----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:50:33]------------------------- 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 4.351856354402063 0.000000000000000 0.000000000000000 b -2.175928177201031 3.768818156532920 0.000000000000000 c 0.000000000000000 0.000000000000000 7.521823280000000 Atomic positions (fractional): *1 Mg 0.66666666666667 0.33333333333333 0.37613442159683 24.305 2 Mg 0.33333333333333 0.66666666666667 0.62386557840317 24.305 *3 P 0.66666666666667 0.33333333333333 0.72536923822273 30.974 4 P 0.33333333333333 0.66666666666667 0.27463076177727 30.974 *5 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.351856354402063 0.000000000000000 0.000000000000000 b -2.175928177201031 3.768818156532920 0.000000000000000 c 0.000000000000000 0.000000000000000 7.521823280000000 Atomic positions (fractional): *1 Mg 0.66666666666667 0.33333333333333 0.37613442159683 24.305 > 1 2 Mg 0.33333333333333 0.66666666666667 0.62386557840317 24.305 > 2 *3 P 0.66666666666667 0.33333333333333 0.72536923822273 30.974 > 3 4 P 0.33333333333333 0.66666666666667 0.27463076177727 30.974 > 4 *5 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.055569063206189 0.000000000000000 0.000000000000000 b -6.527784531603093 11.306454469598760 0.000000000000000 c 0.000000000000000 0.000000000000000 15.043646559999999 Atomic positions (fractional): *1 Mg 0.22222222222222 0.11111111111111 0.18806721079841 24.305 > 1 2 Mg 0.55555555555556 0.11111111111111 0.18806721079841 24.305 > 1 3 Mg 0.88888888888889 0.11111111111111 0.18806721079841 24.305 > 1 4 Mg 0.22222222222222 0.44444444444444 0.18806721079841 24.305 > 1 5 Mg 0.55555555555556 0.44444444444444 0.18806721079841 24.305 > 1 6 Mg 0.88888888888889 0.44444444444444 0.18806721079841 24.305 > 1 7 Mg 0.22222222222222 0.77777777777778 0.18806721079841 24.305 > 1 8 Mg 0.55555555555556 0.77777777777778 0.18806721079841 24.305 > 1 9 Mg 0.88888888888889 0.77777777777778 0.18806721079841 24.305 > 1 10 Mg 0.22222222222222 0.11111111111111 0.68806721079841 24.305 > 1 11 Mg 0.55555555555556 0.11111111111111 0.68806721079841 24.305 > 1 12 Mg 0.88888888888889 0.11111111111111 0.68806721079841 24.305 > 1 13 Mg 0.22222222222222 0.44444444444444 0.68806721079841 24.305 > 1 14 Mg 0.55555555555556 0.44444444444444 0.68806721079841 24.305 > 1 15 Mg 0.88888888888889 0.44444444444444 0.68806721079841 24.305 > 1 16 Mg 0.22222222222222 0.77777777777778 0.68806721079841 24.305 > 1 17 Mg 0.55555555555556 0.77777777777778 0.68806721079841 24.305 > 1 18 Mg 0.88888888888889 0.77777777777778 0.68806721079841 24.305 > 1 19 Mg 0.11111111111111 0.22222222222222 0.31193278920159 24.305 > 2 20 Mg 0.44444444444444 0.22222222222222 0.31193278920159 24.305 > 2 21 Mg 0.77777777777778 0.22222222222222 0.31193278920159 24.305 > 2 22 Mg 0.11111111111111 0.55555555555556 0.31193278920159 24.305 > 2 23 Mg 0.44444444444444 0.55555555555556 0.31193278920159 24.305 > 2 24 Mg 0.77777777777778 0.55555555555556 0.31193278920159 24.305 > 2 25 Mg 0.11111111111111 0.88888888888889 0.31193278920159 24.305 > 2 26 Mg 0.44444444444444 0.88888888888889 0.31193278920159 24.305 > 2 27 Mg 0.77777777777778 0.88888888888889 0.31193278920159 24.305 > 2 28 Mg 0.11111111111111 0.22222222222222 0.81193278920159 24.305 > 2 29 Mg 0.44444444444444 0.22222222222222 0.81193278920159 24.305 > 2 30 Mg 0.77777777777778 0.22222222222222 0.81193278920159 24.305 > 2 31 Mg 0.11111111111111 0.55555555555556 0.81193278920159 24.305 > 2 32 Mg 0.44444444444444 0.55555555555556 0.81193278920159 24.305 > 2 33 Mg 0.77777777777778 0.55555555555556 0.81193278920159 24.305 > 2 34 Mg 0.11111111111111 0.88888888888889 0.81193278920159 24.305 > 2 35 Mg 0.44444444444444 0.88888888888889 0.81193278920159 24.305 > 2 36 Mg 0.77777777777778 0.88888888888889 0.81193278920159 24.305 > 2 *37 P 0.22222222222222 0.11111111111111 0.36268461911136 30.974 > 3 38 P 0.55555555555556 0.11111111111111 0.36268461911136 30.974 > 3 39 P 0.88888888888889 0.11111111111111 0.36268461911136 30.974 > 3 40 P 0.22222222222222 0.44444444444444 0.36268461911136 30.974 > 3 41 P 0.55555555555556 0.44444444444444 0.36268461911136 30.974 > 3 42 P 0.88888888888889 0.44444444444444 0.36268461911136 30.974 > 3 43 P 0.22222222222222 0.77777777777778 0.36268461911136 30.974 > 3 44 P 0.55555555555556 0.77777777777778 0.36268461911136 30.974 > 3 45 P 0.88888888888889 0.77777777777778 0.36268461911136 30.974 > 3 46 P 0.22222222222222 0.11111111111111 0.86268461911136 30.974 > 3 47 P 0.55555555555556 0.11111111111111 0.86268461911136 30.974 > 3 48 P 0.88888888888889 0.11111111111111 0.86268461911136 30.974 > 3 49 P 0.22222222222222 0.44444444444444 0.86268461911136 30.974 > 3 50 P 0.55555555555556 0.44444444444444 0.86268461911136 30.974 > 3 51 P 0.88888888888889 0.44444444444444 0.86268461911136 30.974 > 3 52 P 0.22222222222222 0.77777777777778 0.86268461911136 30.974 > 3 53 P 0.55555555555556 0.77777777777778 0.86268461911136 30.974 > 3 54 P 0.88888888888889 0.77777777777778 0.86268461911136 30.974 > 3 55 P 0.11111111111111 0.22222222222222 0.13731538088864 30.974 > 4 56 P 0.44444444444444 0.22222222222222 0.13731538088864 30.974 > 4 57 P 0.77777777777778 0.22222222222222 0.13731538088864 30.974 > 4 58 P 0.11111111111111 0.55555555555556 0.13731538088864 30.974 > 4 59 P 0.44444444444444 0.55555555555556 0.13731538088864 30.974 > 4 60 P 0.77777777777778 0.55555555555556 0.13731538088864 30.974 > 4 61 P 0.11111111111111 0.88888888888889 0.13731538088864 30.974 > 4 62 P 0.44444444444444 0.88888888888889 0.13731538088864 30.974 > 4 63 P 0.77777777777778 0.88888888888889 0.13731538088864 30.974 > 4 64 P 0.11111111111111 0.22222222222222 0.63731538088864 30.974 > 4 65 P 0.44444444444444 0.22222222222222 0.63731538088864 30.974 > 4 66 P 0.77777777777778 0.22222222222222 0.63731538088864 30.974 > 4 67 P 0.11111111111111 0.55555555555556 0.63731538088864 30.974 > 4 68 P 0.44444444444444 0.55555555555556 0.63731538088864 30.974 > 4 69 P 0.77777777777778 0.55555555555556 0.63731538088864 30.974 > 4 70 P 0.11111111111111 0.88888888888889 0.63731538088864 30.974 > 4 71 P 0.44444444444444 0.88888888888889 0.63731538088864 30.974 > 4 72 P 0.77777777777778 0.88888888888889 0.63731538088864 30.974 > 4 *73 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 5 74 Ba 0.33333333333333 0.00000000000000 0.00000000000000 137.327 > 5 75 Ba 0.66666666666667 0.00000000000000 0.00000000000000 137.327 > 5 76 Ba 0.00000000000000 0.33333333333333 0.00000000000000 137.327 > 5 77 Ba 0.33333333333333 0.33333333333333 0.00000000000000 137.327 > 5 78 Ba 0.66666666666667 0.33333333333333 0.00000000000000 137.327 > 5 79 Ba 0.00000000000000 0.66666666666667 0.00000000000000 137.327 > 5 80 Ba 0.33333333333333 0.66666666666667 0.00000000000000 137.327 > 5 81 Ba 0.66666666666667 0.66666666666667 0.00000000000000 137.327 > 5 82 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 5 83 Ba 0.33333333333333 0.00000000000000 0.50000000000000 137.327 > 5 84 Ba 0.66666666666667 0.00000000000000 0.50000000000000 137.327 > 5 85 Ba 0.00000000000000 0.33333333333333 0.50000000000000 137.327 > 5 86 Ba 0.33333333333333 0.33333333333333 0.50000000000000 137.327 > 5 87 Ba 0.66666666666667 0.33333333333333 0.50000000000000 137.327 > 5 88 Ba 0.00000000000000 0.66666666666667 0.50000000000000 137.327 > 5 89 Ba 0.33333333333333 0.66666666666667 0.50000000000000 137.327 > 5 90 Ba 0.66666666666667 0.66666666666667 0.50000000000000 137.327 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.0354567 0.0000000 0.0000000 0.0000000 10.0354567 0.0000000 0.0000000 0.0000000 9.1189002 -------------------------- Born effective charges -------------------------- 1 Mg 1.8507387 0.0000000 0.0000000 0.0000000 1.8507387 0.0000000 0.0000000 0.0000000 1.7028510 2 Mg 1.8507387 0.0000000 0.0000000 0.0000000 1.8507387 0.0000000 0.0000000 0.0000000 1.7028510 3 P -3.2652508 0.0000000 0.0000000 0.0000000 -3.2652508 0.0000000 0.0000000 0.0000000 -3.3415244 4 P -3.2652508 0.0000000 0.0000000 0.0000000 -3.2652508 0.0000000 0.0000000 0.0000000 -3.3415244 5 Ba 2.8290242 -0.0000000 0.0000000 0.0000000 2.8290242 0.0000000 0.0000000 0.0000000 3.2773468 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 270/270 Permutation basis: 2400/2400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 224 Number of blocks in projector: 224 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: 102 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (224, 218), data: False |-- (56, 53), data: True |-- (66, 66), data: True |-- (102, 99), data: True ----- Solver_atoms: 1 -- 90 / 90 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.132 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.149 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 270/270 Permutation basis: 2400/2400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 224 Number of blocks in projector: 224 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: 102 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (224, 218), data: False |-- (56, 53), data: True |-- (66, 66), data: True |-- (102, 99), 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 22:50:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:50:37]------------------------- 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 4.351856354402063 0.000000000000000 0.000000000000000 b -2.175928177201031 3.768818156532920 0.000000000000000 c 0.000000000000000 0.000000000000000 7.521823280000000 Atomic positions (fractional): 1 Mg 0.66666666666667 0.33333333333333 0.37613442159683 24.305 2 Mg 0.33333333333333 0.66666666666667 0.62386557840317 24.305 3 P 0.66666666666667 0.33333333333333 0.72536923822273 30.974 4 P 0.33333333333333 0.66666666666667 0.27463076177727 30.974 5 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.055569063206189 0.000000000000000 0.000000000000000 b -6.527784531603093 11.306454469598760 0.000000000000000 c 0.000000000000000 0.000000000000000 15.043646559999999 Atomic positions (fractional): 1 Mg 0.22222222222222 0.11111111111111 0.18806721079841 24.305 > 1 2 Mg 0.55555555555556 0.11111111111111 0.18806721079841 24.305 > 1 3 Mg 0.88888888888889 0.11111111111111 0.18806721079841 24.305 > 1 4 Mg 0.22222222222222 0.44444444444444 0.18806721079841 24.305 > 1 5 Mg 0.55555555555556 0.44444444444444 0.18806721079841 24.305 > 1 6 Mg 0.88888888888889 0.44444444444444 0.18806721079841 24.305 > 1 7 Mg 0.22222222222222 0.77777777777778 0.18806721079841 24.305 > 1 8 Mg 0.55555555555556 0.77777777777778 0.18806721079841 24.305 > 1 9 Mg 0.88888888888889 0.77777777777778 0.18806721079841 24.305 > 1 10 Mg 0.22222222222222 0.11111111111111 0.68806721079841 24.305 > 1 11 Mg 0.55555555555556 0.11111111111111 0.68806721079841 24.305 > 1 12 Mg 0.88888888888889 0.11111111111111 0.68806721079841 24.305 > 1 13 Mg 0.22222222222222 0.44444444444444 0.68806721079841 24.305 > 1 14 Mg 0.55555555555556 0.44444444444444 0.68806721079841 24.305 > 1 15 Mg 0.88888888888889 0.44444444444444 0.68806721079841 24.305 > 1 16 Mg 0.22222222222222 0.77777777777778 0.68806721079841 24.305 > 1 17 Mg 0.55555555555556 0.77777777777778 0.68806721079841 24.305 > 1 18 Mg 0.88888888888889 0.77777777777778 0.68806721079841 24.305 > 1 19 Mg 0.11111111111111 0.22222222222222 0.31193278920159 24.305 > 19 20 Mg 0.44444444444444 0.22222222222222 0.31193278920159 24.305 > 19 21 Mg 0.77777777777778 0.22222222222222 0.31193278920159 24.305 > 19 22 Mg 0.11111111111111 0.55555555555556 0.31193278920159 24.305 > 19 23 Mg 0.44444444444444 0.55555555555556 0.31193278920159 24.305 > 19 24 Mg 0.77777777777778 0.55555555555556 0.31193278920159 24.305 > 19 25 Mg 0.11111111111111 0.88888888888889 0.31193278920159 24.305 > 19 26 Mg 0.44444444444444 0.88888888888889 0.31193278920159 24.305 > 19 27 Mg 0.77777777777778 0.88888888888889 0.31193278920159 24.305 > 19 28 Mg 0.11111111111111 0.22222222222222 0.81193278920159 24.305 > 19 29 Mg 0.44444444444444 0.22222222222222 0.81193278920159 24.305 > 19 30 Mg 0.77777777777778 0.22222222222222 0.81193278920159 24.305 > 19 31 Mg 0.11111111111111 0.55555555555556 0.81193278920159 24.305 > 19 32 Mg 0.44444444444444 0.55555555555556 0.81193278920159 24.305 > 19 33 Mg 0.77777777777778 0.55555555555556 0.81193278920159 24.305 > 19 34 Mg 0.11111111111111 0.88888888888889 0.81193278920159 24.305 > 19 35 Mg 0.44444444444444 0.88888888888889 0.81193278920159 24.305 > 19 36 Mg 0.77777777777778 0.88888888888889 0.81193278920159 24.305 > 19 37 P 0.22222222222222 0.11111111111111 0.36268461911136 30.974 > 37 38 P 0.55555555555556 0.11111111111111 0.36268461911136 30.974 > 37 39 P 0.88888888888889 0.11111111111111 0.36268461911136 30.974 > 37 40 P 0.22222222222222 0.44444444444444 0.36268461911136 30.974 > 37 41 P 0.55555555555556 0.44444444444444 0.36268461911136 30.974 > 37 42 P 0.88888888888889 0.44444444444444 0.36268461911136 30.974 > 37 43 P 0.22222222222222 0.77777777777778 0.36268461911136 30.974 > 37 44 P 0.55555555555556 0.77777777777778 0.36268461911136 30.974 > 37 45 P 0.88888888888889 0.77777777777778 0.36268461911136 30.974 > 37 46 P 0.22222222222222 0.11111111111111 0.86268461911136 30.974 > 37 47 P 0.55555555555556 0.11111111111111 0.86268461911136 30.974 > 37 48 P 0.88888888888889 0.11111111111111 0.86268461911136 30.974 > 37 49 P 0.22222222222222 0.44444444444444 0.86268461911136 30.974 > 37 50 P 0.55555555555556 0.44444444444444 0.86268461911136 30.974 > 37 51 P 0.88888888888889 0.44444444444444 0.86268461911136 30.974 > 37 52 P 0.22222222222222 0.77777777777778 0.86268461911136 30.974 > 37 53 P 0.55555555555556 0.77777777777778 0.86268461911136 30.974 > 37 54 P 0.88888888888889 0.77777777777778 0.86268461911136 30.974 > 37 55 P 0.11111111111111 0.22222222222222 0.13731538088864 30.974 > 55 56 P 0.44444444444444 0.22222222222222 0.13731538088864 30.974 > 55 57 P 0.77777777777778 0.22222222222222 0.13731538088864 30.974 > 55 58 P 0.11111111111111 0.55555555555556 0.13731538088864 30.974 > 55 59 P 0.44444444444444 0.55555555555556 0.13731538088864 30.974 > 55 60 P 0.77777777777778 0.55555555555556 0.13731538088864 30.974 > 55 61 P 0.11111111111111 0.88888888888889 0.13731538088864 30.974 > 55 62 P 0.44444444444444 0.88888888888889 0.13731538088864 30.974 > 55 63 P 0.77777777777778 0.88888888888889 0.13731538088864 30.974 > 55 64 P 0.11111111111111 0.22222222222222 0.63731538088864 30.974 > 55 65 P 0.44444444444444 0.22222222222222 0.63731538088864 30.974 > 55 66 P 0.77777777777778 0.22222222222222 0.63731538088864 30.974 > 55 67 P 0.11111111111111 0.55555555555556 0.63731538088864 30.974 > 55 68 P 0.44444444444444 0.55555555555556 0.63731538088864 30.974 > 55 69 P 0.77777777777778 0.55555555555556 0.63731538088864 30.974 > 55 70 P 0.11111111111111 0.88888888888889 0.63731538088864 30.974 > 55 71 P 0.44444444444444 0.88888888888889 0.63731538088864 30.974 > 55 72 P 0.77777777777778 0.88888888888889 0.63731538088864 30.974 > 55 73 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 73 74 Ba 0.33333333333333 0.00000000000000 0.00000000000000 137.327 > 73 75 Ba 0.66666666666667 0.00000000000000 0.00000000000000 137.327 > 73 76 Ba 0.00000000000000 0.33333333333333 0.00000000000000 137.327 > 73 77 Ba 0.33333333333333 0.33333333333333 0.00000000000000 137.327 > 73 78 Ba 0.66666666666667 0.33333333333333 0.00000000000000 137.327 > 73 79 Ba 0.00000000000000 0.66666666666667 0.00000000000000 137.327 > 73 80 Ba 0.33333333333333 0.66666666666667 0.00000000000000 137.327 > 73 81 Ba 0.66666666666667 0.66666666666667 0.00000000000000 137.327 > 73 82 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 73 83 Ba 0.33333333333333 0.00000000000000 0.50000000000000 137.327 > 73 84 Ba 0.66666666666667 0.00000000000000 0.50000000000000 137.327 > 73 85 Ba 0.00000000000000 0.33333333333333 0.50000000000000 137.327 > 73 86 Ba 0.33333333333333 0.33333333333333 0.50000000000000 137.327 > 73 87 Ba 0.66666666666667 0.33333333333333 0.50000000000000 137.327 > 73 88 Ba 0.00000000000000 0.66666666666667 0.50000000000000 137.327 > 73 89 Ba 0.33333333333333 0.66666666666667 0.50000000000000 137.327 > 73 90 Ba 0.66666666666667 0.66666666666667 0.50000000000000 137.327 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.0354567 0.0000000 0.0000000 0.0000000 10.0354567 0.0000000 0.0000000 0.0000000 9.1189002 -------------------------- Born effective charges -------------------------- 1 Mg 1.8507387 0.0000000 0.0000000 0.0000000 1.8507387 0.0000000 0.0000000 0.0000000 1.7028510 2 Mg 1.8507387 0.0000000 0.0000000 0.0000000 1.8507387 0.0000000 0.0000000 0.0000000 1.7028510 3 P -3.2652508 0.0000000 0.0000000 0.0000000 -3.2652508 0.0000000 0.0000000 0.0000000 -3.3415244 4 P -3.2652508 0.0000000 0.0000000 0.0000000 -3.2652508 0.0000000 0.0000000 0.0000000 -3.3415244 5 Ba 2.8290242 -0.0000000 0.0000000 0.0000000 2.8290242 0.0000000 0.0000000 0.0000000 3.2773468 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:50:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:50:42]------------------------- 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 4.351856354402063 0.000000000000000 0.000000000000000 b -2.175928177201031 3.768818156532920 0.000000000000000 c 0.000000000000000 0.000000000000000 7.521823280000000 Atomic positions (fractional): 1 Mg 0.66666666666667 0.33333333333333 0.37613442159683 24.305 2 Mg 0.33333333333333 0.66666666666667 0.62386557840317 24.305 3 P 0.66666666666667 0.33333333333333 0.72536923822273 30.974 4 P 0.33333333333333 0.66666666666667 0.27463076177727 30.974 5 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.055569063206189 0.000000000000000 0.000000000000000 b -6.527784531603093 11.306454469598760 0.000000000000000 c 0.000000000000000 0.000000000000000 15.043646559999999 Atomic positions (fractional): 1 Mg 0.22222222222222 0.11111111111111 0.18806721079841 24.305 > 1 2 Mg 0.55555555555556 0.11111111111111 0.18806721079841 24.305 > 1 3 Mg 0.88888888888889 0.11111111111111 0.18806721079841 24.305 > 1 4 Mg 0.22222222222222 0.44444444444444 0.18806721079841 24.305 > 1 5 Mg 0.55555555555556 0.44444444444444 0.18806721079841 24.305 > 1 6 Mg 0.88888888888889 0.44444444444444 0.18806721079841 24.305 > 1 7 Mg 0.22222222222222 0.77777777777778 0.18806721079841 24.305 > 1 8 Mg 0.55555555555556 0.77777777777778 0.18806721079841 24.305 > 1 9 Mg 0.88888888888889 0.77777777777778 0.18806721079841 24.305 > 1 10 Mg 0.22222222222222 0.11111111111111 0.68806721079841 24.305 > 1 11 Mg 0.55555555555556 0.11111111111111 0.68806721079841 24.305 > 1 12 Mg 0.88888888888889 0.11111111111111 0.68806721079841 24.305 > 1 13 Mg 0.22222222222222 0.44444444444444 0.68806721079841 24.305 > 1 14 Mg 0.55555555555556 0.44444444444444 0.68806721079841 24.305 > 1 15 Mg 0.88888888888889 0.44444444444444 0.68806721079841 24.305 > 1 16 Mg 0.22222222222222 0.77777777777778 0.68806721079841 24.305 > 1 17 Mg 0.55555555555556 0.77777777777778 0.68806721079841 24.305 > 1 18 Mg 0.88888888888889 0.77777777777778 0.68806721079841 24.305 > 1 19 Mg 0.11111111111111 0.22222222222222 0.31193278920159 24.305 > 19 20 Mg 0.44444444444444 0.22222222222222 0.31193278920159 24.305 > 19 21 Mg 0.77777777777778 0.22222222222222 0.31193278920159 24.305 > 19 22 Mg 0.11111111111111 0.55555555555556 0.31193278920159 24.305 > 19 23 Mg 0.44444444444444 0.55555555555556 0.31193278920159 24.305 > 19 24 Mg 0.77777777777778 0.55555555555556 0.31193278920159 24.305 > 19 25 Mg 0.11111111111111 0.88888888888889 0.31193278920159 24.305 > 19 26 Mg 0.44444444444444 0.88888888888889 0.31193278920159 24.305 > 19 27 Mg 0.77777777777778 0.88888888888889 0.31193278920159 24.305 > 19 28 Mg 0.11111111111111 0.22222222222222 0.81193278920159 24.305 > 19 29 Mg 0.44444444444444 0.22222222222222 0.81193278920159 24.305 > 19 30 Mg 0.77777777777778 0.22222222222222 0.81193278920159 24.305 > 19 31 Mg 0.11111111111111 0.55555555555556 0.81193278920159 24.305 > 19 32 Mg 0.44444444444444 0.55555555555556 0.81193278920159 24.305 > 19 33 Mg 0.77777777777778 0.55555555555556 0.81193278920159 24.305 > 19 34 Mg 0.11111111111111 0.88888888888889 0.81193278920159 24.305 > 19 35 Mg 0.44444444444444 0.88888888888889 0.81193278920159 24.305 > 19 36 Mg 0.77777777777778 0.88888888888889 0.81193278920159 24.305 > 19 37 P 0.22222222222222 0.11111111111111 0.36268461911136 30.974 > 37 38 P 0.55555555555556 0.11111111111111 0.36268461911136 30.974 > 37 39 P 0.88888888888889 0.11111111111111 0.36268461911136 30.974 > 37 40 P 0.22222222222222 0.44444444444444 0.36268461911136 30.974 > 37 41 P 0.55555555555556 0.44444444444444 0.36268461911136 30.974 > 37 42 P 0.88888888888889 0.44444444444444 0.36268461911136 30.974 > 37 43 P 0.22222222222222 0.77777777777778 0.36268461911136 30.974 > 37 44 P 0.55555555555556 0.77777777777778 0.36268461911136 30.974 > 37 45 P 0.88888888888889 0.77777777777778 0.36268461911136 30.974 > 37 46 P 0.22222222222222 0.11111111111111 0.86268461911136 30.974 > 37 47 P 0.55555555555556 0.11111111111111 0.86268461911136 30.974 > 37 48 P 0.88888888888889 0.11111111111111 0.86268461911136 30.974 > 37 49 P 0.22222222222222 0.44444444444444 0.86268461911136 30.974 > 37 50 P 0.55555555555556 0.44444444444444 0.86268461911136 30.974 > 37 51 P 0.88888888888889 0.44444444444444 0.86268461911136 30.974 > 37 52 P 0.22222222222222 0.77777777777778 0.86268461911136 30.974 > 37 53 P 0.55555555555556 0.77777777777778 0.86268461911136 30.974 > 37 54 P 0.88888888888889 0.77777777777778 0.86268461911136 30.974 > 37 55 P 0.11111111111111 0.22222222222222 0.13731538088864 30.974 > 55 56 P 0.44444444444444 0.22222222222222 0.13731538088864 30.974 > 55 57 P 0.77777777777778 0.22222222222222 0.13731538088864 30.974 > 55 58 P 0.11111111111111 0.55555555555556 0.13731538088864 30.974 > 55 59 P 0.44444444444444 0.55555555555556 0.13731538088864 30.974 > 55 60 P 0.77777777777778 0.55555555555556 0.13731538088864 30.974 > 55 61 P 0.11111111111111 0.88888888888889 0.13731538088864 30.974 > 55 62 P 0.44444444444444 0.88888888888889 0.13731538088864 30.974 > 55 63 P 0.77777777777778 0.88888888888889 0.13731538088864 30.974 > 55 64 P 0.11111111111111 0.22222222222222 0.63731538088864 30.974 > 55 65 P 0.44444444444444 0.22222222222222 0.63731538088864 30.974 > 55 66 P 0.77777777777778 0.22222222222222 0.63731538088864 30.974 > 55 67 P 0.11111111111111 0.55555555555556 0.63731538088864 30.974 > 55 68 P 0.44444444444444 0.55555555555556 0.63731538088864 30.974 > 55 69 P 0.77777777777778 0.55555555555556 0.63731538088864 30.974 > 55 70 P 0.11111111111111 0.88888888888889 0.63731538088864 30.974 > 55 71 P 0.44444444444444 0.88888888888889 0.63731538088864 30.974 > 55 72 P 0.77777777777778 0.88888888888889 0.63731538088864 30.974 > 55 73 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 73 74 Ba 0.33333333333333 0.00000000000000 0.00000000000000 137.327 > 73 75 Ba 0.66666666666667 0.00000000000000 0.00000000000000 137.327 > 73 76 Ba 0.00000000000000 0.33333333333333 0.00000000000000 137.327 > 73 77 Ba 0.33333333333333 0.33333333333333 0.00000000000000 137.327 > 73 78 Ba 0.66666666666667 0.33333333333333 0.00000000000000 137.327 > 73 79 Ba 0.00000000000000 0.66666666666667 0.00000000000000 137.327 > 73 80 Ba 0.33333333333333 0.66666666666667 0.00000000000000 137.327 > 73 81 Ba 0.66666666666667 0.66666666666667 0.00000000000000 137.327 > 73 82 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 73 83 Ba 0.33333333333333 0.00000000000000 0.50000000000000 137.327 > 73 84 Ba 0.66666666666667 0.00000000000000 0.50000000000000 137.327 > 73 85 Ba 0.00000000000000 0.33333333333333 0.50000000000000 137.327 > 73 86 Ba 0.33333333333333 0.33333333333333 0.50000000000000 137.327 > 73 87 Ba 0.66666666666667 0.33333333333333 0.50000000000000 137.327 > 73 88 Ba 0.00000000000000 0.66666666666667 0.50000000000000 137.327 > 73 89 Ba 0.33333333333333 0.66666666666667 0.50000000000000 137.327 > 73 90 Ba 0.66666666666667 0.66666666666667 0.50000000000000 137.327 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.0354567 0.0000000 0.0000000 0.0000000 10.0354567 0.0000000 0.0000000 0.0000000 9.1189002 -------------------------- Born effective charges -------------------------- 1 Mg 1.8507387 0.0000000 0.0000000 0.0000000 1.8507387 0.0000000 0.0000000 0.0000000 1.7028510 2 Mg 1.8507387 0.0000000 0.0000000 0.0000000 1.8507387 0.0000000 0.0000000 0.0000000 1.7028510 3 P -3.2652508 0.0000000 0.0000000 0.0000000 -3.2652508 0.0000000 0.0000000 0.0000000 -3.3415244 4 P -3.2652508 0.0000000 0.0000000 0.0000000 -3.2652508 0.0000000 0.0000000 0.0000000 -3.3415244 5 Ba 2.8290242 -0.0000000 0.0000000 0.0000000 2.8290242 0.0000000 0.0000000 0.0000000 3.2773468 ---------------------------------------------------------------------------- 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 ... [ 13 13 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: 0.83, Number of G-points: 301, Lambda: 0.27 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/126) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 126 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 3.155 ( 0.000 0.000 0.000) 0.000 3.155 ( 0.000 0.000 0.000) 0.000 4.494 ( 0.000 0.000 0.000) 0.000 4.494 ( 0.000 0.000 0.000) 0.000 4.548 ( 0.000 0.000 0.000) 0.000 7.645 ( 0.000 0.000 0.000) 0.000 8.255 ( 0.000 0.000 0.000) 0.000 8.521 ( 0.000 0.000 0.000) 0.000 8.521 ( 0.000 0.000 0.000) 0.000 8.830 ( 0.000 0.000 0.000) 0.000 8.830 ( 0.000 0.000 0.000) 0.000 9.059 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/126) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.570 ( 23.948 13.827 8.336) 28.882 0.729 ( 30.008 17.325 8.584) 35.698 1.067 ( 43.536 25.135 -10.007) 51.257 3.174 ( 1.654 0.955 0.641) 2.015 3.576 ( 8.184 4.725 0.438) 9.461 4.370 ( -4.245 -2.451 2.912) 5.702 4.542 ( 4.012 2.316 -1.992) 5.042 4.810 ( 15.621 9.019 -2.673) 18.234 7.595 ( -4.190 -2.419 -0.086) 4.839 8.228 ( -2.247 -1.297 -0.078) 2.596 8.505 ( -1.426 -0.823 -0.248) 1.666 8.679 ( -9.443 -5.452 -0.710) 10.927 8.812 ( -1.519 -0.877 0.495) 1.823 9.174 ( 6.402 3.696 -2.829) 7.915 10.330 ( -1.934 -1.117 3.523) 4.172 ======================= Grid point 2 (3/126) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( 22.426 12.947 7.410) 26.934 1.391 ( 25.703 14.840 7.202) 30.541 1.999 ( 34.264 19.782 -7.466) 40.263 3.234 ( 3.528 2.037 0.977) 4.189 3.885 ( 18.563 10.717 0.465) 21.440 4.307 ( -0.940 -0.542 1.691) 2.009 4.681 ( 7.713 4.453 -3.078) 9.423 5.253 ( 21.479 12.401 -0.892) 24.818 7.451 ( -7.920 -4.573 -0.475) 9.157 8.152 ( -4.118 -2.378 -0.562) 4.789 8.446 ( -9.901 -5.716 -0.438) 11.441 8.450 ( -3.253 -1.878 -0.171) 3.760 8.761 ( -2.763 -1.595 0.502) 3.230 9.300 ( 3.856 2.226 -5.776) 7.293 10.260 ( -4.049 -2.338 6.437) 7.955 ======================= Grid point 3 (4/126) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( 19.041 10.993 6.046) 22.802 1.914 ( 18.075 10.436 4.802) 21.417 2.634 ( 19.524 11.272 -2.723) 22.709 3.339 ( 5.290 3.054 1.075) 6.202 4.301 ( 5.895 3.404 -2.653) 7.306 4.505 ( 28.524 16.468 3.822) 33.157 4.898 ( 10.499 6.061 -3.119) 12.518 5.789 ( 23.143 13.362 0.329) 26.725 7.225 ( -11.201 -6.467 -0.792) 12.958 8.039 ( -5.401 -3.119 -1.677) 6.459 8.233 ( -7.666 -4.426 0.237) 8.855 8.350 ( -5.213 -3.010 0.547) 6.045 8.686 ( -3.499 -2.020 -0.303) 4.052 9.343 ( -0.446 -0.258 -8.341) 8.357 10.137 ( -6.385 -3.687 8.430) 11.199 ======================= Grid point 4 (5/126) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.003 ( 13.841 7.991 4.376) 16.570 2.229 ( 8.777 5.067 2.111) 10.352 2.957 ( 8.957 5.172 1.367) 10.433 3.476 ( 6.030 3.481 1.119) 7.052 4.476 ( 10.292 5.942 -1.461) 11.974 5.160 ( 11.315 6.533 -2.569) 13.316 5.288 ( 34.865 20.129 3.795) 40.437 6.302 ( 19.419 11.212 0.662) 22.433 6.930 ( -13.631 -7.870 -0.649) 15.753 7.904 ( -5.798 -3.348 -3.159) 7.403 8.107 ( -2.614 -1.509 -0.128) 3.021 8.216 ( -5.777 -3.335 1.521) 6.841 8.597 ( -4.026 -2.325 -1.382) 4.850 9.273 ( -5.454 -3.149 -9.231) 11.174 9.962 ( -8.372 -4.834 9.001) 13.209 ======================= Grid point 5 (6/126) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.260 ( 8.025 4.633 2.587) 9.621 2.353 ( 2.512 1.450 0.576) 2.958 3.098 ( 3.677 2.123 2.218) 4.790 3.608 ( 4.797 2.770 0.987) 5.627 4.769 ( 13.566 7.832 -0.608) 15.677 5.407 ( 9.060 5.231 -1.782) 10.612 6.060 ( 28.732 16.588 5.725) 33.667 6.591 ( -10.519 -6.073 0.116) 12.147 6.677 ( 8.182 4.724 -0.140) 9.449 7.783 ( -4.098 -2.366 -3.446) 5.854 8.095 ( -4.135 -2.388 1.936) 5.153 8.116 ( 3.103 1.792 -2.901) 4.610 8.501 ( -3.865 -2.232 -1.816) 4.819 9.094 ( -9.266 -5.350 -6.347) 12.441 9.758 ( -8.346 -4.819 6.993) 11.907 ======================= Grid point 6 (7/126) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.381 ( 0.355 0.205 0.094) 0.421 2.384 ( 2.584 1.492 0.847) 3.102 3.150 ( 0.952 0.550 0.932) 1.442 3.688 ( 1.799 1.039 0.416) 2.118 5.044 ( 7.672 4.430 -0.090) 8.860 5.561 ( 3.525 2.035 -0.675) 4.125 6.295 ( -6.339 -3.660 0.782) 7.361 6.628 ( 13.413 7.744 3.262) 15.828 6.806 ( 0.760 0.439 -0.467) 0.994 7.722 ( -1.076 -0.621 -1.436) 1.899 8.030 ( -1.372 -0.792 0.980) 1.863 8.210 ( 3.341 1.929 -3.785) 5.405 8.431 ( -1.752 -1.012 -0.910) 2.219 8.890 ( -6.105 -3.525 -0.884) 7.105 9.603 ( -3.910 -2.257 2.494) 5.158 ======================= Grid point 14 (8/126) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( 13.152 22.780 0.000) 26.304 1.261 ( 15.922 27.577 0.000) 31.843 1.764 ( 21.587 37.390 0.000) 43.174 3.215 ( 1.818 3.149 0.000) 3.636 3.774 ( 8.802 15.245 0.000) 17.603 4.310 ( -1.336 -2.314 0.000) 2.672 4.654 ( 4.571 7.918 0.000) 9.142 5.109 ( 11.245 19.477 0.000) 22.490 7.499 ( -3.994 -6.917 0.000) 7.987 8.176 ( -2.122 -3.675 0.000) 4.244 8.438 ( -3.920 -6.789 0.000) 7.840 8.538 ( -3.470 -6.010 0.000) 6.939 8.782 ( -1.208 -2.093 0.000) 2.416 9.278 ( 2.953 5.114 0.000) 5.905 10.277 ( -2.342 -4.057 0.000) 4.684 ======================= Grid point 15 (9/126) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( 16.938 17.653 3.542) 24.719 1.777 ( 14.396 19.434 3.229) 24.400 2.442 ( 19.071 21.176 -2.557) 28.613 3.305 ( 3.645 4.982 0.616) 6.203 4.211 ( 16.763 20.198 -2.190) 26.339 4.308 ( 5.095 2.548 2.817) 6.355 4.854 ( 6.451 11.850 -1.707) 13.600 5.570 ( 18.125 18.043 0.061) 25.575 7.316 ( -7.622 -8.534 -0.398) 11.449 8.082 ( -3.773 -4.342 -0.644) 5.788 8.258 ( -5.080 -9.512 0.127) 10.784 8.433 ( -5.014 -2.213 -0.020) 5.481 8.728 ( -2.592 -1.553 0.064) 3.022 9.350 ( 0.634 2.015 -4.260) 4.756 10.166 ( -3.906 -6.890 4.422) 9.070 ======================= Grid point 16 (10/126) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.868 ( 13.911 13.932 3.798) 20.051 2.142 ( 9.324 10.426 2.350) 14.184 2.852 ( 10.523 9.257 0.002) 14.015 3.442 ( 4.631 7.260 0.994) 8.668 4.382 ( 6.379 5.312 -1.623) 8.459 4.927 ( 29.568 23.584 2.319) 37.893 5.117 ( 7.672 15.050 -1.892) 16.998 6.078 ( 19.437 14.379 0.581) 24.185 7.058 ( -10.881 -9.788 -0.572) 14.646 7.959 ( -4.881 -4.470 -1.963) 6.903 8.103 ( -2.419 -6.790 0.260) 7.213 8.303 ( -6.657 -2.703 0.710) 7.220 8.661 ( -3.841 -0.389 -0.650) 3.915 9.330 ( -3.550 -1.247 -7.405) 8.306 10.001 ( -5.097 -9.647 7.265) 13.108 ======================= Grid point 17 (11/126) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.191 ( 8.538 10.217 2.842) 13.615 2.324 ( 3.616 3.836 0.877) 5.344 3.043 ( 5.075 3.007 1.794) 6.166 3.602 ( 3.489 9.096 1.173) 9.812 4.617 ( 11.825 7.995 -0.994) 14.309 5.386 ( 6.451 15.132 -2.133) 16.587 5.713 ( 30.173 20.480 4.428) 36.735 6.506 ( 14.441 8.311 0.790) 16.681 6.744 ( -12.324 -10.073 -0.626) 15.929 7.829 ( -4.660 -3.797 -3.022) 6.728 8.047 ( 2.313 -4.147 -1.364) 4.940 8.162 ( -5.668 -2.207 1.543) 6.275 8.587 ( -4.978 1.388 -1.308) 5.331 9.199 ( -7.995 -4.053 -7.580) 11.739 9.798 ( -5.460 -10.943 7.645) 14.423 ======================= Grid point 18 (12/126) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.376 ( 1.859 3.324 0.910) 3.916 2.382 ( 1.748 4.686 0.751) 5.058 3.119 ( 2.411 -0.215 1.412) 2.803 3.731 ( -0.014 9.247 0.859) 9.287 4.917 ( 11.649 6.827 -0.292) 13.505 5.617 ( 1.758 14.808 -1.347) 14.973 6.306 ( 8.810 2.171 4.734) 10.234 6.467 ( 3.270 -0.388 0.298) 3.306 6.757 ( 5.757 2.032 0.075) 6.105 7.731 ( -2.309 -2.724 -2.256) 4.224 8.055 ( 1.156 -3.372 0.375) 3.584 8.103 ( 1.808 -1.250 -2.964) 3.690 8.529 ( -4.436 4.750 -1.335) 6.635 8.989 ( -9.405 -4.656 -3.245) 10.985 9.609 ( -3.308 -9.422 4.594) 10.992 ======================= Grid point 19 (13/126) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.387 ( -0.263 0.455 -0.000) 0.525 2.441 ( -2.267 3.926 0.000) 4.534 3.137 ( 0.959 -1.661 0.000) 1.918 3.779 ( -4.363 7.557 -0.000) 8.726 5.077 ( 0.233 -0.404 -0.000) 0.466 5.720 ( -7.084 12.270 0.000) 14.168 6.208 ( 2.603 -4.509 0.000) 5.206 6.715 ( 0.335 -0.580 0.000) 0.670 6.767 ( 1.688 -2.924 -0.000) 3.376 7.697 ( 0.924 -1.600 -0.000) 1.847 8.056 ( -1.705 2.954 0.000) 3.411 8.112 ( 4.973 -8.613 -0.000) 9.945 8.526 ( -4.203 7.281 0.000) 8.407 8.856 ( -0.255 0.441 0.000) 0.509 9.525 ( 3.035 -5.256 -0.000) 6.069 ======================= Grid point 29 (14/126) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.812 ( 10.849 18.791 0.000) 21.698 2.115 ( 7.594 13.154 0.000) 15.188 2.801 ( 7.757 13.436 0.000) 15.515 3.441 ( 4.828 8.362 0.000) 9.655 4.358 ( 3.310 5.732 0.000) 6.619 4.773 ( 17.859 30.933 0.000) 35.718 5.140 ( 9.067 15.705 0.000) 18.135 5.966 ( 11.604 20.099 0.000) 23.209 7.106 ( -6.955 -12.046 0.000) 13.910 7.981 ( -3.149 -5.454 0.000) 6.298 8.085 ( -4.102 -7.105 0.000) 8.204 8.355 ( -3.100 -5.370 0.000) 6.201 8.696 ( -0.888 -1.538 0.000) 1.776 9.361 ( -0.774 -1.340 0.000) 1.548 9.986 ( -6.027 -10.439 0.000) 12.054 ======================= Grid point 30 (15/126) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.160 ( 8.988 13.933 1.290) 16.631 2.309 ( 3.667 5.871 0.490) 6.939 2.996 ( 4.352 4.821 0.603) 6.523 3.637 ( 5.317 11.661 0.663) 12.833 4.536 ( 7.682 9.814 -0.658) 12.481 5.395 ( 15.837 20.625 -0.443) 26.007 5.514 ( 15.114 23.669 1.099) 28.104 6.358 ( 12.798 12.746 0.429) 18.068 6.829 ( -9.921 -12.582 -0.267) 16.025 7.865 ( -3.995 -4.589 -1.224) 6.206 7.977 ( -0.763 -5.749 -0.340) 5.810 8.228 ( -4.819 -4.230 0.547) 6.436 8.667 ( -2.050 0.920 -0.417) 2.285 9.287 ( -5.235 -3.001 -4.201) 7.352 9.755 ( -5.471 -14.053 4.176) 15.648 ======================= Grid point 31 (16/126) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.375 ( 1.807 2.935 0.421) 3.473 2.413 ( 3.570 9.584 0.972) 10.273 3.073 ( 2.187 -0.096 0.966) 2.392 3.840 ( 2.117 13.641 0.960) 13.838 4.809 ( 10.309 10.938 -0.475) 15.038 5.738 ( 5.043 17.803 -1.615) 18.574 6.091 ( 20.246 15.981 4.041) 26.108 6.503 ( -9.735 -10.150 -0.013) 14.064 6.660 ( 8.121 4.072 -0.119) 9.086 7.752 ( -3.734 -3.704 -1.492) 5.467 7.925 ( 2.539 -7.953 -2.061) 8.599 8.140 ( -2.284 0.236 0.570) 2.366 8.646 ( -2.985 4.063 -0.639) 5.082 9.117 ( -9.603 -3.748 -4.608) 11.291 9.532 ( -2.398 -14.540 5.100) 15.594 ======================= Grid point 32 (17/126) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.398 ( -0.103 0.844 0.045) 0.851 2.534 ( -0.995 7.958 0.449) 8.032 3.090 ( 1.678 -2.564 0.428) 3.094 3.966 ( -3.691 12.921 0.465) 13.446 5.063 ( 5.041 7.767 -0.126) 9.261 5.959 ( 1.437 15.121 -1.204) 15.236 6.165 ( -8.993 -7.280 1.305) 11.644 6.574 ( 13.927 5.173 2.006) 14.992 6.748 ( -0.370 -2.915 -0.427) 2.969 7.671 ( -0.953 -2.983 -0.583) 3.185 7.917 ( 6.038 -8.788 -1.398) 10.753 8.125 ( -1.914 2.317 -0.454) 3.039 8.658 ( -2.071 6.926 -0.608) 7.254 8.917 ( -7.385 -2.120 -0.858) 7.731 9.396 ( 2.103 -10.876 1.830) 11.228 ======================= Grid point 43 (18/126) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.374 ( 2.005 3.472 0.000) 4.009 2.434 ( 5.743 9.947 0.000) 11.485 3.052 ( 0.451 0.781 0.000) 0.902 3.897 ( 7.447 12.898 0.000) 14.893 4.777 ( 7.768 13.455 0.000) 15.537 5.773 ( 9.208 15.949 0.000) 18.416 6.000 ( 12.876 22.302 0.000) 25.752 6.558 ( -7.492 -12.977 0.000) 14.985 6.584 ( 5.203 9.012 0.000) 10.406 7.777 ( -2.365 -4.096 0.000) 4.730 7.848 ( -4.030 -6.980 0.000) 8.060 8.163 ( -0.867 -1.502 0.000) 1.734 8.696 ( 1.029 1.783 0.000) 2.058 9.207 ( -2.904 -5.029 0.000) 5.807 9.453 ( -8.362 -14.483 0.000) 16.724 ======================= Grid point 44 (19/126) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.406 ( 0.271 0.919 0.027) 0.958 2.616 ( 2.559 9.484 0.264) 9.827 3.040 ( 0.107 -3.068 0.218) 3.077 4.124 ( 2.195 13.073 0.355) 13.260 5.062 ( 7.685 13.673 -0.156) 15.685 5.956 ( 0.578 -2.808 -0.323) 2.885 6.346 ( -1.277 10.876 1.263) 11.023 6.421 ( 7.230 6.161 -0.011) 9.499 6.709 ( 2.607 0.325 -0.026) 2.627 7.675 ( -3.764 -3.926 0.422) 5.455 7.747 ( 2.327 -8.415 -1.668) 8.889 8.161 ( -0.098 1.395 -0.062) 1.399 8.737 ( 0.048 4.515 -0.150) 4.517 9.053 ( -9.950 -2.446 -2.073) 10.454 9.236 ( 1.337 -13.532 2.417) 13.811 ======================= Grid point 45 (20/126) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.412 ( -0.306 0.531 -0.000) 0.613 2.694 ( -4.186 7.250 0.000) 8.372 3.019 ( 2.414 -4.181 -0.000) 4.827 4.213 ( -5.811 10.064 -0.000) 11.621 5.235 ( -4.997 8.655 -0.000) 9.994 5.878 ( 6.359 -11.014 0.000) 12.718 6.386 ( -9.279 16.072 -0.000) 18.558 6.617 ( 1.372 -2.377 -0.000) 2.744 6.680 ( 0.635 -1.100 0.000) 1.270 7.620 ( 1.044 -1.808 -0.000) 2.088 7.729 ( 5.128 -8.881 0.000) 10.255 8.168 ( -0.874 1.513 -0.000) 1.747 8.778 ( -2.365 4.097 0.000) 4.731 8.917 ( -1.482 2.567 -0.000) 2.964 9.186 ( 5.382 -9.321 0.000) 10.763 ======================= Grid point 58 (21/126) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.418 ( 0.167 0.289 0.000) 0.334 2.790 ( 4.075 7.059 0.000) 8.151 2.955 ( -2.833 -4.907 0.000) 5.666 4.325 ( 3.210 5.560 0.000) 6.420 5.355 ( 8.128 14.077 0.000) 16.255 5.730 ( -7.973 -13.810 0.000) 15.946 6.568 ( 3.512 6.083 0.000) 7.023 6.582 ( 4.716 8.169 0.000) 9.432 6.676 ( -1.871 -3.240 0.000) 3.742 7.601 ( -1.355 -2.346 0.000) 2.709 7.619 ( -2.179 -3.775 0.000) 4.359 8.183 ( 0.328 0.568 0.000) 0.656 8.817 ( 1.709 2.960 0.000) 3.418 9.003 ( -2.495 -4.321 0.000) 4.989 9.035 ( -1.849 -3.203 0.000) 3.698 ======================= Grid point 181 (22/126) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.686 ( 0.000 0.000 34.900) 34.900 0.686 ( 0.000 -0.000 34.900) 34.900 1.063 ( 0.000 0.000 55.270) 55.270 3.109 ( 0.000 0.000 -4.835) 4.835 3.109 ( 0.000 -0.000 -4.835) 4.835 4.486 ( 0.000 0.000 -0.783) 0.783 4.486 ( 0.000 0.000 -0.783) 0.783 5.299 ( -0.000 0.000 -18.335) 18.335 7.645 ( -0.000 0.000 -0.045) 0.045 8.298 ( 0.000 0.000 4.107) 4.107 8.535 ( 0.000 0.000 1.399) 1.399 8.535 ( 0.000 0.000 1.399) 1.399 8.817 ( 0.000 0.000 -1.357) 1.357 8.817 ( 0.000 0.000 -1.357) 1.357 10.671 ( -0.000 0.000 1.467) 1.467 ======================= Grid point 182 (23/126) ======================= q-point: ( 0.08 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( 21.625 12.485 14.792) 29.023 0.969 ( 16.371 9.452 27.171) 33.099 1.506 ( 27.273 15.746 38.758) 49.939 3.141 ( 2.267 1.309 -4.243) 4.986 3.371 ( 16.719 9.653 -11.858) 22.656 4.445 ( -6.499 -3.752 -0.350) 7.512 4.501 ( 2.867 1.655 -2.018) 3.877 5.037 ( -0.098 -0.057 9.593) 9.594 7.465 ( -6.754 -3.899 -8.344) 11.421 8.227 ( -2.887 -1.667 1.759) 3.769 8.512 ( -1.650 -0.953 1.031) 2.167 8.670 ( -7.370 -4.255 -0.687) 8.537 8.809 ( -1.174 -0.678 -0.847) 1.598 9.068 ( 15.867 9.161 -4.415) 18.846 10.493 ( -7.202 -4.158 7.894) 11.466 ======================= Grid point 183 (24/126) ======================= q-point: ( 0.15 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.384 ( 17.982 10.382 18.103) 27.547 1.431 ( 25.562 14.758 0.365) 29.519 2.152 ( 25.334 14.626 19.279) 35.034 3.215 ( 4.013 2.317 -3.220) 5.643 3.819 ( 21.866 12.624 -5.997) 25.951 4.318 ( -1.712 -0.988 -1.141) 2.282 4.623 ( 7.487 4.323 -2.544) 9.012 5.321 ( 19.276 11.129 5.945) 23.038 7.313 ( -6.960 -4.018 -11.555) 14.075 8.139 ( -4.665 -2.693 0.295) 5.395 8.451 ( -9.962 -5.752 0.134) 11.504 8.456 ( -3.145 -1.816 0.731) 3.704 8.761 ( -2.867 -1.655 -0.490) 3.347 9.277 ( 3.696 2.134 2.116) 4.764 10.376 ( -4.049 -2.338 5.111) 6.927 ======================= Grid point 184 (25/126) ======================= q-point: ( 0.23 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.786 ( 15.613 9.014 11.023) 21.131 1.953 ( 17.833 10.296 -0.047) 20.592 2.637 ( 15.631 9.025 2.045) 18.165 3.328 ( 5.524 3.189 -2.362) 6.802 4.250 ( 8.555 4.939 -2.408) 10.168 4.568 ( 28.773 16.612 2.594) 33.325 4.846 ( 11.080 6.397 -2.011) 12.951 5.829 ( 22.452 12.963 3.583) 26.171 7.122 ( -9.390 -5.421 -8.978) 14.077 8.006 ( -6.536 -3.774 -1.241) 7.649 8.237 ( -7.677 -4.432 -0.054) 8.865 8.364 ( -4.609 -2.661 0.877) 5.394 8.677 ( -4.132 -2.385 -0.601) 4.808 9.288 ( -2.308 -1.333 1.700) 3.162 10.265 ( -5.743 -3.315 4.863) 8.223 ======================= Grid point 185 (26/126) ======================= q-point: ( 0.31 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.104 ( 11.113 6.416 5.605) 14.003 2.253 ( 7.852 4.533 0.775) 9.100 2.917 ( 8.824 5.095 -5.654) 11.653 3.466 ( 5.895 3.403 -2.173) 7.145 4.460 ( 11.038 6.373 -0.213) 12.747 5.127 ( 12.274 7.086 -0.703) 14.190 5.377 ( 36.359 20.992 4.910) 42.270 6.325 ( 18.585 10.730 1.807) 21.536 6.870 ( -11.913 -6.878 -5.321) 14.749 7.847 ( -6.321 -3.650 -2.267) 7.643 8.103 ( -3.637 -2.100 -0.221) 4.205 8.245 ( -5.260 -3.037 1.334) 6.218 8.573 ( -4.515 -2.607 -0.959) 5.301 9.183 ( -6.262 -3.615 -0.792) 7.274 10.098 ( -8.474 -4.893 5.243) 11.101 ======================= Grid point 186 (27/126) ======================= q-point: ( 0.38 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.305 ( 6.017 3.474 1.892) 7.201 2.357 ( 1.881 1.086 0.029) 2.172 3.067 ( 4.027 2.325 -5.438) 7.155 3.590 ( 4.243 2.450 -2.783) 5.635 4.761 ( 13.542 7.818 -0.276) 15.639 5.398 ( 10.142 5.855 0.860) 11.742 6.182 ( 29.795 17.202 6.178) 34.955 6.568 ( -11.765 -6.793 -2.345) 13.786 6.672 ( 9.197 5.310 -0.326) 10.625 7.739 ( -2.335 -1.348 -0.518) 2.746 8.063 ( 0.216 0.125 -2.378) 2.391 8.127 ( -4.584 -2.646 1.087) 5.403 8.476 ( -3.393 -1.959 -0.605) 3.965 9.016 ( -7.234 -4.177 -1.991) 8.587 9.875 ( -10.013 -5.781 4.935) 12.572 ======================= Grid point 187 (28/126) ======================= q-point: ( 0.46 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.375 ( 0.112 0.065 -0.627) 0.640 2.389 ( 1.147 0.662 -0.362) 1.373 3.114 ( 0.185 0.107 -4.502) 4.507 3.655 ( 1.128 0.651 -3.631) 3.857 5.031 ( 7.474 4.315 -1.066) 8.695 5.578 ( 4.596 2.654 2.237) 5.759 6.305 ( -7.136 -4.120 0.087) 8.240 6.690 ( 9.376 5.413 2.670) 11.151 6.794 ( 1.420 0.820 -0.476) 1.708 7.738 ( 1.383 0.799 3.365) 3.725 8.037 ( -2.824 -1.631 -0.275) 3.273 8.133 ( 6.439 3.718 -4.182) 8.531 8.429 ( -0.391 -0.226 0.731) 0.859 8.874 ( -4.156 -2.400 -0.755) 4.858 9.662 ( -7.013 -4.049 3.246) 8.724 ======================= Grid point 188 (29/126) ======================= q-point: (-0.46 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.361 ( -3.592 -2.074 -1.513) 4.414 2.370 ( -0.621 -0.359 -1.047) 1.269 3.084 ( -2.620 -1.513 -5.568) 6.337 3.642 ( -2.126 -1.227 -3.980) 4.676 5.035 ( -7.048 -4.069 -0.837) 8.181 5.599 ( -2.838 -1.639 2.972) 4.424 6.285 ( 4.202 2.426 -0.198) 4.856 6.585 ( -13.586 -7.844 -0.961) 15.718 6.802 ( -2.428 -1.402 -0.825) 2.923 7.776 ( 2.157 1.245 3.754) 4.505 8.006 ( 0.464 0.268 -1.293) 1.400 8.266 ( 0.195 0.113 1.704) 1.719 8.457 ( 2.588 1.494 1.664) 3.421 8.901 ( 8.986 5.188 0.027) 10.376 9.581 ( 0.207 0.120 0.472) 0.529 ======================= Grid point 189 (30/126) ======================= q-point: (-0.38 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.218 ( -8.523 -4.921 -1.534) 9.960 2.331 ( -3.296 -1.903 -1.643) 4.145 2.996 ( -4.638 -2.678 -7.788) 9.451 3.560 ( -4.682 -2.703 -3.643) 6.519 4.783 ( -12.439 -7.181 0.760) 14.383 5.455 ( -8.860 -5.115 2.868) 10.625 5.991 ( -27.548 -15.905 -1.166) 31.831 6.567 ( 6.328 3.653 -2.161) 7.620 6.677 ( -4.664 -2.693 -0.053) 5.385 7.849 ( 3.969 2.291 3.181) 5.579 8.064 ( 4.277 2.470 -1.209) 5.085 8.161 ( -5.490 -3.169 1.647) 6.549 8.535 ( 3.700 2.136 1.546) 4.543 9.229 ( 15.399 8.891 5.801) 18.704 9.639 ( 3.956 2.284 -3.796) 5.939 ======================= Grid point 190 (31/126) ======================= q-point: (-0.31 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.958 ( -13.532 -7.813 0.017) 15.625 2.176 ( -10.656 -6.152 -2.880) 12.637 2.876 ( -5.611 -3.239 -6.852) 9.430 3.432 ( -5.882 -3.396 -3.168) 7.494 4.508 ( -10.155 -5.863 1.590) 11.833 5.211 ( -11.271 -6.508 2.351) 13.226 5.253 ( -33.640 -19.422 0.439) 38.846 6.297 ( -18.521 -10.693 0.099) 21.386 6.899 ( 12.110 6.992 -3.420) 14.395 7.955 ( 4.845 2.797 2.057) 5.961 8.107 ( 1.556 0.898 -0.079) 1.798 8.194 ( 6.413 3.703 -0.635) 7.433 8.619 ( 3.271 1.889 0.839) 3.869 9.517 ( 7.295 4.212 15.258) 17.429 9.765 ( 7.434 4.292 -11.245) 14.147 ======================= Grid point 191 (32/126) ======================= q-point: (-0.23 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.589 ( -17.466 -10.084 3.810) 20.525 1.821 ( -19.009 -10.975 -2.708) 22.116 2.699 ( -10.808 -6.240 2.010) 12.641 3.296 ( -5.422 -3.130 -3.240) 7.049 4.319 ( -6.300 -3.637 -1.782) 7.489 4.467 ( -31.050 -17.927 1.600) 35.889 4.949 ( -10.565 -6.100 1.844) 12.338 5.809 ( -21.660 -12.505 1.940) 25.086 7.152 ( 9.148 5.282 -7.371) 12.881 8.067 ( 4.445 2.566 1.528) 5.356 8.231 ( 8.404 4.852 -0.203) 9.706 8.346 ( 6.009 3.469 0.145) 6.940 8.687 ( 2.554 1.475 -0.173) 2.954 9.565 ( -2.207 -1.274 11.728) 12.001 9.977 ( 9.453 5.458 -6.227) 12.567 ======================= Grid point 192 (33/126) ======================= q-point: (-0.15 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( -18.305 -10.568 11.123) 23.885 1.318 ( -22.528 -13.006 4.188) 26.348 2.293 ( -24.388 -14.081 18.225) 33.544 3.186 ( -3.764 -2.173 -3.908) 5.845 3.810 ( -22.328 -12.891 -5.868) 26.441 4.268 ( 0.659 0.380 -2.240) 2.366 4.725 ( -8.214 -4.742 1.306) 9.574 5.331 ( -17.697 -10.218 4.592) 20.945 7.332 ( 6.308 3.642 -10.596) 12.858 8.161 ( 3.543 2.045 1.382) 4.318 8.463 ( 3.738 2.158 1.060) 4.445 8.465 ( 10.585 6.111 0.649) 12.239 8.743 ( 2.250 1.299 -1.229) 2.874 9.434 ( -9.037 -5.217 4.739) 11.460 10.194 ( 9.195 5.309 1.358) 10.704 ======================= Grid point 193 (34/126) ======================= q-point: (-0.08 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( -12.181 -7.033 24.549) 28.294 0.843 ( -14.844 -8.570 23.861) 29.379 1.597 ( -32.024 -18.489 35.676) 51.382 3.122 ( -1.631 -0.941 -4.644) 5.011 3.375 ( -16.051 -9.267 -11.213) 21.663 4.373 ( 7.559 4.364 -1.581) 8.870 4.567 ( -5.172 -2.986 0.457) 5.990 5.069 ( -0.734 -0.424 7.910) 7.955 7.470 ( 6.302 3.638 -8.087) 10.879 8.231 ( 2.455 1.418 1.999) 3.469 8.522 ( 1.404 0.811 1.521) 2.224 8.685 ( 6.828 3.942 -0.552) 7.904 8.791 ( 1.676 0.967 -1.643) 2.538 9.108 ( -19.857 -11.465 -5.329) 23.540 10.437 ( 12.124 7.000 8.748) 16.508 ======================= Grid point 195 (35/126) ======================= q-point: ( 0.08 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( 18.518 13.179 18.389) 29.236 1.222 ( 17.502 22.652 4.130) 28.922 2.062 ( 10.611 30.293 23.619) 39.852 3.181 ( 3.177 3.161 -3.544) 5.714 3.675 ( 11.416 19.178 -8.056) 23.728 4.298 ( -0.012 -4.555 -1.786) 4.892 4.648 ( 1.097 9.594 -0.798) 9.689 5.208 ( 8.073 15.611 6.533) 18.750 7.363 ( -4.085 -5.840 -11.234) 13.304 8.174 ( -2.732 -3.381 1.052) 4.472 8.462 ( -3.877 -5.959 1.728) 7.316 8.539 ( -4.602 -6.478 -0.319) 7.953 8.770 ( -0.442 -2.457 -1.128) 2.739 9.309 ( 0.461 11.292 1.699) 11.428 10.327 ( 1.410 -10.205 4.785) 11.359 ======================= Grid point 196 (36/126) ======================= q-point: ( 0.15 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.602 ( 16.892 12.259 13.220) 24.706 1.770 ( 18.169 17.108 -1.811) 25.021 2.511 ( 11.717 16.787 7.374) 21.759 3.292 ( 4.362 5.477 -1.972) 7.274 4.135 ( 13.895 15.490 -4.529) 21.296 4.353 ( 11.130 8.882 1.355) 14.304 4.819 ( 4.931 13.396 -1.752) 14.382 5.619 ( 17.343 17.194 4.288) 24.795 7.204 ( -6.799 -6.722 -9.933) 13.787 8.069 ( -4.890 -4.028 -0.111) 6.337 8.271 ( -5.690 -9.810 0.636) 11.358 8.432 ( -4.442 -2.195 -0.034) 4.954 8.720 ( -2.543 -1.946 -0.770) 3.293 9.356 ( -3.777 4.410 3.490) 6.774 10.243 ( 0.053 -9.970 3.657) 10.620 ======================= Grid point 197 (37/126) ======================= q-point: ( 0.23 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.984 ( 12.535 10.653 7.507) 18.082 2.160 ( 10.231 9.229 0.036) 13.778 2.813 ( 9.119 7.353 -4.335) 12.491 3.443 ( 4.515 8.114 -1.039) 9.344 4.356 ( 7.544 6.526 -0.911) 10.016 4.971 ( 27.877 20.638 1.734) 34.728 5.096 ( 10.946 18.241 0.193) 21.274 6.110 ( 18.808 13.897 2.678) 23.538 6.983 ( -9.568 -8.256 -6.729) 14.318 7.923 ( -6.462 -4.120 -1.475) 7.805 8.107 ( -2.760 -7.026 0.164) 7.551 8.317 ( -5.612 -2.762 0.675) 6.291 8.645 ( -4.355 -0.589 -0.901) 4.486 9.279 ( -7.070 -0.119 1.233) 7.178 10.112 ( -2.742 -11.299 4.423) 12.440 ======================= Grid point 198 (38/126) ======================= q-point: ( 0.31 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.253 ( 6.999 8.225 3.280) 11.287 2.333 ( 3.180 3.143 0.305) 4.481 2.999 ( 6.106 2.729 -6.365) 9.233 3.602 ( 2.582 9.896 -1.244) 10.303 4.609 ( 12.033 8.271 0.062) 14.602 5.359 ( 7.536 15.291 -0.474) 17.053 5.807 ( 32.174 19.965 4.745) 38.161 6.520 ( 13.657 7.952 0.793) 15.823 6.702 ( -11.344 -9.428 -3.590) 15.181 7.783 ( -4.782 -2.505 -1.321) 5.558 8.026 ( 0.238 -5.026 -0.675) 5.077 8.190 ( -5.146 -2.513 1.203) 5.851 8.563 ( -5.231 1.625 -1.011) 5.570 9.120 ( -8.652 -2.710 -1.166) 9.141 9.918 ( -5.287 -12.264 4.888) 14.222 ======================= Grid point 199 (39/126) ======================= q-point: ( 0.38 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.376 ( 0.340 0.880 -0.365) 1.012 2.401 ( 1.617 5.815 0.593) 6.065 3.086 ( 2.617 -0.343 -4.687) 5.379 3.717 ( -1.340 9.778 -2.235) 10.119 4.910 ( 11.470 6.900 -0.456) 13.393 5.611 ( 3.096 14.640 0.857) 14.988 6.372 ( -5.164 -7.200 0.962) 8.913 6.490 ( 17.491 7.425 2.621) 19.182 6.748 ( 5.149 1.729 -0.950) 5.514 7.720 ( -0.359 -0.966 1.497) 1.817 8.011 ( 4.520 -5.028 -3.209) 7.484 8.099 ( -3.785 0.377 0.900) 3.909 8.509 ( -4.057 4.873 -0.601) 6.369 8.946 ( -7.021 -2.659 -1.231) 7.608 9.696 ( -5.358 -11.190 4.163) 13.087 ======================= Grid point 200 (40/126) ======================= q-point: ( 0.46 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.380 ( -0.505 0.446 -0.779) 1.030 2.432 ( -3.358 3.475 -0.854) 4.907 3.093 ( -0.308 -1.951 -4.414) 4.836 3.748 ( -5.481 8.002 -3.069) 10.173 5.069 ( 0.223 -0.062 -0.809) 0.842 5.738 ( -5.537 12.071 1.769) 13.398 6.210 ( 1.807 -5.102 0.152) 5.415 6.700 ( -6.095 -4.481 -0.833) 7.611 6.779 ( 3.978 -1.505 0.617) 4.297 7.730 ( 2.502 -1.316 3.253) 4.309 8.027 ( -0.790 -1.451 -2.240) 2.784 8.137 ( 7.975 -0.788 1.648) 8.181 8.526 ( -2.091 7.651 -0.051) 7.932 8.854 ( 0.006 0.972 -0.118) 0.979 9.545 ( -0.153 -6.974 2.031) 7.265 ======================= Grid point 202 (41/126) ======================= q-point: (-0.46 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.349 ( -7.395 0.795 -1.314) 7.552 2.369 ( -2.674 0.382 -1.055) 2.900 3.041 ( -2.988 -2.420 -6.278) 7.362 3.690 ( -8.517 5.325 -3.091) 10.510 4.921 ( -10.962 -6.072 0.054) 12.532 5.655 ( -12.924 5.669 2.345) 14.306 6.238 ( -10.583 -8.989 -1.849) 14.008 6.460 ( 1.648 -1.385 -0.531) 2.218 6.745 ( -4.801 -3.877 -1.061) 6.261 7.786 ( 4.492 0.126 3.087) 5.452 8.034 ( 2.404 1.108 -1.102) 2.867 8.170 ( -1.143 -5.910 3.121) 6.780 8.552 ( -1.263 5.436 0.880) 5.650 9.051 ( 14.105 8.735 2.241) 16.741 9.547 ( 5.480 -3.550 -0.979) 6.603 ======================= Grid point 203 (42/126) ======================= q-point: (-0.38 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.160 ( -13.519 -0.832 -0.187) 13.546 2.296 ( -6.538 -1.231 -1.844) 6.904 2.943 ( -5.103 -2.312 -8.058) 9.814 3.565 ( -9.822 2.536 -2.496) 10.447 4.642 ( -11.983 -6.007 1.370) 13.475 5.429 ( -15.994 1.393 2.053) 16.185 5.660 ( -31.310 -15.053 -0.788) 34.749 6.489 ( -12.847 -7.441 -1.001) 14.880 6.731 ( 12.854 4.452 -1.638) 13.702 7.882 ( 5.438 0.997 2.331) 6.000 8.072 ( 0.018 -4.806 1.109) 4.933 8.139 ( 4.923 4.505 -0.750) 6.715 8.607 ( 1.385 3.957 0.695) 4.250 9.391 ( 12.417 6.376 10.913) 17.718 9.642 ( 8.518 -1.361 -7.640) 11.523 ======================= Grid point 204 (43/126) ======================= q-point: (-0.31 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.861 ( -18.633 -1.589 3.073) 18.951 2.080 ( -16.102 -2.380 -3.168) 16.582 2.812 ( -7.446 -2.891 -4.499) 9.167 3.411 ( -9.064 0.760 -2.140) 9.344 4.406 ( -8.546 -4.007 0.617) 9.459 4.909 ( -35.308 -12.864 0.928) 37.590 5.150 ( -16.015 -0.573 1.291) 16.077 6.086 ( -21.255 -8.787 1.267) 23.035 7.007 ( 12.220 3.402 -5.329) 13.758 7.992 ( 5.701 0.722 1.459) 5.929 8.099 ( 6.802 -1.133 -0.133) 6.897 8.292 ( 6.048 4.932 -0.365) 7.813 8.667 ( 1.837 2.218 0.037) 2.880 9.537 ( 2.838 -2.674 12.142) 12.753 9.852 ( 11.556 5.314 -7.035) 14.535 ======================= Grid point 205 (44/126) ======================= q-point: (-0.23 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( -21.782 0.973 9.467) 23.770 1.693 ( -24.981 -0.818 -2.453) 25.114 2.567 ( -17.110 -5.917 7.270) 19.510 3.273 ( -6.943 0.482 -2.556) 7.415 4.167 ( -26.033 -7.812 -5.022) 27.640 4.306 ( -8.788 -0.277 1.866) 8.989 4.875 ( -13.073 -2.383 0.373) 13.294 5.611 ( -22.827 -5.700 3.400) 23.772 7.219 ( 9.168 1.203 -9.179) 13.028 8.092 ( 5.252 -0.016 0.995) 5.345 8.269 ( 11.847 0.198 0.704) 11.870 8.432 ( 4.782 3.064 -0.135) 5.681 8.719 ( 2.150 1.184 -0.784) 2.577 9.486 ( -3.147 -6.073 7.099) 9.858 10.104 ( 9.252 7.240 -0.642) 11.766 ======================= Grid point 210 (45/126) ======================= q-point: ( 0.15 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.885 ( 12.642 14.734 7.140) 20.686 2.087 ( 10.583 13.180 -2.172) 17.042 2.772 ( 4.778 9.030 -3.480) 10.793 3.437 ( 6.178 8.509 -0.448) 10.525 4.344 ( 2.844 8.632 -1.178) 9.164 4.789 ( 19.109 29.059 1.526) 34.813 5.134 ( 7.643 16.942 -0.478) 18.592 5.994 ( 11.866 18.927 2.667) 22.498 7.034 ( -6.604 -10.041 -6.775) 13.796 7.981 ( -4.696 -4.452 0.267) 6.476 8.087 ( -3.949 -7.479 0.100) 8.458 8.354 ( -2.570 -5.496 -0.131) 6.069 8.688 ( -1.313 -1.244 -0.708) 1.943 9.424 ( -7.487 1.833 5.094) 9.240 9.991 ( 0.356 -14.408 0.982) 14.446 ======================= Grid point 211 (46/126) ======================= q-point: ( 0.23 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.213 ( 8.944 11.236 3.809) 14.858 2.311 ( 4.397 5.521 -0.080) 7.058 2.929 ( 5.165 4.157 -7.380) 9.920 3.652 ( 5.685 12.033 0.780) 13.331 4.531 ( 7.323 10.541 0.160) 12.836 5.379 ( 12.776 19.877 -1.070) 23.653 5.544 ( 19.844 23.320 1.775) 30.672 6.377 ( 12.589 11.877 1.478) 17.371 6.782 ( -9.392 -11.341 -4.277) 15.334 7.847 ( -5.383 -3.202 -0.377) 6.274 7.977 ( -1.507 -5.582 0.383) 5.794 8.240 ( -3.900 -4.504 0.529) 5.981 8.652 ( -2.534 1.143 -0.993) 2.952 9.269 ( -10.055 -0.943 1.585) 10.223 9.823 ( -1.299 -16.547 3.130) 16.890 ======================= Grid point 212 (47/126) ======================= q-point: ( 0.31 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.377 ( 1.198 1.861 -0.077) 2.214 2.437 ( 3.385 9.036 1.300) 9.737 3.028 ( 3.396 0.212 -5.427) 6.406 3.854 ( 1.254 14.166 0.447) 14.228 4.804 ( 10.194 10.914 -0.156) 14.935 5.715 ( 5.416 18.097 -0.656) 18.901 6.159 ( 23.047 14.082 2.601) 27.134 6.481 ( -10.389 -10.558 -2.168) 14.970 6.654 ( 8.278 4.156 -0.419) 9.272 7.741 ( -3.501 -1.862 0.541) 4.002 7.898 ( 0.426 -7.666 -0.492) 7.693 8.157 ( -2.294 -0.204 1.099) 2.552 8.628 ( -3.122 4.326 -1.120) 5.451 9.072 ( -9.848 -1.965 -0.490) 10.054 9.620 ( -2.126 -16.252 4.035) 16.879 ======================= Grid point 213 (48/126) ======================= q-point: ( 0.38 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.395 ( -0.269 0.900 -0.382) 1.014 2.537 ( -1.770 7.357 -0.173) 7.569 3.058 ( 1.526 -2.298 -3.549) 4.495 3.964 ( -5.129 13.612 -0.585) 14.558 5.056 ( 5.083 7.734 -0.593) 9.274 5.944 ( 2.094 14.384 -0.191) 14.537 6.178 ( -9.065 -7.417 -0.089) 11.713 6.610 ( 13.832 3.234 1.466) 14.281 6.734 ( -1.083 -3.006 -0.928) 3.327 7.685 ( -0.159 -2.441 2.018) 3.171 7.879 ( 6.543 -7.423 -2.259) 10.150 8.141 ( -1.466 3.114 1.954) 3.958 8.640 ( -1.907 7.060 -1.208) 7.413 8.910 ( -5.891 -0.727 0.152) 5.938 9.446 ( 0.074 -12.512 3.169) 12.907 ======================= Grid point 214 (49/126) ======================= q-point: (-0.54 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.392 ( -0.948 0.658 -0.565) 1.285 2.523 ( -6.934 5.045 -0.642) 8.600 3.044 ( -0.196 -2.591 -4.074) 4.833 3.950 ( -10.476 10.754 -1.093) 15.053 5.061 ( -8.842 -0.272 -0.403) 8.855 5.983 ( -13.174 6.608 1.075) 14.778 6.137 ( 9.628 2.213 -1.352) 9.971 6.544 ( -11.712 -8.863 -1.005) 14.722 6.747 ( 1.516 -1.892 -0.535) 2.483 7.700 ( 4.127 -1.435 2.125) 4.859 7.926 ( 6.311 -7.172 -0.350) 9.560 8.160 ( -0.715 1.768 2.942) 3.506 8.659 ( -3.935 4.805 -0.606) 6.240 8.936 ( 7.452 6.943 0.936) 10.228 9.388 ( 5.166 -8.256 1.254) 9.819 ======================= Grid point 215 (50/126) ======================= q-point: (-0.46 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.364 ( -4.128 0.410 -0.626) 4.195 2.403 ( -10.041 2.668 -0.071) 10.389 2.997 ( -2.832 -1.571 -6.524) 7.283 3.823 ( -13.426 6.594 -0.672) 14.973 4.820 ( -13.811 -3.490 0.482) 14.254 5.767 ( -17.581 3.567 1.227) 17.981 6.025 ( -22.739 -8.042 -2.465) 24.245 6.484 ( 10.969 2.177 -1.740) 11.318 6.658 ( -6.041 -4.269 -0.318) 7.403 7.786 ( 5.824 -0.077 1.805) 6.098 7.967 ( 5.537 -6.199 2.104) 8.574 8.141 ( -1.035 1.840 0.710) 2.228 8.649 ( -1.607 3.684 -0.267) 4.028 9.233 ( 13.383 8.521 6.016) 16.967 9.441 ( 9.331 -6.191 -3.206) 11.648 ======================= Grid point 216 (51/126) ======================= q-point: (-0.38 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.172 ( -15.641 1.614 2.519) 15.925 2.290 ( -8.157 0.655 -1.303) 8.287 2.911 ( -5.700 -0.572 -7.852) 9.719 3.630 ( -13.247 2.910 -0.079) 13.563 4.552 ( -12.127 -2.755 0.906) 12.469 5.396 ( -27.653 -5.211 -0.149) 28.140 5.505 ( -24.896 0.802 0.120) 24.909 6.361 ( -16.462 -3.618 0.658) 16.868 6.794 ( 14.364 1.365 -3.488) 14.845 7.888 ( 5.879 -0.625 1.159) 6.024 7.988 ( 3.902 -2.784 0.789) 4.858 8.222 ( 6.039 2.893 -0.160) 6.698 8.666 ( 0.340 1.344 -0.401) 1.443 9.420 ( 5.881 -4.794 8.172) 11.151 9.671 ( 15.151 5.979 -3.664) 16.695 ======================= Grid point 224 (52/126) ======================= q-point: ( 0.23 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.372 ( 2.062 2.796 -0.169) 3.478 2.446 ( 6.489 9.303 1.234) 11.410 2.988 ( 1.899 1.635 -6.310) 6.789 3.911 ( 8.506 12.634 1.466) 15.301 4.778 ( 7.028 13.408 0.124) 15.139 5.767 ( 7.967 16.874 -0.548) 18.668 5.992 ( 15.472 19.859 -0.860) 25.190 6.529 ( -4.883 -10.792 -2.507) 12.108 6.589 ( 2.606 6.951 0.107) 7.424 7.782 ( -3.224 -3.831 0.496) 5.032 7.868 ( -5.608 -5.316 1.983) 7.978 8.171 ( -0.055 -1.252 0.797) 1.485 8.685 ( 0.537 1.914 -1.064) 2.255 9.240 ( -10.301 -1.794 2.563) 10.765 9.460 ( -0.869 -18.289 1.231) 18.351 ======================= Grid point 225 (53/126) ======================= q-point: ( 0.31 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.405 ( 0.281 0.978 -0.148) 1.028 2.622 ( 2.297 8.818 0.290) 9.117 3.007 ( 0.958 -2.301 -3.493) 4.291 4.145 ( 1.936 13.324 1.775) 13.581 5.054 ( 7.473 13.600 -0.591) 15.529 5.946 ( 0.513 -2.183 -0.624) 2.328 6.345 ( -3.300 7.536 -1.229) 8.319 6.417 ( 11.191 7.234 -0.521) 13.336 6.700 ( 2.499 0.264 -0.851) 2.653 7.695 ( -3.820 -2.887 1.275) 4.955 7.726 ( 0.603 -8.344 -0.128) 8.367 8.180 ( 0.039 1.908 2.047) 2.798 8.722 ( -0.110 4.521 -1.443) 4.747 9.040 ( -9.643 -1.157 0.444) 9.722 9.292 ( 1.376 -14.833 3.337) 15.266 ======================= Grid point 226 (54/126) ======================= q-point: ( 0.38 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.411 ( -0.415 0.658 -0.117) 0.787 2.689 ( -4.408 7.113 -0.411) 8.378 2.995 ( 1.865 -3.727 -2.316) 4.768 4.228 ( -6.780 10.894 1.441) 12.912 5.227 ( -4.765 8.675 -0.729) 9.924 5.872 ( 6.490 -11.112 -0.569) 12.881 6.372 ( -9.010 15.289 -1.275) 17.792 6.609 ( -0.893 -3.589 -0.785) 3.781 6.678 ( 1.982 -0.720 -0.234) 2.122 7.630 ( 0.868 -2.708 0.929) 2.991 7.723 ( 6.746 -7.244 -0.501) 9.911 8.196 ( -0.655 1.749 2.789) 3.357 8.760 ( -1.866 3.955 -1.896) 4.766 8.933 ( -0.998 3.477 1.609) 3.959 9.212 ( 3.866 -10.015 2.584) 11.042 ======================= Grid point 228 (55/126) ======================= q-point: (-0.54 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.403 ( -1.126 0.362 -0.243) 1.207 2.614 ( -9.323 3.107 0.075) 9.828 3.000 ( 1.021 -1.321 -3.796) 4.147 4.134 ( -13.084 5.879 1.362) 14.409 5.060 ( -15.273 -0.017 -0.363) 15.278 5.956 ( 3.285 -2.796 -0.365) 4.329 6.306 ( -12.206 6.534 -2.591) 14.085 6.416 ( -7.170 -1.994 -0.541) 7.461 6.701 ( -1.622 -2.155 -0.806) 2.815 7.679 ( 5.931 -0.167 0.682) 5.972 7.781 ( 7.182 -6.049 1.779) 9.557 8.183 ( -1.944 0.524 2.259) 3.027 8.727 ( -3.634 1.760 -1.223) 4.219 9.107 ( 11.005 9.132 2.351) 14.493 9.213 ( 6.836 -8.790 0.954) 11.176 ======================= Grid point 239 (56/126) ======================= q-point: ( 0.31 0.31 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.418 ( 0.213 0.355 0.043) 0.416 2.786 ( 3.928 6.663 -0.418) 7.746 2.937 ( -2.359 -4.208 -1.712) 5.119 4.352 ( 3.502 5.799 2.652) 7.274 5.347 ( 7.985 14.069 -0.787) 16.197 5.722 ( -7.938 -13.873 -0.771) 16.002 6.554 ( 5.303 5.651 -1.492) 7.891 6.567 ( 3.165 8.355 -1.278) 9.026 6.668 ( -1.833 -3.212 -0.774) 3.778 7.599 ( -0.105 -3.041 -0.030) 3.043 7.626 ( -4.124 -3.348 0.561) 5.341 8.211 ( 0.366 0.781 2.891) 3.016 8.798 ( 1.351 2.461 -2.121) 3.519 9.017 ( -3.084 -1.936 1.482) 3.932 9.069 ( -0.680 -4.958 3.246) 5.965 ======================= Grid point 362 (57/126) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( 0.000 0.000 28.810) 28.810 1.299 ( 0.000 0.000 28.810) 28.810 2.083 ( 0.000 0.000 51.474) 51.474 2.975 ( 0.000 0.000 -8.912) 8.912 2.975 ( 0.000 0.000 -8.912) 8.912 4.469 ( 0.000 0.000 -0.945) 0.945 4.469 ( 0.000 -0.000 -0.945) 0.945 4.818 ( 0.000 0.000 -31.107) 31.107 7.643 ( 0.000 -0.000 -0.059) 0.059 8.386 ( -0.000 -0.000 4.485) 4.485 8.571 ( 0.000 0.000 2.356) 2.356 8.571 ( 0.000 -0.000 2.356) 2.356 8.781 ( 0.000 -0.000 -2.301) 2.301 8.781 ( 0.000 0.000 -2.301) 2.301 10.704 ( 0.000 -0.000 1.796) 1.796 ======================= Grid point 363 (58/126) ======================= q-point: ( 0.08 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( 4.927 2.845 26.930) 27.525 1.472 ( 9.722 5.613 23.863) 26.371 2.259 ( 11.701 6.755 37.340) 39.709 3.014 ( 3.054 1.763 -8.662) 9.352 3.190 ( 17.429 10.063 -6.847) 21.258 4.355 ( -7.881 -4.550 -9.851) 13.410 4.476 ( 2.656 1.533 -0.424) 3.096 4.987 ( 13.003 7.507 -10.669) 18.419 7.375 ( -14.009 -8.088 -1.574) 16.252 8.288 ( -4.204 -2.427 3.780) 6.153 8.541 ( -2.053 -1.185 1.933) 3.058 8.653 ( -6.672 -3.852 -0.876) 7.754 8.781 ( -0.754 -0.435 -1.946) 2.132 9.013 ( 18.942 10.936 -1.897) 21.955 10.599 ( -6.748 -3.896 3.801) 8.669 ======================= Grid point 364 (59/126) ======================= q-point: ( 0.15 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( 16.988 9.808 12.618) 23.324 1.726 ( 11.331 6.542 16.037) 20.697 2.509 ( 8.190 4.728 14.139) 17.010 3.114 ( 5.268 3.042 -6.923) 9.216 3.735 ( 27.200 15.704 -0.608) 31.413 4.245 ( 0.711 0.410 -6.635) 6.685 4.598 ( 7.733 4.465 0.099) 8.930 5.388 ( 20.194 11.659 0.069) 23.318 7.120 ( -8.185 -4.726 -7.073) 11.805 8.170 ( -6.009 -3.469 2.540) 7.389 8.443 ( -9.911 -5.722 -0.789) 11.471 8.476 ( -3.481 -2.010 1.262) 4.213 8.743 ( -2.495 -1.441 -1.286) 3.156 9.319 ( 6.550 3.781 1.515) 7.713 10.453 ( -5.434 -3.137 3.002) 6.956 ======================= Grid point 365 (60/126) ======================= q-point: ( 0.23 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.975 ( 17.110 9.878 3.701) 20.100 1.984 ( 10.130 5.849 8.527) 14.475 2.640 ( 3.810 2.200 -3.206) 5.444 3.254 ( 6.372 3.679 -4.990) 8.890 4.217 ( 10.379 5.992 -0.937) 12.021 4.610 ( 32.170 18.573 2.116) 37.207 4.833 ( 11.886 6.863 0.790) 13.748 5.894 ( 21.707 12.532 2.346) 25.174 6.948 ( -7.193 -4.153 -7.709) 11.333 8.004 ( -7.841 -4.527 1.035) 9.113 8.232 ( -7.331 -4.232 -0.365) 8.473 8.379 ( -4.693 -2.709 0.574) 5.449 8.666 ( -3.935 -2.272 -0.469) 4.568 9.350 ( -3.084 -1.780 3.663) 5.109 10.326 ( -5.821 -3.361 1.662) 6.924 ======================= Grid point 366 (61/126) ======================= q-point: ( 0.31 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.191 ( 7.319 4.226 3.016) 8.973 2.278 ( 7.539 4.353 2.322) 9.010 2.750 ( 6.414 3.703 -11.486) 13.667 3.401 ( 5.841 3.372 -4.158) 7.923 4.464 ( 11.643 6.722 0.496) 13.453 5.138 ( 13.385 7.728 1.740) 15.554 5.452 ( 36.644 21.156 2.510) 42.387 6.362 ( 16.952 9.787 1.624) 19.642 6.759 ( -9.005 -5.199 -5.173) 11.614 7.834 ( -5.640 -3.256 1.050) 6.596 8.103 ( -3.841 -2.218 0.183) 4.439 8.258 ( -5.445 -3.144 -0.100) 6.288 8.567 ( -4.179 -2.413 0.432) 4.845 9.208 ( -8.204 -4.736 2.649) 9.836 10.161 ( -8.297 -4.790 1.485) 9.695 ======================= Grid point 367 (62/126) ======================= q-point: ( 0.38 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.324 ( 3.856 2.226 -0.137) 4.454 2.358 ( 0.760 0.439 0.068) 0.880 2.913 ( 6.047 3.491 -9.771) 12.009 3.516 ( 3.699 2.136 -4.353) 6.099 4.759 ( 12.807 7.394 0.188) 14.789 5.434 ( 11.150 6.438 2.683) 13.152 6.258 ( 29.664 17.127 1.070) 34.270 6.514 ( -9.675 -5.586 -2.888) 11.539 6.669 ( 7.333 4.234 0.168) 8.469 7.776 ( 1.203 0.695 4.231) 4.454 8.036 ( -2.100 -1.212 -0.255) 2.438 8.129 ( -5.317 -3.069 -0.861) 6.199 8.484 ( -2.605 -1.504 1.348) 3.296 9.004 ( -8.145 -4.702 0.386) 9.413 9.939 ( -10.221 -5.901 1.695) 11.923 ======================= Grid point 368 (63/126) ======================= q-point: ( 0.46 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.358 ( -0.404 -0.233 -1.216) 1.302 2.372 ( 0.220 0.127 -1.390) 1.413 2.999 ( 1.022 0.590 -6.844) 6.945 3.570 ( 0.855 0.494 -4.586) 4.691 5.012 ( 6.936 4.005 -0.752) 8.045 5.633 ( 5.103 2.946 3.144) 6.679 6.300 ( -6.005 -3.467 -0.524) 6.954 6.717 ( 4.001 2.310 0.352) 4.634 6.787 ( 5.106 2.948 -0.695) 5.936 7.848 ( 1.355 0.782 7.869) 8.023 8.022 ( -3.388 -1.956 -1.189) 4.089 8.056 ( 7.451 4.302 -3.858) 9.429 8.454 ( 0.135 0.078 1.698) 1.706 8.863 ( -3.530 -2.038 -0.424) 4.098 9.714 ( -7.729 -4.463 2.016) 9.150 ======================= Grid point 369 (64/126) ======================= q-point: (-0.46 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.334 ( -3.426 -1.978 -1.096) 4.105 2.344 ( -0.885 -0.511 -1.550) 1.857 2.964 ( -3.778 -2.181 -6.237) 7.611 3.558 ( -1.839 -1.062 -4.281) 4.779 5.020 ( -6.172 -3.563 -0.661) 7.157 5.658 ( -3.062 -1.768 2.780) 4.498 6.287 ( 3.919 2.263 0.264) 4.534 6.595 ( -13.331 -7.696 1.916) 15.512 6.780 ( -3.604 -2.081 -1.329) 4.369 7.850 ( 0.820 0.474 3.869) 3.984 7.987 ( 0.675 0.390 -0.637) 1.006 8.262 ( 2.867 1.655 -2.366) 4.069 8.486 ( 2.379 1.374 1.179) 2.990 8.889 ( 8.561 4.943 -1.127) 9.949 9.622 ( 0.091 0.052 3.433) 3.434 ======================= Grid point 370 (65/126) ======================= q-point: (-0.38 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.211 ( -7.015 -4.050 0.826) 8.142 2.302 ( -3.197 -1.846 -0.891) 3.798 2.837 ( -6.323 -3.651 -8.059) 10.875 3.487 ( -4.146 -2.394 -3.620) 6.002 4.793 ( -11.443 -6.607 0.185) 13.215 5.502 ( -9.571 -5.526 1.749) 11.190 6.017 ( -26.788 -15.466 3.587) 31.139 6.520 ( 4.026 2.325 -2.523) 5.290 6.677 ( -2.915 -1.683 0.034) 3.366 7.896 ( 2.721 1.571 1.635) 3.542 8.054 ( 4.738 2.736 0.175) 5.474 8.173 ( -6.053 -3.495 -0.636) 7.018 8.554 ( 3.182 1.837 0.369) 3.692 9.226 ( 16.357 9.444 -5.456) 19.659 9.685 ( 4.354 2.514 7.649) 9.153 ======================= Grid point 371 (66/126) ======================= q-point: (-0.31 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.006 ( -10.226 -5.904 4.765) 12.733 2.157 ( -9.600 -5.542 1.918) 11.250 2.711 ( -3.638 -2.101 -10.008) 10.854 3.368 ( -5.750 -3.320 -3.246) 7.390 4.524 ( -11.056 -6.383 -0.108) 12.767 5.239 ( -12.049 -6.956 0.478) 13.921 5.304 ( -32.384 -18.697 4.461) 37.659 6.306 ( -16.760 -9.676 0.908) 19.374 6.821 ( 8.784 5.071 -4.345) 11.034 7.974 ( 4.240 2.448 -0.223) 4.901 8.107 ( 1.166 0.673 0.077) 1.349 8.194 ( 6.775 3.911 0.579) 7.844 8.626 ( 2.734 1.579 -0.184) 3.163 9.549 ( 9.154 5.285 -10.562) 14.943 9.812 ( 7.038 4.064 14.259) 16.412 ======================= Grid point 372 (67/126) ======================= q-point: (-0.23 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.740 ( -11.921 -6.883 11.073) 17.666 1.870 ( -13.650 -7.881 8.231) 17.782 2.656 ( -2.047 -1.182 -6.901) 7.294 3.226 ( -6.065 -3.502 -3.851) 7.992 4.266 ( -12.295 -7.098 -2.618) 14.436 4.547 ( -29.208 -16.863 5.352) 34.149 4.961 ( -11.169 -6.449 -0.648) 12.913 5.845 ( -21.144 -12.208 1.581) 24.467 6.999 ( 6.437 3.716 -7.544) 10.590 8.094 ( 5.160 2.979 0.909) 6.028 8.220 ( 8.304 4.794 -0.750) 9.618 8.355 ( 6.525 3.767 0.766) 7.573 8.680 ( 1.883 1.087 -0.552) 2.243 9.613 ( -2.917 -1.684 -5.650) 6.578 10.036 ( 11.051 6.381 10.766) 16.696 ======================= Grid point 373 (68/126) ======================= q-point: (-0.15 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.471 ( -10.222 -5.902 19.348) 22.664 1.567 ( -11.013 -6.358 19.415) 23.209 2.556 ( -7.666 -4.426 6.874) 11.208 3.094 ( -4.906 -2.833 -5.525) 7.913 3.733 ( -27.217 -15.713 -0.201) 31.428 4.216 ( -2.460 -1.420 -3.825) 4.764 4.725 ( -8.639 -4.988 -1.292) 10.059 5.358 ( -19.202 -11.086 -1.656) 22.234 7.149 ( 7.105 4.102 -7.207) 10.920 8.204 ( 4.250 2.454 2.512) 5.513 8.458 ( 10.575 6.105 -1.204) 12.270 8.487 ( 4.453 2.571 1.351) 5.316 8.718 ( 1.496 0.864 -1.227) 2.119 9.434 ( -12.324 -7.115 -3.203) 14.587 10.304 ( 11.586 6.689 8.081) 15.629 ======================= Grid point 374 (69/126) ======================= q-point: (-0.08 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.295 ( -3.996 -2.307 26.963) 27.355 1.386 ( -4.421 -2.552 28.377) 28.833 2.284 ( -13.652 -7.882 33.860) 37.350 3.003 ( -2.620 -1.513 -7.574) 8.156 3.195 ( -17.200 -9.930 -7.162) 21.112 4.298 ( 8.286 4.784 -7.144) 11.941 4.558 ( -5.535 -3.196 -1.335) 6.530 4.978 ( -12.297 -7.100 -12.805) 19.121 7.381 ( 13.319 7.690 -1.694) 15.473 8.294 ( 3.548 2.049 3.717) 5.532 8.559 ( 1.662 0.960 2.195) 2.916 8.665 ( 5.756 3.323 -1.231) 6.759 8.754 ( 1.463 0.845 -2.096) 2.692 9.033 ( -20.822 -12.021 -2.830) 24.209 10.569 ( 10.044 5.799 5.161) 12.694 ======================= Grid point 376 (70/126) ======================= q-point: ( 0.08 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( 8.799 11.881 18.210) 23.455 1.583 ( 11.343 6.763 21.299) 25.061 2.475 ( 3.884 10.752 16.315) 19.922 3.085 ( 3.949 5.159 -6.255) 9.019 3.554 ( 13.992 24.322 -2.292) 28.153 4.227 ( 0.370 -2.613 -6.340) 6.868 4.625 ( 0.155 10.228 -1.256) 10.306 5.249 ( 11.201 17.329 -2.413) 20.774 7.186 ( -5.890 -8.354 -6.081) 11.893 8.218 ( -3.574 -4.195 2.915) 6.235 8.492 ( -5.071 -7.467 1.215) 9.108 8.525 ( -3.903 -5.180 -0.730) 6.527 8.743 ( 0.138 -2.218 -1.553) 2.711 9.311 ( 4.344 14.416 -1.218) 15.105 10.431 ( -1.071 -11.282 5.396) 12.552 ======================= Grid point 377 (71/126) ======================= q-point: ( 0.15 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.799 ( 15.635 13.667 5.973) 21.608 1.865 ( 11.300 7.704 12.682) 18.652 2.603 ( 2.709 3.400 0.207) 4.352 3.233 ( 4.682 8.207 -4.020) 10.268 4.081 ( 14.920 14.812 -0.324) 21.026 4.357 ( 14.814 14.392 -0.822) 20.670 4.798 ( 5.397 13.882 -0.190) 14.896 5.688 ( 17.438 16.918 2.053) 24.383 7.017 ( -5.947 -5.341 -8.099) 11.379 8.086 ( -6.298 -4.519 1.736) 7.944 8.273 ( -6.240 -9.837 -0.337) 11.654 8.434 ( -3.874 -2.745 0.218) 4.753 8.704 ( -2.172 -1.812 -0.815) 2.943 9.420 ( -3.021 4.975 2.402) 6.296 10.308 ( -0.711 -10.520 3.102) 10.991 ======================= Grid point 378 (72/126) ======================= q-point: ( 0.23 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.118 ( 8.209 7.551 5.739) 12.544 2.174 ( 11.395 8.884 2.192) 14.615 2.679 ( 4.350 1.956 -9.762) 10.865 3.405 ( 3.513 10.700 -2.686) 11.578 4.349 ( 9.064 7.690 0.108) 11.888 4.992 ( 23.203 17.038 0.878) 28.800 5.122 ( 17.831 21.049 2.010) 27.660 6.164 ( 17.685 13.161 2.368) 22.172 6.845 ( -7.337 -6.108 -6.519) 11.560 7.916 ( -7.237 -3.791 0.795) 8.209 8.110 ( -2.699 -6.777 0.078) 7.295 8.324 ( -5.070 -3.086 0.003) 5.935 8.634 ( -4.147 -0.647 -0.150) 4.200 9.330 ( -8.789 -0.676 3.201) 9.379 10.172 ( -2.478 -11.427 1.885) 11.843 ======================= Grid point 379 (73/126) ======================= q-point: ( 0.31 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.301 ( 4.240 6.542 1.388) 7.919 2.343 ( 2.450 2.144 0.900) 3.378 2.824 ( 7.632 3.639 -11.002) 13.875 3.560 ( 0.657 11.801 -2.847) 12.157 4.616 ( 11.720 8.177 0.591) 14.303 5.371 ( 9.256 14.920 1.592) 17.630 5.867 ( 32.870 18.368 1.139) 37.671 6.532 ( 10.238 5.861 -0.126) 11.797 6.630 ( -7.489 -6.915 -2.857) 10.586 7.791 ( -3.214 -1.041 2.174) 4.018 8.025 ( -0.774 -4.748 0.613) 4.849 8.200 ( -5.262 -2.558 -0.256) 5.857 8.556 ( -4.659 1.310 0.395) 4.856 9.129 ( -10.615 -3.124 1.618) 11.183 9.982 ( -5.115 -12.359 1.751) 13.490 ======================= Grid point 380 (74/126) ======================= q-point: ( 0.38 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.366 ( -0.333 0.609 -0.796) 1.057 2.400 ( 0.178 5.134 -0.648) 5.178 2.962 ( 4.123 1.392 -7.507) 8.677 3.658 ( -3.117 11.285 -3.528) 12.228 4.903 ( 10.677 6.674 -0.230) 12.593 5.645 ( 4.416 13.838 2.367) 14.717 6.357 ( -7.437 -8.633 -1.598) 11.507 6.530 ( 21.568 8.059 0.431) 23.029 6.728 ( 4.283 1.376 -0.969) 4.602 7.789 ( 2.973 -0.551 5.178) 5.996 7.969 ( 0.882 -5.136 -0.856) 5.281 8.109 ( -3.949 1.864 0.123) 4.368 8.509 ( -3.237 3.774 0.607) 5.009 8.935 ( -7.252 -2.065 -0.070) 7.541 9.756 ( -5.791 -11.406 1.966) 12.942 ======================= Grid point 381 (75/126) ======================= q-point: ( 0.46 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.360 ( -0.949 0.589 -1.254) 1.680 2.412 ( -3.871 3.702 -1.127) 5.473 2.990 ( -0.967 -1.235 -5.694) 5.906 3.679 ( -6.493 9.646 -3.639) 12.184 5.052 ( 0.169 0.310 -0.747) 0.826 5.779 ( -4.546 10.696 2.282) 11.843 6.211 ( 2.134 -5.175 -0.049) 5.598 6.697 ( -5.391 -4.231 0.539) 6.875 6.780 ( 2.157 -2.814 -0.563) 3.590 7.806 ( 1.917 -3.352 4.333) 5.803 7.985 ( 2.414 -2.332 -2.119) 3.969 8.160 ( 6.186 4.420 0.708) 7.636 8.523 ( -1.113 5.795 -0.274) 5.907 8.854 ( -0.355 1.563 0.065) 1.604 9.592 ( -0.791 -7.033 2.601) 7.540 ======================= Grid point 383 (76/126) ======================= q-point: (-0.46 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.335 ( -5.571 1.563 -0.125) 5.788 2.345 ( -4.294 1.076 -1.180) 4.581 2.910 ( -5.338 -2.875 -6.606) 8.967 3.629 ( -8.937 7.372 -2.986) 11.964 4.919 ( -10.015 -5.471 -0.190) 11.414 5.695 ( -12.593 4.334 1.660) 13.421 6.240 ( -8.385 -9.180 1.794) 12.561 6.449 ( -1.515 -3.143 -0.503) 3.525 6.724 ( -4.062 -3.223 -0.929) 5.268 7.837 ( 4.043 -1.129 2.132) 4.708 8.021 ( 3.042 1.832 -0.179) 3.556 8.206 ( -2.653 -4.725 0.360) 5.431 8.558 ( -0.255 4.327 -0.202) 4.339 9.044 ( 14.208 9.368 -2.713) 17.234 9.591 ( 5.569 -3.137 5.103) 8.179 ======================= Grid point 384 (77/126) ======================= q-point: (-0.38 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.185 ( -11.589 1.445 2.582) 11.960 2.272 ( -6.435 -0.895 0.064) 6.497 2.770 ( -6.010 -2.846 -9.347) 11.471 3.518 ( -10.402 4.780 -2.153) 11.648 4.659 ( -11.596 -6.036 0.263) 13.076 5.455 ( -16.244 -0.085 0.555) 16.254 5.684 ( -29.522 -15.508 3.148) 33.496 6.472 ( -9.524 -5.359 -0.593) 10.944 6.693 ( 8.780 2.046 -2.118) 9.260 7.911 ( 4.639 0.226 0.622) 4.686 8.085 ( -1.327 -4.529 0.193) 4.723 8.136 ( 4.913 4.781 0.432) 6.869 8.611 ( 1.491 3.097 -0.227) 3.445 9.408 ( 13.858 7.927 -7.840) 17.787 9.691 ( 8.289 -1.567 11.035) 13.890 ======================= Grid point 385 (78/126) ======================= q-point: (-0.31 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.965 ( -14.842 1.773 6.836) 16.437 2.072 ( -13.957 -2.251 3.611) 14.591 2.675 ( -2.237 -1.558 -9.711) 10.086 3.368 ( -10.480 2.601 -2.116) 11.004 4.403 ( -10.957 -5.227 -0.868) 12.171 4.959 ( -33.165 -13.453 3.700) 35.980 5.161 ( -16.559 -1.794 -0.058) 16.656 6.118 ( -20.239 -7.469 1.975) 21.664 6.890 ( 9.027 1.696 -6.119) 11.037 8.011 ( 6.010 1.014 0.321) 6.103 8.097 ( 6.277 -1.330 -0.034) 6.416 8.290 ( 6.191 4.677 0.199) 7.761 8.664 ( 1.594 1.662 -0.414) 2.339 9.595 ( 3.156 -1.570 -6.200) 7.132 9.894 ( 12.280 5.418 10.977) 17.339 ======================= Grid point 386 (79/126) ======================= q-point: (-0.23 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.705 ( -17.219 2.557 10.606) 20.384 1.784 ( -15.255 0.139 12.862) 19.954 2.621 ( -3.311 -1.880 -2.677) 4.654 3.213 ( -9.073 1.402 -3.544) 9.841 4.101 ( -22.734 -7.210 -1.087) 23.875 4.338 ( -18.270 -3.645 1.130) 18.665 4.868 ( -13.255 -3.667 -1.009) 13.790 5.662 ( -23.147 -4.487 1.542) 23.628 7.041 ( 7.397 0.328 -8.093) 10.969 8.123 ( 5.954 -0.217 1.835) 6.234 8.271 ( 12.528 0.767 -0.544) 12.564 8.431 ( 5.181 2.523 0.132) 5.764 8.703 ( 1.551 0.879 -0.794) 1.951 9.536 ( -5.176 -5.421 -1.507) 7.645 10.175 ( 11.306 7.311 7.018) 15.183 ======================= Grid point 391 (80/126) ======================= q-point: ( 0.15 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.043 ( 10.834 9.873 7.894) 16.649 2.077 ( 10.481 12.300 2.523) 16.355 2.653 ( 1.007 2.221 -9.137) 9.457 3.425 ( 7.547 10.193 -0.771) 12.706 4.325 ( 4.316 11.111 -0.699) 11.941 4.822 ( 17.434 27.666 1.600) 32.740 5.128 ( 8.134 17.808 -0.008) 19.578 6.050 ( 11.917 17.804 2.691) 21.592 6.893 ( -5.597 -7.155 -6.948) 11.436 7.996 ( -5.772 -4.208 1.226) 7.247 8.085 ( -3.521 -7.585 -0.362) 8.371 8.351 ( -2.280 -5.467 -0.226) 5.928 8.676 ( -1.397 -1.049 -0.446) 1.803 9.491 ( -7.884 1.552 1.241) 8.131 10.042 ( 0.546 -15.169 4.243) 15.761 ======================= Grid point 392 (81/126) ======================= q-point: ( 0.23 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.285 ( 6.223 7.961 3.412) 10.665 2.317 ( 5.155 5.575 0.969) 7.655 2.742 ( 5.612 4.378 -11.399) 13.439 3.663 ( 4.784 13.935 0.321) 14.737 4.538 ( 7.502 10.648 0.423) 13.032 5.363 ( 12.803 19.532 -0.396) 23.357 5.570 ( 20.950 21.315 0.738) 29.896 6.408 ( 11.403 10.409 1.574) 15.520 6.690 ( -7.932 -9.105 -4.622) 12.930 7.856 ( -5.447 -2.330 1.254) 6.056 7.990 ( -1.169 -4.454 0.831) 4.679 8.245 ( -3.402 -4.333 0.013) 5.508 8.637 ( -2.620 0.819 -0.416) 2.776 9.309 ( -11.812 -1.513 1.959) 12.069 9.878 ( -0.677 -16.819 2.580) 17.029 ======================= Grid point 393 (82/126) ======================= q-point: ( 0.31 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.375 ( 0.601 1.331 -0.187) 1.472 2.455 ( 1.905 8.220 0.449) 8.449 2.892 ( 5.662 2.739 -7.939) 10.129 3.855 ( -1.064 16.207 -0.414) 16.247 4.803 ( 9.767 10.325 0.055) 14.213 5.717 ( 6.664 17.596 0.820) 18.833 6.176 ( 24.270 11.556 -1.033) 26.900 6.434 ( -8.908 -9.237 -2.320) 13.040 6.647 ( 7.128 3.187 -0.329) 7.815 7.770 ( -1.866 -1.780 2.033) 3.284 7.912 ( -1.738 -6.780 2.001) 7.280 8.177 ( -1.761 1.067 0.909) 2.251 8.609 ( -2.866 3.496 -0.751) 4.583 9.080 ( -11.075 -1.732 0.992) 11.254 9.682 ( -1.961 -16.311 2.266) 16.584 ======================= Grid point 394 (83/126) ======================= q-point: ( 0.38 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.384 ( -0.645 1.171 -0.680) 1.500 2.529 ( -2.509 7.251 -0.583) 7.695 2.972 ( 1.921 -0.464 -4.954) 5.334 3.946 ( -7.219 16.024 -1.181) 17.615 5.043 ( 4.838 7.449 -0.645) 8.906 5.953 ( 2.732 12.689 0.998) 13.018 6.166 ( -7.739 -7.009 -0.947) 10.484 6.620 ( 13.769 1.361 -0.581) 13.848 6.718 ( -0.505 -2.378 -0.653) 2.517 7.739 ( 0.776 -3.955 3.137) 5.107 7.844 ( 4.423 -6.585 -1.125) 8.011 8.190 ( -0.705 4.807 3.007) 5.713 8.613 ( -1.919 5.604 -1.616) 6.139 8.919 ( -5.668 0.610 0.728) 5.747 9.504 ( -0.424 -12.518 2.580) 12.789 ======================= Grid point 395 (84/126) ======================= q-point: (-0.54 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.378 ( -1.357 1.099 -0.759) 1.904 2.513 ( -6.740 5.762 -0.310) 8.873 2.954 ( -2.266 -2.124 -4.770) 5.692 3.929 ( -11.705 13.667 -0.917) 18.018 5.050 ( -8.292 -0.141 -0.662) 8.319 5.996 ( -11.956 5.456 0.329) 13.146 6.122 ( 8.855 0.678 -0.151) 8.883 6.538 ( -11.298 -9.452 0.317) 14.734 6.731 ( 0.627 -2.119 -0.924) 2.395 7.741 ( 4.156 -2.925 1.950) 5.444 7.911 ( 7.753 -4.744 -1.083) 9.154 8.222 ( -1.400 1.736 3.162) 3.869 8.632 ( -2.394 4.190 -2.137) 5.278 8.946 ( 6.132 7.341 0.115) 9.566 9.439 ( 4.877 -7.806 3.699) 9.920 ======================= Grid point 396 (85/126) ======================= q-point: (-0.46 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.353 ( -2.950 0.832 -0.401) 3.091 2.413 ( -10.166 4.166 1.077) 11.039 2.856 ( -5.994 -2.115 -7.393) 9.750 3.817 ( -14.197 9.620 0.078) 17.150 4.824 ( -12.915 -3.546 -0.103) 13.394 5.779 ( -17.489 2.182 0.006) 17.624 6.008 ( -20.884 -9.180 0.748) 22.825 6.446 ( 8.831 1.406 -2.015) 9.166 6.650 ( -4.804 -3.928 -0.440) 6.221 7.813 ( 5.713 -1.123 0.924) 5.895 7.997 ( 6.106 -4.306 1.004) 7.538 8.164 ( -3.629 1.115 1.568) 4.108 8.636 ( -0.787 2.866 -1.069) 3.158 9.241 ( 14.180 9.080 -4.160) 17.345 9.497 ( 9.016 -5.485 7.557) 12.980 ======================= Grid point 397 (86/126) ======================= q-point: (-0.38 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.243 ( -12.455 3.087 4.406) 13.567 2.274 ( -8.501 1.428 0.236) 8.624 2.727 ( -5.703 -1.037 -10.647) 12.123 3.635 ( -14.495 5.054 0.575) 15.361 4.563 ( -12.328 -3.214 0.090) 12.741 5.392 ( -26.055 -6.087 -0.296) 26.758 5.516 ( -24.432 -0.005 1.012) 24.453 6.380 ( -14.389 -2.227 1.333) 14.622 6.716 ( 11.398 -0.080 -4.205) 12.149 7.907 ( 5.930 -0.963 0.716) 6.050 8.004 ( 1.914 -2.915 0.691) 3.555 8.222 ( 5.630 3.037 0.214) 6.401 8.656 ( 0.674 0.842 -0.603) 1.235 9.471 ( 7.339 -4.282 -3.373) 9.142 9.711 ( 14.888 6.368 7.810) 17.978 ======================= Grid point 405 (87/126) ======================= q-point: ( 0.23 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.369 ( 1.881 1.996 -0.008) 2.743 2.474 ( 6.037 8.250 1.527) 10.337 2.841 ( 3.824 4.651 -8.212) 10.183 3.946 ( 9.056 13.085 1.976) 16.035 4.779 ( 6.518 12.871 -0.087) 14.428 5.755 ( 7.924 17.322 -0.620) 19.058 5.971 ( 15.259 17.840 -1.140) 23.503 6.479 ( -5.328 -9.930 -2.440) 11.530 6.587 ( 2.915 6.356 -0.275) 6.998 7.793 ( -3.588 -4.166 0.619) 5.533 7.915 ( -5.366 -4.174 2.642) 7.294 8.191 ( 0.895 0.308 1.252) 1.569 8.661 ( 0.025 1.357 -1.331) 1.901 9.264 ( -10.920 -3.248 -0.286) 11.396 9.516 ( -0.360 -17.389 4.307) 17.918 ======================= Grid point 406 (88/126) ======================= q-point: ( 0.31 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.401 ( 0.248 1.190 -0.248) 1.240 2.626 ( 1.374 8.260 0.126) 8.374 2.924 ( 2.583 0.189 -4.631) 5.307 4.183 ( 0.755 14.893 1.929) 15.037 5.042 ( 7.177 13.158 -0.628) 15.001 5.935 ( 0.739 -2.962 -0.444) 3.085 6.311 ( -1.763 7.622 -2.147) 8.112 6.399 ( 11.709 6.523 -1.157) 13.453 6.681 ( 2.489 0.134 -1.017) 2.692 7.705 ( -1.010 -4.769 0.126) 4.876 7.755 ( -3.914 -7.533 2.478) 8.843 8.234 ( 0.699 3.447 3.338) 4.849 8.684 ( -0.364 3.523 -2.421) 4.290 9.057 ( -9.149 -0.552 1.114) 9.233 9.356 ( 1.029 -14.395 3.166) 14.774 ======================= Grid point 407 (89/126) ======================= q-point: ( 0.38 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.408 ( -0.667 1.001 -0.201) 1.220 2.681 ( -4.335 7.085 -0.415) 8.316 2.942 ( 0.995 -2.457 -2.983) 3.990 4.261 ( -8.212 13.241 1.815) 15.686 5.210 ( -4.608 8.580 -0.946) 9.785 5.859 ( 6.616 -11.482 -0.634) 13.267 6.346 ( -8.375 13.704 -1.204) 16.106 6.588 ( -0.533 -3.773 -1.264) 4.014 6.673 ( 1.990 -1.263 -0.283) 2.374 7.650 ( 1.283 -4.238 1.001) 4.540 7.714 ( 6.684 -5.765 -0.420) 8.837 8.266 ( -0.707 2.227 4.263) 4.862 8.708 ( -1.452 3.172 -3.463) 4.916 8.970 ( -1.556 4.442 1.995) 5.112 9.272 ( 3.605 -9.775 3.331) 10.939 ======================= Grid point 409 (90/126) ======================= q-point: (-0.54 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.398 ( -1.435 0.643 -0.291) 1.599 2.619 ( -8.430 3.625 0.380) 9.185 2.914 ( -2.051 -1.278 -4.608) 5.203 4.169 ( -13.977 7.833 2.125) 16.162 5.049 ( -14.684 -0.100 -0.676) 14.699 5.944 ( 4.145 -3.472 -0.701) 5.452 6.262 ( -12.773 5.578 -1.721) 14.044 6.402 ( -7.493 -2.386 -0.890) 7.914 6.683 ( -1.542 -2.269 -1.029) 2.930 7.695 ( 6.068 -1.158 0.812) 6.231 7.809 ( 8.963 -4.553 1.062) 10.109 8.241 ( -3.505 0.303 3.462) 4.936 8.691 ( -2.533 1.408 -2.545) 3.857 9.112 ( 9.232 6.691 -0.893) 11.436 9.286 ( 7.522 -5.660 5.325) 10.816 ======================= Grid point 420 (91/126) ======================= q-point: ( 0.31 0.31 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.419 ( 0.320 0.518 0.038) 0.610 2.776 ( 3.404 5.853 -0.489) 6.789 2.898 ( -1.347 -2.583 -2.182) 3.640 4.413 ( 3.912 6.464 3.381) 8.277 5.329 ( 7.856 13.972 -0.937) 16.056 5.705 ( -7.911 -13.952 -0.923) 16.065 6.514 ( 6.157 6.593 -2.335) 9.318 6.545 ( 2.232 7.216 -1.043) 7.625 6.650 ( -1.769 -3.168 -1.020) 3.769 7.603 ( -0.695 -3.068 0.339) 3.163 7.635 ( -4.227 -4.370 0.341) 6.090 8.285 ( 0.577 1.235 4.544) 4.744 8.739 ( 0.792 1.504 -3.862) 4.219 9.054 ( -1.163 0.084 2.173) 2.466 9.141 ( -1.805 -5.686 3.794) 7.070 ======================= Grid point 543 (92/126) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.725 ( 0.000 0.000 13.674) 13.674 1.725 ( 0.000 -0.000 13.674) 13.674 2.807 ( 0.000 0.000 -6.698) 6.698 2.807 ( 0.000 -0.000 -6.698) 6.698 2.959 ( 0.000 0.000 36.289) 36.289 4.193 ( -0.000 0.000 -29.799) 29.799 4.455 ( 0.000 0.000 -0.407) 0.407 4.455 ( 0.000 -0.000 -0.407) 0.407 7.643 ( 0.000 -0.000 -0.025) 0.025 8.449 ( -0.000 -0.000 1.823) 1.823 8.615 ( 0.000 -0.000 1.787) 1.787 8.615 ( 0.000 0.000 1.787) 1.787 8.738 ( 0.000 0.000 -1.762) 1.762 8.738 ( 0.000 -0.000 -1.762) 1.762 10.730 ( 0.000 -0.000 0.788) 0.788 ======================= Grid point 544 (93/126) ======================= q-point: ( 0.08 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.722 ( 2.012 1.161 17.262) 17.418 1.801 ( 4.390 2.535 8.382) 9.796 2.701 ( -4.533 -2.617 4.233) 6.731 2.857 ( 4.238 2.447 -5.780) 7.574 3.262 ( 20.212 11.670 16.639) 28.663 4.056 ( -4.358 -2.516 -18.393) 19.069 4.486 ( 3.569 2.060 1.416) 4.357 4.803 ( 21.090 12.176 -6.237) 25.139 7.369 ( -16.208 -9.358 0.226) 18.716 8.345 ( -4.620 -2.667 1.772) 5.621 8.579 ( -2.537 -1.465 1.789) 3.432 8.642 ( -7.025 -4.056 -0.154) 8.113 8.741 ( -0.369 -0.213 -1.989) 2.034 8.989 ( 19.250 11.114 -0.581) 22.236 10.646 ( -6.230 -3.597 1.078) 7.274 ======================= Grid point 545 (94/126) ======================= q-point: ( 0.15 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.841 ( 8.293 4.788 14.467) 17.349 1.923 ( 5.806 3.352 2.886) 7.299 2.599 ( -4.317 -2.493 -3.527) 6.107 2.994 ( 7.070 4.082 -4.050) 9.113 3.843 ( 27.058 15.622 10.624) 33.001 4.074 ( 7.034 4.061 -10.456) 13.240 4.626 ( 8.279 4.780 2.559) 9.897 5.345 ( 24.075 13.900 -3.140) 27.976 7.051 ( -10.247 -5.916 -0.939) 11.870 8.218 ( -6.436 -3.716 2.050) 7.709 8.430 ( -9.970 -5.756 -0.365) 11.518 8.499 ( -4.244 -2.451 0.973) 4.997 8.717 ( -1.694 -0.978 -1.244) 2.319 9.337 ( 9.108 5.259 0.898) 10.555 10.483 ( -6.962 -4.020 -0.164) 8.041 ======================= Grid point 546 (95/126) ======================= q-point: ( 0.23 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.066 ( 6.096 3.520 -0.694) 7.073 2.100 ( 12.908 7.452 7.927) 16.881 2.505 ( -3.297 -1.903 -9.453) 10.190 3.171 ( 7.515 4.339 -2.816) 9.123 4.213 ( 10.454 6.035 0.411) 12.078 4.645 ( 33.762 19.493 1.072) 39.000 4.871 ( 12.236 7.065 2.855) 14.415 5.903 ( 22.577 13.035 -1.120) 26.094 6.862 ( -6.585 -3.802 -1.210) 7.699 8.040 ( -8.206 -4.738 2.474) 9.793 8.224 ( -6.860 -3.960 -0.495) 7.936 8.382 ( -5.544 -3.201 -0.236) 6.406 8.662 ( -2.916 -1.684 0.088) 3.368 9.414 ( -2.111 -1.219 3.324) 4.122 10.324 ( -6.760 -3.903 -2.221) 8.115 ======================= Grid point 547 (96/126) ======================= q-point: ( 0.31 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.201 ( 5.110 2.950 -2.229) 6.308 2.352 ( 3.743 2.161 5.248) 6.799 2.509 ( 7.582 4.377 -12.526) 15.282 3.333 ( 6.048 3.492 -2.388) 7.380 4.479 ( 12.041 6.952 1.203) 13.956 5.183 ( 13.703 7.911 2.694) 16.050 5.462 ( 34.537 19.940 -1.565) 39.910 6.367 ( 15.563 8.985 -1.213) 18.011 6.708 ( -6.681 -3.857 0.086) 7.715 7.880 ( -4.225 -2.439 3.383) 5.937 8.108 ( -3.198 -1.846 0.241) 3.700 8.243 ( -6.177 -3.566 -1.372) 7.263 8.586 ( -3.285 -1.897 1.410) 4.047 9.271 ( -9.161 -5.289 4.083) 11.339 10.149 ( -8.319 -4.803 -3.045) 10.077 ======================= Grid point 548 (97/126) ======================= q-point: ( 0.38 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.299 ( 3.104 1.792 -2.330) 4.275 2.351 ( -0.982 -0.567 -1.220) 1.666 2.748 ( 9.116 5.263 -5.997) 12.115 3.448 ( 3.614 2.086 -2.322) 4.775 4.769 ( 12.119 6.997 0.851) 14.019 5.486 ( 11.289 6.518 2.376) 13.250 6.220 ( 27.955 16.140 -4.548) 32.598 6.476 ( -6.592 -3.806 -0.896) 7.664 6.676 ( 5.008 2.891 0.324) 5.792 7.867 ( 2.954 1.705 4.090) 5.326 8.060 ( -1.368 -0.790 2.970) 3.364 8.101 ( -5.538 -3.197 -1.807) 6.645 8.518 ( -2.335 -1.348 1.935) 3.318 9.029 ( -10.099 -5.831 2.455) 11.917 9.932 ( -9.710 -5.606 -2.558) 11.500 ======================= Grid point 549 (98/126) ======================= q-point: ( 0.46 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.332 ( -0.561 -0.324 -1.218) 1.380 2.343 ( 0.575 0.332 -1.435) 1.582 2.891 ( 2.767 1.597 -3.645) 4.847 3.503 ( 1.036 0.598 -2.105) 2.421 5.006 ( 6.418 3.706 0.039) 7.411 5.682 ( 4.755 2.745 1.755) 5.764 6.291 ( -5.032 -2.905 -0.237) 5.816 6.707 ( 6.156 3.554 -1.757) 7.323 6.764 ( 5.519 3.186 -1.123) 6.471 7.983 ( 1.457 0.841 -2.504) 3.016 7.999 ( -2.774 -1.602 -1.103) 3.388 8.019 ( 2.612 1.508 8.160) 8.699 8.484 ( -0.436 -0.252 1.279) 1.375 8.859 ( -3.593 -2.074 0.085) 4.149 9.729 ( -6.288 -3.630 -0.623) 7.287 ======================= Grid point 550 (99/126) ======================= q-point: (-0.46 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.322 ( -0.340 -0.196 -0.370) 0.539 2.325 ( -2.063 -1.191 0.268) 2.397 2.877 ( -3.809 -2.199 -2.254) 4.942 3.498 ( -1.387 -0.801 -1.644) 2.295 5.011 ( -5.983 -3.454 -0.371) 6.918 5.693 ( -3.892 -2.247 0.709) 4.550 6.290 ( 4.596 2.653 0.041) 5.307 6.650 ( -11.702 -6.756 3.549) 13.971 6.760 ( -3.828 -2.210 -0.585) 4.459 7.920 ( -1.728 -0.998 3.484) 4.015 7.984 ( 1.642 0.948 0.343) 1.927 8.173 ( 3.198 1.846 -6.816) 7.752 8.497 ( 1.481 0.855 -0.044) 1.711 8.868 ( 5.336 3.081 -0.878) 6.224 9.691 ( 3.241 1.871 3.228) 4.942 ======================= Grid point 551 (100/126) ======================= q-point: (-0.38 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.247 ( -4.533 -2.617 2.721) 5.899 2.313 ( -0.634 -0.366 1.978) 2.109 2.723 ( -8.786 -5.073 -3.131) 10.617 3.438 ( -3.762 -2.172 -1.208) 4.508 4.787 ( -11.520 -6.651 -0.789) 13.325 5.515 ( -10.596 -6.118 -0.480) 12.244 6.113 ( -26.739 -15.438 6.003) 31.453 6.481 ( 4.394 2.537 -1.327) 5.245 6.678 ( -3.330 -1.923 0.045) 3.846 7.908 ( 0.278 0.161 -0.464) 0.564 8.069 ( 5.243 3.027 1.388) 6.212 8.132 ( -3.670 -2.119 -3.569) 5.540 8.548 ( 2.628 1.517 -1.053) 3.212 9.106 ( 12.680 7.321 -5.744) 15.728 9.839 ( 8.147 4.704 7.114) 11.794 ======================= Grid point 552 (101/126) ======================= q-point: (-0.31 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.116 ( -6.409 -3.700 5.987) 9.519 2.267 ( -4.581 -2.645 9.333) 10.727 2.519 ( -6.312 -3.644 -9.354) 11.858 3.322 ( -5.935 -3.427 -1.186) 6.955 4.507 ( -11.941 -6.894 -1.459) 13.865 5.227 ( -13.085 -7.554 -1.667) 15.201 5.398 ( -32.375 -18.692 4.749) 37.684 6.333 ( -15.387 -8.883 1.875) 17.865 6.746 ( 6.398 3.694 -3.295) 8.090 7.944 ( 3.663 2.115 -2.826) 5.087 8.109 ( 2.013 1.162 0.077) 2.326 8.214 ( 6.706 3.872 1.440) 7.876 8.613 ( 2.704 1.561 -1.154) 3.329 9.376 ( 9.064 5.233 -7.296) 12.758 10.036 ( 8.235 4.754 8.980) 13.079 ======================= Grid point 553 (102/126) ======================= q-point: (-0.23 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.956 ( -6.898 -3.983 10.019) 12.799 2.086 ( -8.883 -5.128 11.281) 15.246 2.478 ( 1.692 0.977 -8.868) 9.080 3.165 ( -7.200 -4.157 -2.001) 8.552 4.230 ( -11.606 -6.700 -1.334) 13.467 4.631 ( -31.661 -18.280 2.799) 36.666 4.927 ( -11.895 -6.868 -2.681) 13.994 5.873 ( -22.413 -12.940 1.617) 25.931 6.890 ( 6.028 3.481 -3.773) 7.918 8.085 ( 7.224 4.171 -1.847) 8.543 8.215 ( 7.064 4.078 0.275) 8.161 8.371 ( 6.386 3.687 0.852) 7.423 8.669 ( 1.976 1.141 -0.560) 2.350 9.494 ( 0.279 0.161 -5.487) 5.496 10.229 ( 8.342 4.816 7.951) 12.490 ======================= Grid point 554 (103/126) ======================= q-point: (-0.15 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.808 ( -5.250 -3.031 13.953) 15.213 1.906 ( -6.077 -3.508 10.931) 12.990 2.557 ( 4.580 2.644 -2.548) 5.871 2.997 ( -6.767 -3.907 -3.773) 8.677 3.836 ( -25.643 -14.805 9.670) 31.150 4.091 ( -8.763 -5.059 -9.603) 13.950 4.682 ( -8.682 -5.013 -2.978) 10.458 5.318 ( -23.921 -13.811 -0.949) 27.638 7.064 ( 9.662 5.578 -2.238) 11.378 8.235 ( 5.439 3.140 0.417) 6.294 8.434 ( 10.406 6.008 -0.895) 12.049 8.506 ( 4.838 2.793 0.383) 5.600 8.704 ( 1.089 0.629 -0.063) 1.259 9.370 ( -10.955 -6.325 -2.776) 12.951 10.435 ( 9.095 5.251 4.942) 11.606 ======================= Grid point 555 (104/126) ======================= q-point: (-0.08 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.723 ( -1.785 -1.031 15.776) 15.910 1.793 ( -3.766 -2.174 11.191) 12.006 2.680 ( 5.806 3.352 4.839) 8.269 2.862 ( -4.299 -2.482 -5.798) 7.633 3.266 ( -20.360 -11.755 16.188) 28.544 4.051 ( 4.244 2.450 -17.034) 17.725 4.522 ( -4.847 -2.799 -2.139) 5.992 4.781 ( -20.715 -11.960 -4.702) 24.377 7.371 ( 15.923 9.193 -0.011) 18.386 8.348 ( 4.285 2.474 1.483) 5.165 8.592 ( 2.387 1.378 0.804) 2.871 8.647 ( 6.618 3.821 -0.606) 7.666 8.724 ( 0.660 0.381 -0.563) 0.948 8.994 ( -19.601 -11.317 -1.182) 22.665 10.637 ( 7.211 4.163 2.008) 8.565 ======================= Grid point 557 (105/126) ======================= q-point: ( 0.08 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.785 ( 3.783 5.142 15.584) 16.841 1.881 ( 3.853 5.223 7.141) 9.650 2.601 ( -1.534 -5.751 -0.883) 6.017 2.973 ( 4.614 8.014 -4.226) 10.167 3.658 ( 14.404 25.089 11.300) 31.058 4.044 ( 1.780 3.631 -11.685) 12.365 4.611 ( 2.684 9.157 -0.242) 9.545 5.177 ( 14.424 22.779 -3.050) 27.134 7.125 ( -7.163 -11.588 -1.103) 13.668 8.263 ( -3.496 -5.019 1.409) 6.277 8.491 ( -6.307 -10.413 -0.577) 12.188 8.533 ( -2.540 -3.523 0.814) 4.419 8.718 ( 0.070 -1.233 -0.881) 1.517 9.285 ( 7.034 14.069 -0.955) 15.758 10.507 ( -3.596 -9.160 2.203) 10.084 ======================= Grid point 558 (106/126) ======================= q-point: ( 0.15 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.976 ( 9.801 8.145 10.180) 16.311 2.021 ( 4.961 6.381 2.256) 8.392 2.515 ( -1.886 -4.504 -7.156) 8.663 3.162 ( 4.873 11.261 -2.648) 12.553 4.113 ( 9.301 9.328 2.242) 13.362 4.332 ( 22.461 21.867 -1.085) 31.366 4.812 ( 7.214 13.010 1.479) 14.949 5.692 ( 18.513 19.091 -0.955) 26.610 6.923 ( -5.799 -6.108 -1.847) 8.622 8.124 ( -6.489 -5.137 1.913) 8.494 8.262 ( -6.074 -9.883 -0.655) 11.619 8.438 ( -4.083 -3.602 0.124) 5.446 8.692 ( -1.625 -1.136 -0.387) 2.020 9.449 ( 0.133 4.513 1.216) 4.676 10.345 ( -3.924 -9.283 0.185) 10.080 ======================= Grid point 559 (107/126) ======================= q-point: ( 0.23 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.170 ( 4.270 6.668 -0.784) 7.956 2.262 ( 10.737 7.658 6.809) 14.842 2.463 ( 0.662 -0.856 -11.725) 11.775 3.356 ( 2.655 13.016 -2.025) 13.437 4.358 ( 9.852 8.190 0.837) 12.839 5.013 ( 24.100 16.000 1.174) 28.951 5.152 ( 17.221 19.779 0.795) 26.237 6.183 ( 16.984 13.467 -0.441) 21.680 6.769 ( -5.663 -5.447 -1.128) 7.938 7.949 ( -6.692 -3.742 2.426) 8.042 8.109 ( -2.109 -6.410 -0.211) 6.752 8.317 ( -5.508 -3.398 -0.748) 6.515 8.639 ( -3.294 -0.516 0.595) 3.387 9.389 ( -7.905 -1.523 3.300) 8.701 10.175 ( -4.082 -10.581 -1.915) 11.502 ======================= Grid point 560 (108/126) ======================= q-point: ( 0.31 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.296 ( 2.196 6.264 -1.910) 6.908 2.362 ( -0.272 -0.012 0.283) 0.392 2.633 ( 10.506 6.906 -7.105) 14.441 3.510 ( -0.597 13.269 -2.040) 13.438 4.631 ( 11.486 7.848 1.021) 13.949 5.411 ( 10.175 14.337 2.305) 17.731 5.846 ( 31.186 16.768 -3.123) 35.546 6.501 ( 3.799 2.058 -2.242) 4.868 6.623 ( -0.601 -2.917 1.323) 3.258 7.851 ( -1.353 -1.034 3.455) 3.852 8.047 ( 0.264 -3.209 1.531) 3.565 8.183 ( -5.851 -2.219 -1.419) 6.416 8.574 ( -3.802 0.595 1.298) 4.061 9.174 ( -11.856 -4.150 3.287) 12.984 9.978 ( -5.399 -11.677 -2.489) 13.103 ======================= Grid point 561 (109/126) ======================= q-point: ( 0.38 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.345 ( -0.743 0.880 -1.229) 1.684 2.379 ( -0.626 5.308 -1.437) 5.535 2.841 ( 5.879 3.706 -4.295) 8.170 3.601 ( -3.942 12.472 -2.019) 13.235 4.904 ( 10.034 6.214 0.345) 11.807 5.689 ( 4.700 13.081 1.954) 14.037 6.327 ( -4.184 -7.308 -1.578) 8.567 6.500 ( 20.435 7.595 -2.932) 21.997 6.715 ( 3.532 1.016 -0.328) 3.690 7.863 ( 4.222 -2.761 1.538) 5.274 7.995 ( -2.245 -5.771 3.002) 6.881 8.117 ( -2.383 5.114 1.517) 5.843 8.527 ( -2.861 2.030 1.055) 3.663 8.944 ( -8.635 -2.380 1.086) 9.022 9.762 ( -5.215 -10.511 -1.527) 11.833 ======================= Grid point 562 (110/126) ======================= q-point: ( 0.46 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.339 ( -0.966 1.044 -0.676) 1.575 2.395 ( -3.452 4.530 -0.556) 5.722 2.906 ( -0.614 -0.120 -2.554) 2.630 3.626 ( -6.751 11.069 -1.566) 13.060 5.043 ( 0.058 0.261 -0.222) 0.348 5.813 ( -4.760 9.430 1.019) 10.613 6.209 ( 2.686 -5.020 -0.081) 5.694 6.713 ( -2.140 -2.211 0.834) 3.188 6.764 ( 2.082 -3.539 -0.786) 4.181 7.880 ( 0.779 -6.068 3.029) 6.826 7.946 ( 4.462 -2.534 -1.858) 5.457 8.165 ( 0.362 6.686 -0.011) 6.696 8.518 ( -1.156 3.216 -0.174) 3.422 8.856 ( -0.856 1.867 0.098) 2.056 9.631 ( 1.200 -5.615 1.178) 5.861 ======================= Grid point 564 (111/126) ======================= q-point: (-0.46 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.330 ( -1.637 0.918 0.116) 1.880 2.351 ( -5.692 3.306 1.336) 6.716 2.820 ( -6.811 -3.271 -2.192) 7.867 3.590 ( -9.089 9.195 -0.845) 12.957 4.913 ( -9.844 -5.415 -0.497) 11.246 5.710 ( -12.982 3.015 -0.174) 13.329 6.288 ( 0.149 -5.487 2.662) 6.101 6.453 ( -9.931 -8.330 1.362) 13.034 6.714 ( -2.996 -2.645 -0.180) 4.000 7.865 ( 2.779 -2.909 0.816) 4.105 8.022 ( 4.777 1.237 -0.046) 4.934 8.176 ( -4.052 -0.736 -3.344) 5.305 8.546 ( 0.433 3.399 -0.951) 3.556 8.982 ( 9.488 7.742 -2.980) 12.603 9.697 ( 9.217 -1.449 5.064) 10.616 ======================= Grid point 565 (112/126) ======================= q-point: (-0.38 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.242 ( -8.358 1.807 3.210) 9.133 2.317 ( -2.337 0.683 4.041) 4.718 2.621 ( -9.766 -4.688 -5.173) 12.005 3.493 ( -11.079 6.776 -0.309) 12.990 4.651 ( -11.989 -6.125 -0.954) 13.497 5.448 ( -16.928 -1.405 -1.317) 17.037 5.765 ( -28.767 -16.882 4.829) 33.703 6.472 ( -5.646 -3.127 0.714) 6.494 6.655 ( 4.618 -0.262 -1.899) 5.000 7.902 ( 3.050 -0.059 -1.666) 3.476 8.075 ( -0.335 -3.236 -1.197) 3.467 8.154 ( 4.816 4.547 1.389) 6.768 8.598 ( 1.543 2.936 -1.094) 3.493 9.264 ( 10.967 7.820 -6.372) 14.901 9.880 ( 11.677 -0.565 7.858) 14.086 ======================= Grid point 566 (113/126) ======================= q-point: (-0.31 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.093 ( -9.953 1.134 6.422) 11.899 2.216 ( -9.226 -1.996 9.987) 13.742 2.470 ( -1.659 -1.476 -10.724) 10.951 3.341 ( -12.221 4.114 -0.499) 12.904 4.380 ( -12.107 -5.073 -1.338) 13.195 5.016 ( -29.568 -14.773 1.473) 33.086 5.156 ( -19.953 -2.487 -0.125) 20.108 6.157 ( -20.140 -7.163 1.945) 21.464 6.795 ( 7.401 1.200 -3.500) 8.274 7.995 ( 6.378 2.632 -1.994) 7.182 8.102 ( 6.044 -1.717 0.453) 6.299 8.300 ( 6.119 3.872 0.807) 7.286 8.653 ( 1.653 1.870 -0.730) 2.601 9.471 ( 4.771 3.605 -5.615) 8.203 10.085 ( 11.386 0.882 7.720) 13.785 ======================= Grid point 567 (114/126) ======================= q-point: (-0.23 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.924 ( -9.676 0.606 10.941) 14.619 2.021 ( -9.186 -1.311 8.050) 12.284 2.498 ( 3.874 0.910 -6.929) 7.991 3.155 ( -11.789 1.704 -1.923) 12.065 4.117 ( -14.037 -3.806 1.616) 14.633 4.338 ( -28.856 -8.588 -1.039) 30.125 4.843 ( -14.107 -2.330 -1.533) 14.380 5.676 ( -25.898 -5.121 0.504) 26.405 6.935 ( 8.013 0.866 -3.005) 8.602 8.145 ( 6.969 1.218 0.069) 7.075 8.258 ( 12.198 0.668 -0.395) 12.223 8.436 ( 5.596 2.012 0.291) 5.954 8.692 ( 1.264 0.785 -0.331) 1.524 9.485 ( -4.863 -1.087 -2.717) 5.675 10.300 ( 10.707 2.713 4.963) 12.109 ======================= Grid point 572 (115/126) ======================= q-point: ( 0.15 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.145 ( 8.448 8.002 4.483) 12.470 2.192 ( 5.610 9.772 6.089) 12.808 2.453 ( -0.595 -0.752 -10.023) 10.069 3.411 ( 7.994 12.478 -0.460) 14.826 4.318 ( 5.578 11.022 -0.127) 12.354 4.842 ( 15.625 26.891 0.498) 31.105 5.133 ( 9.646 17.906 0.326) 20.341 6.085 ( 11.557 18.440 0.925) 21.782 6.799 ( -4.534 -6.419 -2.569) 8.268 8.020 ( -5.157 -4.986 1.056) 7.250 8.074 ( -3.102 -7.277 -0.636) 7.936 8.347 ( -2.618 -5.300 -0.094) 5.912 8.671 ( -0.993 -1.098 -0.128) 1.486 9.489 ( -3.523 -1.083 -0.570) 3.729 10.116 ( -4.132 -12.710 2.511) 13.598 ======================= Grid point 573 (116/126) ======================= q-point: ( 0.23 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.328 ( 3.538 8.247 0.016) 8.974 2.353 ( 2.181 1.523 3.149) 4.122 2.539 ( 7.873 8.018 -8.292) 13.965 3.662 ( 3.277 16.072 -0.434) 16.408 4.546 ( 8.044 10.223 0.520) 13.018 5.366 ( 14.788 18.736 0.615) 23.877 5.568 ( 18.591 19.966 -0.846) 27.295 6.425 ( 9.526 9.826 -0.086) 13.686 6.632 ( -5.852 -8.111 -1.058) 10.057 7.887 ( -4.458 -3.124 1.679) 5.697 8.005 ( 0.304 -2.834 0.653) 2.924 8.240 ( -3.716 -3.752 -0.486) 5.303 8.636 ( -2.207 0.097 0.236) 2.222 9.342 ( -10.035 -3.279 1.813) 10.712 9.905 ( -3.303 -15.331 -0.293) 15.685 ======================= Grid point 574 (117/126) ======================= q-point: ( 0.31 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.368 ( -0.324 1.110 -0.651) 1.327 2.454 ( 0.638 8.387 -0.451) 8.423 2.766 ( 7.590 5.722 -4.351) 10.454 3.841 ( -3.022 18.238 -0.875) 18.508 4.807 ( 9.488 9.654 0.391) 13.542 5.741 ( 7.743 16.649 1.543) 18.426 6.125 ( 22.565 10.232 -3.836) 25.072 6.406 ( -6.682 -7.410 -0.465) 9.989 6.643 ( 6.192 2.134 -0.080) 6.550 7.804 ( -0.987 -3.775 1.369) 4.135 7.964 ( -1.769 -6.190 2.859) 7.044 8.190 ( -0.633 3.692 0.414) 3.769 8.602 ( -2.634 1.857 0.058) 3.223 9.106 ( -11.755 -2.417 1.899) 12.150 9.695 ( -2.453 -15.201 -1.129) 15.439 ======================= Grid point 575 (118/126) ======================= q-point: ( 0.38 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.372 ( -0.882 1.665 -0.530) 1.957 2.518 ( -2.793 7.754 -0.495) 8.257 2.895 ( 2.578 1.479 -2.582) 3.937 3.926 ( -8.438 18.264 -0.827) 20.136 5.035 ( 4.546 7.040 -0.138) 8.382 5.976 ( 3.041 11.081 1.214) 11.554 6.147 ( -6.539 -6.543 -0.990) 9.304 6.592 ( 14.377 1.519 -2.041) 14.600 6.711 ( 0.631 -1.630 -0.004) 1.748 7.778 ( 2.999 -5.242 0.494) 6.059 7.849 ( -0.322 -7.736 1.681) 7.923 8.246 ( -0.526 6.158 2.420) 6.637 8.585 ( -2.123 3.301 -0.938) 4.035 8.934 ( -6.033 1.394 0.697) 6.231 9.532 ( 0.315 -11.308 0.151) 11.314 ======================= Grid point 576 (119/126) ======================= q-point: (-0.54 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.368 ( -1.403 1.564 -0.223) 2.113 2.512 ( -6.057 6.369 0.150) 8.790 2.887 ( -3.300 -1.644 -1.812) 4.108 3.919 ( -12.197 16.185 -0.119) 20.266 5.039 ( -8.074 -0.279 -0.437) 8.090 5.994 ( -10.883 3.401 -0.587) 11.417 6.129 ( 8.575 1.370 0.782) 8.719 6.556 ( -10.224 -10.913 1.538) 15.033 6.717 ( 0.506 -1.869 -0.552) 2.013 7.770 ( 3.462 -4.510 1.036) 5.779 7.885 ( 8.488 -3.424 -1.712) 9.311 8.264 ( -3.634 2.972 0.823) 4.766 8.591 ( -1.203 3.427 -1.629) 3.980 8.944 ( 3.137 6.658 -0.333) 7.368 9.506 ( 7.206 -6.608 2.777) 10.163 ======================= Grid point 577 (120/126) ======================= q-point: (-0.46 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.354 ( -1.872 1.241 0.533) 2.308 2.438 ( -8.417 4.507 1.264) 9.631 2.751 ( -8.859 -3.196 -2.836) 9.835 3.825 ( -14.609 11.955 0.711) 18.890 4.817 ( -12.697 -3.552 -0.564) 13.196 5.768 ( -17.780 1.264 -1.142) 17.861 6.051 ( -19.654 -11.775 3.490) 23.175 6.414 ( 8.361 1.413 -1.210) 8.565 6.644 ( -4.408 -4.076 -0.189) 6.006 7.819 ( 5.065 -1.469 -0.280) 5.281 8.001 ( 6.349 -2.731 -0.801) 6.958 8.188 ( -4.757 1.665 0.715) 5.091 8.613 ( 0.125 2.659 -1.117) 2.886 9.159 ( 10.092 8.622 -3.752) 13.794 9.631 ( 12.703 -4.514 5.611) 14.602 ======================= Grid point 578 (121/126) ======================= q-point: (-0.38 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.298 ( -9.062 3.068 2.494) 9.886 2.336 ( -4.771 0.936 4.452) 6.592 2.542 ( -9.544 -2.691 -7.717) 12.565 3.649 ( -15.601 6.182 0.834) 16.802 4.557 ( -12.645 -2.755 -0.552) 12.953 5.381 ( -24.268 -5.582 -0.848) 24.917 5.543 ( -25.049 -2.797 1.633) 25.258 6.408 ( -12.863 -1.835 1.404) 13.068 6.650 ( 9.456 -0.545 -2.531) 9.804 7.910 ( 5.787 0.333 -0.543) 5.822 8.011 ( 0.923 -2.492 0.047) 2.658 8.230 ( 5.159 2.374 0.550) 5.706 8.644 ( 1.053 1.140 -0.585) 1.659 9.392 ( 8.048 3.058 -3.716) 9.377 9.851 ( 14.752 -0.535 5.521) 15.760 ======================= Grid point 586 (122/126) ======================= q-point: ( 0.23 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.372 ( 1.100 1.073 0.227) 1.554 2.497 ( 4.819 7.642 0.737) 9.064 2.715 ( 5.216 8.142 -4.016) 10.471 3.976 ( 8.693 13.912 0.936) 16.431 4.776 ( 6.687 12.298 -0.115) 13.999 5.746 ( 8.950 17.021 -0.257) 19.233 5.954 ( 12.421 17.716 -0.537) 21.643 6.445 ( -5.439 -9.345 -0.947) 10.854 6.582 ( 3.135 5.775 -0.167) 6.574 7.802 ( -3.265 -4.773 0.266) 5.789 7.955 ( -3.825 -4.525 1.220) 6.050 8.212 ( 1.582 2.319 0.743) 2.904 8.639 ( -0.229 0.186 -0.725) 0.782 9.250 ( -6.219 -6.008 -0.654) 8.672 9.587 ( -5.318 -14.509 2.264) 15.618 ======================= Grid point 587 (123/126) ======================= q-point: ( 0.31 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.396 ( 0.118 1.487 -0.212) 1.506 2.628 ( 0.553 8.166 0.029) 8.185 2.853 ( 3.797 2.529 -2.356) 5.135 4.209 ( -0.478 16.586 0.650) 16.606 5.034 ( 7.043 12.715 -0.145) 14.536 5.930 ( 1.012 -4.458 -0.074) 4.572 6.270 ( 1.553 9.384 -1.904) 9.701 6.383 ( 9.002 6.036 -0.368) 10.844 6.667 ( 2.665 -0.013 -0.415) 2.697 7.708 ( -1.231 -5.350 0.120) 5.491 7.798 ( -4.101 -9.103 1.783) 10.142 8.292 ( 1.599 5.014 2.248) 5.723 8.641 ( -0.783 1.821 -1.583) 2.536 9.077 ( -8.149 -0.407 0.982) 8.218 9.396 ( -0.019 -13.082 0.636) 13.098 ======================= Grid point 588 (124/126) ======================= q-point: ( 0.38 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.405 ( -0.839 1.359 -0.109) 1.601 2.675 ( -4.145 7.091 -0.142) 8.215 2.897 ( 0.514 -1.279 -1.370) 1.944 4.288 ( -9.092 15.345 0.820) 17.855 5.196 ( -4.697 8.425 -0.438) 9.656 5.850 ( 6.764 -11.785 -0.258) 13.591 6.331 ( -7.582 12.631 -0.394) 14.737 6.568 ( 1.026 -3.407 -0.697) 3.626 6.669 ( 1.490 -1.895 -0.099) 2.412 7.664 ( 2.293 -5.106 0.391) 5.611 7.709 ( 4.828 -5.611 -0.120) 7.404 8.339 ( -1.249 2.755 2.663) 4.030 8.645 ( -1.217 2.232 -2.383) 3.484 9.000 ( -2.425 4.875 0.890) 5.517 9.321 ( 4.419 -9.053 1.492) 10.184 ======================= Grid point 590 (125/126) ======================= q-point: (-0.54 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.394 ( -1.520 0.803 -0.047) 1.720 2.626 ( -7.557 3.839 0.253) 8.480 2.848 ( -4.364 -1.614 -1.858) 5.010 4.204 ( -14.430 9.141 1.221) 17.125 5.037 ( -14.400 0.041 -0.482) 14.408 5.933 ( 4.182 -3.645 -0.399) 5.562 6.248 ( -11.556 3.707 0.292) 12.140 6.386 ( -8.342 -3.102 -0.622) 8.922 6.667 ( -1.409 -2.401 -0.474) 2.824 7.706 ( 5.721 -1.522 0.320) 5.929 7.818 ( 10.198 -2.654 -0.247) 10.540 8.297 ( -5.147 0.602 1.851) 5.502 8.643 ( -1.002 1.377 -1.828) 2.499 9.095 ( 5.619 6.249 -0.870) 8.448 9.372 ( 10.002 -5.275 3.156) 11.740 ======================= Grid point 601 (126/126) ======================= q-point: ( 0.31 0.31 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.420 ( 0.399 0.669 0.011) 0.779 2.770 ( 2.951 5.162 -0.193) 5.949 2.865 ( -0.587 -1.187 -1.001) 1.660 4.464 ( 4.135 7.033 1.538) 8.302 5.316 ( 7.888 13.848 -0.403) 15.942 5.691 ( -7.960 -13.935 -0.401) 16.053 6.479 ( 5.265 7.506 -1.079) 9.231 6.530 ( 2.826 6.228 -0.412) 6.851 6.634 ( -1.747 -3.099 -0.464) 3.588 7.609 ( -1.426 -3.113 0.249) 3.434 7.639 ( -3.706 -5.319 0.058) 6.483 8.364 ( 0.916 1.729 2.938) 3.530 8.669 ( 0.426 0.756 -2.685) 2.821 9.087 ( 0.298 1.178 1.005) 1.577 9.196 ( -2.928 -5.922 1.634) 6.805 =================== 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 3/17745 10.0 1612.814 1612.814 1322.355 -0.000 0.000 -0.000 3/17745 20.0 404.300 404.300 594.088 0.000 -0.000 -0.000 3/17745 30.0 168.051 168.051 267.880 0.000 -0.000 -0.000 3/17745 40.0 92.298 92.298 143.486 0.000 -0.000 -0.000 3/17745 50.0 59.684 59.684 85.803 0.000 -0.000 -0.000 3/17745 60.0 42.750 42.750 56.118 0.000 -0.000 -0.000 3/17745 70.0 32.841 32.841 39.671 0.000 -0.000 -0.000 3/17745 80.0 26.532 26.532 29.860 0.000 -0.000 -0.000 3/17745 90.0 22.243 22.243 23.597 0.000 -0.000 -0.000 3/17745 100.0 19.170 19.170 19.362 0.000 -0.000 -0.000 3/17745 110.0 16.871 16.871 16.356 0.000 -0.000 -0.000 3/17745 120.0 15.090 15.090 14.135 0.000 -0.000 -0.000 3/17745 130.0 13.670 13.670 12.439 0.000 -0.000 -0.000 3/17745 140.0 12.509 12.509 11.107 0.000 -0.000 -0.000 3/17745 150.0 11.543 11.543 10.037 0.000 -0.000 -0.000 3/17745 160.0 10.724 10.724 9.158 0.000 -0.000 -0.000 3/17745 170.0 10.020 10.020 8.426 0.000 -0.000 -0.000 3/17745 180.0 9.408 9.408 7.805 0.000 -0.000 -0.000 3/17745 190.0 8.870 8.870 7.273 0.000 -0.000 -0.000 3/17745 200.0 8.394 8.394 6.812 0.000 -0.000 -0.000 3/17745 210.0 7.969 7.969 6.408 0.000 -0.000 -0.000 3/17745 220.0 7.586 7.586 6.052 0.000 -0.000 -0.000 3/17745 230.0 7.240 7.240 5.734 0.000 -0.000 -0.000 3/17745 240.0 6.925 6.925 5.450 0.000 -0.000 -0.000 3/17745 250.0 6.638 6.638 5.194 0.000 -0.000 -0.000 3/17745 260.0 6.374 6.374 4.962 0.000 -0.000 -0.000 3/17745 270.0 6.131 6.131 4.750 0.000 -0.000 -0.000 3/17745 280.0 5.906 5.906 4.557 0.000 -0.000 -0.000 3/17745 290.0 5.698 5.698 4.379 0.000 -0.000 -0.000 3/17745 300.0 5.504 5.504 4.215 0.000 -0.000 -0.000 3/17745 310.0 5.323 5.323 4.064 0.000 -0.000 -0.000 3/17745 320.0 5.154 5.154 3.923 0.000 -0.000 -0.000 3/17745 330.0 4.996 4.996 3.792 0.000 -0.000 -0.000 3/17745 340.0 4.847 4.847 3.670 0.000 -0.000 -0.000 3/17745 350.0 4.707 4.707 3.556 0.000 -0.000 -0.000 3/17745 360.0 4.575 4.575 3.449 0.000 -0.000 -0.000 3/17745 370.0 4.450 4.450 3.348 0.000 -0.000 -0.000 3/17745 380.0 4.332 4.332 3.253 0.000 -0.000 -0.000 3/17745 390.0 4.221 4.221 3.164 0.000 -0.000 -0.000 3/17745 400.0 4.115 4.115 3.080 0.000 -0.000 -0.000 3/17745 410.0 4.014 4.014 3.000 0.000 -0.000 -0.000 3/17745 420.0 3.918 3.918 2.924 0.000 -0.000 -0.000 3/17745 430.0 3.826 3.826 2.852 0.000 -0.000 -0.000 3/17745 440.0 3.739 3.739 2.783 0.000 -0.000 -0.000 3/17745 450.0 3.656 3.656 2.718 0.000 -0.000 -0.000 3/17745 460.0 3.576 3.576 2.656 0.000 -0.000 -0.000 3/17745 470.0 3.500 3.500 2.597 0.000 -0.000 -0.000 3/17745 480.0 3.427 3.427 2.540 0.000 -0.000 -0.000 3/17745 490.0 3.357 3.357 2.486 0.000 -0.000 -0.000 3/17745 500.0 3.290 3.290 2.434 0.000 -0.000 -0.000 3/17745 510.0 3.225 3.225 2.385 0.000 -0.000 -0.000 3/17745 520.0 3.163 3.163 2.337 0.000 -0.000 -0.000 3/17745 530.0 3.104 3.104 2.291 0.000 -0.000 -0.000 3/17745 540.0 3.046 3.046 2.247 0.000 -0.000 -0.000 3/17745 550.0 2.991 2.991 2.205 0.000 -0.000 -0.000 3/17745 560.0 2.937 2.937 2.164 0.000 -0.000 -0.000 3/17745 570.0 2.886 2.886 2.125 0.000 -0.000 -0.000 3/17745 580.0 2.836 2.836 2.087 0.000 -0.000 -0.000 3/17745 590.0 2.788 2.788 2.051 0.000 -0.000 -0.000 3/17745 600.0 2.742 2.742 2.016 0.000 -0.000 -0.000 3/17745 610.0 2.697 2.697 1.982 0.000 -0.000 -0.000 3/17745 620.0 2.654 2.654 1.949 0.000 -0.000 -0.000 3/17745 630.0 2.612 2.612 1.917 0.000 -0.000 -0.000 3/17745 640.0 2.571 2.571 1.886 0.000 -0.000 -0.000 3/17745 650.0 2.531 2.531 1.857 0.000 -0.000 -0.000 3/17745 660.0 2.493 2.493 1.828 0.000 -0.000 -0.000 3/17745 670.0 2.456 2.456 1.800 0.000 -0.000 -0.000 3/17745 680.0 2.420 2.420 1.773 0.000 -0.000 -0.000 3/17745 690.0 2.385 2.385 1.747 0.000 -0.000 -0.000 3/17745 700.0 2.351 2.351 1.721 0.000 -0.000 -0.000 3/17745 710.0 2.318 2.318 1.696 0.000 -0.000 -0.000 3/17745 720.0 2.286 2.286 1.672 0.000 -0.000 -0.000 3/17745 730.0 2.255 2.255 1.649 0.000 -0.000 -0.000 3/17745 740.0 2.224 2.224 1.626 0.000 -0.000 -0.000 3/17745 750.0 2.195 2.195 1.604 0.000 -0.000 -0.000 3/17745 760.0 2.166 2.166 1.583 0.000 -0.000 -0.000 3/17745 770.0 2.138 2.138 1.562 0.000 -0.000 -0.000 3/17745 780.0 2.111 2.111 1.541 0.000 -0.000 -0.000 3/17745 790.0 2.084 2.084 1.522 0.000 -0.000 -0.000 3/17745 800.0 2.058 2.058 1.502 0.000 -0.000 -0.000 3/17745 810.0 2.033 2.033 1.484 0.000 -0.000 -0.000 3/17745 820.0 2.008 2.008 1.465 0.000 -0.000 -0.000 3/17745 830.0 1.984 1.984 1.447 0.000 -0.000 -0.000 3/17745 840.0 1.960 1.960 1.430 0.000 -0.000 -0.000 3/17745 850.0 1.937 1.937 1.413 0.000 -0.000 -0.000 3/17745 860.0 1.915 1.915 1.396 0.000 -0.000 -0.000 3/17745 870.0 1.893 1.893 1.380 0.000 -0.000 -0.000 3/17745 880.0 1.872 1.872 1.364 0.000 -0.000 -0.000 3/17745 890.0 1.851 1.851 1.348 0.000 -0.000 -0.000 3/17745 900.0 1.830 1.830 1.333 0.000 -0.000 -0.000 3/17745 910.0 1.810 1.810 1.318 0.000 -0.000 -0.000 3/17745 920.0 1.791 1.791 1.304 0.000 -0.000 -0.000 3/17745 930.0 1.771 1.771 1.290 0.000 -0.000 -0.000 3/17745 940.0 1.753 1.753 1.276 0.000 -0.000 -0.000 3/17745 950.0 1.734 1.734 1.262 0.000 -0.000 -0.000 3/17745 960.0 1.716 1.716 1.249 0.000 -0.000 -0.000 3/17745 970.0 1.699 1.699 1.236 0.000 -0.000 -0.000 3/17745 980.0 1.681 1.681 1.223 0.000 -0.000 -0.000 3/17745 990.0 1.664 1.664 1.211 0.000 -0.000 -0.000 3/17745 1000.0 1.648 1.648 1.199 0.000 -0.000 -0.000 3/17745 Thermal conductivity related properties were written into "kappa-m13137.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:51:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|