----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:09:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 216 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.759810019686811 0.000000000000000 0.000000000000000 b -1.879905009843406 3.256090990452049 0.000000000000000 c 0.000000000000000 0.000000000000000 6.522413240000000 Atomic positions (fractional): *1 O 0.66666666666667 0.33333333333333 0.62953951808786 15.999 2 O 0.33333333333333 0.66666666666667 0.37046048191214 15.999 *3 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 *4 Dy 0.66666666666667 0.33333333333333 0.28207834022147 162.500 5 Dy 0.33333333333333 0.66666666666667 0.71792165977853 162.500 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.759810019686811 0.000000000000000 0.000000000000000 b -1.879905009843406 3.256090990452049 0.000000000000000 c 0.000000000000000 0.000000000000000 6.522413240000000 Atomic positions (fractional): *1 O 0.66666666666667 0.33333333333333 0.62953951808786 15.999 > 1 2 O 0.33333333333333 0.66666666666667 0.37046048191214 15.999 > 2 *3 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 3 *4 Dy 0.66666666666667 0.33333333333333 0.28207834022147 162.500 > 4 5 Dy 0.33333333333333 0.66666666666667 0.71792165977853 162.500 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.279430059060434 0.000000000000000 0.000000000000000 b -5.639715029530218 9.768272971356147 0.000000000000000 c 0.000000000000000 0.000000000000000 13.044826479999999 Atomic positions (fractional): *1 O 0.22222222222222 0.11111111111111 0.31476975904393 15.999 > 1 2 O 0.55555555555556 0.11111111111111 0.31476975904393 15.999 > 1 3 O 0.88888888888889 0.11111111111111 0.31476975904393 15.999 > 1 4 O 0.22222222222222 0.44444444444444 0.31476975904393 15.999 > 1 5 O 0.55555555555556 0.44444444444444 0.31476975904393 15.999 > 1 6 O 0.88888888888889 0.44444444444444 0.31476975904393 15.999 > 1 7 O 0.22222222222222 0.77777777777778 0.31476975904393 15.999 > 1 8 O 0.55555555555556 0.77777777777778 0.31476975904393 15.999 > 1 9 O 0.88888888888889 0.77777777777778 0.31476975904393 15.999 > 1 10 O 0.22222222222222 0.11111111111111 0.81476975904393 15.999 > 1 11 O 0.55555555555556 0.11111111111111 0.81476975904393 15.999 > 1 12 O 0.88888888888889 0.11111111111111 0.81476975904393 15.999 > 1 13 O 0.22222222222222 0.44444444444444 0.81476975904393 15.999 > 1 14 O 0.55555555555556 0.44444444444444 0.81476975904393 15.999 > 1 15 O 0.88888888888889 0.44444444444444 0.81476975904393 15.999 > 1 16 O 0.22222222222222 0.77777777777778 0.81476975904393 15.999 > 1 17 O 0.55555555555556 0.77777777777778 0.81476975904393 15.999 > 1 18 O 0.88888888888889 0.77777777777778 0.81476975904393 15.999 > 1 19 O 0.11111111111111 0.22222222222222 0.18523024095607 15.999 > 2 20 O 0.44444444444444 0.22222222222222 0.18523024095607 15.999 > 2 21 O 0.77777777777778 0.22222222222222 0.18523024095607 15.999 > 2 22 O 0.11111111111111 0.55555555555556 0.18523024095607 15.999 > 2 23 O 0.44444444444444 0.55555555555556 0.18523024095607 15.999 > 2 24 O 0.77777777777778 0.55555555555556 0.18523024095607 15.999 > 2 25 O 0.11111111111111 0.88888888888889 0.18523024095607 15.999 > 2 26 O 0.44444444444444 0.88888888888889 0.18523024095607 15.999 > 2 27 O 0.77777777777778 0.88888888888889 0.18523024095607 15.999 > 2 28 O 0.11111111111111 0.22222222222222 0.68523024095607 15.999 > 2 29 O 0.44444444444444 0.22222222222222 0.68523024095607 15.999 > 2 30 O 0.77777777777778 0.22222222222222 0.68523024095607 15.999 > 2 31 O 0.11111111111111 0.55555555555556 0.68523024095607 15.999 > 2 32 O 0.44444444444444 0.55555555555556 0.68523024095607 15.999 > 2 33 O 0.77777777777778 0.55555555555556 0.68523024095607 15.999 > 2 34 O 0.11111111111111 0.88888888888889 0.68523024095607 15.999 > 2 35 O 0.44444444444444 0.88888888888889 0.68523024095607 15.999 > 2 36 O 0.77777777777778 0.88888888888889 0.68523024095607 15.999 > 2 *37 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 3 38 S 0.33333333333333 0.00000000000000 0.00000000000000 32.065 > 3 39 S 0.66666666666667 0.00000000000000 0.00000000000000 32.065 > 3 40 S 0.00000000000000 0.33333333333333 0.00000000000000 32.065 > 3 41 S 0.33333333333333 0.33333333333333 0.00000000000000 32.065 > 3 42 S 0.66666666666667 0.33333333333333 0.00000000000000 32.065 > 3 43 S 0.00000000000000 0.66666666666667 0.00000000000000 32.065 > 3 44 S 0.33333333333333 0.66666666666667 0.00000000000000 32.065 > 3 45 S 0.66666666666667 0.66666666666667 0.00000000000000 32.065 > 3 46 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 3 47 S 0.33333333333333 0.00000000000000 0.50000000000000 32.065 > 3 48 S 0.66666666666667 0.00000000000000 0.50000000000000 32.065 > 3 49 S 0.00000000000000 0.33333333333333 0.50000000000000 32.065 > 3 50 S 0.33333333333333 0.33333333333333 0.50000000000000 32.065 > 3 51 S 0.66666666666667 0.33333333333333 0.50000000000000 32.065 > 3 52 S 0.00000000000000 0.66666666666667 0.50000000000000 32.065 > 3 53 S 0.33333333333333 0.66666666666667 0.50000000000000 32.065 > 3 54 S 0.66666666666667 0.66666666666667 0.50000000000000 32.065 > 3 *55 Dy 0.22222222222222 0.11111111111111 0.14103917011073 162.500 > 4 56 Dy 0.55555555555556 0.11111111111111 0.14103917011073 162.500 > 4 57 Dy 0.88888888888889 0.11111111111111 0.14103917011073 162.500 > 4 58 Dy 0.22222222222222 0.44444444444444 0.14103917011073 162.500 > 4 59 Dy 0.55555555555556 0.44444444444444 0.14103917011073 162.500 > 4 60 Dy 0.88888888888889 0.44444444444444 0.14103917011073 162.500 > 4 61 Dy 0.22222222222222 0.77777777777778 0.14103917011073 162.500 > 4 62 Dy 0.55555555555556 0.77777777777778 0.14103917011073 162.500 > 4 63 Dy 0.88888888888889 0.77777777777778 0.14103917011073 162.500 > 4 64 Dy 0.22222222222222 0.11111111111111 0.64103917011073 162.500 > 4 65 Dy 0.55555555555556 0.11111111111111 0.64103917011073 162.500 > 4 66 Dy 0.88888888888889 0.11111111111111 0.64103917011073 162.500 > 4 67 Dy 0.22222222222222 0.44444444444444 0.64103917011073 162.500 > 4 68 Dy 0.55555555555556 0.44444444444444 0.64103917011073 162.500 > 4 69 Dy 0.88888888888889 0.44444444444444 0.64103917011073 162.500 > 4 70 Dy 0.22222222222222 0.77777777777778 0.64103917011073 162.500 > 4 71 Dy 0.55555555555556 0.77777777777778 0.64103917011073 162.500 > 4 72 Dy 0.88888888888889 0.77777777777778 0.64103917011073 162.500 > 4 73 Dy 0.11111111111111 0.22222222222222 0.35896082988927 162.500 > 5 74 Dy 0.44444444444444 0.22222222222222 0.35896082988927 162.500 > 5 75 Dy 0.77777777777778 0.22222222222222 0.35896082988927 162.500 > 5 76 Dy 0.11111111111111 0.55555555555556 0.35896082988927 162.500 > 5 77 Dy 0.44444444444444 0.55555555555556 0.35896082988927 162.500 > 5 78 Dy 0.77777777777778 0.55555555555556 0.35896082988927 162.500 > 5 79 Dy 0.11111111111111 0.88888888888889 0.35896082988927 162.500 > 5 80 Dy 0.44444444444444 0.88888888888889 0.35896082988927 162.500 > 5 81 Dy 0.77777777777778 0.88888888888889 0.35896082988927 162.500 > 5 82 Dy 0.11111111111111 0.22222222222222 0.85896082988927 162.500 > 5 83 Dy 0.44444444444444 0.22222222222222 0.85896082988927 162.500 > 5 84 Dy 0.77777777777778 0.22222222222222 0.85896082988927 162.500 > 5 85 Dy 0.11111111111111 0.55555555555556 0.85896082988927 162.500 > 5 86 Dy 0.44444444444444 0.55555555555556 0.85896082988927 162.500 > 5 87 Dy 0.77777777777778 0.55555555555556 0.85896082988927 162.500 > 5 88 Dy 0.11111111111111 0.88888888888889 0.85896082988927 162.500 > 5 89 Dy 0.44444444444444 0.88888888888889 0.85896082988927 162.500 > 5 90 Dy 0.77777777777778 0.88888888888889 0.85896082988927 162.500 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.3287617 0.0000000 0.0000000 0.0000000 5.3287617 0.0000000 0.0000000 0.0000000 5.2089497 -------------------------- Born effective charges -------------------------- 1 O -2.6623928 -0.0000000 0.0000000 0.0000000 -2.6623928 0.0000000 0.0000000 0.0000000 -2.7329355 2 O -2.6623928 -0.0000000 0.0000000 0.0000000 -2.6623928 0.0000000 0.0000000 0.0000000 -2.7329355 3 S -2.1835186 -0.0000000 0.0000000 0.0000000 -2.1835186 0.0000000 0.0000000 0.0000000 -2.2654256 4 Dy 3.7541521 0.0000000 0.0000000 0.0000000 3.7541521 0.0000000 0.0000000 0.0000000 3.8656482 5 Dy 3.7541521 0.0000000 0.0000000 0.0000000 3.7541521 0.0000000 0.0000000 0.0000000 3.8656482 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 270/270 Permutation basis: 2400/2400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 224 Number of blocks in projector: 224 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (224, 218), data: False |-- (56, 53), data: True |-- (66, 66), data: True |-- (102, 99), data: True ----- Solver_atoms: 1 -- 90 / 90 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.104 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 (zz) -0.00000000 (zz) Permutation basis: 270/270 Permutation basis: 2400/2400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 224 Number of blocks in projector: 224 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (224, 218), data: False |-- (56, 53), data: True |-- (66, 66), data: True |-- (102, 99), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 00:09:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:09:22]------------------------- 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 3.759810019686811 0.000000000000000 0.000000000000000 b -1.879905009843406 3.256090990452049 0.000000000000000 c 0.000000000000000 0.000000000000000 6.522413240000000 Atomic positions (fractional): 1 O 0.66666666666667 0.33333333333333 0.62953951808786 15.999 2 O 0.33333333333333 0.66666666666667 0.37046048191214 15.999 3 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 4 Dy 0.66666666666667 0.33333333333333 0.28207834022147 162.500 5 Dy 0.33333333333333 0.66666666666667 0.71792165977853 162.500 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.279430059060434 0.000000000000000 0.000000000000000 b -5.639715029530218 9.768272971356147 0.000000000000000 c 0.000000000000000 0.000000000000000 13.044826479999999 Atomic positions (fractional): 1 O 0.22222222222222 0.11111111111111 0.31476975904393 15.999 > 1 2 O 0.55555555555556 0.11111111111111 0.31476975904393 15.999 > 1 3 O 0.88888888888889 0.11111111111111 0.31476975904393 15.999 > 1 4 O 0.22222222222222 0.44444444444444 0.31476975904393 15.999 > 1 5 O 0.55555555555556 0.44444444444444 0.31476975904393 15.999 > 1 6 O 0.88888888888889 0.44444444444444 0.31476975904393 15.999 > 1 7 O 0.22222222222222 0.77777777777778 0.31476975904393 15.999 > 1 8 O 0.55555555555556 0.77777777777778 0.31476975904393 15.999 > 1 9 O 0.88888888888889 0.77777777777778 0.31476975904393 15.999 > 1 10 O 0.22222222222222 0.11111111111111 0.81476975904393 15.999 > 1 11 O 0.55555555555556 0.11111111111111 0.81476975904393 15.999 > 1 12 O 0.88888888888889 0.11111111111111 0.81476975904393 15.999 > 1 13 O 0.22222222222222 0.44444444444444 0.81476975904393 15.999 > 1 14 O 0.55555555555556 0.44444444444444 0.81476975904393 15.999 > 1 15 O 0.88888888888889 0.44444444444444 0.81476975904393 15.999 > 1 16 O 0.22222222222222 0.77777777777778 0.81476975904393 15.999 > 1 17 O 0.55555555555556 0.77777777777778 0.81476975904393 15.999 > 1 18 O 0.88888888888889 0.77777777777778 0.81476975904393 15.999 > 1 19 O 0.11111111111111 0.22222222222222 0.18523024095607 15.999 > 19 20 O 0.44444444444444 0.22222222222222 0.18523024095607 15.999 > 19 21 O 0.77777777777778 0.22222222222222 0.18523024095607 15.999 > 19 22 O 0.11111111111111 0.55555555555556 0.18523024095607 15.999 > 19 23 O 0.44444444444444 0.55555555555556 0.18523024095607 15.999 > 19 24 O 0.77777777777778 0.55555555555556 0.18523024095607 15.999 > 19 25 O 0.11111111111111 0.88888888888889 0.18523024095607 15.999 > 19 26 O 0.44444444444444 0.88888888888889 0.18523024095607 15.999 > 19 27 O 0.77777777777778 0.88888888888889 0.18523024095607 15.999 > 19 28 O 0.11111111111111 0.22222222222222 0.68523024095607 15.999 > 19 29 O 0.44444444444444 0.22222222222222 0.68523024095607 15.999 > 19 30 O 0.77777777777778 0.22222222222222 0.68523024095607 15.999 > 19 31 O 0.11111111111111 0.55555555555556 0.68523024095607 15.999 > 19 32 O 0.44444444444444 0.55555555555556 0.68523024095607 15.999 > 19 33 O 0.77777777777778 0.55555555555556 0.68523024095607 15.999 > 19 34 O 0.11111111111111 0.88888888888889 0.68523024095607 15.999 > 19 35 O 0.44444444444444 0.88888888888889 0.68523024095607 15.999 > 19 36 O 0.77777777777778 0.88888888888889 0.68523024095607 15.999 > 19 37 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 37 38 S 0.33333333333333 0.00000000000000 0.00000000000000 32.065 > 37 39 S 0.66666666666667 0.00000000000000 0.00000000000000 32.065 > 37 40 S 0.00000000000000 0.33333333333333 0.00000000000000 32.065 > 37 41 S 0.33333333333333 0.33333333333333 0.00000000000000 32.065 > 37 42 S 0.66666666666667 0.33333333333333 0.00000000000000 32.065 > 37 43 S 0.00000000000000 0.66666666666667 0.00000000000000 32.065 > 37 44 S 0.33333333333333 0.66666666666667 0.00000000000000 32.065 > 37 45 S 0.66666666666667 0.66666666666667 0.00000000000000 32.065 > 37 46 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 37 47 S 0.33333333333333 0.00000000000000 0.50000000000000 32.065 > 37 48 S 0.66666666666667 0.00000000000000 0.50000000000000 32.065 > 37 49 S 0.00000000000000 0.33333333333333 0.50000000000000 32.065 > 37 50 S 0.33333333333333 0.33333333333333 0.50000000000000 32.065 > 37 51 S 0.66666666666667 0.33333333333333 0.50000000000000 32.065 > 37 52 S 0.00000000000000 0.66666666666667 0.50000000000000 32.065 > 37 53 S 0.33333333333333 0.66666666666667 0.50000000000000 32.065 > 37 54 S 0.66666666666667 0.66666666666667 0.50000000000000 32.065 > 37 55 Dy 0.22222222222222 0.11111111111111 0.14103917011073 162.500 > 55 56 Dy 0.55555555555556 0.11111111111111 0.14103917011073 162.500 > 55 57 Dy 0.88888888888889 0.11111111111111 0.14103917011073 162.500 > 55 58 Dy 0.22222222222222 0.44444444444444 0.14103917011073 162.500 > 55 59 Dy 0.55555555555556 0.44444444444444 0.14103917011073 162.500 > 55 60 Dy 0.88888888888889 0.44444444444444 0.14103917011073 162.500 > 55 61 Dy 0.22222222222222 0.77777777777778 0.14103917011073 162.500 > 55 62 Dy 0.55555555555556 0.77777777777778 0.14103917011073 162.500 > 55 63 Dy 0.88888888888889 0.77777777777778 0.14103917011073 162.500 > 55 64 Dy 0.22222222222222 0.11111111111111 0.64103917011073 162.500 > 55 65 Dy 0.55555555555556 0.11111111111111 0.64103917011073 162.500 > 55 66 Dy 0.88888888888889 0.11111111111111 0.64103917011073 162.500 > 55 67 Dy 0.22222222222222 0.44444444444444 0.64103917011073 162.500 > 55 68 Dy 0.55555555555556 0.44444444444444 0.64103917011073 162.500 > 55 69 Dy 0.88888888888889 0.44444444444444 0.64103917011073 162.500 > 55 70 Dy 0.22222222222222 0.77777777777778 0.64103917011073 162.500 > 55 71 Dy 0.55555555555556 0.77777777777778 0.64103917011073 162.500 > 55 72 Dy 0.88888888888889 0.77777777777778 0.64103917011073 162.500 > 55 73 Dy 0.11111111111111 0.22222222222222 0.35896082988927 162.500 > 73 74 Dy 0.44444444444444 0.22222222222222 0.35896082988927 162.500 > 73 75 Dy 0.77777777777778 0.22222222222222 0.35896082988927 162.500 > 73 76 Dy 0.11111111111111 0.55555555555556 0.35896082988927 162.500 > 73 77 Dy 0.44444444444444 0.55555555555556 0.35896082988927 162.500 > 73 78 Dy 0.77777777777778 0.55555555555556 0.35896082988927 162.500 > 73 79 Dy 0.11111111111111 0.88888888888889 0.35896082988927 162.500 > 73 80 Dy 0.44444444444444 0.88888888888889 0.35896082988927 162.500 > 73 81 Dy 0.77777777777778 0.88888888888889 0.35896082988927 162.500 > 73 82 Dy 0.11111111111111 0.22222222222222 0.85896082988927 162.500 > 73 83 Dy 0.44444444444444 0.22222222222222 0.85896082988927 162.500 > 73 84 Dy 0.77777777777778 0.22222222222222 0.85896082988927 162.500 > 73 85 Dy 0.11111111111111 0.55555555555556 0.85896082988927 162.500 > 73 86 Dy 0.44444444444444 0.55555555555556 0.85896082988927 162.500 > 73 87 Dy 0.77777777777778 0.55555555555556 0.85896082988927 162.500 > 73 88 Dy 0.11111111111111 0.88888888888889 0.85896082988927 162.500 > 73 89 Dy 0.44444444444444 0.88888888888889 0.85896082988927 162.500 > 73 90 Dy 0.77777777777778 0.88888888888889 0.85896082988927 162.500 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.3287617 0.0000000 0.0000000 0.0000000 5.3287617 0.0000000 0.0000000 0.0000000 5.2089497 -------------------------- Born effective charges -------------------------- 1 O -2.6623928 -0.0000000 0.0000000 0.0000000 -2.6623928 0.0000000 0.0000000 0.0000000 -2.7329355 2 O -2.6623928 -0.0000000 0.0000000 0.0000000 -2.6623928 0.0000000 0.0000000 0.0000000 -2.7329355 3 S -2.1835186 -0.0000000 0.0000000 0.0000000 -2.1835186 0.0000000 0.0000000 0.0000000 -2.2654256 4 Dy 3.7541521 0.0000000 0.0000000 0.0000000 3.7541521 0.0000000 0.0000000 0.0000000 3.8656482 5 Dy 3.7541521 0.0000000 0.0000000 0.0000000 3.7541521 0.0000000 0.0000000 0.0000000 3.8656482 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] 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 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:09:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:09:26]------------------------- 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 3.759810019686811 0.000000000000000 0.000000000000000 b -1.879905009843406 3.256090990452049 0.000000000000000 c 0.000000000000000 0.000000000000000 6.522413240000000 Atomic positions (fractional): 1 O 0.66666666666667 0.33333333333333 0.62953951808786 15.999 2 O 0.33333333333333 0.66666666666667 0.37046048191214 15.999 3 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 4 Dy 0.66666666666667 0.33333333333333 0.28207834022147 162.500 5 Dy 0.33333333333333 0.66666666666667 0.71792165977853 162.500 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.279430059060434 0.000000000000000 0.000000000000000 b -5.639715029530218 9.768272971356147 0.000000000000000 c 0.000000000000000 0.000000000000000 13.044826479999999 Atomic positions (fractional): 1 O 0.22222222222222 0.11111111111111 0.31476975904393 15.999 > 1 2 O 0.55555555555556 0.11111111111111 0.31476975904393 15.999 > 1 3 O 0.88888888888889 0.11111111111111 0.31476975904393 15.999 > 1 4 O 0.22222222222222 0.44444444444444 0.31476975904393 15.999 > 1 5 O 0.55555555555556 0.44444444444444 0.31476975904393 15.999 > 1 6 O 0.88888888888889 0.44444444444444 0.31476975904393 15.999 > 1 7 O 0.22222222222222 0.77777777777778 0.31476975904393 15.999 > 1 8 O 0.55555555555556 0.77777777777778 0.31476975904393 15.999 > 1 9 O 0.88888888888889 0.77777777777778 0.31476975904393 15.999 > 1 10 O 0.22222222222222 0.11111111111111 0.81476975904393 15.999 > 1 11 O 0.55555555555556 0.11111111111111 0.81476975904393 15.999 > 1 12 O 0.88888888888889 0.11111111111111 0.81476975904393 15.999 > 1 13 O 0.22222222222222 0.44444444444444 0.81476975904393 15.999 > 1 14 O 0.55555555555556 0.44444444444444 0.81476975904393 15.999 > 1 15 O 0.88888888888889 0.44444444444444 0.81476975904393 15.999 > 1 16 O 0.22222222222222 0.77777777777778 0.81476975904393 15.999 > 1 17 O 0.55555555555556 0.77777777777778 0.81476975904393 15.999 > 1 18 O 0.88888888888889 0.77777777777778 0.81476975904393 15.999 > 1 19 O 0.11111111111111 0.22222222222222 0.18523024095607 15.999 > 19 20 O 0.44444444444444 0.22222222222222 0.18523024095607 15.999 > 19 21 O 0.77777777777778 0.22222222222222 0.18523024095607 15.999 > 19 22 O 0.11111111111111 0.55555555555556 0.18523024095607 15.999 > 19 23 O 0.44444444444444 0.55555555555556 0.18523024095607 15.999 > 19 24 O 0.77777777777778 0.55555555555556 0.18523024095607 15.999 > 19 25 O 0.11111111111111 0.88888888888889 0.18523024095607 15.999 > 19 26 O 0.44444444444444 0.88888888888889 0.18523024095607 15.999 > 19 27 O 0.77777777777778 0.88888888888889 0.18523024095607 15.999 > 19 28 O 0.11111111111111 0.22222222222222 0.68523024095607 15.999 > 19 29 O 0.44444444444444 0.22222222222222 0.68523024095607 15.999 > 19 30 O 0.77777777777778 0.22222222222222 0.68523024095607 15.999 > 19 31 O 0.11111111111111 0.55555555555556 0.68523024095607 15.999 > 19 32 O 0.44444444444444 0.55555555555556 0.68523024095607 15.999 > 19 33 O 0.77777777777778 0.55555555555556 0.68523024095607 15.999 > 19 34 O 0.11111111111111 0.88888888888889 0.68523024095607 15.999 > 19 35 O 0.44444444444444 0.88888888888889 0.68523024095607 15.999 > 19 36 O 0.77777777777778 0.88888888888889 0.68523024095607 15.999 > 19 37 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 37 38 S 0.33333333333333 0.00000000000000 0.00000000000000 32.065 > 37 39 S 0.66666666666667 0.00000000000000 0.00000000000000 32.065 > 37 40 S 0.00000000000000 0.33333333333333 0.00000000000000 32.065 > 37 41 S 0.33333333333333 0.33333333333333 0.00000000000000 32.065 > 37 42 S 0.66666666666667 0.33333333333333 0.00000000000000 32.065 > 37 43 S 0.00000000000000 0.66666666666667 0.00000000000000 32.065 > 37 44 S 0.33333333333333 0.66666666666667 0.00000000000000 32.065 > 37 45 S 0.66666666666667 0.66666666666667 0.00000000000000 32.065 > 37 46 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 37 47 S 0.33333333333333 0.00000000000000 0.50000000000000 32.065 > 37 48 S 0.66666666666667 0.00000000000000 0.50000000000000 32.065 > 37 49 S 0.00000000000000 0.33333333333333 0.50000000000000 32.065 > 37 50 S 0.33333333333333 0.33333333333333 0.50000000000000 32.065 > 37 51 S 0.66666666666667 0.33333333333333 0.50000000000000 32.065 > 37 52 S 0.00000000000000 0.66666666666667 0.50000000000000 32.065 > 37 53 S 0.33333333333333 0.66666666666667 0.50000000000000 32.065 > 37 54 S 0.66666666666667 0.66666666666667 0.50000000000000 32.065 > 37 55 Dy 0.22222222222222 0.11111111111111 0.14103917011073 162.500 > 55 56 Dy 0.55555555555556 0.11111111111111 0.14103917011073 162.500 > 55 57 Dy 0.88888888888889 0.11111111111111 0.14103917011073 162.500 > 55 58 Dy 0.22222222222222 0.44444444444444 0.14103917011073 162.500 > 55 59 Dy 0.55555555555556 0.44444444444444 0.14103917011073 162.500 > 55 60 Dy 0.88888888888889 0.44444444444444 0.14103917011073 162.500 > 55 61 Dy 0.22222222222222 0.77777777777778 0.14103917011073 162.500 > 55 62 Dy 0.55555555555556 0.77777777777778 0.14103917011073 162.500 > 55 63 Dy 0.88888888888889 0.77777777777778 0.14103917011073 162.500 > 55 64 Dy 0.22222222222222 0.11111111111111 0.64103917011073 162.500 > 55 65 Dy 0.55555555555556 0.11111111111111 0.64103917011073 162.500 > 55 66 Dy 0.88888888888889 0.11111111111111 0.64103917011073 162.500 > 55 67 Dy 0.22222222222222 0.44444444444444 0.64103917011073 162.500 > 55 68 Dy 0.55555555555556 0.44444444444444 0.64103917011073 162.500 > 55 69 Dy 0.88888888888889 0.44444444444444 0.64103917011073 162.500 > 55 70 Dy 0.22222222222222 0.77777777777778 0.64103917011073 162.500 > 55 71 Dy 0.55555555555556 0.77777777777778 0.64103917011073 162.500 > 55 72 Dy 0.88888888888889 0.77777777777778 0.64103917011073 162.500 > 55 73 Dy 0.11111111111111 0.22222222222222 0.35896082988927 162.500 > 73 74 Dy 0.44444444444444 0.22222222222222 0.35896082988927 162.500 > 73 75 Dy 0.77777777777778 0.22222222222222 0.35896082988927 162.500 > 73 76 Dy 0.11111111111111 0.55555555555556 0.35896082988927 162.500 > 73 77 Dy 0.44444444444444 0.55555555555556 0.35896082988927 162.500 > 73 78 Dy 0.77777777777778 0.55555555555556 0.35896082988927 162.500 > 73 79 Dy 0.11111111111111 0.88888888888889 0.35896082988927 162.500 > 73 80 Dy 0.44444444444444 0.88888888888889 0.35896082988927 162.500 > 73 81 Dy 0.77777777777778 0.88888888888889 0.35896082988927 162.500 > 73 82 Dy 0.11111111111111 0.22222222222222 0.85896082988927 162.500 > 73 83 Dy 0.44444444444444 0.22222222222222 0.85896082988927 162.500 > 73 84 Dy 0.77777777777778 0.22222222222222 0.85896082988927 162.500 > 73 85 Dy 0.11111111111111 0.55555555555556 0.85896082988927 162.500 > 73 86 Dy 0.44444444444444 0.55555555555556 0.85896082988927 162.500 > 73 87 Dy 0.77777777777778 0.55555555555556 0.85896082988927 162.500 > 73 88 Dy 0.11111111111111 0.88888888888889 0.85896082988927 162.500 > 73 89 Dy 0.44444444444444 0.88888888888889 0.85896082988927 162.500 > 73 90 Dy 0.77777777777778 0.88888888888889 0.85896082988927 162.500 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.3287617 0.0000000 0.0000000 0.0000000 5.3287617 0.0000000 0.0000000 0.0000000 5.2089497 -------------------------- Born effective charges -------------------------- 1 O -2.6623928 -0.0000000 0.0000000 0.0000000 -2.6623928 0.0000000 0.0000000 0.0000000 -2.7329355 2 O -2.6623928 -0.0000000 0.0000000 0.0000000 -2.6623928 0.0000000 0.0000000 0.0000000 -2.7329355 3 S -2.1835186 -0.0000000 0.0000000 0.0000000 -2.1835186 0.0000000 0.0000000 0.0000000 -2.2654256 4 Dy 3.7541521 0.0000000 0.0000000 0.0000000 3.7541521 0.0000000 0.0000000 0.0000000 3.8656482 5 Dy 3.7541521 0.0000000 0.0000000 0.0000000 3.7541521 0.0000000 0.0000000 0.0000000 3.8656482 ---------------------------------------------------------------------------- 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 ... [ 15 15 8 ] 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: 0.96, Number of G-points: 301, Lambda: 0.23 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/192) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 3.213 ( 0.000 0.000 0.000) 0.000 3.213 ( 0.000 0.000 0.000) 0.000 5.790 ( 0.000 0.000 0.000) 0.000 6.220 ( 0.000 0.000 0.000) 0.000 6.220 ( 0.000 0.000 0.000) 0.000 7.561 ( 0.000 0.000 0.000) 0.000 11.435 ( 0.000 0.000 0.000) 0.000 11.435 ( 0.000 0.000 0.000) 0.000 13.195 ( 0.000 0.000 0.000) 0.000 13.447 ( 0.000 0.000 0.000) 0.000 13.447 ( 0.000 0.000 0.000) 0.000 13.963 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/192) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.489 ( 20.834 12.028 -2.644) 24.202 0.673 ( 27.881 16.097 -0.420) 32.197 1.062 ( 44.538 25.714 1.472) 51.449 3.233 ( 1.710 0.987 0.587) 2.060 3.334 ( 9.932 5.734 -0.591) 11.484 5.735 ( -4.605 -2.659 0.138) 5.320 6.238 ( 1.483 0.856 0.124) 1.717 7.263 ( 2.167 1.251 -0.064) 2.503 7.566 ( 0.418 0.241 2.122) 2.176 11.407 ( -2.455 -1.417 1.037) 3.019 12.641 ( -27.930 -16.126 -4.428) 32.554 13.435 ( -0.909 -0.525 -0.984) 1.438 13.830 ( -7.709 -4.451 21.609) 23.370 13.945 ( 20.316 11.730 -8.463) 24.939 15.633 ( 4.272 2.467 -8.990) 10.255 ======================= Grid point 2 (3/192) ======================= q-point: ( 0.13 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 21.219 12.251 -2.427) 24.621 1.306 ( 25.497 14.721 -0.041) 29.441 2.094 ( 42.394 24.476 0.624) 48.957 3.292 ( 3.195 1.845 1.272) 3.903 3.658 ( 16.779 9.687 -1.135) 19.408 5.581 ( -8.133 -4.695 1.126) 9.458 6.291 ( 2.965 1.712 0.230) 3.432 7.331 ( 3.338 1.927 -0.441) 3.879 7.578 ( 0.530 0.306 4.782) 4.821 11.313 ( -5.611 -3.239 1.623) 6.679 12.002 ( -25.374 -14.649 -1.623) 29.344 13.413 ( -0.714 -0.412 -1.610) 1.809 13.522 ( -15.952 -9.210 8.926) 20.469 14.404 ( 16.559 9.560 5.284) 19.837 15.752 ( 5.283 3.050 -13.567) 14.876 ======================= Grid point 3 (4/192) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.487 ( 20.993 12.120 -2.445) 24.363 1.871 ( 22.234 12.837 0.318) 25.675 3.044 ( 37.249 21.506 -2.241) 43.070 3.381 ( 4.232 2.444 2.100) 5.319 4.096 ( 19.744 11.399 -1.069) 22.824 5.368 ( -9.353 -5.400 3.912) 11.486 6.377 ( 4.244 2.450 0.318) 4.911 7.408 ( 2.886 1.666 -0.657) 3.397 7.591 ( 0.698 0.403 7.452) 7.495 11.137 ( -9.332 -5.388 1.507) 10.881 11.468 ( -19.350 -11.172 0.213) 22.344 13.107 ( -18.807 -10.858 6.232) 22.593 13.412 ( 0.838 0.484 -1.661) 1.922 14.721 ( 10.370 5.987 5.928) 13.361 15.865 ( 4.012 2.316 -14.716) 15.428 ======================= Grid point 4 (5/192) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.968 ( 19.378 11.188 -2.781) 22.548 2.357 ( 18.870 10.895 0.286) 21.791 3.487 ( 4.634 2.675 2.930) 6.101 3.794 ( 24.084 13.905 -9.362) 29.344 4.576 ( 20.929 12.083 1.345) 24.204 5.180 ( -5.177 -2.989 9.020) 10.821 6.487 ( 4.937 2.851 0.398) 5.715 7.451 ( 0.472 0.272 2.378) 2.439 7.621 ( 2.003 1.156 6.344) 6.752 10.878 ( -12.243 -7.068 0.890) 14.165 11.098 ( -11.838 -6.835 0.841) 13.695 12.649 ( -19.571 -11.299 3.421) 22.856 13.455 ( 2.748 1.586 -1.264) 3.415 14.906 ( 5.576 3.219 5.883) 8.722 15.936 ( 1.998 1.154 -14.081) 14.269 ======================= Grid point 5 (6/192) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.389 ( 15.891 9.175 -3.076) 18.606 2.768 ( 15.994 9.234 -0.325) 18.471 3.594 ( 4.269 2.465 3.361) 5.966 4.090 ( 1.147 0.662 -12.548) 12.618 5.081 ( 19.961 11.524 1.113) 23.076 5.192 ( 7.152 4.129 13.080) 15.469 6.603 ( 4.705 2.717 0.448) 5.452 7.436 ( -1.376 -0.795 6.182) 6.383 7.681 ( 2.819 1.628 2.764) 4.271 10.578 ( -12.630 -7.292 0.258) 14.587 10.906 ( -4.636 -2.677 0.860) 5.422 12.195 ( -18.599 -10.738 1.052) 21.502 13.534 ( 3.686 2.128 -0.769) 4.326 14.999 ( 2.582 1.490 5.444) 6.207 15.963 ( 0.335 0.194 -12.054) 12.060 ======================= Grid point 6 (7/192) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.704 ( 10.493 6.058 -2.657) 12.404 3.119 ( 13.836 7.988 -1.123) 16.015 3.682 ( 3.074 1.775 2.848) 4.551 3.965 ( -9.256 -5.344 -6.089) 12.301 5.338 ( 7.214 4.165 1.985) 8.563 5.560 ( 15.716 9.074 6.161) 19.165 6.701 ( 3.427 1.979 0.388) 3.976 7.399 ( -1.542 -0.890 5.760) 6.029 7.744 ( 2.325 1.342 0.989) 2.861 10.308 ( -9.618 -5.553 -0.065) 11.106 10.867 ( 1.043 0.602 0.877) 1.490 11.787 ( -15.438 -8.913 -0.432) 17.831 13.617 ( 3.074 1.775 -0.385) 3.570 15.039 ( 1.007 0.582 4.075) 4.238 15.960 ( -0.402 -0.232 -8.347) 8.359 ======================= Grid point 7 (8/192) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.874 ( 3.670 2.119 -1.087) 4.375 3.427 ( 12.288 7.095 -1.039) 14.227 3.714 ( -11.343 -6.549 -1.135) 13.147 3.733 ( 1.133 0.654 1.145) 1.738 5.460 ( 2.724 1.573 0.588) 3.200 5.818 ( 5.665 3.271 1.912) 6.815 6.758 ( 1.264 0.730 0.159) 1.469 7.372 ( -0.643 -0.371 2.261) 2.380 7.784 ( 0.908 0.524 0.250) 1.078 10.147 ( -3.614 -2.086 -0.065) 4.173 10.924 ( 2.597 1.499 0.594) 3.057 11.500 ( -7.504 -4.333 -0.588) 8.685 13.669 ( 1.185 0.684 -0.115) 1.373 15.053 ( 0.251 0.145 1.540) 1.567 15.951 ( -0.254 -0.146 -3.015) 3.029 ======================= Grid point 16 (9/192) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( 12.537 21.714 0.000) 25.073 1.142 ( 15.150 26.241 0.000) 30.301 1.819 ( 24.777 42.915 0.000) 49.554 3.279 ( 1.927 3.338 0.000) 3.854 3.550 ( 8.618 14.927 0.000) 17.236 5.630 ( -4.245 -7.352 0.000) 8.490 6.273 ( 1.513 2.620 0.000) 3.025 7.309 ( 1.774 3.073 0.000) 3.548 7.574 ( 0.273 0.473 0.000) 0.546 11.350 ( -2.453 -4.248 0.000) 4.906 12.175 ( -15.145 -26.232 0.000) 30.290 13.330 ( -4.344 -7.523 0.000) 8.687 13.679 ( -5.471 -9.475 0.000) 10.941 14.323 ( 11.608 20.105 0.000) 23.215 15.707 ( 2.472 4.281 0.000) 4.944 ======================= Grid point 17 (10/192) ======================= q-point: ( 0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.330 ( 15.631 20.107 -1.263) 25.499 1.680 ( 17.700 20.368 0.106) 26.984 2.714 ( 30.157 33.975 -0.469) 45.431 3.365 ( 2.746 5.224 1.011) 5.988 3.919 ( 14.668 15.343 -0.710) 21.238 5.446 ( -7.045 -8.154 1.434) 10.871 6.345 ( 2.912 3.597 0.154) 4.631 7.380 ( 2.551 2.660 -0.378) 3.705 7.584 ( 0.405 0.195 3.581) 3.609 11.225 ( -6.243 -5.552 0.897) 8.403 11.648 ( -16.944 -18.626 -0.178) 25.180 13.112 ( -5.959 -18.662 2.410) 19.738 13.513 ( -6.034 0.044 0.415) 6.048 14.682 ( 7.827 15.387 3.824) 17.682 15.795 ( 4.166 0.976 -8.378) 9.408 ======================= Grid point 18 (11/192) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.811 ( 15.821 18.714 -1.875) 24.578 2.172 ( 16.808 15.873 0.268) 23.120 3.451 ( 7.958 7.894 1.004) 11.254 3.557 ( 20.994 23.648 -3.682) 31.836 4.360 ( 17.752 13.906 0.112) 22.550 5.240 ( -6.574 -6.584 5.079) 10.601 6.447 ( 3.854 4.465 0.269) 5.904 7.441 ( 1.529 1.396 0.341) 2.098 7.597 ( 1.218 0.123 5.705) 5.835 11.015 ( -10.242 -6.596 0.922) 12.217 11.223 ( -12.834 -12.202 0.499) 17.715 12.753 ( -11.137 -20.203 2.976) 23.261 13.472 ( -1.122 3.204 -0.856) 3.501 14.912 ( 2.796 11.454 5.620) 13.061 15.866 ( 4.428 -2.190 -11.865) 12.852 ======================= Grid point 19 (12/192) ======================= q-point: ( 0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.259 ( 13.842 16.646 -2.396) 21.781 2.599 ( 15.062 12.401 0.020) 19.510 3.577 ( 2.769 5.598 2.803) 6.846 4.066 ( 8.345 12.080 -12.197) 19.088 4.837 ( 20.795 13.010 3.971) 24.848 5.140 ( 1.143 -0.376 9.217) 9.295 6.566 ( 3.945 4.932 0.358) 6.326 7.453 ( -0.852 -0.048 4.263) 4.347 7.637 ( 2.955 0.339 3.431) 4.541 10.738 ( -12.865 -6.667 0.462) 14.497 10.952 ( -6.375 -7.215 0.706) 9.653 12.332 ( -13.534 -18.207 1.583) 22.741 13.521 ( 1.853 4.371 -0.888) 4.830 15.028 ( -0.521 7.892 6.102) 9.990 15.906 ( 3.638 -3.985 -12.190) 13.331 ======================= Grid point 20 (13/192) ======================= q-point: ( 0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.626 ( 9.744 13.560 -2.576) 16.895 2.963 ( 13.377 9.621 -0.566) 16.487 3.668 ( 1.810 3.559 2.707) 4.824 4.110 ( -8.044 2.760 -9.026) 12.401 5.254 ( 7.354 5.210 2.884) 9.463 5.335 ( 19.719 9.230 7.859) 23.147 6.680 ( 2.996 4.782 0.383) 5.656 7.422 ( -1.839 -0.618 5.959) 6.267 7.699 ( 3.413 0.107 1.220) 3.627 10.447 ( -12.082 -5.615 0.047) 13.323 10.843 ( -0.151 -3.313 0.753) 3.401 11.919 ( -13.168 -15.388 0.085) 20.253 13.610 ( 2.187 5.276 -0.609) 5.743 15.069 ( -1.756 4.761 5.321) 7.353 15.917 ( 2.622 -4.336 -10.003) 11.213 ======================= Grid point 21 (14/192) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.869 ( 3.861 9.666 -1.840) 10.570 3.272 ( 11.986 6.494 -0.810) 13.656 3.691 ( -0.934 -2.560 0.898) 2.869 3.963 ( -11.502 7.117 -2.453) 13.747 5.412 ( 5.051 2.787 1.518) 5.965 5.695 ( 12.054 3.962 3.386) 13.133 6.763 ( 1.057 3.982 0.264) 4.128 7.386 ( -1.362 -0.512 3.951) 4.210 7.751 ( 2.561 -0.521 0.377) 2.641 10.223 ( -7.558 -2.850 -0.078) 8.077 10.862 ( 4.039 -1.226 0.764) 4.289 11.574 ( -9.324 -11.275 -0.667) 14.646 13.691 ( 0.336 5.414 -0.311) 5.434 15.075 ( -1.556 2.515 3.151) 4.321 15.915 ( 2.016 -3.876 -5.659) 7.149 ======================= Grid point 22 (15/192) ======================= q-point: ( 0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.953 ( -3.157 5.468 0.000) 6.314 3.477 ( 2.442 -4.229 -0.000) 4.884 3.597 ( 0.009 -0.016 -0.000) 0.019 3.902 ( -7.348 12.727 -0.000) 14.696 5.473 ( 0.196 -0.339 0.000) 0.392 5.824 ( 1.520 -2.632 0.000) 3.040 6.793 ( -1.520 2.633 0.000) 3.040 7.370 ( -0.065 0.113 0.000) 0.130 7.772 ( 0.868 -1.504 -0.000) 1.737 10.139 ( -0.668 1.158 -0.000) 1.337 10.909 ( 1.737 -3.008 -0.000) 3.473 11.415 ( 2.146 -3.717 0.000) 4.292 13.723 ( -2.516 4.358 0.000) 5.032 15.073 ( -1.038 1.798 -0.000) 2.076 15.913 ( 2.006 -3.474 -0.000) 4.011 ======================= Grid point 33 (16/192) ======================= q-point: ( 0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.771 ( 12.885 22.317 0.000) 25.770 2.102 ( 11.762 20.373 0.000) 23.525 3.385 ( 13.743 23.804 0.000) 27.487 3.529 ( 9.635 16.688 0.000) 19.270 4.266 ( 10.427 18.060 0.000) 20.854 5.266 ( -5.068 -8.778 0.000) 10.136 6.437 ( 3.065 5.308 0.000) 6.130 7.433 ( 1.316 2.280 0.000) 2.633 7.586 ( 0.089 0.154 0.000) 0.178 11.076 ( -5.233 -9.064 0.000) 10.466 11.281 ( -9.544 -16.530 0.000) 19.087 12.726 ( -10.958 -18.980 0.000) 21.916 13.507 ( 0.083 0.144 0.000) 0.167 14.968 ( 6.740 11.675 0.000) 13.481 15.798 ( -0.280 -0.485 0.000) 0.560 ======================= Grid point 34 (17/192) ======================= q-point: ( 0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.221 ( 12.562 20.666 -0.851) 24.200 2.501 ( 12.094 15.901 0.062) 19.977 3.587 ( 3.211 5.993 1.011) 6.874 4.061 ( 12.672 22.998 -5.477) 26.824 4.647 ( 14.542 13.669 2.457) 20.108 5.131 ( -1.637 -2.892 3.384) 4.742 6.557 ( 3.692 6.120 0.133) 7.149 7.463 ( 0.095 0.641 1.299) 1.452 7.598 ( 1.359 0.072 1.772) 2.234 10.861 ( -8.679 -8.429 0.296) 12.102 10.986 ( -7.629 -10.608 0.237) 13.069 12.335 ( -10.544 -20.149 0.740) 22.754 13.539 ( 1.397 3.823 -0.419) 4.092 15.144 ( 0.277 10.475 4.233) 11.302 15.786 ( 2.540 -5.312 -6.704) 8.923 ======================= Grid point 35 (18/192) ======================= q-point: ( 0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.621 ( 9.710 17.941 -1.521) 20.457 2.855 ( 11.390 12.475 -0.026) 16.893 3.674 ( 1.390 2.768 1.421) 3.408 4.299 ( -4.445 11.453 -9.405) 15.472 5.070 ( 18.850 7.740 9.232) 22.371 5.196 ( 6.332 7.091 1.202) 9.583 6.685 ( 3.201 6.430 0.227) 7.186 7.447 ( -1.582 -0.625 3.989) 4.336 7.639 ( 2.979 0.024 0.699) 3.060 10.597 ( -11.402 -7.266 0.118) 13.521 10.814 ( -2.163 -5.924 0.426) 6.321 11.946 ( -10.452 -18.834 0.286) 21.542 13.631 ( 2.658 6.448 -0.595) 7.000 15.198 ( -4.566 8.195 6.361) 11.334 15.785 ( 4.782 -7.436 -9.387) 12.895 ======================= Grid point 36 (19/192) ======================= q-point: ( 0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.919 ( 5.024 14.349 -1.998) 15.334 3.155 ( 9.766 9.049 0.329) 13.318 3.684 ( -0.713 -2.143 0.481) 2.309 4.263 ( -10.621 12.372 -4.507) 16.917 5.335 ( 7.620 2.784 4.445) 9.250 5.496 ( 14.432 5.786 1.968) 15.673 6.793 ( 1.585 6.111 0.232) 6.317 7.405 ( -1.738 -1.287 3.988) 4.536 7.694 ( 3.088 -0.270 0.129) 3.103 10.342 ( -9.605 -4.782 -0.025) 10.729 10.777 ( 2.614 -2.926 0.564) 3.964 11.594 ( -8.727 -15.788 -0.381) 18.043 13.747 ( 1.586 7.975 -0.530) 8.149 15.172 ( -5.276 4.897 5.042) 8.788 15.799 ( 4.830 -6.919 -7.278) 11.143 ======================= Grid point 37 (20/192) ======================= q-point: ( 0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.083 ( -1.402 10.847 -1.144) 10.997 3.370 ( 6.689 2.743 0.748) 7.268 3.619 ( -2.547 -3.030 -0.495) 3.989 4.218 ( -10.659 16.143 -0.902) 19.365 5.447 ( 2.881 0.624 1.058) 3.132 5.717 ( 7.568 -1.905 0.991) 7.867 6.858 ( -1.008 5.116 0.097) 5.215 7.371 ( -0.449 -1.206 1.605) 2.057 7.733 ( 1.806 -1.009 0.023) 2.068 10.185 ( -4.131 -0.974 -0.027) 4.244 10.821 ( 4.154 -2.488 0.407) 4.859 11.347 ( -2.461 -10.533 -0.416) 10.825 13.830 ( -1.868 7.753 -0.228) 7.978 15.134 ( -3.235 3.241 1.850) 4.939 15.810 ( 3.963 -6.235 -2.641) 7.845 ======================= Grid point 49 (21/192) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.629 ( 10.683 18.504 0.000) 21.367 2.818 ( 8.711 15.088 0.000) 17.422 3.675 ( 1.254 2.171 0.000) 2.507 4.430 ( 6.691 11.590 0.000) 13.382 4.907 ( 7.095 12.288 0.000) 14.189 5.177 ( 4.427 7.667 0.000) 8.854 6.690 ( 3.855 6.677 0.000) 7.710 7.460 ( -0.655 -1.134 0.000) 1.309 7.609 ( 0.742 1.285 0.000) 1.484 10.667 ( -6.168 -10.683 0.000) 12.335 10.803 ( -3.854 -6.675 0.000) 7.708 11.936 ( -10.774 -18.662 0.000) 21.549 13.641 ( 3.574 6.190 0.000) 7.147 15.317 ( 3.354 5.810 0.000) 6.708 15.670 ( -3.026 -5.241 0.000) 6.051 ======================= Grid point 50 (22/192) ======================= q-point: ( 0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.957 ( 7.324 14.036 -1.089) 15.869 3.116 ( 7.996 13.247 0.639) 15.486 3.672 ( -0.940 -2.636 0.029) 2.799 4.553 ( -4.848 13.054 -3.957) 14.477 5.167 ( 12.016 3.569 5.148) 13.551 5.381 ( 7.149 8.424 -0.460) 11.058 6.821 ( 2.928 6.676 0.086) 7.290 7.417 ( -1.762 -2.491 1.754) 3.519 7.650 ( 2.117 1.301 -0.059) 2.485 10.438 ( -7.929 -8.135 0.005) 11.360 10.722 ( 0.012 -2.873 0.202) 2.881 11.577 ( -8.908 -17.000 -0.105) 19.193 13.785 ( 3.786 8.447 -0.295) 9.261 15.349 ( -6.924 6.315 5.889) 11.068 15.616 ( 5.579 -8.700 -6.753) 12.346 ======================= Grid point 51 (23/192) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.182 ( 3.976 10.608 -2.600) 11.623 3.336 ( 2.911 8.588 3.103) 9.584 3.613 ( -0.919 -3.897 -1.150) 4.166 4.576 ( -9.365 17.002 -2.147) 19.529 5.368 ( 7.677 0.523 3.330) 8.385 5.557 ( 7.216 -0.080 -0.295) 7.222 6.922 ( 0.698 6.295 0.064) 6.334 7.359 ( -1.004 -3.345 1.559) 3.825 7.699 ( 1.758 0.835 -0.037) 1.947 10.249 ( -5.524 -4.119 -0.006) 6.891 10.735 ( 3.116 -0.861 0.331) 3.250 11.287 ( -5.206 -13.908 -0.339) 14.854 13.925 ( 1.221 8.933 -0.338) 9.023 15.261 ( -7.051 3.735 3.696) 8.794 15.648 ( 6.194 -7.455 -4.303) 10.605 ======================= Grid point 52 (24/192) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.292 ( -5.079 8.798 0.000) 10.159 3.383 ( 0.259 -0.449 -0.000) 0.518 3.588 ( 0.256 -0.444 -0.000) 0.513 4.579 ( -10.530 18.239 -0.000) 21.060 5.440 ( 0.769 -1.332 0.000) 1.538 5.622 ( 4.037 -6.993 -0.000) 8.074 6.963 ( -2.851 4.939 0.000) 5.703 7.330 ( 1.590 -2.753 0.000) 3.179 7.720 ( 0.096 -0.166 -0.000) 0.191 10.177 ( -0.001 0.002 -0.000) 0.002 10.773 ( 1.061 -1.838 -0.000) 2.122 11.154 ( 4.633 -8.024 0.000) 9.265 13.986 ( -3.972 6.880 0.000) 7.944 15.213 ( -2.704 4.684 -0.000) 5.409 15.666 ( 4.431 -7.676 -0.000) 8.863 ======================= Grid point 66 (25/192) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.189 ( 5.244 9.083 0.000) 10.488 3.377 ( 6.407 11.097 0.000) 12.813 3.592 ( -2.594 -4.493 0.000) 5.188 4.796 ( 5.540 9.595 0.000) 11.079 5.247 ( 2.731 4.730 0.000) 5.462 5.498 ( 1.566 2.712 0.000) 3.131 6.950 ( 3.332 5.771 0.000) 6.664 7.348 ( -2.295 -3.975 0.000) 4.590 7.688 ( 1.192 2.065 0.000) 2.384 10.280 ( -3.914 -6.780 0.000) 7.829 10.702 ( 0.562 0.974 0.000) 1.125 11.260 ( -7.934 -13.741 0.000) 15.867 13.961 ( 4.692 8.127 0.000) 9.384 15.441 ( -2.725 -4.721 0.000) 5.451 15.457 ( 0.566 0.981 0.000) 1.133 ======================= Grid point 67 (26/192) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.345 ( 3.986 5.634 -1.470) 7.056 3.466 ( -5.480 1.661 3.111) 6.517 3.568 ( 2.970 1.296 -1.739) 3.678 4.920 ( -5.992 15.680 -0.750) 16.802 5.366 ( 7.252 -0.466 1.669) 7.456 5.492 ( 0.154 -6.018 -0.791) 6.071 7.047 ( 0.253 5.893 -0.023) 5.898 7.272 ( -0.334 -4.943 0.248) 4.961 7.722 ( 0.472 1.115 -0.000) 1.211 10.180 ( -1.619 -2.487 0.002) 2.967 10.752 ( 1.947 2.697 0.103) 3.328 11.033 ( -2.349 -10.820 -0.112) 11.073 14.089 ( 0.514 6.317 -0.078) 6.338 15.328 ( -5.491 3.076 1.367) 6.441 15.505 ( 5.051 -6.246 -1.418) 8.157 ======================= Grid point 82 (27/192) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.431 ( -1.583 -2.742 0.000) 3.166 3.431 ( 1.583 2.742 0.000) 3.166 3.607 ( -0.000 -0.000 0.000) 0.000 5.136 ( -0.000 -0.000 0.000) 0.000 5.368 ( -1.188 -2.057 0.000) 2.376 5.368 ( 1.188 2.057 0.000) 2.376 7.164 ( -2.757 -4.775 0.000) 5.514 7.164 ( 2.757 4.775 0.000) 5.514 7.734 ( -0.000 -0.000 0.000) 0.000 10.154 ( -0.000 -0.000 0.000) 0.000 10.850 ( -3.444 -5.965 0.000) 6.888 10.850 ( 3.444 5.965 0.000) 6.888 14.158 ( -0.000 -0.000 0.000) 0.000 15.399 ( -2.063 -3.574 0.000) 4.127 15.399 ( 2.063 3.574 0.000) 4.127 ======================= Grid point 241 (28/192) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( 0.000 -0.000 31.329) 31.329 0.613 ( 0.000 0.000 31.329) 31.329 0.978 ( -0.000 -0.000 50.378) 50.378 3.163 ( 0.000 0.000 -5.148) 5.148 3.163 ( 0.000 0.000 -5.148) 5.148 5.665 ( -0.000 -0.000 -12.817) 12.817 6.217 ( 0.000 -0.000 -0.355) 0.355 6.217 ( -0.000 0.000 -0.355) 0.355 9.863 ( 0.000 0.000 2.114) 2.114 11.458 ( 0.000 0.000 2.322) 2.322 11.458 ( 0.000 -0.000 2.322) 2.322 13.430 ( 0.000 0.000 -1.687) 1.687 13.430 ( -0.000 -0.000 -1.687) 1.687 13.957 ( 0.000 0.000 -0.599) 0.599 16.445 ( -0.000 0.000 0.528) 0.528 ======================= Grid point 242 (29/192) ======================= q-point: ( 0.07 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( 12.014 6.936 23.637) 27.407 0.779 ( 18.011 10.399 18.262) 27.677 1.509 ( 32.819 18.948 33.940) 50.873 3.196 ( 2.323 1.341 -4.450) 5.195 3.276 ( 9.717 5.610 -5.345) 12.428 5.616 ( -3.587 -2.071 -11.925) 12.624 6.236 ( 1.536 0.887 -0.306) 1.799 6.587 ( 20.766 11.989 -20.307) 31.422 8.569 ( -43.389 -25.051 39.627) 63.878 11.446 ( -2.018 -1.165 2.836) 3.671 12.281 ( 5.319 3.071 -20.124) 21.040 13.403 ( -1.395 -0.805 -2.241) 2.760 13.518 ( 7.682 4.435 -12.774) 15.552 14.135 ( 15.849 9.150 1.993) 18.409 15.964 ( -22.792 -13.159 20.976) 33.654 ======================= Grid point 243 (30/192) ======================= q-point: ( 0.13 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( 17.480 10.092 14.046) 24.591 1.317 ( 24.546 14.172 4.530) 28.703 2.324 ( 34.509 19.924 19.316) 44.282 3.272 ( 4.042 2.334 -3.372) 5.758 3.601 ( 17.232 9.949 -4.353) 20.368 5.508 ( -5.186 -2.994 -8.345) 10.271 6.289 ( 2.972 1.716 -0.345) 3.449 7.002 ( 14.288 8.249 -18.452) 24.752 7.952 ( -14.452 -8.344 18.505) 24.918 11.355 ( -5.766 -3.329 2.578) 7.139 11.995 ( -19.646 -11.343 1.112) 22.712 13.374 ( -0.722 -0.417 -2.196) 2.349 13.473 ( -10.631 -6.138 -10.462) 16.130 14.601 ( 18.700 10.797 8.867) 23.343 15.636 ( -6.114 -3.530 3.297) 7.792 ======================= Grid point 244 (31/192) ======================= q-point: ( 0.20 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.543 ( 18.600 10.739 7.803) 22.851 1.876 ( 22.159 12.794 1.294) 25.620 3.083 ( 28.510 16.460 4.346) 33.207 3.384 ( 5.307 3.064 -1.852) 6.402 4.069 ( 21.935 12.664 -0.866) 25.343 5.391 ( -4.211 -2.431 -1.620) 5.125 6.375 ( 4.223 2.438 -0.456) 4.898 7.276 ( 9.051 5.225 -10.267) 14.650 7.742 ( -4.705 -2.717 5.540) 7.760 11.170 ( -9.914 -5.724 1.746) 11.580 11.527 ( -18.581 -10.728 5.468) 22.142 13.115 ( -18.260 -10.542 -5.172) 21.710 13.379 ( 1.216 0.702 -1.648) 2.165 14.940 ( 10.077 5.818 14.881) 18.890 15.596 ( 1.320 0.762 -11.517) 11.618 ======================= Grid point 245 (32/192) ======================= q-point: ( 0.27 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.972 ( 17.387 10.038 3.110) 20.316 2.353 ( 18.199 10.507 -0.270) 21.016 3.516 ( 5.738 3.313 0.007) 6.625 3.621 ( 16.288 9.404 -8.677) 20.712 4.613 ( 23.193 13.391 2.902) 26.938 5.341 ( 0.827 0.477 6.933) 6.999 6.485 ( 4.908 2.834 -0.596) 5.699 7.435 ( 4.619 2.667 -4.064) 6.705 7.689 ( -0.384 -0.222 0.709) 0.836 10.897 ( -12.799 -7.389 0.942) 14.809 11.151 ( -12.849 -7.419 4.257) 15.436 12.653 ( -20.210 -11.668 -3.103) 23.541 13.432 ( 3.188 1.841 -1.021) 3.820 15.101 ( 4.133 2.386 14.046) 14.835 15.651 ( 2.779 1.604 -14.788) 15.132 ======================= Grid point 246 (33/192) ======================= q-point: ( 0.33 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.351 ( 14.394 8.310 -0.750) 16.638 2.741 ( 14.773 8.529 -2.389) 17.224 3.646 ( 5.015 2.896 1.848) 6.079 3.849 ( 3.588 2.072 -11.364) 12.096 5.096 ( 15.976 9.224 1.144) 18.483 5.464 ( 9.953 5.746 13.320) 17.592 6.600 ( 4.641 2.679 -0.745) 5.410 7.504 ( 1.314 0.759 -0.289) 1.545 7.700 ( 0.953 0.550 -0.030) 1.101 10.587 ( -12.853 -7.421 0.638) 14.855 10.930 ( -5.793 -3.345 1.488) 6.853 12.181 ( -19.366 -11.181 -2.449) 22.496 13.520 ( 3.985 2.301 -0.638) 4.646 15.155 ( 0.674 0.389 10.141) 10.171 15.717 ( 2.849 1.645 -12.413) 12.842 ======================= Grid point 247 (34/192) ======================= q-point: ( 0.40 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.642 ( 9.988 5.767 -3.525) 12.060 3.064 ( 12.800 7.390 -4.721) 15.516 3.743 ( 3.024 1.746 3.158) 4.708 3.832 ( -4.154 -2.398 -6.357) 7.964 5.358 ( 7.380 4.261 0.471) 8.535 5.747 ( 11.344 6.549 11.601) 17.497 6.695 ( 3.268 1.887 -0.936) 3.888 7.500 ( -1.520 -0.877 3.470) 3.889 7.727 ( 1.210 0.699 -1.856) 2.323 10.316 ( -9.532 -5.504 0.832) 11.038 10.870 ( 0.392 0.226 -0.632) 0.778 11.758 ( -15.879 -9.168 -2.438) 18.497 13.608 ( 3.248 1.875 -0.486) 3.782 15.144 ( -1.353 -0.781 6.159) 6.354 15.790 ( 3.426 1.978 -8.301) 9.195 ======================= Grid point 248 (35/192) ======================= q-point: ( 0.47 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.815 ( 4.533 2.617 -4.585) 6.958 3.352 ( 11.299 6.523 -7.262) 14.932 3.688 ( -7.082 -4.089 -0.243) 8.181 3.781 ( 0.027 0.016 3.400) 3.400 5.470 ( 2.059 1.189 0.266) 2.392 5.922 ( 2.680 1.547 8.229) 8.791 6.747 ( 1.025 0.592 -1.184) 1.674 7.442 ( -3.076 -1.776 4.484) 5.721 7.748 ( 0.314 0.181 -3.582) 3.600 10.158 ( -3.453 -1.993 1.171) 4.155 10.912 ( 1.752 1.011 -1.795) 2.705 11.472 ( -6.893 -3.980 -2.302) 8.286 13.664 ( 1.332 0.769 -0.397) 1.589 15.100 ( -2.171 -1.254 3.079) 3.971 15.881 ( 4.195 2.422 -3.866) 6.197 ======================= Grid point 249 (36/192) ======================= q-point: (-0.47 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.850 ( -1.701 -0.982 -3.398) 3.925 3.399 ( -9.454 -5.458 -4.564) 11.832 3.712 ( 11.320 6.536 -0.464) 13.080 3.744 ( -3.035 -1.752 2.131) 4.102 5.451 ( -3.769 -2.176 -0.440) 4.375 5.859 ( -7.993 -4.615 5.999) 11.008 6.742 ( -1.458 -0.842 -1.398) 2.188 7.368 ( -2.963 -1.711 1.907) 3.917 7.735 ( -1.476 -0.852 -4.669) 4.970 10.160 ( 3.605 2.081 1.256) 4.348 10.892 ( -2.941 -1.698 -2.523) 4.231 11.491 ( 7.978 4.606 -1.553) 9.342 13.668 ( -0.987 -0.570 -0.234) 1.164 15.048 ( -2.113 -1.220 1.097) 2.675 15.984 ( 4.417 2.550 0.315) 5.109 ======================= Grid point 250 (37/192) ======================= q-point: (-0.40 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.731 ( -8.376 -4.836 -0.113) 9.672 3.115 ( -13.673 -7.894 -1.351) 15.846 3.647 ( -4.840 -2.795 -0.531) 5.614 4.009 ( 12.477 7.204 -2.210) 14.576 5.289 ( -10.029 -5.790 -2.141) 11.777 5.557 ( -16.915 -9.766 5.416) 20.269 6.682 ( -3.476 -2.007 -1.461) 4.271 7.314 ( -1.360 -0.785 -2.492) 2.946 7.678 ( -3.288 -1.898 -5.747) 6.888 10.318 ( 9.326 5.384 0.910) 10.807 10.841 ( -0.338 -0.195 -1.656) 1.701 11.773 ( 14.591 8.424 -1.855) 16.950 13.622 ( -2.784 -1.608 0.062) 3.216 15.002 ( -1.899 -1.096 0.191) 2.201 16.081 ( 3.608 2.083 3.874) 5.689 ======================= Grid point 251 (38/192) ======================= q-point: (-0.33 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.459 ( -14.296 -8.254 3.946) 16.972 2.763 ( -16.120 -9.307 -0.422) 18.619 3.527 ( -5.136 -2.966 -3.267) 6.771 4.228 ( 2.630 1.518 -1.839) 3.550 4.974 ( -16.213 -9.360 -2.650) 18.907 5.141 ( -14.875 -8.588 3.822) 17.597 6.584 ( -4.627 -2.671 -1.356) 5.512 7.312 ( 1.283 0.741 -5.796) 5.982 7.581 ( -4.872 -2.813 -7.437) 9.325 10.578 ( 12.120 6.997 0.264) 13.997 10.902 ( 5.799 3.348 0.576) 6.721 12.147 ( 16.610 9.590 -3.646) 19.523 13.547 ( -3.323 -1.919 0.454) 3.864 14.952 ( -2.507 -1.448 0.346) 2.916 16.146 ( 1.704 0.984 6.504) 6.795 ======================= Grid point 252 (39/192) ======================= q-point: (-0.27 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.073 ( -17.977 -10.379 7.746) 22.156 2.350 ( -18.877 -10.899 0.245) 21.799 3.410 ( -4.724 -2.727 -4.897) 7.331 3.928 ( -26.519 -15.311 1.680) 30.668 4.567 ( -18.709 -10.801 1.952) 21.691 5.039 ( 5.916 3.416 -4.804) 8.351 6.471 ( -4.803 -2.773 -1.144) 5.663 7.362 ( 0.862 0.498 -6.515) 6.591 7.463 ( -3.045 -1.758 -8.996) 9.658 10.866 ( 11.767 6.794 -0.327) 13.592 11.126 ( 13.312 7.686 3.736) 15.819 12.542 ( 16.564 9.563 -7.061) 20.389 13.476 ( -2.453 -1.416 0.774) 2.937 14.869 ( -4.852 -2.801 1.422) 5.780 16.156 ( -0.909 -0.525 8.143) 8.210 ======================= Grid point 253 (40/192) ======================= q-point: (-0.20 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.630 ( -19.044 -10.995 11.757) 24.936 1.865 ( -22.201 -12.818 0.878) 25.651 3.170 ( -35.312 -20.388 8.987) 41.754 3.306 ( -3.984 -2.300 -5.546) 7.205 4.098 ( -20.288 -11.713 -0.386) 23.430 5.251 ( 9.948 5.744 -7.796) 13.883 6.364 ( -4.104 -2.369 -0.898) 4.823 7.227 ( -9.224 -5.325 -14.230) 17.774 7.565 ( 8.714 5.031 0.963) 10.108 11.117 ( 9.257 5.345 -0.426) 10.698 11.531 ( 20.635 11.913 6.759) 24.767 12.918 ( 14.885 8.594 -11.929) 20.922 13.436 ( -0.870 -0.503 0.740) 1.248 14.706 ( -9.198 -5.311 3.036) 11.047 16.105 ( -3.279 -1.893 9.259) 10.003 ======================= Grid point 254 (41/192) ======================= q-point: (-0.13 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( -17.784 -10.268 17.102) 26.724 1.306 ( -24.755 -14.292 3.107) 28.753 2.314 ( -36.332 -20.976 19.875) 46.422 3.225 ( -2.866 -1.655 -5.688) 6.581 3.641 ( -17.672 -10.203 -2.686) 20.582 5.466 ( 7.799 4.503 -10.441) 13.788 6.282 ( -2.834 -1.636 -0.667) 3.340 6.962 ( -13.403 -7.738 -20.081) 25.353 7.862 ( 17.709 10.224 16.450) 26.244 11.299 ( 6.110 3.527 0.189) 7.057 12.064 ( 22.665 13.086 5.285) 26.700 13.221 ( 9.929 5.733 -17.449) 20.878 13.431 ( 0.221 0.128 0.174) 0.309 14.430 ( -13.932 -8.044 4.420) 16.684 16.023 ( -2.568 -1.482 11.918) 12.282 ======================= Grid point 255 (42/192) ======================= q-point: (-0.07 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( -18.763 -10.833 16.084) 26.983 0.812 ( -13.458 -7.770 24.913) 29.362 1.491 ( -32.119 -18.544 34.247) 50.482 3.174 ( -1.343 -0.776 -5.547) 5.760 3.298 ( -10.638 -6.142 -4.291) 13.011 5.609 ( 4.298 2.482 -12.242) 13.210 6.232 ( -1.365 -0.788 -0.480) 1.648 6.574 ( -19.548 -11.286 -20.069) 30.203 8.544 ( 45.601 26.328 39.655) 65.918 11.409 ( 3.318 1.916 1.279) 4.039 12.365 ( -9.364 -5.406 -19.590) 22.376 13.347 ( 2.353 1.359 -11.437) 11.756 13.437 ( 0.123 0.071 -0.761) 0.774 14.106 ( -11.252 -6.496 2.493) 13.229 16.088 ( 11.522 6.652 18.798) 23.030 ======================= Grid point 257 (43/192) ======================= q-point: ( 0.07 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( 7.365 19.350 17.136) 26.876 1.155 ( 14.517 23.957 6.040) 28.656 2.091 ( 20.913 34.675 23.282) 46.709 3.232 ( 3.564 2.685 -4.815) 6.565 3.511 ( 7.564 16.262 -3.863) 18.346 5.526 ( -2.399 -6.551 -10.349) 12.481 6.269 ( 1.759 2.457 -0.423) 3.051 6.889 ( 10.126 14.668 -20.817) 27.405 8.022 ( -9.412 -22.244 23.046) 33.384 11.365 ( -0.718 -5.784 1.428) 6.001 12.165 ( -13.897 -16.528 0.017) 21.594 13.263 ( -0.876 -11.013 -7.141) 13.155 13.526 ( 2.647 -2.763 -8.932) 9.717 14.411 ( 15.612 15.260 4.679) 22.327 15.856 ( -14.424 2.593 11.851) 18.847 ======================= Grid point 258 (44/192) ======================= q-point: ( 0.13 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( 12.184 19.497 10.865) 25.428 1.681 ( 17.910 20.114 1.748) 26.989 2.829 ( 24.041 27.997 10.101) 38.260 3.344 ( 4.530 4.822 -3.213) 7.355 3.886 ( 14.923 17.251 -1.980) 22.896 5.406 ( -2.823 -6.776 -5.385) 9.104 6.343 ( 3.021 3.504 -0.400) 4.644 7.179 ( 8.976 8.371 -13.834) 18.494 7.756 ( -3.556 -9.497 8.203) 13.043 11.246 ( -5.454 -7.013 1.221) 8.968 11.705 ( -16.439 -16.716 5.781) 24.147 13.080 ( -2.989 -19.779 -5.342) 20.705 13.470 ( -4.451 0.663 -4.153) 6.124 14.824 ( 13.775 10.532 8.358) 19.249 15.694 ( -9.159 6.393 -0.964) 11.211 ======================= Grid point 259 (45/192) ======================= q-point: ( 0.20 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.854 ( 13.036 18.711 6.072) 23.599 2.173 ( 16.630 15.617 0.407) 22.817 3.429 ( 13.656 12.164 -3.108) 18.550 3.507 ( 8.408 13.296 -2.530) 15.933 4.377 ( 20.071 16.918 2.349) 26.355 5.314 ( -0.060 -4.817 2.216) 5.303 6.445 ( 3.871 4.418 -0.480) 5.894 7.374 ( 5.799 4.053 -6.680) 9.730 7.666 ( 0.568 -4.159 1.037) 4.323 11.030 ( -10.095 -7.705 0.604) 12.714 11.284 ( -13.461 -12.595 5.514) 19.241 12.748 ( -10.054 -21.102 -3.449) 23.628 13.444 ( -0.800 3.554 -1.857) 4.089 15.092 ( 5.558 8.425 11.951) 15.643 15.643 ( -2.182 2.468 -10.202) 10.720 ======================= Grid point 260 (46/192) ======================= q-point: ( 0.27 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.256 ( 11.291 17.044 2.161) 20.559 2.587 ( 14.145 11.989 -1.185) 18.580 3.607 ( 4.471 4.865 0.010) 6.608 3.828 ( 5.530 10.961 -11.638) 16.917 4.902 ( 19.055 14.320 3.214) 24.051 5.339 ( 6.983 -0.529 10.034) 12.236 6.564 ( 3.919 4.893 -0.614) 6.299 7.473 ( 2.886 0.807 -2.561) 3.942 7.668 ( 2.189 -1.441 0.008) 2.621 10.746 ( -12.825 -7.280 0.269) 14.750 10.989 ( -7.512 -8.123 2.905) 11.439 12.326 ( -13.870 -18.611 -2.279) 23.322 13.502 ( 2.193 4.570 -0.970) 5.161 15.204 ( -1.350 6.904 11.815) 13.751 15.657 ( 2.979 -1.364 -12.944) 13.352 ======================= Grid point 261 (47/192) ======================= q-point: ( 0.33 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.588 ( 7.772 14.201 -1.123) 16.227 2.928 ( 12.121 9.753 -3.125) 15.868 3.708 ( 2.639 1.613 0.995) 3.249 3.926 ( -3.275 6.889 -8.548) 11.456 5.267 ( 9.325 7.184 0.377) 11.777 5.566 ( 14.811 3.910 12.707) 19.902 6.676 ( 2.899 4.717 -0.785) 5.592 7.501 ( 0.426 -1.080 0.879) 1.457 7.698 ( 2.132 -0.490 -0.299) 2.208 10.451 ( -11.942 -5.853 0.425) 13.306 10.854 ( -0.925 -3.868 0.322) 3.991 11.899 ( -13.893 -15.428 -2.006) 20.858 13.598 ( 2.448 5.302 -0.620) 5.873 15.204 ( -4.149 3.750 8.019) 9.776 15.715 ( 5.150 -1.770 -10.037) 11.419 ======================= Grid point 262 (48/192) ======================= q-point: ( 0.40 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.814 ( 3.285 10.487 -3.371) 11.495 3.222 ( 10.787 7.848 -4.611) 14.115 3.708 ( -1.623 -4.025 0.519) 4.371 3.912 ( -6.438 9.355 -1.660) 11.477 5.431 ( 4.286 2.575 0.395) 5.016 5.826 ( 9.530 1.032 9.171) 13.267 6.755 ( 0.853 3.881 -1.011) 4.100 7.469 ( -1.894 -2.107 3.742) 4.694 7.729 ( 1.593 -0.353 -2.062) 2.629 10.230 ( -7.290 -2.968 0.773) 7.909 10.859 ( 3.483 -1.397 -1.063) 3.900 11.546 ( -9.598 -10.970 -2.150) 14.733 13.682 ( 0.574 5.382 -0.513) 5.437 15.152 ( -4.159 1.060 4.313) 6.085 15.799 ( 5.840 -1.003 -5.736) 8.247 ======================= Grid point 263 (49/192) ======================= q-point: ( 0.47 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.915 ( -2.078 6.771 -3.642) 7.964 3.422 ( 2.620 -1.233 -5.965) 6.630 3.627 ( 0.298 -0.012 2.942) 2.957 3.898 ( -6.650 10.901 0.150) 12.770 5.472 ( -0.624 -1.066 -0.183) 1.249 5.891 ( -0.584 -4.396 6.515) 7.881 6.780 ( -1.763 2.568 -1.244) 3.354 7.403 ( -2.798 -1.935 3.178) 4.655 7.737 ( -0.011 -1.028 -3.373) 3.527 10.149 ( -0.447 0.964 1.008) 1.465 10.888 ( 0.651 -3.191 -1.949) 3.795 11.399 ( 2.964 -3.005 -1.698) 4.550 13.719 ( -2.262 4.436 -0.381) 4.994 15.090 ( -3.274 0.228 1.732) 3.711 15.897 ( 6.179 -0.856 -1.558) 6.429 ======================= Grid point 265 (50/192) ======================= q-point: (-0.47 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.873 ( -8.462 3.001 -1.468) 9.097 3.260 ( -10.738 -7.053 -2.113) 13.020 3.690 ( 0.087 -0.853 1.074) 1.374 3.969 ( 2.053 14.491 -1.988) 14.771 5.382 ( -6.453 -4.633 -1.365) 8.060 5.716 ( -11.135 -8.851 5.301) 15.180 6.746 ( -4.143 1.139 -1.356) 4.505 7.342 ( -2.309 -0.729 -0.283) 2.438 7.705 ( -1.944 -1.882 -4.387) 5.154 10.233 ( 6.252 4.779 0.873) 7.917 10.833 ( -0.900 -3.641 -2.027) 4.263 11.568 ( 14.168 2.566 -1.244) 14.452 13.693 ( -4.620 2.624 -0.109) 5.315 15.044 ( -2.668 1.093 0.100) 2.885 15.994 ( 6.050 -1.745 2.226) 6.679 ======================= Grid point 266 (51/192) ======================= q-point: (-0.40 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.675 ( -14.918 -0.769 2.201) 15.099 2.958 ( -14.853 -6.978 -0.880) 16.434 3.620 ( -5.853 0.028 -1.892) 6.151 4.190 ( 5.800 9.492 -2.439) 11.388 5.145 ( -12.902 -8.224 -3.067) 15.605 5.350 ( -17.561 -9.253 5.548) 20.610 6.663 ( -5.691 -0.000 -1.293) 5.836 7.316 ( -0.557 0.976 -4.300) 4.445 7.632 ( -3.727 -2.285 -5.602) 7.106 10.450 ( 10.630 7.197 0.342) 12.842 10.830 ( 3.764 -0.756 -0.541) 3.877 11.897 ( 18.424 3.587 -2.038) 18.880 13.618 ( -5.422 0.867 0.199) 5.494 15.013 ( -3.211 2.631 -0.499) 4.181 16.068 ( 5.125 -3.578 5.209) 8.136 ======================= Grid point 267 (52/192) ======================= q-point: (-0.33 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.341 ( -19.807 -3.500 5.812) 20.937 2.594 ( -18.283 -6.796 -0.104) 19.506 3.509 ( -6.934 0.832 -4.060) 8.078 4.195 ( -14.224 -5.204 -2.858) 15.414 4.790 ( -16.679 -7.703 2.831) 18.589 5.042 ( -5.724 -0.717 -1.048) 5.863 6.552 ( -6.234 -0.657 -1.094) 6.363 7.345 ( 1.720 2.209 -6.045) 6.662 7.530 ( -5.231 -1.723 -7.518) 9.319 10.730 ( 11.806 7.311 -0.395) 13.891 10.967 ( 10.675 3.006 2.239) 11.314 12.274 ( 19.869 2.892 -4.166) 20.506 13.533 ( -4.468 0.202 0.298) 4.483 14.973 ( -5.489 3.740 0.051) 6.642 16.096 ( 3.372 -6.057 7.017) 9.864 ======================= Grid point 268 (53/192) ======================= q-point: (-0.27 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.921 ( -22.257 -4.682 9.159) 24.519 2.168 ( -22.203 -6.452 0.510) 23.127 3.393 ( -7.304 0.200 -4.765) 8.723 3.633 ( -32.947 -11.615 2.226) 35.005 4.369 ( -21.268 -7.868 1.881) 22.754 5.138 ( 8.524 5.514 -5.010) 11.321 6.436 ( -5.777 -0.777 -0.841) 5.890 7.338 ( -6.298 -1.689 -9.715) 11.700 7.495 ( 3.611 4.001 -4.143) 6.798 10.999 ( 10.709 5.645 -0.664) 12.124 11.272 ( 18.262 6.085 5.504) 20.021 12.649 ( 19.568 1.578 -7.235) 20.923 13.476 ( -2.349 1.009 -0.275) 2.571 14.880 ( -9.839 3.989 1.607) 10.737 16.060 ( 1.227 -8.861 7.611) 11.745 ======================= Grid point 269 (54/192) ======================= q-point: (-0.20 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.474 ( -22.340 -4.665 12.869) 26.201 1.675 ( -26.492 -4.979 1.312) 26.988 2.851 ( -38.810 -9.172 11.503) 41.505 3.307 ( -6.278 1.676 -4.931) 8.158 3.909 ( -21.649 -6.023 -1.331) 22.511 5.354 ( 9.201 4.017 -7.782) 12.703 6.337 ( -4.563 -0.400 -0.608) 4.621 7.153 ( -12.019 -1.319 -15.572) 19.715 7.678 ( 11.071 5.393 6.221) 13.797 11.215 ( 8.126 3.780 -0.049) 8.962 11.719 ( 24.563 5.097 7.106) 26.073 12.990 ( 16.968 1.241 -9.629) 19.549 13.475 ( 0.065 2.756 -2.551) 3.756 14.694 ( -15.850 4.085 3.679) 16.776 15.962 ( 0.012 -11.804 7.829) 14.164 ======================= Grid point 274 (55/192) ======================= q-point: ( 0.13 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.860 ( 10.523 21.781 8.812) 25.745 2.101 ( 11.905 20.296 0.577) 23.537 3.376 ( 8.766 16.806 -2.036) 19.064 3.513 ( 9.701 19.131 -1.739) 21.521 4.280 ( 11.824 20.460 2.198) 23.733 5.243 ( 0.138 -8.660 -2.296) 8.961 6.432 ( 3.267 5.172 -0.487) 6.137 7.329 ( 4.608 5.937 -9.116) 11.815 7.589 ( 1.623 -6.392 -0.584) 6.620 11.072 ( -4.606 -9.972 -0.411) 10.992 11.345 ( -9.778 -17.433 6.340) 20.969 12.677 ( -7.882 -19.165 -4.898) 21.293 13.485 ( -0.146 1.317 -2.018) 2.414 15.007 ( 11.979 6.861 3.467) 14.233 15.823 ( -11.450 5.444 2.387) 12.901 ======================= Grid point 275 (56/192) ======================= q-point: ( 0.20 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.269 ( 10.291 20.906 5.607) 23.967 2.496 ( 11.728 15.688 -0.306) 19.589 3.572 ( 5.033 5.136 -2.766) 7.705 3.898 ( 5.035 20.429 -10.239) 23.400 4.738 ( 16.987 17.616 6.107) 25.223 5.210 ( 4.482 -4.681 4.380) 7.822 6.554 ( 3.771 6.027 -0.492) 7.126 7.427 ( 2.888 0.722 -4.775) 5.627 7.599 ( 3.446 -1.707 -1.646) 4.183 10.856 ( -8.293 -9.214 -0.808) 12.423 11.031 ( -8.370 -11.732 4.155) 14.999 12.320 ( -9.507 -20.193 -2.268) 22.434 13.522 ( 1.251 4.482 -1.203) 4.806 15.242 ( 7.264 5.384 5.013) 10.339 15.680 ( -8.140 1.350 -3.381) 8.917 ======================= Grid point 276 (57/192) ======================= q-point: ( 0.27 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.630 ( 7.296 18.303 2.589) 19.873 2.841 ( 10.757 13.068 -1.336) 16.979 3.675 ( 2.633 1.177 -1.691) 3.343 4.090 ( -2.505 14.859 -10.657) 18.456 5.179 ( 12.065 12.227 2.047) 17.299 5.325 ( 12.982 -0.759 10.791) 16.899 6.681 ( 3.189 6.360 -0.602) 7.140 7.464 ( 1.967 -1.670 -2.582) 3.651 7.648 ( 2.822 -0.176 0.521) 2.875 10.595 ( -11.014 -7.626 -0.485) 13.405 10.832 ( -2.949 -6.790 1.399) 7.534 11.938 ( -10.713 -18.672 -1.189) 21.560 13.617 ( 2.613 6.777 -0.707) 7.297 15.350 ( -3.381 6.711 9.040) 11.755 15.596 ( 2.011 -4.367 -9.743) 10.865 ======================= Grid point 277 (58/192) ======================= q-point: ( 0.33 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.891 ( 3.336 14.155 -0.742) 14.561 3.146 ( 8.939 11.707 -1.285) 14.786 3.685 ( -0.100 -3.197 -0.609) 3.256 4.155 ( -6.541 14.754 -5.772) 17.140 5.380 ( 4.901 3.743 0.655) 6.202 5.616 ( 14.629 0.805 8.969) 17.178 6.788 ( 1.463 6.047 -0.778) 6.270 7.459 ( 0.127 -2.984 0.702) 3.068 7.693 ( 2.131 0.285 0.454) 2.197 10.342 ( -9.300 -5.026 -0.011) 10.571 10.780 ( 2.290 -3.162 -0.263) 3.913 11.578 ( -9.383 -15.444 -1.192) 18.110 13.736 ( 1.638 8.059 -0.589) 8.245 15.281 ( -7.994 3.213 5.479) 10.210 15.655 ( 7.534 -3.792 -6.740) 10.797 ======================= Grid point 278 (59/192) ======================= q-point: ( 0.40 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.042 ( -0.921 11.087 -2.694) 11.447 3.369 ( 4.401 5.748 -1.221) 7.342 3.629 ( -1.137 -2.930 1.462) 3.467 4.176 ( -8.468 15.990 -2.863) 18.319 5.458 ( 1.463 -0.018 -0.034) 1.463 5.790 ( 6.632 -4.405 6.114) 10.038 6.849 ( -1.215 5.102 -0.979) 5.335 7.415 ( -1.176 -3.178 2.418) 4.163 7.722 ( 0.798 -0.029 -0.678) 1.047 10.188 ( -3.830 -1.272 0.288) 4.046 10.816 ( 3.520 -2.492 -0.837) 4.393 11.329 ( -2.406 -9.886 -1.395) 10.269 13.822 ( -1.600 7.832 -0.560) 8.013 15.177 ( -5.794 1.387 2.329) 6.397 15.753 ( 7.446 -3.393 -2.897) 8.680 ======================= Grid point 279 (60/192) ======================= q-point: (-0.53 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.076 ( -7.001 8.579 -1.759) 11.212 3.346 ( -6.085 -4.700 -1.895) 7.919 3.652 ( 2.918 1.233 2.908) 4.300 4.201 ( -7.407 17.600 -2.457) 19.252 5.424 ( -3.287 -3.740 -1.208) 5.124 5.756 ( -3.052 -8.177 4.783) 9.953 6.846 ( -4.125 3.573 -1.076) 5.563 7.365 ( -1.282 -1.760 1.051) 2.418 7.715 ( -1.108 -0.924 -1.742) 2.261 10.189 ( 3.105 2.672 0.323) 4.109 10.802 ( -0.577 -4.565 -1.439) 4.821 11.343 ( 10.714 -2.581 -0.759) 11.047 13.829 ( -5.433 5.705 -0.293) 7.884 15.115 ( -3.303 2.491 0.030) 4.137 15.843 ( 7.091 -4.465 0.649) 8.405 ======================= Grid point 280 (61/192) ======================= q-point: (-0.47 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.956 ( -14.067 4.503 1.612) 14.858 3.134 ( -11.556 -4.765 -1.763) 12.623 3.680 ( -0.526 -0.534 0.330) 0.819 4.286 ( -2.726 15.561 -2.738) 16.034 5.260 ( -8.927 -7.151 -2.198) 11.647 5.531 ( -12.046 -8.103 4.898) 15.322 6.780 ( -6.212 1.947 -1.031) 6.591 7.340 ( -0.769 0.526 -2.239) 2.425 7.668 ( -2.651 -1.451 -2.722) 4.067 10.342 ( 8.927 5.446 0.016) 10.457 10.761 ( 1.534 -3.070 -1.019) 3.580 11.592 ( 17.422 -0.120 -0.595) 17.433 13.753 ( -7.514 2.708 0.059) 7.987 15.106 ( -2.484 5.156 -1.650) 5.957 15.908 ( 6.522 -6.643 3.780) 10.047 ======================= Grid point 281 (62/192) ======================= q-point: (-0.40 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.681 ( -19.442 0.653 4.477) 19.961 2.846 ( -15.999 -3.645 -0.761) 16.427 3.632 ( -4.641 0.760 -2.701) 5.423 4.347 ( -5.790 3.882 -6.314) 9.406 4.990 ( -12.738 -4.492 2.817) 13.798 5.213 ( -14.551 -3.994 2.898) 15.365 6.673 ( -7.194 0.766 -0.878) 7.287 7.351 ( 0.399 2.338 -5.066) 5.593 7.597 ( -3.820 -0.837 -3.857) 5.493 10.590 ( 11.667 5.748 -0.680) 13.024 10.818 ( 7.318 -0.191 0.926) 7.379 11.929 ( 20.098 0.061 -1.492) 20.153 13.637 ( -6.920 0.591 0.067) 6.946 15.117 ( -3.959 7.404 -1.986) 8.628 15.934 ( 5.439 -9.357 5.631) 12.200 ======================= Grid point 282 (63/192) ======================= q-point: (-0.33 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.298 ( -22.917 -1.332 6.782) 23.936 2.497 ( -19.674 -2.440 0.046) 19.825 3.539 ( -7.186 1.606 -3.902) 8.333 4.046 ( -23.503 -8.092 -7.514) 25.968 4.689 ( -20.295 -1.518 7.054) 21.540 5.093 ( 1.738 4.824 -0.546) 5.157 6.549 ( -7.132 0.176 -0.660) 7.165 7.388 ( -0.025 1.845 -5.855) 6.139 7.531 ( -3.002 2.086 -4.941) 6.146 10.846 ( 11.677 3.389 -1.177) 12.216 11.023 ( 14.289 2.121 3.927) 14.970 12.295 ( 20.873 0.366 -3.211) 21.121 13.537 ( -4.339 -0.152 -0.578) 4.380 15.100 ( -7.379 8.006 -0.347) 10.894 15.907 ( 3.626 -11.692 5.281) 13.332 ======================= Grid point 290 (64/192) ======================= q-point: ( 0.20 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.676 ( 8.941 18.164 4.649) 20.772 2.813 ( 8.904 15.222 -0.320) 17.638 3.647 ( 2.263 2.110 -2.877) 4.225 4.289 ( -0.083 16.626 -11.753) 20.361 5.039 ( 14.063 8.153 10.808) 19.521 5.185 ( 5.392 6.364 0.878) 8.387 6.685 ( 4.005 6.563 -0.572) 7.710 7.406 ( 2.148 -2.083 -4.648) 5.528 7.604 ( 2.699 1.760 -1.134) 3.416 10.655 ( -5.890 -10.539 -1.298) 12.143 10.822 ( -4.264 -8.046 1.925) 9.308 11.927 ( -10.117 -18.146 -0.912) 20.795 13.637 ( 3.167 6.713 -0.390) 7.433 15.294 ( 9.935 -0.232 -1.827) 10.105 15.708 ( -12.457 1.404 3.300) 12.963 ======================= Grid point 291 (65/192) ======================= q-point: ( 0.27 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.957 ( 4.908 13.173 0.756) 14.078 3.133 ( 9.043 15.090 1.724) 17.676 3.658 ( -0.541 -2.348 -1.603) 2.893 4.419 ( -3.837 16.534 -8.703) 19.075 5.293 ( 10.439 -0.935 5.630) 11.898 5.402 ( 8.944 7.907 3.629) 12.477 6.816 ( 2.947 6.655 -0.566) 7.300 7.411 ( 1.215 -3.235 -2.124) 4.056 7.664 ( 2.178 1.646 1.229) 2.994 10.431 ( -7.713 -8.250 -0.799) 11.322 10.725 ( -0.113 -3.405 0.173) 3.411 11.575 ( -9.226 -16.608 -0.148) 18.999 13.778 ( 3.438 8.746 -0.351) 9.404 15.446 ( 6.598 0.092 0.158) 6.600 15.507 ( -9.069 -1.642 -0.510) 9.231 ======================= Grid point 292 (66/192) ======================= q-point: ( 0.33 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.138 ( 2.400 10.018 -2.035) 10.501 3.401 ( 3.623 12.312 4.008) 13.445 3.602 ( -0.702 -4.535 -0.330) 4.601 4.498 ( -7.197 18.063 -5.524) 20.213 5.418 ( 4.023 0.096 1.331) 4.238 5.592 ( 9.206 -3.219 3.995) 10.539 6.916 ( 0.561 6.374 -0.615) 6.428 7.381 ( 0.134 -4.475 0.487) 4.503 7.713 ( 1.228 1.560 1.615) 2.559 10.244 ( -5.288 -4.393 -0.552) 6.897 10.736 ( 3.134 -0.880 -0.247) 3.265 11.280 ( -5.734 -13.458 -0.378) 14.633 13.916 ( 1.120 9.088 -0.529) 9.172 15.325 ( -9.123 1.156 2.275) 9.473 15.571 ( 8.311 -4.132 -2.902) 9.725 ======================= Grid point 293 (67/192) ======================= q-point: ( 0.40 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.250 ( -0.988 8.902 -3.202) 9.511 3.418 ( -6.549 -0.849 2.245) 6.975 3.622 ( 2.589 2.021 3.634) 4.898 4.541 ( -8.978 18.791 -3.758) 21.162 5.429 ( -1.345 -2.813 -0.980) 3.268 5.657 ( 4.601 -8.032 3.349) 9.844 6.956 ( -3.010 5.181 -0.652) 6.027 7.342 ( 0.658 -3.814 1.058) 4.012 7.731 ( -0.694 0.754 1.151) 1.541 10.172 ( 0.227 -0.379 -0.468) 0.644 10.769 ( 0.402 -1.810 -0.408) 1.899 11.150 ( 4.945 -7.371 -0.396) 8.885 13.981 ( -3.656 7.047 -0.504) 7.954 15.216 ( -5.098 2.781 0.338) 5.817 15.661 ( 7.353 -5.570 -0.493) 9.237 ======================= Grid point 295 (68/192) ======================= q-point: (-0.53 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.237 ( -11.546 2.112 2.997) 12.115 3.271 ( -6.599 2.280 -3.744) 7.923 3.656 ( 1.157 -1.090 3.412) 3.764 4.566 ( -8.848 16.272 -3.358) 18.824 5.318 ( -5.518 -6.172 -1.556) 8.424 5.594 ( -3.211 -6.601 3.308) 8.051 6.915 ( -6.005 2.831 -0.606) 6.667 7.336 ( 1.342 -0.898 -0.599) 1.722 7.705 ( -2.440 -0.091 0.356) 2.467 10.244 ( 6.472 2.349 -0.542) 6.907 10.724 ( -1.024 -2.730 -0.784) 3.019 11.293 ( 14.648 -2.200 0.190) 14.813 13.927 ( -8.042 3.394 -0.132) 8.730 15.203 ( -1.899 6.211 -2.040) 6.808 15.716 ( 6.470 -7.868 2.418) 10.469 ======================= Grid point 296 (69/192) ======================= q-point: (-0.47 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.998 ( -14.853 -1.309 2.717) 15.156 3.104 ( -15.192 1.992 -0.295) 15.324 3.663 ( 0.759 -0.920 -0.702) 1.384 4.525 ( -9.278 4.375 -6.789) 12.301 5.149 ( -8.041 -0.195 2.849) 8.533 5.414 ( -11.050 -3.308 3.177) 11.964 6.814 ( -7.335 1.030 -0.629) 7.434 7.364 ( 1.088 1.809 -3.067) 3.723 7.652 ( -3.078 -0.030 -0.381) 3.102 10.431 ( 10.945 2.558 -0.810) 11.270 10.718 ( 3.008 -0.938 -0.111) 3.153 11.578 ( 18.653 -0.717 0.043) 18.667 13.788 ( -9.178 0.562 0.010) 9.195 15.255 ( -1.856 9.034 -3.620) 9.907 15.729 ( 5.706 -10.555 4.592) 12.847 ======================= Grid point 307 (70/192) ======================= q-point: ( 0.27 0.27 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.187 ( 2.737 9.664 -0.480) 10.055 3.396 ( 10.007 8.324 2.119) 13.187 3.610 ( -3.537 -0.866 1.968) 4.139 4.730 ( 2.913 12.635 -6.391) 14.456 5.280 ( 6.874 0.374 2.801) 7.432 5.512 ( 0.210 2.624 1.493) 3.026 6.947 ( 3.431 5.922 -0.328) 6.853 7.339 ( -0.599 -3.684 -0.795) 3.816 7.708 ( 1.640 2.319 1.784) 3.354 10.271 ( -3.968 -6.878 -0.963) 7.999 10.699 ( 0.865 0.836 -0.324) 1.246 11.264 ( -8.201 -13.518 0.443) 15.817 13.958 ( 4.307 8.208 -0.245) 9.273 15.361 ( 7.018 -4.668 -4.054) 9.353 15.535 ( -9.740 1.114 3.820) 10.522 ======================= Grid point 308 (71/192) ======================= q-point: ( 0.33 0.27 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.311 ( 1.754 7.005 -1.927) 7.474 3.505 ( -2.506 -4.193 0.238) 4.890 3.615 ( 2.105 7.229 7.029) 10.301 4.864 ( -4.938 16.816 -4.900) 18.198 5.396 ( 5.753 -1.895 1.190) 6.173 5.484 ( 0.690 -7.076 0.122) 7.110 7.046 ( 0.133 6.201 -0.114) 6.203 7.281 ( 0.048 -5.261 0.574) 5.292 7.747 ( 0.349 1.521 2.581) 3.016 10.169 ( -1.538 -2.716 -1.094) 3.307 10.753 ( 2.072 2.754 0.028) 3.447 11.033 ( -2.623 -10.545 0.191) 10.868 14.082 ( 0.445 6.381 -0.554) 6.420 15.343 ( -5.437 1.160 -0.082) 5.560 15.487 ( 5.043 -4.154 -0.226) 6.538 ======================= Grid point 309 (72/192) ======================= q-point: (-0.60 0.27 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.349 ( -4.943 -1.083 -1.465) 5.268 3.433 ( -1.858 4.899 -0.036) 5.240 3.651 ( -2.174 -0.209 6.962) 7.296 4.889 ( -10.016 12.313 -4.036) 16.377 5.340 ( -3.605 -4.597 -0.880) 5.908 5.511 ( 5.536 -4.774 1.158) 7.401 7.047 ( -5.434 2.984 -0.045) 6.200 7.273 ( 3.718 -2.200 0.352) 4.335 7.746 ( -1.647 0.545 2.403) 2.963 10.169 ( 3.117 -0.024 -1.096) 3.304 10.749 ( -3.679 -0.184 -0.161) 3.687 11.037 ( 10.730 -3.252 0.393) 11.218 14.085 ( -5.476 2.648 -0.465) 6.101 15.301 ( -2.409 5.416 -1.278) 6.064 15.531 ( 5.489 -6.737 1.073) 8.756 ======================= Grid point 323 (73/192) ======================= q-point: ( 0.33 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 308 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.423 ( -1.652 -3.304 -0.813) 3.782 3.423 ( 1.652 3.304 -0.813) 3.782 3.689 ( -0.000 -0.000 8.343) 8.343 5.093 ( -0.000 -0.000 -4.425) 4.425 5.366 ( -1.022 -2.044 -0.194) 2.293 5.366 ( 1.022 2.044 -0.194) 2.293 7.168 ( -2.552 -5.104 0.436) 5.723 7.168 ( 2.552 5.104 0.436) 5.723 7.765 ( -0.000 -0.000 3.016) 3.016 10.140 ( -0.000 -0.000 -1.339) 1.339 10.853 ( -3.130 -6.260 0.282) 7.004 10.853 ( 3.130 6.260 0.282) 7.004 14.151 ( -0.000 -0.000 -0.633) 0.633 15.398 ( -2.062 -4.124 -0.110) 4.612 15.398 ( 2.062 4.124 -0.110) 4.612 ======================= Grid point 482 (74/192) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( 0.000 -0.000 28.071) 28.071 1.187 ( 0.000 -0.000 28.071) 28.071 1.915 ( -0.000 0.000 46.870) 46.870 3.019 ( 0.000 -0.000 -9.664) 9.664 3.019 ( 0.000 0.000 -9.664) 9.664 5.317 ( 0.000 -0.000 -22.767) 22.767 6.208 ( -0.000 -0.000 -0.502) 0.502 6.208 ( 0.000 0.000 -0.502) 0.502 9.913 ( -0.000 0.000 2.799) 2.799 11.516 ( 0.000 0.000 3.434) 3.434 11.516 ( 0.000 -0.000 3.434) 3.434 13.388 ( 0.000 0.000 -2.536) 2.536 13.388 ( 0.000 -0.000 -2.536) 2.536 13.942 ( 0.000 0.000 -0.837) 0.837 16.457 ( 0.000 -0.000 0.739) 0.739 ======================= Grid point 483 (75/192) ======================= q-point: ( 0.07 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( 6.023 3.477 25.722) 26.646 1.258 ( 6.637 3.832 27.838) 28.874 2.188 ( 19.377 11.187 34.399) 41.035 3.066 ( 3.084 1.781 -8.988) 9.668 3.143 ( 11.200 6.466 -7.552) 14.976 5.299 ( -1.179 -0.681 -20.619) 20.664 6.227 ( 1.490 0.860 -0.558) 1.809 6.371 ( 12.563 7.253 -5.739) 15.600 9.041 ( -45.322 -26.167 14.189) 54.223 11.505 ( -2.279 -1.316 3.081) 4.051 12.059 ( 17.583 10.151 -4.350) 20.764 13.352 ( -2.252 -1.300 -6.591) 7.086 13.357 ( -1.281 -0.739 -2.292) 2.728 14.135 ( 16.834 9.719 -0.916) 19.460 16.219 ( -17.263 -9.967 7.761) 21.392 ======================= Grid point 484 (76/192) ======================= q-point: ( 0.13 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.453 ( 11.505 6.642 19.976) 23.990 1.544 ( 16.552 9.556 18.525) 26.617 2.678 ( 20.222 11.675 13.407) 26.926 3.165 ( 5.244 3.028 -7.695) 9.792 3.537 ( 21.547 12.440 0.167) 24.881 5.280 ( -0.112 -0.064 -15.036) 15.036 6.279 ( 2.847 1.644 -0.721) 3.366 6.721 ( 15.594 9.003 -10.930) 21.064 8.203 ( -25.408 -14.669 8.265) 30.480 11.402 ( -6.545 -3.779 2.032) 7.826 12.056 ( -12.504 -7.219 5.464) 15.438 13.239 ( -8.684 -5.014 -12.915) 16.351 13.337 ( -0.180 -0.104 -1.503) 1.518 14.656 ( 23.237 13.416 -1.339) 26.865 15.811 ( -14.956 -8.635 11.644) 20.828 ======================= Grid point 485 (77/192) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.756 ( 13.620 7.864 13.476) 20.711 1.973 ( 18.471 10.664 9.695) 23.429 3.110 ( 16.248 9.381 -3.687) 19.120 3.310 ( 6.960 4.018 -5.720) 9.864 4.112 ( 25.813 14.903 6.387) 30.482 5.307 ( 2.755 1.591 -6.986) 7.676 6.361 ( 4.048 2.337 -0.970) 4.774 7.065 ( 12.965 7.485 -10.788) 18.453 7.788 ( -10.816 -6.245 -0.371) 12.495 11.197 ( -10.689 -6.171 0.930) 12.378 11.662 ( -18.535 -10.701 8.354) 22.975 12.946 ( -15.352 -8.863 -11.379) 21.065 13.356 ( 1.812 1.046 -0.637) 2.187 15.121 ( 15.541 8.972 -0.035) 17.945 15.544 ( -8.001 -4.620 8.718) 12.703 ======================= Grid point 486 (78/192) ======================= q-point: ( 0.27 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.076 ( 13.086 7.555 7.281) 16.773 2.377 ( 15.311 8.840 3.568) 18.036 3.445 ( 12.008 6.933 -10.028) 17.112 3.486 ( 7.643 4.413 -3.184) 9.382 4.696 ( 22.327 12.891 5.653) 26.394 5.425 ( 7.561 4.366 1.480) 8.856 6.466 ( 4.727 2.729 -1.255) 5.600 7.310 ( 7.412 4.279 -8.226) 11.871 7.653 ( -1.223 -0.706 -4.190) 4.421 10.911 ( -13.105 -7.566 0.424) 15.139 11.248 ( -15.576 -8.993 5.539) 18.820 12.545 ( -18.091 -10.445 -7.565) 22.217 13.420 ( 3.514 2.029 -0.162) 4.060 15.397 ( 3.102 1.791 -11.296) 11.850 15.409 ( 1.291 0.746 17.069) 17.134 ======================= Grid point 487 (79/192) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.361 ( 10.853 6.266 1.796) 12.661 2.696 ( 11.892 6.866 -1.577) 13.822 3.659 ( 6.776 3.912 -0.509) 7.841 3.666 ( 6.449 3.723 -7.875) 10.838 5.123 ( 13.549 7.822 1.486) 15.715 5.671 ( 12.614 7.283 7.792) 16.519 6.577 ( 4.471 2.581 -1.516) 5.380 7.427 ( 3.220 1.859 -6.544) 7.527 7.682 ( 2.260 1.305 -2.476) 3.597 10.600 ( -12.653 -7.305 0.638) 14.624 10.957 ( -8.594 -4.962 1.306) 10.009 12.110 ( -18.267 -10.547 -4.493) 21.566 13.512 ( 4.040 2.333 -0.128) 4.667 15.313 ( -3.460 -1.998 2.099) 4.513 15.567 ( 5.644 3.258 0.981) 6.590 ======================= Grid point 488 (80/192) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.581 ( 7.637 4.409 -2.475) 9.160 2.953 ( 10.101 5.832 -5.984) 13.110 3.748 ( 0.622 0.359 -2.502) 2.603 3.793 ( 4.214 2.433 1.768) 5.177 5.360 ( 7.076 4.085 -0.332) 8.178 5.955 ( 9.999 5.773 9.272) 14.808 6.669 ( 3.104 1.792 -1.715) 3.973 7.485 ( 1.728 0.998 -4.612) 5.025 7.714 ( 0.100 0.058 0.235) 0.262 10.337 ( -9.124 -5.268 1.231) 10.608 10.846 ( -1.139 -0.658 -1.767) 2.202 11.702 ( -15.647 -9.034 -3.082) 18.329 13.600 ( 3.205 1.851 -0.303) 3.714 15.234 ( -3.321 -1.917 2.075) 4.360 15.691 ( 5.114 2.953 -0.919) 5.976 ======================= Grid point 489 (81/192) ======================= q-point: ( 0.47 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.718 ( 3.856 2.226 -5.000) 6.695 3.171 ( 7.729 4.463 -10.346) 13.664 3.719 ( -2.122 -1.225 2.848) 3.757 3.848 ( 0.280 0.161 3.232) 3.248 5.466 ( 1.826 1.054 -0.636) 2.202 6.098 ( 1.557 0.899 9.190) 9.364 6.717 ( 0.897 0.518 -1.822) 2.096 7.498 ( -0.956 -0.552 -0.440) 1.189 7.688 ( -2.094 -1.209 -0.906) 2.582 10.187 ( -3.226 -1.863 1.702) 4.095 10.864 ( 1.178 0.680 -2.859) 3.166 11.419 ( -6.726 -3.884 -3.008) 8.329 13.656 ( 1.344 0.776 -0.452) 1.616 15.157 ( -3.126 -1.805 2.507) 4.395 15.819 ( 5.801 3.349 -2.251) 7.066 ======================= Grid point 490 (82/192) ======================= q-point: (-0.47 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.761 ( -0.316 -0.183 -5.309) 5.322 3.247 ( -2.803 -1.618 -10.269) 10.767 3.730 ( 4.727 2.729 2.232) 5.897 3.802 ( -4.072 -2.351 3.539) 5.885 5.440 ( -4.134 -2.387 -0.626) 4.815 6.020 ( -8.104 -4.679 9.706) 13.482 6.710 ( -1.488 -0.859 -1.807) 2.494 7.433 ( -4.361 -2.518 3.925) 6.385 7.627 ( -3.004 -1.734 -5.424) 6.438 10.190 ( 3.428 1.979 1.692) 4.305 10.839 ( -2.682 -1.549 -2.732) 4.130 11.445 ( 8.183 4.724 -3.065) 9.933 13.661 ( -0.853 -0.493 -0.450) 1.083 15.089 ( -2.554 -1.475 2.855) 4.105 15.962 ( 6.192 3.575 -2.450) 7.558 ======================= Grid point 491 (83/192) ======================= q-point: (-0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.699 ( -4.958 -2.862 -2.921) 6.427 3.067 ( -10.995 -6.348 -3.749) 13.238 3.665 ( -7.190 -4.151 2.205) 8.591 3.905 ( 8.065 4.657 -7.159) 11.747 5.272 ( -9.798 -5.657 0.172) 11.315 5.728 ( -16.105 -9.298 11.224) 21.720 6.650 ( -3.392 -1.958 -1.682) 4.262 7.317 ( -4.695 -2.711 2.849) 6.124 7.543 ( -4.257 -2.458 -7.642) 9.087 10.339 ( 8.832 5.099 1.212) 10.271 10.810 ( 1.293 0.747 -1.449) 2.081 11.723 ( 13.999 8.082 -3.090) 16.457 13.619 ( -2.548 -1.471 -0.299) 2.957 15.037 ( -1.868 -1.078 3.116) 3.790 16.101 ( 5.283 3.050 -1.756) 6.348 ======================= Grid point 492 (84/192) ======================= q-point: (-0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.523 ( -9.918 -5.726 2.262) 11.673 2.764 ( -14.340 -8.279 0.697) 16.573 3.483 ( -7.763 -4.482 -1.001) 9.020 4.016 ( -1.042 -0.602 -16.678) 16.722 5.025 ( -9.265 -5.349 4.502) 11.606 5.288 ( -20.269 -11.702 11.388) 26.028 6.556 ( -4.457 -2.573 -1.484) 5.356 7.243 ( -1.121 -0.647 -0.973) 1.619 7.421 ( -5.963 -3.443 -8.352) 10.825 10.587 ( 11.621 6.709 0.625) 13.433 10.926 ( 8.737 5.044 1.711) 10.232 12.069 ( 14.760 8.522 -4.139) 17.538 13.550 ( -3.104 -1.792 -0.123) 3.586 14.995 ( -1.925 -1.111 3.587) 4.220 16.201 ( 2.951 1.704 -0.798) 3.500 ======================= Grid point 493 (85/192) ======================= q-point: (-0.27 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.240 ( -13.681 -7.899 8.811) 18.089 2.392 ( -17.167 -9.912 4.586) 20.347 3.312 ( -6.515 -3.761 -4.786) 8.916 3.781 ( -17.948 -10.362 -15.760) 26.036 4.709 ( -22.452 -12.963 11.850) 28.506 4.999 ( 0.737 0.425 0.052) 0.852 6.447 ( -4.586 -2.648 -1.232) 5.437 7.207 ( -6.683 -3.858 -8.721) 11.645 7.338 ( 4.013 2.317 -3.408) 5.752 10.867 ( 11.636 6.718 0.410) 13.442 11.230 ( 16.956 9.789 6.498) 20.629 12.403 ( 13.302 7.680 -6.889) 16.833 13.482 ( -2.461 -1.421 -0.151) 2.846 14.931 ( -3.886 -2.243 4.369) 6.263 16.235 ( -0.103 -0.059 0.027) 0.122 ======================= Grid point 494 (86/192) ======================= q-point: (-0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.899 ( -14.648 -8.457 15.092) 22.668 1.955 ( -19.570 -11.299 9.180) 24.391 3.177 ( -4.927 -2.844 -7.554) 9.456 3.267 ( -23.794 -13.738 -2.121) 27.557 4.139 ( -24.546 -14.172 6.550) 29.091 5.093 ( 5.231 3.020 -8.231) 10.210 6.346 ( -3.885 -2.243 -0.958) 4.587 6.978 ( -11.542 -6.664 -10.770) 17.135 7.578 ( 15.707 9.069 0.783) 18.154 11.122 ( 9.707 5.605 0.873) 11.243 11.711 ( 22.897 13.219 11.328) 28.763 12.689 ( 10.765 6.215 -11.403) 16.868 13.438 ( -1.270 -0.733 -0.583) 1.578 14.789 ( -8.678 -5.010 4.730) 11.080 16.203 ( -2.146 -1.239 1.106) 2.714 ======================= Grid point 495 (87/192) ======================= q-point: (-0.13 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( -17.487 -10.096 17.023) 26.411 1.569 ( -12.812 -7.397 20.841) 25.558 2.700 ( -23.664 -13.662 16.290) 31.812 3.080 ( -3.257 -1.880 -9.111) 9.856 3.588 ( -21.138 -12.204 -0.675) 24.417 5.209 ( 4.288 2.476 -15.639) 16.404 6.268 ( -2.655 -1.533 -0.715) 3.148 6.677 ( -13.561 -7.830 -10.100) 18.634 8.104 ( 29.691 17.142 9.176) 35.491 11.320 ( 6.986 4.033 1.890) 8.285 12.211 ( 15.033 8.679 9.872) 19.969 12.924 ( 10.200 5.889 -13.726) 18.086 13.419 ( -0.481 -0.278 -1.364) 1.472 14.503 ( -15.452 -8.921 2.832) 18.065 16.172 ( 0.758 0.438 3.871) 3.969 ======================= Grid point 496 (88/192) ======================= q-point: (-0.07 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.206 ( -6.103 -3.524 27.044) 27.947 1.312 ( -8.521 -4.920 25.746) 27.562 2.180 ( -19.070 -11.010 35.241) 41.556 3.025 ( -1.319 -0.762 -9.743) 9.861 3.181 ( -12.558 -7.251 -7.102) 16.147 5.289 ( 2.388 1.379 -20.688) 20.871 6.221 ( -1.251 -0.722 -0.556) 1.548 6.366 ( -11.589 -6.691 -5.369) 14.419 9.022 ( 47.499 27.424 14.592) 56.755 11.452 ( 4.174 2.410 2.935) 5.643 12.147 ( -23.336 -13.473 -4.573) 27.332 13.216 ( 12.543 7.242 -4.521) 15.173 13.408 ( -0.575 -0.332 -2.148) 2.249 14.120 ( -14.167 -8.179 -0.273) 16.360 16.291 ( 9.165 5.291 5.262) 11.819 ======================= Grid point 498 (89/192) ======================= q-point: ( 0.07 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( 7.740 14.285 20.202) 25.925 1.469 ( 5.473 13.685 22.331) 26.756 2.546 ( 12.286 21.674 20.241) 32.100 3.100 ( 5.150 2.756 -8.682) 10.464 3.432 ( 8.967 20.004 -2.394) 22.052 5.258 ( 0.444 -3.235 -17.042) 17.352 6.259 ( 1.818 2.324 -0.642) 3.020 6.605 ( 9.513 13.851 -9.742) 19.423 8.343 ( -16.137 -34.136 11.235) 39.394 11.401 ( -0.388 -7.264 2.162) 7.588 12.207 ( -9.772 -3.147 4.397) 11.168 13.093 ( 2.868 -16.400 -9.317) 19.079 13.413 ( -1.024 1.157 -3.937) 4.230 14.456 ( 15.674 18.198 0.532) 24.023 16.053 ( -15.292 -3.608 7.831) 17.555 ======================= Grid point 499 (90/192) ======================= q-point: ( 0.13 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.695 ( 8.178 16.413 15.427) 23.964 1.813 ( 14.289 15.827 12.897) 24.920 2.972 ( 12.830 16.137 1.364) 20.661 3.246 ( 6.406 5.445 -6.731) 10.770 3.899 ( 18.349 21.685 5.052) 28.853 5.253 ( 2.684 -2.528 -10.314) 10.954 6.331 ( 2.918 3.459 -0.794) 4.595 6.931 ( 11.846 10.703 -11.283) 19.550 7.856 ( -9.349 -17.034 2.527) 19.594 11.268 ( -5.502 -8.635 0.946) 10.283 11.855 ( -16.597 -13.667 9.490) 23.501 12.927 ( -1.933 -19.032 -10.110) 21.637 13.394 ( -2.130 2.393 -3.163) 4.502 14.920 ( 17.329 10.747 1.353) 20.436 15.765 ( -15.845 3.319 7.217) 17.725 ======================= Grid point 500 (91/192) ======================= q-point: ( 0.20 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.020 ( 8.548 17.242 10.381) 21.866 2.226 ( 14.195 13.482 6.070) 20.497 3.317 ( 10.933 9.679 -9.052) 17.180 3.435 ( 6.504 9.061 -5.100) 12.264 4.470 ( 20.777 19.137 7.286) 29.171 5.315 ( 6.698 -0.789 -2.207) 7.096 6.430 ( 3.649 4.440 -1.022) 5.838 7.212 ( 9.237 6.297 -9.427) 14.624 7.641 ( -1.509 -7.066 -3.213) 7.908 11.036 ( -9.975 -9.144 -0.038) 13.532 11.416 ( -15.928 -13.330 7.809) 22.190 12.634 ( -8.911 -18.571 -7.887) 22.057 13.412 ( 0.798 3.582 -1.198) 3.860 15.258 ( 12.366 4.239 1.266) 13.134 15.564 ( -11.967 4.954 5.260) 13.979 ======================= Grid point 501 (92/192) ======================= q-point: ( 0.27 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.334 ( 6.614 17.054 5.503) 19.102 2.574 ( 11.476 10.271 0.680) 15.416 3.551 ( 8.032 3.848 -6.785) 11.196 3.651 ( 5.283 11.014 -5.870) 13.553 4.969 ( 15.434 13.128 3.699) 20.597 5.490 ( 12.673 2.025 5.290) 13.881 6.545 ( 3.659 4.941 -1.280) 6.280 7.372 ( 4.727 1.533 -7.052) 8.627 7.634 ( 3.725 -0.688 -3.747) 5.328 10.746 ( -12.085 -8.238 -0.239) 14.628 11.055 ( -10.777 -9.655 3.714) 14.939 12.253 ( -13.142 -16.616 -4.890) 21.742 13.489 ( 2.773 4.558 -0.333) 5.346 15.421 ( -6.868 2.515 -4.609) 8.645 15.470 ( 6.499 2.043 8.524) 10.912 ======================= Grid point 502 (93/192) ======================= q-point: ( 0.33 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.589 ( 3.334 15.054 1.198) 15.465 2.855 ( 9.459 9.039 -3.877) 13.646 3.687 ( 4.699 0.175 -2.988) 5.571 3.820 ( 1.603 9.765 -2.653) 10.246 5.273 ( 8.442 6.538 0.160) 10.679 5.777 ( 14.734 2.901 8.776) 17.393 6.653 ( 2.641 4.764 -1.511) 5.652 7.445 ( 3.216 -0.020 -5.431) 6.311 7.697 ( 2.383 0.377 -0.778) 2.535 10.460 ( -11.075 -6.286 0.414) 12.741 10.855 ( -3.244 -4.832 -0.187) 5.823 11.849 ( -13.946 -14.232 -2.973) 20.147 13.589 ( 2.515 5.289 -0.204) 5.860 15.313 ( -6.484 1.098 0.801) 6.625 15.603 ( 6.621 0.474 0.921) 6.701 ======================= Grid point 503 (94/192) ======================= q-point: ( 0.40 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.757 ( 0.214 11.633 -2.232) 11.847 3.099 ( 7.470 8.711 -7.561) 13.743 3.718 ( 0.430 -2.239 0.945) 2.468 3.909 ( -1.966 8.197 0.766) 8.464 5.428 ( 4.106 2.287 -0.654) 4.745 6.006 ( 8.707 -0.906 8.695) 12.338 6.728 ( 0.615 3.936 -1.670) 4.320 7.483 ( 1.476 -1.198 -2.613) 3.231 7.711 ( -0.887 -0.007 0.614) 1.079 10.249 ( -6.576 -3.351 1.110) 7.463 10.826 ( 2.375 -1.320 -2.173) 3.479 11.499 ( -10.044 -10.327 -2.524) 14.625 13.674 ( 0.547 5.334 -0.358) 5.374 15.215 ( -4.982 -0.343 1.750) 5.292 15.725 ( 6.829 0.508 -1.338) 6.977 ======================= Grid point 504 (95/192) ======================= q-point: ( 0.47 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.836 ( -2.978 8.529 -3.973) 9.868 3.259 ( 1.507 3.448 -10.118) 10.795 3.699 ( 0.683 -0.066 4.141) 4.197 3.918 ( -5.524 7.010 1.816) 9.108 5.463 ( -0.804 -1.504 -0.760) 1.867 6.045 ( -0.581 -5.820 8.653) 10.444 6.750 ( -1.929 2.694 -1.716) 3.732 7.463 ( -1.690 -2.681 1.646) 3.571 7.672 ( -3.174 -0.250 -2.073) 3.799 10.173 ( -0.070 0.376 1.382) 1.434 10.843 ( -0.071 -2.666 -2.476) 3.639 11.354 ( 3.016 -2.264 -2.732) 4.657 13.710 ( -2.161 4.433 -0.469) 4.954 15.132 ( -3.661 -0.705 2.368) 4.416 15.859 ( 7.568 0.460 -2.258) 7.911 ======================= Grid point 506 (96/192) ======================= q-point: (-0.47 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.822 ( -6.966 5.730 -3.319) 9.611 3.185 ( -8.223 -4.137 -5.744) 10.850 3.728 ( -1.294 -1.361 2.439) 3.078 3.914 ( -1.898 11.015 -2.687) 11.496 5.364 ( -6.566 -4.954 -0.448) 8.238 5.869 ( -10.048 -9.433 9.675) 16.839 6.716 ( -4.216 1.388 -1.629) 4.728 7.376 ( -4.423 -2.744 3.381) 6.206 7.600 ( -4.265 -0.832 -5.704) 7.171 10.253 ( 6.233 3.950 1.100) 7.461 10.792 ( -0.380 -2.673 -2.015) 3.369 11.530 ( 13.750 3.279 -2.536) 14.362 13.688 ( -4.412 2.724 -0.395) 5.200 15.073 ( -2.599 0.142 2.604) 3.682 15.996 ( 7.637 -0.485 -1.938) 7.894 ======================= Grid point 507 (97/192) ======================= q-point: (-0.40 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.700 ( -11.699 2.544 0.246) 11.975 2.937 ( -13.026 -6.036 -1.292) 14.415 3.606 ( -8.449 -1.655 0.498) 8.624 4.032 ( 0.874 6.585 -11.932) 13.656 5.148 ( -10.174 -5.648 2.058) 11.817 5.516 ( -17.482 -10.604 11.023) 23.229 6.635 ( -5.691 0.336 -1.458) 5.884 7.279 ( -3.542 -0.916 0.687) 3.723 7.501 ( -5.679 -1.335 -7.341) 9.377 10.458 ( 10.403 6.148 0.410) 12.091 10.825 ( 5.869 0.838 0.082) 5.929 11.848 ( 16.849 4.033 -2.838) 17.556 13.618 ( -5.226 0.872 -0.249) 5.304 15.040 ( -2.412 1.692 2.835) 4.088 16.108 ( 6.458 -2.593 -1.001) 7.031 ======================= Grid point 508 (98/192) ======================= q-point: (-0.33 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.461 ( -16.036 -0.803 5.979) 17.133 2.612 ( -16.449 -6.253 2.267) 17.743 3.435 ( -9.066 -0.481 -3.232) 9.636 3.960 ( -11.621 -5.343 -17.940) 22.033 4.951 ( -11.315 -2.487 9.425) 14.934 5.082 ( -15.101 -6.412 6.006) 17.471 6.528 ( -6.178 -0.277 -1.241) 6.307 7.248 ( -0.593 0.657 -3.777) 3.879 7.378 ( -6.111 -0.067 -7.149) 9.405 10.724 ( 11.917 6.210 -0.188) 13.440 11.031 ( 13.923 5.168 4.087) 15.403 12.187 ( 16.799 3.162 -4.495) 17.675 13.532 ( -4.395 -0.346 -0.328) 4.421 15.011 ( -3.985 3.069 3.455) 6.102 16.163 ( 4.264 -5.646 -0.048) 7.075 ======================= Grid point 509 (99/192) ======================= q-point: (-0.27 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.132 ( -18.130 -3.120 11.880) 21.899 2.224 ( -20.102 -6.055 6.023) 21.841 3.280 ( -8.243 0.021 -6.564) 10.537 3.559 ( -21.606 -9.955 -10.636) 26.059 4.479 ( -26.465 -8.666 9.904) 29.557 5.059 ( 2.785 4.913 -3.295) 6.538 6.418 ( -5.705 -0.421 -0.998) 5.806 7.136 ( -10.465 -2.175 -10.032) 14.659 7.433 ( 8.560 6.114 -2.169) 10.740 10.992 ( 11.395 5.206 0.023) 12.527 11.417 ( 21.571 7.772 8.947) 24.612 12.499 ( 15.138 2.370 -7.825) 17.205 13.464 ( -2.548 -0.663 -0.948) 2.798 14.943 ( -8.250 3.694 4.262) 9.993 16.142 ( 2.110 -9.125 0.894) 9.409 ======================= Grid point 510 (100/192) ======================= q-point: (-0.20 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.767 ( -18.935 -5.414 14.990) 24.750 1.798 ( -20.425 -3.043 13.562) 24.706 3.019 ( -22.149 -7.792 2.051) 23.569 3.189 ( -9.053 2.187 -6.761) 11.509 3.919 ( -26.835 -6.607 4.553) 28.009 5.170 ( 3.577 4.211 -10.899) 12.219 6.323 ( -4.490 -0.151 -0.785) 4.560 6.891 ( -14.702 -1.301 -11.047) 18.436 7.765 ( 20.870 7.885 3.080) 22.521 11.224 ( 9.191 4.114 0.932) 10.113 11.906 ( 24.054 4.065 11.833) 27.113 12.780 ( 13.153 4.718 -11.600) 18.161 13.429 ( -0.814 -0.523 -2.262) 2.460 14.772 ( -15.782 3.703 3.761) 16.641 16.068 ( 2.715 -11.878 3.103) 12.574 ======================= Grid point 515 (101/192) ======================= q-point: ( 0.13 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.076 ( 7.678 19.550 12.330) 24.355 2.163 ( 10.586 17.767 7.042) 21.848 3.277 ( 5.879 10.814 -8.399) 14.902 3.435 ( 6.827 15.460 -6.946) 18.272 4.382 ( 13.836 24.609 8.616) 29.518 5.181 ( 5.189 -4.212 -4.188) 7.887 6.419 ( 3.309 5.084 -0.837) 6.123 7.135 ( 7.521 8.761 -10.130) 15.360 7.559 ( -0.050 -11.193 -2.186) 11.404 11.063 ( -4.890 -11.154 -0.409) 12.186 11.503 ( -11.438 -19.330 9.588) 24.422 12.554 ( -5.156 -16.941 -7.503) 19.232 13.444 ( -0.033 2.863 -2.049) 3.521 15.075 ( 12.515 4.593 3.131) 13.694 15.877 ( -14.758 5.983 2.871) 16.181 ======================= Grid point 516 (102/192) ======================= q-point: ( 0.20 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.420 ( 7.260 20.642 9.345) 23.793 2.508 ( 9.753 13.875 2.259) 17.109 3.470 ( 6.201 5.678 -8.136) 11.700 3.703 ( 4.657 16.152 -9.387) 19.253 4.866 ( 14.026 18.960 7.024) 24.608 5.280 ( 10.272 -2.400 2.510) 10.843 6.539 ( 3.627 6.039 -0.964) 7.110 7.303 ( 4.736 2.180 -7.413) 9.063 7.539 ( 5.022 -2.056 -4.247) 6.891 10.833 ( -8.101 -10.389 -1.436) 13.252 11.131 ( -10.708 -13.901 5.872) 18.503 12.255 ( -8.283 -17.910 -4.235) 20.182 13.500 ( 1.819 5.218 -0.931) 5.604 15.298 ( 10.163 -0.073 0.511) 10.176 15.683 ( -13.530 5.578 3.534) 15.055 ======================= Grid point 517 (103/192) ======================= q-point: ( 0.27 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.716 ( 3.404 16.807 5.910) 18.138 2.813 ( 8.625 15.269 -1.193) 17.577 3.604 ( 4.792 1.261 -5.376) 7.311 3.921 ( 1.667 15.013 -6.959) 16.631 5.210 ( 7.732 9.831 1.295) 12.574 5.512 ( 16.272 0.330 8.032) 18.150 6.663 ( 2.939 6.453 -1.142) 7.182 7.378 ( 3.719 -0.539 -5.333) 6.524 7.637 ( 4.952 1.051 -2.183) 5.513 10.577 ( -9.732 -8.261 -1.286) 12.830 10.866 ( -5.609 -8.342 2.024) 10.254 11.904 ( -10.667 -16.911 -2.114) 20.106 13.608 ( 2.809 7.076 -0.241) 7.617 15.425 ( 2.980 -2.033 -7.111) 7.974 15.533 ( -5.865 3.683 9.048) 11.394 ======================= Grid point 518 (104/192) ======================= q-point: ( 0.33 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.895 ( 0.535 12.444 1.169) 12.511 3.109 ( 5.315 16.982 -2.357) 17.950 3.664 ( 2.673 -2.348 -1.262) 3.775 4.064 ( -2.223 13.852 -3.675) 14.502 5.380 ( 4.431 3.699 -0.556) 5.799 5.784 ( 13.746 -2.228 7.813) 15.968 6.767 ( 1.167 6.222 -1.298) 6.462 7.428 ( 2.869 -1.666 -3.187) 4.600 7.711 ( 1.801 1.256 0.647) 2.289 10.339 ( -8.260 -5.635 -0.259) 10.002 10.769 ( 0.952 -3.342 -0.769) 3.559 11.552 ( -10.160 -14.320 -1.372) 17.612 13.728 ( 1.529 8.093 -0.182) 8.238 15.331 ( -7.635 0.343 -1.191) 7.735 15.596 ( 6.775 -1.065 1.638) 7.051 ======================= Grid point 519 (105/192) ======================= q-point: ( 0.40 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.999 ( -2.266 10.917 -1.320) 11.228 3.311 ( -0.314 10.958 -4.844) 11.985 3.674 ( 1.859 -1.295 3.166) 3.893 4.128 ( -5.946 13.229 -1.943) 14.633 5.447 ( 1.115 -0.511 -0.992) 1.577 5.922 ( 6.758 -7.064 6.870) 11.948 6.825 ( -1.487 5.388 -1.375) 5.756 7.438 ( 0.932 -3.178 -0.414) 3.338 7.725 ( -1.747 1.385 1.088) 2.481 10.195 ( -3.083 -2.111 0.310) 3.749 10.793 ( 2.758 -1.778 -1.491) 3.605 11.298 ( -3.049 -8.958 -1.663) 9.608 13.812 ( -1.624 7.781 -0.402) 7.959 15.211 ( -5.819 0.024 1.075) 5.918 15.712 ( 7.917 -1.858 -1.208) 8.221 ======================= Grid point 520 (106/192) ======================= q-point: (-0.53 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.034 ( -6.192 10.092 -2.001) 12.008 3.289 ( -7.202 -0.435 -4.112) 8.305 3.720 ( 1.458 1.697 3.818) 4.425 4.143 ( -7.508 14.495 -3.062) 16.609 5.404 ( -3.340 -4.188 -0.839) 5.422 5.877 ( -1.826 -9.966 7.080) 12.360 6.821 ( -4.310 4.019 -1.318) 6.039 7.398 ( -1.411 -3.376 1.699) 4.034 7.680 ( -4.458 1.042 -1.210) 4.735 10.196 ( 3.490 1.604 0.308) 3.853 10.772 ( -1.165 -3.746 -1.533) 4.212 11.320 ( 10.640 -1.342 -1.581) 10.840 13.821 ( -5.221 5.796 -0.459) 7.814 15.133 ( -3.540 1.051 1.619) 4.032 15.833 ( 8.370 -3.025 -1.593) 9.041 ======================= Grid point 521 (107/192) ======================= q-point: (-0.47 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.973 ( -11.779 8.435 0.040) 14.488 3.096 ( -10.988 -4.188 -1.915) 11.914 3.701 ( -3.826 -1.557 1.706) 4.469 4.173 ( -5.762 12.606 -8.025) 16.016 5.252 ( -7.509 -5.134 0.928) 9.144 5.664 ( -10.385 -9.729 8.303) 16.476 6.758 ( -6.353 2.430 -1.175) 6.903 7.330 ( -2.981 -1.556 1.080) 3.532 7.597 ( -5.633 0.676 -4.062) 6.977 10.340 ( 8.897 4.209 -0.257) 9.846 10.743 ( 2.499 -1.881 -0.711) 3.208 11.573 ( 16.561 0.949 -1.278) 16.637 13.751 ( -7.358 2.833 -0.292) 7.890 15.107 ( -2.121 3.406 1.495) 4.282 15.937 ( 7.824 -5.330 -0.772) 9.499 ======================= Grid point 522 (108/192) ======================= q-point: (-0.40 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.778 ( -17.328 4.009 5.132) 18.511 2.833 ( -13.980 -3.665 -0.355) 14.457 3.583 ( -7.179 -0.974 -2.200) 7.572 4.119 ( -10.159 0.593 -14.798) 17.959 5.093 ( -6.543 1.692 5.162) 8.504 5.324 ( -17.494 -7.552 8.698) 20.946 6.654 ( -7.236 1.163 -1.058) 7.405 7.279 ( -1.964 0.862 -2.138) 3.028 7.500 ( -6.391 1.376 -5.710) 8.680 10.571 ( 11.433 4.356 -1.243) 12.298 10.849 ( 10.068 1.462 2.117) 10.391 11.894 ( 18.067 0.874 -1.962) 18.194 13.634 ( -7.108 0.382 -0.315) 7.125 15.117 ( -2.474 5.868 1.634) 6.574 15.991 ( 6.175 -8.692 0.358) 10.668 ======================= Grid point 523 (109/192) ======================= q-point: (-0.33 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.461 ( -20.169 -0.143 9.515) 22.301 2.519 ( -17.701 -2.640 2.631) 18.089 3.442 ( -8.498 0.729 -6.044) 10.454 3.819 ( -17.820 -7.161 -14.470) 24.046 4.874 ( -24.102 -3.306 10.896) 26.656 5.102 ( -0.971 6.505 1.058) 6.661 6.533 ( -7.093 0.447 -0.933) 7.168 7.261 ( -3.456 1.032 -6.905) 7.790 7.431 ( -2.326 4.659 -4.786) 7.072 10.821 ( 12.445 2.892 -1.341) 12.847 11.123 ( 17.534 3.122 5.995) 18.792 12.222 ( 17.722 1.124 -4.129) 18.231 13.522 ( -5.042 -0.853 -0.902) 5.193 15.123 ( -5.057 7.575 2.440) 9.429 15.972 ( 3.859 -12.552 1.361) 13.202 ======================= Grid point 531 (110/192) ======================= q-point: ( 0.20 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.769 ( 5.554 13.053 2.613) 14.424 2.841 ( 10.606 18.087 5.542) 21.688 3.567 ( 2.384 4.103 -5.400) 7.189 4.052 ( 2.761 16.800 -12.114) 20.895 5.207 ( 4.997 6.994 1.388) 8.707 5.249 ( 13.202 6.829 10.087) 17.963 6.670 ( 4.037 6.560 -0.883) 7.753 7.314 ( 2.880 -0.118 -4.389) 5.251 7.556 ( 5.948 2.753 -3.773) 7.562 10.619 ( -5.768 -10.425 -2.222) 12.119 10.873 ( -5.669 -10.678 3.117) 12.485 11.903 ( -9.107 -16.506 -1.486) 18.911 13.629 ( 3.243 7.265 -0.348) 7.963 15.269 ( 8.355 -2.427 -0.550) 8.717 15.768 ( -12.854 2.535 2.536) 13.345 ======================= Grid point 532 (111/192) ======================= q-point: ( 0.27 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.966 ( 3.326 10.311 -0.162) 10.835 3.206 ( 8.470 19.033 6.138) 21.718 3.610 ( 0.380 -0.157 -3.359) 3.384 4.250 ( -0.112 16.607 -8.600) 18.702 5.341 ( 5.170 2.327 0.557) 5.697 5.524 ( 11.697 1.431 7.290) 13.857 6.802 ( 2.803 6.915 -0.832) 7.508 7.360 ( 2.722 -1.243 -2.707) 4.035 7.676 ( 4.205 2.712 -0.413) 5.021 10.407 ( -6.949 -8.370 -1.667) 11.006 10.731 ( -1.228 -4.452 0.481) 4.644 11.571 ( -9.459 -15.512 -0.210) 18.170 13.774 ( 3.302 8.886 -0.084) 9.480 15.364 ( 5.044 -3.465 -4.365) 7.517 15.589 ( -8.493 1.474 4.819) 9.875 ======================= Grid point 533 (112/192) ======================= q-point: ( 0.33 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.104 ( 1.245 8.935 -1.499) 9.145 3.491 ( -1.228 17.381 4.522) 18.001 3.600 ( 3.569 -3.100 0.899) 4.812 4.381 ( -4.410 16.907 -6.352) 18.592 5.421 ( 1.900 0.370 -0.721) 2.066 5.686 ( 9.961 -7.273 5.041) 13.324 6.902 ( 0.250 6.875 -0.783) 6.923 7.376 ( 1.777 -3.392 -0.850) 3.923 7.753 ( 1.085 2.746 2.104) 3.626 10.229 ( -4.594 -5.069 -1.029) 6.918 10.727 ( 2.832 -0.530 -0.567) 2.937 11.274 ( -6.685 -12.649 -0.191) 14.308 13.908 ( 0.893 8.978 -0.293) 9.027 15.326 ( -5.868 -0.538 -1.888) 6.187 15.561 ( 5.013 -2.390 1.602) 5.781 ======================= Grid point 534 (113/192) ======================= q-point: ( 0.40 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.192 ( -1.256 8.013 -2.543) 8.500 3.446 ( -8.085 1.035 0.652) 8.177 3.724 ( 1.873 6.293 6.668) 9.358 4.446 ( -7.731 17.305 -5.807) 19.822 5.407 ( -1.765 -3.284 -1.209) 3.919 5.733 ( 5.779 -10.714 4.107) 12.847 6.942 ( -3.312 5.831 -0.742) 6.747 7.360 ( 1.078 -4.174 0.632) 4.357 7.764 ( -2.682 2.264 2.288) 4.190 10.159 ( 0.781 -1.332 -0.838) 1.757 10.760 ( -0.317 -1.258 -0.530) 1.401 11.141 ( 4.738 -6.260 -0.527) 7.868 13.970 ( -3.533 7.005 -0.543) 7.865 15.224 ( -5.229 1.550 0.438) 5.471 15.649 ( 7.866 -4.311 -0.777) 9.003 ======================= Grid point 536 (114/192) ======================= q-point: (-0.53 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.196 ( -6.042 2.178 -3.890) 7.509 3.296 ( -10.810 4.929 3.275) 12.324 3.740 ( -2.970 -0.481 5.047) 5.875 4.456 ( -9.810 13.672 -7.614) 18.469 5.308 ( -4.232 -3.935 0.411) 5.794 5.673 ( -1.229 -8.911 4.597) 10.102 6.902 ( -6.312 3.417 -0.649) 7.207 7.337 ( 0.113 -2.176 0.577) 2.254 7.711 ( -5.324 1.756 0.405) 5.621 10.229 ( 6.721 1.399 -1.028) 6.942 10.709 ( -1.203 -2.093 -0.647) 2.500 11.294 ( 14.459 -1.196 -0.073) 14.508 13.922 ( -7.718 3.494 -0.381) 8.481 15.186 ( -2.461 4.323 0.199) 4.978 15.736 ( 7.783 -6.365 -0.305) 10.059 ======================= Grid point 537 (115/192) ======================= q-point: (-0.47 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.018 ( -11.175 -3.087 -1.042) 11.640 3.143 ( -16.262 7.039 4.742) 18.343 3.653 ( -3.485 -3.123 -0.299) 4.690 4.340 ( -12.787 1.652 -11.247) 17.109 5.221 ( -4.581 3.796 3.619) 6.964 5.505 ( -9.623 -5.063 6.037) 12.437 6.800 ( -7.570 1.269 -0.728) 7.710 7.320 ( -1.209 0.727 -1.306) 1.923 7.628 ( -5.886 2.143 -2.058) 6.593 10.406 ( 10.640 1.838 -1.661) 10.925 10.721 ( 4.541 -0.232 0.479) 4.573 11.578 ( 17.677 -0.222 -0.147) 17.679 13.786 ( -9.179 0.510 -0.146) 9.195 15.215 ( -1.208 6.939 -0.546) 7.065 15.784 ( 6.432 -9.240 1.123) 11.314 ======================= Grid point 548 (116/192) ======================= q-point: ( 0.27 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.164 ( 2.000 8.914 -1.769) 9.305 3.454 ( 10.494 2.564 3.354) 11.312 3.677 ( -1.859 8.698 5.282) 10.345 4.573 ( 3.640 14.029 -9.535) 17.349 5.331 ( 6.608 -1.752 2.165) 7.171 5.554 ( -1.387 0.532 2.698) 3.080 6.940 ( 3.575 6.372 -0.298) 7.312 7.325 ( 0.155 -2.124 -0.522) 2.193 7.743 ( 3.476 3.584 1.682) 5.269 10.245 ( -4.034 -6.990 -1.686) 8.245 10.693 ( 0.999 0.693 -0.233) 1.238 11.275 ( -8.279 -13.236 0.596) 15.623 13.953 ( 4.060 7.979 -0.279) 8.957 15.300 ( 5.502 -2.359 -2.172) 6.368 15.590 ( -8.694 -1.326 1.905) 8.999 ======================= Grid point 549 (117/192) ======================= q-point: ( 0.33 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.273 ( 0.675 7.559 -1.865) 7.815 3.502 ( -0.628 -4.662 -0.306) 4.714 3.801 ( 0.911 10.414 11.836) 15.791 4.738 ( -3.395 17.035 -8.145) 19.185 5.403 ( 1.337 -1.886 -0.464) 2.358 5.499 ( 3.878 -10.272 1.332) 11.060 7.044 ( -0.131 6.898 -0.012) 6.900 7.291 ( 0.662 -4.904 0.383) 4.963 7.811 ( 0.342 2.519 3.679) 4.472 10.141 ( -1.318 -3.228 -1.743) 3.898 10.754 ( 2.255 3.186 0.013) 3.903 11.040 ( -3.183 -10.195 0.444) 10.689 14.070 ( 0.318 6.143 -0.656) 6.186 15.328 ( -2.773 1.283 -1.118) 3.254 15.494 ( 2.432 -4.146 0.703) 4.858 ======================= Grid point 550 (118/192) ======================= q-point: (-0.60 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.305 ( -4.698 1.644 -2.582) 5.607 3.446 ( -1.170 1.541 0.915) 2.140 3.830 ( -5.589 2.295 11.297) 12.812 4.769 ( -10.569 10.660 -8.322) 17.164 5.332 ( -2.313 -2.012 0.051) 3.066 5.533 ( 6.974 -7.310 1.017) 10.154 7.046 ( -5.825 3.532 0.020) 6.812 7.283 ( 3.153 -2.603 0.552) 4.126 7.805 ( -3.085 1.384 3.457) 4.835 10.141 ( 3.450 -0.471 -1.743) 3.894 10.747 ( -4.297 0.030 -0.038) 4.298 11.046 ( 10.878 -2.761 0.499) 11.234 14.073 ( -5.139 2.602 -0.678) 5.800 15.284 ( -3.625 4.205 -0.429) 5.568 15.542 ( 6.762 -5.620 0.051) 8.792 ======================= Grid point 564 (119/192) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 309 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.404 ( -2.154 -4.308 -1.062) 4.932 3.404 ( 2.154 4.308 -1.062) 4.932 3.908 ( -0.000 -0.000 13.888) 13.888 4.968 ( -0.000 -0.000 -8.598) 8.598 5.361 ( -0.863 -1.726 -0.307) 1.954 5.361 ( 0.863 1.726 -0.307) 1.954 7.178 ( -2.690 -5.381 0.521) 6.038 7.178 ( 2.690 5.381 0.521) 6.038 7.840 ( -0.000 -0.000 4.433) 4.433 10.106 ( -0.000 -0.000 -2.054) 2.054 10.860 ( -3.235 -6.471 0.470) 7.250 10.860 ( 3.235 6.471 0.470) 7.249 14.136 ( -0.000 -0.000 -0.894) 0.894 15.395 ( -2.400 -4.800 -0.173) 5.370 15.395 ( 2.400 4.800 -0.173) 5.370 ======================= Grid point 723 (120/192) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.665 ( 0.000 0.000 20.770) 20.770 1.665 ( 0.000 0.000 20.770) 20.770 2.737 ( 0.000 0.000 36.993) 36.993 2.810 ( 0.000 0.000 -11.274) 11.274 2.810 ( -0.000 0.000 -11.274) 11.274 4.837 ( -0.000 -0.000 -25.289) 25.289 6.200 ( 0.000 0.000 -0.355) 0.355 6.200 ( -0.000 -0.000 -0.355) 0.355 9.960 ( 0.000 0.000 1.862) 1.862 11.577 ( 0.000 0.000 2.553) 2.553 11.577 ( 0.000 0.000 2.553) 2.553 13.342 ( 0.000 0.000 -1.918) 1.918 13.342 ( 0.000 -0.000 -1.918) 1.918 13.928 ( -0.000 -0.000 -0.585) 0.585 16.470 ( 0.000 0.000 0.517) 0.517 ======================= Grid point 724 (121/192) ======================= q-point: ( 0.07 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.692 ( 3.585 2.070 20.360) 20.776 1.758 ( 6.383 3.685 22.465) 23.643 2.637 ( -0.647 -0.373 4.619) 4.679 2.866 ( 3.783 2.184 -11.107) 11.935 3.138 ( 20.075 11.591 13.950) 27.055 4.864 ( 2.464 1.423 -22.821) 22.997 6.217 ( 1.374 0.793 -0.481) 1.658 6.305 ( 8.581 4.954 -1.875) 10.085 9.213 ( -43.905 -25.349 5.013) 50.945 11.551 ( -3.171 -1.831 1.424) 3.929 12.049 ( 20.878 12.054 1.863) 24.179 13.239 ( -8.574 -4.950 -5.202) 11.184 13.324 ( -0.546 -0.315 -0.906) 1.103 14.116 ( 16.127 9.311 -0.851) 18.641 16.317 ( -11.776 -6.799 3.140) 13.955 ======================= Grid point 725 (122/192) ======================= q-point: ( 0.13 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.825 ( 7.344 4.240 17.570) 19.510 1.966 ( 11.039 6.374 23.615) 26.836 2.711 ( 6.397 3.693 -9.169) 11.775 2.989 ( 6.580 3.799 -10.052) 12.600 3.689 ( 25.468 14.704 13.927) 32.539 4.960 ( 5.656 3.266 -17.060) 18.268 6.265 ( 2.663 1.538 -0.670) 3.148 6.571 ( 13.135 7.583 -4.996) 15.968 8.296 ( -31.437 -18.150 2.025) 36.356 11.425 ( -7.514 -4.338 0.188) 8.678 12.200 ( -7.321 -4.227 9.274) 12.549 12.988 ( -11.555 -6.671 -13.222) 18.785 13.323 ( 0.616 0.356 0.175) 0.733 14.611 ( 22.207 12.821 -2.574) 25.771 16.010 ( -12.258 -7.077 8.537) 16.529 ======================= Grid point 726 (123/192) ======================= q-point: ( 0.20 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.021 ( 8.900 5.138 13.146) 16.686 2.250 ( 12.008 6.933 18.501) 23.120 2.926 ( 11.634 6.717 -14.502) 19.768 3.173 ( 8.909 5.144 -8.100) 13.093 4.295 ( 24.858 14.352 11.116) 30.780 5.131 ( 8.914 5.147 -10.901) 14.993 6.342 ( 3.820 2.206 -0.907) 4.504 6.888 ( 12.966 7.486 -7.225) 16.624 7.747 ( -15.414 -8.899 -3.491) 18.138 11.201 ( -11.176 -6.452 -0.474) 12.913 11.836 ( -20.384 -11.768 9.309) 25.311 12.710 ( -12.334 -7.121 -12.660) 19.056 13.357 ( 2.247 1.297 0.788) 2.712 15.041 ( 12.987 7.498 -5.289) 15.901 15.791 ( -5.893 -3.402 13.463) 15.085 ======================= Grid point 727 (124/192) ======================= q-point: ( 0.27 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.230 ( 8.512 4.914 8.166) 12.778 2.504 ( 9.388 5.420 9.205) 14.221 3.241 ( 14.161 8.176 -10.349) 19.351 3.399 ( 9.919 5.727 -5.525) 12.717 4.814 ( 18.086 10.442 6.141) 21.768 5.393 ( 13.522 7.807 -4.849) 16.350 6.442 ( 4.500 2.598 -1.162) 5.324 7.153 ( 8.823 5.094 -7.330) 12.551 7.543 ( -2.309 -1.333 -6.823) 7.325 10.911 ( -12.967 -7.487 -0.352) 14.977 11.349 ( -19.207 -11.089 4.536) 22.638 12.393 ( -14.545 -8.398 -7.509) 18.397 13.427 ( 3.517 2.030 0.800) 4.139 15.222 ( 3.144 1.815 -7.185) 8.050 15.725 ( -0.373 -0.215 15.338) 15.344 ======================= Grid point 728 (125/192) ======================= q-point: ( 0.33 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.414 ( 6.951 4.013 3.526) 8.767 2.702 ( 7.584 4.378 2.313) 9.057 3.545 ( 10.639 6.143 -4.464) 13.071 3.627 ( 8.943 5.163 -2.823) 10.706 5.144 ( 10.582 6.110 0.526) 12.230 5.754 ( 15.790 9.116 0.738) 18.247 6.548 ( 4.300 2.482 -1.376) 5.152 7.299 ( 4.248 2.452 -5.801) 7.596 7.592 ( 4.636 2.676 -6.882) 8.719 10.609 ( -12.148 -7.014 0.255) 14.029 10.977 ( -11.608 -6.702 0.691) 13.421 12.027 ( -16.107 -9.299 -3.717) 18.966 13.516 ( 3.815 2.203 0.460) 4.429 15.243 ( -0.459 -0.265 -5.367) 5.393 15.734 ( 0.680 0.393 11.842) 11.868 ======================= Grid point 729 (126/192) ======================= q-point: ( 0.40 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.554 ( 4.815 2.780 -0.229) 5.564 2.869 ( 6.547 3.780 -2.104) 7.848 3.723 ( 4.451 2.570 -0.347) 5.151 3.806 ( 5.930 3.424 -0.411) 6.860 5.345 ( 6.587 3.803 -1.217) 7.703 6.080 ( 10.942 6.317 3.378) 13.079 6.636 ( 3.034 1.752 -1.467) 3.798 7.383 ( 2.966 1.712 -4.727) 5.837 7.690 ( 2.894 1.671 -3.416) 4.778 10.358 ( -8.637 -4.987 0.896) 10.014 10.811 ( -2.660 -1.536 -1.639) 3.482 11.651 ( -15.035 -8.680 -1.945) 17.469 13.598 ( 2.967 1.713 0.060) 3.426 15.222 ( -1.160 -0.670 -2.348) 2.703 15.754 ( 1.168 0.674 6.293) 6.436 ======================= Grid point 730 (127/192) ======================= q-point: ( 0.47 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.640 ( 2.403 1.388 -2.808) 3.948 3.003 ( 4.480 2.587 -6.163) 8.047 3.774 ( 0.459 0.265 2.433) 2.490 3.895 ( 1.363 0.787 1.489) 2.167 5.450 ( 2.017 1.164 -0.956) 2.517 6.243 ( 2.478 1.431 5.276) 6.002 6.684 ( 0.949 0.548 -1.383) 1.764 7.434 ( 1.228 0.709 -4.120) 4.357 7.708 ( -1.618 -0.934 1.126) 2.181 10.217 ( -3.063 -1.769 1.229) 3.745 10.814 ( 1.281 0.739 -2.195) 2.647 11.368 ( -7.208 -4.161 -1.984) 8.556 13.649 ( 1.210 0.699 -0.240) 1.418 15.188 ( -1.674 -0.967 0.714) 2.061 15.802 ( 3.121 1.802 0.546) 3.645 ======================= Grid point 731 (128/192) ======================= q-point: (-0.47 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.667 ( -0.139 -0.080 -4.022) 4.025 3.057 ( -0.462 -0.267 -8.423) 8.439 3.777 ( 0.329 0.190 2.173) 2.205 3.866 ( -3.808 -2.199 2.786) 5.205 5.431 ( -3.634 -2.098 -0.208) 4.201 6.193 ( -6.620 -3.822 7.501) 10.709 6.679 ( -1.352 -0.781 -1.169) 1.951 7.437 ( -1.100 -0.635 -3.507) 3.730 7.614 ( -6.027 -3.480 4.182) 8.119 10.219 ( 3.198 1.846 1.145) 3.866 10.797 ( -2.210 -1.276 -1.465) 2.942 11.386 ( 8.199 4.734 -2.736) 9.855 13.653 ( -0.862 -0.497 -0.403) 1.073 15.145 ( -1.870 -1.079 2.705) 3.461 15.901 ( 5.011 2.893 -3.642) 6.837 ======================= Grid point 732 (129/192) ======================= q-point: (-0.40 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.633 ( -2.781 -1.606 -3.636) 4.851 2.974 ( -6.248 -3.607 -5.529) 9.089 3.721 ( -8.180 -4.723 3.274) 9.997 3.785 ( -0.460 -0.266 -4.609) 4.640 5.287 ( -8.007 -4.623 1.285) 9.335 5.940 ( -14.499 -8.371 9.833) 19.416 6.624 ( -3.234 -1.867 -0.942) 3.851 7.379 ( -3.897 -2.250 -1.618) 4.781 7.450 ( -7.066 -4.080 3.338) 8.816 10.360 ( 8.431 4.867 0.818) 9.769 10.790 ( 2.827 1.632 -0.614) 3.322 11.666 ( 13.971 8.066 -2.529) 16.329 13.611 ( -2.501 -1.444 -0.487) 2.929 15.105 ( -1.487 -0.859 3.620) 4.006 16.024 ( 5.061 2.922 -5.881) 8.291 ======================= Grid point 733 (130/192) ======================= q-point: (-0.33 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.534 ( -5.575 -3.219 -1.190) 6.547 2.782 ( -9.690 -5.594 0.562) 11.203 3.496 ( -10.369 -5.986 2.314) 12.194 3.701 ( -7.679 -4.434 -14.232) 16.768 5.097 ( -7.107 -4.103 2.941) 8.718 5.523 ( -20.399 -11.777 11.634) 26.271 6.533 ( -4.293 -2.479 -0.765) 5.016 7.256 ( -6.198 -3.578 -1.146) 7.248 7.316 ( -3.624 -2.092 1.381) 4.406 10.600 ( 11.422 6.594 0.629) 13.204 10.960 ( 11.785 6.804 1.606) 13.703 12.002 ( 13.822 7.980 -2.517) 16.157 13.542 ( -3.153 -1.820 -0.632) 3.695 15.072 ( -1.468 -0.848 4.183) 4.514 16.124 ( 3.136 1.810 -6.833) 7.733 ======================= Grid point 734 (131/192) ======================= q-point: (-0.27 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.370 ( -8.245 -4.760 3.659) 10.199 2.524 ( -12.055 -6.960 8.485) 16.302 3.252 ( -9.845 -5.684 -0.750) 11.392 3.421 ( -14.932 -8.621 -19.437) 25.982 4.917 ( -16.259 -9.387 5.399) 19.535 5.047 ( -11.643 -6.722 7.514) 15.401 6.428 ( -4.406 -2.544 -0.614) 5.125 7.075 ( -9.169 -5.294 -4.262) 11.413 7.328 ( 5.502 3.176 2.254) 6.741 10.880 ( 11.921 6.882 0.916) 13.795 11.349 ( 20.952 12.097 5.132) 24.732 12.298 ( 10.870 6.276 -3.565) 13.048 13.471 ( -2.764 -1.596 -0.996) 3.344 15.019 ( -3.515 -2.030 4.637) 6.162 16.166 ( 0.449 0.259 -6.838) 6.857 ======================= Grid point 735 (132/192) ======================= q-point: (-0.20 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.154 ( -9.644 -5.568 9.798) 14.833 2.214 ( -13.914 -8.033 17.087) 23.454 3.045 ( -7.548 -4.358 -5.025) 10.061 3.063 ( -14.099 -8.140 -17.428) 23.849 4.341 ( -26.733 -15.434 12.011) 33.123 4.950 ( -2.278 -1.315 -6.003) 6.554 6.331 ( -3.710 -2.142 -0.466) 4.309 6.829 ( -11.448 -6.610 -4.630) 14.006 7.608 ( 18.722 10.809 2.469) 21.759 11.148 ( 10.443 6.029 1.698) 12.177 11.926 ( 26.780 15.461 9.443) 32.332 12.502 ( 6.214 3.588 -6.967) 10.001 13.416 ( -1.825 -1.054 -1.600) 2.646 14.874 ( -9.609 -5.548 4.093) 11.827 16.160 ( -0.297 -0.172 -5.194) 5.206 ======================= Grid point 736 (133/192) ======================= q-point: (-0.13 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.901 ( -11.578 -6.684 22.815) 26.443 1.932 ( -8.816 -5.090 15.173) 18.272 2.787 ( -8.870 -5.121 -7.848) 12.903 2.899 ( -4.752 -2.744 -8.534) 10.146 3.713 ( -25.783 -14.886 12.907) 32.450 4.898 ( -2.093 -1.208 -15.395) 15.583 6.257 ( -2.531 -1.461 -0.349) 2.943 6.549 ( -11.758 -6.789 -3.802) 14.099 8.234 ( 34.388 19.854 4.807) 39.998 11.365 ( 7.784 4.494 2.578) 9.351 12.417 ( 2.922 1.687 9.956) 10.512 12.691 ( 18.516 10.690 -9.606) 23.440 13.383 ( -1.042 -0.602 -2.195) 2.503 14.541 ( -18.137 -10.471 1.465) 20.994 16.193 ( 3.931 2.269 -1.170) 4.687 ======================= Grid point 737 (134/192) ======================= q-point: (-0.07 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( -4.889 -2.822 23.180) 23.858 1.754 ( -5.906 -3.410 18.899) 20.091 2.664 ( -0.994 -0.574 6.803) 6.899 2.821 ( -1.883 -1.087 -10.522) 10.745 3.157 ( -20.415 -11.787 11.722) 26.327 4.855 ( -1.403 -0.810 -22.601) 22.659 6.213 ( -1.206 -0.697 -0.307) 1.427 6.304 ( -8.173 -4.719 -1.776) 9.603 9.203 ( 45.158 26.072 5.519) 52.435 11.511 ( 4.553 2.629 2.980) 6.043 12.112 ( -25.397 -14.663 -0.543) 29.331 13.156 ( 15.163 8.754 -1.609) 17.582 13.362 ( -0.807 -0.466 -2.384) 2.560 14.110 ( -15.080 -8.706 -0.495) 17.420 16.349 ( 8.042 4.643 1.339) 9.382 ======================= Grid point 739 (135/192) ======================= q-point: ( 0.07 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.807 ( 2.997 9.411 20.055) 22.356 1.892 ( 6.249 9.096 20.966) 23.693 2.697 ( 0.959 6.428 -5.331) 8.405 2.919 ( 5.914 4.040 -9.612) 11.987 3.539 ( 13.341 25.017 13.665) 31.473 4.905 ( 3.432 2.446 -18.220) 18.701 6.247 ( 1.649 2.275 -0.470) 2.849 6.482 ( 7.280 11.399 -3.769) 14.041 8.486 ( -19.843 -38.126 4.405) 43.206 11.440 ( -1.707 -7.787 1.690) 8.149 12.314 ( -4.624 6.815 5.884) 10.122 12.930 ( -1.184 -21.809 -7.247) 23.012 13.354 ( -1.605 1.525 -2.203) 3.123 14.452 ( 14.163 20.635 -0.504) 25.033 16.157 ( -10.343 -6.674 3.321) 12.749 ======================= Grid point 740 (136/192) ======================= q-point: ( 0.13 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.991 ( 5.135 11.896 14.723) 19.613 2.145 ( 9.895 10.759 20.286) 25.004 2.839 ( 6.283 8.559 -13.881) 17.476 3.094 ( 7.427 6.865 -8.678) 13.327 4.085 ( 19.176 22.780 12.380) 32.247 5.028 ( 7.126 3.197 -12.313) 14.581 6.315 ( 2.681 3.439 -0.701) 4.417 6.762 ( 10.812 10.341 -6.198) 16.194 7.871 ( -14.341 -20.697 -0.559) 25.186 11.279 ( -6.484 -9.334 0.131) 11.366 12.056 ( -17.908 -12.075 11.148) 24.306 12.710 ( -2.195 -16.660 -12.186) 20.757 13.355 ( -0.026 2.139 -0.917) 2.327 14.907 ( 14.301 13.918 -1.758) 20.033 15.915 ( -10.710 -1.872 7.376) 13.138 ======================= Grid point 741 (137/192) ======================= q-point: ( 0.20 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.218 ( 5.116 13.845 9.667) 17.644 2.421 ( 8.491 9.571 13.526) 18.618 3.092 ( 11.633 9.034 -13.460) 19.952 3.318 ( 8.291 9.117 -6.758) 14.055 4.634 ( 17.718 17.881 9.000) 26.733 5.227 ( 11.525 3.982 -6.923) 14.022 6.410 ( 3.350 4.466 -0.944) 5.662 7.044 ( 9.996 7.300 -7.291) 14.366 7.560 ( -4.410 -8.139 -4.848) 10.450 11.029 ( -10.056 -9.977 -0.603) 14.179 11.563 ( -19.452 -15.016 6.908) 25.526 12.471 ( -7.353 -14.285 -8.367) 18.114 13.402 ( 2.209 3.120 0.183) 3.827 15.194 ( 5.937 6.599 -4.843) 10.112 15.763 ( -5.249 0.153 11.798) 12.914 ======================= Grid point 742 (138/192) ======================= q-point: ( 0.27 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.443 ( 2.813 15.715 5.240) 16.803 2.635 ( 6.305 7.192 5.437) 11.002 3.398 ( 12.479 6.599 -7.162) 15.829 3.563 ( 7.687 10.341 -4.451) 13.632 5.034 ( 10.855 10.496 2.855) 15.367 5.533 ( 16.969 5.667 -0.935) 17.915 6.520 ( 3.353 5.022 -1.175) 6.152 7.238 ( 5.732 3.126 -6.045) 8.898 7.529 ( 4.194 0.346 -6.807) 8.003 10.738 ( -11.193 -9.078 -0.526) 14.422 11.119 ( -14.429 -11.174 2.662) 18.443 12.158 ( -11.594 -13.569 -4.468) 18.399 13.490 ( 3.109 4.352 0.471) 5.369 15.274 ( -1.055 2.765 -6.418) 7.067 15.720 ( -0.128 -0.531 12.807) 12.819 ======================= Grid point 743 (139/192) ======================= q-point: ( 0.33 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.625 ( -0.954 16.129 2.082) 16.291 2.809 ( 5.973 6.155 -0.264) 8.580 3.633 ( 8.271 2.552 -1.852) 8.852 3.782 ( 4.889 9.655 -2.052) 11.015 5.267 ( 7.086 5.549 -0.874) 9.043 5.888 ( 15.951 3.671 2.549) 16.566 6.624 ( 2.396 4.915 -1.323) 5.626 7.341 ( 3.768 1.732 -4.504) 6.123 7.641 ( 5.033 2.259 -5.186) 7.572 10.466 ( -9.866 -6.795 0.139) 11.980 10.849 ( -5.914 -5.645 -0.365) 8.184 11.797 ( -13.371 -12.586 -2.120) 18.484 13.590 ( 2.328 5.247 0.290) 5.747 15.256 ( -2.529 1.077 -4.367) 5.160 15.724 ( 1.475 -1.419 8.927) 9.159 ======================= Grid point 744 (140/192) ======================= q-point: ( 0.40 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.736 ( -3.707 13.822 -0.021) 14.310 2.970 ( 4.375 6.565 -4.852) 9.262 3.744 ( 3.242 -0.084 1.513) 3.579 3.920 ( 0.674 7.392 0.080) 7.423 5.408 ( 4.188 2.095 -1.305) 4.861 6.133 ( 9.650 -1.293 4.111) 10.568 6.698 ( 0.474 4.161 -1.323) 4.392 7.411 ( 2.381 0.865 -3.655) 4.447 7.716 ( 0.977 1.115 -1.123) 1.860 10.268 ( -5.761 -3.824 0.773) 6.958 10.784 ( 1.401 -1.092 -1.902) 2.603 11.459 ( -10.560 -9.691 -1.425) 14.404 13.670 ( 0.274 5.324 -0.027) 5.331 15.217 ( -2.367 -0.028 -1.135) 2.625 15.749 ( 3.138 -1.096 3.335) 4.709 ======================= Grid point 745 (141/192) ======================= q-point: ( 0.47 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.781 ( -5.641 11.175 -1.543) 12.613 3.075 ( 0.335 4.431 -8.116) 9.253 3.770 ( 0.636 -0.238 2.935) 3.012 3.953 ( -4.094 4.947 1.488) 6.592 5.448 ( -0.361 -1.416 -0.671) 1.608 6.190 ( 1.126 -6.333 5.829) 8.681 6.721 ( -1.963 2.968 -1.178) 3.748 7.438 ( 0.378 -0.535 -2.994) 3.065 7.688 ( -4.418 -0.692 2.531) 5.138 10.197 ( 0.271 -0.297 0.938) 1.021 10.803 ( -0.043 -1.852 -1.580) 2.435 11.304 ( 2.272 -1.806 -2.152) 3.613 13.703 ( -2.287 4.427 -0.293) 4.991 15.172 ( -2.235 -0.626 1.634) 2.838 15.819 ( 5.494 -0.215 -1.643) 5.738 ======================= Grid point 747 (142/192) ======================= q-point: (-0.47 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.765 ( -7.645 8.743 -2.210) 11.823 3.054 ( -5.178 -0.128 -7.130) 8.813 3.765 ( -1.551 -1.416 1.075) 2.359 3.890 ( -7.397 4.694 0.271) 8.764 5.365 ( -5.522 -4.152 0.520) 6.928 6.047 ( -7.668 -9.876 7.996) 14.842 6.690 ( -4.191 1.671 -0.978) 4.616 7.410 ( -2.056 -2.074 -1.708) 3.383 7.558 ( -8.139 -1.699 3.284) 8.939 10.270 ( 6.218 3.037 0.673) 6.952 10.763 ( 0.157 -1.761 -0.937) 2.001 11.481 ( 13.495 4.180 -2.332) 14.319 13.679 ( -4.399 2.757 -0.432) 5.209 15.131 ( -1.846 -0.124 3.076) 3.589 15.930 ( 6.786 -0.234 -4.623) 8.215 ======================= Grid point 748 (143/192) ======================= q-point: (-0.40 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.687 ( -9.823 6.124 -1.378) 11.657 2.904 ( -9.210 -3.137 -2.310) 10.000 3.633 ( -9.420 -3.801 1.752) 10.308 3.813 ( -7.383 2.271 -9.176) 11.994 5.195 ( -7.852 -3.727 2.519) 9.049 5.728 ( -15.552 -11.573 9.986) 21.807 6.612 ( -5.648 0.584 -0.813) 5.736 7.320 ( -4.785 -3.220 0.663) 5.805 7.400 ( -7.319 -0.692 0.133) 7.353 10.464 ( 10.415 4.969 0.225) 11.542 10.832 ( 7.959 2.512 0.495) 8.360 11.798 ( 15.982 4.699 -2.088) 16.789 13.610 ( -5.245 0.855 -0.530) 5.340 15.106 ( -1.691 1.303 3.755) 4.319 16.038 ( 6.148 -1.716 -5.920) 8.705 ======================= Grid point 749 (144/192) ======================= q-point: (-0.33 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.540 ( -11.982 3.019 1.727) 12.477 2.679 ( -11.725 -4.181 4.200) 13.137 3.399 ( -11.617 -3.983 -0.529) 12.292 3.612 ( -14.208 -4.005 -16.049) 21.805 5.050 ( -6.363 0.064 2.366) 6.789 5.275 ( -21.260 -11.631 11.287) 26.733 6.509 ( -6.095 -0.083 -0.692) 6.135 7.185 ( -7.400 -3.069 -3.009) 8.558 7.313 ( -1.515 1.572 1.162) 2.473 10.723 ( 12.559 5.142 0.129) 13.571 11.106 ( 17.312 7.274 3.347) 19.074 12.116 ( 14.686 3.202 -2.581) 15.251 13.521 ( -4.607 -0.661 -0.794) 4.722 15.088 ( -3.118 2.702 4.276) 5.942 16.101 ( 4.127 -4.205 -6.088) 8.473 ======================= Grid point 750 (145/192) ======================= q-point: (-0.27 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.327 ( -13.335 -0.606 7.023) 15.083 2.406 ( -14.283 -3.989 12.280) 19.254 3.151 ( -11.157 -5.414 -7.920) 14.714 3.284 ( -15.959 -3.308 -14.133) 21.573 4.700 ( -27.060 -9.428 10.887) 30.654 5.008 ( -4.002 1.383 -1.685) 4.557 6.402 ( -5.579 -0.301 -0.582) 5.618 6.987 ( -11.257 -2.891 -5.005) 12.654 7.422 ( 10.499 5.323 1.072) 11.820 10.999 ( 12.529 4.561 0.660) 13.349 11.581 ( 25.740 9.656 7.151) 28.406 12.371 ( 11.218 1.489 -4.777) 12.283 13.441 ( -2.983 -1.469 -1.350) 3.589 15.027 ( -7.947 2.892 4.301) 9.488 16.101 ( 2.515 -6.531 -4.883) 8.534 ======================= Grid point 751 (146/192) ======================= q-point: (-0.20 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.059 ( -13.450 -4.671 14.735) 20.490 2.118 ( -14.342 -0.734 17.788) 22.861 2.891 ( -10.442 -5.948 -13.337) 17.952 3.044 ( -10.575 1.638 -8.281) 13.531 4.104 ( -29.694 -6.894 12.450) 32.928 4.958 ( -4.079 2.063 -10.383) 11.345 6.310 ( -4.349 -0.152 -0.493) 4.380 6.737 ( -13.750 -1.897 -5.031) 14.764 7.811 ( 26.150 7.533 2.029) 27.289 11.247 ( 10.528 3.574 1.398) 11.206 12.149 ( 25.904 3.443 12.691) 29.051 12.559 ( 8.892 4.812 -10.974) 14.922 13.388 ( -1.303 -1.701 -2.021) 2.945 14.831 ( -17.401 1.393 2.381) 17.618 16.085 ( 4.586 -6.904 -1.157) 8.369 ======================= Grid point 756 (147/192) ======================= q-point: ( 0.13 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.283 ( 5.180 15.468 9.667) 18.962 2.389 ( 8.477 12.619 14.562) 21.052 3.053 ( 4.302 12.018 -14.626) 19.413 3.278 ( 8.093 11.265 -7.941) 15.983 4.581 ( 12.436 24.806 10.771) 29.766 5.083 ( 7.739 2.024 -5.913) 9.947 6.403 ( 3.171 5.061 -0.679) 6.011 6.972 ( 7.459 9.731 -6.281) 13.776 7.520 ( -3.059 -12.655 -1.653) 13.124 11.058 ( -5.891 -12.022 -0.183) 13.389 11.684 ( -13.967 -22.433 8.331) 27.708 12.409 ( -3.588 -12.733 -6.866) 14.905 13.412 ( 0.703 3.582 -1.167) 3.832 15.119 ( 9.531 6.289 1.459) 11.512 15.922 ( -10.202 1.901 1.704) 10.517 ======================= Grid point 757 (148/192) ======================= q-point: ( 0.20 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.544 ( 5.893 15.449 4.252) 17.073 2.647 ( 4.967 13.870 10.409) 18.039 3.278 ( 8.380 8.741 -10.494) 16.023 3.550 ( 7.887 13.518 -6.512) 16.951 4.995 ( 8.634 16.412 6.033) 19.501 5.294 ( 14.199 2.891 -1.332) 14.552 6.521 ( 3.387 6.151 -0.839) 7.072 7.172 ( 5.915 4.895 -5.622) 9.517 7.451 ( 3.548 -1.935 -4.522) 6.065 10.807 ( -8.263 -11.350 -1.145) 14.086 11.235 ( -13.419 -16.290 4.387) 21.556 12.173 ( -7.233 -14.482 -3.817) 16.632 13.489 ( 2.673 5.477 -0.166) 6.097 15.280 ( 4.154 1.571 -1.840) 4.808 15.781 ( -7.132 1.338 5.862) 9.329 ======================= Grid point 758 (149/192) ======================= q-point: ( 0.27 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.782 ( 5.682 9.189 0.285) 10.807 2.860 ( -0.837 22.028 6.091) 22.870 3.501 ( 9.093 3.372 -4.208) 10.572 3.813 ( 5.472 13.677 -4.482) 15.398 5.225 ( 5.020 7.707 0.107) 9.198 5.618 ( 16.982 2.593 2.839) 17.412 6.642 ( 2.645 6.728 -0.947) 7.291 7.288 ( 4.093 2.008 -3.513) 5.755 7.562 ( 6.530 2.871 -5.309) 8.892 10.551 ( -8.515 -8.953 -1.187) 12.412 10.902 ( -8.441 -9.701 1.431) 12.938 11.865 ( -10.249 -14.618 -1.706) 17.934 13.608 ( 3.054 7.152 0.297) 7.782 15.311 ( -1.213 0.562 -4.772) 4.956 15.702 ( -2.035 -1.200 8.267) 8.598 ======================= Grid point 759 (150/192) ======================= q-point: ( 0.33 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.926 ( 1.265 7.976 1.629) 8.239 3.067 ( -2.852 23.038 -1.635) 23.271 3.656 ( 6.503 -0.071 0.854) 6.559 4.007 ( 1.248 12.044 -2.412) 12.346 5.360 ( 3.937 3.271 -1.548) 5.348 5.896 ( 13.751 -3.006 3.444) 14.491 6.744 ( 0.876 6.641 -0.967) 6.768 7.368 ( 3.203 0.674 -2.445) 4.085 7.694 ( 3.981 3.226 -2.631) 5.759 10.332 ( -6.927 -6.274 -0.390) 9.353 10.754 ( -0.793 -3.473 -0.755) 3.641 11.531 ( -10.605 -13.027 -0.679) 16.812 13.729 ( 1.320 8.069 0.247) 8.180 15.273 ( -3.227 0.525 -3.585) 4.852 15.679 ( 1.793 -2.879 5.681) 6.617 ======================= Grid point 760 (151/192) ======================= q-point: ( 0.40 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.001 ( -2.727 9.307 1.566) 9.824 3.200 ( -5.575 16.338 -6.026) 18.285 3.740 ( 3.067 0.696 3.389) 4.624 4.101 ( -3.455 10.098 -1.031) 10.722 5.424 ( 1.500 -0.605 -1.278) 2.061 6.030 ( 7.913 -8.574 3.933) 12.313 6.802 ( -1.719 5.872 -0.912) 6.186 7.410 ( 1.745 -1.103 -1.730) 2.694 7.749 ( -1.340 2.338 0.798) 2.810 10.199 ( -2.256 -3.032 0.123) 3.781 10.765 ( 2.397 -0.832 -1.301) 2.851 11.272 ( -4.176 -8.205 -0.885) 9.249 13.807 ( -1.878 7.686 -0.068) 7.913 15.217 ( -3.259 0.141 -0.343) 3.280 15.709 ( 4.906 -2.806 0.850) 5.716 ======================= Grid point 761 (152/192) ======================= q-point: (-0.53 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.018 ( -6.419 9.524 0.532) 11.498 3.194 ( -8.648 7.609 -5.361) 12.706 3.781 ( -0.434 1.626 2.072) 2.669 4.098 ( -7.598 9.062 -1.482) 11.918 5.395 ( -2.379 -3.531 -0.044) 4.258 6.001 ( 0.546 -11.582 5.228) 12.719 6.800 ( -4.455 4.508 -0.814) 6.390 7.406 ( -0.116 -2.499 -0.788) 2.623 7.691 ( -6.878 1.138 2.285) 7.337 10.200 ( 3.838 0.432 0.088) 3.863 10.750 ( -1.377 -2.869 -0.699) 3.258 11.289 ( 10.175 -0.077 -1.522) 10.288 13.813 ( -5.256 5.785 -0.337) 7.824 15.169 ( -2.361 0.573 1.950) 3.116 15.790 ( 7.021 -2.728 -2.688) 7.997 ======================= Grid point 762 (153/192) ======================= q-point: (-0.47 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.962 ( -9.699 7.061 -0.931) 12.033 3.069 ( -11.528 3.960 -0.958) 12.227 3.727 ( -5.550 -2.444 0.318) 6.073 4.026 ( -10.280 7.410 -5.971) 14.009 5.282 ( -5.650 -3.099 1.996) 6.746 5.818 ( -7.582 -11.616 6.947) 15.514 6.739 ( -6.475 2.851 -0.710) 7.110 7.355 ( -2.540 -2.936 0.443) 3.907 7.552 ( -9.182 1.033 0.599) 9.259 10.333 ( 8.830 2.784 -0.415) 9.267 10.736 ( 3.557 -0.682 -0.000) 3.622 11.547 ( 15.934 2.211 -1.276) 16.137 13.744 ( -7.350 2.954 -0.404) 7.932 15.151 ( -1.285 2.371 2.869) 3.937 15.887 ( 7.300 -3.975 -4.163) 9.296 ======================= Grid point 763 (154/192) ======================= q-point: (-0.40 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.813 ( -11.771 1.298 -0.738) 11.865 2.883 ( -14.535 4.935 4.320) 15.947 3.548 ( -9.650 -4.917 -1.976) 11.009 3.855 ( -14.596 1.222 -10.995) 18.315 5.167 ( -5.700 1.700 2.968) 6.647 5.501 ( -15.691 -9.642 8.378) 20.233 6.637 ( -7.323 1.411 -0.662) 7.487 7.263 ( -4.613 -1.977 -0.252) 5.025 7.416 ( -7.324 2.051 -1.714) 7.797 10.548 ( 11.650 2.955 -0.999) 12.060 10.890 ( 12.674 2.908 1.911) 13.143 11.860 ( 16.498 1.577 -1.403) 16.632 13.627 ( -7.385 0.437 -0.479) 7.413 15.167 ( -1.308 4.528 3.235) 5.717 15.953 ( 5.890 -6.407 -4.085) 9.614 ======================= Grid point 764 (155/192) ======================= q-point: (-0.33 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.581 ( -14.324 -1.253 3.680) 14.842 2.649 ( -15.636 2.115 8.959) 18.145 3.308 ( -11.577 -4.618 -8.180) 14.908 3.558 ( -17.205 -1.149 -10.677) 20.281 5.074 ( -22.544 -6.667 9.513) 25.361 5.115 ( -5.086 5.682 -0.076) 7.626 6.517 ( -7.074 0.513 -0.667) 7.124 7.146 ( -7.870 -0.396 -4.473) 9.061 7.370 ( 0.163 3.671 -1.303) 3.899 10.799 ( 13.532 2.154 -0.783) 13.725 11.231 ( 21.151 3.894 4.631) 21.999 12.151 ( 14.702 0.950 -2.880) 15.011 13.505 ( -5.735 -0.924 -0.789) 5.863 15.180 ( -3.799 5.705 3.165) 7.550 15.960 ( 3.862 -8.946 -2.446) 10.047 ======================= Grid point 772 (156/192) ======================= q-point: ( 0.20 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.791 ( 4.586 10.243 0.721) 11.246 2.994 ( 10.963 16.864 8.442) 21.814 3.449 ( 1.807 8.449 -6.440) 10.776 3.852 ( 7.237 15.164 -8.018) 18.617 5.231 ( 4.091 4.758 1.005) 6.356 5.407 ( 10.179 9.967 5.909) 15.423 6.655 ( 4.014 6.748 -0.631) 7.877 7.251 ( 2.796 3.237 -2.105) 4.767 7.478 ( 6.655 3.931 -3.709) 8.573 10.580 ( -6.007 -10.629 -1.684) 12.324 10.928 ( -7.121 -12.950 2.344) 14.964 11.876 ( -8.229 -14.658 -1.206) 16.853 13.624 ( 3.690 7.506 -0.120) 8.364 15.271 ( 4.325 -1.901 0.503) 4.751 15.800 ( -8.620 0.072 0.837) 8.661 ======================= Grid point 773 (157/192) ======================= q-point: ( 0.27 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.958 ( 3.366 8.589 -0.362) 9.233 3.349 ( 4.568 23.426 7.278) 24.952 3.540 ( 3.420 1.025 -3.016) 4.674 4.104 ( 3.704 14.251 -6.214) 15.982 5.338 ( 3.117 3.250 -0.695) 4.557 5.639 ( 10.414 -0.534 4.175) 11.232 6.788 ( 2.649 7.401 -0.491) 7.876 7.321 ( 2.612 0.909 -1.241) 3.031 7.646 ( 6.162 5.254 -2.498) 8.474 10.374 ( -6.071 -8.406 -1.486) 10.475 10.741 ( -2.749 -5.478 0.441) 6.145 11.568 ( -9.378 -14.340 -0.105) 17.134 13.775 ( 3.398 8.786 0.191) 9.423 15.300 ( 0.980 -1.306 -2.492) 2.979 15.669 ( -4.596 -2.155 3.564) 6.202 ======================= Grid point 774 (158/192) ======================= q-point: ( 0.33 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.084 ( 1.307 7.864 -0.432) 7.984 3.504 ( -6.590 10.514 -2.402) 12.639 3.695 ( 6.271 11.252 7.910) 15.116 4.267 ( -1.270 13.285 -5.173) 14.313 5.397 ( 1.178 0.449 -1.657) 2.082 5.766 ( 9.837 -9.500 2.938) 13.987 6.890 ( -0.071 7.529 -0.380) 7.538 7.358 ( 2.137 -1.796 -0.815) 2.908 7.778 ( 2.294 4.827 0.286) 5.352 10.208 ( -3.761 -5.707 -0.923) 6.897 10.716 ( 2.252 -0.086 -0.603) 2.333 11.274 ( -7.441 -11.914 0.194) 14.048 13.906 ( 0.703 8.672 0.051) 8.701 15.281 ( -2.593 0.497 -2.382) 3.556 15.607 ( 1.555 -4.190 2.732) 5.238 ======================= Grid point 775 (159/192) ======================= q-point: ( 0.40 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.157 ( -1.949 6.638 -1.175) 7.018 3.449 ( -7.237 4.388 -0.179) 8.466 3.857 ( -2.469 11.570 6.468) 13.483 4.332 ( -6.174 12.560 -5.570) 15.063 5.387 ( -0.851 -2.743 -0.804) 2.983 5.800 ( 7.225 -13.134 2.619) 15.217 6.931 ( -3.645 6.468 -0.386) 7.434 7.363 ( 1.546 -3.346 -0.182) 3.690 7.810 ( -3.534 3.290 2.108) 5.269 10.143 ( 1.345 -2.317 -0.738) 2.779 10.751 ( -0.562 -0.459 -0.330) 0.797 11.132 ( 3.985 -5.348 -0.351) 6.679 13.962 ( -3.587 6.776 -0.280) 7.673 15.232 ( -3.524 1.512 0.317) 3.848 15.634 ( 6.047 -4.468 -0.629) 7.545 ======================= Grid point 777 (160/192) ======================= q-point: (-0.53 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.130 ( -6.483 2.096 -2.845) 7.384 3.364 ( -9.129 7.897 3.813) 12.659 3.829 ( -8.221 2.122 3.520) 9.192 4.299 ( -10.513 9.057 -7.814) 15.925 5.328 ( -2.488 -1.883 1.505) 3.464 5.753 ( 1.539 -11.345 3.391) 11.940 6.892 ( -6.590 3.966 -0.388) 7.701 7.347 ( 0.172 -2.742 0.279) 2.762 7.728 ( -8.230 2.148 1.536) 8.643 10.209 ( 6.852 0.373 -0.933) 6.925 10.702 ( -1.182 -1.533 -0.066) 1.937 11.289 ( 14.146 -0.016 -0.374) 14.151 13.915 ( -7.532 3.588 -0.347) 8.350 15.205 ( -1.844 2.978 1.549) 3.830 15.709 ( 7.298 -4.910 -2.202) 9.068 ======================= Grid point 778 (161/192) ======================= q-point: (-0.47 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.986 ( -9.393 -1.196 -1.788) 9.636 3.255 ( -15.296 10.223 6.364) 19.467 3.645 ( -8.599 -6.156 -1.088) 10.632 4.134 ( -14.343 1.901 -9.192) 17.141 5.278 ( -3.784 3.052 2.404) 5.423 5.618 ( -6.569 -6.464 4.944) 10.459 6.788 ( -7.876 1.471 -0.426) 8.023 7.310 ( -2.257 -0.996 0.016) 2.467 7.590 ( -9.143 2.490 -1.204) 9.552 10.374 ( 10.273 1.047 -1.474) 10.431 10.734 ( 6.191 0.297 0.724) 6.240 11.573 ( 16.768 0.422 -0.296) 16.776 13.783 ( -9.189 0.749 -0.171) 9.221 15.226 ( -0.322 4.510 1.421) 4.739 15.776 ( 6.361 -6.268 -1.673) 9.086 ======================= Grid point 789 (162/192) ======================= q-point: ( 0.27 0.27 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.130 ( 2.878 7.999 -1.475) 8.628 3.505 ( 5.428 -1.861 1.757) 6.001 3.810 ( 4.609 18.021 7.973) 20.238 4.382 ( 5.022 12.541 -9.687) 16.624 5.359 ( 4.027 -0.878 0.873) 4.213 5.604 ( -2.437 -2.600 2.152) 4.163 6.936 ( 3.761 6.777 -0.072) 7.751 7.319 ( -0.081 -1.002 -0.140) 1.015 7.767 ( 5.115 6.066 0.779) 7.973 10.213 ( -4.016 -6.955 -1.418) 8.155 10.690 ( 0.774 0.551 -0.017) 0.951 11.285 ( -8.030 -13.042 0.401) 15.321 13.949 ( 4.022 7.577 -0.141) 8.579 15.276 ( 3.064 -0.671 -0.565) 3.187 15.611 ( -6.288 -3.485 0.412) 7.201 ======================= Grid point 790 (163/192) ======================= q-point: ( 0.33 0.27 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.245 ( 0.518 7.641 -0.977) 7.721 3.494 ( -0.585 -4.400 -0.544) 4.472 4.049 ( 0.251 14.482 13.522) 19.815 4.558 ( -1.743 14.983 -10.443) 18.346 5.385 ( -0.926 -1.393 -1.220) 2.070 5.526 ( 5.178 -12.861 1.285) 13.923 7.045 ( -0.372 7.430 0.116) 7.441 7.295 ( 0.931 -4.309 0.067) 4.409 7.874 ( 0.681 3.936 2.507) 4.716 10.109 ( -1.070 -3.691 -1.385) 4.085 10.753 ( 2.328 3.763 -0.047) 4.425 11.049 ( -3.651 -9.998 0.476) 10.654 14.059 ( 0.233 5.722 -0.390) 5.740 15.308 ( -1.295 2.490 -0.933) 2.958 15.508 ( 0.938 -5.396 0.681) 5.519 ======================= Grid point 791 (164/192) ======================= q-point: (-0.60 0.27 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.261 ( -5.740 2.633 -1.814) 6.570 3.464 ( 1.097 0.078 0.939) 1.446 4.065 ( -10.314 5.658 12.716) 17.323 4.578 ( -10.656 8.432 -11.279) 17.659 5.341 ( -0.502 -0.131 0.774) 0.932 5.546 ( 8.612 -9.678 0.337) 12.959 7.047 ( -6.143 3.997 0.048) 7.330 7.291 ( 2.971 -2.814 0.289) 4.102 7.867 ( -4.590 1.865 2.684) 5.634 10.109 ( 3.729 -0.917 -1.383) 4.081 10.748 ( -4.739 0.180 0.142) 4.744 11.054 ( 10.841 -2.177 0.274) 11.060 14.061 ( -4.855 2.536 -0.479) 5.498 15.283 ( -3.506 3.238 0.298) 4.782 15.535 ( 6.592 -4.606 -0.653) 8.068 ======================= Grid point 805 (165/192) ======================= q-point: ( 0.33 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 308 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.386 ( -2.605 -5.210 -0.690) 5.866 3.386 ( 2.605 5.210 -0.690) 5.866 4.198 ( -0.000 -0.000 15.724) 15.724 4.767 ( -0.000 -0.000 -12.144) 12.144 5.355 ( -0.564 -1.128 -0.240) 1.284 5.355 ( 0.564 1.128 -0.240) 1.284 7.186 ( -2.754 -5.507 0.303) 6.165 7.186 ( 2.754 5.507 0.303) 6.165 7.918 ( -0.000 -0.000 3.272) 3.272 10.069 ( -0.000 -0.000 -1.584) 1.584 10.869 ( -3.340 -6.680 0.382) 7.478 10.869 ( 3.340 6.680 0.382) 7.478 14.120 ( -0.000 -0.000 -0.631) 0.631 15.392 ( -2.561 -5.122 -0.135) 5.729 15.392 ( 2.561 5.122 -0.135) 5.729 ======================= Grid point 964 (166/192) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.896 ( 0.000 -0.000 0.000) 0.000 1.896 ( -0.000 0.000 0.000) 0.000 2.671 ( 0.000 -0.000 0.000) 0.000 2.671 ( -0.000 0.000 0.000) 0.000 3.160 ( 0.000 -0.000 0.000) 0.000 4.526 ( 0.000 -0.000 0.000) 0.000 6.196 ( 0.000 -0.000 0.000) 0.000 6.196 ( 0.000 0.000 0.000) 0.000 9.979 ( 0.000 -0.000 0.000) 0.000 11.603 ( 0.000 -0.000 0.000) 0.000 11.603 ( 0.000 0.000 0.000) 0.000 13.323 ( 0.000 -0.000 0.000) 0.000 13.323 ( 0.000 0.000 0.000) 0.000 13.922 ( 0.000 -0.000 0.000) 0.000 16.475 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 966 (167/192) ======================= q-point: ( 0.07 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.940 ( 3.631 2.097 2.384) 4.823 1.994 ( 8.147 4.704 -2.523) 9.740 2.603 ( -3.721 -2.148 2.097) 4.781 2.711 ( 3.447 1.990 -1.930) 4.423 3.390 ( 17.022 9.827 0.248) 19.657 4.582 ( 4.642 2.680 -0.322) 5.370 6.211 ( 1.257 0.726 -0.122) 1.456 6.288 ( 7.418 4.283 0.002) 8.566 9.256 ( -43.965 -25.383 -0.280) 50.767 11.554 ( -4.153 -2.398 -1.184) 4.939 12.091 ( 24.050 13.886 1.920) 27.837 13.163 ( -13.404 -7.739 -2.398) 15.662 13.326 ( 0.359 0.207 1.129) 1.203 14.106 ( 15.522 8.962 -0.130) 17.924 16.353 ( -8.989 -5.190 0.793) 10.410 ======================= Grid point 968 (168/192) ======================= q-point: ( 0.13 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.057 ( 5.961 3.442 4.023) 7.973 2.268 ( 14.603 8.431 -6.518) 18.078 2.547 ( -0.588 -0.340 7.051) 7.083 2.835 ( 6.974 4.026 -3.559) 8.804 3.884 ( 23.628 13.641 0.930) 27.299 4.733 ( 7.762 4.481 -2.226) 9.235 6.256 ( 2.533 1.462 -0.225) 2.933 6.519 ( 11.492 6.635 -0.571) 13.282 8.296 ( -34.502 -19.920 -1.737) 39.878 11.409 ( -8.032 -4.637 -1.765) 9.441 12.394 ( -0.599 -0.346 9.980) 10.004 12.739 ( -18.803 -10.856 -12.051) 24.832 13.343 ( 1.127 0.650 1.750) 2.181 14.569 ( 20.320 11.732 -1.693) 23.524 16.136 ( -7.829 -4.520 4.733) 10.204 ======================= Grid point 970 (169/192) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.209 ( 6.617 3.820 4.680) 8.960 2.545 ( 3.630 2.096 -9.405) 10.297 2.697 ( 17.838 10.299 12.273) 23.977 3.037 ( 9.982 5.763 -4.566) 12.398 4.457 ( 23.663 13.662 2.812) 27.468 4.938 ( 9.707 5.604 -6.648) 13.032 6.330 ( 3.680 2.125 -0.306) 4.261 6.801 ( 11.796 6.811 -1.662) 13.722 7.672 ( -18.310 -10.571 -3.946) 21.507 11.181 ( -11.060 -6.386 -1.564) 12.867 11.984 ( -25.874 -14.939 4.270) 30.181 12.499 ( -6.809 -3.931 -7.403) 10.799 13.382 ( 2.240 1.293 1.715) 3.103 14.950 ( 11.052 6.381 -4.155) 13.421 16.015 ( -2.540 -1.466 9.751) 10.182 ======================= Grid point 972 (170/192) ======================= q-point: ( 0.27 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.359 ( 5.978 3.452 4.439) 8.207 2.637 ( 4.732 2.732 0.427) 5.480 3.148 ( 18.603 10.740 4.924) 22.038 3.294 ( 11.433 6.601 -4.660) 14.000 4.911 ( 13.008 7.510 3.505) 15.424 5.246 ( 17.666 10.199 -10.089) 22.757 6.426 ( 4.367 2.522 -0.376) 5.057 7.056 ( 9.394 5.424 -2.299) 11.088 7.413 ( -4.147 -2.394 -6.147) 7.792 10.899 ( -12.470 -7.200 -0.903) 14.428 11.400 ( -22.037 -12.723 0.192) 25.447 12.287 ( -11.154 -6.440 -2.759) 13.172 13.448 ( 3.200 1.847 1.274) 3.908 15.109 ( 3.356 1.938 -4.941) 6.279 15.986 ( -0.776 -0.448 11.713) 11.747 ======================= Grid point 974 (171/192) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.485 ( 4.594 2.652 3.521) 6.367 2.762 ( 5.483 3.166 2.818) 6.930 3.525 ( 12.543 7.241 3.503) 14.901 3.559 ( 10.615 6.128 -3.832) 12.842 5.138 ( 8.035 4.639 -1.271) 9.365 5.699 ( 18.606 10.742 -6.295) 22.388 6.529 ( 4.228 2.441 -0.415) 4.900 7.231 ( 5.531 3.193 -0.887) 6.448 7.438 ( 5.018 2.897 -8.360) 10.172 10.609 ( -11.638 -6.719 -0.271) 13.441 10.980 ( -13.023 -7.519 -0.452) 15.045 11.983 ( -14.273 -8.240 -0.695) 16.495 13.528 ( 3.446 1.989 0.774) 4.053 15.152 ( 0.889 0.513 -4.230) 4.353 15.954 ( -2.078 -1.200 10.547) 10.816 ======================= Grid point 976 (172/192) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.574 ( 2.856 1.649 2.215) 3.973 2.882 ( 4.403 2.542 3.303) 6.063 3.731 ( 5.214 3.010 1.318) 6.163 3.778 ( 7.513 4.337 -2.416) 9.005 5.316 ( 6.790 3.920 -1.646) 8.011 6.076 ( 12.712 7.339 -3.885) 15.184 6.618 ( 3.090 1.784 -0.354) 3.586 7.336 ( 3.437 1.985 0.182) 3.973 7.583 ( 6.152 3.552 -7.338) 10.213 10.368 ( -8.352 -4.822 0.046) 9.644 10.789 ( -3.371 -1.946 -0.558) 3.932 11.636 ( -14.392 -8.309 0.423) 16.623 13.602 ( 2.674 1.544 0.389) 3.112 15.169 ( 0.702 0.405 -3.030) 3.136 15.892 ( -2.886 -1.666 7.506) 8.213 ======================= Grid point 978 (173/192) ======================= q-point: ( 0.47 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.619 ( 0.967 0.558 0.751) 1.345 2.957 ( 1.697 0.980 1.529) 2.485 3.799 ( 1.121 0.647 0.062) 1.296 3.901 ( 2.716 1.568 -0.810) 3.239 5.434 ( 2.733 1.578 -0.535) 3.201 6.282 ( 4.490 2.592 -1.402) 5.370 6.669 ( 1.135 0.655 -0.144) 1.318 7.391 ( 1.189 0.686 0.182) 1.385 7.693 ( 2.641 1.525 -2.841) 4.168 10.230 ( -3.050 -1.761 0.055) 3.523 10.787 ( 1.731 0.999 -0.464) 2.052 11.352 ( -7.870 -4.544 0.529) 9.103 13.647 ( 1.010 0.583 0.116) 1.172 15.184 ( 0.425 0.246 -1.185) 1.283 15.836 ( -1.435 -0.828 2.808) 3.260 ======================= Grid point 996 (174/192) ======================= q-point: ( 0.07 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.030 ( 3.700 6.408 0.000) 7.400 2.172 ( 7.202 12.473 0.000) 14.403 2.553 ( -0.990 -1.714 -0.000) 1.980 2.797 ( 3.663 6.345 0.000) 7.326 3.736 ( 12.909 22.358 0.000) 25.817 4.685 ( 4.054 7.021 0.000) 8.107 6.242 ( 1.366 2.367 0.000) 2.733 6.447 ( 6.152 10.655 0.000) 12.304 8.527 ( -22.206 -38.462 0.000) 44.412 11.457 ( -4.032 -6.983 0.000) 8.064 12.383 ( 5.442 9.425 0.000) 10.883 12.849 ( -12.838 -22.235 0.000) 25.675 13.332 ( 0.320 0.554 0.000) 0.639 14.446 ( 12.625 21.866 0.000) 25.249 16.188 ( -5.347 -9.261 0.000) 10.694 ======================= Grid point 998 (175/192) ======================= q-point: ( 0.13 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.185 ( 4.506 8.879 2.927) 10.379 2.488 ( 11.240 12.236 -14.723) 22.200 2.561 ( 3.979 2.749 15.255) 16.003 2.968 ( 6.690 8.868 -2.268) 11.337 4.251 ( 18.710 21.245 1.038) 28.329 4.854 ( 6.584 6.901 -2.576) 9.879 6.307 ( 2.435 3.516 -0.144) 4.279 6.696 ( 9.186 10.038 -0.683) 13.624 7.847 ( -18.151 -21.154 -1.696) 27.925 11.271 ( -7.719 -8.740 -0.915) 11.696 12.256 ( -22.784 -17.284 7.268) 29.508 12.485 ( 0.371 -9.144 -8.858) 12.736 13.357 ( 1.691 1.086 0.992) 2.242 14.870 ( 10.769 15.510 -1.955) 18.983 16.030 ( -3.241 -5.247 4.518) 7.645 ======================= Grid point 1000 (176/192) ======================= q-point: ( 0.20 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.359 ( 3.540 10.773 3.826) 11.968 2.609 ( 2.675 4.738 -2.458) 5.971 2.932 ( 18.062 12.007 5.215) 22.307 3.208 ( 8.733 10.798 -3.335) 14.282 4.774 ( 15.680 16.437 4.042) 23.073 5.068 ( 11.447 6.856 -8.268) 15.696 6.398 ( 3.114 4.547 -0.243) 5.517 6.955 ( 9.172 7.792 -1.687) 12.153 7.472 ( -7.641 -7.785 -3.930) 11.594 11.015 ( -10.184 -9.700 -0.866) 14.091 11.648 ( -22.573 -17.690 0.878) 28.692 12.350 ( -5.498 -9.691 -3.117) 11.570 13.416 ( 2.903 2.404 1.155) 3.942 15.107 ( 2.849 7.888 -4.234) 9.395 15.966 ( 0.290 -3.330 9.040) 9.638 ======================= Grid point 1002 (177/192) ======================= q-point: ( 0.27 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.524 ( 1.387 12.541 3.006) 12.971 2.722 ( 3.710 5.661 1.408) 6.913 3.347 ( 15.583 8.333 3.214) 17.960 3.485 ( 9.011 11.889 -2.515) 15.128 5.068 ( 6.329 7.541 0.465) 9.856 5.456 ( 19.780 9.592 -7.011) 23.074 6.505 ( 3.143 5.138 -0.316) 6.031 7.164 ( 6.692 4.921 -1.388) 8.421 7.395 ( 2.002 0.929 -6.437) 6.805 10.728 ( -10.679 -9.124 -0.420) 14.052 11.144 ( -16.291 -12.056 -0.315) 20.269 12.100 ( -10.183 -11.253 -1.188) 15.223 13.504 ( 3.109 3.989 0.895) 5.136 15.172 ( -0.943 3.546 -4.590) 5.876 15.942 ( 0.418 -3.651 10.163) 10.807 ======================= Grid point 1004 (178/192) ======================= q-point: ( 0.33 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.658 ( -1.855 14.056 1.496) 14.257 2.846 ( 3.795 5.127 3.342) 7.201 3.631 ( 9.351 4.001 1.525) 10.285 3.742 ( 6.131 10.565 -1.286) 12.282 5.239 ( 6.388 4.866 -2.004) 8.277 5.870 ( 17.117 5.462 -4.377) 18.493 6.607 ( 2.269 5.100 -0.328) 5.591 7.296 ( 4.052 3.092 0.072) 5.097 7.510 ( 6.284 4.202 -7.693) 10.786 10.466 ( -9.189 -6.954 -0.049) 11.523 10.841 ( -7.160 -5.980 -0.486) 9.342 11.776 ( -12.610 -11.471 0.051) 17.048 13.599 ( 2.056 5.120 0.563) 5.546 15.178 ( -0.858 1.644 -3.769) 4.200 15.896 ( -0.961 -4.242 8.564) 9.606 ======================= Grid point 1006 (179/192) ======================= q-point: ( 0.40 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.742 ( -5.128 14.410 0.454) 15.302 2.948 ( 2.083 3.882 2.861) 5.253 3.767 ( 3.539 1.049 0.712) 3.759 3.909 ( 1.985 7.867 -1.138) 8.193 5.383 ( 4.974 2.245 -1.248) 5.598 6.151 ( 11.134 -0.307 -2.390) 11.392 6.682 ( 0.484 4.401 -0.222) 4.433 7.375 ( 2.071 1.673 0.330) 2.683 7.655 ( 4.502 3.672 -4.977) 7.651 10.276 ( -5.382 -4.061 0.068) 6.742 10.759 ( 1.011 -0.994 -0.604) 1.541 11.451 ( -10.749 -9.374 0.653) 14.278 13.672 ( -0.033 5.277 0.272) 5.284 15.183 ( -0.006 0.806 -2.299) 2.437 15.833 ( -0.914 -3.856 5.063) 6.429 ======================= Grid point 1008 (180/192) ======================= q-point: ( 0.47 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.770 ( -7.820 13.544 0.000) 15.639 2.988 ( -1.189 2.059 0.000) 2.378 3.800 ( 0.272 -0.470 0.000) 0.543 3.968 ( -2.769 4.796 0.000) 5.538 5.441 ( 0.544 -0.942 -0.000) 1.087 6.249 ( 3.312 -5.737 0.000) 6.624 6.709 ( -1.839 3.185 0.000) 3.678 7.402 ( -0.140 0.242 0.000) 0.280 7.718 ( -0.572 0.991 0.000) 1.144 10.206 ( 0.363 -0.629 0.000) 0.726 10.787 ( 0.662 -1.147 0.000) 1.324 11.282 ( 1.168 -2.023 0.000) 2.336 13.700 ( -2.514 4.355 0.000) 5.028 15.189 ( -0.152 0.264 0.000) 0.305 15.803 ( 1.372 -2.377 0.000) 2.744 ======================= Grid point 1030 (181/192) ======================= q-point: ( 0.13 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.396 ( 6.278 10.873 0.000) 12.556 2.626 ( 3.266 5.657 0.000) 6.532 2.809 ( 9.725 16.843 -0.000) 19.449 3.189 ( 7.222 12.509 0.000) 14.444 4.715 ( 13.315 23.063 -0.000) 26.631 4.999 ( 4.144 7.178 0.000) 8.289 6.396 ( 2.961 5.128 0.000) 5.921 6.910 ( 6.017 10.421 0.000) 12.033 7.503 ( -6.684 -11.576 0.000) 13.367 11.056 ( -6.952 -12.041 0.000) 13.904 11.776 ( -14.869 -25.755 0.000) 29.739 12.332 ( -4.683 -8.111 0.000) 9.366 13.401 ( 1.915 3.317 0.000) 3.830 15.132 ( 5.250 9.093 0.000) 10.499 15.939 ( -1.994 -3.453 0.000) 3.988 ======================= Grid point 1032 (182/192) ======================= q-point: ( 0.20 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.608 ( 4.630 11.376 1.502) 12.374 2.770 ( 2.127 12.369 -0.861) 12.580 3.168 ( 13.924 10.699 2.403) 17.723 3.469 ( 8.431 14.307 -0.992) 16.636 5.085 ( 2.709 12.113 3.199) 12.818 5.225 ( 16.471 9.493 -5.869) 19.896 6.511 ( 3.185 6.304 -0.098) 7.064 7.108 ( 5.945 6.940 -0.719) 9.167 7.382 ( -0.193 -0.765 -2.388) 2.515 10.794 ( -8.489 -11.488 -0.208) 14.285 11.280 ( -14.921 -17.613 -0.099) 23.084 12.127 ( -6.962 -11.929 -0.639) 13.826 13.493 ( 3.408 5.153 0.450) 6.195 15.237 ( -0.547 4.238 -2.663) 5.035 15.887 ( 0.189 -4.062 4.890) 6.360 ======================= Grid point 1034 (183/192) ======================= q-point: ( 0.27 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.794 ( 4.148 9.703 1.002) 10.600 2.931 ( -2.066 18.080 0.260) 18.199 3.487 ( 12.117 5.380 2.958) 13.584 3.757 ( 6.859 14.022 -0.454) 15.617 5.211 ( 2.821 6.236 -1.540) 7.015 5.615 ( 16.748 5.587 -3.202) 17.943 6.631 ( 2.450 7.019 -0.135) 7.436 7.255 ( 4.428 3.810 -0.078) 5.842 7.456 ( 4.995 5.040 -4.948) 8.651 10.538 ( -8.037 -9.162 -0.083) 12.188 10.913 ( -9.734 -10.203 -0.327) 14.105 11.847 ( -9.766 -13.206 -0.133) 16.425 13.617 ( 3.238 6.957 0.519) 7.692 15.233 ( -2.643 2.150 -3.650) 4.993 15.847 ( 0.386 -5.398 6.735) 8.640 ======================= Grid point 1036 (184/192) ======================= q-point: ( 0.33 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.947 ( 2.872 7.515 0.664) 8.072 3.056 ( -6.418 20.580 0.312) 21.559 3.697 ( 6.676 2.865 2.877) 7.814 3.975 ( 2.546 11.842 -0.353) 12.118 5.323 ( 4.132 3.099 -2.158) 5.598 5.909 ( 13.865 -1.905 -2.157) 14.161 6.733 ( 0.702 7.028 -0.105) 7.063 7.347 ( 2.986 1.512 0.233) 3.355 7.617 ( 5.384 6.333 -4.791) 9.594 10.328 ( -6.283 -6.544 0.029) 9.072 10.741 ( -1.735 -3.548 -0.507) 3.982 11.529 ( -10.487 -12.338 0.475) 16.200 13.736 ( 1.148 7.973 0.418) 8.066 15.209 ( -1.754 1.383 -3.122) 3.839 15.790 ( 0.000 -5.921 5.637) 8.175 ======================= Grid point 1038 (185/192) ======================= q-point: ( 0.40 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.038 ( -0.229 5.145 0.371) 5.164 3.121 ( -9.887 20.361 -0.032) 22.634 3.789 ( 1.268 1.858 1.276) 2.586 4.087 ( -2.120 9.183 -0.262) 9.429 5.403 ( 2.685 -0.271 -0.844) 2.828 6.061 ( 9.136 -8.313 -0.819) 12.379 6.792 ( -1.822 6.200 -0.038) 6.462 7.392 ( 1.429 -0.283 0.079) 1.459 7.739 ( 1.292 4.510 -1.893) 5.059 10.200 ( -1.897 -3.459 0.025) 3.946 10.747 ( 2.593 -0.218 -0.449) 2.640 11.268 ( -5.055 -8.133 0.499) 9.589 13.808 ( -2.182 7.567 0.169) 7.877 15.201 ( -0.727 1.081 -1.312) 1.849 15.740 ( 1.258 -5.137 2.263) 5.752 ======================= Grid point 1062 (186/192) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.799 ( 4.781 8.280 0.000) 9.561 3.098 ( 9.962 17.255 -0.000) 19.925 3.365 ( 5.107 8.845 0.000) 10.213 3.771 ( 8.367 14.492 0.000) 16.733 5.241 ( 2.734 4.735 0.000) 5.468 5.465 ( 6.955 12.047 0.000) 13.910 6.648 ( 3.982 6.896 0.000) 7.963 7.231 ( 2.885 4.998 0.000) 5.771 7.438 ( 3.409 5.905 0.000) 6.818 10.562 ( -6.205 -10.747 0.000) 12.409 10.952 ( -7.940 -13.752 0.000) 15.879 11.863 ( -7.955 -13.779 0.000) 15.911 13.623 ( 4.255 7.369 0.000) 8.509 15.278 ( 0.033 0.058 0.000) 0.067 15.807 ( -2.183 -3.780 0.000) 4.365 ======================= Grid point 1064 (187/192) ======================= q-point: ( 0.27 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.961 ( 4.052 7.726 0.764) 8.758 3.369 ( -3.475 20.541 -4.747) 21.367 3.580 ( 11.888 5.547 5.634) 14.277 4.037 ( 5.349 12.790 0.223) 13.866 5.316 ( 1.054 3.897 -1.608) 4.346 5.674 ( 9.238 0.062 -0.630) 9.259 6.784 ( 2.615 7.697 0.021) 8.129 7.311 ( 2.336 1.527 -0.034) 2.791 7.598 ( 5.350 8.423 -1.907) 10.159 10.358 ( -5.710 -8.421 0.003) 10.174 10.744 ( -3.636 -5.803 -0.205) 6.851 11.568 ( -9.045 -13.839 0.167) 16.533 13.780 ( 3.648 8.556 0.232) 9.304 15.260 ( -1.859 0.653 -1.912) 2.746 15.730 ( -0.920 -5.818 2.900) 6.565 ======================= Grid point 1066 (188/192) ======================= q-point: ( 0.33 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.091 ( 1.620 7.156 1.174) 7.430 3.440 ( -5.016 10.835 -3.921) 12.567 3.830 ( 2.612 14.518 4.379) 15.387 4.209 ( 0.470 10.546 0.369) 10.563 5.362 ( 1.429 0.730 -1.936) 2.514 5.791 ( 9.505 -9.392 -0.371) 13.368 6.888 ( -0.243 7.864 0.071) 7.868 7.349 ( 2.046 -1.319 -0.124) 2.438 7.763 ( 3.107 7.428 -1.671) 8.223 10.199 ( -3.381 -5.970 0.008) 6.861 10.706 ( 1.820 0.210 -0.412) 1.877 11.281 ( -7.569 -11.739 0.457) 13.975 13.909 ( 0.616 8.397 0.250) 8.423 15.239 ( -1.681 1.792 -1.985) 3.159 15.660 ( 0.531 -6.659 2.772) 7.232 ======================= Grid point 1068 (189/192) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.146 ( -3.069 5.316 0.000) 6.139 3.446 ( -4.372 7.572 0.000) 8.743 3.931 ( -8.333 14.434 0.000) 16.667 4.267 ( -4.576 7.926 0.000) 9.153 5.379 ( 0.955 -1.654 -0.000) 1.910 5.826 ( 8.061 -13.963 0.000) 16.123 6.927 ( -3.858 6.683 0.000) 7.717 7.360 ( 1.593 -2.758 0.000) 3.185 7.832 ( -2.443 4.232 0.000) 4.887 10.135 ( 1.578 -2.733 0.000) 3.156 10.748 ( -0.106 0.184 0.000) 0.213 11.128 ( 3.058 -5.296 0.000) 6.116 13.959 ( -3.787 6.559 0.000) 7.574 15.235 ( -1.368 2.369 0.000) 2.736 15.628 ( 3.295 -5.708 0.000) 6.591 ======================= Grid point 1096 (190/192) ======================= q-point: ( 0.27 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.115 ( 4.160 7.205 0.000) 8.319 3.521 ( -0.380 -0.658 0.000) 0.760 3.915 ( 12.211 21.150 0.000) 24.421 4.263 ( 5.132 8.889 0.000) 10.264 5.367 ( 0.596 1.032 0.000) 1.192 5.626 ( -2.424 -4.198 -0.000) 4.847 6.936 ( 3.957 6.853 0.000) 7.914 7.318 ( -0.380 -0.658 0.000) 0.759 7.774 ( 4.644 8.044 0.000) 9.288 10.198 ( -3.989 -6.909 0.000) 7.978 10.691 ( 0.361 0.626 0.000) 0.723 11.289 ( -7.581 -13.131 0.000) 15.162 13.947 ( 4.204 7.281 0.000) 8.407 15.271 ( 0.443 0.767 0.000) 0.885 15.613 ( -3.145 -5.448 0.000) 6.291 ======================= Grid point 1098 (191/192) ======================= q-point: ( 0.33 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.239 ( 0.596 7.228 0.434) 7.266 3.481 ( -0.713 -3.111 -0.814) 3.294 4.260 ( -1.064 22.199 0.299) 22.227 4.388 ( -0.075 6.474 0.706) 6.512 5.360 ( -1.011 -0.569 -1.227) 1.689 5.544 ( 4.926 -13.601 0.561) 14.476 7.047 ( -0.472 7.547 0.057) 7.562 7.294 ( 0.965 -3.991 -0.079) 4.107 7.897 ( 0.906 5.065 -0.224) 5.151 10.095 ( -0.962 -3.869 -0.002) 3.987 10.751 ( 2.287 4.186 -0.155) 4.772 11.056 ( -3.777 -10.122 0.167) 10.805 14.056 ( 0.206 5.431 0.055) 5.435 15.293 ( -0.925 3.637 -0.644) 3.807 15.521 ( 0.544 -6.765 0.732) 6.826 ======================= Grid point 1128 (192/192) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 5.20e-05 5.20e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.379 ( -2.782 -5.565 0.000) 6.222 3.379 ( 2.782 5.565 0.000) 6.222 4.457 ( -0.000 -0.000 0.000) 0.000 4.544 ( 0.000 -0.000 -0.000) 0.000 5.353 ( -0.319 -0.638 0.000) 0.713 5.353 ( 0.319 0.638 0.000) 0.713 7.189 ( -2.759 -5.517 0.000) 6.169 7.189 ( 2.759 5.517 0.000) 6.169 7.951 ( -0.000 -0.000 0.000) 0.000 10.053 ( -0.000 -0.000 0.000) 0.000 10.873 ( -3.383 -6.766 0.000) 7.565 10.873 ( 3.383 6.766 0.000) 7.565 14.114 ( -0.000 -0.000 0.000) 0.000 15.390 ( -2.585 -5.171 0.000) 5.781 15.390 ( 2.585 5.171 0.000) 5.781 =================== 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 3/27000 10.0 3718.612 3718.612 3530.369 -0.000 -0.000 0.000 3/27000 20.0 1264.193 1264.193 1318.765 0.000 -0.000 0.000 3/27000 30.0 582.966 582.966 528.753 0.000 -0.000 0.000 3/27000 40.0 334.675 334.675 271.007 0.000 -0.000 0.000 3/27000 50.0 222.136 222.136 163.941 0.000 -0.000 0.000 3/27000 60.0 161.904 161.904 111.810 -0.000 -0.000 0.000 3/27000 70.0 125.454 125.454 82.868 -0.000 -0.000 0.000 3/27000 80.0 101.330 101.330 65.025 -0.000 -0.000 0.000 3/27000 90.0 84.317 84.317 53.116 -0.000 -0.000 0.000 3/27000 100.0 71.766 71.766 44.684 -0.000 -0.000 0.000 3/27000 110.0 62.196 62.196 38.445 -0.000 -0.000 0.000 3/27000 120.0 54.710 54.710 33.666 -0.000 -0.000 0.000 3/27000 130.0 48.731 48.731 29.906 -0.000 -0.000 0.000 3/27000 140.0 43.871 43.871 26.880 -0.000 -0.000 0.000 3/27000 150.0 39.858 39.858 24.400 -0.000 -0.000 0.000 3/27000 160.0 36.499 36.499 22.334 -0.000 -0.000 0.000 3/27000 170.0 33.654 33.654 20.590 -0.000 -0.000 0.000 3/27000 180.0 31.217 31.217 19.099 -0.000 -0.000 0.000 3/27000 190.0 29.110 29.110 17.812 -0.000 -0.000 0.000 3/27000 200.0 27.271 27.271 16.689 -0.000 -0.000 0.000 3/27000 210.0 25.653 25.653 15.702 -0.000 -0.000 0.000 3/27000 220.0 24.219 24.219 14.827 -0.000 -0.000 0.000 3/27000 230.0 22.941 22.941 14.048 -0.000 -0.000 0.000 3/27000 240.0 21.794 21.794 13.348 -0.000 -0.000 0.000 3/27000 250.0 20.759 20.759 12.716 -0.000 -0.000 0.000 3/27000 260.0 19.820 19.820 12.143 -0.000 -0.000 0.000 3/27000 270.0 18.965 18.965 11.621 -0.000 -0.000 0.000 3/27000 280.0 18.183 18.183 11.144 -0.000 -0.000 0.000 3/27000 290.0 17.465 17.465 10.705 -0.000 -0.000 0.000 3/27000 300.0 16.803 16.803 10.301 -0.000 -0.000 0.000 3/27000 310.0 16.191 16.191 9.927 -0.000 -0.000 0.000 3/27000 320.0 15.624 15.624 9.580 -0.000 -0.000 0.000 3/27000 330.0 15.096 15.096 9.257 -0.000 -0.000 0.000 3/27000 340.0 14.603 14.603 8.956 -0.000 -0.000 0.000 3/27000 350.0 14.143 14.143 8.674 -0.000 -0.000 0.000 3/27000 360.0 13.712 13.712 8.410 -0.000 -0.000 0.000 3/27000 370.0 13.307 13.307 8.162 -0.000 -0.000 0.000 3/27000 380.0 12.926 12.926 7.929 -0.000 -0.000 0.000 3/27000 390.0 12.567 12.567 7.709 -0.000 -0.000 0.000 3/27000 400.0 12.227 12.227 7.501 -0.000 -0.000 0.000 3/27000 410.0 11.906 11.906 7.305 -0.000 -0.000 0.000 3/27000 420.0 11.602 11.602 7.118 -0.000 -0.000 0.000 3/27000 430.0 11.314 11.314 6.942 -0.000 -0.000 0.000 3/27000 440.0 11.040 11.040 6.774 -0.000 -0.000 0.000 3/27000 450.0 10.779 10.779 6.614 -0.000 -0.000 0.000 3/27000 460.0 10.530 10.530 6.462 -0.000 -0.000 0.000 3/27000 470.0 10.293 10.293 6.316 -0.000 -0.000 0.000 3/27000 480.0 10.067 10.067 6.178 -0.000 -0.000 0.000 3/27000 490.0 9.851 9.851 6.045 -0.000 -0.000 0.000 3/27000 500.0 9.644 9.644 5.918 -0.000 -0.000 0.000 3/27000 510.0 9.445 9.445 5.796 -0.000 -0.000 0.000 3/27000 520.0 9.255 9.255 5.680 -0.000 -0.000 0.000 3/27000 530.0 9.073 9.073 5.568 -0.000 -0.000 0.000 3/27000 540.0 8.897 8.897 5.460 -0.000 -0.000 0.000 3/27000 550.0 8.729 8.729 5.357 -0.000 -0.000 0.000 3/27000 560.0 8.566 8.566 5.257 -0.000 -0.000 0.000 3/27000 570.0 8.410 8.410 5.162 -0.000 -0.000 0.000 3/27000 580.0 8.260 8.260 5.069 -0.000 -0.000 0.000 3/27000 590.0 8.115 8.115 4.980 -0.000 -0.000 0.000 3/27000 600.0 7.975 7.975 4.894 -0.000 -0.000 0.000 3/27000 610.0 7.840 7.840 4.811 -0.000 -0.000 0.000 3/27000 620.0 7.709 7.709 4.731 -0.000 -0.000 0.000 3/27000 630.0 7.583 7.583 4.654 -0.000 -0.000 0.000 3/27000 640.0 7.461 7.461 4.579 -0.000 -0.000 0.000 3/27000 650.0 7.343 7.343 4.507 -0.000 -0.000 0.000 3/27000 660.0 7.228 7.228 4.436 -0.000 -0.000 0.000 3/27000 670.0 7.117 7.117 4.368 -0.000 -0.000 0.000 3/27000 680.0 7.010 7.010 4.302 -0.000 -0.000 0.000 3/27000 690.0 6.906 6.906 4.238 -0.000 -0.000 0.000 3/27000 700.0 6.804 6.804 4.176 -0.000 -0.000 0.000 3/27000 710.0 6.706 6.706 4.116 -0.000 -0.000 0.000 3/27000 720.0 6.611 6.611 4.058 -0.000 -0.000 0.000 3/27000 730.0 6.518 6.518 4.001 -0.000 -0.000 0.000 3/27000 740.0 6.428 6.428 3.945 -0.000 -0.000 0.000 3/27000 750.0 6.341 6.341 3.892 -0.000 -0.000 0.000 3/27000 760.0 6.255 6.255 3.839 -0.000 -0.000 0.000 3/27000 770.0 6.173 6.173 3.788 -0.000 -0.000 0.000 3/27000 780.0 6.092 6.092 3.739 -0.000 -0.000 0.000 3/27000 790.0 6.013 6.013 3.691 -0.000 -0.000 0.000 3/27000 800.0 5.937 5.937 3.644 -0.000 -0.000 0.000 3/27000 810.0 5.862 5.862 3.598 -0.000 -0.000 0.000 3/27000 820.0 5.789 5.789 3.553 -0.000 -0.000 0.000 3/27000 830.0 5.718 5.718 3.510 -0.000 -0.000 0.000 3/27000 840.0 5.649 5.649 3.467 -0.000 -0.000 0.000 3/27000 850.0 5.582 5.582 3.426 -0.000 -0.000 0.000 3/27000 860.0 5.516 5.516 3.385 -0.000 -0.000 0.000 3/27000 870.0 5.451 5.451 3.346 -0.000 -0.000 0.000 3/27000 880.0 5.388 5.388 3.307 -0.000 -0.000 0.000 3/27000 890.0 5.327 5.327 3.269 -0.000 -0.000 0.000 3/27000 900.0 5.267 5.267 3.233 -0.000 -0.000 0.000 3/27000 910.0 5.208 5.208 3.197 -0.000 -0.000 0.000 3/27000 920.0 5.151 5.151 3.161 -0.000 -0.000 0.000 3/27000 930.0 5.095 5.095 3.127 -0.000 -0.000 0.000 3/27000 940.0 5.040 5.040 3.093 -0.000 -0.000 0.000 3/27000 950.0 4.986 4.986 3.060 -0.000 -0.000 0.000 3/27000 960.0 4.933 4.933 3.028 -0.000 -0.000 0.000 3/27000 970.0 4.882 4.882 2.996 -0.000 -0.000 0.000 3/27000 980.0 4.832 4.832 2.965 -0.000 -0.000 0.000 3/27000 990.0 4.782 4.782 2.935 -0.000 -0.000 0.000 3/27000 1000.0 4.734 4.734 2.905 -0.000 -0.000 0.000 3/27000 Thermal conductivity related properties were written into "kappa-m15158.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:09:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|