144) ======================= q-point: (-0.50 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.999 ( -5.527 3.041 -0.298) 6.315 3.035 ( 1.554 0.816 6.888) 7.108 3.758 ( 1.416 -2.992 -10.376) 10.892 4.465 ( -14.933 12.559 6.993) 20.727 5.096 ( 0.974 -0.014 -1.695) 1.954 5.492 ( 9.253 -3.793 -7.335) 12.402 5.866 ( -3.110 1.381 -7.684) 8.404 6.508 ( -0.435 2.775 4.503) 5.308 7.412 ( -7.305 -6.078 -3.784) 10.229 7.539 ( -5.780 1.170 0.306) 5.905 7.852 ( 1.896 -1.121 -4.467) 4.980 8.500 ( 0.452 -0.092 2.961) 2.996 10.390 ( 1.481 0.802 1.047) 1.983 11.128 ( 5.572 -8.508 1.660) 10.305 12.219 ( -3.273 8.547 0.611) 9.173 12.705 ( 3.897 -2.366 2.749) 5.324 13.504 ( -1.179 -2.023 -1.383) 2.719 13.727 ( -0.213 2.736 0.203) 2.751 ======================= Grid point 445 (86/144) ======================= q-point: (-0.43 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.871 ( -10.648 -0.117 -1.102) 10.706 3.034 ( -1.259 -2.148 9.520) 9.840 3.679 ( -6.400 -4.465 -10.007) 12.690 4.359 ( -13.444 15.994 3.827) 21.241 5.115 ( 0.010 -0.130 -2.359) 2.363 5.563 ( 5.268 -8.239 -4.471) 10.753 5.797 ( -4.656 -1.216 -7.736) 9.111 6.555 ( 2.660 1.320 3.619) 4.681 7.218 ( -5.888 -8.058 -1.236) 10.056 7.410 ( -8.408 -3.574 -3.242) 9.695 7.836 ( -5.627 5.654 -2.356) 8.317 8.508 ( 1.862 0.460 2.506) 3.155 10.456 ( 4.350 2.091 1.807) 5.154 11.133 ( 4.445 -8.259 1.568) 9.509 12.272 ( -0.947 9.502 0.432) 9.559 12.744 ( 3.539 -2.866 0.431) 4.575 13.464 ( 0.782 -5.031 -0.611) 5.128 13.765 ( -0.645 5.601 0.855) 5.702 ======================= Grid point 446 (87/144) ======================= q-point: (-0.36 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.650 ( -13.240 -2.821 -1.322) 13.602 2.936 ( -6.186 -5.756 12.617) 15.185 3.464 ( -11.936 -6.579 -6.624) 15.153 4.328 ( -11.719 20.922 -0.475) 23.985 5.072 ( -2.936 -2.933 0.336) 4.163 5.480 ( -4.098 -11.380 1.889) 12.242 5.696 ( -5.829 -0.971 -8.135) 10.055 6.554 ( -3.118 -5.856 -6.872) 9.552 7.052 ( -6.876 -10.053 -2.007) 12.344 7.234 ( -1.493 -2.507 0.457) 2.954 7.848 ( -3.843 16.134 -0.685) 16.599 8.593 ( 7.682 -0.918 2.178) 8.038 10.572 ( 6.503 2.505 3.062) 7.612 11.109 ( 1.881 -7.856 1.363) 8.192 12.370 ( 0.667 10.618 0.032) 10.639 12.760 ( 1.703 -3.106 -2.964) 4.619 13.440 ( 4.058 -8.019 0.915) 9.034 13.802 ( -2.505 6.924 1.762) 7.571 ======================= Grid point 447 (88/144) ======================= q-point: (-0.29 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.373 ( -14.072 -6.284 0.551) 15.421 2.692 ( -15.039 -8.096 12.025) 20.888 3.164 ( -13.404 -9.020 1.981) 16.278 4.354 ( -11.638 23.540 -3.782) 26.531 4.966 ( -2.802 -11.974 5.229) 13.363 5.252 ( -8.190 -5.828 4.949) 11.204 5.575 ( -9.189 2.723 -1.736) 9.740 6.275 ( -22.367 -2.733 -16.109) 27.699 6.888 ( 5.886 -16.230 -1.897) 17.368 7.300 ( 3.079 4.289 -0.557) 5.309 8.035 ( 5.601 18.215 -1.170) 19.092 8.715 ( 9.503 -5.911 1.439) 11.283 10.725 ( 8.380 2.404 4.912) 10.007 11.039 ( -0.963 -7.295 0.955) 7.420 12.497 ( 1.061 11.611 -0.851) 11.690 12.749 ( 1.177 -3.298 -3.535) 4.976 13.445 ( 5.966 -8.624 1.386) 10.577 13.806 ( -4.826 6.012 2.366) 8.064 ======================= Grid point 448 (89/144) ======================= q-point: (-0.21 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.024 ( -16.766 -14.148 4.864) 22.470 2.283 ( -22.530 -4.939 10.990) 25.550 2.868 ( -11.165 -7.562 15.632) 20.645 4.352 ( -12.787 14.329 -3.271) 19.481 4.704 ( -6.278 -16.747 2.866) 18.113 5.153 ( -7.258 0.823 4.026) 8.340 5.528 ( -3.949 20.955 10.984) 23.986 5.873 ( -20.737 -0.200 -12.338) 24.131 6.890 ( 10.453 -14.200 -12.677) 21.717 7.336 ( -3.506 2.335 -2.429) 4.862 8.362 ( 13.406 12.477 -1.716) 18.394 8.769 ( 5.788 -10.809 0.294) 12.265 10.814 ( -3.741 -1.023 3.270) 5.073 11.040 ( 12.949 -3.345 4.570) 14.134 12.610 ( 0.250 7.193 -2.956) 7.781 12.767 ( 3.026 1.698 0.621) 3.525 13.468 ( 5.270 -6.306 0.331) 8.225 13.751 ( -6.862 3.023 2.139) 7.798 ======================= Grid point 453 (90/144) ======================= q-point: ( 0.14 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.222 ( 2.362 20.783 4.911) 21.486 2.552 ( 2.697 15.907 16.714) 23.231 3.046 ( 6.157 14.579 -0.629) 15.839 4.617 ( -5.077 19.088 0.351) 19.754 4.922 ( 28.568 0.886 -3.093) 28.748 5.278 ( 7.637 0.296 3.219) 8.293 5.630 ( 1.859 -0.253 2.391) 3.039 6.308 ( 6.472 2.648 -17.431) 18.781 6.600 ( -4.678 8.891 -2.419) 10.334 7.384 ( 2.464 -3.440 -2.406) 4.868 8.293 ( -1.645 -1.232 2.954) 3.599 8.525 ( -10.228 -6.743 0.832) 12.279 10.747 ( -4.803 -7.824 5.448) 10.676 10.931 ( -1.174 2.962 1.205) 3.406 12.618 ( -4.847 2.676 -3.582) 6.594 12.743 ( 2.828 -7.574 -0.807) 8.125 13.343 ( -1.919 -4.265 0.420) 4.696 13.873 ( 2.975 4.019 2.852) 5.757 ======================= Grid point 454 (91/144) ======================= q-point: ( 0.21 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.496 ( 6.464 18.376 5.915) 20.358 2.720 ( 2.692 10.513 13.084) 16.999 3.311 ( 7.633 12.029 -5.803) 15.383 4.727 ( -2.138 16.537 -2.228) 16.823 5.257 ( 2.593 2.792 2.527) 4.572 5.424 ( 6.677 -2.969 -1.121) 7.392 5.810 ( 24.655 1.950 0.567) 24.739 6.061 ( -15.026 -2.040 -17.558) 23.199 6.907 ( 9.960 9.154 -1.293) 13.589 7.395 ( 5.726 -4.186 -4.885) 8.612 8.207 ( -14.884 9.406 3.471) 17.946 8.393 ( 4.442 -7.895 3.723) 9.794 10.607 ( -4.187 -4.744 3.672) 7.316 10.938 ( 1.231 -2.638 1.769) 3.407 12.542 ( -7.393 4.505 -1.364) 8.764 12.679 ( -2.433 -4.817 -1.769) 5.679 13.333 ( 5.602 -5.428 -0.511) 7.817 13.923 ( -0.946 2.413 2.742) 3.773 ======================= Grid point 455 (92/144) ======================= q-point: ( 0.29 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.769 ( 6.365 12.452 9.329) 16.810 2.872 ( 4.298 9.645 3.717) 11.195 3.506 ( 4.886 5.592 -7.309) 10.419 4.848 ( -1.285 12.468 -2.149) 12.717 5.215 ( -5.378 -1.400 2.566) 6.121 5.396 ( -4.458 -0.514 -1.418) 4.706 5.905 ( -4.812 6.330 -11.749) 14.187 6.336 ( 24.474 3.296 1.540) 24.743 7.053 ( 6.822 1.597 -1.130) 7.097 7.508 ( 7.219 -0.229 -9.496) 11.930 8.039 ( -10.346 1.872 0.806) 10.545 8.420 ( 1.519 0.077 5.936) 6.128 10.504 ( -4.042 -2.205 2.534) 5.255 10.924 ( 3.518 -7.885 1.964) 8.855 12.467 ( -7.562 6.145 -0.060) 9.744 12.607 ( -0.952 -2.580 -0.041) 2.751 13.397 ( 6.635 -3.829 -1.433) 7.794 13.891 ( -4.220 0.668 2.196) 4.804 ======================= Grid point 456 (93/144) ======================= q-point: ( 0.36 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.929 ( 3.769 4.406 9.270) 10.934 3.056 ( 2.923 11.646 -0.905) 12.041 3.605 ( 4.096 0.514 -8.617) 9.555 4.902 ( -6.167 10.993 1.975) 12.758 5.112 ( -3.116 -2.369 -0.164) 3.918 5.343 ( -2.276 2.339 -0.334) 3.281 5.923 ( -1.761 5.221 -7.310) 9.154 6.578 ( 1.291 4.525 2.123) 5.162 7.313 ( 18.649 2.518 -2.671) 19.007 7.571 ( 1.023 -1.358 -9.962) 10.107 7.892 ( -7.637 -1.343 0.350) 7.762 8.437 ( 1.017 -0.160 4.649) 4.761 10.425 ( -3.230 -0.879 1.789) 3.795 10.912 ( 5.787 -10.425 1.900) 12.074 12.409 ( -6.875 7.522 0.349) 10.197 12.596 ( 1.868 -2.231 1.579) 3.311 13.472 ( 4.659 -0.950 -1.193) 4.902 13.809 ( -4.936 -0.370 1.483) 5.167 ======================= Grid point 457 (94/144) ======================= q-point: ( 0.43 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.008 ( 2.166 1.531 7.628) 8.076 3.147 ( -4.199 8.084 -0.950) 9.159 3.676 ( 4.578 -1.441 -10.352) 11.411 4.866 ( -12.035 14.421 5.196) 19.489 5.078 ( 0.570 -0.450 -0.776) 1.063 5.355 ( 2.651 -1.293 -1.261) 3.208 5.914 ( -3.026 1.010 -4.274) 5.334 6.587 ( -4.093 4.889 1.105) 6.471 7.472 ( -2.709 -4.469 -12.153) 13.229 7.619 ( 1.012 3.862 2.658) 4.797 7.773 ( 0.985 -3.168 -2.510) 4.160 8.468 ( 2.725 -0.273 3.642) 4.557 10.387 ( -0.604 0.248 1.496) 1.632 10.917 ( 6.979 -10.872 1.759) 13.038 12.386 ( -5.147 8.690 0.507) 10.113 12.613 ( 3.088 -3.179 1.863) 4.807 13.509 ( -0.508 -0.674 -0.547) 1.006 13.754 ( -0.724 1.175 0.947) 1.674 ======================= Grid point 459 (95/144) ======================= q-point: (-0.50 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.026 ( -0.755 -0.912 7.952) 8.039 3.077 ( -10.066 3.384 0.047) 10.619 3.699 ( -0.341 -3.081 -11.001) 11.429 4.807 ( -13.865 20.124 4.402) 24.831 5.105 ( 1.424 0.698 -2.066) 2.604 5.394 ( 4.894 -4.992 -1.604) 7.173 5.848 ( -4.307 -0.910 -3.459) 5.598 6.543 ( -2.899 -2.148 1.057) 3.760 7.327 ( -9.480 -1.010 -5.933) 11.229 7.496 ( -7.755 -6.008 -3.120) 10.294 7.886 ( 5.228 4.693 -2.042) 7.317 8.498 ( 0.597 -0.331 3.716) 3.779 10.414 ( 2.565 1.711 1.881) 3.612 10.935 ( 7.202 -10.112 1.633) 12.521 12.406 ( -2.845 9.433 0.364) 9.859 12.640 ( 4.066 -3.605 1.217) 5.569 13.444 ( -3.426 -3.815 -0.949) 5.214 13.802 ( 2.061 4.216 1.501) 4.927 ======================= Grid point 460 (96/144) ======================= q-point: (-0.43 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.875 ( -14.441 -0.175 -0.685) 14.459 2.968 ( -3.884 -4.370 12.305) 13.623 3.589 ( -8.052 -4.474 -8.667) 12.648 4.809 ( -12.984 27.029 1.460) 30.021 5.098 ( -2.766 -1.478 -2.527) 4.028 5.396 ( 1.798 -7.553 -0.450) 7.777 5.765 ( -4.569 -0.346 -6.100) 7.629 6.439 ( -0.132 -13.213 -2.202) 13.396 7.191 ( -8.346 5.351 -4.210) 10.772 7.276 ( -8.988 -8.509 -2.964) 12.727 8.014 ( 2.019 9.959 -0.474) 10.173 8.494 ( 1.077 -2.367 4.527) 5.221 10.497 ( 4.655 2.034 2.570) 5.692 10.959 ( 5.926 -8.106 1.573) 10.164 12.475 ( -0.202 9.652 -0.158) 9.655 12.674 ( 3.783 -3.724 -0.689) 5.353 13.348 ( -1.654 -5.733 -0.945) 6.041 13.875 ( 0.817 4.709 2.334) 5.319 ======================= Grid point 461 (97/144) ======================= q-point: (-0.36 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.586 ( -16.699 -4.235 1.816) 17.323 2.812 ( -8.454 -6.145 14.724) 18.056 3.349 ( -14.495 -4.389 -5.306) 16.048 4.864 ( -13.038 22.653 -0.301) 26.139 4.972 ( -9.497 -0.083 -1.720) 9.652 5.310 ( -3.238 -3.861 2.738) 5.735 5.681 ( -4.931 -0.195 -5.312) 7.250 6.331 ( 5.209 -14.497 -13.835) 20.705 6.919 ( -19.418 -4.055 -2.371) 19.978 7.265 ( 4.206 5.220 0.091) 6.704 8.167 ( 1.540 14.713 1.792) 14.902 8.489 ( 5.381 -10.063 3.343) 11.891 10.608 ( 6.651 1.017 3.662) 7.660 10.967 ( 2.367 -5.190 1.474) 5.892 12.585 ( 1.962 9.008 -1.443) 9.332 12.680 ( 1.835 -4.882 -2.388) 5.736 13.299 ( 2.332 -4.390 0.049) 4.971 13.910 ( -1.752 3.331 2.870) 4.733 ======================= Grid point 469 (98/144) ======================= q-point: ( 0.21 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.830 ( 3.485 14.749 8.749) 17.499 2.900 ( 2.707 8.399 5.631) 10.468 3.517 ( 2.120 8.489 -7.540) 11.550 4.984 ( -1.874 8.715 0.778) 8.948 5.248 ( -0.675 -6.412 0.182) 6.450 5.365 ( 10.258 0.907 -3.564) 10.897 5.885 ( 21.778 4.526 -3.191) 22.471 6.138 ( -11.563 9.362 -7.569) 16.693 7.106 ( -2.460 10.671 -2.144) 11.158 7.352 ( 10.494 0.281 -5.463) 11.834 8.147 ( -3.354 -8.515 -0.997) 9.206 8.425 ( -0.778 4.663 7.429) 8.806 10.527 ( -1.550 -3.598 2.866) 4.854 10.859 ( -4.131 -4.920 1.613) 6.624 12.590 ( -1.322 -1.955 -0.732) 2.471 12.609 ( -2.512 -0.500 -0.635) 2.639 13.293 ( 2.579 1.618 -1.153) 3.256 13.928 ( -0.459 -1.639 2.813) 3.288 ======================= Grid point 470 (99/144) ======================= q-point: ( 0.29 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.938 ( 0.885 5.546 11.695) 12.974 3.109 ( 5.403 13.057 -1.362) 14.197 3.587 ( 0.162 2.746 -8.706) 9.131 5.024 ( -1.608 5.013 0.119) 5.266 5.146 ( -2.948 -3.771 1.526) 5.024 5.404 ( -1.685 -1.039 -0.139) 1.985 6.091 ( -7.656 12.691 -4.551) 15.504 6.394 ( 25.613 2.747 -1.208) 25.788 7.177 ( 1.423 9.603 -4.347) 10.636 7.503 ( 5.979 0.131 -7.404) 9.517 7.991 ( -6.241 -5.112 -0.774) 8.105 8.440 ( -1.127 0.769 6.155) 6.305 10.471 ( -2.521 -1.334 2.408) 3.733 10.752 ( 0.342 -8.895 1.654) 9.054 12.548 ( -1.999 0.417 0.401) 2.081 12.572 ( -2.009 0.410 -0.079) 2.052 13.389 ( 5.257 2.979 -0.818) 6.098 13.869 ( -3.541 -2.740 2.490) 5.123 ======================= Grid point 471 (100/144) ======================= q-point: ( 0.36 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.997 ( 1.267 2.541 9.113) 9.545 3.281 ( -0.072 10.592 -2.035) 10.786 3.607 ( 1.803 -0.334 -9.228) 9.408 5.034 ( -0.760 2.345 1.257) 2.767 5.094 ( -1.481 0.134 2.246) 2.693 5.355 ( -1.507 -1.965 3.300) 4.126 6.080 ( -9.015 13.150 -2.477) 16.135 6.675 ( 2.936 3.581 -1.194) 4.782 7.340 ( 9.656 -2.421 -13.553) 16.816 7.594 ( 4.356 5.126 -0.892) 6.785 7.831 ( -7.574 -4.038 -0.132) 8.585 8.429 ( 0.724 -0.658 4.744) 4.844 10.417 ( -2.556 0.118 1.992) 3.243 10.706 ( 4.921 -9.916 1.765) 11.210 12.529 ( -2.480 3.511 0.288) 4.308 12.552 ( -0.021 -1.024 0.359) 1.085 13.502 ( 2.899 3.494 0.392) 4.557 13.778 ( -2.828 -2.663 1.964) 4.353 ======================= Grid point 472 (101/144) ======================= q-point: (-0.57 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.024 ( 0.058 0.022 8.900) 8.901 3.285 ( -8.452 5.308 -1.948) 10.169 3.647 ( 2.947 -1.702 -10.205) 10.757 5.052 ( -0.725 3.507 3.723) 5.166 5.092 ( 0.700 1.001 -0.865) 1.496 5.334 ( 0.910 -0.574 4.622) 4.746 6.037 ( -11.817 14.372 -1.789) 18.692 6.612 ( -7.999 -4.352 -2.058) 9.336 7.387 ( 1.939 -4.219 -14.319) 15.053 7.608 ( -10.889 -3.495 1.392) 11.521 7.802 ( 8.146 4.861 -0.958) 9.534 8.459 ( 2.885 -0.822 4.384) 5.312 10.406 ( 0.390 1.830 2.103) 2.815 10.715 ( 6.922 -8.916 1.665) 11.409 12.530 ( -2.689 5.320 0.220) 5.965 12.554 ( 2.402 -2.143 0.385) 3.242 13.497 ( -5.000 -0.641 0.466) 5.063 13.779 ( 3.669 1.166 1.931) 4.307 ======================= Grid point 473 (102/144) ======================= q-point: (-0.50 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.990 ( -2.813 -2.623 11.047) 11.697 3.121 ( -13.595 0.787 -1.087) 13.661 3.635 ( -1.985 -3.208 -9.803) 10.504 5.070 ( -1.534 1.561 3.801) 4.386 5.133 ( 2.850 2.533 -2.878) 4.777 5.364 ( 0.003 3.222 0.997) 3.373 5.967 ( -13.660 15.829 -2.556) 21.064 6.377 ( -7.712 -13.425 -2.288) 15.651 7.331 ( -6.441 -8.836 -7.462) 13.238 7.390 ( -8.545 5.142 -3.295) 10.503 7.981 ( 7.730 3.575 -1.462) 8.642 8.477 ( 0.264 -1.818 5.605) 5.898 10.457 ( 2.617 2.340 2.521) 4.321 10.768 ( 7.808 -5.850 1.505) 9.872 12.546 ( -0.064 3.107 0.180) 3.113 12.588 ( 2.633 -0.664 -0.001) 2.715 13.379 ( -5.952 -2.032 -0.703) 6.328 13.867 ( 3.841 1.918 2.496) 4.966 ======================= Grid point 484 (103/144) ======================= q-point: ( 0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.012 ( 0.043 2.081 9.773) 9.992 3.338 ( 5.389 9.594 -2.573) 11.301 3.610 ( -2.183 -0.566 -8.961) 9.241 5.068 ( -1.751 0.606 0.611) 1.951 5.093 ( -0.086 -1.778 3.292) 3.742 5.337 ( -1.304 -4.394 5.310) 7.015 6.373 ( 2.528 10.855 -3.595) 11.711 6.461 ( 14.718 7.628 -2.212) 16.724 7.295 ( -5.039 -0.548 -13.343) 14.274 7.575 ( 5.092 8.220 -0.078) 9.670 7.870 ( -2.711 -6.763 -0.813) 7.331 8.435 ( -2.113 -1.124 5.279) 5.796 10.447 ( 0.344 -1.086 2.358) 2.619 10.603 ( -4.085 -5.633 1.546) 7.128 12.526 ( -0.910 -1.126 -0.155) 1.456 12.591 ( 0.513 0.528 -0.070) 0.739 13.490 ( 3.884 6.435 0.772) 7.556 13.791 ( -2.954 -4.990 2.477) 6.305 ======================= Grid point 485 (104/144) ======================= q-point: ( 0.36 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.027 ( -0.022 0.570 9.235) 9.253 3.452 ( -3.863 6.379 -4.129) 8.524 3.579 ( 2.354 -2.721 -7.629) 8.435 5.062 ( 0.168 1.169 2.149) 2.452 5.082 ( 0.160 -1.159 2.405) 2.675 5.290 ( 1.172 -2.738 7.972) 8.510 6.421 ( -9.769 18.329 -3.215) 21.018 6.667 ( -0.547 -5.118 -2.879) 5.898 7.233 ( 5.368 -6.040 -15.932) 17.864 7.709 ( 0.298 3.502 1.105) 3.684 7.767 ( -1.755 -1.226 -0.245) 2.155 8.414 ( 0.885 -0.712 5.030) 5.157 10.438 ( -1.757 2.283 2.037) 3.528 10.543 ( 3.975 -6.230 1.755) 7.595 12.514 ( 0.594 -0.916 -0.639) 1.265 12.597 ( -0.979 1.563 0.016) 1.845 13.587 ( -2.609 4.360 1.746) 5.373 13.711 ( 2.222 -3.704 2.234) 4.863 ======================= Grid point 633 (105/144) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.765 ( 0.000 -0.000 9.350) 9.350 1.765 ( 0.000 0.000 9.350) 9.350 3.264 ( 0.000 0.000 24.598) 24.598 4.097 ( 0.000 -0.000 1.900) 1.900 4.097 ( 0.000 0.000 1.900) 1.900 5.030 ( 0.000 0.000 -4.186) 4.186 5.030 ( 0.000 0.000 -4.186) 4.186 5.848 ( -0.000 0.000 -16.276) 16.276 7.287 ( 0.000 -0.000 2.824) 2.824 7.287 ( 0.000 0.000 2.824) 2.824 8.226 ( -0.000 -0.000 2.525) 2.525 8.891 ( -0.000 0.000 -1.761) 1.761 10.602 ( 0.000 0.000 1.570) 1.570 12.072 ( 0.000 0.000 -0.706) 0.706 12.695 ( 0.000 -0.000 -0.434) 0.434 12.695 ( 0.000 0.000 -0.434) 0.434 13.528 ( 0.000 -0.000 0.272) 0.272 13.528 ( 0.000 0.000 0.272) 0.272 ======================= Grid point 634 (106/144) ======================= q-point: ( 0.07 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.709 ( -0.683 -0.394 14.985) 15.006 1.934 ( 10.622 6.133 1.889) 12.410 3.173 ( -6.202 -3.580 20.423) 21.642 4.062 ( -1.041 -0.601 2.526) 2.797 4.342 ( 17.285 9.980 0.135) 19.960 5.033 ( 4.705 2.716 4.659) 7.157 5.199 ( 9.068 5.235 -10.194) 14.613 5.959 ( 10.240 5.912 -12.935) 17.525 6.921 ( -23.074 -13.322 -1.906) 26.711 7.226 ( -3.541 -2.045 5.438) 6.803 8.515 ( 13.102 7.565 2.191) 15.287 8.800 ( -6.384 -3.686 -1.837) 7.597 10.641 ( 3.622 2.091 1.469) 4.432 11.748 ( -21.522 -12.426 1.373) 24.890 12.665 ( -2.670 -1.542 -0.582) 3.138 12.857 ( 8.030 4.636 -1.476) 9.388 13.527 ( 0.416 0.240 0.470) 0.672 13.549 ( 1.807 1.043 0.421) 2.129 ======================= Grid point 635 (107/144) ======================= q-point: ( 0.14 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.762 ( 5.807 3.353 14.810) 16.257 2.233 ( 15.428 8.907 -0.888) 17.837 3.056 ( -3.407 -1.967 17.678) 18.111 4.063 ( 1.308 0.755 0.113) 1.514 4.789 ( 20.460 11.813 -0.017) 23.625 5.196 ( 9.795 5.655 5.175) 12.438 5.401 ( 7.856 4.536 -8.808) 12.644 6.177 ( -2.485 -1.434 -22.696) 22.877 6.583 ( 4.169 2.407 4.889) 6.862 7.149 ( -2.580 -1.490 5.461) 6.221 8.392 ( -17.902 -10.336 1.139) 20.703 8.829 ( 3.134 1.810 1.089) 3.780 10.764 ( 6.811 3.932 1.410) 7.990 11.281 ( -18.012 -10.400 3.801) 21.144 12.581 ( -4.499 -2.598 -0.526) 5.222 12.917 ( -2.663 -1.537 -3.958) 5.012 13.582 ( 4.297 2.481 1.642) 5.226 13.600 ( 2.503 1.445 0.393) 2.916 ======================= Grid point 636 (108/144) ======================= q-point: ( 0.21 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.975 ( 12.544 7.242 9.971) 17.585 2.611 ( 17.028 9.831 2.438) 19.812 3.024 ( 0.518 0.299 13.607) 13.620 4.124 ( 4.061 2.345 -3.268) 5.716 5.155 ( 10.860 6.270 0.334) 12.544 5.519 ( 1.886 1.089 -1.096) 2.438 5.569 ( 23.266 13.433 3.488) 27.091 5.892 ( -14.861 -8.580 -24.733) 30.103 6.966 ( 19.591 11.311 1.200) 22.653 7.140 ( 2.292 1.323 1.767) 3.182 7.939 ( -19.741 -11.397 1.965) 22.879 8.803 ( -4.692 -2.709 3.000) 6.193 10.911 ( -0.316 -0.183 0.136) 0.390 10.963 ( -4.367 -2.522 5.413) 7.398 12.468 ( -5.320 -3.072 -0.258) 6.149 12.800 ( -6.131 -3.540 -3.352) 7.833 13.653 ( 2.021 1.167 0.210) 2.343 13.678 ( 3.200 1.848 0.819) 3.785 ======================= Grid point 637 (109/144) ======================= q-point: ( 0.29 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.301 ( 15.384 8.882 4.685) 18.371 2.933 ( 8.484 4.898 15.195) 18.079 3.106 ( 8.624 4.979 -1.699) 10.102 4.246 ( 6.557 3.786 -6.624) 10.060 5.350 ( 6.433 3.714 -1.365) 7.552 5.482 ( -4.717 -2.723 7.833) 9.541 5.575 ( -11.169 -6.449 -18.298) 22.386 6.140 ( 23.486 13.559 3.077) 27.293 7.253 ( 7.213 4.164 -2.433) 8.677 7.309 ( 8.429 4.866 -6.754) 11.847 7.593 ( -8.023 -4.632 2.613) 9.626 8.663 ( -6.652 -3.841 3.736) 8.542 10.710 ( -8.588 -4.959 1.932) 10.104 11.084 ( 5.633 3.252 2.885) 7.116 12.346 ( -5.267 -3.041 0.116) 6.083 12.688 ( -3.047 -1.759 -0.582) 3.566 13.688 ( 1.037 0.599 -0.022) 1.198 13.708 ( -0.644 -0.372 -0.776) 1.075 ======================= Grid point 638 (110/144) ======================= q-point: ( 0.36 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.635 ( 13.261 7.656 1.455) 15.382 3.026 ( 2.248 1.298 12.355) 12.625 3.357 ( 10.726 6.192 -3.703) 12.926 4.413 ( 7.788 4.497 -8.814) 12.592 5.283 ( -8.050 -4.648 -7.311) 11.826 5.336 ( -7.297 -4.213 11.905) 14.585 5.567 ( 6.279 3.625 -5.462) 9.077 6.519 ( 8.156 4.709 2.348) 9.706 7.379 ( 3.109 1.795 -4.762) 5.964 7.432 ( 7.706 4.449 -3.172) 9.447 7.603 ( 4.333 2.502 -2.746) 5.707 8.538 ( -3.720 -2.148 2.673) 5.059 10.542 ( -6.205 -3.582 1.231) 7.270 11.184 ( 3.137 1.811 2.285) 4.283 12.236 ( -4.288 -2.476 0.405) 4.968 12.671 ( 1.321 0.763 2.208) 2.683 13.654 ( -3.715 -2.145 -1.964) 4.718 13.702 ( 0.198 0.114 -0.178) 0.290 ======================= Grid point 639 (111/144) ======================= q-point: ( 0.43 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.876 ( 7.462 4.308 0.275) 8.621 3.070 ( 1.701 0.982 6.506) 6.796 3.555 ( 6.473 3.737 -3.044) 8.070 4.562 ( 4.015 2.318 -5.055) 6.859 5.142 ( -4.239 -2.447 -2.811) 5.644 5.201 ( -3.062 -1.768 6.497) 7.397 5.690 ( 3.931 2.270 -3.811) 5.927 6.569 ( -1.007 -0.581 1.273) 1.724 7.428 ( -0.426 -0.246 -6.500) 6.519 7.571 ( 4.050 2.338 -0.964) 4.774 7.729 ( 5.757 3.324 -0.523) 6.669 8.510 ( 1.079 0.623 1.508) 1.956 10.432 ( -3.397 -1.961 0.598) 3.968 11.232 ( 1.218 0.703 1.465) 2.031 12.159 ( -2.379 -1.374 0.449) 2.784 12.725 ( 2.827 1.632 3.091) 4.496 13.561 ( -3.925 -2.266 -2.114) 5.001 13.701 ( -0.143 -0.083 -0.198) 0.258 ======================= Grid point 640 (112/144) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.963 ( 0.152 0.088 -0.040) 0.180 3.107 ( 1.685 0.973 2.488) 3.158 3.639 ( 0.638 0.368 -3.963) 4.031 4.546 ( -5.025 -2.901 6.200) 8.492 5.085 ( -0.838 -0.484 -0.468) 1.075 5.245 ( 6.332 3.656 -7.667) 10.594 5.730 ( -0.474 -0.273 -2.535) 2.593 6.552 ( 0.160 0.092 1.471) 1.482 7.388 ( -2.253 -1.301 -4.140) 4.890 7.601 ( -1.501 -0.867 2.280) 2.864 7.805 ( 0.747 0.431 -1.271) 1.536 8.541 ( 0.393 0.227 0.965) 1.067 10.392 ( 0.026 0.015 0.276) 0.278 11.248 ( 0.303 0.175 0.783) 0.857 12.132 ( 0.098 0.056 0.287) 0.309 12.775 ( 1.222 0.706 1.697) 2.207 13.501 ( -0.997 -0.576 -0.895) 1.458 13.699 ( -0.043 -0.025 -0.124) 0.134 ======================= Grid point 642 (113/144) ======================= q-point: (-0.43 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.886 ( -6.646 -3.837 -0.689) 7.705 3.146 ( 1.577 0.911 0.411) 1.867 3.577 ( -5.984 -3.455 -5.534) 8.853 4.394 ( -7.329 -4.231 9.045) 12.387 5.095 ( 1.394 0.805 1.091) 1.945 5.421 ( 7.839 4.526 -12.229) 15.215 5.674 ( -4.223 -2.438 -2.483) 5.472 6.577 ( 1.635 0.944 0.986) 2.130 7.343 ( -1.755 -1.013 0.659) 2.131 7.510 ( -6.148 -3.549 4.620) 8.470 7.755 ( -5.555 -3.207 -2.616) 6.927 8.523 ( -0.613 -0.354 0.199) 0.735 10.434 ( 3.566 2.059 0.382) 4.135 11.246 ( -0.508 -0.293 0.150) 0.606 12.162 ( 2.466 1.424 0.133) 2.851 12.775 ( -1.207 -0.697 -1.209) 1.845 13.520 ( 2.511 1.450 1.429) 3.233 13.700 ( 0.106 0.061 -0.058) 0.135 ======================= Grid point 643 (114/144) ======================= q-point: (-0.36 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.679 ( -11.057 -6.384 -2.467) 13.004 3.167 ( -0.526 -0.304 2.143) 2.228 3.386 ( -10.004 -5.776 -8.221) 14.179 4.239 ( -5.975 -3.450 7.104) 9.903 5.139 ( 2.491 1.438 4.791) 5.588 5.554 ( -5.945 -3.432 -3.786) 7.839 5.559 ( 3.589 2.072 -8.371) 9.341 6.562 ( -5.819 -3.360 -1.874) 6.976 7.281 ( -4.036 -2.330 3.716) 5.960 7.351 ( -7.105 -4.102 4.067) 9.157 7.604 ( -4.413 -2.548 -2.180) 5.542 8.572 ( 5.037 2.908 -0.528) 5.840 10.548 ( 6.306 3.641 0.696) 7.314 11.217 ( -2.237 -1.291 -0.672) 2.669 12.239 ( 4.179 2.413 0.116) 4.826 12.733 ( -1.997 -1.153 -3.365) 4.080 13.596 ( 3.640 2.102 3.280) 5.332 13.700 ( -0.133 -0.077 -0.064) 0.166 ======================= Grid point 644 (115/144) ======================= q-point: (-0.29 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.412 ( -11.882 -6.860 -5.142) 14.652 2.992 ( -15.669 -9.046 3.612) 18.450 3.247 ( -1.557 -0.899 -7.509) 7.721 4.130 ( -3.565 -2.058 3.939) 5.697 5.217 ( 4.406 2.544 11.665) 12.726 5.421 ( -5.337 -3.082 -5.020) 7.949 5.559 ( -3.759 -2.170 0.787) 4.411 6.213 ( -23.441 -13.534 -5.203) 27.563 7.194 ( -4.619 -2.667 4.494) 6.974 7.224 ( -3.436 -1.984 0.070) 3.969 7.659 ( 9.788 5.651 -3.762) 11.912 8.720 ( 7.076 4.086 -1.465) 8.301 10.717 ( 8.510 4.913 1.320) 9.915 11.137 ( -4.786 -2.763 -1.809) 5.815 12.346 ( 5.069 2.927 0.163) 5.856 12.708 ( 0.285 0.165 -2.517) 2.538 13.662 ( 1.792 1.035 3.356) 3.943 13.690 ( -0.902 -0.521 -0.122) 1.049 ======================= Grid point 645 (116/144) ======================= q-point: (-0.21 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.164 ( -9.594 -5.539 -6.869) 13.035 2.561 ( -20.981 -12.113 4.103) 24.571 3.220 ( -1.387 -0.801 -0.481) 1.672 4.080 ( -0.840 -0.485 0.395) 1.048 5.204 ( -10.759 -6.212 -2.852) 12.747 5.400 ( -9.540 -5.508 9.485) 14.536 5.407 ( 4.006 2.313 17.803) 18.394 5.689 ( -14.960 -8.637 -8.094) 19.077 7.010 ( -11.430 -6.599 -3.016) 13.539 7.201 ( 1.055 0.609 -3.502) 3.708 8.008 ( 19.082 11.017 -4.187) 22.428 8.852 ( 3.596 2.076 -1.479) 4.407 10.889 ( 1.614 0.932 2.328) 2.982 11.056 ( 3.168 1.829 -3.052) 4.764 12.463 ( 5.183 2.992 0.147) 5.986 12.754 ( 3.504 2.023 0.755) 4.116 13.658 ( -1.907 -1.101 -0.158) 2.207 13.666 ( -1.504 -0.868 1.802) 2.502 ======================= Grid point 646 (117/144) ======================= q-point: (-0.14 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.983 ( -6.427 -3.711 -5.042) 8.972 2.098 ( -18.263 -10.544 9.712) 23.217 3.189 ( -0.820 -0.473 7.997) 8.053 4.086 ( 1.132 0.654 -2.457) 2.784 4.763 ( -23.424 -13.524 2.761) 27.189 5.171 ( -9.590 -5.537 12.070) 16.380 5.332 ( -5.276 -3.046 -9.236) 11.064 5.798 ( 12.690 7.327 13.823) 20.144 6.748 ( -8.042 -4.643 -11.390) 14.696 7.248 ( 2.495 1.441 -3.368) 4.432 8.441 ( 17.155 9.905 -3.187) 20.064 8.841 ( -5.234 -3.022 -0.216) 6.048 10.770 ( -7.025 -4.056 0.852) 8.156 11.335 ( 17.155 9.904 -1.138) 19.841 12.575 ( 4.503 2.600 0.021) 5.199 12.839 ( 2.924 1.688 3.290) 4.714 13.602 ( -3.679 -2.124 -0.261) 4.256 13.606 ( -2.497 -1.441 -0.108) 2.885 ======================= Grid point 647 (118/144) ======================= q-point: (-0.07 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.798 ( -7.271 -4.198 13.821) 16.171 1.861 ( -4.625 -2.670 1.198) 5.473 3.207 ( 2.636 1.522 18.209) 18.461 4.111 ( 0.493 0.285 -1.802) 1.890 4.290 ( -16.553 -9.557 4.470) 19.629 5.012 ( -3.491 -2.016 6.389) 7.555 5.194 ( -7.461 -4.308 -10.549) 13.620 5.912 ( -3.134 -1.809 -6.868) 7.763 6.888 ( 20.534 11.856 0.127) 23.711 7.292 ( 1.082 0.625 -0.631) 1.400 8.530 ( -15.578 -8.994 1.052) 18.019 8.795 ( 7.522 4.343 -1.570) 8.826 10.642 ( -3.755 -2.168 1.378) 4.550 11.770 ( 19.761 11.409 -0.734) 22.830 12.660 ( 2.819 1.627 -0.192) 3.260 12.826 ( -5.068 -2.926 1.474) 6.035 13.535 ( -1.500 -0.866 -0.305) 1.758 13.553 ( -1.943 -1.122 0.051) 2.244 ======================= Grid point 649 (119/144) ======================= q-point: ( 0.07 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.822 ( -2.908 11.251 10.595) 15.725 2.090 ( 12.310 10.668 0.352) 16.293 3.127 ( -5.490 -0.404 14.655) 15.655 4.170 ( 0.645 8.978 0.145) 9.002 4.514 ( 10.383 8.793 0.848) 13.633 5.125 ( 4.374 5.739 5.250) 8.923 5.371 ( 8.772 11.952 -8.476) 17.077 6.043 ( 15.349 -3.291 3.437) 16.070 6.584 ( -14.208 -9.545 -9.516) 19.583 7.245 ( -3.026 1.957 0.589) 3.652 8.617 ( -10.059 -9.361 -1.031) 13.779 8.714 ( 4.701 4.041 0.613) 6.230 10.725 ( 3.326 6.184 1.182) 7.120 11.415 ( -13.134 -18.599 1.341) 22.808 12.623 ( -1.469 -2.550 -0.684) 3.021 12.887 ( 2.770 -2.331 0.335) 3.636 13.492 ( -2.117 -1.868 -0.036) 2.823 13.654 ( 3.741 7.280 0.462) 8.198 ======================= Grid point 650 (120/144) ======================= q-point: ( 0.14 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.956 ( 3.542 14.833 8.560) 17.489 2.450 ( 15.136 13.789 0.310) 20.478 3.060 ( -3.010 2.185 13.713) 14.208 4.243 ( -6.094 16.421 0.188) 17.516 4.879 ( 25.522 -0.214 -1.233) 25.553 5.253 ( 7.804 1.144 -1.490) 8.027 5.606 ( 4.131 10.709 -1.555) 11.583 6.154 ( -15.039 -1.136 -16.986) 22.715 6.457 ( 22.906 -7.858 6.768) 25.144 7.268 ( -0.401 8.197 -0.621) 8.230 8.286 ( -21.385 -0.085 1.011) 21.409 8.748 ( 2.818 -9.315 1.583) 9.860 10.859 ( 5.286 5.106 1.259) 7.457 11.051 ( -11.049 -12.002 3.008) 16.588 12.554 ( -4.942 -0.178 -0.467) 4.967 12.844 ( -3.000 -5.265 -2.549) 6.574 13.464 ( 3.994 -6.812 0.575) 7.918 13.784 ( 1.367 8.937 0.905) 9.087 ======================= Grid point 651 (121/144) ======================= q-point: ( 0.21 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.219 ( 8.828 15.990 5.260) 19.007 2.833 ( 12.573 12.294 6.732) 18.829 3.071 ( 1.222 4.408 6.924) 8.299 4.319 ( -3.498 16.552 -2.751) 17.139 5.238 ( 12.769 2.568 0.059) 13.025 5.402 ( 8.310 -5.359 -5.741) 11.434 5.751 ( -6.081 -0.709 -12.161) 13.615 5.906 ( 5.991 5.175 2.958) 8.451 6.822 ( 22.833 -5.358 0.611) 23.462 7.339 ( 0.561 2.339 -3.876) 4.562 7.976 ( -20.520 13.837 1.660) 24.805 8.662 ( -0.453 -10.257 3.262) 10.773 10.795 ( -8.127 -7.309 2.146) 11.138 10.992 ( 6.174 1.074 2.232) 6.652 12.459 ( -7.072 2.019 0.159) 7.357 12.724 ( -4.280 -3.920 -2.003) 6.140 13.481 ( 6.985 -9.565 -0.226) 11.846 13.860 ( -2.409 7.767 0.554) 8.151 ======================= Grid point 652 (122/144) ======================= q-point: ( 0.29 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.540 ( 10.373 14.227 2.393) 17.769 3.018 ( 1.608 3.903 15.049) 15.630 3.247 ( 9.676 8.155 -4.469) 13.420 4.451 ( -0.156 16.174 -5.856) 17.202 5.353 ( -3.781 -4.316 -3.405) 6.672 5.383 ( -1.093 -4.032 1.120) 4.326 5.562 ( -3.535 4.219 -6.027) 8.162 6.328 ( 22.422 4.973 3.575) 23.243 7.083 ( 15.457 -7.296 -2.061) 17.216 7.346 ( 2.041 -0.310 -5.836) 6.190 7.864 ( -12.129 16.265 -0.810) 20.305 8.562 ( -2.004 -4.860 3.489) 6.309 10.614 ( -6.551 -4.509 1.448) 8.083 11.085 ( 5.972 -3.411 2.205) 7.222 12.359 ( -7.937 4.005 0.390) 8.899 12.655 ( -0.250 -1.706 0.696) 1.860 13.502 ( 6.178 -9.347 -1.319) 11.281 13.855 ( -5.681 5.773 0.043) 8.100 ======================= Grid point 653 (123/144) ======================= q-point: ( 0.36 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.822 ( 7.522 10.845 0.708) 13.217 3.062 ( 0.775 2.132 9.177) 9.454 3.455 ( 7.693 3.003 -3.145) 8.837 4.614 ( 0.453 14.683 -6.352) 16.004 5.185 ( -6.180 -4.697 -1.592) 7.923 5.296 ( -5.654 0.701 5.167) 7.692 5.653 ( 3.802 5.009 -4.590) 7.785 6.577 ( 2.896 2.079 1.913) 4.047 7.300 ( 17.460 -6.913 -4.152) 19.232 7.415 ( 4.587 2.067 -3.716) 6.255 7.829 ( -6.642 8.303 -1.177) 10.698 8.510 ( -0.863 -0.313 2.246) 2.426 10.482 ( -4.852 -2.330 0.830) 5.446 11.130 ( 5.539 -6.917 1.704) 9.023 12.275 ( -7.332 5.725 0.359) 9.309 12.673 ( 3.151 -0.884 2.530) 4.137 13.508 ( 3.661 -6.289 -1.840) 7.506 13.794 ( -6.348 3.650 -0.091) 7.323 ======================= Grid point 654 (124/144) ======================= q-point: ( 0.43 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.987 ( 1.200 6.843 0.043) 6.947 3.095 ( 1.111 1.590 4.391) 4.800 3.569 ( 5.160 -1.970 -3.251) 6.409 4.704 ( -6.384 11.205 0.662) 12.913 5.084 ( -1.485 -2.114 -0.562) 2.644 5.253 ( -1.693 5.109 -0.701) 5.428 5.736 ( 0.983 2.628 -3.848) 4.762 6.582 ( -2.103 2.209 2.045) 3.673 7.365 ( 1.215 -5.537 -7.150) 9.125 7.593 ( 7.090 2.968 1.344) 7.803 7.793 ( -2.237 -0.052 -0.641) 2.328 8.522 ( 1.562 0.163 1.485) 2.161 10.407 ( -2.090 -0.513 0.419) 2.193 11.146 ( 5.420 -8.453 1.075) 10.099 12.228 ( -5.633 7.317 0.320) 9.239 12.719 ( 3.638 -2.420 2.193) 4.889 13.504 ( 0.397 -1.609 -1.327) 2.123 13.734 ( -3.296 1.912 0.009) 3.810 ======================= Grid point 655 (125/144) ======================= q-point: (-0.50 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.991 ( -6.079 2.608 -0.321) 6.622 3.132 ( 1.362 1.540 1.452) 2.517 3.584 ( 0.181 -4.645 -4.920) 6.769 4.620 ( -13.896 9.790 7.034) 18.396 5.079 ( 1.237 0.292 -0.010) 1.271 5.335 ( 4.950 3.609 -7.059) 9.346 5.733 ( -3.205 0.792 -3.683) 4.946 6.586 ( -0.407 2.943 2.082) 3.628 7.310 ( -0.450 -6.247 -2.318) 6.679 7.588 ( -7.066 -2.532 1.890) 7.740 7.795 ( 1.606 0.656 -1.162) 2.088 8.534 ( -0.274 -0.461 0.392) 0.664 10.407 ( 1.552 1.429 0.459) 2.159 11.153 ( 5.209 -8.652 0.499) 10.111 12.229 ( -3.377 8.485 0.235) 9.135 12.740 ( 2.373 -3.867 0.382) 4.553 13.489 ( -0.359 -1.373 0.003) 1.419 13.732 ( -0.237 3.656 0.181) 3.668 ======================= Grid point 656 (126/144) ======================= q-point: (-0.43 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.844 ( -11.816 -0.597 -1.301) 11.902 3.165 ( 0.720 0.958 1.283) 1.756 3.482 ( -6.475 -4.985 -6.716) 10.578 4.471 ( -15.043 11.598 6.487) 20.072 5.115 ( 1.822 1.165 2.485) 3.294 5.445 ( 5.967 -2.275 -6.552) 9.149 5.656 ( -5.662 0.400 -4.661) 7.344 6.598 ( -1.320 -1.089 0.294) 1.736 7.210 ( -1.840 -11.657 2.046) 11.977 7.393 ( -7.951 -6.595 0.230) 10.333 7.813 ( -4.801 8.873 0.055) 10.089 8.534 ( 1.178 1.188 0.018) 1.673 10.484 ( 4.740 2.836 0.698) 5.568 11.150 ( 3.990 -8.233 -0.045) 9.149 12.278 ( -1.097 9.182 0.069) 9.247 12.725 ( 0.398 -3.795 -2.039) 4.327 13.473 ( 2.756 -5.704 1.271) 6.461 13.784 ( -0.461 7.157 0.817) 7.218 ======================= Grid point 657 (127/144) ======================= q-point: (-0.36 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.599 ( -14.701 -2.026 -3.009) 15.142 3.137 ( -6.393 -2.821 6.123) 9.291 3.294 ( -7.813 -3.262 -9.818) 12.964 4.355 ( -13.738 15.137 3.019) 20.663 5.160 ( 2.773 -0.145 8.014) 8.482 5.443 ( -1.901 -6.528 -3.397) 7.601 5.588 ( -2.349 0.216 -3.406) 4.143 6.416 ( -12.464 -13.348 -5.401) 19.045 7.045 ( -2.381 -13.570 1.094) 13.821 7.266 ( -0.888 -1.334 2.339) 2.835 7.846 ( -5.945 18.537 0.545) 19.475 8.608 ( 6.394 -0.306 -0.776) 6.449 10.618 ( 7.420 3.224 1.081) 8.162 11.117 ( 0.987 -7.504 -0.664) 7.598 12.367 ( 0.547 9.509 -0.312) 9.530 12.693 ( 0.236 -2.526 -2.848) 3.814 13.470 ( 5.421 -9.348 1.633) 10.929 13.839 ( -2.404 8.203 1.469) 8.673 ======================= Grid point 658 (128/144) ======================= q-point: (-0.29 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.326 ( -14.156 -2.635 -4.264) 15.018 2.834 ( -20.517 -6.151 2.854) 21.609 3.209 ( -1.285 -3.362 -1.144) 3.776 4.302 ( -12.434 18.768 -1.103) 22.540 5.155 ( 0.334 -16.681 11.747) 20.405 5.289 ( -6.391 -3.679 -1.256) 7.481 5.577 ( 0.057 5.232 3.579) 6.339 6.030 ( -19.614 -3.215 -7.586) 21.274 6.849 ( -0.715 -19.753 -1.766) 19.845 7.294 ( 0.199 2.787 0.517) 2.842 8.006 ( 1.792 22.243 -1.385) 22.358 8.715 ( 8.707 -5.651 -1.415) 10.476 10.798 ( 9.841 3.110 1.817) 10.479 11.034 ( -2.305 -6.354 -1.405) 6.904 12.473 ( 1.157 8.435 -1.141) 8.590 12.706 ( 3.190 -0.082 -0.440) 3.222 13.470 ( 5.749 -10.086 0.896) 11.644 13.849 ( -5.241 6.559 1.479) 8.525 ======================= Grid point 659 (129/144) ======================= q-point: (-0.21 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.071 ( -11.477 -5.419 -1.261) 12.755 2.402 ( -22.611 -2.706 2.954) 22.963 3.153 ( -0.009 -5.119 6.752) 8.473 4.280 ( -11.744 16.624 -3.113) 20.591 4.807 ( -9.844 -23.835 5.764) 26.424 5.215 ( -3.246 -1.071 1.280) 3.650 5.629 ( -10.588 -1.000 -5.110) 11.799 5.824 ( -4.921 25.203 13.742) 29.125 6.648 ( 1.692 -22.144 -10.436) 24.538 7.285 ( -3.646 2.479 -2.044) 4.859 8.319 ( 11.319 15.461 -2.042) 19.270 8.769 ( 5.641 -9.238 -0.448) 10.833 10.861 ( -6.261 -1.928 1.134) 6.648 11.085 ( 15.723 0.172 -0.064) 15.724 12.562 ( 1.847 4.301 -1.349) 4.871 12.796 ( 4.896 2.914 1.927) 6.015 13.471 ( 4.518 -7.043 -0.097) 8.368 13.784 ( -7.984 3.316 0.885) 8.691 ======================= Grid point 664 (130/144) ======================= q-point: ( 0.14 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.271 ( 5.320 16.037 1.015) 16.927 2.775 ( 10.859 18.065 2.779) 21.260 3.129 ( -2.147 4.520 6.417) 8.137 4.637 ( -1.958 20.378 1.184) 20.506 4.861 ( 19.304 0.405 -2.108) 19.423 5.287 ( 3.647 2.354 -1.728) 4.672 5.692 ( 5.174 -1.500 2.925) 6.130 6.019 ( -6.950 -6.580 -7.957) 12.446 6.581 ( 6.433 15.721 -0.270) 16.988 7.333 ( 0.513 -1.467 -1.628) 2.250 8.342 ( 1.904 1.708 1.417) 2.924 8.533 ( -8.746 -8.836 0.043) 12.433 10.832 ( -5.620 -9.753 2.237) 11.476 10.947 ( 0.430 3.248 0.309) 3.291 12.561 ( -1.463 0.486 -1.534) 2.174 12.730 ( -1.174 -5.780 -0.345) 5.908 13.350 ( -2.238 -4.251 0.188) 4.808 13.918 ( 2.854 4.433 1.187) 5.404 ======================= Grid point 665 (131/144) ======================= q-point: ( 0.21 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.546 ( 7.571 16.405 1.328) 18.116 3.042 ( 2.648 7.620 13.060) 15.350 3.205 ( 5.003 9.052 -4.040) 11.104 4.714 ( -7.824 21.086 1.499) 22.541 5.242 ( 15.949 -1.330 -6.506) 17.276 5.342 ( 0.855 -2.475 -3.089) 4.049 5.753 ( -13.369 2.893 -9.007) 16.378 5.896 ( 23.316 -1.908 5.725) 24.085 6.892 ( 9.373 9.214 -0.310) 13.147 7.305 ( 0.819 -2.897 -3.105) 4.325 8.227 ( -15.701 4.903 -0.695) 16.464 8.484 ( 6.024 -3.717 3.793) 8.031 10.664 ( -4.956 -5.701 1.523) 7.706 10.972 ( 2.033 -3.034 1.273) 3.868 12.526 ( -5.109 3.972 0.021) 6.471 12.651 ( -1.995 -3.392 -0.789) 4.014 13.320 ( 4.322 -5.959 -0.670) 7.391 13.964 ( -1.630 2.805 0.941) 3.378 ======================= Grid point 666 (132/144) ======================= q-point: ( 0.29 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.827 ( 6.954 14.472 0.756) 16.074 3.090 ( -0.836 3.425 11.050) 11.599 3.381 ( 5.262 4.884 -4.097) 8.266 4.808 ( -3.698 17.249 -0.997) 17.669 5.242 ( -5.300 -5.303 -2.403) 7.873 5.351 ( 0.605 0.624 -1.117) 1.415 5.706 ( -2.477 10.487 -5.551) 12.122 6.362 ( 25.840 -0.001 1.071) 25.862 7.043 ( 5.045 2.246 0.312) 5.531 7.354 ( 4.954 1.171 -4.939) 7.092 8.032 ( -10.216 0.853 -0.971) 10.298 8.522 ( -0.091 0.691 3.296) 3.369 10.543 ( -4.722 -2.624 0.925) 5.481 10.963 ( 3.798 -8.389 1.465) 9.325 12.467 ( -7.083 5.854 0.118) 9.190 12.619 ( 1.154 -2.058 1.078) 2.594 13.365 ( 6.193 -3.682 -1.406) 7.341 13.924 ( -5.094 1.242 0.673) 5.286 ======================= Grid point 667 (133/144) ======================= q-point: ( 0.36 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.045 ( 3.029 11.274 -0.041) 11.674 3.107 ( -0.364 2.529 6.704) 7.174 3.475 ( 3.720 -0.372 -3.132) 4.877 4.909 ( -2.432 12.946 -0.738) 13.193 5.122 ( -4.636 -1.482 -0.020) 4.867 5.347 ( -2.670 3.647 0.603) 4.560 5.781 ( -1.264 8.789 -4.563) 9.983 6.621 ( 3.757 2.554 1.214) 4.703 7.198 ( 10.859 -4.210 -5.683) 12.959 7.477 ( 7.733 4.669 -0.509) 9.048 7.885 ( -7.439 -1.480 -0.835) 7.631 8.512 ( -0.625 -0.139 2.474) 2.555 10.451 ( -3.739 -0.855 0.556) 3.876 10.948 ( 5.635 -10.748 1.225) 12.197 12.414 ( -6.506 7.320 0.098) 9.794 12.630 ( 2.841 -3.329 1.494) 4.624 13.448 ( 4.880 0.340 -1.023) 4.998 13.832 ( -5.866 0.263 0.542) 5.897 ======================= Grid point 668 (134/144) ======================= q-point: ( 0.43 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.126 ( -2.305 4.029 1.939) 5.031 3.137 ( -1.110 5.278 0.895) 5.468 3.514 ( 2.672 -2.773 -4.184) 5.686 4.949 ( -8.499 12.071 2.299) 14.941 5.066 ( -0.150 0.126 -0.304) 0.362 5.347 ( -1.526 3.801 0.220) 4.101 5.812 ( -3.725 5.855 -3.732) 7.879 6.644 ( -2.503 2.980 2.897) 4.852 7.241 ( 2.190 -6.618 -7.320) 10.108 7.674 ( 1.801 3.475 1.806) 4.311 7.739 ( -1.640 -3.172 -1.033) 3.717 8.515 ( 1.392 -0.494 1.000) 1.784 10.411 ( -0.698 0.849 0.638) 1.271 10.945 ( 6.672 -11.036 0.787) 12.920 12.394 ( -4.978 8.525 0.221) 9.874 12.643 ( 3.281 -4.701 0.820) 5.791 13.500 ( -0.717 0.547 -0.239) 0.933 13.770 ( -1.151 1.935 0.440) 2.294 ======================= Grid point 670 (135/144) ======================= q-point: (-0.50 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.050 ( -10.332 2.841 -0.543) 10.729 3.167 ( 0.467 1.837 2.138) 2.857 3.501 ( -1.038 -3.356 -6.195) 7.122 4.880 ( -13.443 14.750 2.225) 20.081 5.099 ( 1.609 1.633 1.363) 2.667 5.363 ( 0.981 -0.048 -1.058) 1.444 5.769 ( -6.482 3.499 -2.942) 7.932 6.599 ( -2.940 -4.832 3.108) 6.454 7.181 ( -2.488 -4.642 -4.615) 7.002 7.481 ( -10.330 -6.483 -0.227) 12.198 7.869 ( 5.176 5.534 0.259) 7.582 8.537 ( 0.713 0.767 0.181) 1.063 10.446 ( 2.681 2.530 0.997) 3.818 10.957 ( 6.947 -10.196 0.361) 12.343 12.413 ( -2.999 9.167 0.208) 9.648 12.650 ( 2.894 -4.560 -0.274) 5.408 13.435 ( -3.639 -3.706 0.102) 5.195 13.828 ( 2.377 5.277 0.804) 5.843 ======================= Grid point 671 (136/144) ======================= q-point: (-0.43 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.848 ( -14.749 0.542 -1.274) 14.814 3.173 ( -1.125 -0.441 5.248) 5.385 3.405 ( -6.786 -2.804 -7.518) 10.509 4.812 ( -14.875 21.194 -0.923) 25.910 5.129 ( 0.477 -0.286 5.267) 5.296 5.368 ( 1.908 -4.610 -1.623) 5.247 5.680 ( -6.935 3.009 -2.017) 7.824 6.391 ( -7.383 -19.824 -1.909) 21.240 7.081 ( -6.526 0.081 -3.712) 7.508 7.288 ( -5.045 -3.930 1.853) 6.658 8.014 ( 3.711 9.711 0.511) 10.408 8.550 ( 0.126 -0.005 0.697) 0.709 10.539 ( 4.955 2.621 1.214) 5.735 10.978 ( 5.742 -7.951 0.120) 9.808 12.471 ( -0.869 9.087 -0.190) 9.131 12.648 ( 1.511 -3.509 -1.565) 4.129 13.344 ( -0.543 -6.344 0.508) 6.388 13.916 ( 1.156 5.372 1.309) 5.649 ======================= Grid point 672 (137/144) ======================= q-point: (-0.36 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.575 ( -16.589 -1.069 -1.394) 16.682 3.079 ( -10.513 -2.500 8.310) 13.631 3.240 ( -7.242 -2.588 -5.386) 9.389 4.791 ( -15.804 26.700 -5.124) 31.447 5.049 ( -4.753 -13.316 8.189) 16.339 5.334 ( -1.395 -2.252 -0.427) 2.683 5.634 ( -2.271 6.066 1.985) 6.775 6.072 ( -3.073 -18.538 -10.472) 21.512 6.893 ( -14.269 -3.195 -0.489) 14.630 7.268 ( 2.974 1.336 0.645) 3.324 8.201 ( 3.381 15.768 1.514) 16.197 8.526 ( 1.648 -8.263 -0.089) 8.426 10.665 ( 7.629 1.339 1.470) 7.884 10.985 ( 1.933 -4.516 0.151) 4.914 12.546 ( -0.201 6.107 -1.795) 6.368 12.648 ( 2.554 -1.370 -0.581) 2.956 13.307 ( 3.250 -5.462 0.565) 6.381 13.958 ( -1.678 3.401 1.454) 4.061 ======================= Grid point 680 (138/144) ======================= q-point: ( 0.21 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.849 ( 7.453 14.181 -0.324) 16.024 3.144 ( -0.882 3.398 9.591) 10.213 3.370 ( 2.884 6.499 -5.992) 9.299 5.020 ( -4.097 7.699 2.510) 9.075 5.204 ( 9.195 -3.130 -4.005) 10.506 5.312 ( 1.595 2.011 -0.752) 2.675 5.860 ( 18.089 4.192 0.486) 18.575 5.995 ( -6.169 15.111 -4.856) 17.029 7.073 ( 1.309 7.806 -0.872) 7.963 7.278 ( 4.157 0.991 -1.669) 4.588 8.130 ( -4.323 -8.792 -0.502) 9.811 8.534 ( 0.620 3.203 2.691) 4.229 10.573 ( -1.966 -3.837 1.237) 4.485 10.885 ( -3.650 -5.329 0.701) 6.497 12.578 ( -0.233 0.014 -0.330) 0.404 12.599 ( -1.494 -1.171 -0.299) 1.922 13.275 ( 1.685 1.667 -0.460) 2.414 13.973 ( -0.736 -1.648 1.214) 2.175 ======================= Grid point 681 (139/144) ======================= q-point: ( 0.29 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.086 ( 4.840 10.465 -0.085) 11.531 3.157 ( -0.853 4.204 7.193) 8.375 3.441 ( 1.258 1.621 -4.411) 4.865 5.034 ( -1.934 5.341 1.208) 5.808 5.173 ( -2.281 -1.740 0.392) 2.896 5.391 ( 0.927 2.605 -0.954) 2.925 5.988 ( -7.234 17.560 -4.262) 19.465 6.367 ( 25.559 0.891 -1.269) 25.606 7.108 ( -1.386 2.193 -1.214) 2.864 7.410 ( 6.558 5.614 -2.053) 8.874 7.971 ( -5.777 -5.369 -0.914) 7.939 8.535 ( -1.833 -0.327 2.709) 3.287 10.507 ( -3.190 -1.228 0.790) 3.508 10.782 ( 0.774 -9.269 1.010) 9.356 12.552 ( -2.707 1.809 -0.034) 3.256 12.576 ( -0.271 -1.512 0.417) 1.591 13.374 ( 5.484 4.341 -0.518) 7.013 13.909 ( -4.004 -2.544 1.052) 4.859 ======================= Grid point 682 (140/144) ======================= q-point: ( 0.36 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.149 ( -0.277 1.946 4.396) 4.815 3.254 ( -0.359 9.129 -0.334) 9.142 3.463 ( 1.173 -0.460 -3.734) 3.941 5.058 ( 0.118 2.681 1.046) 2.880 5.128 ( -2.887 1.295 0.647) 3.229 5.410 ( -1.004 2.444 1.610) 3.094 6.023 ( -8.330 15.820 -2.247) 18.020 6.665 ( 6.476 1.165 -0.580) 6.605 7.100 ( 3.822 -6.355 -6.591) 9.922 7.604 ( 7.804 7.729 1.029) 11.032 7.819 ( -7.159 -4.172 -0.935) 8.338 8.499 ( -0.596 -0.931 1.997) 2.282 10.447 ( -2.696 0.383 0.669) 2.804 10.737 ( 4.847 -10.086 0.950) 11.230 12.534 ( -2.846 4.145 0.112) 5.030 12.558 ( 1.060 -3.075 0.207) 3.259 13.508 ( 3.101 5.044 0.121) 5.923 13.810 ( -3.529 -2.328 0.893) 4.321 ======================= Grid point 683 (141/144) ======================= q-point: (-0.57 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.161 ( -0.503 1.098 3.274) 3.490 3.259 ( -6.813 4.840 -0.491) 8.372 3.476 ( 0.812 -1.187 -5.049) 5.250 5.075 ( -0.917 0.818 -0.579) 1.359 5.116 ( -0.678 3.869 1.808) 4.324 5.408 ( -2.218 2.380 1.975) 3.805 6.007 ( -11.285 14.790 -0.692) 18.617 6.620 ( -6.392 -7.291 2.589) 10.036 7.130 ( 4.930 -3.990 -8.607) 10.691 7.621 ( -11.303 -3.820 -0.288) 11.935 7.800 ( 7.436 4.656 0.619) 8.795 8.512 ( 2.252 0.101 0.831) 2.403 10.442 ( 0.667 2.326 1.096) 2.657 10.741 ( 6.658 -9.099 0.588) 11.290 12.534 ( -2.512 5.015 0.094) 5.610 12.560 ( 2.745 -3.038 0.101) 4.096 13.506 ( -6.140 -0.107 0.298) 6.148 13.810 ( 3.748 1.914 0.858) 4.295 ======================= Grid point 684 (142/144) ======================= q-point: (-0.50 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.088 ( -11.192 0.886 -0.242) 11.230 3.189 ( -2.028 -0.082 4.782) 5.195 3.454 ( -1.951 -1.503 -6.116) 6.594 5.068 ( -1.258 1.979 -1.828) 2.973 5.153 ( 0.356 3.404 2.207) 4.073 5.375 ( -4.125 1.591 0.398) 4.439 5.939 ( -13.764 15.663 0.257) 20.853 6.350 ( -10.021 -17.744 -0.046) 20.378 7.156 ( -0.231 -0.556 -5.907) 5.938 7.388 ( -10.770 -1.896 0.525) 10.948 7.962 ( 7.633 3.076 -0.241) 8.233 8.550 ( 1.286 0.092 1.312) 1.839 10.501 ( 2.744 2.508 1.347) 3.954 10.789 ( 7.756 -5.776 0.388) 9.678 12.550 ( -0.447 3.447 0.158) 3.480 12.585 ( 2.257 -1.360 -0.320) 2.655 13.370 ( -6.847 -2.123 -0.117) 7.169 13.908 ( 4.075 2.303 1.140) 4.817 ======================= Grid point 695 (143/144) ======================= q-point: ( 0.29 0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.168 ( 0.127 1.047 4.069) 4.204 3.307 ( 4.089 7.441 -0.230) 8.494 3.460 ( -0.386 0.365 -4.489) 4.520 5.079 ( -0.178 0.934 0.405) 1.034 5.147 ( -0.434 -1.528 1.368) 2.097 5.429 ( 0.575 1.143 2.750) 3.033 6.316 ( 4.185 10.551 -1.479) 11.447 6.422 ( 10.490 8.226 -1.227) 13.387 7.074 ( -5.489 -5.412 -6.165) 9.870 7.580 ( 5.423 10.105 0.259) 11.471 7.856 ( -2.680 -5.865 -0.429) 6.462 8.509 ( -1.682 -1.823 1.741) 3.031 10.485 ( -0.193 -1.123 1.043) 1.544 10.628 ( -3.677 -5.688 0.675) 6.807 12.523 ( -1.175 -1.855 -0.074) 2.197 12.590 ( 0.486 0.696 -0.035) 0.850 13.503 ( 4.519 7.712 0.363) 8.946 13.831 ( -2.988 -5.132 1.096) 6.039 ======================= Grid point 696 (144/144) ======================= q-point: ( 0.36 0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.174 ( -0.177 0.553 3.919) 3.962 3.390 ( -2.595 4.371 -1.493) 5.298 3.455 ( 0.740 -0.776 -3.469) 3.631 5.090 ( -0.387 1.315 0.638) 1.511 5.126 ( 0.365 -1.222 1.224) 1.767 5.438 ( -0.228 0.521 4.692) 4.727 6.368 ( -9.566 17.451 -1.501) 19.958 6.627 ( 0.984 -6.265 -0.764) 6.387 6.960 ( 5.195 -6.160 -8.131) 11.448 7.729 ( 0.737 2.365 0.642) 2.559 7.760 ( -2.107 -0.052 -0.333) 2.134 8.484 ( 0.484 -0.478 1.671) 1.804 10.471 ( -1.518 2.286 0.894) 2.886 10.572 ( 3.775 -6.242 0.780) 7.336 12.504 ( 0.871 -1.470 -0.268) 1.730 12.597 ( -0.900 1.510 -0.015) 1.758 13.615 ( -2.928 5.010 0.782) 5.855 13.747 ( 2.123 -3.621 0.995) 4.314 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/24696 10.0 4653.705 4653.705 5566.771 0.000 0.000 -0.000 3/24696 20.0 1105.250 1105.250 1384.095 0.000 0.000 -0.000 3/24696 30.0 302.487 302.487 380.851 0.000 0.000 -0.000 3/24696 40.0 120.917 120.917 144.761 0.000 0.000 -0.000 3/24696 50.0 64.659 64.659 72.209 -0.000 0.000 -0.000 3/24696 60.0 41.597 41.597 43.503 -0.000 0.000 -0.000 3/24696 70.0 30.065 30.065 29.711 -0.000 0.000 -0.000 3/24696 80.0 23.420 23.420 22.082 -0.000 0.000 -0.000 3/24696 90.0 19.172 19.172 17.400 -0.000 0.000 -0.000 3/24696 100.0 16.243 16.243 14.296 -0.000 0.000 -0.000 3/24696 110.0 14.105 14.105 12.111 -0.000 0.000 -0.000 3/24696 120.0 12.477 12.477 10.500 -0.000 0.000 -0.000 3/24696 130.0 11.196 11.196 9.268 -0.000 0.000 -0.000 3/24696 140.0 10.161 10.161 8.298 -0.000 0.000 -0.000 3/24696 150.0 9.308 9.308 7.515 -0.000 0.000 -0.000 3/24696 160.0 8.591 8.591 6.870 -0.000 0.000 -0.000 3/24696 170.0 7.981 7.981 6.330 -0.000 0.000 -0.000 3/24696 180.0 7.455 7.455 5.871 -0.000 0.000 -0.000 3/24696 190.0 6.997 6.997 5.477 -0.000 0.000 -0.000 3/24696 200.0 6.594 6.594 5.134 -0.000 0.000 -0.000 3/24696 210.0 6.237 6.237 4.833 -0.000 0.000 -0.000 3/24696 220.0 5.918 5.918 4.566 -0.000 0.000 -0.000 3/24696 230.0 5.631 5.631 4.329 -0.000 0.000 -0.000 3/24696 240.0 5.372 5.372 4.116 -0.000 0.000 -0.000 3/24696 250.0 5.136 5.136 3.924 -0.000 0.000 -0.000 3/24696 260.0 4.922 4.922 3.749 -0.000 0.000 -0.000 3/24696 270.0 4.725 4.725 3.590 -0.000 0.000 -0.000 3/24696 280.0 4.543 4.543 3.445 -0.000 0.000 -0.000 3/24696 290.0 4.376 4.376 3.311 -0.000 0.000 -0.000 3/24696 300.0 4.221 4.221 3.188 -0.000 0.000 -0.000 3/24696 310.0 4.077 4.077 3.074 -0.000 0.000 -0.000 3/24696 320.0 3.942 3.942 2.968 -0.000 0.000 -0.000 3/24696 330.0 3.817 3.817 2.869 -0.000 0.000 -0.000 3/24696 340.0 3.699 3.699 2.777 -0.000 0.000 -0.000 3/24696 350.0 3.589 3.589 2.691 -0.000 0.000 -0.000 3/24696 360.0 3.486 3.486 2.610 -0.000 0.000 -0.000 3/24696 370.0 3.388 3.388 2.534 -0.000 0.000 -0.000 3/24696 380.0 3.296 3.296 2.462 -0.000 0.000 -0.000 3/24696 390.0 3.208 3.208 2.395 -0.000 0.000 -0.000 3/24696 400.0 3.126 3.126 2.331 -0.000 0.000 -0.000 3/24696 410.0 3.047 3.047 2.270 -0.000 0.000 -0.000 3/24696 420.0 2.973 2.973 2.213 -0.000 0.000 -0.000 3/24696 430.0 2.902 2.902 2.159 -0.000 0.000 -0.000 3/24696 440.0 2.835 2.835 2.107 -0.000 0.000 -0.000 3/24696 450.0 2.770 2.770 2.058 -0.000 0.000 -0.000 3/24696 460.0 2.709 2.709 2.011 -0.000 0.000 -0.000 3/24696 470.0 2.650 2.650 1.966 -0.000 0.000 -0.000 3/24696 480.0 2.594 2.594 1.923 -0.000 0.000 -0.000 3/24696 490.0 2.540 2.540 1.882 -0.000 0.000 -0.000 3/24696 500.0 2.489 2.489 1.843 -0.000 0.000 -0.000 3/24696 510.0 2.439 2.439 1.806 -0.000 0.000 -0.000 3/24696 520.0 2.392 2.392 1.769 -0.000 0.000 -0.000 3/24696 530.0 2.346 2.346 1.735 -0.000 0.000 -0.000 3/24696 540.0 2.302 2.302 1.702 -0.000 0.000 -0.000 3/24696 550.0 2.260 2.260 1.670 -0.000 0.000 -0.000 3/24696 560.0 2.219 2.219 1.639 -0.000 0.000 -0.000 3/24696 570.0 2.180 2.180 1.609 -0.000 0.000 -0.000 3/24696 580.0 2.142 2.142 1.581 -0.000 0.000 -0.000 3/24696 590.0 2.105 2.105 1.553 -0.000 0.000 -0.000 3/24696 600.0 2.070 2.070 1.526 -0.000 0.000 -0.000 3/24696 610.0 2.036 2.036 1.501 -0.000 0.000 -0.000 3/24696 620.0 2.003 2.003 1.476 -0.000 0.000 -0.000 3/24696 630.0 1.971 1.971 1.452 -0.000 0.000 -0.000 3/24696 640.0 1.940 1.940 1.429 -0.000 0.000 -0.000 3/24696 650.0 1.910 1.910 1.406 -0.000 0.000 -0.000 3/24696 660.0 1.881 1.881 1.384 -0.000 0.000 -0.000 3/24696 670.0 1.852 1.852 1.363 -0.000 0.000 -0.000 3/24696 680.0 1.825 1.825 1.343 -0.000 0.000 -0.000 3/24696 690.0 1.799 1.799 1.323 -0.000 0.000 -0.000 3/24696 700.0 1.773 1.773 1.304 -0.000 0.000 -0.000 3/24696 710.0 1.748 1.748 1.285 -0.000 0.000 -0.000 3/24696 720.0 1.723 1.723 1.267 -0.000 0.000 -0.000 3/24696 730.0 1.700 1.700 1.249 -0.000 0.000 -0.000 3/24696 740.0 1.677 1.677 1.232 -0.000 0.000 -0.000 3/24696 750.0 1.654 1.654 1.215 -0.000 0.000 -0.000 3/24696 760.0 1.633 1.633 1.199 -0.000 0.000 -0.000 3/24696 770.0 1.611 1.611 1.183 -0.000 0.000 -0.000 3/24696 780.0 1.591 1.591 1.168 -0.000 0.000 -0.000 3/24696 790.0 1.571 1.571 1.153 -0.000 0.000 -0.000 3/24696 800.0 1.551 1.551 1.138 -0.000 0.000 -0.000 3/24696 810.0 1.532 1.532 1.124 -0.000 0.000 -0.000 3/24696 820.0 1.513 1.513 1.110 -0.000 0.000 -0.000 3/24696 830.0 1.495 1.495 1.097 -0.000 0.000 -0.000 3/24696 840.0 1.477 1.477 1.083 -0.000 0.000 -0.000 3/24696 850.0 1.460 1.460 1.070 -0.000 0.000 -0.000 3/24696 860.0 1.443 1.443 1.058 -0.000 0.000 -0.000 3/24696 870.0 1.426 1.426 1.046 -0.000 0.000 -0.000 3/24696 880.0 1.410 1.410 1.034 -0.000 0.000 -0.000 3/24696 890.0 1.394 1.394 1.022 -0.000 0.000 -0.000 3/24696 900.0 1.379 1.379 1.010 -0.000 0.000 -0.000 3/24696 910.0 1.364 1.364 0.999 -0.000 0.000 -0.000 3/24696 920.0 1.349 1.349 0.988 -0.000 0.000 -0.000 3/24696 930.0 1.334 1.334 0.977 -0.000 0.000 -0.000 3/24696 940.0 1.320 1.320 0.967 -0.000 0.000 -0.000 3/24696 950.0 1.306 1.306 0.957 -0.000 0.000 -0.000 3/24696 960.0 1.293 1.293 0.947 -0.000 0.000 -0.000 3/24696 970.0 1.279 1.279 0.937 -0.000 0.000 -0.000 3/24696 980.0 1.266 1.266 0.927 -0.000 0.000 -0.000 3/24696 990.0 1.254 1.254 0.918 -0.000 0.000 -0.000 3/24696 1000.0 1.241 1.241 0.908 -0.000 0.000 -0.000 3/24696 Thermal conductivity related properties were written into "kappa-m14147.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:53:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|