----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:51:04]------------------------- 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 4.471599980761241 0.000000000000000 0.000000000000000 b -2.235799990380621 3.872519178901241 0.000000000000000 c 0.000000000000000 0.000000000000000 7.671435230000000 Atomic positions (fractional): *1 Mg 0.66666666666667 0.33333333333333 0.37613967908332 24.305 2 Mg 0.33333333333333 0.66666666666667 0.62386032091668 24.305 *3 As 0.66666666666667 0.33333333333333 0.72881627278633 74.922 4 As 0.33333333333333 0.66666666666667 0.27118372721367 74.922 *5 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.471599980761241 0.000000000000000 0.000000000000000 b -2.235799990380621 3.872519178901241 0.000000000000000 c 0.000000000000000 0.000000000000000 7.671435230000000 Atomic positions (fractional): *1 Mg 0.66666666666667 0.33333333333333 0.37613967908332 24.305 > 1 2 Mg 0.33333333333333 0.66666666666667 0.62386032091668 24.305 > 2 *3 As 0.66666666666667 0.33333333333333 0.72881627278633 74.922 > 3 4 As 0.33333333333333 0.66666666666667 0.27118372721367 74.922 > 4 *5 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.414799942283725 0.000000000000000 0.000000000000000 b -6.707399971141863 11.617557536703723 0.000000000000000 c 0.000000000000000 0.000000000000000 15.342870460000000 Atomic positions (fractional): *1 Mg 0.22222222222222 0.11111111111111 0.18806983954166 24.305 > 1 2 Mg 0.55555555555556 0.11111111111111 0.18806983954166 24.305 > 1 3 Mg 0.88888888888889 0.11111111111111 0.18806983954166 24.305 > 1 4 Mg 0.22222222222222 0.44444444444444 0.18806983954166 24.305 > 1 5 Mg 0.55555555555556 0.44444444444444 0.18806983954166 24.305 > 1 6 Mg 0.88888888888889 0.44444444444444 0.18806983954166 24.305 > 1 7 Mg 0.22222222222222 0.77777777777778 0.18806983954166 24.305 > 1 8 Mg 0.55555555555556 0.77777777777778 0.18806983954166 24.305 > 1 9 Mg 0.88888888888889 0.77777777777778 0.18806983954166 24.305 > 1 10 Mg 0.22222222222222 0.11111111111111 0.68806983954166 24.305 > 1 11 Mg 0.55555555555556 0.11111111111111 0.68806983954166 24.305 > 1 12 Mg 0.88888888888889 0.11111111111111 0.68806983954166 24.305 > 1 13 Mg 0.22222222222222 0.44444444444444 0.68806983954166 24.305 > 1 14 Mg 0.55555555555556 0.44444444444444 0.68806983954166 24.305 > 1 15 Mg 0.88888888888889 0.44444444444444 0.68806983954166 24.305 > 1 16 Mg 0.22222222222222 0.77777777777778 0.68806983954166 24.305 > 1 17 Mg 0.55555555555556 0.77777777777778 0.68806983954166 24.305 > 1 18 Mg 0.88888888888889 0.77777777777778 0.68806983954166 24.305 > 1 19 Mg 0.11111111111111 0.22222222222222 0.31193016045834 24.305 > 2 20 Mg 0.44444444444444 0.22222222222222 0.31193016045834 24.305 > 2 21 Mg 0.77777777777778 0.22222222222222 0.31193016045834 24.305 > 2 22 Mg 0.11111111111111 0.55555555555556 0.31193016045834 24.305 > 2 23 Mg 0.44444444444444 0.55555555555556 0.31193016045834 24.305 > 2 24 Mg 0.77777777777778 0.55555555555556 0.31193016045834 24.305 > 2 25 Mg 0.11111111111111 0.88888888888889 0.31193016045834 24.305 > 2 26 Mg 0.44444444444444 0.88888888888889 0.31193016045834 24.305 > 2 27 Mg 0.77777777777778 0.88888888888889 0.31193016045834 24.305 > 2 28 Mg 0.11111111111111 0.22222222222222 0.81193016045834 24.305 > 2 29 Mg 0.44444444444444 0.22222222222222 0.81193016045834 24.305 > 2 30 Mg 0.77777777777778 0.22222222222222 0.81193016045834 24.305 > 2 31 Mg 0.11111111111111 0.55555555555556 0.81193016045834 24.305 > 2 32 Mg 0.44444444444444 0.55555555555556 0.81193016045834 24.305 > 2 33 Mg 0.77777777777778 0.55555555555556 0.81193016045834 24.305 > 2 34 Mg 0.11111111111111 0.88888888888889 0.81193016045834 24.305 > 2 35 Mg 0.44444444444444 0.88888888888889 0.81193016045834 24.305 > 2 36 Mg 0.77777777777778 0.88888888888889 0.81193016045834 24.305 > 2 *37 As 0.22222222222222 0.11111111111111 0.36440813639317 74.922 > 3 38 As 0.55555555555556 0.11111111111111 0.36440813639317 74.922 > 3 39 As 0.88888888888889 0.11111111111111 0.36440813639317 74.922 > 3 40 As 0.22222222222222 0.44444444444444 0.36440813639317 74.922 > 3 41 As 0.55555555555556 0.44444444444444 0.36440813639317 74.922 > 3 42 As 0.88888888888889 0.44444444444444 0.36440813639317 74.922 > 3 43 As 0.22222222222222 0.77777777777778 0.36440813639317 74.922 > 3 44 As 0.55555555555556 0.77777777777778 0.36440813639317 74.922 > 3 45 As 0.88888888888889 0.77777777777778 0.36440813639317 74.922 > 3 46 As 0.22222222222222 0.11111111111111 0.86440813639317 74.922 > 3 47 As 0.55555555555556 0.11111111111111 0.86440813639317 74.922 > 3 48 As 0.88888888888889 0.11111111111111 0.86440813639317 74.922 > 3 49 As 0.22222222222222 0.44444444444444 0.86440813639317 74.922 > 3 50 As 0.55555555555556 0.44444444444444 0.86440813639317 74.922 > 3 51 As 0.88888888888889 0.44444444444444 0.86440813639317 74.922 > 3 52 As 0.22222222222222 0.77777777777778 0.86440813639317 74.922 > 3 53 As 0.55555555555556 0.77777777777778 0.86440813639317 74.922 > 3 54 As 0.88888888888889 0.77777777777778 0.86440813639317 74.922 > 3 55 As 0.11111111111111 0.22222222222222 0.13559186360683 74.922 > 4 56 As 0.44444444444444 0.22222222222222 0.13559186360683 74.922 > 4 57 As 0.77777777777778 0.22222222222222 0.13559186360683 74.922 > 4 58 As 0.11111111111111 0.55555555555556 0.13559186360683 74.922 > 4 59 As 0.44444444444444 0.55555555555556 0.13559186360683 74.922 > 4 60 As 0.77777777777778 0.55555555555556 0.13559186360683 74.922 > 4 61 As 0.11111111111111 0.88888888888889 0.13559186360683 74.922 > 4 62 As 0.44444444444444 0.88888888888889 0.13559186360683 74.922 > 4 63 As 0.77777777777778 0.88888888888889 0.13559186360683 74.922 > 4 64 As 0.11111111111111 0.22222222222222 0.63559186360683 74.922 > 4 65 As 0.44444444444444 0.22222222222222 0.63559186360683 74.922 > 4 66 As 0.77777777777778 0.22222222222222 0.63559186360683 74.922 > 4 67 As 0.11111111111111 0.55555555555556 0.63559186360683 74.922 > 4 68 As 0.44444444444444 0.55555555555556 0.63559186360683 74.922 > 4 69 As 0.77777777777778 0.55555555555556 0.63559186360683 74.922 > 4 70 As 0.11111111111111 0.88888888888889 0.63559186360683 74.922 > 4 71 As 0.44444444444444 0.88888888888889 0.63559186360683 74.922 > 4 72 As 0.77777777777778 0.88888888888889 0.63559186360683 74.922 > 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 ---------------------------- 11.6390781 0.0000000 0.0000000 0.0000000 11.6390781 0.0000000 0.0000000 0.0000000 10.5173822 -------------------------- Born effective charges -------------------------- 1 Mg 1.8685885 0.0000000 0.0000000 0.0000000 1.8685885 0.0000000 0.0000000 0.0000000 1.6515837 2 Mg 1.8685885 0.0000000 0.0000000 0.0000000 1.8685885 0.0000000 0.0000000 0.0000000 1.6515837 3 As -3.2649638 -0.0000000 0.0000000 0.0000000 -3.2649638 0.0000000 0.0000000 0.0000000 -3.3160182 4 As -3.2649638 -0.0000000 0.0000000 0.0000000 -3.2649638 0.0000000 0.0000000 0.0000000 -3.3160182 5 Ba 2.7927506 0.0000000 0.0000000 0.0000000 2.7927506 0.0000000 0.0000000 0.0000000 3.3288691 ---------------------------------------------------------------------------- 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: 198 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: 0.105 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.111 --------------------------------- 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: 198 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 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:51:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:51:07]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.471599980761241 0.000000000000000 0.000000000000000 b -2.235799990380621 3.872519178901241 0.000000000000000 c 0.000000000000000 0.000000000000000 7.671435230000000 Atomic positions (fractional): 1 Mg 0.66666666666667 0.33333333333333 0.37613967908332 24.305 2 Mg 0.33333333333333 0.66666666666667 0.62386032091668 24.305 3 As 0.66666666666667 0.33333333333333 0.72881627278633 74.922 4 As 0.33333333333333 0.66666666666667 0.27118372721367 74.922 5 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.414799942283725 0.000000000000000 0.000000000000000 b -6.707399971141863 11.617557536703723 0.000000000000000 c 0.000000000000000 0.000000000000000 15.342870460000000 Atomic positions (fractional): 1 Mg 0.22222222222222 0.11111111111111 0.18806983954166 24.305 > 1 2 Mg 0.55555555555556 0.11111111111111 0.18806983954166 24.305 > 1 3 Mg 0.88888888888889 0.11111111111111 0.18806983954166 24.305 > 1 4 Mg 0.22222222222222 0.44444444444444 0.18806983954166 24.305 > 1 5 Mg 0.55555555555556 0.44444444444444 0.18806983954166 24.305 > 1 6 Mg 0.88888888888889 0.44444444444444 0.18806983954166 24.305 > 1 7 Mg 0.22222222222222 0.77777777777778 0.18806983954166 24.305 > 1 8 Mg 0.55555555555556 0.77777777777778 0.18806983954166 24.305 > 1 9 Mg 0.88888888888889 0.77777777777778 0.18806983954166 24.305 > 1 10 Mg 0.22222222222222 0.11111111111111 0.68806983954166 24.305 > 1 11 Mg 0.55555555555556 0.11111111111111 0.68806983954166 24.305 > 1 12 Mg 0.88888888888889 0.11111111111111 0.68806983954166 24.305 > 1 13 Mg 0.22222222222222 0.44444444444444 0.68806983954166 24.305 > 1 14 Mg 0.55555555555556 0.44444444444444 0.68806983954166 24.305 > 1 15 Mg 0.88888888888889 0.44444444444444 0.68806983954166 24.305 > 1 16 Mg 0.22222222222222 0.77777777777778 0.68806983954166 24.305 > 1 17 Mg 0.55555555555556 0.77777777777778 0.68806983954166 24.305 > 1 18 Mg 0.88888888888889 0.77777777777778 0.68806983954166 24.305 > 1 19 Mg 0.11111111111111 0.22222222222222 0.31193016045834 24.305 > 19 20 Mg 0.44444444444444 0.22222222222222 0.31193016045834 24.305 > 19 21 Mg 0.77777777777778 0.22222222222222 0.31193016045834 24.305 > 19 22 Mg 0.11111111111111 0.55555555555556 0.31193016045834 24.305 > 19 23 Mg 0.44444444444444 0.55555555555556 0.31193016045834 24.305 > 19 24 Mg 0.77777777777778 0.55555555555556 0.31193016045834 24.305 > 19 25 Mg 0.11111111111111 0.88888888888889 0.31193016045834 24.305 > 19 26 Mg 0.44444444444444 0.88888888888889 0.31193016045834 24.305 > 19 27 Mg 0.77777777777778 0.88888888888889 0.31193016045834 24.305 > 19 28 Mg 0.11111111111111 0.22222222222222 0.81193016045834 24.305 > 19 29 Mg 0.44444444444444 0.22222222222222 0.81193016045834 24.305 > 19 30 Mg 0.77777777777778 0.22222222222222 0.81193016045834 24.305 > 19 31 Mg 0.11111111111111 0.55555555555556 0.81193016045834 24.305 > 19 32 Mg 0.44444444444444 0.55555555555556 0.81193016045834 24.305 > 19 33 Mg 0.77777777777778 0.55555555555556 0.81193016045834 24.305 > 19 34 Mg 0.11111111111111 0.88888888888889 0.81193016045834 24.305 > 19 35 Mg 0.44444444444444 0.88888888888889 0.81193016045834 24.305 > 19 36 Mg 0.77777777777778 0.88888888888889 0.81193016045834 24.305 > 19 37 As 0.22222222222222 0.11111111111111 0.36440813639317 74.922 > 37 38 As 0.55555555555556 0.11111111111111 0.36440813639317 74.922 > 37 39 As 0.88888888888889 0.11111111111111 0.36440813639317 74.922 > 37 40 As 0.22222222222222 0.44444444444444 0.36440813639317 74.922 > 37 41 As 0.55555555555556 0.44444444444444 0.36440813639317 74.922 > 37 42 As 0.88888888888889 0.44444444444444 0.36440813639317 74.922 > 37 43 As 0.22222222222222 0.77777777777778 0.36440813639317 74.922 > 37 44 As 0.55555555555556 0.77777777777778 0.36440813639317 74.922 > 37 45 As 0.88888888888889 0.77777777777778 0.36440813639317 74.922 > 37 46 As 0.22222222222222 0.11111111111111 0.86440813639317 74.922 > 37 47 As 0.55555555555556 0.11111111111111 0.86440813639317 74.922 > 37 48 As 0.88888888888889 0.11111111111111 0.86440813639317 74.922 > 37 49 As 0.22222222222222 0.44444444444444 0.86440813639317 74.922 > 37 50 As 0.55555555555556 0.44444444444444 0.86440813639317 74.922 > 37 51 As 0.88888888888889 0.44444444444444 0.86440813639317 74.922 > 37 52 As 0.22222222222222 0.77777777777778 0.86440813639317 74.922 > 37 53 As 0.55555555555556 0.77777777777778 0.86440813639317 74.922 > 37 54 As 0.88888888888889 0.77777777777778 0.86440813639317 74.922 > 37 55 As 0.11111111111111 0.22222222222222 0.13559186360683 74.922 > 55 56 As 0.44444444444444 0.22222222222222 0.13559186360683 74.922 > 55 57 As 0.77777777777778 0.22222222222222 0.13559186360683 74.922 > 55 58 As 0.11111111111111 0.55555555555556 0.13559186360683 74.922 > 55 59 As 0.44444444444444 0.55555555555556 0.13559186360683 74.922 > 55 60 As 0.77777777777778 0.55555555555556 0.13559186360683 74.922 > 55 61 As 0.11111111111111 0.88888888888889 0.13559186360683 74.922 > 55 62 As 0.44444444444444 0.88888888888889 0.13559186360683 74.922 > 55 63 As 0.77777777777778 0.88888888888889 0.13559186360683 74.922 > 55 64 As 0.11111111111111 0.22222222222222 0.63559186360683 74.922 > 55 65 As 0.44444444444444 0.22222222222222 0.63559186360683 74.922 > 55 66 As 0.77777777777778 0.22222222222222 0.63559186360683 74.922 > 55 67 As 0.11111111111111 0.55555555555556 0.63559186360683 74.922 > 55 68 As 0.44444444444444 0.55555555555556 0.63559186360683 74.922 > 55 69 As 0.77777777777778 0.55555555555556 0.63559186360683 74.922 > 55 70 As 0.11111111111111 0.88888888888889 0.63559186360683 74.922 > 55 71 As 0.44444444444444 0.88888888888889 0.63559186360683 74.922 > 55 72 As 0.77777777777778 0.88888888888889 0.63559186360683 74.922 > 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 ---------------------------- 11.6390781 0.0000000 0.0000000 0.0000000 11.6390781 0.0000000 0.0000000 0.0000000 10.5173822 -------------------------- Born effective charges -------------------------- 1 Mg 1.8685885 0.0000000 0.0000000 0.0000000 1.8685885 0.0000000 0.0000000 0.0000000 1.6515837 2 Mg 1.8685885 0.0000000 0.0000000 0.0000000 1.8685885 0.0000000 0.0000000 0.0000000 1.6515837 3 As -3.2649638 -0.0000000 0.0000000 0.0000000 -3.2649638 0.0000000 0.0000000 0.0000000 -3.3160182 4 As -3.2649638 -0.0000000 0.0000000 0.0000000 -3.2649638 0.0000000 0.0000000 0.0000000 -3.3160182 5 Ba 2.7927506 0.0000000 0.0000000 0.0000000 2.7927506 0.0000000 0.0000000 0.0000000 3.3288691 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:51:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:51:11]------------------------- 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 4.471599980761241 0.000000000000000 0.000000000000000 b -2.235799990380621 3.872519178901241 0.000000000000000 c 0.000000000000000 0.000000000000000 7.671435230000000 Atomic positions (fractional): 1 Mg 0.66666666666667 0.33333333333333 0.37613967908332 24.305 2 Mg 0.33333333333333 0.66666666666667 0.62386032091668 24.305 3 As 0.66666666666667 0.33333333333333 0.72881627278633 74.922 4 As 0.33333333333333 0.66666666666667 0.27118372721367 74.922 5 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.414799942283725 0.000000000000000 0.000000000000000 b -6.707399971141863 11.617557536703723 0.000000000000000 c 0.000000000000000 0.000000000000000 15.342870460000000 Atomic positions (fractional): 1 Mg 0.22222222222222 0.11111111111111 0.18806983954166 24.305 > 1 2 Mg 0.55555555555556 0.11111111111111 0.18806983954166 24.305 > 1 3 Mg 0.88888888888889 0.11111111111111 0.18806983954166 24.305 > 1 4 Mg 0.22222222222222 0.44444444444444 0.18806983954166 24.305 > 1 5 Mg 0.55555555555556 0.44444444444444 0.18806983954166 24.305 > 1 6 Mg 0.88888888888889 0.44444444444444 0.18806983954166 24.305 > 1 7 Mg 0.22222222222222 0.77777777777778 0.18806983954166 24.305 > 1 8 Mg 0.55555555555556 0.77777777777778 0.18806983954166 24.305 > 1 9 Mg 0.88888888888889 0.77777777777778 0.18806983954166 24.305 > 1 10 Mg 0.22222222222222 0.11111111111111 0.68806983954166 24.305 > 1 11 Mg 0.55555555555556 0.11111111111111 0.68806983954166 24.305 > 1 12 Mg 0.88888888888889 0.11111111111111 0.68806983954166 24.305 > 1 13 Mg 0.22222222222222 0.44444444444444 0.68806983954166 24.305 > 1 14 Mg 0.55555555555556 0.44444444444444 0.68806983954166 24.305 > 1 15 Mg 0.88888888888889 0.44444444444444 0.68806983954166 24.305 > 1 16 Mg 0.22222222222222 0.77777777777778 0.68806983954166 24.305 > 1 17 Mg 0.55555555555556 0.77777777777778 0.68806983954166 24.305 > 1 18 Mg 0.88888888888889 0.77777777777778 0.68806983954166 24.305 > 1 19 Mg 0.11111111111111 0.22222222222222 0.31193016045834 24.305 > 19 20 Mg 0.44444444444444 0.22222222222222 0.31193016045834 24.305 > 19 21 Mg 0.77777777777778 0.22222222222222 0.31193016045834 24.305 > 19 22 Mg 0.11111111111111 0.55555555555556 0.31193016045834 24.305 > 19 23 Mg 0.44444444444444 0.55555555555556 0.31193016045834 24.305 > 19 24 Mg 0.77777777777778 0.55555555555556 0.31193016045834 24.305 > 19 25 Mg 0.11111111111111 0.88888888888889 0.31193016045834 24.305 > 19 26 Mg 0.44444444444444 0.88888888888889 0.31193016045834 24.305 > 19 27 Mg 0.77777777777778 0.88888888888889 0.31193016045834 24.305 > 19 28 Mg 0.11111111111111 0.22222222222222 0.81193016045834 24.305 > 19 29 Mg 0.44444444444444 0.22222222222222 0.81193016045834 24.305 > 19 30 Mg 0.77777777777778 0.22222222222222 0.81193016045834 24.305 > 19 31 Mg 0.11111111111111 0.55555555555556 0.81193016045834 24.305 > 19 32 Mg 0.44444444444444 0.55555555555556 0.81193016045834 24.305 > 19 33 Mg 0.77777777777778 0.55555555555556 0.81193016045834 24.305 > 19 34 Mg 0.11111111111111 0.88888888888889 0.81193016045834 24.305 > 19 35 Mg 0.44444444444444 0.88888888888889 0.81193016045834 24.305 > 19 36 Mg 0.77777777777778 0.88888888888889 0.81193016045834 24.305 > 19 37 As 0.22222222222222 0.11111111111111 0.36440813639317 74.922 > 37 38 As 0.55555555555556 0.11111111111111 0.36440813639317 74.922 > 37 39 As 0.88888888888889 0.11111111111111 0.36440813639317 74.922 > 37 40 As 0.22222222222222 0.44444444444444 0.36440813639317 74.922 > 37 41 As 0.55555555555556 0.44444444444444 0.36440813639317 74.922 > 37 42 As 0.88888888888889 0.44444444444444 0.36440813639317 74.922 > 37 43 As 0.22222222222222 0.77777777777778 0.36440813639317 74.922 > 37 44 As 0.55555555555556 0.77777777777778 0.36440813639317 74.922 > 37 45 As 0.88888888888889 0.77777777777778 0.36440813639317 74.922 > 37 46 As 0.22222222222222 0.11111111111111 0.86440813639317 74.922 > 37 47 As 0.55555555555556 0.11111111111111 0.86440813639317 74.922 > 37 48 As 0.88888888888889 0.11111111111111 0.86440813639317 74.922 > 37 49 As 0.22222222222222 0.44444444444444 0.86440813639317 74.922 > 37 50 As 0.55555555555556 0.44444444444444 0.86440813639317 74.922 > 37 51 As 0.88888888888889 0.44444444444444 0.86440813639317 74.922 > 37 52 As 0.22222222222222 0.77777777777778 0.86440813639317 74.922 > 37 53 As 0.55555555555556 0.77777777777778 0.86440813639317 74.922 > 37 54 As 0.88888888888889 0.77777777777778 0.86440813639317 74.922 > 37 55 As 0.11111111111111 0.22222222222222 0.13559186360683 74.922 > 55 56 As 0.44444444444444 0.22222222222222 0.13559186360683 74.922 > 55 57 As 0.77777777777778 0.22222222222222 0.13559186360683 74.922 > 55 58 As 0.11111111111111 0.55555555555556 0.13559186360683 74.922 > 55 59 As 0.44444444444444 0.55555555555556 0.13559186360683 74.922 > 55 60 As 0.77777777777778 0.55555555555556 0.13559186360683 74.922 > 55 61 As 0.11111111111111 0.88888888888889 0.13559186360683 74.922 > 55 62 As 0.44444444444444 0.88888888888889 0.13559186360683 74.922 > 55 63 As 0.77777777777778 0.88888888888889 0.13559186360683 74.922 > 55 64 As 0.11111111111111 0.22222222222222 0.63559186360683 74.922 > 55 65 As 0.44444444444444 0.22222222222222 0.63559186360683 74.922 > 55 66 As 0.77777777777778 0.22222222222222 0.63559186360683 74.922 > 55 67 As 0.11111111111111 0.55555555555556 0.63559186360683 74.922 > 55 68 As 0.44444444444444 0.55555555555556 0.63559186360683 74.922 > 55 69 As 0.77777777777778 0.55555555555556 0.63559186360683 74.922 > 55 70 As 0.11111111111111 0.88888888888889 0.63559186360683 74.922 > 55 71 As 0.44444444444444 0.88888888888889 0.63559186360683 74.922 > 55 72 As 0.77777777777778 0.88888888888889 0.63559186360683 74.922 > 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 ---------------------------- 11.6390781 0.0000000 0.0000000 0.0000000 11.6390781 0.0000000 0.0000000 0.0000000 10.5173822 -------------------------- Born effective charges -------------------------- 1 Mg 1.8685885 0.0000000 0.0000000 0.0000000 1.8685885 0.0000000 0.0000000 0.0000000 1.6515837 2 Mg 1.8685885 0.0000000 0.0000000 0.0000000 1.8685885 0.0000000 0.0000000 0.0000000 1.6515837 3 As -3.2649638 -0.0000000 0.0000000 0.0000000 -3.2649638 0.0000000 0.0000000 0.0000000 -3.3160182 4 As -3.2649638 -0.0000000 0.0000000 0.0000000 -3.2649638 0.0000000 0.0000000 0.0000000 -3.3160182 5 Ba 2.7927506 0.0000000 0.0000000 0.0000000 2.7927506 0.0000000 0.0000000 0.0000000 3.3288691 ---------------------------------------------------------------------------- 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 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 0.81, Number of G-points: 301, Lambda: 0.28 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 2.730 ( 0.000 0.000 0.000) 0.000 2.730 ( 0.000 0.000 0.000) 0.000 3.013 ( 0.000 0.000 0.000) 0.000 3.013 ( 0.000 0.000 0.000) 0.000 3.614 ( 0.000 0.000 0.000) 0.000 4.891 ( 0.000 0.000 0.000) 0.000 6.969 ( 0.000 0.000 0.000) 0.000 6.969 ( 0.000 0.000 0.000) 0.000 7.330 ( 0.000 0.000 0.000) 0.000 7.563 ( 0.000 0.000 0.000) 0.000 7.563 ( 0.000 0.000 0.000) 0.000 7.973 ( 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| 0.470 ( 20.416 11.787 7.715) 24.805 0.594 ( 25.402 14.666 8.211) 30.459 0.886 ( 37.938 21.904 -9.460) 44.817 2.735 ( 0.348 0.201 -1.371) 1.428 3.035 ( 2.718 1.569 8.398) 8.965 3.044 ( 2.721 1.571 -0.329) 3.159 3.121 ( 5.638 3.255 -5.976) 8.837 3.631 ( 1.848 1.067 -1.902) 2.858 4.873 ( -1.571 -0.907 -0.031) 1.814 6.952 ( -1.527 -0.882 -0.566) 1.852 7.244 ( -6.867 -3.965 -0.201) 7.932 7.430 ( -9.886 -5.708 -0.385) 11.422 7.550 ( -1.112 -0.642 0.670) 1.449 8.038 ( 3.282 1.895 -27.028) 27.292 8.124 ( 6.637 3.832 27.734) 28.774 ======================= 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| 0.933 ( 19.868 11.471 7.537) 24.148 1.154 ( 23.178 13.382 7.931) 27.914 1.719 ( 34.039 19.652 -8.539) 40.222 2.745 ( 0.575 0.332 -2.819) 2.896 3.127 ( 4.718 2.724 9.036) 10.552 3.136 ( 5.288 3.053 -0.213) 6.110 3.255 ( 5.627 3.249 -5.712) 8.651 3.732 ( 7.684 4.436 -2.472) 9.210 4.823 ( -2.679 -1.547 -0.223) 3.102 6.894 ( -3.695 -2.133 -0.706) 4.324 7.042 ( -10.704 -6.180 -1.665) 12.472 7.168 ( -11.857 -6.846 0.523) 13.702 7.514 ( -1.951 -1.126 0.830) 2.401 8.097 ( 1.798 1.038 -12.510) 12.681 8.298 ( 7.680 4.434 13.911) 16.497 ======================= 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| 1.374 ( 18.402 10.625 7.343) 22.482 1.643 ( 19.085 11.019 7.300) 23.215 2.396 ( 23.361 13.487 -4.805) 27.399 2.759 ( 0.528 0.305 -4.077) 4.122 3.218 ( 3.094 1.787 0.749) 3.651 3.281 ( 7.157 4.132 0.168) 8.266 3.421 ( 10.522 6.075 -0.369) 12.156 3.980 ( 13.204 7.624 -1.426) 15.314 4.756 ( -2.946 -1.701 -0.572) 3.450 6.748 ( -14.379 -8.302 -1.899) 16.712 6.780 ( -6.187 -3.572 -0.315) 7.151 6.925 ( -9.286 -5.361 1.343) 10.806 7.464 ( -2.368 -1.367 0.367) 2.758 8.116 ( -0.218 -0.126 -6.760) 6.765 8.456 ( 5.910 3.412 7.704) 10.292 ======================= 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| 1.767 ( 15.571 8.990 7.050) 19.313 2.010 ( 12.535 7.237 5.757) 15.577 2.743 ( 7.865 4.541 4.284) 10.042 2.766 ( 0.057 0.033 -4.860) 4.861 3.298 ( 4.194 2.422 -9.676) 10.821 3.453 ( 7.520 4.342 0.422) 8.693 3.757 ( 17.182 9.920 2.968) 20.061 4.302 ( 14.292 8.251 -1.104) 16.540 4.700 ( -1.456 -0.841 -0.663) 1.807 6.418 ( -13.728 -7.926 -0.557) 15.862 6.619 ( -7.453 -4.303 0.203) 8.608 6.729 ( -8.036 -4.640 0.503) 9.293 7.408 ( -2.485 -1.435 -0.245) 2.880 8.087 ( -2.231 -1.288 -4.014) 4.770 8.566 ( 3.691 2.131 4.430) 6.148 ======================= 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| 2.076 ( 11.102 6.410 6.091) 14.192 2.211 ( 5.229 3.019 3.192) 6.830 2.759 ( -0.735 -0.424 -4.744) 4.820 2.846 ( 2.480 1.432 7.272) 7.815 3.407 ( 5.057 2.920 -9.605) 11.241 3.610 ( 5.815 3.357 0.373) 6.725 4.084 ( 9.109 5.259 2.123) 10.731 4.607 ( 11.065 6.389 -2.331) 12.988 4.726 ( 4.741 2.737 1.132) 5.591 6.147 ( -9.251 -5.341 0.009) 10.682 6.458 ( -6.140 -3.545 0.408) 7.102 6.553 ( -7.299 -4.214 -0.212) 8.431 7.354 ( -2.101 -1.213 -0.482) 2.474 8.024 ( -2.935 -1.695 -2.074) 3.973 8.629 ( 1.821 1.051 2.279) 3.101 ======================= 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| 2.259 ( 4.370 2.523 2.856) 5.798 2.277 ( 1.114 0.643 0.940) 1.593 2.738 ( -0.738 -0.426 -2.383) 2.530 2.881 ( 0.688 0.397 3.093) 3.193 3.505 ( 2.697 1.557 -3.723) 4.853 3.705 ( 2.203 1.272 0.135) 2.548 4.179 ( 0.877 0.506 0.744) 1.256 4.778 ( 4.354 2.514 -1.985) 5.406 4.864 ( 3.918 2.262 1.878) 4.898 6.017 ( -2.175 -1.256 -0.033) 2.512 6.357 ( -2.372 -1.370 0.200) 2.747 6.412 ( -4.069 -2.349 -0.279) 4.707 7.318 ( -0.859 -0.496 -0.232) 1.019 7.970 ( -1.386 -0.800 -0.599) 1.709 8.654 ( 0.517 0.298 0.693) 0.915 ======================= 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| 0.770 ( 11.181 19.366 0.000) 22.362 1.057 ( 14.462 25.048 0.000) 28.923 1.494 ( 20.290 35.144 0.000) 40.580 2.745 ( 0.454 0.786 0.000) 0.907 3.058 ( 2.161 3.742 0.000) 4.321 3.145 ( 2.315 4.009 0.000) 4.630 3.223 ( 4.346 7.528 0.000) 8.693 3.686 ( 2.997 5.191 0.000) 5.994 4.838 ( -1.420 -2.459 0.000) 2.840 6.912 ( -1.952 -3.382 0.000) 3.905 7.106 ( -5.320 -9.215 0.000) 10.640 7.241 ( -6.932 -12.006 0.000) 13.863 7.524 ( -1.043 -1.806 0.000) 2.085 8.156 ( 3.275 5.672 0.000) 6.549 8.183 ( 2.596 4.497 0.000) 5.193 ======================= 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| 1.185 ( 16.148 15.070 3.917) 22.432 1.531 ( 13.635 20.872 4.465) 25.328 2.173 ( 22.044 23.969 -3.917) 32.799 2.764 ( 0.366 1.491 -2.052) 2.563 3.179 ( 6.009 4.957 4.244) 8.871 3.201 ( 2.299 1.226 -2.039) 3.308 3.393 ( 5.068 10.281 -0.992) 11.504 3.859 ( 9.205 8.442 -1.015) 12.531 4.780 ( -2.262 -2.681 -0.240) 3.516 6.803 ( -5.112 -7.713 -0.411) 9.262 6.890 ( -9.259 -8.357 -1.152) 12.525 7.003 ( -7.469 -8.750 0.863) 11.536 7.482 ( -1.539 -1.916 0.271) 2.472 8.181 ( -3.985 6.080 -8.367) 11.083 8.339 ( 9.125 -0.130 9.028) 12.837 ======================= 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| 1.600 ( 15.551 12.627 5.291) 20.719 1.921 ( 10.547 14.829 5.081) 18.894 2.646 ( 11.541 10.576 0.389) 15.658 2.785 ( -0.234 2.468 -3.425) 4.228 3.239 ( 3.305 0.654 -4.639) 5.733 3.391 ( 8.669 8.275 0.049) 11.985 3.631 ( 9.951 13.469 1.843) 16.847 4.143 ( 13.081 8.457 -0.848) 15.600 4.716 ( -1.978 -2.222 -0.533) 3.022 6.555 ( -11.714 -9.913 -0.739) 15.364 6.678 ( -6.504 -7.529 -0.059) 9.950 6.811 ( -7.122 -5.779 0.654) 9.195 7.435 ( -1.979 -1.416 -0.080) 2.434 8.150 ( -4.702 2.827 -4.806) 7.294 8.472 ( 7.290 -1.649 5.316) 9.172 ======================= 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| 1.955 ( 12.237 10.062 5.590) 16.800 2.172 ( 5.350 7.844 3.539) 10.133 2.793 ( -0.796 2.527 -4.272) 5.027 2.825 ( 2.363 3.965 6.555) 8.017 3.334 ( 5.657 2.210 -8.048) 10.083 3.600 ( 4.700 9.951 -1.323) 11.084 3.963 ( 11.835 9.515 2.728) 15.429 4.453 ( 13.582 6.667 -1.362) 15.191 4.690 ( 1.316 0.157 -0.081) 1.328 6.265 ( -11.249 -7.095 -0.121) 13.300 6.500 ( -5.231 -7.564 0.085) 9.197 6.635 ( -7.107 -4.846 0.242) 8.606 7.388 ( -2.368 -0.483 -0.418) 2.452 8.081 ( -4.895 0.361 -2.676) 5.590 8.557 ( 5.286 -2.920 2.961) 6.726 ======================= 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| 2.205 ( 6.811 6.084 4.411) 10.142 2.277 ( 1.216 3.684 1.334) 4.102 2.785 ( -2.480 2.380 -3.349) 4.799 2.881 ( 0.508 2.625 5.051) 5.715 3.456 ( 4.770 2.846 -5.132) 7.563 3.745 ( 0.617 9.553 -1.114) 9.637 4.141 ( 3.527 0.341 1.723) 3.940 4.696 ( 8.166 2.739 -2.677) 9.019 4.792 ( 6.912 3.116 2.188) 7.892 6.059 ( -5.733 -3.449 -0.063) 6.691 6.358 ( -2.953 -6.288 -0.059) 6.947 6.481 ( -5.678 -2.916 0.024) 6.383 7.348 ( -2.171 0.720 -0.372) 2.318 8.004 ( -3.508 -0.325 -1.121) 3.697 8.600 ( 3.702 -3.796 1.300) 5.460 ======================= 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| 2.285 ( -0.147 0.255 -0.000) 0.294 2.316 ( -1.761 3.049 -0.000) 3.521 2.771 ( -1.614 2.795 -0.000) 3.227 2.898 ( -1.164 2.016 -0.000) 2.328 3.518 ( -0.244 0.423 -0.000) 0.488 3.800 ( -4.347 7.530 0.000) 8.695 4.159 ( 1.356 -2.349 0.000) 2.713 4.789 ( 0.829 -1.436 -0.000) 1.658 4.874 ( 0.715 -1.238 -0.000) 1.429 6.000 ( 0.262 -0.453 0.000) 0.523 6.294 ( 2.122 -3.676 -0.000) 4.244 6.411 ( -0.652 1.129 -0.000) 1.304 7.332 ( -1.052 1.822 0.000) 2.104 7.970 ( -0.518 0.896 0.000) 1.035 8.612 ( 2.553 -4.422 0.000) 5.106 ======================= 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| 1.522 ( 10.400 18.014 0.000) 20.801 1.912 ( 9.639 16.695 0.000) 19.278 2.591 ( 9.441 16.352 0.000) 18.881 2.803 ( 1.435 2.485 0.000) 2.870 3.214 ( 0.763 1.322 0.000) 1.526 3.345 ( 6.547 11.339 0.000) 13.093 3.631 ( 7.796 13.503 0.000) 15.591 4.061 ( 6.688 11.583 0.000) 13.375 4.722 ( -1.688 -2.924 0.000) 3.376 6.607 ( -6.445 -11.162 0.000) 12.889 6.698 ( -6.249 -10.824 0.000) 12.499 6.846 ( -4.288 -7.427 0.000) 8.576 7.444 ( -1.043 -1.806 0.000) 2.085 8.285 ( 0.054 0.094 0.000) 0.109 8.320 ( 1.255 2.174 0.000) 2.511 ======================= 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| 1.871 ( 10.935 14.122 2.293) 18.008 2.174 ( 5.228 9.898 1.612) 11.310 2.795 ( 3.028 4.419 1.117) 5.472 2.862 ( 0.942 5.273 -0.135) 5.358 3.279 ( 3.987 3.970 -3.223) 6.484 3.597 ( 7.962 11.651 -0.984) 14.146 3.914 ( 7.808 13.960 1.479) 16.063 4.307 ( 10.326 7.885 -0.596) 13.006 4.678 ( -0.352 -1.144 -0.150) 1.206 6.372 ( -9.284 -8.378 -0.094) 12.506 6.492 ( -4.722 -10.556 -0.066) 11.565 6.691 ( -5.655 -6.526 0.209) 8.638 7.413 ( -1.118 -0.678 -0.192) 1.321 8.205 ( -7.537 2.196 -2.712) 8.305 8.404 ( 7.122 -4.700 2.899) 9.012 ======================= 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| 2.154 ( 7.635 9.129 3.140) 12.308 2.302 ( 1.688 5.628 0.969) 5.955 2.825 ( -0.817 -0.036 -0.067) 0.821 2.937 ( -0.174 7.602 1.839) 7.823 3.414 ( 5.050 6.098 -3.461) 8.641 3.819 ( 4.386 11.190 -2.425) 12.261 4.103 ( 2.158 4.480 2.659) 5.639 4.556 ( 10.917 3.540 -1.697) 11.601 4.717 ( 4.464 2.388 0.893) 5.140 6.144 ( -8.564 -5.071 -0.084) 9.953 6.331 ( -2.629 -9.059 -0.241) 9.436 6.535 ( -5.175 -5.041 0.242) 7.229 7.392 ( -1.499 0.951 -0.308) 1.802 8.093 ( -6.633 0.781 -1.304) 6.805 8.462 ( 5.984 -6.262 1.510) 8.792 ======================= 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| 2.284 ( 1.403 2.071 1.237) 2.791 2.380 ( 0.058 6.430 0.652) 6.463 2.799 ( -0.672 -1.265 -0.282) 1.460 2.991 ( -2.966 8.218 0.765) 8.771 3.535 ( 1.396 5.020 -1.234) 5.355 3.964 ( -1.147 11.650 -2.357) 11.942 4.105 ( -0.485 -3.308 2.264) 4.038 4.723 ( 5.916 0.058 -1.550) 6.116 4.819 ( 4.005 -0.909 1.462) 4.359 6.008 ( -2.807 -1.686 -0.152) 3.278 6.227 ( 0.006 -6.402 -0.172) 6.404 6.433 ( -2.137 -1.979 0.130) 2.916 7.381 ( -1.707 2.384 -0.147) 2.936 8.013 ( -3.395 1.263 -0.349) 3.639 8.488 ( 4.837 -7.132 0.453) 8.629 ======================= 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| 2.132 ( 6.487 11.236 0.000) 12.975 2.317 ( 3.104 5.376 0.000) 6.207 2.831 ( -0.317 -0.550 0.000) 0.635 2.984 ( 3.853 6.673 0.000) 7.706 3.403 ( 4.645 8.046 0.000) 9.291 3.822 ( 5.886 10.195 0.000) 11.773 4.134 ( 4.074 7.056 0.000) 8.148 4.456 ( 4.247 7.356 0.000) 8.494 4.690 ( 1.514 2.623 0.000) 3.029 6.217 ( -4.480 -7.759 0.000) 8.960 6.287 ( -5.236 -9.068 0.000) 10.471 6.556 ( -3.864 -6.692 0.000) 7.727 7.410 ( 0.201 0.348 0.000) 0.402 8.205 ( -1.888 -3.270 0.000) 3.776 8.327 ( -0.918 -1.590 0.000) 1.836 ======================= 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| 2.281 ( 2.156 3.503 0.694) 4.171 2.429 ( 2.659 7.416 0.321) 7.885 2.792 ( -1.434 -3.135 0.056) 3.448 3.107 ( 0.798 8.697 0.236) 8.737 3.564 ( 3.448 8.449 -0.503) 9.139 3.966 ( 3.535 1.113 -1.281) 3.921 4.206 ( -2.903 8.417 1.294) 8.997 4.603 ( 7.331 1.469 -0.941) 7.536 4.752 ( 2.401 0.090 0.674) 2.495 6.063 ( -5.722 -3.054 -0.149) 6.488 6.159 ( -0.374 -7.672 -0.080) 7.682 6.444 ( -2.533 -3.885 0.101) 4.639 7.422 ( -0.282 1.920 -0.091) 1.943 8.110 ( -5.868 0.919 -0.392) 5.952 8.327 ( 4.550 -6.793 0.470) 8.189 ======================= 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| 2.311 ( -0.469 0.812 -0.000) 0.937 2.504 ( -3.184 5.515 0.000) 6.369 2.753 ( 1.696 -2.937 -0.000) 3.391 3.161 ( -4.365 7.560 -0.000) 8.730 3.646 ( -3.351 5.803 -0.000) 6.701 3.988 ( 3.389 -5.870 0.000) 6.778 4.226 ( -6.944 12.028 0.000) 13.889 4.701 ( 1.394 -2.414 -0.000) 2.788 4.753 ( 2.884 -4.995 0.000) 5.768 5.996 ( -0.320 0.554 0.000) 0.639 6.116 ( 2.707 -4.688 -0.000) 5.413 6.402 ( 0.655 -1.134 -0.000) 1.309 7.431 ( -1.310 2.269 0.000) 2.620 8.060 ( -2.060 3.568 0.000) 4.120 8.333 ( 4.593 -7.955 0.000) 9.186 ======================= 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| 2.319 ( 0.457 0.792 0.000) 0.914 2.571 ( 3.585 6.210 0.000) 7.171 2.711 ( -2.650 -4.591 0.000) 5.301 3.244 ( 2.383 4.128 0.000) 4.767 3.727 ( 4.198 7.270 0.000) 8.395 3.902 ( -3.120 -5.405 0.000) 6.241 4.391 ( 4.216 7.303 0.000) 8.432 4.629 ( 1.082 1.874 0.000) 2.164 4.703 ( -2.620 -4.539 0.000) 5.241 6.021 ( -0.723 -1.252 0.000) 1.446 6.051 ( -1.581 -2.739 0.000) 3.162 6.390 ( -0.812 -1.406 0.000) 1.623 7.456 ( 0.630 1.092 0.000) 1.261 8.130 ( 0.608 1.052 0.000) 1.215 8.216 ( -2.151 -3.726 0.000) 4.303 ======================= 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| 0.565 ( 0.000 0.000 29.687) 29.687 0.565 ( 0.000 0.000 29.687) 29.687 0.873 ( 0.000 -0.000 46.357) 46.357 2.624 ( 0.000 -0.000 -9.885) 9.885 2.624 ( 0.000 0.000 -9.885) 9.885 3.068 ( 0.000 -0.000 4.394) 4.394 3.068 ( 0.000 0.000 4.394) 4.394 4.270 ( -0.000 0.000 -19.897) 19.897 4.985 ( 0.000 -0.000 6.827) 6.827 6.975 ( 0.000 -0.000 0.577) 0.577 6.975 ( 0.000 0.000 0.577) 0.577 7.351 ( 0.000 0.000 2.045) 2.045 7.557 ( 0.000 -0.000 -0.626) 0.626 7.557 ( 0.000 0.000 -0.626) 0.626 8.699 ( 0.000 -0.000 1.299) 1.299 ======================= 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| 0.684 ( 18.966 10.950 12.094) 25.017 0.813 ( 14.716 8.496 24.001) 29.408 1.246 ( 24.156 13.947 33.660) 43.715 2.611 ( -0.138 -0.080 -10.625) 10.626 2.825 ( 11.749 6.784 -15.857) 20.869 3.087 ( 2.147 1.240 3.827) 4.560 3.137 ( 4.726 2.728 4.694) 7.198 3.900 ( -15.335 -8.854 6.968) 19.030 4.854 ( -3.980 -2.298 0.842) 4.673 6.947 ( -1.940 -1.120 0.046) 2.241 7.139 ( -2.806 -1.620 -7.437) 8.113 7.431 ( -8.410 -4.855 0.201) 9.713 7.557 ( -0.639 -0.369 -0.021) 0.738 7.633 ( 17.427 10.062 -9.981) 22.462 8.547 ( -4.943 -2.854 12.703) 13.926 ======================= 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| 1.185 ( 17.036 9.836 17.684) 26.452 1.210 ( 23.864 13.778 0.219) 27.557 1.845 ( 26.644 15.383 19.413) 36.379 2.615 ( 0.389 0.225 -10.390) 10.400 3.061 ( 7.539 4.353 -13.876) 16.381 3.168 ( 4.888 2.822 2.959) 6.373 3.250 ( 5.462 3.154 4.834) 7.946 3.777 ( 3.605 2.081 3.911) 5.711 4.782 ( -2.921 -1.687 -3.136) 4.606 6.883 ( -3.719 -2.147 -0.365) 4.310 6.981 ( -9.620 -5.554 -3.150) 11.546 7.183 ( -11.599 -6.697 0.160) 13.395 7.527 ( -1.925 -1.111 0.441) 2.266 7.915 ( 7.535 4.350 -6.756) 11.016 8.536 ( 2.510 1.449 10.736) 11.120 ======================= 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| 1.574 ( 16.496 9.524 13.119) 23.128 1.717 ( 19.640 11.339 0.440) 22.683 2.402 ( 20.312 11.727 5.124) 24.008 2.626 ( 0.531 0.306 -9.600) 9.620 3.138 ( 0.938 0.542 -7.488) 7.566 3.307 ( 6.983 4.032 2.208) 8.360 3.462 ( 13.222 7.634 3.316) 15.624 3.984 ( 12.512 7.224 1.563) 14.532 4.715 ( -2.741 -1.583 -3.276) 4.555 6.718 ( -12.903 -7.450 -0.930) 14.929 6.774 ( -5.790 -3.343 -0.281) 6.692 6.934 ( -9.953 -5.747 -0.578) 11.508 7.472 ( -2.795 -1.613 0.387) 3.250 8.018 ( 2.041 1.178 -3.466) 4.191 8.611 ( 3.373 1.947 8.076) 8.966 ======================= 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| 1.925 ( 13.712 7.916 9.194) 18.309 2.083 ( 11.669 6.737 2.055) 13.630 2.638 ( 0.514 0.297 -8.334) 8.355 2.732 ( 8.843 5.105 -7.315) 12.561 3.184 ( 3.862 2.230 -0.250) 4.467 3.476 ( 7.415 4.281 1.772) 8.743 3.825 ( 16.871 9.740 3.651) 19.820 4.290 ( 13.431 7.754 0.031) 15.509 4.672 ( -0.415 -0.239 -2.070) 2.125 6.416 ( -12.839 -7.413 0.422) 14.832 6.624 ( -7.010 -4.047 0.254) 8.098 6.722 ( -8.691 -5.017 -1.255) 10.113 7.404 ( -2.936 -1.695 -0.107) 3.392 8.028 ( -0.875 -0.505 -1.963) 2.208 8.675 ( 2.069 1.195 6.461) 6.889 ======================= 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| 2.180 ( 7.955 4.593 4.240) 10.117 2.247 ( 3.292 1.901 0.897) 3.906 2.655 ( 1.271 0.734 -5.459) 5.653 2.850 ( 2.042 1.179 -8.815) 9.125 3.320 ( 7.668 4.427 2.485) 9.197 3.630 ( 5.694 3.287 1.601) 6.767 4.125 ( 7.354 4.246 1.647) 8.650 4.567 ( 9.945 5.742 -1.359) 11.564 4.747 ( 7.538 4.352 0.971) 8.758 6.155 ( -9.261 -5.347 0.858) 10.728 6.470 ( -6.010 -3.470 0.748) 6.980 6.533 ( -7.660 -4.423 -1.784) 9.024 7.344 ( -2.201 -1.271 -0.543) 2.599 7.993 ( -1.793 -1.035 -0.934) 2.271 8.705 ( 0.597 0.345 5.297) 5.341 ======================= 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| 2.268 ( -0.394 -0.228 -2.159) 2.207 2.272 ( -0.511 -0.295 -1.466) 1.580 2.707 ( 3.138 1.812 -0.565) 3.667 2.843 ( -2.268 -1.310 -6.839) 7.324 3.501 ( 7.066 4.080 3.449) 8.859 3.722 ( 2.054 1.186 1.548) 2.832 4.185 ( -0.326 -0.188 -0.446) 0.584 4.745 ( 5.442 3.142 -0.937) 6.354 4.908 ( 3.418 1.974 2.353) 4.595 6.020 ( -2.414 -1.394 0.339) 2.808 6.367 ( -2.587 -1.494 0.832) 3.101 6.391 ( -3.737 -2.158 -1.762) 4.661 7.310 ( -0.598 -0.345 -0.575) 0.898 7.963 ( -0.526 -0.304 -0.074) 0.612 8.706 ( -0.453 -0.262 4.382) 4.413 ======================= 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| 2.181 ( -6.640 -3.834 -4.863) 9.079 2.236 ( -2.725 -1.573 -3.432) 4.656 2.766 ( -4.028 -2.325 -7.789) 9.072 2.778 ( 2.532 1.462 1.468) 3.271 3.604 ( 1.533 0.885 6.066) 6.319 3.718 ( -2.399 -1.385 1.432) 3.118 4.162 ( -1.602 -0.925 -1.266) 2.242 4.791 ( -1.759 -1.016 -0.393) 2.069 4.864 ( -6.624 -3.824 1.593) 7.813 6.021 ( 2.409 1.391 0.376) 2.807 6.361 ( 2.066 1.193 0.573) 2.454 6.401 ( 4.342 2.507 -1.350) 5.192 7.318 ( 1.206 0.696 -0.274) 1.419 7.980 ( 2.131 1.230 0.442) 2.500 8.685 ( -1.393 -0.804 3.741) 4.073 ======================= 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| 1.977 ( -11.008 -6.355 -4.104) 13.357 2.129 ( -7.167 -4.138 -5.265) 9.809 2.678 ( -3.186 -1.840 -9.385) 10.081 2.814 ( 0.591 0.341 1.003) 1.213 3.581 ( -3.040 -1.755 7.974) 8.712 3.619 ( -5.904 -3.409 1.303) 6.941 4.060 ( -8.977 -5.183 -0.392) 10.373 4.635 ( -12.617 -7.285 0.397) 14.575 4.712 ( -3.133 -1.809 -0.134) 3.620 6.155 ( 9.401 5.428 0.813) 10.886 6.456 ( 5.994 3.460 0.225) 6.925 6.541 ( 7.006 4.045 -1.338) 8.199 7.359 ( 2.232 1.289 0.073) 2.579 8.053 ( 3.853 2.225 0.648) 4.496 8.638 ( -2.821 -1.629 3.394) 4.704 ======================= 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| 1.684 ( -14.396 -8.311 -1.524) 16.693 1.891 ( -13.586 -7.844 -5.980) 16.790 2.622 ( -2.351 -1.357 -8.353) 8.783 2.807 ( -1.084 -0.626 -0.534) 1.361 3.464 ( -7.215 -4.166 1.546) 8.474 3.469 ( -7.696 -4.443 7.659) 11.731 3.737 ( -16.831 -9.717 1.093) 19.465 4.321 ( -14.083 -8.131 0.711) 16.278 4.692 ( 1.082 0.625 -1.369) 1.854 6.433 ( 14.210 8.204 0.911) 16.434 6.617 ( 7.590 4.382 -0.002) 8.764 6.708 ( 7.544 4.356 -1.569) 8.852 7.412 ( 2.253 1.301 0.200) 2.609 8.138 ( 3.210 1.853 0.330) 3.721 8.550 ( -4.915 -2.838 3.552) 6.695 ======================= 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| 1.327 ( -16.385 -9.460 2.540) 19.089 1.520 ( -18.245 -10.534 -3.614) 21.376 2.494 ( -11.636 -6.718 2.328) 13.637 2.769 ( -2.153 -1.243 -2.840) 3.775 3.155 ( -16.086 -9.287 -2.369) 18.725 3.305 ( -6.416 -3.704 2.417) 7.793 3.469 ( -7.003 -4.043 3.224) 8.705 4.016 ( -11.795 -6.810 1.554) 13.707 4.736 ( 2.353 1.358 -2.305) 3.563 6.770 ( 13.911 8.031 0.173) 16.064 6.784 ( 6.563 3.789 0.107) 7.579 6.898 ( 9.816 5.667 -1.145) 11.392 7.460 ( 1.882 1.086 -0.066) 2.174 8.181 ( -0.257 -0.149 -3.128) 3.142 8.418 ( -5.893 -3.402 6.687) 9.541 ======================= 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| 0.950 ( -15.979 -9.225 9.095) 20.570 1.079 ( -19.440 -11.224 3.805) 22.768 2.020 ( -27.728 -16.009 19.693) 37.589 2.714 ( -2.500 -1.444 -5.580) 6.282 2.900 ( -7.147 -4.126 -14.137) 16.369 3.179 ( -4.495 -2.595 3.579) 6.304 3.319 ( -6.960 -4.018 2.558) 8.434 3.826 ( -3.442 -1.987 3.628) 5.381 4.792 ( 2.504 1.446 -2.452) 3.791 6.906 ( 3.953 2.282 0.529) 4.595 7.011 ( 7.792 4.499 -3.564) 9.678 7.186 ( 13.557 7.827 1.311) 15.709 7.500 ( 1.646 0.950 -0.607) 1.995 8.051 ( -11.696 -6.753 -10.940) 17.380 8.361 ( 1.795 1.036 13.940) 14.093 ======================= 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| 0.634 ( -10.166 -5.870 20.663) 23.765 0.691 ( -12.115 -6.994 20.869) 25.124 1.339 ( -29.518 -17.042 31.286) 46.266 2.660 ( -2.031 -1.173 -8.106) 8.438 2.749 ( -6.993 -4.037 -16.625) 18.483 3.099 ( -2.422 -1.398 4.343) 5.165 3.149 ( -6.857 -3.959 2.899) 8.432 3.923 ( 13.388 7.730 6.295) 16.692 4.857 ( 3.771 2.177 1.142) 4.502 6.966 ( 1.358 0.784 0.800) 1.760 7.140 ( 2.139 1.235 -8.065) 8.434 7.440 ( 6.769 3.908 0.458) 7.830 7.535 ( 1.322 0.763 -0.902) 1.774 7.675 ( -19.887 -11.482 -11.288) 25.588 8.493 ( 9.967 5.754 14.485) 18.500 ======================= 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| 0.961 ( 17.111 10.515 17.398) 26.572 1.014 ( 16.811 19.993 2.497) 26.240 1.771 ( 10.205 31.577 23.089) 40.427 2.652 ( -2.177 3.451 -9.084) 9.959 2.923 ( 8.960 3.754 -12.956) 16.193 3.162 ( 2.779 4.350 2.797) 5.871 3.249 ( 1.780 8.455 2.937) 9.125 3.789 ( -2.371 0.144 4.893) 5.439 4.804 ( -1.890 -2.594 -2.406) 4.011 6.916 ( -2.836 -2.842 0.328) 4.028 7.047 ( -5.012 -7.021 -4.281) 9.630 7.258 ( -7.465 -11.926 0.741) 14.089 7.518 ( 0.011 -2.254 -0.494) 2.307 7.927 ( 3.223 15.132 -9.457) 18.133 8.448 ( 4.595 -4.945 12.955) 14.608 ======================= 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| 1.363 ( 17.608 10.143 13.862) 24.598 1.533 ( 19.114 17.262 -2.303) 25.858 2.257 ( 13.709 21.417 10.414) 27.478 2.662 ( -1.235 4.598 -7.951) 9.267 3.087 ( 6.088 1.827 -8.858) 10.903 3.251 ( 3.630 4.016 2.906) 6.144 3.405 ( 5.745 11.230 1.983) 12.769 3.883 ( 7.347 8.164 2.432) 11.249 4.742 ( -2.434 -2.271 -3.218) 4.630 6.801 ( -6.017 -7.371 0.228) 9.518 6.853 ( -8.216 -6.567 -2.114) 10.729 7.012 ( -7.616 -9.640 -0.251) 12.288 7.484 ( -1.175 -2.489 -0.030) 2.752 8.060 ( -0.979 8.634 -4.622) 9.842 8.515 ( 6.634 -2.927 9.323) 11.811 ======================= 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| 1.752 ( 15.832 9.429 10.223) 21.073 1.967 ( 13.227 12.564 0.109) 18.244 2.581 ( 7.166 4.200 -7.876) 11.446 2.722 ( 1.402 9.150 -3.293) 9.825 3.168 ( 1.810 3.796 -1.704) 4.538 3.410 ( 7.382 6.977 1.771) 10.310 3.680 ( 12.145 13.010 2.814) 18.019 4.145 ( 12.062 8.546 1.042) 14.819 4.683 ( -1.748 -1.598 -2.641) 3.547 6.548 ( -11.442 -9.036 0.049) 14.579 6.673 ( -5.832 -7.506 -0.370) 9.513 6.809 ( -7.350 -6.211 -0.874) 9.662 7.433 ( -2.146 -1.888 -0.122) 2.861 8.083 ( -3.466 4.437 -2.221) 6.053 8.594 ( 5.802 -3.314 7.094) 9.745 ======================= 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| 2.076 ( 11.330 7.594 6.637) 15.169 2.213 ( 4.834 5.626 1.067) 7.493 2.664 ( 1.319 2.846 -8.536) 9.094 2.838 ( 2.086 4.995 -7.363) 9.139 3.265 ( 4.307 5.891 2.888) 7.848 3.600 ( 5.254 8.263 0.905) 9.834 4.018 ( 11.298 8.537 2.508) 14.381 4.434 ( 12.091 6.404 -0.418) 13.689 4.681 ( 3.201 1.451 -0.706) 3.584 6.270 ( -10.896 -6.999 0.656) 12.967 6.501 ( -4.865 -8.093 -0.098) 9.444 6.627 ( -7.516 -4.604 -1.002) 8.870 7.378 ( -2.539 -0.683 -0.489) 2.674 8.044 ( -4.112 1.671 -1.034) 4.557 8.644 ( 4.215 -4.108 5.703) 8.195 ======================= 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| 2.266 ( 3.120 2.514 1.435) 4.256 2.280 ( 0.390 3.247 -0.844) 3.378 2.715 ( 0.626 4.444 -3.342) 5.596 2.877 ( -1.610 2.117 -6.153) 6.704 3.425 ( 6.525 5.768 2.713) 9.122 3.743 ( 1.760 8.028 0.759) 8.253 4.166 ( 1.980 -0.135 0.430) 2.031 4.659 ( 8.247 3.517 -0.908) 9.011 4.830 ( 8.014 3.161 1.701) 8.781 6.064 ( -5.903 -3.789 0.526) 7.034 6.357 ( -2.771 -6.944 -0.203) 7.479 6.471 ( -5.884 -2.335 -0.852) 6.388 7.338 ( -2.056 0.779 -0.663) 2.296 7.991 ( -2.869 0.654 -0.146) 2.946 8.660 ( 2.852 -4.647 4.674) 7.182 ======================= 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| 2.249 ( -3.308 -0.774 -3.448) 4.841 2.298 ( -3.728 2.498 -1.958) 4.896 2.766 ( 0.605 1.496 -1.770) 2.395 2.844 ( -4.189 3.676 -3.920) 6.814 3.556 ( 3.388 1.427 3.713) 5.226 3.813 ( -2.971 7.680 1.322) 8.341 4.154 ( -0.077 -2.944 -0.867) 3.070 4.779 ( 2.704 0.170 -0.450) 2.747 4.898 ( -1.180 -2.964 1.850) 3.687 6.002 ( 0.433 -0.419 0.159) 0.623 6.293 ( 2.481 -3.716 -0.172) 4.471 6.403 ( -0.827 1.214 -0.686) 1.621 7.327 ( -0.710 1.956 -0.499) 2.140 7.974 ( -0.002 1.508 0.471) 1.580 8.652 ( 1.796 -4.980 3.938) 6.599 ======================= 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| 2.124 ( -9.873 -1.688 -3.744) 10.693 2.230 ( -6.143 1.041 -3.640) 7.216 2.723 ( -3.742 -1.744 -8.516) 9.463 2.847 ( -1.889 4.966 1.196) 5.446 3.559 ( -1.262 -3.600 5.081) 6.354 3.783 ( -8.246 5.747 2.755) 10.422 4.113 ( -2.177 -3.806 -1.392) 4.601 4.745 ( -4.734 -4.767 2.057) 7.026 4.755 ( -7.710 -5.289 -1.272) 9.436 6.066 ( 5.988 3.308 0.585) 6.866 6.360 ( 6.778 -0.592 0.110) 6.805 6.470 ( 5.287 3.325 -1.043) 6.332 7.350 ( 0.775 2.259 -0.176) 2.394 8.024 ( 2.745 3.306 0.754) 4.363 8.622 ( 0.563 -5.435 3.524) 6.502 ======================= 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| 1.887 ( -14.879 -2.521 -1.367) 15.153 2.084 ( -12.146 -0.093 -5.478) 13.325 2.649 ( -2.736 -1.172 -10.028) 10.460 2.847 ( -2.607 2.569 0.384) 3.680 3.467 ( -3.550 -5.620 5.434) 8.586 3.653 ( -11.143 1.707 3.792) 11.893 3.935 ( -13.455 -5.922 -0.124) 14.701 4.475 ( -13.071 -8.426 0.787) 15.572 4.682 ( -0.516 -1.166 -0.862) 1.539 6.273 ( 12.029 6.124 0.742) 13.519 6.498 ( 8.969 0.709 -0.131) 8.998 6.620 ( 7.472 3.692 -1.213) 8.422 7.392 ( 1.658 1.651 0.053) 2.340 8.119 ( 3.136 4.672 0.695) 5.670 8.559 ( -1.304 -6.081 3.538) 7.155 ======================= 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| 1.575 ( -18.221 -2.232 2.756) 18.563 1.807 ( -19.466 -0.286 -5.855) 20.330 2.585 ( -4.503 -2.328 -6.405) 8.168 2.810 ( -3.436 0.346 -1.293) 3.688 3.321 ( -8.727 -7.014 4.246) 11.974 3.412 ( -13.448 -4.261 2.278) 14.289 3.629 ( -14.119 -0.645 1.539) 14.217 4.166 ( -13.333 -6.906 1.232) 15.066 4.700 ( 2.455 0.096 -1.935) 3.127 6.571 ( 15.020 4.926 0.771) 15.825 6.673 ( 9.924 1.477 -0.497) 10.046 6.791 ( 8.145 3.713 -1.288) 9.044 7.436 ( 1.942 0.794 -0.005) 2.098 8.204 ( 0.651 4.546 -1.057) 4.713 8.456 ( -3.409 -5.747 5.255) 8.501 ======================= 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| 1.237 ( -19.570 1.181 9.050) 21.593 1.427 ( -24.517 1.204 -3.571) 24.805 2.339 ( -21.140 -7.677 9.796) 24.531 2.734 ( -3.496 -2.965 -4.478) 6.408 3.040 ( -10.996 -1.304 -8.303) 13.840 3.252 ( -5.359 -1.258 3.015) 6.276 3.428 ( -9.826 -1.191 2.256) 10.152 3.904 ( -9.807 -4.027 2.320) 10.853 4.751 ( 3.053 0.118 -2.735) 4.101 6.814 ( 8.942 0.279 0.641) 8.969 6.877 ( 10.860 1.775 -2.023) 11.189 6.996 ( 12.788 3.369 -0.070) 13.224 7.476 ( 2.047 0.530 -0.345) 2.143 8.169 ( -7.221 -3.459 -7.408) 10.908 8.386 ( -1.180 3.044 11.441) 11.898 ======================= 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| 1.604 ( 13.704 13.677 8.345) 21.083 1.863 ( 14.612 15.346 -4.101) 21.583 2.547 ( 3.323 7.258 -5.729) 9.826 2.792 ( 0.935 6.809 -1.584) 7.053 3.203 ( 1.096 9.557 0.240) 9.622 3.370 ( 5.776 9.295 2.226) 11.167 3.645 ( 8.412 12.660 1.305) 15.256 4.082 ( 5.911 11.508 1.769) 13.057 4.696 ( -1.872 -2.216 -2.469) 3.809 6.612 ( -7.132 -10.869 0.562) 13.012 6.686 ( -6.039 -10.322 -1.078) 12.007 6.838 ( -3.908 -7.910 -0.945) 8.873 7.441 ( -1.129 -1.777 -0.253) 2.121 8.212 ( -3.613 5.661 -3.681) 7.658 8.443 ( 5.506 -3.605 8.606) 10.834 ======================= 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| 1.956 ( 12.470 10.765 6.335) 17.650 2.181 ( 7.578 8.532 -0.540) 11.424 2.645 ( 3.462 3.162 -12.027) 12.909 2.880 ( 1.072 6.519 -2.615) 7.105 3.291 ( 0.792 7.628 4.514) 8.899 3.593 ( 6.460 11.141 0.436) 12.886 3.941 ( 9.730 12.267 1.182) 15.702 4.313 ( 8.996 8.282 1.203) 12.287 4.660 ( 0.128 -0.318 -1.541) 1.579 6.375 ( -9.275 -8.205 0.348) 12.388 6.485 ( -4.616 -10.634 -0.528) 11.605 6.685 ( -5.443 -6.603 -0.830) 8.597 7.406 ( -1.403 -0.691 -0.458) 1.630 8.167 ( -6.417 3.542 -1.156) 7.420 8.495 ( 6.031 -6.144 6.238) 10.632 ======================= 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| 2.218 ( 7.004 5.847 3.222) 9.676 2.309 ( 1.518 5.046 -0.150) 5.271 2.729 ( 2.177 2.548 -7.731) 8.427 2.951 ( -0.926 7.125 -2.720) 7.682 3.407 ( 3.554 7.946 3.246) 9.290 3.789 ( 3.944 9.968 -0.859) 10.754 4.138 ( 2.636 3.681 0.756) 4.590 4.540 ( 9.470 4.290 0.194) 10.399 4.729 ( 6.253 2.790 0.314) 6.854 6.146 ( -8.612 -5.369 0.348) 10.154 6.324 ( -2.623 -9.210 -0.511) 9.590 6.532 ( -5.162 -4.906 -0.595) 7.146 7.382 ( -1.598 1.024 -0.692) 2.020 8.082 ( -6.079 1.926 0.141) 6.378 8.526 ( 5.287 -7.366 4.811) 10.264 ======================= 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| 2.285 ( -0.781 0.829 -1.210) 1.662 2.385 ( -0.996 5.841 -0.297) 5.933 2.763 ( 0.690 -0.199 -3.199) 3.279 2.986 ( -4.202 8.882 -1.485) 9.937 3.538 ( 2.601 5.497 1.770) 6.334 3.926 ( 1.273 8.700 -1.496) 8.919 4.138 ( -2.397 -1.277 0.823) 2.838 4.706 ( 6.240 1.125 -0.049) 6.341 4.847 ( 3.996 -1.777 1.282) 4.557 6.007 ( -2.724 -1.913 -0.026) 3.329 6.221 ( 0.234 -6.413 -0.542) 6.440 6.430 ( -2.320 -1.867 -0.429) 3.009 7.372 ( -1.538 2.494 -0.691) 3.011 8.017 ( -3.121 2.038 0.859) 3.825 8.532 ( 4.330 -7.842 3.949) 9.790 ======================= 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| 2.247 ( -4.641 0.628 -2.316) 5.225 2.363 ( -6.313 3.715 -1.212) 7.425 2.753 ( -1.108 -1.339 -5.117) 5.404 2.984 ( -5.829 8.339 0.336) 10.180 3.572 ( -2.205 0.388 2.427) 3.302 3.998 ( -6.323 10.197 0.920) 12.034 4.071 ( 0.612 -5.195 -1.210) 5.369 4.750 ( -0.726 -3.298 1.079) 3.545 4.803 ( -3.505 -5.635 0.025) 6.636 6.011 ( 3.216 1.623 0.155) 3.606 6.226 ( 5.912 -3.316 -0.331) 6.786 6.425 ( 2.451 0.920 -0.589) 2.683 7.377 ( -0.925 2.672 -0.492) 2.870 8.027 ( 0.893 3.995 1.140) 4.249 8.519 ( 3.243 -8.056 3.535) 9.376 ======================= 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| 2.116 ( -11.649 0.874 -0.627) 11.699 2.271 ( -7.898 2.661 -2.232) 8.628 2.700 ( -3.647 -0.494 -9.931) 10.591 2.952 ( -5.478 4.811 1.065) 7.368 3.493 ( -4.683 -2.893 4.285) 6.976 3.871 ( -11.816 0.541 2.556) 12.101 4.055 ( -4.091 0.583 -2.048) 4.612 4.590 ( -9.358 -8.086 1.727) 12.487 4.699 ( -3.431 -1.968 -0.899) 4.057 6.149 ( 8.721 4.687 0.431) 9.910 6.332 ( 9.113 -2.418 -0.213) 9.431 6.524 ( 6.765 2.110 -0.859) 7.138 7.392 ( 0.142 1.572 -0.286) 1.604 8.118 ( 3.225 6.079 0.991) 6.952 8.482 ( 1.742 -7.976 3.681) 8.956 ======================= 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| 1.880 ( -16.680 1.884 3.254) 17.099 2.121 ( -13.681 3.223 -3.772) 14.553 2.633 ( -3.503 -0.268 -11.332) 11.864 2.892 ( -5.055 1.258 -0.506) 5.234 3.370 ( -5.379 -4.406 5.523) 8.880 3.628 ( -14.452 -3.313 2.001) 14.961 3.897 ( -14.697 1.824 -0.150) 14.811 4.329 ( -12.309 -5.137 1.561) 13.428 4.665 ( 0.851 -0.601 -1.432) 1.771 6.378 ( 12.153 3.690 0.446) 12.708 6.487 ( 11.221 -1.420 -0.495) 11.321 6.679 ( 8.325 1.925 -1.000) 8.603 7.413 ( 1.197 0.300 -0.211) 1.252 8.229 ( 2.173 4.440 -0.869) 5.019 8.427 ( 0.107 -4.886 5.690) 7.501 ======================= 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| 2.155 ( 8.156 8.435 2.265) 11.950 2.313 ( 4.395 5.534 -0.340) 7.075 2.706 ( 2.722 2.545 -10.368) 11.018 3.005 ( 3.454 6.323 0.072) 7.205 3.443 ( 1.722 7.492 4.017) 8.673 3.821 ( 3.120 10.701 -0.291) 11.150 4.122 ( 6.321 5.296 -1.077) 8.316 4.477 ( 2.995 8.362 2.038) 9.113 4.683 ( 2.203 2.631 -0.709) 3.504 6.220 ( -4.527 -7.882 0.244) 9.093 6.281 ( -5.571 -8.893 -0.500) 10.506 6.549 ( -3.539 -6.667 -0.646) 7.576 7.405 ( -0.113 0.424 -0.526) 0.685 8.200 ( -3.290 -1.137 -0.307) 3.495 8.383 ( 0.677 -3.861 5.349) 6.631 ======================= 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| 2.290 ( 1.834 2.093 0.158) 2.788 2.437 ( 2.707 7.206 0.499) 7.714 2.743 ( 0.588 -1.079 -4.550) 4.713 3.120 ( 0.365 9.140 0.603) 9.167 3.566 ( 2.644 7.853 1.054) 8.353 3.927 ( 1.935 1.723 -2.731) 3.764 4.221 ( -0.879 6.799 0.122) 6.857 4.607 ( 5.789 2.550 1.386) 6.476 4.760 ( 3.592 -0.317 0.201) 3.612 6.059 ( -5.949 -3.342 -0.252) 6.828 6.152 ( -0.464 -7.618 -0.620) 7.657 6.442 ( -2.420 -3.772 -0.244) 4.488 7.414 ( -0.362 2.012 -0.712) 2.164 8.118 ( -5.460 1.699 1.135) 5.830 8.371 ( 4.142 -7.621 3.921) 9.519 ======================= 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| 2.304 ( -1.301 1.037 -0.623) 1.777 2.500 ( -3.749 5.447 -0.312) 6.620 2.732 ( 1.146 -2.414 -2.213) 3.470 3.174 ( -4.888 8.539 1.270) 9.920 3.641 ( -2.520 4.828 -0.369) 5.458 3.955 ( 4.333 -4.647 -2.967) 7.013 4.238 ( -7.089 10.003 0.766) 12.284 4.706 ( 3.337 -0.876 0.698) 3.520 4.762 ( 0.823 -6.143 0.797) 6.249 5.992 ( 0.067 0.472 -0.436) 0.646 6.109 ( 2.830 -4.812 -0.768) 5.635 6.400 ( 0.436 -0.994 -0.100) 1.090 7.424 ( -1.196 2.296 -0.690) 2.679 8.077 ( -2.025 4.027 1.703) 4.819 8.366 ( 4.419 -8.373 3.292) 10.023 ======================= 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| 2.269 ( -4.502 1.320 -0.485) 4.717 2.427 ( -7.857 2.223 0.194) 8.168 2.734 ( -0.093 -0.321 -5.542) 5.552 3.121 ( -8.060 4.223 1.426) 9.210 3.578 ( -6.696 0.258 1.029) 6.779 3.964 ( -0.276 -4.583 -1.582) 4.856 4.187 ( -7.756 7.515 -0.529) 10.813 4.635 ( -4.623 -6.136 2.233) 8.000 4.738 ( -1.547 -1.022 -0.666) 1.970 6.064 ( 5.749 3.219 -0.057) 6.590 6.154 ( 7.150 -3.751 -0.578) 8.095 6.439 ( 4.321 0.467 -0.341) 4.359 7.417 ( -1.383 1.057 -0.589) 1.838 8.128 ( 2.054 5.175 1.375) 5.735 8.358 ( 3.609 -6.787 3.584) 8.481 ======================= 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| 2.318 ( 0.636 0.798 -0.063) 1.023 2.571 ( 3.521 5.742 0.015) 6.736 2.694 ( -1.952 -3.415 -1.640) 4.262 3.268 ( 2.588 4.538 2.409) 5.753 3.710 ( 3.830 6.321 -1.596) 7.561 3.873 ( -3.509 -5.110 -2.869) 6.830 4.381 ( 4.208 6.617 -1.038) 7.911 4.648 ( 0.087 2.081 1.882) 2.807 4.709 ( -1.480 -4.219 0.607) 4.512 6.014 ( -1.083 -1.336 -0.712) 1.861 6.042 ( -1.472 -2.888 -0.879) 3.359 6.391 ( -0.711 -1.299 0.104) 1.484 7.449 ( 0.595 1.093 -0.720) 1.438 8.151 ( 0.687 1.591 2.047) 2.682 8.246 ( -2.193 -4.260 3.042) 5.676 ======================= 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| 1.092 ( 0.000 -0.000 26.500) 26.500 1.092 ( 0.000 0.000 26.500) 26.500 1.717 ( 0.000 0.000 44.072) 44.072 2.396 ( 0.000 -0.000 -14.170) 14.170 2.396 ( 0.000 0.000 -14.170) 14.170 3.142 ( 0.000 -0.000 3.303) 3.303 3.142 ( 0.000 0.000 3.303) 3.303 3.811 ( -0.000 0.000 -28.746) 28.746 5.091 ( -0.000 0.000 4.227) 4.227 6.988 ( 0.000 -0.000 0.763) 0.763 6.988 ( 0.000 -0.000 0.763) 0.763 7.396 ( -0.000 0.000 2.485) 2.485 7.543 ( 0.000 -0.000 -0.822) 0.822 7.543 ( 0.000 0.000 -0.822) 0.822 8.728 ( 0.000 -0.000 1.578) 1.578 ======================= 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| 1.051 ( 4.092 2.363 23.710) 24.177 1.267 ( 10.089 5.825 23.405) 26.144 1.911 ( 14.043 8.108 36.056) 39.535 2.372 ( -0.116 -0.067 -14.502) 14.503 2.546 ( 9.908 5.721 -14.821) 18.724 3.157 ( 1.747 1.009 3.276) 3.847 3.210 ( 4.421 2.553 2.477) 5.674 3.747 ( -3.445 -1.989 -18.965) 19.378 4.923 ( -9.864 -5.695 4.700) 12.322 6.954 ( -2.321 -1.340 0.631) 2.753 7.051 ( -0.365 -0.211 -2.268) 2.307 7.426 ( -8.926 -5.153 -0.595) 10.324 7.550 ( -0.225 -0.130 -0.701) 0.748 7.554 ( 12.781 7.379 -0.880) 14.784 8.691 ( -1.625 -0.938 4.558) 4.929 ======================= 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| 1.301 ( 16.269 9.393 10.435) 21.489 1.532 ( 12.514 7.225 18.024) 23.101 2.255 ( 13.856 8.000 20.219) 25.784 2.387 ( 1.371 0.791 -13.208) 13.302 2.793 ( 10.871 6.277 -12.380) 17.631 3.226 ( 4.272 2.467 2.866) 5.705 3.310 ( 5.124 2.958 0.864) 5.980 3.774 ( 6.729 3.885 -4.452) 8.955 4.749 ( -5.332 -3.078 -0.010) 6.157 6.882 ( -3.983 -2.300 0.222) 4.604 6.947 ( -7.721 -4.458 -0.645) 8.939 7.171 ( -12.177 -7.031 -1.079) 14.103 7.529 ( -1.612 -0.931 -0.250) 1.879 7.833 ( 9.571 5.526 -2.535) 11.338 8.691 ( 1.482 0.856 5.903) 6.146 ======================= 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| 1.720 ( 18.831 10.872 1.638) 21.806 1.821 ( 12.229 7.060 11.814) 18.411 2.430 ( 2.287 1.320 -10.232) 10.567 2.462 ( 3.751 2.165 -3.154) 5.358 3.045 ( 11.006 6.354 0.874) 12.739 3.350 ( 6.440 3.718 2.201) 7.755 3.518 ( 13.463 7.773 2.276) 15.711 4.009 ( 12.387 7.152 0.455) 14.311 4.660 ( -2.594 -1.498 -2.057) 3.634 6.718 ( -11.902 -6.872 0.765) 13.765 6.771 ( -5.661 -3.268 -0.041) 6.537 6.909 ( -10.380 -5.993 -1.851) 12.128 7.477 ( -2.851 -1.646 0.121) 3.294 7.978 ( 3.433 1.982 -1.125) 4.120 8.740 ( 2.384 1.376 5.397) 6.059 ======================= 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| 2.068 ( 8.677 5.010 4.241) 10.880 2.104 ( 12.913 7.455 0.849) 14.935 2.495 ( 3.593 2.075 -5.135) 6.601 2.497 ( 1.587 0.916 -15.830) 15.936 3.269 ( 8.275 4.778 7.350) 12.055 3.510 ( 7.156 4.131 1.684) 8.433 3.879 ( 15.800 9.122 2.020) 18.356 4.301 ( 12.560 7.251 0.864) 14.529 4.637 ( 1.272 0.734 -1.332) 1.983 6.432 ( -12.356 -7.134 1.152) 14.314 6.628 ( -6.598 -3.809 0.110) 7.619 6.689 ( -8.969 -5.178 -1.967) 10.542 7.405 ( -3.266 -1.886 0.115) 3.773 8.011 ( -0.169 -0.098 -0.121) 0.229 8.785 ( 1.414 0.816 4.893) 5.158 ======================= 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| 2.196 ( 2.430 1.403 -3.146) 4.215 2.246 ( 0.622 0.359 -1.250) 1.441 2.600 ( 5.335 3.080 0.365) 6.171 2.602 ( 6.196 3.577 -14.543) 16.207 3.440 ( 7.177 4.143 8.267) 11.705 3.662 ( 5.696 3.289 1.573) 6.763 4.130 ( 4.951 2.859 -1.002) 5.805 4.565 ( 10.054 5.805 0.875) 11.642 4.761 ( 9.198 5.310 0.516) 10.633 6.176 ( -9.429 -5.444 1.199) 10.953 6.482 ( -5.694 -3.288 0.515) 6.595 6.495 ( -7.796 -4.501 -1.996) 9.221 7.336 ( -2.465 -1.423 -0.187) 2.852 7.989 ( -1.283 -0.741 0.391) 1.532 8.803 ( 0.127 0.073 4.602) 4.604 ======================= 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| 2.193 ( -2.346 -1.354 -5.124) 5.796 2.219 ( -2.124 -1.226 -4.161) 4.830 2.686 ( 0.445 0.257 -8.201) 8.217 2.717 ( 4.378 2.528 1.308) 5.222 3.605 ( 6.795 3.923 6.841) 10.409 3.755 ( 2.101 1.213 1.711) 2.969 4.154 ( -1.209 -0.698 -2.742) 3.077 4.749 ( 5.533 3.194 1.191) 6.499 4.940 ( 3.689 2.130 0.902) 4.354 6.029 ( -2.964 -1.711 0.613) 3.477 6.355 ( -3.525 -2.035 -1.920) 4.500 6.384 ( -2.550 -1.472 0.841) 3.063 7.300 ( -0.616 -0.356 -0.489) 0.863 7.968 ( -0.264 -0.153 0.597) 0.671 8.795 ( -0.692 -0.399 4.567) 4.636 ======================= 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| 2.099 ( -5.646 -3.260 -3.448) 7.375 2.157 ( -3.524 -2.034 -4.507) 6.072 2.634 ( -4.335 -2.503 -5.675) 7.568 2.789 ( 1.787 1.032 -0.211) 2.075 3.713 ( 1.863 1.075 5.309) 5.729 3.751 ( -2.448 -1.413 1.801) 3.352 4.123 ( -1.156 -0.667 -2.824) 3.123 4.790 ( -2.472 -1.427 0.411) 2.884 4.894 ( -6.764 -3.905 1.380) 7.931 6.030 ( 2.941 1.698 0.600) 3.448 6.368 ( 4.392 2.536 -1.995) 5.450 6.376 ( 1.886 1.089 0.922) 2.365 7.309 ( 1.390 0.802 -0.584) 1.708 7.986 ( 1.886 1.089 0.216) 2.189 8.773 ( -1.248 -0.721 4.988) 5.192 ======================= 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| 1.937 ( -8.453 -4.881 0.059) 9.761 2.041 ( -6.948 -4.012 -3.131) 8.613 2.522 ( -4.618 -2.666 -7.079) 8.862 2.799 ( -0.840 -0.485 -2.361) 2.552 3.651 ( -5.868 -3.388 1.833) 7.019 3.688 ( -3.557 -2.054 3.278) 5.255 4.060 ( -6.302 -3.638 0.132) 7.278 4.626 ( -11.513 -6.647 -0.979) 13.330 4.722 ( -5.765 -3.328 1.048) 6.739 6.174 ( 9.558 5.518 1.174) 11.099 6.465 ( 5.681 3.280 0.685) 6.596 6.509 ( 7.057 4.074 -1.956) 8.380 7.356 ( 2.495 1.441 -0.389) 2.907 8.047 ( 3.027 1.748 -1.036) 3.646 8.735 ( -2.132 -1.231 6.089) 6.568 ======================= 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| 1.716 ( -10.685 -6.169 4.877) 13.267 1.831 ( -11.109 -6.414 0.570) 12.840 2.445 ( -2.074 -1.197 -10.078) 10.358 2.754 ( -2.980 -1.720 -4.840) 5.938 3.501 ( -6.834 -3.946 2.011) 8.144 3.559 ( -8.370 -4.832 1.652) 9.805 3.791 ( -15.721 -9.077 4.115) 18.614 4.326 ( -13.770 -7.950 -0.162) 15.901 4.660 ( -0.052 -0.030 -1.770) 1.771 6.449 ( 13.771 7.951 0.763) 15.920 6.619 ( 7.329 4.231 0.199) 8.465 6.677 ( 7.706 4.449 -1.548) 9.031 7.414 ( 2.406 1.389 0.007) 2.778 8.104 ( 1.380 0.797 -3.068) 3.457 8.673 ( -3.208 -1.852 7.989) 8.806 ======================= 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| 1.459 ( -11.340 -6.547 10.888) 17.030 1.557 ( -12.153 -7.017 7.685) 16.000 2.409 ( -1.844 -1.065 -10.478) 10.692 2.668 ( -4.352 -2.513 -7.544) 9.065 3.207 ( -21.706 -12.532 6.794) 25.968 3.353 ( -5.762 -3.327 2.384) 7.068 3.504 ( -8.315 -4.800 0.009) 9.601 4.020 ( -12.364 -7.138 -0.973) 14.310 4.690 ( 2.327 1.344 -2.200) 3.473 6.760 ( 11.601 6.698 -0.777) 13.418 6.783 ( 6.619 3.822 -0.185) 7.646 6.884 ( 11.467 6.621 -0.677) 13.258 7.462 ( 1.719 0.992 0.288) 2.006 8.082 ( -3.981 -2.298 -5.403) 7.094 8.602 ( -2.431 -1.403 10.205) 10.584 ======================= 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| 1.218 ( -9.037 -5.218 17.955) 20.767 1.306 ( -9.009 -5.201 18.369) 21.110 2.304 ( -9.407 -5.431 3.547) 11.427 2.563 ( -4.642 -2.680 -10.214) 11.535 2.711 ( -18.309 -10.571 0.892) 21.160 3.242 ( -3.937 -2.273 2.778) 5.327 3.346 ( -6.168 -3.561 -0.838) 7.172 3.791 ( -6.521 -3.765 -6.663) 10.055 4.768 ( 4.747 2.741 -0.005) 5.482 6.911 ( 4.314 2.491 -0.084) 4.982 6.955 ( 6.237 3.601 -1.950) 7.461 7.193 ( 13.529 7.811 -0.574) 15.632 7.495 ( 1.225 0.707 0.111) 1.419 7.898 ( -12.043 -6.953 -5.678) 15.021 8.589 ( 1.575 0.910 10.000) 10.164 ======================= 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| 1.073 ( -3.034 -1.752 24.443) 24.693 1.167 ( -3.268 -1.887 26.544) 26.811 1.952 ( -17.345 -10.014 32.772) 38.408 2.451 ( -6.112 -3.529 -15.090) 16.659 2.464 ( -3.767 -2.175 -12.559) 13.291 3.172 ( -2.166 -1.251 3.092) 3.977 3.207 ( -5.439 -3.140 2.360) 6.710 3.755 ( 2.647 1.528 -19.703) 19.939 4.928 ( 9.336 5.390 4.611) 11.726 6.978 ( 1.595 0.921 0.420) 1.890 7.039 ( 0.040 0.023 -2.703) 2.703 7.442 ( 6.710 3.874 -0.301) 7.754 7.521 ( 1.075 0.621 -0.444) 1.319 7.577 ( -12.729 -7.349 -1.877) 14.817 8.666 ( 4.352 2.513 5.759) 7.644 ======================= 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| 1.186 ( 8.302 10.646 15.869) 20.835 1.356 ( 12.854 4.973 21.730) 25.732 2.200 ( 5.327 15.112 17.239) 23.536 2.453 ( -2.260 8.783 -8.906) 12.711 2.673 ( 10.027 8.130 -11.389) 17.214 3.217 ( 1.579 3.997 2.591) 5.018 3.294 ( 2.153 6.228 0.574) 6.614 3.748 ( 1.318 3.821 -8.597) 9.499 4.792 ( -4.141 -5.827 1.170) 7.244 6.921 ( -3.133 -2.767 0.200) 4.185 6.990 ( -3.258 -5.701 -1.668) 6.775 7.257 ( -8.193 -11.869 -0.668) 14.438 7.508 ( 0.428 -2.114 -0.569) 2.230 7.811 ( 5.960 14.520 -3.629) 16.110 8.638 ( 2.228 -3.345 7.541) 8.545 ======================= 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| 1.534 ( 16.067 13.254 4.258) 21.259 1.656 ( 14.682 6.486 15.577) 22.367 2.350 ( 2.858 1.997 -5.824) 6.789 2.547 ( -0.427 10.631 -3.674) 11.256 2.950 ( 10.105 11.868 -1.131) 15.628 3.300 ( 3.864 4.335 2.204) 6.211 3.439 ( 6.535 10.038 0.896) 12.011 3.904 ( 8.409 8.817 -0.667) 12.202 4.690 ( -3.010 -2.606 -1.761) 4.354 6.811 ( -6.286 -6.787 0.692) 9.277 6.827 ( -6.769 -6.277 -0.617) 9.252 6.993 ( -8.342 -10.112 -1.558) 13.201 7.482 ( -0.708 -2.755 -0.249) 2.856 7.999 ( 1.609 9.369 -2.207) 9.759 8.669 ( 4.285 -2.685 6.720) 8.410 ======================= 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| 1.924 ( 14.232 8.366 4.283) 17.055 1.978 ( 13.230 10.006 4.534) 17.196 2.393 ( 2.752 -1.148 -10.941) 11.340 2.608 ( -2.503 8.333 -8.736) 12.329 3.210 ( 6.523 9.986 5.714) 13.225 3.447 ( 6.558 6.230 1.965) 9.256 3.725 ( 13.080 12.034 1.953) 17.880 4.169 ( 11.371 8.605 1.070) 14.300 4.635 ( -0.991 -0.907 -1.996) 2.406 6.558 ( -11.090 -8.819 0.878) 14.196 6.667 ( -5.372 -7.788 -0.272) 9.465 6.782 ( -7.428 -6.006 -1.734) 9.709 7.431 ( -2.066 -2.297 -0.026) 3.089 8.060 ( -2.424 5.257 -0.510) 5.811 8.717 ( 4.518 -3.523 5.534) 7.966 ======================= 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| 2.168 ( 6.339 5.644 1.916) 8.701 2.216 ( 3.901 3.149 -0.512) 5.039 2.484 ( 8.110 3.012 -11.072) 14.051 2.660 ( -1.260 9.546 -7.237) 12.045 3.382 ( 4.936 6.242 7.652) 11.040 3.623 ( 5.504 7.240 1.372) 9.198 4.043 ( 9.825 6.544 0.213) 11.807 4.442 ( 11.044 6.661 1.048) 12.940 4.670 ( 5.390 2.572 -0.451) 5.989 6.287 ( -10.544 -7.180 1.050) 12.800 6.496 ( -4.639 -8.581 -0.376) 9.762 6.604 ( -7.538 -4.031 -1.280) 8.643 7.372 ( -2.677 -1.036 -0.148) 2.874 8.040 ( -3.784 2.499 0.370) 4.550 8.747 ( 3.566 -4.501 4.822) 7.498 ======================= 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| 2.223 ( -1.863 0.682 -4.414) 4.839 2.269 ( -0.743 3.449 -1.864) 3.990 2.645 ( 4.895 2.667 -6.714) 8.727 2.747 ( -0.157 8.975 -2.882) 9.428 3.525 ( 5.839 4.013 6.672) 9.733 3.766 ( 2.560 7.155 1.572) 7.761 4.149 ( 0.709 -0.743 -2.075) 2.316 4.665 ( 8.246 4.103 1.272) 9.297 4.851 ( 8.910 3.007 0.513) 9.417 6.077 ( -6.244 -4.327 0.850) 7.644 6.348 ( -2.889 -7.306 -0.663) 7.885 6.457 ( -5.542 -1.863 -0.612) 5.879 7.327 ( -2.104 0.600 -0.434) 2.231 7.998 ( -2.771 1.394 0.777) 3.198 8.751 ( 2.546 -5.035 4.509) 7.222 ======================= 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| 2.178 ( -4.042 0.504 -3.564) 5.412 2.243 ( -5.649 3.212 -3.838) 7.547 2.674 ( -2.159 -1.141 -5.932) 6.415 2.820 ( -0.948 7.315 0.200) 7.379 3.638 ( 3.948 -0.288 4.536) 6.020 3.848 ( -1.732 7.540 2.383) 8.095 4.118 ( -0.829 -2.969 -2.982) 4.289 4.786 ( 2.369 0.397 1.115) 2.649 4.925 ( -1.007 -3.550 0.873) 3.792 6.006 ( 0.553 -0.537 0.319) 0.834 6.284 ( 2.715 -3.622 -0.852) 4.606 6.394 ( -0.949 1.072 -0.199) 1.446 7.316 ( -0.565 1.913 -0.622) 2.089 7.987 ( -0.261 1.998 0.770) 2.157 8.738 ( 1.840 -5.193 4.613) 7.186 ======================= 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| 2.082 ( -8.594 1.362 -0.493) 8.715 2.152 ( -7.695 1.717 -4.186) 8.927 2.580 ( -5.333 -2.863 -6.139) 8.622 2.848 ( -2.807 4.579 -1.097) 5.482 3.637 ( -0.963 -4.356 3.226) 5.506 3.835 ( -7.593 5.285 2.319) 9.537 4.083 ( -0.541 -3.335 -1.791) 3.824 4.733 ( -6.873 -4.279 -0.749) 8.131 4.785 ( -6.640 -6.323 1.861) 9.356 6.079 ( 6.538 3.339 0.810) 7.385 6.358 ( 7.301 -0.982 -0.442) 7.380 6.450 ( 4.597 3.526 -0.792) 5.847 7.343 ( 1.062 2.243 -0.583) 2.549 8.031 ( 1.956 3.494 0.031) 4.004 8.711 ( 1.069 -5.316 5.325) 7.600 ======================= 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| 1.911 ( -12.891 2.026 3.808) 13.593 1.997 ( -11.694 -0.061 -2.719) 12.006 2.471 ( -3.410 -2.542 -8.738) 9.718 2.816 ( -4.453 1.708 -3.445) 5.884 3.541 ( -4.279 -5.063 2.709) 7.161 3.707 ( -10.301 0.561 1.253) 10.392 3.955 ( -10.605 -5.638 2.010) 12.178 4.481 ( -12.965 -7.475 -0.060) 14.966 4.666 ( -2.094 -2.225 -0.683) 3.130 6.290 ( 12.042 5.771 0.954) 13.388 6.495 ( 9.009 0.134 -0.232) 9.013 6.596 ( 7.189 4.063 -1.174) 8.341 7.389 ( 1.967 1.540 -0.326) 2.520 8.106 ( 1.624 4.358 -1.560) 4.906 8.667 ( -0.103 -5.272 6.844) 8.640 ======================= 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| 1.690 ( -15.649 3.394 8.236) 18.007 1.755 ( -15.098 -0.990 1.959) 15.257 2.416 ( -1.014 -1.810 -10.904) 11.100 2.736 ( -5.252 -0.494 -6.232) 8.165 3.394 ( -8.371 -6.199 3.067) 10.859 3.467 ( -14.421 -5.415 2.985) 15.691 3.668 ( -14.219 -2.014 2.273) 14.540 4.180 ( -13.603 -6.173 0.237) 14.940 4.658 ( 1.802 -0.296 -2.244) 2.893 6.582 ( 14.682 4.878 0.378) 15.476 6.664 ( 9.846 0.772 -0.352) 9.882 6.767 ( 8.191 3.869 -1.233) 9.142 7.435 ( 2.073 0.492 -0.061) 2.131 8.145 ( -2.322 2.859 -3.786) 5.281 8.611 ( -0.887 -3.418 9.042) 9.707 ======================= 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| 1.438 ( -17.365 2.850 8.556) 19.568 1.505 ( -13.614 3.051 14.667) 20.243 2.370 ( -3.029 -2.409 -7.841) 8.744 2.630 ( -6.011 -2.146 -7.714) 10.013 2.989 ( -22.219 -7.610 5.631) 24.152 3.303 ( -5.098 -1.432 2.077) 5.688 3.453 ( -9.984 -1.352 -0.374) 10.082 3.910 ( -11.525 -3.431 -1.636) 12.136 4.704 ( 3.730 -0.021 -1.790) 4.137 6.823 ( 8.379 0.758 0.244) 8.416 6.843 ( 9.467 1.377 -1.204) 9.642 6.987 ( 14.236 2.920 -0.941) 14.563 7.471 ( 1.869 0.164 -0.128) 1.881 8.054 ( -9.357 -1.466 -4.800) 10.618 8.591 ( 0.123 1.522 9.715) 9.834 ======================= 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| 1.790 ( 11.807 10.772 6.096) 17.106 1.823 ( 16.204 11.488 5.367) 20.575 2.381 ( -0.655 1.340 -11.010) 11.111 2.708 ( 0.372 6.753 -7.557) 10.141 3.259 ( 2.582 15.814 5.295) 16.876 3.413 ( 4.877 8.123 2.154) 9.716 3.670 ( 8.522 12.436 1.057) 15.113 4.110 ( 6.424 11.635 0.941) 13.324 4.648 ( -1.714 -1.615 -2.268) 3.270 6.625 ( -7.508 -10.966 0.713) 13.309 6.668 ( -5.436 -9.944 -0.655) 11.352 6.813 ( -3.985 -7.873 -1.569) 8.963 7.436 ( -1.170 -1.792 -0.241) 2.154 8.156 ( -0.303 5.614 -2.391) 6.110 8.604 ( 2.532 -3.258 7.895) 8.908 ======================= 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| 2.077 ( 10.501 7.410 5.331) 13.914 2.173 ( 9.602 8.432 0.450) 12.786 2.406 ( 3.349 2.969 -12.570) 13.343 2.784 ( -0.666 9.430 -6.241) 11.328 3.402 ( 1.574 8.378 6.350) 10.630 3.605 ( 5.718 9.648 0.665) 11.235 3.956 ( 9.586 10.197 0.402) 14.002 4.343 ( 8.372 8.856 1.684) 12.302 4.630 ( 1.206 0.642 -1.430) 1.978 6.384 ( -9.112 -8.372 0.560) 12.387 6.476 ( -4.454 -10.620 -0.372) 11.523 6.664 ( -5.264 -6.328 -1.294) 8.332 7.399 ( -1.524 -0.905 -0.294) 1.797 8.156 ( -4.712 3.931 -0.189) 6.140 8.614 ( 4.163 -6.275 5.898) 9.566 ======================= 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| 2.249 ( 1.577 1.643 -0.582) 2.351 2.300 ( 2.198 6.971 -0.477) 7.325 2.575 ( 7.483 4.835 -8.191) 12.102 2.875 ( -1.317 11.954 -3.493) 12.524 3.504 ( 2.322 5.782 5.956) 8.620 3.782 ( 4.489 7.869 0.039) 9.059 4.129 ( 2.427 2.785 -1.391) 3.948 4.561 ( 8.485 5.218 1.748) 10.113 4.729 ( 7.575 2.840 -0.242) 8.093 6.155 ( -8.496 -5.927 0.605) 10.377 6.314 ( -2.724 -9.318 -0.452) 9.719 6.517 ( -4.969 -4.527 -0.871) 6.778 7.370 ( -1.697 0.826 -0.491) 1.950 8.094 ( -5.643 2.754 0.996) 6.357 8.620 ( 4.574 -7.891 4.702) 10.261 ======================= 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| 2.247 ( -2.402 1.943 -2.460) 3.949 2.370 ( -2.644 6.164 -1.250) 6.823 2.681 ( 1.239 0.764 -5.400) 5.592 2.960 ( -3.226 12.138 -0.582) 12.573 3.593 ( 2.432 2.795 3.544) 5.127 3.911 ( 3.113 5.236 -0.008) 6.091 4.130 ( -3.140 0.750 -1.502) 3.561 4.722 ( 5.745 1.548 1.609) 6.163 4.861 ( 4.670 -2.170 0.155) 5.152 6.008 ( -2.840 -2.529 0.187) 3.807 6.208 ( 0.254 -6.607 -0.722) 6.651 6.421 ( -2.268 -1.539 -0.384) 2.768 7.359 ( -1.482 2.388 -0.690) 2.894 8.040 ( -3.272 2.855 1.423) 4.570 8.615 ( 4.239 -8.334 4.298) 10.291 ======================= 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| 2.211 ( -4.507 2.534 -1.359) 5.346 2.337 ( -7.736 5.760 -1.479) 9.758 2.643 ( -4.325 -1.801 -5.555) 7.266 2.992 ( -5.719 9.241 0.088) 10.868 3.619 ( -0.460 -1.268 2.481) 2.824 4.003 ( 2.395 3.628 -0.117) 4.348 4.050 ( -6.804 0.138 -1.131) 6.899 4.766 ( -0.638 -2.066 0.842) 2.321 4.814 ( -4.067 -7.088 0.744) 8.205 6.014 ( 3.840 1.462 0.121) 4.111 6.215 ( 6.239 -3.500 -0.817) 7.200 6.416 ( 2.033 1.066 -0.316) 2.317 7.365 ( -0.723 2.600 -0.746) 2.800 8.050 ( 0.243 4.509 1.193) 4.671 8.600 ( 3.652 -8.224 4.576) 10.095 ======================= 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| 2.131 ( -8.527 3.194 1.848) 9.291 2.229 ( -11.071 5.447 -1.665) 12.450 2.525 ( -5.988 -2.485 -8.025) 10.317 2.946 ( -7.232 4.319 -1.661) 8.586 3.564 ( -3.157 -2.700 3.263) 5.283 3.893 ( -10.319 -2.108 -0.553) 10.547 4.036 ( -2.847 1.453 0.187) 3.202 4.613 ( -10.082 -6.822 0.586) 12.188 4.691 ( -3.741 -2.890 0.140) 4.729 6.158 ( 9.074 4.317 0.563) 10.064 6.324 ( 9.266 -2.553 -0.571) 9.628 6.508 ( 6.349 2.234 -0.739) 6.771 7.383 ( 0.415 1.461 -0.617) 1.640 8.127 ( 1.952 5.858 0.077) 6.175 8.578 ( 2.826 -7.311 5.707) 9.696 ======================= 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| 1.981 ( -12.744 4.165 6.578) 14.934 2.058 ( -15.642 5.932 -1.768) 16.822 2.422 ( -2.684 -2.172 -10.705) 11.248 2.839 ( -7.154 -0.210 -4.665) 8.543 3.462 ( -5.590 -3.015 4.136) 7.579 3.657 ( -12.979 -4.817 0.728) 13.863 3.909 ( -12.869 1.191 1.260) 12.985 4.357 ( -12.639 -4.180 1.224) 13.369 4.634 ( -0.264 -0.953 -1.574) 1.859 6.387 ( 12.282 3.477 0.513) 12.774 6.478 ( 11.007 -1.567 -0.440) 11.127 6.658 ( 8.047 1.905 -1.147) 8.349 7.407 ( 1.414 0.146 -0.381) 1.471 8.198 ( -0.085 3.031 -1.822) 3.537 8.564 ( 2.175 -3.031 7.607) 8.472 ======================= 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| 2.201 ( 6.701 4.551 2.095) 8.367 2.315 ( 5.759 6.677 0.839) 8.857 2.507 ( 5.415 6.160 -10.041) 12.965 2.976 ( 3.185 9.550 -2.532) 10.381 3.532 ( 1.493 4.881 4.919) 7.089 3.805 ( 1.188 9.250 -1.486) 9.444 4.103 ( 5.948 4.701 -0.773) 7.621 4.519 ( 3.271 8.686 2.079) 9.511 4.668 ( 2.767 3.087 -0.750) 4.213 6.225 ( -4.689 -8.152 0.269) 9.409 6.272 ( -5.645 -8.953 -0.390) 10.591 6.534 ( -3.288 -6.269 -0.831) 7.128 7.394 ( -0.302 0.266 -0.582) 0.708 8.198 ( -1.828 -0.128 0.103) 1.836 8.495 ( -0.705 -4.861 5.877) 7.659 ======================= 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| 2.285 ( 0.587 1.930 -0.598) 2.104 2.445 ( 1.643 7.286 0.358) 7.478 2.647 ( 4.019 2.134 -5.245) 6.944 3.122 ( 0.351 12.248 -0.209) 12.255 3.606 ( 1.262 4.453 2.912) 5.468 3.872 ( 1.743 -0.093 -2.886) 3.373 4.212 ( 0.370 6.668 -0.958) 6.746 4.644 ( 4.625 3.119 2.266) 6.021 4.759 ( 4.417 -0.214 -0.318) 4.434 6.055 ( -6.081 -4.071 -0.142) 7.319 6.140 ( -0.701 -7.874 -0.640) 7.931 6.437 ( -2.230 -3.261 -0.324) 3.963 7.400 ( -0.432 1.909 -0.762) 2.100 8.146 ( -4.742 2.501 1.671) 5.616 8.453 ( 3.344 -8.291 4.342) 9.939 ======================= 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| 2.291 ( -1.945 2.126 -0.696) 2.964 2.496 ( -3.744 6.100 0.051) 7.157 2.676 ( -0.749 -1.147 -3.497) 3.756 3.201 ( -5.373 10.859 1.418) 12.198 3.639 ( -1.585 2.063 0.184) 2.608 3.898 ( 4.812 -4.886 -2.831) 7.419 4.242 ( -5.910 8.396 -0.325) 10.273 4.727 ( 2.980 -0.713 1.443) 3.387 4.775 ( 0.668 -5.693 0.534) 5.757 5.982 ( 0.425 0.007 -0.502) 0.657 6.091 ( 2.917 -5.037 -0.957) 5.899 6.399 ( 0.231 -0.651 -0.003) 0.691 7.409 ( -1.121 2.234 -0.858) 2.642 8.115 ( -2.422 4.711 2.129) 5.709 8.438 ( 4.679 -8.866 3.922) 10.765 ======================= 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| 2.264 ( -3.809 2.308 -0.108) 4.455 2.439 ( -7.954 3.402 1.167) 8.730 2.616 ( -5.054 -0.206 -6.273) 8.058 3.142 ( -9.782 4.245 0.461) 10.673 3.605 ( -3.281 0.301 1.866) 3.786 3.917 ( 1.556 -5.342 -3.102) 6.370 4.182 ( -8.182 5.891 -0.136) 10.083 4.676 ( -4.601 -5.478 1.887) 7.399 4.730 ( -2.130 -0.873 -0.179) 2.309 6.062 ( 6.413 2.949 -0.193) 7.061 6.141 ( 7.559 -3.741 -0.725) 8.465 6.433 ( 3.762 0.586 -0.261) 3.816 7.404 ( -1.209 0.987 -0.798) 1.752 8.156 ( 0.857 4.880 1.402) 5.149 8.441 ( 4.697 -6.305 4.647) 9.133 ======================= 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| 2.317 ( 0.752 0.987 -0.085) 1.244 2.574 ( 2.650 4.983 0.299) 5.651 2.656 ( 0.038 -1.072 -2.288) 2.527 3.321 ( 3.251 6.284 2.824) 7.618 3.682 ( 2.825 3.348 -1.132) 4.525 3.808 ( -3.748 -4.585 -3.636) 6.949 4.354 ( 3.423 5.471 -1.727) 6.680 4.688 ( -0.208 1.568 2.061) 2.599 4.723 ( -0.492 -2.730 0.787) 2.884 5.998 ( -1.412 -1.703 -0.851) 2.370 6.024 ( -1.500 -3.120 -0.976) 3.597 6.394 ( -0.561 -1.040 0.167) 1.193 7.433 ( 0.557 1.047 -0.907) 1.493 8.197 ( 1.229 2.498 2.517) 3.753 8.313 ( -2.696 -5.113 3.647) 6.834 ======================= 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| 1.520 ( 0.000 -0.000 17.153) 17.153 1.520 ( 0.000 0.000 17.153) 17.153 2.124 ( 0.000 -0.000 -12.895) 12.895 2.124 ( 0.000 0.000 -12.895) 12.895 2.505 ( 0.000 -0.000 40.314) 40.314 3.185 ( 0.000 -0.000 1.164) 1.164 3.185 ( 0.000 0.000 1.164) 1.164 3.213 ( 0.000 0.000 -35.232) 35.232 5.142 ( 0.000 0.000 1.346) 1.346 6.999 ( 0.000 0.000 0.357) 0.357 6.999 ( -0.000 0.000 0.357) 0.357 7.432 ( -0.000 0.000 1.085) 1.085 7.531 ( 0.000 -0.000 -0.383) 0.383 7.531 ( 0.000 0.000 -0.383) 0.383 8.750 ( -0.000 -0.000 0.688) 0.688 ======================= 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| 1.476 ( 0.139 0.080 19.655) 19.656 1.621 ( 5.522 3.188 10.581) 12.354 2.120 ( 1.798 1.038 -8.713) 8.957 2.221 ( 5.121 2.957 -13.480) 14.720 2.606 ( 8.423 4.863 32.222) 33.658 3.141 ( 0.256 0.148 -17.242) 17.245 3.202 ( 1.744 1.007 1.469) 2.493 3.388 ( 10.954 6.325 -10.448) 16.406 4.987 ( -10.677 -6.164 1.871) 12.470 6.968 ( -2.406 -1.389 0.786) 2.887 7.028 ( -0.460 -0.265 -0.732) 0.904 7.419 ( -8.838 -5.102 0.076) 10.205 7.534 ( -0.158 -0.091 -0.899) 0.917 7.555 ( 10.230 5.906 0.425) 11.820 8.743 ( -0.191 -0.110 1.192) 1.212 ======================= 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| 1.558 ( 7.219 4.168 14.603) 16.814 1.761 ( 6.441 3.719 1.513) 7.590 2.203 ( 5.208 3.007 -1.731) 6.257 2.297 ( 0.894 0.516 -13.635) 13.674 2.868 ( 13.502 7.796 18.519) 24.208 3.236 ( 8.605 4.968 -9.569) 13.795 3.267 ( 3.927 2.267 1.411) 4.749 3.679 ( 13.817 7.977 -3.490) 16.331 4.765 ( -7.599 -4.387 1.102) 8.843 6.891 ( -4.309 -2.488 0.665) 5.020 6.943 ( -6.507 -3.757 -0.205) 7.516 7.159 ( -12.890 -7.442 0.011) 14.884 7.519 ( -1.228 -0.709 -0.777) 1.617 7.810 ( 9.937 5.737 -0.115) 11.475 8.756 ( 1.358 0.784 1.019) 1.870 ======================= 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| 1.795 ( 12.923 7.461 5.188) 15.799 1.906 ( 5.946 3.433 -5.482) 8.786 2.274 ( -2.232 -1.289 -12.879) 13.134 2.346 ( 6.974 4.027 3.986) 8.986 3.172 ( 12.173 7.028 9.770) 17.118 3.381 ( 5.966 3.445 0.997) 6.961 3.529 ( 15.942 9.204 -1.423) 18.464 4.002 ( 14.043 8.108 -0.702) 16.231 4.645 ( -3.101 -1.790 0.196) 3.586 6.737 ( -11.424 -6.595 1.014) 13.230 6.773 ( -5.886 -3.399 0.228) 6.801 6.877 ( -10.768 -6.217 -1.158) 12.487 7.476 ( -2.505 -1.447 -0.233) 2.902 7.973 ( 4.254 2.456 0.577) 4.945 8.799 ( 2.093 1.208 0.564) 2.481 ======================= 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| 2.024 ( 4.139 2.390 -7.902) 9.234 2.117 ( 14.238 8.220 -2.929) 16.700 2.218 ( -2.321 -1.340 -9.020) 9.410 2.509 ( 6.960 4.019 5.718) 9.863 3.414 ( 8.917 5.148 7.570) 12.780 3.532 ( 6.915 3.993 0.595) 8.007 3.897 ( 14.216 8.207 -0.222) 16.416 4.313 ( 12.953 7.478 0.385) 14.961 4.626 ( 2.005 1.157 0.027) 2.315 6.452 ( -12.453 -7.190 0.839) 14.404 6.628 ( -6.536 -3.773 -0.117) 7.547 6.659 ( -8.764 -5.060 -1.039) 10.173 7.408 ( -3.217 -1.857 0.250) 3.723 8.019 ( 0.222 0.128 1.014) 1.046 8.840 ( 1.351 0.780 0.590) 1.668 ======================= 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| 2.091 ( 1.744 1.007 -6.745) 7.039 2.169 ( -1.794 -1.036 -7.433) 7.716 2.414 ( 10.688 6.171 -3.869) 12.933 2.653 ( 5.338 3.082 4.293) 7.512 3.590 ( 6.748 3.896 7.326) 10.695 3.682 ( 5.763 3.327 0.516) 6.675 4.100 ( 3.092 1.785 -1.911) 4.049 4.586 ( 10.590 6.114 1.186) 12.285 4.763 ( 9.136 5.274 -0.419) 10.557 6.194 ( -9.585 -5.534 0.570) 11.083 6.469 ( -7.658 -4.422 -0.582) 8.862 6.486 ( -5.433 -3.137 -0.117) 6.275 7.338 ( -2.691 -1.553 0.322) 3.123 8.003 ( -1.197 -0.691 0.976) 1.692 8.858 ( 0.249 0.144 0.960) 1.003 ======================= 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| 2.104 ( -0.579 -0.334 -3.775) 3.833 2.133 ( -1.427 -0.824 -4.153) 4.468 2.578 ( 3.300 1.905 -3.084) 4.902 2.746 ( 2.691 1.554 1.642) 3.515 3.728 ( 4.972 2.870 5.614) 8.029 3.778 ( 2.245 1.296 0.668) 2.677 4.096 ( -1.834 -1.059 -2.908) 3.598 4.777 ( 5.346 3.086 1.510) 6.355 4.940 ( 4.120 2.379 -0.825) 4.829 6.039 ( -3.402 -1.964 0.385) 3.947 6.329 ( -3.655 -2.110 -0.599) 4.262 6.394 ( -2.275 -1.314 0.205) 2.635 7.295 ( -0.915 -0.528 -0.022) 1.057 7.980 ( -0.490 -0.283 0.600) 0.824 8.856 ( -0.300 -0.173 1.585) 1.622 ======================= 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| 2.066 ( -2.699 -1.559 0.109) 3.119 2.099 ( -1.700 -0.981 -0.902) 2.160 2.566 ( -4.041 -2.333 -1.569) 4.923 2.774 ( -0.265 -0.153 -1.255) 1.292 3.777 ( -2.375 -1.371 0.829) 2.865 3.779 ( -1.225 -0.708 0.829) 1.640 4.076 ( 0.591 0.341 -1.282) 1.452 4.795 ( -4.242 -2.449 -0.226) 4.903 4.918 ( -5.428 -3.134 1.323) 6.406 6.040 ( 3.384 1.954 0.329) 3.922 6.336 ( 4.083 2.357 -1.217) 4.869 6.391 ( 1.974 1.140 0.583) 2.353 7.299 ( 1.265 0.731 -0.461) 1.532 7.987 ( 1.110 0.641 -0.135) 1.288 8.847 ( -0.465 -0.269 2.497) 2.554 ======================= 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| 1.981 ( -4.739 -2.736 4.504) 7.087 2.045 ( -3.351 -1.935 3.956) 5.533 2.422 ( -7.526 -4.345 -3.436) 9.345 2.735 ( -3.030 -1.749 -4.208) 5.472 3.678 ( -5.816 -3.358 0.927) 6.779 3.692 ( -5.674 -3.276 -2.988) 7.201 4.069 ( -3.203 -1.849 1.119) 3.864 4.607 ( -11.110 -6.414 -1.048) 12.871 4.745 ( -7.871 -4.544 1.286) 9.180 6.193 ( 9.627 5.558 0.649) 11.136 6.476 ( 7.349 4.243 -1.280) 8.582 6.479 ( 5.430 3.135 0.645) 6.303 7.347 ( 2.701 1.559 -0.574) 3.171 8.024 ( 1.767 1.020 -1.253) 2.394 8.832 ( -0.951 -0.549 3.657) 3.818 ======================= 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| 1.852 ( -6.398 -3.694 9.139) 11.752 1.928 ( -6.906 -3.987 9.572) 12.458 2.272 ( -4.744 -2.739 -7.788) 9.522 2.639 ( -5.250 -3.031 -7.146) 9.371 3.529 ( -6.763 -3.904 0.916) 7.862 3.530 ( -8.426 -4.865 -4.410) 10.682 3.865 ( -14.323 -8.269 3.210) 16.847 4.320 ( -13.513 -7.802 -0.373) 15.608 4.635 ( -1.346 -0.777 -0.899) 1.795 6.459 ( 12.992 7.501 0.182) 15.003 6.624 ( 6.863 3.963 0.252) 7.929 6.655 ( 8.246 4.761 -0.640) 9.543 7.413 ( 2.831 1.635 -0.194) 3.275 8.050 ( 0.043 0.025 -2.365) 2.365 8.800 ( -1.854 -1.070 4.853) 5.304 ======================= 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| 1.698 ( -6.695 -3.865 13.694) 15.726 1.760 ( -6.826 -3.941 10.883) 13.438 2.203 ( -1.786 -1.031 -7.872) 8.138 2.502 ( -6.557 -3.785 -9.866) 12.436 3.299 ( -12.332 -7.120 -0.681) 14.255 3.384 ( -5.688 -3.284 0.772) 6.613 3.489 ( -16.100 -9.295 0.647) 18.602 4.000 ( -14.188 -8.192 -0.690) 16.398 4.659 ( 3.031 1.750 -1.203) 3.701 6.750 ( 10.956 6.325 -0.449) 12.659 6.778 ( 6.311 3.644 -0.331) 7.295 6.872 ( 11.502 6.641 -0.420) 13.288 7.469 ( 2.004 1.157 0.419) 2.352 8.004 ( -4.557 -2.631 -2.884) 6.001 8.753 ( -1.964 -1.134 5.491) 5.941 ======================= 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| 1.562 ( -4.748 -2.741 17.501) 18.340 1.639 ( -3.585 -2.070 11.725) 12.435 2.169 ( -1.556 -0.899 -6.714) 6.951 2.348 ( -6.600 -3.811 -12.140) 14.334 2.947 ( -16.665 -9.621 16.290) 25.212 3.224 ( -7.049 -4.070 -12.931) 15.280 3.274 ( -3.813 -2.201 0.660) 4.452 3.675 ( -13.896 -8.023 -3.359) 16.393 4.774 ( 7.289 4.208 0.187) 8.418 6.903 ( 4.470 2.581 -0.629) 5.200 6.939 ( 6.013 3.471 -0.027) 6.943 7.173 ( 13.293 7.675 -1.246) 15.400 7.504 ( 1.042 0.602 0.740) 1.413 7.828 ( -10.658 -6.153 -2.154) 12.494 8.724 ( -0.324 -0.187 4.484) 4.500 ======================= 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| 1.495 ( -0.937 -0.541 19.214) 19.244 1.580 ( -2.157 -1.245 13.525) 13.752 2.128 ( -1.696 -0.979 -8.790) 9.006 2.210 ( -5.134 -2.964 -13.532) 14.773 2.622 ( -10.294 -5.943 31.334) 33.513 3.142 ( -0.375 -0.217 -17.543) 17.548 3.209 ( -1.937 -1.119 0.798) 2.375 3.384 ( -10.863 -6.272 -10.448) 16.324 4.989 ( 10.442 6.029 1.644) 12.169 6.979 ( 2.086 1.204 -0.323) 2.430 7.019 ( 0.528 0.305 0.050) 0.612 7.430 ( 8.121 4.688 -0.843) 9.415 7.521 ( 0.533 0.308 0.396) 0.732 7.562 ( -10.307 -5.951 -0.305) 11.905 8.736 ( 0.998 0.576 2.004) 2.312 ======================= 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| 1.518 ( 2.005 4.241 17.081) 17.714 1.684 ( 6.847 3.532 8.578) 11.529 2.159 ( 1.725 2.036 -4.957) 5.630 2.304 ( 2.311 5.508 -13.688) 14.935 2.815 ( 5.832 15.354 21.296) 26.894 3.184 ( 2.952 4.611 -13.074) 14.174 3.257 ( 2.208 4.604 0.458) 5.126 3.590 ( 7.730 13.018 -4.798) 15.882 4.819 ( -5.342 -8.627 1.059) 10.202 6.925 ( -2.643 -3.324 0.182) 4.251 6.974 ( -2.644 -5.213 -0.350) 5.855 7.244 ( -7.949 -12.386 -0.452) 14.724 7.500 ( -0.124 -1.525 -0.250) 1.550 7.772 ( 6.714 12.744 -0.876) 14.431 8.732 ( 0.839 -0.731 2.527) 2.761 ======================= 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| 1.674 ( 9.129 7.378 8.843) 14.696 1.853 ( 6.744 5.860 1.097) 9.002 2.215 ( 3.157 -0.994 -3.017) 4.479 2.382 ( 0.306 7.302 -9.968) 12.360 3.090 ( 8.229 13.378 11.304) 19.351 3.321 ( 5.929 4.651 -0.606) 7.560 3.417 ( 8.723 11.407 -2.815) 14.633 3.876 ( 10.946 11.395 -1.305) 15.855 4.678 ( -3.663 -3.899 0.120) 5.351 6.820 ( -4.939 -5.482 0.326) 7.386 6.827 ( -6.961 -7.453 0.342) 10.204 6.968 ( -9.059 -10.753 -0.820) 14.084 7.476 ( -0.473 -2.525 -0.313) 2.588 7.975 ( 3.278 9.151 -0.277) 9.724 8.751 ( 2.404 -1.333 1.742) 3.255 ======================= 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| 1.947 ( 11.602 7.692 -1.691) 14.022 2.021 ( 5.606 7.990 -2.424) 10.057 2.228 ( 0.234 -1.488 -6.583) 6.753 2.492 ( 2.855 9.160 0.106) 9.595 3.335 ( 7.240 8.751 6.526) 13.099 3.477 ( 6.145 6.197 1.211) 8.811 3.743 ( 13.686 11.485 -0.299) 17.869 4.179 ( 11.861 9.399 0.116) 15.134 4.616 ( -0.553 -0.996 -0.175) 1.153 6.575 ( -10.960 -9.206 0.844) 14.338 6.663 ( -5.460 -8.126 -0.160) 9.792 6.754 ( -7.207 -5.503 -1.032) 9.126 7.432 ( -1.801 -2.329 0.066) 2.945 8.060 ( -1.442 5.423 0.630) 5.647 8.782 ( 3.444 -2.911 1.040) 4.628 ======================= 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| 2.099 ( 1.229 5.175 -7.097) 8.869 2.212 ( -1.346 1.340 -4.613) 4.989 2.287 ( 11.708 8.475 -4.664) 15.187 2.639 ( 3.248 8.876 3.553) 10.097 3.512 ( 5.870 4.583 5.606) 9.321 3.649 ( 5.556 7.468 1.662) 9.456 4.032 ( 8.032 4.824 -1.292) 9.458 4.462 ( 11.182 7.233 0.915) 13.349 4.664 ( 6.198 2.649 -0.207) 6.744 6.304 ( -10.407 -7.455 0.573) 12.815 6.489 ( -4.745 -8.569 -0.239) 9.798 6.585 ( -7.155 -3.730 -0.646) 8.095 7.374 ( -2.675 -1.258 0.294) 2.970 8.053 ( -3.523 2.743 0.970) 4.570 8.805 ( 3.234 -4.274 0.955) 5.444 ======================= 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| 2.137 ( -1.155 3.156 -3.944) 5.181 2.201 ( -3.499 4.679 -5.091) 7.749 2.522 ( 6.876 4.525 -4.062) 9.179 2.763 ( 1.009 7.987 2.509) 8.432 3.636 ( 5.313 1.182 4.464) 7.039 3.802 ( 3.008 7.832 2.420) 8.732 4.101 ( -0.360 -1.397 -2.751) 3.106 4.694 ( 8.425 4.470 1.584) 9.668 4.847 ( 8.899 2.597 -0.957) 9.319 6.091 ( -6.466 -4.673 0.485) 7.993 6.338 ( -3.274 -7.147 -0.188) 7.863 6.449 ( -4.875 -1.854 -0.307) 5.224 7.324 ( -2.298 0.322 0.133) 2.324 8.015 ( -2.904 1.617 0.837) 3.428 8.809 ( 2.687 -4.917 1.300) 5.752 ======================= 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| 2.135 ( -2.299 2.628 -0.844) 3.593 2.173 ( -5.767 5.275 -2.876) 8.328 2.595 ( -0.804 -0.171 -2.153) 2.305 2.825 ( -2.152 6.274 0.142) 6.634 3.705 ( 2.648 -2.468 2.074) 4.172 3.896 ( -1.975 7.632 2.292) 8.209 4.056 ( -0.370 -3.014 -2.875) 4.182 4.809 ( 1.261 -0.062 0.933) 1.570 4.931 ( 0.294 -3.173 -0.030) 3.187 6.012 ( 0.548 -0.755 0.207) 0.956 6.268 ( 2.296 -3.416 -0.580) 4.156 6.394 ( -0.624 0.764 0.097) 0.991 7.307 ( -0.747 1.720 -0.277) 1.896 7.999 ( -0.868 2.105 0.392) 2.310 8.803 ( 2.432 -5.017 1.968) 5.913 ======================= 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| 2.102 ( -6.458 2.669 -0.523) 7.008 2.112 ( -5.152 4.283 3.616) 7.614 2.505 ( -6.659 -3.778 -1.829) 7.872 2.813 ( -4.998 3.748 -2.533) 6.741 3.673 ( -1.812 -4.567 0.368) 4.927 3.847 ( -8.704 2.833 -1.440) 9.266 4.065 ( 1.749 -1.240 0.523) 2.207 4.718 ( -8.109 -4.996 -0.998) 9.576 4.819 ( -6.349 -6.208 1.819) 9.064 6.092 ( 7.120 3.301 0.402) 7.858 6.345 ( 7.795 -0.811 -0.781) 7.875 6.444 ( 4.001 3.282 0.086) 5.176 7.331 ( 1.107 2.206 -0.577) 2.535 8.027 ( 0.695 3.444 -0.437) 3.540 8.793 ( 2.154 -4.997 2.933) 6.181 ======================= 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| 1.986 ( -9.578 2.106 4.013) 10.596 2.047 ( -7.237 2.744 8.214) 11.286 2.335 ( -6.722 -4.383 -5.650) 9.814 2.731 ( -6.974 0.820 -5.304) 8.800 3.567 ( -5.062 -4.470 -0.254) 6.758 3.692 ( -10.302 -0.352 -2.417) 10.588 3.998 ( -7.958 -4.632 2.269) 9.484 4.475 ( -12.523 -6.482 -0.544) 14.112 4.661 ( -4.202 -3.531 0.100) 5.490 6.305 ( 11.875 5.392 0.464) 13.051 6.490 ( 9.416 -0.163 -0.265) 9.421 6.581 ( 6.855 4.267 -0.300) 8.080 7.381 ( 2.302 1.568 -0.488) 2.828 8.076 ( -0.039 4.272 -1.510) 4.531 8.775 ( 1.357 -4.824 4.063) 6.452 ======================= 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| 1.818 ( -10.590 -0.293 7.900) 13.215 1.916 ( -10.333 2.848 10.730) 15.166 2.225 ( -2.481 -1.939 -7.764) 8.378 2.596 ( -7.852 -1.734 -8.102) 11.415 3.415 ( -7.966 -4.053 -1.374) 9.043 3.493 ( -10.556 -2.952 -0.290) 10.965 3.714 ( -16.920 -5.323 2.502) 17.913 4.180 ( -14.383 -5.742 -0.089) 15.488 4.625 ( 1.453 -0.294 -1.166) 1.886 6.584 ( 13.970 4.804 -0.116) 14.774 6.661 ( 9.960 0.654 -0.013) 9.981 6.749 ( 8.140 3.628 -0.464) 8.924 7.433 ( 2.497 0.327 -0.095) 2.520 8.087 ( -3.759 3.240 -2.264) 5.455 8.746 ( 0.326 -3.528 4.886) 6.036 ======================= 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| 1.641 ( -8.570 -0.948 11.968) 14.750 1.777 ( -9.188 3.908 9.832) 14.013 2.188 ( -1.244 -0.204 -5.938) 6.070 2.439 ( -7.421 -2.704 -11.126) 13.644 3.158 ( -16.112 -6.392 7.891) 19.045 3.310 ( -7.251 -2.490 -1.858) 7.888 3.408 ( -13.104 -0.403 -2.726) 13.391 3.875 ( -15.400 -3.670 -1.232) 15.879 4.685 ( 5.208 0.589 -0.575) 5.273 6.824 ( 7.965 1.303 -0.041) 8.071 6.832 ( 8.984 1.730 -0.297) 9.154 6.968 ( 14.571 2.511 -0.781) 14.806 7.471 ( 2.032 -0.444 0.153) 2.086 7.991 ( -9.723 0.357 -2.023) 9.937 8.726 ( -0.037 -0.630 4.416) 4.461 ======================= 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| 1.847 ( 9.533 9.774 4.048) 14.241 1.991 ( 8.067 7.698 4.354) 11.971 2.205 ( 0.621 0.487 -4.717) 4.782 2.552 ( 2.047 9.461 -7.071) 11.987 3.353 ( 3.317 11.654 3.388) 12.582 3.442 ( 4.702 8.005 0.853) 9.323 3.677 ( 9.107 14.044 -0.099) 16.739 4.117 ( 7.307 12.642 0.085) 14.602 4.619 ( -1.426 -1.866 -0.721) 2.457 6.636 ( -7.238 -11.531 0.334) 13.618 6.662 ( -5.381 -9.788 -0.086) 11.170 6.788 ( -4.076 -7.380 -0.845) 8.473 7.433 ( -1.119 -1.837 -0.097) 2.153 8.125 ( 2.007 5.227 -0.863) 5.665 8.711 ( 0.080 -2.266 3.144) 3.877 ======================= 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| 2.119 ( 8.306 9.631 -2.166) 12.901 2.174 ( 3.904 5.502 -0.733) 6.786 2.243 ( 3.876 4.216 -3.534) 6.730 2.699 ( 2.659 11.462 -1.505) 11.862 3.500 ( 2.733 7.349 3.525) 8.596 3.618 ( 6.290 7.777 0.996) 10.051 3.955 ( 8.188 9.154 -0.540) 12.293 4.367 ( 8.658 9.425 0.795) 12.823 4.612 ( 1.913 0.900 -0.473) 2.166 6.393 ( -8.867 -8.749 0.338) 12.461 6.472 ( -4.506 -10.467 -0.107) 11.396 6.644 ( -5.144 -5.983 -0.692) 7.921 7.396 ( -1.378 -1.151 0.042) 1.796 8.158 ( -3.198 3.862 0.339) 5.026 8.692 ( 2.423 -5.737 1.911) 6.514 ======================= 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| 2.201 ( -1.574 4.267 -3.422) 5.692 2.294 ( 1.000 7.088 -0.799) 7.203 2.443 ( 8.388 7.018 -5.239) 12.127 2.855 ( 1.047 12.615 1.240) 12.719 3.594 ( 2.086 3.581 3.028) 5.132 3.798 ( 5.919 6.176 1.959) 8.776 4.096 ( 1.313 2.656 -2.060) 3.608 4.593 ( 8.511 5.740 1.473) 10.371 4.720 ( 7.715 2.493 -0.757) 8.143 6.166 ( -8.298 -6.339 0.373) 10.449 6.309 ( -2.909 -9.324 -0.063) 9.767 6.503 ( -4.700 -4.195 -0.509) 6.321 7.366 ( -1.716 0.503 0.062) 1.789 8.112 ( -5.264 3.044 0.845) 6.139 8.681 ( 4.022 -7.805 1.431) 8.896 ======================= 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| 2.208 ( -2.267 3.927 -1.381) 4.740 2.341 ( -4.268 8.441 -1.704) 9.611 2.591 ( 2.549 2.461 -3.333) 4.864 2.966 ( -2.978 12.173 0.892) 12.564 3.648 ( 1.995 0.054 1.901) 2.756 3.928 ( 4.558 1.644 1.874) 5.195 4.091 ( -4.153 3.437 -2.373) 5.890 4.755 ( 5.374 1.507 1.663) 5.824 4.852 ( 5.222 -2.076 -0.998) 5.708 6.012 ( -3.054 -3.102 0.238) 4.360 6.198 ( 0.025 -6.790 -0.281) 6.796 6.416 ( -1.987 -1.271 -0.177) 2.366 7.350 ( -1.600 2.131 -0.169) 2.670 8.063 ( -3.534 3.239 0.799) 4.860 8.673 ( 4.451 -8.375 1.610) 9.620 ======================= 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| 2.198 ( -3.399 3.633 -0.140) 4.977 2.320 ( -7.737 8.434 0.093) 11.446 2.574 ( -4.571 -1.930 -1.537) 5.194 2.984 ( -7.307 9.120 -0.838) 11.716 3.655 ( -0.075 -2.180 1.072) 2.431 3.976 ( 0.879 -5.055 -2.753) 5.823 4.052 ( -4.878 7.756 1.514) 9.287 4.775 ( -2.852 -3.138 -0.259) 4.249 4.830 ( -2.099 -6.274 1.144) 6.714 6.015 ( 4.313 1.213 -0.029) 4.481 6.200 ( 6.164 -3.437 -0.569) 7.081 6.414 ( 1.898 1.046 0.045) 2.167 7.353 ( -0.770 2.507 -0.460) 2.662 8.067 ( -0.635 4.767 0.399) 4.825 8.668 ( 4.459 -8.189 2.200) 9.581 ======================= 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| 2.157 ( -5.892 3.546 1.115) 6.966 2.247 ( -9.648 7.437 3.410) 12.650 2.420 ( -8.400 -4.596 -2.802) 9.976 2.900 ( -9.798 4.100 -2.932) 11.018 3.608 ( -3.075 -1.557 1.192) 3.647 3.852 ( -8.585 -3.136 -3.286) 9.713 4.058 ( -2.688 1.390 1.827) 3.535 4.612 ( -9.781 -5.120 -0.595) 11.056 4.703 ( -5.064 -4.659 0.968) 6.949 6.167 ( 9.497 3.998 0.247) 10.307 6.313 ( 9.478 -2.309 -0.484) 9.767 6.500 ( 5.962 2.085 -0.135) 6.318 7.372 ( 0.545 1.544 -0.526) 1.720 8.124 ( 0.490 5.880 -0.389) 5.913 8.665 ( 4.155 -7.096 3.068) 8.777 ======================= 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| 2.040 ( -12.080 3.587 2.757) 12.899 2.141 ( -10.566 5.057 7.119) 13.707 2.254 ( -4.226 -3.425 -6.889) 8.778 2.741 ( -10.281 -0.504 -4.988) 11.438 3.517 ( -6.417 -0.626 1.470) 6.613 3.647 ( -10.713 -3.836 -1.590) 11.489 3.936 ( -11.838 -0.807 1.414) 11.949 4.371 ( -12.842 -3.239 0.302) 13.248 4.613 ( -1.305 -1.234 -0.588) 1.890 6.394 ( 12.204 3.225 0.194) 12.624 6.472 ( 11.125 -1.378 -0.138) 11.211 6.641 ( 7.747 1.652 -0.460) 7.934 7.400 ( 1.625 0.296 -0.310) 1.681 8.170 ( -1.493 3.679 -1.083) 4.115 8.675 ( 3.410 -3.626 3.705) 6.204 ======================= 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| 2.227 ( 3.947 2.217 0.892) 4.614 2.331 ( 2.250 10.160 -0.735) 10.432 2.372 ( 8.760 6.905 -2.736) 11.485 2.933 ( 5.108 11.666 -1.532) 12.827 3.608 ( 2.221 3.418 2.716) 4.898 3.773 ( 1.650 6.996 -1.477) 7.338 4.094 ( 4.177 5.064 -0.255) 6.569 4.547 ( 4.231 8.539 0.848) 9.567 4.658 ( 2.598 3.609 -0.307) 4.457 6.229 ( -4.860 -8.384 0.105) 9.691 6.268 ( -5.467 -9.182 -0.099) 10.687 6.522 ( -3.221 -5.803 -0.378) 6.647 7.386 ( -0.215 -0.018 -0.241) 0.324 8.201 ( -0.388 0.275 0.103) 0.487 8.577 ( -2.232 -5.083 2.468) 6.076 ======================= 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| 2.272 ( -0.394 3.011 -0.662) 3.108 2.455 ( 0.510 8.138 0.919) 8.206 2.559 ( 5.263 4.513 -3.934) 7.972 3.124 ( 1.462 13.754 0.542) 13.842 3.652 ( -0.547 2.133 1.198) 2.507 3.836 ( 3.412 -2.498 -0.433) 4.251 4.192 ( 0.325 7.201 -0.939) 7.269 4.682 ( 4.574 3.065 1.542) 5.718 4.749 ( 4.412 0.242 -0.762) 4.484 6.055 ( -6.012 -4.703 0.085) 7.634 6.131 ( -0.985 -8.180 -0.270) 8.243 6.432 ( -2.055 -2.771 -0.173) 3.454 7.390 ( -0.439 1.668 -0.250) 1.742 8.171 ( -4.160 2.944 0.861) 5.168 8.513 ( 2.677 -8.508 1.688) 9.078 ======================= 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| 2.282 ( -2.018 3.073 -0.271) 3.686 2.502 ( -3.817 7.068 0.406) 8.043 2.619 ( -1.344 0.319 -2.037) 2.461 3.220 ( -6.329 12.141 0.569) 13.704 3.644 ( -0.602 0.014 0.269) 0.660 3.860 ( 4.562 -6.026 -1.056) 7.632 4.232 ( -4.917 7.841 -0.440) 9.266 4.753 ( 2.224 -1.427 1.015) 2.831 4.779 ( 1.145 -4.518 -0.126) 4.662 5.975 ( 0.479 -0.494 -0.208) 0.719 6.077 ( 2.930 -5.102 -0.424) 5.899 6.400 ( 0.188 -0.423 0.035) 0.464 7.396 ( -1.145 2.118 -0.382) 2.438 8.146 ( -2.851 5.134 0.945) 5.948 8.494 ( 5.078 -9.098 1.690) 10.555 ======================= 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| 2.264 ( -3.137 2.455 0.187) 3.988 2.466 ( -7.322 5.114 1.023) 8.990 2.528 ( -7.613 -1.923 -2.142) 8.139 3.138 ( -12.048 4.573 -0.718) 12.907 3.642 ( -1.131 1.344 1.757) 2.485 3.861 ( 1.451 -5.731 -2.639) 6.474 4.182 ( -7.232 4.391 0.184) 8.463 4.696 ( -4.898 -3.797 0.121) 6.198 4.734 ( -2.389 -2.254 0.653) 3.348 6.058 ( 7.015 2.742 -0.209) 7.535 6.131 ( 7.740 -3.411 -0.308) 8.464 6.430 ( 3.355 0.509 -0.038) 3.394 7.391 ( -1.121 1.057 -0.429) 1.600 8.175 ( -0.253 4.884 0.498) 4.916 8.509 ( 5.743 -6.268 2.190) 8.778 ======================= 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| 2.315 ( 0.757 1.195 -0.039) 1.415 2.584 ( 1.432 3.995 0.820) 4.322 2.617 ( 1.854 1.279 -1.703) 2.824 3.360 ( 4.411 8.279 1.137) 9.449 3.674 ( 1.232 0.058 0.106) 1.238 3.753 ( -3.395 -3.935 -1.886) 5.528 4.327 ( 2.752 4.617 -0.932) 5.455 4.717 ( -0.033 0.848 0.912) 1.246 4.734 ( -0.203 -1.277 0.282) 1.323 5.986 ( -1.397 -2.074 -0.365) 2.527 6.010 ( -1.719 -3.234 -0.397) 3.684 6.396 ( -0.469 -0.838 0.087) 0.964 7.419 ( 0.543 0.979 -0.408) 1.191 8.233 ( 1.725 3.123 1.106) 3.735 8.365 ( -3.178 -5.672 1.579) 6.690 =================== 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 1794.044 1794.044 1930.857 0.000 -0.000 0.000 3/17745 20.0 299.372 299.372 350.925 -0.000 -0.000 0.000 3/17745 30.0 111.782 111.782 121.108 -0.000 -0.000 0.000 3/17745 40.0 65.750 65.750 67.460 -0.000 0.000 0.000 3/17745 50.0 46.310 46.310 45.662 -0.000 0.000 0.000 3/17745 60.0 35.518 35.518 33.982 -0.000 0.000 0.000 3/17745 70.0 28.672 28.672 26.802 -0.000 0.000 0.000 3/17745 80.0 23.983 23.983 22.014 -0.000 0.000 0.000 3/17745 90.0 20.598 20.598 18.633 -0.000 0.000 0.000 3/17745 100.0 18.053 18.053 16.139 -0.000 0.000 0.000 3/17745 110.0 16.077 16.077 14.232 -0.000 0.000 0.000 3/17745 120.0 14.499 14.499 12.733 -0.000 0.000 0.000 3/17745 130.0 13.212 13.212 11.524 -0.000 0.000 0.000 3/17745 140.0 12.142 12.142 10.530 -0.000 0.000 0.000 3/17745 150.0 11.238 11.238 9.698 -0.000 0.000 0.000 3/17745 160.0 10.463 10.463 8.992 -0.000 0.000 0.000 3/17745 170.0 9.792 9.792 8.385 -0.000 0.000 0.000 3/17745 180.0 9.205 9.205 7.857 -0.000 0.000 0.000 3/17745 190.0 8.686 8.686 7.394 -0.000 0.000 0.000 3/17745 200.0 8.225 8.225 6.984 -0.000 0.000 0.000 3/17745 210.0 7.812 7.812 6.618 -0.000 0.000 0.000 3/17745 220.0 7.439 7.439 6.291 -0.000 0.000 0.000 3/17745 230.0 7.101 7.101 5.995 -0.000 0.000 0.000 3/17745 240.0 6.794 6.794 5.726 -0.000 0.000 0.000 3/17745 250.0 6.512 6.512 5.481 -0.000 0.000 0.000 3/17745 260.0 6.254 6.254 5.257 -0.000 0.000 0.000 3/17745 270.0 6.015 6.015 5.051 -0.000 0.000 0.000 3/17745 280.0 5.795 5.795 4.861 -0.000 0.000 0.000 3/17745 290.0 5.590 5.590 4.685 -0.000 0.000 0.000 3/17745 300.0 5.400 5.400 4.521 -0.000 0.000 0.000 3/17745 310.0 5.222 5.222 4.369 -0.000 0.000 0.000 3/17745 320.0 5.056 5.056 4.227 -0.000 0.000 0.000 3/17745 330.0 4.901 4.901 4.094 -0.000 0.000 0.000 3/17745 340.0 4.754 4.754 3.969 -0.000 0.000 0.000 3/17745 350.0 4.617 4.617 3.852 -0.000 0.000 0.000 3/17745 360.0 4.487 4.487 3.742 -0.000 0.000 0.000 3/17745 370.0 4.364 4.364 3.638 -0.000 0.000 0.000 3/17745 380.0 4.249 4.249 3.539 -0.000 0.000 0.000 3/17745 390.0 4.139 4.139 3.446 -0.000 0.000 0.000 3/17745 400.0 4.034 4.034 3.358 -0.000 0.000 0.000 3/17745 410.0 3.935 3.935 3.274 -0.000 0.000 0.000 3/17745 420.0 3.841 3.841 3.195 -0.000 0.000 0.000 3/17745 430.0 3.751 3.751 3.119 -0.000 0.000 0.000 3/17745 440.0 3.665 3.665 3.047 -0.000 0.000 0.000 3/17745 450.0 3.584 3.584 2.978 -0.000 0.000 0.000 3/17745 460.0 3.505 3.505 2.912 -0.000 0.000 0.000 3/17745 470.0 3.430 3.430 2.849 -0.000 0.000 0.000 3/17745 480.0 3.359 3.359 2.789 -0.000 0.000 0.000 3/17745 490.0 3.290 3.290 2.731 -0.000 0.000 0.000 3/17745 500.0 3.224 3.224 2.675 -0.000 0.000 0.000 3/17745 510.0 3.161 3.161 2.622 -0.000 0.000 0.000 3/17745 520.0 3.100 3.100 2.571 -0.000 0.000 0.000 3/17745 530.0 3.041 3.041 2.522 -0.000 0.000 0.000 3/17745 540.0 2.985 2.985 2.475 -0.000 0.000 0.000 3/17745 550.0 2.931 2.931 2.429 -0.000 0.000 0.000 3/17745 560.0 2.878 2.878 2.386 -0.000 0.000 0.000 3/17745 570.0 2.828 2.828 2.343 -0.000 0.000 0.000 3/17745 580.0 2.779 2.779 2.303 -0.000 0.000 0.000 3/17745 590.0 2.732 2.732 2.263 -0.000 0.000 0.000 3/17745 600.0 2.686 2.686 2.225 -0.000 0.000 0.000 3/17745 610.0 2.642 2.642 2.188 -0.000 0.000 0.000 3/17745 620.0 2.600 2.600 2.153 -0.000 0.000 0.000 3/17745 630.0 2.558 2.558 2.118 -0.000 0.000 0.000 3/17745 640.0 2.518 2.518 2.085 -0.000 0.000 0.000 3/17745 650.0 2.480 2.480 2.053 -0.000 0.000 0.000 3/17745 660.0 2.442 2.442 2.021 -0.000 0.000 0.000 3/17745 670.0 2.406 2.406 1.991 -0.000 0.000 0.000 3/17745 680.0 2.371 2.371 1.962 -0.000 0.000 0.000 3/17745 690.0 2.336 2.336 1.933 -0.000 0.000 0.000 3/17745 700.0 2.303 2.303 1.905 -0.000 0.000 0.000 3/17745 710.0 2.271 2.271 1.878 -0.000 0.000 0.000 3/17745 720.0 2.239 2.239 1.852 -0.000 0.000 0.000 3/17745 730.0 2.208 2.208 1.827 -0.000 0.000 0.000 3/17745 740.0 2.179 2.179 1.802 -0.000 0.000 0.000 3/17745 750.0 2.150 2.150 1.778 -0.000 0.000 0.000 3/17745 760.0 2.121 2.121 1.754 -0.000 0.000 0.000 3/17745 770.0 2.094 2.094 1.731 -0.000 0.000 0.000 3/17745 780.0 2.067 2.067 1.709 -0.000 0.000 0.000 3/17745 790.0 2.041 2.041 1.687 -0.000 0.000 0.000 3/17745 800.0 2.016 2.016 1.666 -0.000 0.000 0.000 3/17745 810.0 1.991 1.991 1.646 -0.000 0.000 0.000 3/17745 820.0 1.966 1.966 1.625 -0.000 0.000 0.000 3/17745 830.0 1.943 1.943 1.606 -0.000 0.000 0.000 3/17745 840.0 1.920 1.920 1.587 -0.000 0.000 0.000 3/17745 850.0 1.897 1.897 1.568 -0.000 0.000 0.000 3/17745 860.0 1.875 1.875 1.550 -0.000 0.000 0.000 3/17745 870.0 1.854 1.854 1.532 -0.000 0.000 0.000 3/17745 880.0 1.833 1.833 1.514 -0.000 0.000 0.000 3/17745 890.0 1.812 1.812 1.497 -0.000 0.000 0.000 3/17745 900.0 1.792 1.792 1.481 -0.000 0.000 0.000 3/17745 910.0 1.772 1.772 1.464 -0.000 0.000 0.000 3/17745 920.0 1.753 1.753 1.448 -0.000 0.000 0.000 3/17745 930.0 1.734 1.734 1.433 -0.000 0.000 0.000 3/17745 940.0 1.716 1.716 1.417 -0.000 0.000 0.000 3/17745 950.0 1.698 1.698 1.402 -0.000 0.000 0.000 3/17745 960.0 1.680 1.680 1.388 -0.000 0.000 0.000 3/17745 970.0 1.663 1.663 1.374 -0.000 0.000 0.000 3/17745 980.0 1.646 1.646 1.359 -0.000 0.000 0.000 3/17745 990.0 1.630 1.630 1.346 -0.000 0.000 0.000 3/17745 1000.0 1.613 1.613 1.332 -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 22:51:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|