----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 21:02:19]------------------------- 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 3.527215030994395 0.000000000000000 0.000000000000000 b -1.763607515497198 3.054657821451463 0.000000000000000 c 0.000000000000000 0.000000000000000 6.037204760000000 Atomic positions (fractional): *1 N 0.33333333333333 0.66666666666667 0.23607430086785 14.007 2 N 0.66666666666667 0.33333333333333 0.76392569913215 14.007 *3 Mg 0.33333333333333 0.66666666666667 0.85832546955653 24.305 4 Mg 0.66666666666667 0.33333333333333 0.14167453044347 24.305 *5 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.527215030994395 0.000000000000000 0.000000000000000 b -1.763607515497198 3.054657821451463 0.000000000000000 c 0.000000000000000 0.000000000000000 6.037204760000000 Atomic positions (fractional): *1 N 0.33333333333333 0.66666666666667 0.23607430086785 14.007 > 1 2 N 0.66666666666667 0.33333333333333 0.76392569913215 14.007 > 2 *3 Mg 0.33333333333333 0.66666666666667 0.85832546955653 24.305 > 3 4 Mg 0.66666666666667 0.33333333333333 0.14167453044347 24.305 > 4 *5 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.581645092983186 0.000000000000000 0.000000000000000 b -5.290822546491594 9.163973464354388 0.000000000000000 c 0.000000000000000 0.000000000000000 12.074409520000000 Atomic positions (fractional): *1 N 0.11111111111111 0.22222222222222 0.11803715043392 14.007 > 1 2 N 0.44444444444444 0.22222222222222 0.11803715043392 14.007 > 1 3 N 0.77777777777778 0.22222222222222 0.11803715043392 14.007 > 1 4 N 0.11111111111111 0.55555555555556 0.11803715043392 14.007 > 1 5 N 0.44444444444444 0.55555555555556 0.11803715043392 14.007 > 1 6 N 0.77777777777778 0.55555555555556 0.11803715043392 14.007 > 1 7 N 0.11111111111111 0.88888888888889 0.11803715043392 14.007 > 1 8 N 0.44444444444444 0.88888888888889 0.11803715043392 14.007 > 1 9 N 0.77777777777778 0.88888888888889 0.11803715043392 14.007 > 1 10 N 0.11111111111111 0.22222222222222 0.61803715043392 14.007 > 1 11 N 0.44444444444444 0.22222222222222 0.61803715043392 14.007 > 1 12 N 0.77777777777778 0.22222222222222 0.61803715043392 14.007 > 1 13 N 0.11111111111111 0.55555555555556 0.61803715043392 14.007 > 1 14 N 0.44444444444444 0.55555555555556 0.61803715043392 14.007 > 1 15 N 0.77777777777778 0.55555555555556 0.61803715043392 14.007 > 1 16 N 0.11111111111111 0.88888888888889 0.61803715043392 14.007 > 1 17 N 0.44444444444444 0.88888888888889 0.61803715043392 14.007 > 1 18 N 0.77777777777778 0.88888888888889 0.61803715043392 14.007 > 1 19 N 0.22222222222222 0.11111111111111 0.38196284956608 14.007 > 2 20 N 0.55555555555556 0.11111111111111 0.38196284956608 14.007 > 2 21 N 0.88888888888889 0.11111111111111 0.38196284956608 14.007 > 2 22 N 0.22222222222222 0.44444444444444 0.38196284956608 14.007 > 2 23 N 0.55555555555556 0.44444444444444 0.38196284956608 14.007 > 2 24 N 0.88888888888889 0.44444444444444 0.38196284956608 14.007 > 2 25 N 0.22222222222222 0.77777777777778 0.38196284956608 14.007 > 2 26 N 0.55555555555556 0.77777777777778 0.38196284956608 14.007 > 2 27 N 0.88888888888889 0.77777777777778 0.38196284956608 14.007 > 2 28 N 0.22222222222222 0.11111111111111 0.88196284956608 14.007 > 2 29 N 0.55555555555556 0.11111111111111 0.88196284956608 14.007 > 2 30 N 0.88888888888889 0.11111111111111 0.88196284956608 14.007 > 2 31 N 0.22222222222222 0.44444444444444 0.88196284956608 14.007 > 2 32 N 0.55555555555556 0.44444444444444 0.88196284956608 14.007 > 2 33 N 0.88888888888889 0.44444444444444 0.88196284956608 14.007 > 2 34 N 0.22222222222222 0.77777777777778 0.88196284956608 14.007 > 2 35 N 0.55555555555556 0.77777777777778 0.88196284956608 14.007 > 2 36 N 0.88888888888889 0.77777777777778 0.88196284956608 14.007 > 2 *37 Mg 0.11111111111111 0.22222222222222 0.42916273477827 24.305 > 3 38 Mg 0.44444444444444 0.22222222222222 0.42916273477827 24.305 > 3 39 Mg 0.77777777777778 0.22222222222222 0.42916273477827 24.305 > 3 40 Mg 0.11111111111111 0.55555555555556 0.42916273477827 24.305 > 3 41 Mg 0.44444444444444 0.55555555555556 0.42916273477827 24.305 > 3 42 Mg 0.77777777777778 0.55555555555556 0.42916273477827 24.305 > 3 43 Mg 0.11111111111111 0.88888888888889 0.42916273477827 24.305 > 3 44 Mg 0.44444444444444 0.88888888888889 0.42916273477827 24.305 > 3 45 Mg 0.77777777777778 0.88888888888889 0.42916273477827 24.305 > 3 46 Mg 0.11111111111111 0.22222222222222 0.92916273477827 24.305 > 3 47 Mg 0.44444444444444 0.22222222222222 0.92916273477827 24.305 > 3 48 Mg 0.77777777777778 0.22222222222222 0.92916273477827 24.305 > 3 49 Mg 0.11111111111111 0.55555555555556 0.92916273477827 24.305 > 3 50 Mg 0.44444444444444 0.55555555555556 0.92916273477827 24.305 > 3 51 Mg 0.77777777777778 0.55555555555556 0.92916273477827 24.305 > 3 52 Mg 0.11111111111111 0.88888888888889 0.92916273477827 24.305 > 3 53 Mg 0.44444444444444 0.88888888888889 0.92916273477827 24.305 > 3 54 Mg 0.77777777777778 0.88888888888889 0.92916273477827 24.305 > 3 55 Mg 0.22222222222222 0.11111111111111 0.07083726522173 24.305 > 4 56 Mg 0.55555555555556 0.11111111111111 0.07083726522173 24.305 > 4 57 Mg 0.88888888888889 0.11111111111111 0.07083726522173 24.305 > 4 58 Mg 0.22222222222222 0.44444444444444 0.07083726522173 24.305 > 4 59 Mg 0.55555555555556 0.44444444444444 0.07083726522173 24.305 > 4 60 Mg 0.88888888888889 0.44444444444444 0.07083726522173 24.305 > 4 61 Mg 0.22222222222222 0.77777777777778 0.07083726522173 24.305 > 4 62 Mg 0.55555555555556 0.77777777777778 0.07083726522173 24.305 > 4 63 Mg 0.88888888888889 0.77777777777778 0.07083726522173 24.305 > 4 64 Mg 0.22222222222222 0.11111111111111 0.57083726522173 24.305 > 4 65 Mg 0.55555555555556 0.11111111111111 0.57083726522173 24.305 > 4 66 Mg 0.88888888888889 0.11111111111111 0.57083726522173 24.305 > 4 67 Mg 0.22222222222222 0.44444444444444 0.57083726522173 24.305 > 4 68 Mg 0.55555555555556 0.44444444444444 0.57083726522173 24.305 > 4 69 Mg 0.88888888888889 0.44444444444444 0.57083726522173 24.305 > 4 70 Mg 0.22222222222222 0.77777777777778 0.57083726522173 24.305 > 4 71 Mg 0.55555555555556 0.77777777777778 0.57083726522173 24.305 > 4 72 Mg 0.88888888888889 0.77777777777778 0.57083726522173 24.305 > 4 *73 Ca 0.00000000000000 0.00000000000000 0.25000000000000 40.078 > 5 74 Ca 0.33333333333333 0.00000000000000 0.25000000000000 40.078 > 5 75 Ca 0.66666666666667 0.00000000000000 0.25000000000000 40.078 > 5 76 Ca 0.00000000000000 0.33333333333333 0.25000000000000 40.078 > 5 77 Ca 0.33333333333333 0.33333333333333 0.25000000000000 40.078 > 5 78 Ca 0.66666666666667 0.33333333333333 0.25000000000000 40.078 > 5 79 Ca 0.00000000000000 0.66666666666667 0.25000000000000 40.078 > 5 80 Ca 0.33333333333333 0.66666666666667 0.25000000000000 40.078 > 5 81 Ca 0.66666666666667 0.66666666666667 0.25000000000000 40.078 > 5 82 Ca 0.00000000000000 0.00000000000000 0.75000000000000 40.078 > 5 83 Ca 0.33333333333333 0.00000000000000 0.75000000000000 40.078 > 5 84 Ca 0.66666666666667 0.00000000000000 0.75000000000000 40.078 > 5 85 Ca 0.00000000000000 0.33333333333333 0.75000000000000 40.078 > 5 86 Ca 0.33333333333333 0.33333333333333 0.75000000000000 40.078 > 5 87 Ca 0.66666666666667 0.33333333333333 0.75000000000000 40.078 > 5 88 Ca 0.00000000000000 0.66666666666667 0.75000000000000 40.078 > 5 89 Ca 0.33333333333333 0.66666666666667 0.75000000000000 40.078 > 5 90 Ca 0.66666666666667 0.66666666666667 0.75000000000000 40.078 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.7630427 -0.0000000 0.0000000 0.0000000 5.7630427 0.0000000 0.0000000 0.0000000 6.3302122 -------------------------- Born effective charges -------------------------- 1 N -2.8028582 0.0000000 0.0000000 0.0000000 -2.8028582 0.0000000 0.0000000 0.0000000 -2.9854535 2 N -2.8028582 0.0000000 0.0000000 0.0000000 -2.8028582 0.0000000 0.0000000 0.0000000 -2.9854535 3 Mg 1.6749507 -0.0000000 0.0000000 0.0000000 1.6749507 0.0000000 0.0000000 0.0000000 1.8120617 4 Mg 1.6749507 -0.0000000 0.0000000 0.0000000 1.6749507 0.0000000 0.0000000 0.0000000 1.8120617 5 Ca 2.2558148 -0.0000000 0.0000000 0.0000000 2.2558148 0.0000000 0.0000000 0.0000000 2.3467835 ---------------------------------------------------------------------------- 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: 0.103 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.110 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 270/270 Permutation basis: 2400/2400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 224 Number of blocks in projector: 224 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (224, 218), data: False |-- (56, 53), data: True |-- (66, 66), data: True |-- (102, 99), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 21:02:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:02:22]------------------------- 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 3.527215030994395 0.000000000000000 0.000000000000000 b -1.763607515497198 3.054657821451463 0.000000000000000 c 0.000000000000000 0.000000000000000 6.037204760000000 Atomic positions (fractional): 1 N 0.33333333333333 0.66666666666667 0.23607430086785 14.007 2 N 0.66666666666667 0.33333333333333 0.76392569913215 14.007 3 Mg 0.33333333333333 0.66666666666667 0.85832546955653 24.305 4 Mg 0.66666666666667 0.33333333333333 0.14167453044347 24.305 5 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.581645092983186 0.000000000000000 0.000000000000000 b -5.290822546491594 9.163973464354388 0.000000000000000 c 0.000000000000000 0.000000000000000 12.074409520000000 Atomic positions (fractional): 1 N 0.11111111111111 0.22222222222222 0.11803715043392 14.007 > 1 2 N 0.44444444444444 0.22222222222222 0.11803715043392 14.007 > 1 3 N 0.77777777777778 0.22222222222222 0.11803715043392 14.007 > 1 4 N 0.11111111111111 0.55555555555556 0.11803715043392 14.007 > 1 5 N 0.44444444444444 0.55555555555556 0.11803715043392 14.007 > 1 6 N 0.77777777777778 0.55555555555556 0.11803715043392 14.007 > 1 7 N 0.11111111111111 0.88888888888889 0.11803715043392 14.007 > 1 8 N 0.44444444444444 0.88888888888889 0.11803715043392 14.007 > 1 9 N 0.77777777777778 0.88888888888889 0.11803715043392 14.007 > 1 10 N 0.11111111111111 0.22222222222222 0.61803715043392 14.007 > 1 11 N 0.44444444444444 0.22222222222222 0.61803715043392 14.007 > 1 12 N 0.77777777777778 0.22222222222222 0.61803715043392 14.007 > 1 13 N 0.11111111111111 0.55555555555556 0.61803715043392 14.007 > 1 14 N 0.44444444444444 0.55555555555556 0.61803715043392 14.007 > 1 15 N 0.77777777777778 0.55555555555556 0.61803715043392 14.007 > 1 16 N 0.11111111111111 0.88888888888889 0.61803715043392 14.007 > 1 17 N 0.44444444444444 0.88888888888889 0.61803715043392 14.007 > 1 18 N 0.77777777777778 0.88888888888889 0.61803715043392 14.007 > 1 19 N 0.22222222222222 0.11111111111111 0.38196284956608 14.007 > 19 20 N 0.55555555555556 0.11111111111111 0.38196284956608 14.007 > 19 21 N 0.88888888888889 0.11111111111111 0.38196284956608 14.007 > 19 22 N 0.22222222222222 0.44444444444444 0.38196284956608 14.007 > 19 23 N 0.55555555555556 0.44444444444444 0.38196284956608 14.007 > 19 24 N 0.88888888888889 0.44444444444444 0.38196284956608 14.007 > 19 25 N 0.22222222222222 0.77777777777778 0.38196284956608 14.007 > 19 26 N 0.55555555555556 0.77777777777778 0.38196284956608 14.007 > 19 27 N 0.88888888888889 0.77777777777778 0.38196284956608 14.007 > 19 28 N 0.22222222222222 0.11111111111111 0.88196284956608 14.007 > 19 29 N 0.55555555555556 0.11111111111111 0.88196284956608 14.007 > 19 30 N 0.88888888888889 0.11111111111111 0.88196284956608 14.007 > 19 31 N 0.22222222222222 0.44444444444444 0.88196284956608 14.007 > 19 32 N 0.55555555555556 0.44444444444444 0.88196284956608 14.007 > 19 33 N 0.88888888888889 0.44444444444444 0.88196284956608 14.007 > 19 34 N 0.22222222222222 0.77777777777778 0.88196284956608 14.007 > 19 35 N 0.55555555555556 0.77777777777778 0.88196284956608 14.007 > 19 36 N 0.88888888888889 0.77777777777778 0.88196284956608 14.007 > 19 37 Mg 0.11111111111111 0.22222222222222 0.42916273477827 24.305 > 37 38 Mg 0.44444444444444 0.22222222222222 0.42916273477827 24.305 > 37 39 Mg 0.77777777777778 0.22222222222222 0.42916273477827 24.305 > 37 40 Mg 0.11111111111111 0.55555555555556 0.42916273477827 24.305 > 37 41 Mg 0.44444444444444 0.55555555555556 0.42916273477827 24.305 > 37 42 Mg 0.77777777777778 0.55555555555556 0.42916273477827 24.305 > 37 43 Mg 0.11111111111111 0.88888888888889 0.42916273477827 24.305 > 37 44 Mg 0.44444444444444 0.88888888888889 0.42916273477827 24.305 > 37 45 Mg 0.77777777777778 0.88888888888889 0.42916273477827 24.305 > 37 46 Mg 0.11111111111111 0.22222222222222 0.92916273477827 24.305 > 37 47 Mg 0.44444444444444 0.22222222222222 0.92916273477827 24.305 > 37 48 Mg 0.77777777777778 0.22222222222222 0.92916273477827 24.305 > 37 49 Mg 0.11111111111111 0.55555555555556 0.92916273477827 24.305 > 37 50 Mg 0.44444444444444 0.55555555555556 0.92916273477827 24.305 > 37 51 Mg 0.77777777777778 0.55555555555556 0.92916273477827 24.305 > 37 52 Mg 0.11111111111111 0.88888888888889 0.92916273477827 24.305 > 37 53 Mg 0.44444444444444 0.88888888888889 0.92916273477827 24.305 > 37 54 Mg 0.77777777777778 0.88888888888889 0.92916273477827 24.305 > 37 55 Mg 0.22222222222222 0.11111111111111 0.07083726522173 24.305 > 55 56 Mg 0.55555555555556 0.11111111111111 0.07083726522173 24.305 > 55 57 Mg 0.88888888888889 0.11111111111111 0.07083726522173 24.305 > 55 58 Mg 0.22222222222222 0.44444444444444 0.07083726522173 24.305 > 55 59 Mg 0.55555555555556 0.44444444444444 0.07083726522173 24.305 > 55 60 Mg 0.88888888888889 0.44444444444444 0.07083726522173 24.305 > 55 61 Mg 0.22222222222222 0.77777777777778 0.07083726522173 24.305 > 55 62 Mg 0.55555555555556 0.77777777777778 0.07083726522173 24.305 > 55 63 Mg 0.88888888888889 0.77777777777778 0.07083726522173 24.305 > 55 64 Mg 0.22222222222222 0.11111111111111 0.57083726522173 24.305 > 55 65 Mg 0.55555555555556 0.11111111111111 0.57083726522173 24.305 > 55 66 Mg 0.88888888888889 0.11111111111111 0.57083726522173 24.305 > 55 67 Mg 0.22222222222222 0.44444444444444 0.57083726522173 24.305 > 55 68 Mg 0.55555555555556 0.44444444444444 0.57083726522173 24.305 > 55 69 Mg 0.88888888888889 0.44444444444444 0.57083726522173 24.305 > 55 70 Mg 0.22222222222222 0.77777777777778 0.57083726522173 24.305 > 55 71 Mg 0.55555555555556 0.77777777777778 0.57083726522173 24.305 > 55 72 Mg 0.88888888888889 0.77777777777778 0.57083726522173 24.305 > 55 73 Ca 0.00000000000000 0.00000000000000 0.25000000000000 40.078 > 73 74 Ca 0.33333333333333 0.00000000000000 0.25000000000000 40.078 > 73 75 Ca 0.66666666666667 0.00000000000000 0.25000000000000 40.078 > 73 76 Ca 0.00000000000000 0.33333333333333 0.25000000000000 40.078 > 73 77 Ca 0.33333333333333 0.33333333333333 0.25000000000000 40.078 > 73 78 Ca 0.66666666666667 0.33333333333333 0.25000000000000 40.078 > 73 79 Ca 0.00000000000000 0.66666666666667 0.25000000000000 40.078 > 73 80 Ca 0.33333333333333 0.66666666666667 0.25000000000000 40.078 > 73 81 Ca 0.66666666666667 0.66666666666667 0.25000000000000 40.078 > 73 82 Ca 0.00000000000000 0.00000000000000 0.75000000000000 40.078 > 73 83 Ca 0.33333333333333 0.00000000000000 0.75000000000000 40.078 > 73 84 Ca 0.66666666666667 0.00000000000000 0.75000000000000 40.078 > 73 85 Ca 0.00000000000000 0.33333333333333 0.75000000000000 40.078 > 73 86 Ca 0.33333333333333 0.33333333333333 0.75000000000000 40.078 > 73 87 Ca 0.66666666666667 0.33333333333333 0.75000000000000 40.078 > 73 88 Ca 0.00000000000000 0.66666666666667 0.75000000000000 40.078 > 73 89 Ca 0.33333333333333 0.66666666666667 0.75000000000000 40.078 > 73 90 Ca 0.66666666666667 0.66666666666667 0.75000000000000 40.078 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.7630427 -0.0000000 0.0000000 0.0000000 5.7630427 0.0000000 0.0000000 0.0000000 6.3302122 -------------------------- Born effective charges -------------------------- 1 N -2.8028582 0.0000000 0.0000000 0.0000000 -2.8028582 0.0000000 0.0000000 0.0000000 -2.9854535 2 N -2.8028582 0.0000000 0.0000000 0.0000000 -2.8028582 0.0000000 0.0000000 0.0000000 -2.9854535 3 Mg 1.6749507 -0.0000000 0.0000000 0.0000000 1.6749507 0.0000000 0.0000000 0.0000000 1.8120617 4 Mg 1.6749507 -0.0000000 0.0000000 0.0000000 1.6749507 0.0000000 0.0000000 0.0000000 1.8120617 5 Ca 2.2558148 -0.0000000 0.0000000 0.0000000 2.2558148 0.0000000 0.0000000 0.0000000 2.3467835 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 21:02:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:02:27]------------------------- 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 3.527215030994395 0.000000000000000 0.000000000000000 b -1.763607515497198 3.054657821451463 0.000000000000000 c 0.000000000000000 0.000000000000000 6.037204760000000 Atomic positions (fractional): 1 N 0.33333333333333 0.66666666666667 0.23607430086785 14.007 2 N 0.66666666666667 0.33333333333333 0.76392569913215 14.007 3 Mg 0.33333333333333 0.66666666666667 0.85832546955653 24.305 4 Mg 0.66666666666667 0.33333333333333 0.14167453044347 24.305 5 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.581645092983186 0.000000000000000 0.000000000000000 b -5.290822546491594 9.163973464354388 0.000000000000000 c 0.000000000000000 0.000000000000000 12.074409520000000 Atomic positions (fractional): 1 N 0.11111111111111 0.22222222222222 0.11803715043392 14.007 > 1 2 N 0.44444444444444 0.22222222222222 0.11803715043392 14.007 > 1 3 N 0.77777777777778 0.22222222222222 0.11803715043392 14.007 > 1 4 N 0.11111111111111 0.55555555555556 0.11803715043392 14.007 > 1 5 N 0.44444444444444 0.55555555555556 0.11803715043392 14.007 > 1 6 N 0.77777777777778 0.55555555555556 0.11803715043392 14.007 > 1 7 N 0.11111111111111 0.88888888888889 0.11803715043392 14.007 > 1 8 N 0.44444444444444 0.88888888888889 0.11803715043392 14.007 > 1 9 N 0.77777777777778 0.88888888888889 0.11803715043392 14.007 > 1 10 N 0.11111111111111 0.22222222222222 0.61803715043392 14.007 > 1 11 N 0.44444444444444 0.22222222222222 0.61803715043392 14.007 > 1 12 N 0.77777777777778 0.22222222222222 0.61803715043392 14.007 > 1 13 N 0.11111111111111 0.55555555555556 0.61803715043392 14.007 > 1 14 N 0.44444444444444 0.55555555555556 0.61803715043392 14.007 > 1 15 N 0.77777777777778 0.55555555555556 0.61803715043392 14.007 > 1 16 N 0.11111111111111 0.88888888888889 0.61803715043392 14.007 > 1 17 N 0.44444444444444 0.88888888888889 0.61803715043392 14.007 > 1 18 N 0.77777777777778 0.88888888888889 0.61803715043392 14.007 > 1 19 N 0.22222222222222 0.11111111111111 0.38196284956608 14.007 > 19 20 N 0.55555555555556 0.11111111111111 0.38196284956608 14.007 > 19 21 N 0.88888888888889 0.11111111111111 0.38196284956608 14.007 > 19 22 N 0.22222222222222 0.44444444444444 0.38196284956608 14.007 > 19 23 N 0.55555555555556 0.44444444444444 0.38196284956608 14.007 > 19 24 N 0.88888888888889 0.44444444444444 0.38196284956608 14.007 > 19 25 N 0.22222222222222 0.77777777777778 0.38196284956608 14.007 > 19 26 N 0.55555555555556 0.77777777777778 0.38196284956608 14.007 > 19 27 N 0.88888888888889 0.77777777777778 0.38196284956608 14.007 > 19 28 N 0.22222222222222 0.11111111111111 0.88196284956608 14.007 > 19 29 N 0.55555555555556 0.11111111111111 0.88196284956608 14.007 > 19 30 N 0.88888888888889 0.11111111111111 0.88196284956608 14.007 > 19 31 N 0.22222222222222 0.44444444444444 0.88196284956608 14.007 > 19 32 N 0.55555555555556 0.44444444444444 0.88196284956608 14.007 > 19 33 N 0.88888888888889 0.44444444444444 0.88196284956608 14.007 > 19 34 N 0.22222222222222 0.77777777777778 0.88196284956608 14.007 > 19 35 N 0.55555555555556 0.77777777777778 0.88196284956608 14.007 > 19 36 N 0.88888888888889 0.77777777777778 0.88196284956608 14.007 > 19 37 Mg 0.11111111111111 0.22222222222222 0.42916273477827 24.305 > 37 38 Mg 0.44444444444444 0.22222222222222 0.42916273477827 24.305 > 37 39 Mg 0.77777777777778 0.22222222222222 0.42916273477827 24.305 > 37 40 Mg 0.11111111111111 0.55555555555556 0.42916273477827 24.305 > 37 41 Mg 0.44444444444444 0.55555555555556 0.42916273477827 24.305 > 37 42 Mg 0.77777777777778 0.55555555555556 0.42916273477827 24.305 > 37 43 Mg 0.11111111111111 0.88888888888889 0.42916273477827 24.305 > 37 44 Mg 0.44444444444444 0.88888888888889 0.42916273477827 24.305 > 37 45 Mg 0.77777777777778 0.88888888888889 0.42916273477827 24.305 > 37 46 Mg 0.11111111111111 0.22222222222222 0.92916273477827 24.305 > 37 47 Mg 0.44444444444444 0.22222222222222 0.92916273477827 24.305 > 37 48 Mg 0.77777777777778 0.22222222222222 0.92916273477827 24.305 > 37 49 Mg 0.11111111111111 0.55555555555556 0.92916273477827 24.305 > 37 50 Mg 0.44444444444444 0.55555555555556 0.92916273477827 24.305 > 37 51 Mg 0.77777777777778 0.55555555555556 0.92916273477827 24.305 > 37 52 Mg 0.11111111111111 0.88888888888889 0.92916273477827 24.305 > 37 53 Mg 0.44444444444444 0.88888888888889 0.92916273477827 24.305 > 37 54 Mg 0.77777777777778 0.88888888888889 0.92916273477827 24.305 > 37 55 Mg 0.22222222222222 0.11111111111111 0.07083726522173 24.305 > 55 56 Mg 0.55555555555556 0.11111111111111 0.07083726522173 24.305 > 55 57 Mg 0.88888888888889 0.11111111111111 0.07083726522173 24.305 > 55 58 Mg 0.22222222222222 0.44444444444444 0.07083726522173 24.305 > 55 59 Mg 0.55555555555556 0.44444444444444 0.07083726522173 24.305 > 55 60 Mg 0.88888888888889 0.44444444444444 0.07083726522173 24.305 > 55 61 Mg 0.22222222222222 0.77777777777778 0.07083726522173 24.305 > 55 62 Mg 0.55555555555556 0.77777777777778 0.07083726522173 24.305 > 55 63 Mg 0.88888888888889 0.77777777777778 0.07083726522173 24.305 > 55 64 Mg 0.22222222222222 0.11111111111111 0.57083726522173 24.305 > 55 65 Mg 0.55555555555556 0.11111111111111 0.57083726522173 24.305 > 55 66 Mg 0.88888888888889 0.11111111111111 0.57083726522173 24.305 > 55 67 Mg 0.22222222222222 0.44444444444444 0.57083726522173 24.305 > 55 68 Mg 0.55555555555556 0.44444444444444 0.57083726522173 24.305 > 55 69 Mg 0.88888888888889 0.44444444444444 0.57083726522173 24.305 > 55 70 Mg 0.22222222222222 0.77777777777778 0.57083726522173 24.305 > 55 71 Mg 0.55555555555556 0.77777777777778 0.57083726522173 24.305 > 55 72 Mg 0.88888888888889 0.77777777777778 0.57083726522173 24.305 > 55 73 Ca 0.00000000000000 0.00000000000000 0.25000000000000 40.078 > 73 74 Ca 0.33333333333333 0.00000000000000 0.25000000000000 40.078 > 73 75 Ca 0.66666666666667 0.00000000000000 0.25000000000000 40.078 > 73 76 Ca 0.00000000000000 0.33333333333333 0.25000000000000 40.078 > 73 77 Ca 0.33333333333333 0.33333333333333 0.25000000000000 40.078 > 73 78 Ca 0.66666666666667 0.33333333333333 0.25000000000000 40.078 > 73 79 Ca 0.00000000000000 0.66666666666667 0.25000000000000 40.078 > 73 80 Ca 0.33333333333333 0.66666666666667 0.25000000000000 40.078 > 73 81 Ca 0.66666666666667 0.66666666666667 0.25000000000000 40.078 > 73 82 Ca 0.00000000000000 0.00000000000000 0.75000000000000 40.078 > 73 83 Ca 0.33333333333333 0.00000000000000 0.75000000000000 40.078 > 73 84 Ca 0.66666666666667 0.00000000000000 0.75000000000000 40.078 > 73 85 Ca 0.00000000000000 0.33333333333333 0.75000000000000 40.078 > 73 86 Ca 0.33333333333333 0.33333333333333 0.75000000000000 40.078 > 73 87 Ca 0.66666666666667 0.33333333333333 0.75000000000000 40.078 > 73 88 Ca 0.00000000000000 0.66666666666667 0.75000000000000 40.078 > 73 89 Ca 0.33333333333333 0.66666666666667 0.75000000000000 40.078 > 73 90 Ca 0.66666666666667 0.66666666666667 0.75000000000000 40.078 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.7630427 -0.0000000 0.0000000 0.0000000 5.7630427 0.0000000 0.0000000 0.0000000 6.3302122 -------------------------- Born effective charges -------------------------- 1 N -2.8028582 0.0000000 0.0000000 0.0000000 -2.8028582 0.0000000 0.0000000 0.0000000 -2.9854535 2 N -2.8028582 0.0000000 0.0000000 0.0000000 -2.8028582 0.0000000 0.0000000 0.0000000 -2.9854535 3 Mg 1.6749507 -0.0000000 0.0000000 0.0000000 1.6749507 0.0000000 0.0000000 0.0000000 1.8120617 4 Mg 1.6749507 -0.0000000 0.0000000 0.0000000 1.6749507 0.0000000 0.0000000 0.0000000 1.8120617 5 Ca 2.2558148 -0.0000000 0.0000000 0.0000000 2.2558148 0.0000000 0.0000000 0.0000000 2.3467835 ---------------------------------------------------------------------------- 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 ... [ 16 16 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: 1.03, Number of G-points: 301, Lambda: 0.26 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/213) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 213 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 5.570 ( 0.000 0.000 0.000) 0.000 5.570 ( 0.000 0.000 0.000) 0.000 7.572 ( 0.000 0.000 0.000) 0.000 8.184 ( 0.000 0.000 0.000) 0.000 8.184 ( 0.000 0.000 0.000) 0.000 10.018 ( 0.000 0.000 0.000) 0.000 11.675 ( 0.000 0.000 0.000) 0.000 14.133 ( 0.000 0.000 0.000) 0.000 14.133 ( 0.000 0.000 0.000) 0.000 14.281 ( 0.000 0.000 0.000) 0.000 14.281 ( 0.000 0.000 0.000) 0.000 14.813 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/213) ======================= q-point: ( 0.06 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( 40.563 23.419 22.433) 51.933 1.111 ( 46.510 26.853 21.389) 57.808 1.753 ( 73.688 42.544 -25.459) 88.814 5.560 ( -0.677 -0.391 -8.308) 8.345 6.522 ( -1.091 -0.630 5.668) 5.807 7.597 ( 2.223 1.284 4.479) 5.163 8.277 ( 7.699 4.445 3.526) 9.564 8.321 ( 10.790 6.230 -4.881) 13.381 10.025 ( 0.664 0.384 0.202) 0.793 11.568 ( -7.932 -4.579 -0.011) 9.159 14.128 ( -0.425 -0.245 0.210) 0.534 14.279 ( -0.095 -0.055 -0.537) 0.548 14.394 ( 8.779 5.069 -0.491) 10.149 14.750 ( -5.242 -3.027 0.981) 6.132 18.993 ( -4.168 -2.407 -0.990) 4.914 ======================= Grid point 2 (3/213) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.907 ( 38.761 22.379 23.105) 50.369 2.185 ( 44.084 25.452 23.192) 55.938 3.467 ( 70.977 40.979 -25.376) 85.796 5.550 ( 0.083 0.048 -15.273) 15.273 6.478 ( -2.792 -1.612 11.225) 11.678 7.681 ( 5.048 2.915 5.442) 7.975 8.534 ( 13.692 7.905 5.608) 16.775 8.622 ( 12.580 7.263 -10.079) 17.680 10.053 ( 1.858 1.073 1.882) 2.854 11.389 ( -4.860 -2.806 0.677) 5.653 14.111 ( -1.009 -0.582 0.442) 1.246 14.276 ( -0.184 -0.107 -0.938) 0.962 14.538 ( -8.094 -4.673 -15.920) 18.460 14.676 ( 9.511 5.491 17.286) 20.480 18.847 ( -8.155 -4.708 -2.079) 9.643 ======================= Grid point 3 (4/213) ======================= q-point: ( 0.19 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.787 ( 35.490 20.490 24.162) 47.573 3.178 ( 39.645 22.889 25.914) 52.604 5.076 ( 63.796 36.833 -23.818) 77.420 5.573 ( 1.964 1.134 -20.591) 20.716 6.389 ( -4.071 -2.350 16.653) 17.304 7.841 ( 8.502 4.909 -0.872) 9.856 8.814 ( 2.224 1.284 -15.898) 16.104 8.907 ( 17.483 10.094 6.052) 21.075 10.124 ( 4.391 2.535 6.442) 8.198 11.442 ( 10.728 6.194 2.377) 12.614 14.079 ( -1.701 -0.982 0.331) 1.992 14.243 ( -15.198 -8.775 -7.705) 19.166 14.270 ( -0.331 -0.191 -0.780) 0.869 14.933 ( 10.152 5.861 10.566) 15.781 18.610 ( -11.861 -6.848 -3.298) 14.087 ======================= Grid point 4 (5/213) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.571 ( 30.589 17.661 25.255) 43.421 4.037 ( 32.532 18.782 28.702) 47.275 5.642 ( 3.664 2.115 -24.280) 24.646 6.017 ( 0.116 0.067 16.771) 16.772 6.714 ( 46.424 26.803 -16.607) 56.120 8.079 ( 11.189 6.460 -15.718) 20.347 8.751 ( -5.203 -3.004 -16.187) 17.266 9.343 ( 19.095 11.024 5.395) 22.699 10.272 ( 8.451 4.879 10.451) 14.299 11.879 ( 24.483 14.136 5.166) 28.739 13.836 ( -18.976 -10.956 -6.451) 22.842 14.033 ( -2.138 -1.234 -0.354) 2.494 14.258 ( -0.720 -0.416 0.095) 0.836 15.129 ( 6.226 3.594 11.066) 13.196 18.289 ( -15.283 -8.823 -4.566) 18.228 ======================= Grid point 5 (6/213) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.221 ( 24.180 13.960 25.395) 37.742 4.682 ( 20.970 12.107 29.533) 38.190 5.737 ( 4.192 2.420 -25.754) 26.205 5.836 ( -9.039 -5.219 25.087) 27.172 7.753 ( 31.110 17.961 -22.791) 42.542 8.317 ( 9.918 5.726 -27.110) 29.430 8.747 ( 8.944 5.164 -11.136) 15.188 9.791 ( 18.341 10.589 4.214) 21.594 10.552 ( 16.067 9.276 9.559) 20.870 12.494 ( 24.949 14.404 10.762) 30.753 13.365 ( -20.017 -11.557 -6.714) 24.069 13.982 ( -2.079 -1.200 -1.372) 2.765 14.235 ( -1.280 -0.739 1.299) 1.967 15.234 ( 3.216 1.857 11.227) 11.825 17.890 ( -18.376 -10.609 -5.685) 21.967 ======================= Grid point 6 (7/213) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.705 ( 16.684 9.632 22.604) 29.700 4.961 ( 2.045 1.181 24.775) 24.888 5.728 ( 1.397 0.807 21.652) 21.712 5.829 ( 3.389 1.957 -23.371) 23.696 7.957 ( -3.973 -2.294 -27.191) 27.576 8.778 ( 23.429 13.527 -7.047) 27.956 9.091 ( 15.424 8.905 -16.176) 24.059 10.188 ( 14.843 8.570 2.873) 17.379 11.048 ( 25.004 14.436 0.099) 28.873 12.756 ( -11.773 -6.797 15.082) 20.305 13.122 ( 7.467 4.311 -3.977) 9.495 13.938 ( -1.646 -0.950 -2.137) 2.860 14.200 ( -1.536 -0.887 2.140) 2.779 15.327 ( 6.016 3.473 9.617) 11.863 17.426 ( -20.673 -11.935 -6.332) 24.696 ======================= Grid point 7 (8/213) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.890 ( -4.735 -2.734 13.619) 14.676 5.004 ( 8.538 4.929 14.242) 17.322 5.830 ( 4.756 2.746 13.161) 14.261 5.891 ( 1.776 1.025 -14.789) 14.930 7.847 ( -3.936 -2.273 -14.997) 15.671 9.249 ( 14.508 8.376 -9.160) 19.093 9.374 ( 8.980 5.184 -3.030) 10.803 10.469 ( 8.458 4.883 1.472) 9.877 11.584 ( 15.021 8.673 -8.861) 19.478 12.495 ( -2.386 -1.377 7.704) 8.182 13.206 ( -4.046 -2.336 6.818) 8.265 13.906 ( -0.971 -0.560 -1.758) 2.085 14.168 ( -1.053 -0.608 1.756) 2.136 15.560 ( 13.110 7.569 6.519) 16.482 16.937 ( -19.600 -11.316 -5.764) 23.354 ======================= Grid point 8 (9/213) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 298 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.825 ( 0.000 0.000 0.000) 0.000 5.105 ( -0.000 -0.000 -0.000) 0.000 5.891 ( 0.000 0.000 0.000) 0.000 5.912 ( 0.000 0.000 0.000) 0.000 7.798 ( 0.000 0.000 0.000) 0.000 9.399 ( 0.000 0.000 0.000) 0.000 9.516 ( 0.000 0.000 0.000) 0.000 10.571 ( 0.000 0.000 -0.000) 0.000 11.700 ( 0.000 0.000 -0.000) 0.000 12.610 ( 0.000 0.000 0.000) 0.000 13.059 ( -0.000 -0.000 0.000) 0.000 13.894 ( 0.000 0.000 0.000) 0.000 14.155 ( 0.000 0.000 -0.000) 0.000 15.786 ( 0.000 0.000 0.000) 0.000 16.642 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 18 (10/213) ======================= q-point: ( 0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.396 ( 18.665 32.328 0.000) 37.330 2.188 ( 30.651 53.090 0.000) 61.303 2.951 ( 40.231 69.682 0.000) 80.462 5.546 ( -0.470 -0.814 0.000) 0.939 6.502 ( -0.792 -1.372 0.000) 1.585 7.650 ( 2.295 3.975 0.000) 4.590 8.461 ( 7.523 13.029 0.000) 15.045 8.532 ( 7.409 12.833 0.000) 14.818 10.042 ( 0.790 1.369 0.000) 1.580 11.427 ( -4.153 -7.193 0.000) 8.306 14.120 ( -0.321 -0.555 0.000) 0.641 14.274 ( -0.319 -0.552 0.000) 0.637 14.574 ( 6.592 11.418 0.000) 13.185 14.629 ( -4.908 -8.501 0.000) 9.816 18.893 ( -4.197 -7.269 0.000) 8.393 ======================= Grid point 19 (11/213) ======================= q-point: ( 0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.145 ( 35.278 15.663 12.888) 40.694 3.216 ( 22.632 56.387 16.638) 62.996 4.440 ( 54.184 52.157 -16.171) 76.927 5.536 ( 0.870 -1.554 -9.583) 9.747 6.460 ( -3.222 0.011 7.498) 8.161 7.767 ( 5.611 5.571 1.263) 8.007 8.756 ( 5.833 6.276 -1.236) 8.657 8.796 ( 11.846 15.362 -3.065) 19.640 10.087 ( 2.435 2.316 2.490) 4.182 11.373 ( 3.205 2.996 0.907) 4.480 14.103 ( -1.209 -0.261 0.285) 1.269 14.234 ( -2.599 -5.984 -1.111) 6.618 14.421 ( -8.504 -4.578 -4.749) 10.763 14.825 ( 9.080 8.213 6.540) 13.880 18.698 ( -7.946 -9.814 -1.544) 12.721 ======================= Grid point 20 (12/213) ======================= q-point: ( 0.19 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.911 ( 38.278 5.272 18.902) 43.015 4.139 ( 16.356 55.281 23.743) 62.348 5.544 ( 3.924 -3.812 -15.400) 16.343 5.791 ( 39.155 26.915 -10.951) 48.759 6.466 ( 7.069 14.246 4.368) 16.492 7.966 ( 9.254 7.545 -6.582) 13.634 8.784 ( -2.589 -3.800 -12.340) 13.169 9.214 ( 14.086 19.360 3.433) 24.187 10.188 ( 5.775 3.813 7.062) 9.887 11.648 ( 17.345 14.002 2.938) 22.485 13.971 ( -12.351 -15.721 -3.896) 20.369 14.072 ( -2.311 0.215 -0.178) 2.328 14.325 ( -3.736 3.614 -1.844) 5.515 15.039 ( 7.540 3.991 8.633) 12.137 18.414 ( -11.287 -12.273 -3.052) 16.952 ======================= Grid point 21 (13/213) ======================= q-point: ( 0.25 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.591 ( 36.325 -2.368 22.319) 42.699 4.879 ( 5.777 46.136 25.511) 53.035 5.589 ( 7.302 -3.796 -10.088) 13.019 6.005 ( -7.430 0.084 9.994) 12.454 7.353 ( 41.217 32.575 -19.066) 55.888 8.219 ( 8.635 6.801 -23.120) 25.600 8.686 ( -0.096 -2.275 -9.959) 10.216 9.672 ( 14.011 20.704 3.800) 25.286 10.387 ( 11.424 6.572 9.425) 16.203 12.202 ( 24.747 16.716 6.651) 30.595 13.538 ( -16.402 -17.601 -4.656) 24.506 14.030 ( -3.000 1.015 -0.762) 3.257 14.305 ( -3.727 4.514 -0.521) 5.877 15.168 ( 4.971 0.025 10.166) 11.316 18.049 ( -14.305 -14.512 -4.450) 20.857 ======================= Grid point 22 (14/213) ======================= q-point: ( 0.31 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.138 ( 31.414 -8.542 24.129) 40.521 5.150 ( -5.161 7.871 10.111) 13.814 5.770 ( 0.152 9.074 24.138) 25.788 5.928 ( -1.153 17.785 -10.688) 20.781 8.044 ( 0.506 10.115 -26.649) 28.508 8.487 ( 23.583 11.738 -12.515) 29.164 8.881 ( 15.967 6.999 -14.648) 22.770 10.114 ( 11.300 20.689 2.835) 23.744 10.761 ( 21.203 11.083 5.397) 24.526 12.737 ( 13.555 6.924 17.187) 22.958 13.089 ( -9.753 -13.458 -9.575) 19.181 13.992 ( -3.085 2.283 -1.618) 4.165 14.278 ( -4.692 4.685 0.567) 6.655 15.241 ( 5.186 -1.086 10.131) 11.433 17.614 ( -16.899 -16.312 -5.530) 24.129 ======================= Grid point 23 (15/213) ======================= q-point: ( 0.38 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.505 ( 22.338 -14.886 23.108) 35.420 5.063 ( -3.211 -2.147 3.003) 4.892 5.716 ( -2.727 -3.745 1.874) 4.998 6.241 ( -4.376 36.615 7.368) 37.604 7.973 ( -8.769 3.765 -19.893) 22.064 9.050 ( 20.195 13.339 -6.564) 25.077 9.213 ( 13.561 2.929 -11.316) 17.903 10.470 ( 5.532 18.496 1.614) 19.373 11.321 ( 24.849 11.486 -5.435) 27.910 12.534 ( -10.390 -13.479 9.675) 19.577 13.165 ( 5.873 -1.567 4.395) 7.501 13.973 ( -3.102 4.641 -1.984) 5.924 14.237 ( -4.743 4.157 1.290) 6.437 15.389 ( 11.829 2.638 7.923) 14.479 17.128 ( -18.058 -16.988 -5.885) 25.482 ======================= Grid point 24 (16/213) ======================= q-point: ( 0.44 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.614 ( 11.072 -17.742 9.628) 23.023 5.062 ( 3.148 -1.142 1.336) 3.605 5.641 ( 1.683 -7.829 -1.786) 8.205 6.446 ( -14.458 35.376 4.017) 38.427 7.885 ( -6.045 5.693 -7.265) 11.034 9.345 ( 5.409 -0.110 -5.905) 8.009 9.469 ( 8.675 5.338 -0.322) 10.191 10.670 ( -2.371 14.369 0.528) 14.572 11.651 ( 4.753 -1.779 -5.279) 7.323 12.471 ( 11.851 -1.844 2.885) 12.336 13.075 ( -5.783 -9.555 5.339) 12.379 13.967 ( -3.934 6.339 -0.921) 7.517 14.208 ( -3.287 4.369 0.753) 5.519 15.677 ( 12.988 3.125 4.142) 13.986 16.683 ( -11.167 -12.809 -3.846) 17.423 ======================= Grid point 35 (17/213) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.572 ( 14.153 24.514 0.000) 28.306 4.325 ( 29.401 50.925 0.000) 58.803 5.488 ( -1.695 -2.936 0.000) 3.391 5.510 ( 27.669 47.923 0.000) 55.337 6.504 ( 4.103 7.107 0.000) 8.206 7.920 ( 5.559 9.628 0.000) 11.118 8.784 ( -1.562 -2.705 0.000) 3.124 9.195 ( 12.764 22.107 0.000) 25.527 10.155 ( 2.654 4.596 0.000) 5.307 11.564 ( 9.256 16.032 0.000) 18.512 13.994 ( -9.389 -16.262 0.000) 18.778 14.097 ( -0.212 -0.367 0.000) 0.424 14.392 ( 0.317 0.548 0.000) 0.633 14.983 ( 3.857 6.681 0.000) 7.715 18.449 ( -8.325 -14.420 0.000) 16.651 ======================= Grid point 36 (18/213) ======================= q-point: ( 0.19 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.096 ( 22.579 12.287 9.209) 27.306 5.219 ( 8.080 36.387 10.742) 38.790 5.471 ( 7.988 9.823 0.234) 12.663 6.038 ( 3.481 1.262 -0.140) 3.705 7.051 ( 30.830 37.156 -8.458) 49.016 8.157 ( 8.328 10.975 -7.719) 15.792 8.683 ( -3.242 -5.166 -5.026) 7.904 9.672 ( 13.427 24.515 1.539) 27.993 10.292 ( 6.793 6.938 3.947) 10.482 12.002 ( 17.843 19.967 2.347) 26.880 13.603 ( -13.230 -20.196 -1.540) 24.192 14.086 ( -1.409 1.048 -0.228) 1.771 14.413 ( -1.413 4.887 -1.297) 5.250 15.085 ( 3.529 0.415 4.742) 5.926 18.112 ( -11.386 -17.066 -1.718) 20.588 ======================= Grid point 37 (19/213) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1028 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.595 ( 24.405 2.710 15.208) 28.883 5.210 ( -4.016 -8.779 -1.995) 9.858 5.903 ( -4.776 4.388 14.483) 15.869 6.183 ( 8.253 41.808 7.354) 43.245 7.983 ( 30.293 27.874 -14.884) 43.774 8.324 ( 0.334 2.826 -17.850) 18.075 8.712 ( 9.916 5.868 -6.922) 13.441 10.156 ( 12.285 25.280 2.495) 28.218 10.559 ( 13.428 11.148 4.945) 18.139 12.534 ( 19.253 14.929 8.039) 25.655 13.132 ( -14.513 -21.725 -3.795) 26.400 14.073 ( -2.291 3.053 -0.779) 3.896 14.430 ( -4.120 7.541 -1.760) 8.771 15.128 ( 4.118 -3.822 7.848) 9.652 17.700 ( -13.883 -19.385 -3.298) 24.071 ======================= Grid point 38 (20/213) ======================= q-point: ( 0.31 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.990 ( 21.321 -6.171 18.304) 28.770 5.047 ( -2.461 -8.912 -2.464) 9.568 5.764 ( -6.397 -5.100 2.448) 8.540 6.736 ( -1.486 47.785 16.963) 50.728 8.191 ( -9.014 5.319 -17.474) 20.369 8.779 ( 27.373 14.554 -9.002) 32.282 9.015 ( 12.317 7.031 -12.738) 19.063 10.604 ( 7.395 25.959 1.242) 27.020 11.004 ( 22.343 12.830 0.031) 25.765 12.580 ( -13.591 -19.139 9.950) 25.496 12.995 ( 11.860 0.791 -0.022) 11.886 14.079 ( -2.039 6.226 -1.359) 6.691 14.411 ( -7.086 7.903 -1.336) 10.699 15.201 ( 9.339 -2.466 8.189) 12.664 17.231 ( -15.589 -20.862 -4.439) 26.419 ======================= Grid point 39 (21/213) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1028 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.197 ( 14.342 -14.918 13.905) 24.932 4.987 ( 2.689 -2.979 -2.479) 4.718 5.604 ( -4.238 -6.559 -1.052) 7.880 7.084 ( -11.552 42.734 12.032) 45.874 8.095 ( -8.589 7.592 -10.848) 15.782 9.213 ( 9.462 -2.254 -7.670) 12.387 9.335 ( 15.325 14.350 -5.155) 21.618 10.915 ( -1.541 24.124 0.264) 24.175 11.484 ( 14.694 3.523 -7.127) 16.707 12.251 ( 2.533 -13.015 7.636) 15.301 13.039 ( -1.684 -10.548 5.406) 11.972 14.122 ( -3.024 9.480 -1.174) 10.020 14.358 ( -6.844 7.386 -0.219) 10.072 15.433 ( 16.282 1.389 5.917) 17.379 16.745 ( -14.237 -19.991 -4.503) 24.952 ======================= Grid point 40 (22/213) ======================= q-point: ( 0.44 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.236 ( 10.464 -18.124 -0.000) 20.928 5.017 ( 1.459 -2.527 0.000) 2.918 5.521 ( 2.376 -4.116 -0.000) 4.753 7.201 ( -21.290 36.875 0.000) 42.580 8.056 ( -5.890 10.202 0.000) 11.780 9.279 ( 3.133 -5.427 0.000) 6.266 9.570 ( -2.404 4.164 -0.000) 4.809 11.030 ( -11.478 19.880 -0.000) 22.956 11.549 ( 4.079 -7.065 0.000) 8.158 12.357 ( 6.184 -10.711 -0.000) 12.367 12.879 ( 4.591 -7.952 -0.000) 9.183 14.144 ( -5.849 10.131 0.000) 11.698 14.336 ( -4.500 7.795 -0.000) 9.001 15.652 ( 3.663 -6.344 -0.000) 7.325 16.454 ( 4.984 -8.633 0.000) 9.968 ======================= Grid point 53 (23/213) ======================= q-point: ( 0.19 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.384 ( 8.718 15.101 0.000) 17.437 5.190 ( -5.555 -9.621 0.000) 11.110 5.971 ( -3.474 -6.018 0.000) 6.949 6.362 ( 26.836 46.482 0.000) 53.672 7.805 ( 19.982 34.610 0.000) 39.964 8.359 ( 2.913 5.046 0.000) 5.827 8.655 ( 3.674 6.363 0.000) 7.347 10.171 ( 13.362 23.144 0.000) 26.724 10.508 ( 8.764 15.179 0.000) 17.528 12.429 ( 11.978 20.747 0.000) 23.956 13.150 ( -13.773 -23.856 0.000) 27.546 14.112 ( 0.886 1.534 0.000) 1.771 14.520 ( 3.071 5.319 0.000) 6.142 15.059 ( -1.454 -2.518 0.000) 2.907 17.722 ( -12.051 -20.873 0.000) 24.103 ======================= Grid point 54 (24/213) ======================= q-point: ( 0.25 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.677 ( 11.940 4.433 7.021) 14.543 5.002 ( -3.593 -9.079 -1.483) 9.876 5.812 ( -5.888 -7.569 1.006) 9.642 7.190 ( 10.179 48.765 11.986) 51.238 8.347 ( -4.006 1.001 -5.971) 7.260 8.440 ( 23.434 14.822 -9.711) 29.380 8.939 ( 10.492 16.148 -5.310) 19.976 10.624 ( 14.885 19.185 1.833) 24.351 10.902 ( 11.563 22.837 -0.016) 25.597 12.627 ( -15.289 -21.879 7.449) 27.712 12.810 ( 10.944 5.671 -3.734) 12.880 14.155 ( 0.459 5.122 -0.461) 5.163 14.607 ( -3.001 9.643 -2.640) 10.438 15.024 ( 4.370 -5.876 5.137) 8.945 17.266 ( -13.962 -22.842 -1.667) 26.823 ======================= Grid point 55 (25/213) ======================= q-point: ( 0.31 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.863 ( 9.840 -6.718 9.441) 15.202 4.918 ( 1.482 -2.662 -2.442) 3.905 5.624 ( -5.854 -8.038 -0.257) 9.947 7.698 ( -6.203 44.326 15.233) 47.279 8.292 ( -5.366 4.998 -6.054) 9.509 8.924 ( 20.480 0.070 -11.663) 23.568 9.294 ( 9.823 19.746 -6.489) 22.989 11.085 ( 13.150 17.661 -0.251) 22.020 11.324 ( 9.886 20.310 -2.963) 22.781 12.139 ( -10.093 -22.417 6.079) 25.325 12.934 ( 2.033 -7.695 3.224) 8.587 14.242 ( 0.630 9.471 -0.646) 9.514 14.590 ( -8.974 9.471 -2.854) 13.355 15.152 ( 14.536 -2.185 6.211) 15.958 16.774 ( -14.217 -23.348 -2.868) 27.486 ======================= Grid point 56 (26/213) ======================= q-point: ( 0.38 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.908 ( 7.858 -12.848 4.240) 15.646 4.971 ( 2.961 1.300 -1.014) 3.389 5.465 ( -2.145 -6.717 -0.465) 7.067 7.910 ( -15.494 36.287 6.469) 39.983 8.263 ( -5.638 8.366 -2.647) 10.430 9.135 ( 7.534 -4.596 -4.154) 9.753 9.651 ( 4.621 16.543 -3.298) 17.490 11.353 ( 3.722 3.806 -2.315) 5.805 11.485 ( -9.497 10.198 -0.515) 13.944 12.053 ( 15.981 -5.984 2.403) 17.233 12.761 ( -3.866 -15.533 3.027) 16.291 14.340 ( -2.712 11.271 -0.162) 11.594 14.529 ( -7.789 9.092 -1.024) 12.016 15.427 ( 15.226 -2.524 3.354) 15.794 16.338 ( -7.116 -18.809 -2.353) 20.247 ======================= Grid point 70 (27/213) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.738 ( 0.502 0.870 0.000) 1.005 4.890 ( -0.707 -1.225 0.000) 1.414 5.636 ( -5.311 -9.199 0.000) 10.622 8.064 ( 18.892 32.722 0.000) 37.784 8.386 ( 2.475 4.286 0.000) 4.949 8.635 ( 4.047 7.009 0.000) 8.094 9.325 ( 11.645 20.169 0.000) 23.289 10.999 ( 10.587 18.337 0.000) 21.174 11.393 ( 13.072 22.642 0.000) 26.145 12.122 ( -14.215 -24.622 0.000) 28.431 12.864 ( -1.732 -2.999 0.000) 3.463 14.286 ( 4.407 7.633 0.000) 8.814 14.814 ( 4.947 8.568 0.000) 9.894 14.918 ( -1.196 -2.071 0.000) 2.392 16.779 ( -14.039 -24.316 0.000) 28.077 ======================= Grid point 71 (28/213) ======================= q-point: ( 0.31 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.719 ( 1.709 -6.738 2.251) 7.307 4.943 ( 3.461 4.547 -0.610) 5.747 5.450 ( -4.764 -8.780 -0.190) 9.991 8.362 ( -0.350 9.514 -5.643) 11.067 8.504 ( -11.677 22.590 16.343) 30.228 8.896 ( 17.810 0.769 -10.237) 20.557 9.743 ( 9.527 23.693 -2.915) 25.702 11.258 ( 1.286 -4.442 -1.622) 4.901 11.770 ( 5.976 -6.245 2.725) 9.062 11.773 ( 0.800 19.187 -0.825) 19.221 12.683 ( -6.218 -16.156 1.752) 17.399 14.450 ( 2.805 10.336 0.051) 10.710 14.791 ( -10.255 9.819 -2.949) 14.500 15.111 ( 16.702 -1.829 3.933) 17.256 16.299 ( -11.848 -22.301 -1.196) 25.281 ======================= Grid point 72 (29/213) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.694 ( 4.353 -7.540 0.000) 8.707 5.025 ( -1.975 3.420 -0.000) 3.950 5.339 ( 3.096 -5.363 0.000) 6.193 8.419 ( -3.794 6.572 -0.000) 7.589 8.486 ( -10.159 17.595 0.000) 20.317 9.068 ( 0.386 -0.668 -0.000) 0.771 10.009 ( -10.238 17.732 0.000) 20.475 11.115 ( 8.908 -15.429 -0.000) 17.816 11.868 ( -9.439 16.349 -0.000) 18.878 11.963 ( 2.091 -3.621 0.000) 4.182 12.463 ( 6.987 -12.102 -0.000) 13.974 14.546 ( -4.454 7.715 -0.000) 8.909 14.736 ( -6.716 11.632 -0.000) 13.432 15.302 ( 5.795 -10.037 0.000) 11.589 16.026 ( 6.085 -10.539 -0.000) 12.170 ======================= Grid point 88 (30/213) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.615 ( -1.637 -2.835 0.000) 3.273 5.073 ( 4.142 7.175 0.000) 8.285 5.273 ( -4.641 -8.038 0.000) 9.282 8.496 ( 3.365 5.828 0.000) 6.730 8.635 ( -2.377 -4.118 0.000) 4.755 9.090 ( 5.572 9.652 0.000) 11.145 10.252 ( 14.137 24.487 0.000) 28.275 10.898 ( -13.317 -23.066 0.000) 26.634 11.906 ( 8.200 14.204 0.000) 16.401 12.071 ( 4.257 7.373 0.000) 8.513 12.318 ( -10.169 -17.613 0.000) 20.338 14.627 ( 3.185 5.516 0.000) 6.370 14.956 ( 2.546 4.409 0.000) 5.091 15.092 ( 0.427 0.739 0.000) 0.853 15.921 ( -6.974 -12.079 0.000) 13.948 ======================= Grid point 271 (31/213) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( -0.000 0.000 54.749) 54.749 1.152 ( 0.000 0.000 54.749) 54.749 1.587 ( -0.000 0.000 76.171) 76.171 5.481 ( 0.000 -0.000 -8.704) 8.704 5.481 ( 0.000 0.000 -8.704) 8.704 8.173 ( 0.000 0.000 -1.005) 1.005 8.173 ( 0.000 0.000 -1.005) 1.005 9.496 ( 0.000 -0.000 -40.144) 40.144 11.188 ( 0.000 0.000 20.749) 20.749 14.102 ( -0.000 0.000 -2.371) 2.371 14.102 ( 0.000 0.000 -2.371) 2.371 14.312 ( 0.000 -0.000 2.469) 2.469 14.312 ( 0.000 -0.000 2.469) 2.469 14.839 ( -0.000 -0.000 2.388) 2.388 16.025 ( 0.000 0.000 2.324) 2.324 ======================= Grid point 272 (32/213) ======================= q-point: ( 0.06 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( 40.119 23.163 16.386) 49.138 1.770 ( 32.346 18.675 47.146) 60.148 2.306 ( 44.127 25.477 57.177) 76.587 5.313 ( -6.664 -3.848 -15.389) 17.206 5.873 ( 20.764 11.988 -13.946) 27.737 8.174 ( 0.646 0.373 -7.641) 7.677 8.327 ( 9.663 5.579 1.062) 11.208 9.247 ( -20.696 -11.949 -3.971) 24.226 10.611 ( -35.502 -20.497 64.137) 76.119 12.004 ( -43.575 -25.158 40.579) 64.640 14.104 ( 0.081 0.047 -2.107) 2.109 14.270 ( -1.768 -1.021 -8.247) 8.496 14.298 ( -0.835 -0.482 1.949) 2.175 14.967 ( 4.673 2.698 15.886) 16.777 17.876 ( 48.279 27.874 -63.765) 84.698 ======================= Grid point 273 (33/213) ======================= q-point: ( 0.12 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.469 ( 49.856 28.784 -0.078) 57.569 2.584 ( 35.426 20.453 39.367) 56.773 3.492 ( 54.839 31.661 30.735) 70.388 5.179 ( -4.480 -2.586 -20.342) 20.989 6.300 ( 14.336 8.277 -9.808) 19.241 8.031 ( -12.257 -7.076 -11.110) 17.993 8.614 ( 14.340 8.279 1.852) 16.661 8.942 ( -0.959 -0.553 38.051) 38.067 10.230 ( -2.055 -1.187 22.320) 22.445 11.504 ( -9.841 -5.682 10.538) 15.497 14.103 ( -0.246 -0.142 -1.131) 1.167 14.151 ( -8.366 -4.830 -18.126) 20.539 14.275 ( -1.018 -0.588 0.798) 1.421 15.138 ( 9.289 5.363 23.698) 26.012 18.387 ( 4.853 2.802 -35.980) 36.413 ======================= Grid point 274 (34/213) ======================= q-point: ( 0.19 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.410 ( 34.000 19.630 34.608) 52.336 3.587 ( 44.303 25.578 7.563) 51.713 4.823 ( 55.883 32.264 4.414) 64.679 5.108 ( -1.419 -0.819 -23.995) 24.051 6.550 ( 7.455 4.304 3.032) 9.127 7.761 ( -9.376 -5.413 -17.126) 20.261 8.958 ( -1.482 -0.855 31.987) 32.033 8.990 ( 17.220 9.942 1.767) 19.963 10.313 ( 6.805 3.929 11.079) 13.583 11.484 ( 9.431 5.445 2.250) 11.120 13.889 ( -13.452 -7.767 -21.161) 26.250 14.084 ( -1.496 -0.863 0.133) 1.732 14.257 ( -0.421 -0.243 -0.458) 0.668 15.363 ( 8.937 5.160 25.393) 27.410 18.328 ( -7.861 -4.538 -22.247) 24.028 ======================= Grid point 275 (35/213) ======================= q-point: ( 0.25 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.164 ( 29.133 16.820 30.928) 45.696 4.540 ( 35.652 20.584 15.719) 44.066 5.114 ( 2.057 1.187 -25.968) 26.076 5.978 ( 34.821 20.104 -13.063) 42.276 6.747 ( 14.466 8.352 15.565) 22.832 7.600 ( -3.244 -1.873 -28.472) 28.718 8.859 ( -5.439 -3.140 24.230) 25.031 9.414 ( 18.375 10.609 1.263) 21.255 10.494 ( 8.628 4.981 10.009) 14.122 11.938 ( 26.976 15.575 0.842) 31.160 13.530 ( -16.690 -9.636 -20.029) 27.795 14.033 ( -2.692 -1.554 0.386) 3.132 14.254 ( 0.055 0.032 -0.517) 0.521 15.533 ( 5.110 2.951 24.601) 25.299 18.063 ( -14.003 -8.085 -16.515) 23.112 ======================= Grid point 276 (36/213) ======================= q-point: ( 0.31 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.729 ( 16.610 9.590 17.287) 25.821 5.214 ( 19.745 11.400 18.398) 29.297 5.238 ( 9.967 5.754 -16.127) 19.812 6.248 ( -3.805 -2.197 10.249) 11.151 7.235 ( 14.237 8.220 -21.271) 26.883 7.828 ( 27.897 16.106 -18.332) 37.064 8.769 ( -1.200 -0.693 13.347) 13.418 9.842 ( 17.465 10.083 0.629) 20.176 10.744 ( 12.858 7.423 8.117) 16.921 12.639 ( 29.609 17.095 2.934) 34.315 13.119 ( -17.145 -9.898 -15.081) 24.887 13.965 ( -2.879 -1.662 -0.235) 3.333 14.253 ( -0.281 -0.162 0.391) 0.508 15.602 ( 0.940 0.543 22.278) 22.305 17.683 ( -17.961 -10.370 -13.976) 25.008 ======================= Grid point 277 (37/213) ======================= q-point: ( 0.38 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.929 ( 2.559 1.478 -10.535) 10.942 5.413 ( -2.819 -1.627 13.610) 13.994 5.584 ( 16.696 9.640 9.335) 21.420 6.083 ( -7.487 -4.323 12.865) 15.500 7.510 ( 12.304 7.104 -14.613) 20.381 8.587 ( 30.347 17.521 -15.761) 38.423 8.827 ( 6.171 3.563 -0.508) 7.143 10.219 ( 13.906 8.029 -0.040) 16.058 11.094 ( 15.820 9.133 3.265) 18.556 12.692 ( -14.599 -8.429 -13.778) 21.772 13.298 ( 20.617 11.904 13.424) 27.331 13.905 ( -2.113 -1.220 -1.003) 2.638 14.238 ( -0.958 -0.553 1.419) 1.799 15.613 ( 1.362 0.786 17.259) 17.330 17.228 ( -20.185 -11.654 -12.564) 26.478 ======================= Grid point 278 (38/213) ======================= q-point: ( 0.44 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.921 ( -2.758 -1.592 -19.617) 19.874 5.187 ( -13.258 -7.654 10.093) 18.337 5.920 ( -7.018 -4.052 -0.156) 8.105 5.943 ( 13.017 7.515 17.296) 22.914 7.801 ( 11.640 6.721 8.707) 16.015 9.029 ( 9.866 5.696 -12.467) 16.888 9.188 ( 20.123 11.618 -11.895) 26.104 10.476 ( 7.401 4.273 -0.822) 8.585 11.387 ( 6.370 3.678 -8.647) 11.352 12.493 ( 0.200 0.115 -5.015) 5.020 13.548 ( -0.626 -0.362 21.107) 21.120 13.872 ( -0.494 -0.285 -1.359) 1.474 14.209 ( -1.477 -0.853 1.947) 2.589 15.725 ( 7.828 4.520 9.359) 13.011 16.765 ( -17.355 -10.020 -10.746) 22.739 ======================= Grid point 279 (39/213) ======================= q-point: (-0.50 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.803 ( -7.228 -4.173 -22.359) 23.866 4.884 ( -11.339 -6.546 2.389) 13.309 5.730 ( -9.161 -5.289 -9.012) 13.897 6.188 ( 7.708 4.450 19.996) 21.888 8.059 ( 10.602 6.121 21.043) 24.345 9.230 ( 6.249 3.608 -13.048) 14.910 9.498 ( 4.565 2.635 -4.518) 6.942 10.552 ( -1.199 -0.692 -1.825) 2.291 11.447 ( 2.942 1.699 -18.984) 19.286 12.604 ( 1.739 1.004 -0.261) 2.026 13.354 ( -10.344 -5.972 22.850) 25.783 13.884 ( 1.484 0.857 -0.850) 1.913 14.172 ( -1.477 -0.853 1.507) 2.276 15.781 ( -8.355 -4.824 -0.242) 9.651 16.605 ( 8.177 4.721 -3.577) 10.097 ======================= Grid point 281 (40/213) ======================= q-point: (-0.44 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.576 ( -12.121 -6.998 -22.871) 26.814 4.667 ( -7.314 -4.223 -9.282) 12.550 5.496 ( -10.143 -5.856 -13.476) 17.854 6.309 ( 2.570 1.484 21.361) 21.566 8.314 ( 10.926 6.308 26.330) 29.197 9.264 ( -7.097 -4.097 -10.278) 13.145 9.427 ( -5.383 -3.108 5.185) 8.095 10.420 ( -9.724 -5.614 -3.050) 11.635 11.569 ( 1.246 0.719 -14.610) 14.681 12.330 ( -17.080 -9.861 -0.967) 19.747 13.291 ( 1.624 0.937 11.595) 11.746 13.935 ( 2.519 1.455 0.728) 2.999 14.146 ( -0.567 -0.327 -0.142) 0.670 15.463 ( -13.816 -7.977 -2.622) 16.167 16.998 ( 20.627 11.909 0.092) 23.818 ======================= Grid point 282 (41/213) ======================= q-point: (-0.38 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.227 ( -17.419 -10.057 -21.796) 29.658 4.482 ( -10.320 -5.958 -20.563) 23.766 5.301 ( -4.753 -2.744 -16.517) 17.405 6.315 ( -1.852 -1.069 21.830) 21.935 8.521 ( 1.604 0.926 23.193) 23.267 8.926 ( -12.963 -7.484 6.825) 16.451 9.333 ( -5.890 -3.401 8.278) 10.713 10.109 ( -16.146 -9.322 -4.453) 19.168 11.107 ( -33.516 -19.351 4.634) 38.978 12.296 ( 6.839 3.948 -24.081) 25.343 13.260 ( -3.074 -1.775 5.717) 6.729 13.988 ( 1.781 1.028 2.548) 3.275 14.154 ( 1.322 0.763 -2.142) 2.630 15.239 ( -4.739 -2.736 1.355) 5.637 17.484 ( 19.735 11.394 -0.726) 22.800 ======================= Grid point 283 (42/213) ======================= q-point: (-0.31 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.752 ( -22.762 -13.142 -18.980) 32.420 4.113 ( -21.036 -12.145 -23.085) 33.510 5.314 ( 5.256 3.034 -23.415) 24.188 6.231 ( -4.980 -2.875 21.074) 21.844 8.108 ( -30.285 -17.485 11.303) 36.751 8.861 ( -9.492 -5.480 22.343) 24.886 9.145 ( -1.764 -1.018 25.260) 25.342 9.681 ( -19.604 -11.318 -5.947) 23.405 10.397 ( -21.629 -12.488 -4.068) 25.304 12.208 ( -15.828 -9.139 -16.159) 24.396 13.349 ( 12.024 6.942 -7.898) 15.973 14.020 ( 1.121 0.647 2.277) 2.619 14.200 ( 2.259 1.304 -2.020) 3.300 15.196 ( -0.291 -0.168 7.356) 7.363 17.912 ( 16.293 9.407 -3.437) 19.125 ======================= Grid point 284 (43/213) ======================= q-point: (-0.25 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.157 ( -27.499 -15.876 -13.996) 34.700 3.515 ( -28.963 -16.722 -18.503) 38.221 5.486 ( 7.598 4.387 -29.537) 30.813 6.093 ( -6.394 -3.691 18.625) 20.035 7.179 ( -48.345 -27.912 23.466) 60.555 8.390 ( -20.109 -11.610 14.215) 27.226 9.207 ( -20.010 -11.553 -7.223) 24.208 9.268 ( 4.720 2.725 28.288) 28.808 10.126 ( -3.545 -2.046 -1.632) 4.406 11.727 ( -20.769 -11.991 -9.057) 25.635 13.704 ( 15.686 9.056 -17.445) 25.147 14.047 ( 1.116 0.644 0.934) 1.591 14.250 ( 1.859 1.073 -0.701) 2.258 15.177 ( -1.783 -1.029 14.073) 14.223 18.247 ( 11.820 6.824 -8.230) 15.938 ======================= Grid point 285 (44/213) ======================= q-point: (-0.19 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.466 ( -30.583 -17.657 -5.929) 35.808 2.771 ( -33.404 -19.286 -8.815) 39.566 5.478 ( -23.887 -13.791 -4.262) 27.910 5.940 ( -6.395 -3.692 14.150) 15.961 6.017 ( -33.712 -19.464 2.777) 39.026 8.084 ( -4.612 -2.663 12.368) 13.466 8.758 ( -17.513 -10.111 -7.673) 21.629 9.253 ( -6.399 -3.694 25.341) 26.397 10.113 ( 0.581 0.335 6.628) 6.661 11.387 ( -5.491 -3.170 -2.047) 6.663 14.033 ( 11.512 6.646 -21.451) 25.235 14.072 ( 0.966 0.558 -0.345) 1.168 14.286 ( 1.170 0.676 0.651) 1.500 15.106 ( -4.065 -2.347 20.544) 21.074 18.458 ( 5.591 3.228 -16.579) 17.791 ======================= Grid point 286 (45/213) ======================= q-point: (-0.12 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.741 ( -29.704 -17.149 8.081) 35.238 1.974 ( -32.873 -18.979 9.008) 39.012 4.202 ( -64.763 -37.391 41.136) 85.350 5.765 ( -6.148 -3.550 -37.719) 38.382 5.793 ( -6.124 -3.535 7.578) 10.364 8.195 ( 12.496 7.215 11.295) 18.324 8.401 ( -12.291 -7.096 -6.631) 15.665 9.028 ( -8.342 -4.816 29.456) 30.991 10.156 ( 5.152 2.975 18.848) 19.765 11.479 ( 11.735 6.775 9.635) 16.627 14.090 ( 0.582 0.336 -1.356) 1.514 14.228 ( 4.862 2.807 -19.570) 20.359 14.306 ( 0.587 0.339 1.719) 1.848 15.006 ( -3.792 -2.190 22.616) 23.037 18.464 ( -6.989 -4.035 -32.931) 33.905 ======================= Grid point 287 (46/213) ======================= q-point: (-0.06 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( -16.311 -9.417 34.663) 39.450 1.327 ( -17.872 -10.318 41.655) 46.487 2.667 ( -63.034 -36.393 53.384) 90.264 5.563 ( -9.625 -5.557 -29.616) 31.633 5.645 ( -6.578 -3.798 -0.549) 7.615 8.195 ( -4.909 -2.834 -4.030) 6.955 8.316 ( -6.060 -3.499 -1.784) 7.221 9.233 ( 22.147 12.787 -2.657) 25.711 10.584 ( 37.591 21.703 63.736) 77.113 11.997 ( 43.400 25.057 39.601) 63.873 14.099 ( 0.208 0.120 -2.065) 2.079 14.275 ( -0.012 -0.007 -8.587) 8.587 14.315 ( 0.124 0.071 2.364) 2.369 14.942 ( -1.828 -1.056 15.305) 15.450 17.905 ( -50.193 -28.979 -63.043) 85.636 ======================= Grid point 289 (47/213) ======================= q-point: ( 0.06 0.06 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.866 ( 37.993 9.721 39.025) 55.326 2.003 ( 44.569 38.328 -3.700) 58.900 3.538 ( 13.145 71.942 43.075) 84.876 5.367 ( -14.831 6.280 -18.645) 24.638 6.078 ( 19.824 7.756 -13.269) 25.084 8.157 ( -9.569 -5.369 -6.878) 12.950 8.465 ( 11.363 6.157 2.121) 13.097 8.975 ( -2.951 -2.470 33.783) 34.001 10.230 ( -2.878 -9.825 29.688) 31.403 11.571 ( -8.016 -15.156 13.903) 22.074 14.101 ( 0.291 -0.377 -1.619) 1.688 14.223 ( -4.971 -4.175 -15.866) 17.142 14.299 ( -1.221 0.407 0.763) 1.496 15.034 ( 6.991 3.831 21.905) 23.311 18.367 ( 4.712 13.601 -40.966) 43.421 ======================= Grid point 290 (48/213) ======================= q-point: ( 0.12 0.06 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.666 ( 42.916 4.940 33.509) 54.672 3.259 ( 47.893 38.830 -8.932) 62.300 4.571 ( 25.299 61.625 25.854) 71.457 5.210 ( -8.748 4.029 -21.022) 23.123 6.424 ( 12.351 4.509 -3.543) 13.618 7.895 ( -10.450 -4.454 -8.315) 14.078 8.799 ( 14.713 9.420 6.194) 18.536 9.018 ( -0.284 8.117 27.170) 28.358 10.227 ( 5.396 0.906 11.687) 12.904 11.417 ( 1.792 -0.793 4.056) 4.504 14.008 ( -9.882 -9.137 -19.357) 23.575 14.105 ( -0.982 -0.042 -0.967) 1.379 14.283 ( -1.417 1.359 -0.974) 2.192 15.235 ( 10.016 3.741 24.688) 26.903 18.401 ( -5.011 -2.433 -24.682) 25.303 ======================= Grid point 291 (49/213) ======================= q-point: ( 0.19 0.06 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.452 ( 42.665 -0.765 30.883) 52.675 4.423 ( 35.000 43.170 0.345) 55.577 5.120 ( -2.827 0.939 -23.562) 23.750 5.640 ( 30.587 40.298 2.446) 50.650 6.653 ( 8.956 8.765 10.537) 16.373 7.716 ( -8.725 2.147 -19.988) 21.915 8.916 ( -4.129 -2.677 26.032) 26.493 9.280 ( 13.750 17.995 1.986) 22.734 10.374 ( 8.694 1.938 9.813) 13.252 11.672 ( 19.237 13.252 -0.103) 23.360 13.684 ( -13.630 -12.364 -20.249) 27.362 14.077 ( -2.470 0.265 0.501) 2.534 14.280 ( -1.165 2.521 -1.500) 3.156 15.429 ( 8.430 0.959 24.484) 25.912 18.194 ( -10.908 -8.847 -17.289) 22.275 ======================= Grid point 292 (50/213) ======================= q-point: ( 0.25 0.06 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.141 ( 38.393 -5.860 28.876) 48.396 5.045 ( -0.364 -0.062 -18.594) 18.597 5.407 ( 19.547 42.491 4.940) 47.032 6.216 ( 6.831 2.333 1.011) 7.289 7.117 ( 19.639 26.956 2.280) 33.430 7.670 ( 2.474 9.081 -26.852) 28.453 8.798 ( -3.841 -2.454 19.000) 19.539 9.725 ( 13.742 19.660 0.778) 23.999 10.582 ( 11.989 3.982 8.620) 15.294 12.285 ( 29.048 17.457 1.504) 33.923 13.286 ( -15.498 -14.129 -17.525) 27.330 14.026 ( -3.804 0.973 0.340) 3.941 14.288 ( -1.547 3.323 -0.847) 3.762 15.539 ( 4.815 -2.503 22.982) 23.614 17.853 ( -14.812 -12.573 -14.061) 23.984 ======================= Grid point 293 (51/213) ======================= q-point: ( 0.31 0.06 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.677 ( 29.897 -8.378 24.993) 39.858 4.987 ( 1.014 -11.107 -19.476) 22.444 6.028 ( -2.539 39.602 11.830) 41.409 6.161 ( -4.939 -1.993 12.881) 13.939 7.483 ( 3.725 15.967 -24.311) 29.323 8.205 ( 31.434 18.262 -13.743) 38.865 8.778 ( 2.488 1.984 6.823) 7.529 10.147 ( 10.707 19.507 0.099) 22.253 10.892 ( 16.246 7.356 6.304) 18.915 12.804 ( -6.431 -10.886 -16.125) 20.491 13.022 ( 18.741 9.470 9.299) 22.964 13.971 ( -4.066 2.388 -0.335) 4.728 14.287 ( -2.646 3.525 0.308) 4.419 15.562 ( 2.689 -4.139 19.611) 20.223 17.424 ( -17.439 -14.970 -12.556) 26.189 ======================= Grid point 294 (52/213) ======================= q-point: ( 0.38 0.06 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.844 ( -0.276 -18.019 -16.568) 24.480 5.013 ( 16.532 -7.492 18.931) 26.226 5.912 ( -8.672 -5.063 17.479) 20.158 6.334 ( -12.529 35.430 -2.270) 37.648 7.749 ( 7.020 15.407 -2.185) 17.072 8.871 ( 22.657 8.252 -19.617) 31.085 8.937 ( 12.541 9.000 -2.310) 15.608 10.482 ( 5.089 17.416 -0.529) 18.152 11.256 ( 13.675 6.370 -1.332) 15.145 12.485 ( -5.978 -11.343 -9.618) 16.028 13.444 ( 11.806 1.482 17.095) 20.828 13.943 ( -3.271 5.343 -0.799) 6.315 14.265 ( -3.537 3.140 1.330) 4.913 15.608 ( 7.198 -0.967 13.007) 14.897 16.947 ( -17.781 -15.648 -11.401) 26.287 ======================= Grid point 295 (53/213) ======================= q-point: ( 0.44 0.06 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.619 ( -0.980 -22.700 -12.317) 25.845 5.103 ( -1.809 0.487 7.552) 7.780 5.761 ( -2.145 -6.206 8.040) 10.380 6.406 ( -14.066 26.802 -2.009) 30.335 8.009 ( 5.905 12.858 15.317) 20.852 9.128 ( 9.015 3.293 -13.510) 16.572 9.373 ( 14.830 6.943 -9.306) 18.835 10.664 ( -3.079 13.964 -1.038) 14.337 11.401 ( 1.994 -2.083 -14.476) 14.760 12.475 ( 9.997 -2.475 -1.740) 10.445 13.421 ( -6.116 -11.088 22.670) 25.966 13.953 ( -3.459 7.702 -0.258) 8.447 14.235 ( -3.633 3.438 1.625) 5.259 15.769 ( 6.146 -1.189 4.744) 7.855 16.559 ( -5.852 -9.220 -7.978) 13.524 ======================= Grid point 296 (54/213) ======================= q-point: (-0.50 0.06 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.366 ( -1.171 -22.749 -13.490) 26.474 5.012 ( -9.782 4.786 -0.769) 10.917 5.658 ( -7.223 -0.293 -6.799) 9.924 6.407 ( -9.540 14.721 7.722) 19.167 8.236 ( 6.844 10.137 21.990) 25.163 9.261 ( 3.561 -0.870 -11.788) 12.345 9.491 ( -4.123 -2.706 -0.016) 4.931 10.646 ( -12.676 9.622 -1.566) 15.991 11.472 ( 8.778 0.756 -19.855) 21.722 12.458 ( -9.792 -15.131 2.382) 18.180 13.237 ( 1.435 -4.700 17.287) 17.972 13.985 ( -2.277 8.213 0.650) 8.547 14.208 ( -3.629 4.424 0.731) 5.768 15.603 ( -12.695 -11.588 -2.768) 17.410 16.714 ( 20.448 4.976 -0.867) 21.062 ======================= Grid point 297 (55/213) ======================= q-point: (-0.44 0.06 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.097 ( -3.825 -22.651 -15.435) 27.676 4.899 ( -10.905 9.852 -9.379) 17.434 5.474 ( -15.901 4.763 -18.747) 25.040 6.372 ( -5.487 4.446 16.948) 18.360 8.459 ( 7.796 6.677 23.911) 26.021 9.104 ( -15.820 -10.491 -3.853) 19.369 9.360 ( -2.581 -3.956 5.402) 7.176 10.423 ( -20.562 5.391 -2.509) 21.404 11.430 ( -20.633 -14.715 0.987) 25.362 12.169 ( 6.200 -3.758 -17.585) 19.021 13.252 ( 0.336 -4.772 8.611) 9.851 14.020 ( -1.975 5.400 2.389) 6.226 14.214 ( -2.443 7.509 -0.937) 7.952 15.293 ( -7.729 -8.262 -0.947) 11.353 17.186 ( 23.842 6.225 -0.351) 24.644 ======================= Grid point 298 (56/213) ======================= q-point: (-0.38 0.06 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.744 ( -10.330 -22.144 -12.822) 27.595 4.763 ( -26.060 19.626 -22.330) 39.534 5.270 ( -5.198 -0.557 -21.176) 21.812 6.302 ( -4.878 -0.016 20.121) 20.704 8.432 ( -20.668 -9.306 8.046) 24.052 8.823 ( 3.250 -4.295 20.289) 20.992 9.205 ( -9.214 -8.937 14.419) 19.305 10.049 ( -25.484 2.505 -2.859) 25.765 10.713 ( -29.845 -17.032 1.373) 34.390 12.319 ( -0.522 -1.168 -22.149) 22.186 13.192 ( 5.109 -4.261 0.649) 6.684 14.036 ( -0.841 3.166 2.584) 4.172 14.255 ( -2.501 8.242 -1.859) 8.812 15.184 ( 0.311 -2.346 4.850) 5.397 17.647 ( 21.527 4.612 -2.235) 22.129 ======================= Grid point 299 (57/213) ======================= q-point: (-0.31 0.06 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.282 ( -17.673 -19.002 -6.349) 26.716 4.315 ( -45.159 19.795 -26.227) 55.848 5.317 ( 9.549 -3.173 -23.955) 25.982 6.202 ( -6.428 0.192 17.727) 18.857 7.731 ( -40.067 -18.975 14.812) 46.742 8.609 ( -19.528 -16.776 15.310) 29.953 9.086 ( 6.955 -5.821 22.825) 24.561 9.614 ( -25.194 3.065 0.070) 25.380 10.236 ( -11.920 -2.935 -3.776) 12.843 12.014 ( -22.340 -8.469 -11.059) 26.327 13.436 ( 19.408 1.653 -13.334) 23.605 14.057 ( -0.200 2.568 1.699) 3.086 14.288 ( -1.950 5.867 -2.078) 6.522 15.194 ( 0.338 0.685 11.749) 11.774 18.033 ( 17.616 2.538 -5.859) 18.737 ======================= Grid point 300 (58/213) ======================= q-point: (-0.25 0.06 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.747 ( -24.566 -11.142 3.875) 27.251 3.628 ( -52.549 16.826 -22.197) 59.475 5.440 ( 8.176 -7.832 -23.912) 26.457 6.044 ( -14.371 -5.274 14.920) 21.377 6.678 ( -49.531 -16.772 21.147) 56.407 8.153 ( -11.448 -11.445 7.256) 17.740 9.005 ( -12.745 -5.787 2.643) 14.244 9.316 ( -8.801 -0.413 18.014) 20.054 10.142 ( -2.041 3.202 3.815) 5.382 11.552 ( -17.999 -4.734 -5.751) 19.479 13.794 ( 18.159 0.665 -18.662) 26.047 14.080 ( 0.098 2.018 0.367) 2.054 14.306 ( -1.124 2.887 -1.832) 3.599 15.182 ( -3.599 2.276 18.492) 18.976 18.316 ( 12.423 0.284 -11.833) 17.159 ======================= Grid point 301 (59/213) ======================= q-point: (-0.19 0.06 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.221 ( -29.479 4.497 19.358) 35.553 2.826 ( -56.059 15.903 -14.805) 60.123 4.994 ( -59.791 -27.296 29.998) 72.249 5.501 ( 2.010 -18.627 -14.719) 23.826 6.204 ( -14.343 12.687 -5.395) 19.895 8.016 ( 5.455 -4.653 5.662) 9.136 8.678 ( -18.448 2.303 -1.210) 18.630 9.137 ( -9.001 -6.706 25.393) 27.763 10.149 ( -1.009 3.064 9.756) 10.275 11.382 ( 1.293 1.456 2.599) 3.248 14.058 ( 9.792 -1.007 -14.246) 17.316 14.108 ( 3.150 0.712 -6.078) 6.882 14.308 ( -0.411 0.166 -1.254) 1.330 15.118 ( -6.781 3.717 23.109) 24.368 18.461 ( 4.209 -2.228 -22.122) 22.629 ======================= Grid point 306 (60/213) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.841 ( 29.533 12.092 24.091) 39.984 4.058 ( 48.673 38.382 -19.832) 65.081 5.250 ( -9.848 0.990 -20.469) 22.737 5.777 ( 8.228 45.769 19.137) 50.286 6.580 ( 13.402 17.528 8.194) 23.537 7.922 ( -7.953 8.204 -6.028) 12.918 8.946 ( 0.793 3.645 16.827) 17.235 9.278 ( 7.730 17.409 8.332) 20.791 10.240 ( 7.089 0.094 7.823) 10.558 11.536 ( 11.092 13.002 -2.094) 17.218 13.768 ( -11.399 -14.229 -19.224) 26.494 14.104 ( -0.033 -0.037 0.359) 0.362 14.324 ( -0.014 2.398 -2.757) 3.654 15.280 ( 8.194 0.509 22.576) 24.023 18.279 ( -9.159 -9.255 -15.478) 20.226 ======================= Grid point 307 (61/213) ======================= q-point: ( 0.19 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.477 ( 32.543 3.457 25.711) 41.618 5.084 ( -4.818 -2.033 -19.234) 19.933 5.277 ( 40.894 36.449 -17.395) 57.476 6.173 ( 3.820 10.404 9.619) 14.676 7.132 ( 15.416 38.507 14.289) 43.870 7.875 ( -10.043 13.322 -18.209) 24.696 8.857 ( -5.879 -2.602 21.378) 22.324 9.717 ( 13.711 24.066 1.343) 27.730 10.407 ( 10.870 2.133 6.751) 12.972 12.007 ( 21.922 18.466 -1.555) 28.705 13.385 ( -13.643 -16.630 -17.385) 27.658 14.094 ( -1.823 1.277 0.883) 2.394 14.355 ( -0.656 4.688 -2.751) 5.475 15.396 ( 6.678 -4.155 21.667) 23.050 17.962 ( -12.964 -13.761 -12.326) 22.569 ======================= Grid point 308 (62/213) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.043 ( 30.668 -3.584 26.195) 40.492 4.945 ( -4.132 -6.717 -19.260) 20.812 6.129 ( 5.672 -0.591 4.637) 7.350 6.359 ( 15.523 39.014 4.822) 42.265 7.697 ( -1.905 26.378 -11.827) 28.971 7.961 ( 13.177 18.686 -12.746) 26.178 8.783 ( -0.936 1.873 13.441) 13.603 10.199 ( 11.136 25.741 0.594) 28.053 10.681 ( 15.101 6.506 6.398) 17.644 12.593 ( 21.944 8.917 -3.545) 23.951 12.982 ( -10.337 -12.586 -8.295) 18.277 14.071 ( -3.146 3.353 0.638) 4.642 14.388 ( -2.345 6.309 -1.819) 6.972 15.434 ( 4.775 -7.520 19.716) 21.635 17.549 ( -15.570 -17.021 -11.040) 25.574 ======================= Grid point 309 (63/213) ======================= q-point: ( 0.31 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.435 ( 20.099 -14.407 20.258) 31.968 4.843 ( 1.467 -2.445 -11.168) 11.526 5.990 ( -7.503 -8.429 16.310) 19.833 6.942 ( -6.037 42.452 0.039) 42.879 7.853 ( 1.660 19.131 -15.916) 24.942 8.514 ( 24.429 11.063 -12.907) 29.762 8.875 ( 5.496 8.311 1.178) 10.033 10.616 ( 5.899 25.227 -0.499) 25.912 11.057 ( 16.753 9.143 4.174) 19.537 12.469 ( -9.403 -19.100 -13.794) 25.367 13.202 ( 17.698 4.820 13.249) 22.627 14.065 ( -2.849 6.776 0.059) 7.351 14.392 ( -4.731 6.553 -0.436) 8.094 15.449 ( 6.584 -6.431 15.146) 17.723 17.074 ( -16.789 -18.958 -10.451) 27.395 ======================= Grid point 310 (64/213) ======================= q-point: ( 0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.400 ( 1.399 -20.308 0.513) 20.362 4.998 ( 10.649 1.619 9.333) 14.252 5.769 ( -6.490 -7.675 14.468) 17.616 7.061 ( -20.818 33.824 -11.635) 41.387 8.104 ( 2.088 18.437 8.076) 20.237 8.951 ( 15.552 1.024 -16.323) 22.569 9.173 ( 15.680 13.028 -8.947) 22.263 10.905 ( -1.268 22.727 -1.433) 22.808 11.336 ( 4.424 1.031 -6.368) 7.822 12.254 ( 6.391 -10.252 -4.046) 12.740 13.348 ( 1.425 -10.448 19.725) 22.367 14.114 ( -2.706 10.796 0.466) 11.140 14.363 ( -5.312 6.278 0.630) 8.247 15.578 ( 12.201 -2.211 8.123) 14.823 16.600 ( -13.520 -17.829 -9.380) 24.262 ======================= Grid point 311 (65/213) ======================= q-point: ( 0.44 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.191 ( -1.972 -17.558 -3.547) 18.021 5.106 ( -0.242 -0.867 9.509) 9.551 5.663 ( 1.719 -3.332 9.611) 10.317 6.970 ( -24.381 27.874 -14.624) 39.815 8.285 ( 0.971 12.749 15.844) 20.360 9.147 ( 7.967 -1.310 -11.675) 14.194 9.498 ( 4.722 5.809 -7.467) 10.574 11.026 ( -11.095 20.570 -0.310) 23.374 11.318 ( 4.456 -5.535 -17.582) 18.963 12.360 ( 5.655 -9.490 0.960) 11.089 13.156 ( -2.435 -12.998 21.503) 25.244 14.160 ( -5.109 11.543 1.462) 12.708 14.345 ( -4.516 7.407 0.894) 8.721 15.645 ( -3.945 -10.879 -0.459) 11.581 16.416 ( 11.804 -4.735 -3.622) 13.224 ======================= Grid point 313 (66/213) ======================= q-point: (-0.50 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.982 ( -3.818 -13.769 -5.465) 15.298 5.025 ( -4.047 -2.744 3.606) 6.075 5.709 ( 0.552 4.046 1.838) 4.477 6.775 ( -25.782 21.374 -10.217) 35.014 8.421 ( 3.650 6.512 16.758) 18.346 9.189 ( -1.808 -6.216 -9.165) 11.221 9.422 ( -10.100 -3.030 2.578) 10.855 10.905 ( -21.286 13.915 -0.422) 25.434 11.474 ( 6.959 -0.804 -13.178) 14.924 12.073 ( -9.868 -19.192 -1.466) 21.630 13.147 ( 6.206 -4.612 12.426) 14.636 14.160 ( -6.013 7.331 2.431) 9.788 14.370 ( -3.461 11.758 0.728) 12.278 15.341 ( -9.953 -13.381 -2.552) 16.871 16.783 ( 25.480 1.461 -0.868) 25.537 ======================= Grid point 314 (67/213) ======================= q-point: (-0.44 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.754 ( -8.789 -9.748 -3.613) 13.614 4.971 ( 1.313 -1.709 -5.259) 5.683 5.692 ( -14.650 13.737 -13.957) 24.457 6.517 ( -20.649 10.898 2.941) 23.533 8.536 ( 3.505 -0.157 13.230) 13.687 8.863 ( -18.191 -12.794 0.254) 22.241 9.260 ( -6.348 -6.076 9.243) 12.754 10.584 ( -27.216 8.105 -0.466) 28.402 11.072 ( -29.380 -16.101 5.952) 34.028 12.167 ( 17.484 2.668 -23.785) 29.640 13.117 ( -2.345 -7.609 7.087) 10.659 14.119 ( -4.310 4.163 2.464) 6.479 14.430 ( -4.887 11.805 -0.172) 12.778 15.139 ( -0.369 -6.264 2.765) 6.857 17.255 ( 25.500 0.741 -2.104) 25.598 ======================= Grid point 315 (68/213) ======================= q-point: (-0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.465 ( -15.650 -4.108 3.053) 16.465 5.031 ( 4.023 1.608 -14.211) 14.857 5.419 ( -34.803 19.353 -28.937) 49.226 6.320 ( -8.446 1.683 15.464) 17.701 8.197 ( -30.550 -12.553 3.323) 33.195 8.641 ( -1.683 -15.312 12.936) 20.116 9.002 ( -7.973 -9.415 18.651) 22.363 10.144 ( -28.448 5.208 1.612) 28.965 10.492 ( -20.988 -3.782 -0.828) 21.342 12.288 ( -11.135 -0.488 -15.070) 18.744 13.108 ( 14.019 -3.728 -5.367) 15.467 14.102 ( -1.834 2.787 2.016) 3.898 14.423 ( -5.735 6.304 -2.551) 8.896 15.167 ( 4.096 1.504 10.969) 11.805 17.683 ( 22.559 -0.747 -4.883) 23.093 ======================= Grid point 316 (69/213) ======================= q-point: (-0.31 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.136 ( -21.524 5.394 12.685) 25.559 4.790 ( -50.848 25.119 -25.683) 62.259 5.208 ( 7.692 -6.225 -21.231) 23.424 6.211 ( -7.085 -0.414 13.066) 14.870 7.362 ( -45.756 -15.864 16.607) 51.197 8.235 ( -14.080 -18.806 -0.303) 23.495 8.956 ( 5.264 -5.931 20.300) 21.794 9.693 ( -27.099 2.960 2.870) 27.411 10.264 ( -7.429 4.958 1.927) 9.137 11.912 ( -24.615 -0.573 -6.021) 25.347 13.435 ( 21.375 -1.385 -16.027) 26.752 14.103 ( -0.637 1.312 1.243) 1.917 14.375 ( -3.909 1.646 -3.335) 5.395 15.252 ( 0.599 5.332 17.726) 18.521 18.031 ( 18.278 -2.158 -9.169) 20.563 ======================= Grid point 324 (70/213) ======================= q-point: ( 0.19 0.19 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.584 ( 21.262 6.453 18.137) 28.682 4.983 ( -7.046 -5.761 -16.062) 18.461 5.868 ( 31.577 14.729 -17.675) 39.070 6.364 ( 12.306 16.605 8.238) 22.249 7.950 ( 8.162 36.135 8.413) 37.989 8.224 ( -15.357 18.233 -9.134) 25.529 8.853 ( -3.494 4.401 17.685) 18.556 10.223 ( 15.678 23.781 3.066) 28.648 10.519 ( 12.439 11.050 2.005) 16.758 12.353 ( 15.621 11.776 -7.340) 20.894 13.041 ( -11.745 -14.405 -9.109) 20.699 14.127 ( 0.311 1.995 1.394) 2.453 14.468 ( 1.612 6.266 -3.504) 7.358 15.265 ( 3.978 -8.309 17.214) 19.524 17.636 ( -14.424 -18.033 -8.172) 24.496 ======================= Grid point 325 (71/213) ======================= q-point: ( 0.25 0.19 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.979 ( 19.701 -3.187 20.329) 28.487 4.836 ( -3.447 -2.603 -10.816) 11.647 6.001 ( -3.090 -8.161 13.150) 15.782 7.174 ( 29.174 36.193 -12.599) 48.164 8.112 ( -12.433 13.947 -13.707) 23.172 8.380 ( 7.174 20.060 0.132) 21.305 8.923 ( 0.822 12.638 6.007) 14.017 10.705 ( 12.941 20.665 3.621) 24.650 10.916 ( 13.380 19.261 2.427) 23.578 12.403 ( -5.922 -21.392 -17.234) 28.102 12.990 ( 10.723 6.675 9.850) 16.018 14.162 ( -0.395 5.532 1.073) 5.649 14.543 ( -2.491 8.831 -2.808) 9.596 15.248 ( 5.961 -10.052 15.116) 19.107 17.163 ( -16.242 -20.500 -8.079) 27.373 ======================= Grid point 326 (72/213) ======================= q-point: ( 0.31 0.19 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.145 ( 7.685 -12.883 14.605) 20.936 4.867 ( 6.248 4.189 1.289) 7.632 5.806 ( -7.040 -9.408 15.470) 19.427 7.721 ( -11.909 31.718 -10.799) 35.560 8.245 ( 8.878 19.407 -6.583) 22.333 8.649 ( 12.839 2.861 -8.816) 15.835 9.137 ( 6.447 17.095 -6.600) 19.426 11.077 ( 6.446 14.673 -2.343) 16.197 11.320 ( 7.076 19.453 2.551) 20.857 12.066 ( -2.164 -18.668 -8.326) 20.555 13.178 ( 6.318 -7.316 15.941) 18.643 14.244 ( 0.557 10.391 0.773) 10.435 14.549 ( -6.635 8.693 -1.150) 10.997 15.318 ( 11.962 -6.109 9.765) 16.606 16.659 ( -15.705 -21.256 -8.102) 27.643 ======================= Grid point 327 (73/213) ======================= q-point: ( 0.38 0.19 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.059 ( -0.163 -12.696 9.080) 15.610 5.051 ( 6.379 3.332 10.012) 12.330 5.613 ( -2.933 -7.368 13.011) 15.237 7.686 ( -21.467 26.964 -18.073) 38.916 8.455 ( -4.691 14.031 11.121) 18.508 8.935 ( 15.005 -1.548 -14.457) 20.894 9.481 ( 9.070 17.232 -12.196) 22.976 11.161 ( 0.797 -6.942 -14.593) 16.179 11.477 ( -9.770 20.534 1.230) 22.772 12.107 ( 14.002 -3.567 3.482) 14.863 13.051 ( -3.138 -17.444 20.430) 27.047 14.361 ( -2.321 12.599 2.093) 12.981 14.516 ( -5.937 8.653 -0.231) 10.496 15.495 ( 10.224 -6.645 3.288) 12.629 16.246 ( -4.618 -15.835 -6.470) 17.718 ======================= Grid point 328 (74/213) ======================= q-point: (-0.56 0.19 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.928 ( -2.088 -7.908 6.622) 10.524 5.065 ( -4.289 -2.838 8.655) 10.068 5.622 ( 7.830 -0.920 12.040) 14.391 7.538 ( -27.101 27.520 -21.273) 44.095 8.465 ( -2.790 3.630 9.868) 10.878 9.092 ( 5.624 -3.767 -8.073) 10.535 9.614 ( -9.434 5.096 -6.616) 12.599 11.199 ( 11.651 -5.386 -18.163) 22.241 11.456 ( -13.845 19.787 0.444) 24.154 12.091 ( -10.533 -15.077 6.731) 19.585 12.942 ( 9.354 -7.494 16.781) 20.622 14.366 ( -8.174 7.519 2.201) 11.322 14.558 ( -2.654 13.599 1.752) 13.966 15.360 ( -8.525 -15.864 -2.889) 18.240 16.341 ( 22.223 -3.203 -2.041) 22.545 ======================= Grid point 329 (75/213) ======================= q-point: (-0.50 0.19 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.825 ( -4.592 -1.489 6.163) 7.829 4.941 ( -3.177 -4.676 1.910) 5.967 5.783 ( 7.680 2.764 10.732) 13.483 7.268 ( -34.706 26.070 -21.309) 48.355 8.456 ( 1.718 -3.408 7.267) 8.208 9.008 ( -8.807 -11.221 -4.014) 14.818 9.374 ( -13.593 -2.808 1.361) 13.947 11.095 ( -20.715 1.571 -0.821) 20.790 11.436 ( -22.804 -1.656 6.311) 23.719 11.837 ( 17.031 -1.253 -16.608) 23.821 13.052 ( 4.488 -3.872 10.910) 12.416 14.270 ( -8.068 3.531 1.993) 9.029 14.651 ( -4.805 13.997 2.082) 14.945 15.079 ( -3.334 -11.301 0.156) 11.784 16.776 ( 27.309 -1.853 -2.658) 27.500 ======================= Grid point 330 (76/213) ======================= q-point: (-0.44 0.19 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.717 ( -10.455 6.021 10.503) 15.996 4.900 ( 3.989 -4.039 -7.631) 9.511 5.918 ( 0.821 7.269 4.242) 8.456 6.840 ( -39.377 19.511 -15.099) 46.467 8.430 ( 0.761 -10.403 -0.241) 10.434 8.587 ( -20.580 -13.776 3.519) 25.014 9.094 ( -12.357 -9.802 9.652) 18.492 10.664 ( -25.532 0.825 4.552) 25.948 10.912 ( -28.424 -0.553 1.733) 28.482 12.264 ( 18.224 6.605 -20.861) 28.477 12.982 ( -4.857 -4.342 7.174) 9.691 14.180 ( -4.637 1.334 1.854) 5.169 14.603 ( -8.802 2.729 -2.889) 9.657 15.089 ( 6.684 3.138 10.803) 13.086 17.231 ( 26.094 -2.599 -4.934) 26.683 ======================= Grid point 341 (77/213) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.907 ( 8.251 -3.417 15.321) 17.734 4.862 ( 0.097 4.918 -0.399) 4.935 5.817 ( -5.018 -9.684 14.545) 18.180 7.785 ( 37.395 22.607 -22.398) 49.103 8.299 ( -8.754 5.983 -4.888) 11.675 8.750 ( -5.767 15.739 2.788) 16.993 9.262 ( 2.092 18.924 -3.782) 19.411 11.063 ( 8.547 15.588 2.845) 18.004 11.408 ( 11.158 24.841 2.412) 27.338 11.930 ( -5.101 -22.186 -13.046) 26.238 13.036 ( 1.847 -3.438 12.413) 13.013 14.301 ( 3.815 7.961 1.353) 8.931 14.750 ( -2.407 11.496 -3.687) 12.311 15.047 ( 7.883 -9.040 9.943) 15.579 16.722 ( -16.428 -22.293 -5.456) 28.225 ======================= Grid point 342 (78/213) ======================= q-point: ( 0.31 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.935 ( 2.157 -7.313 17.257) 18.866 4.994 ( 5.769 7.804 6.558) 11.713 5.608 ( -5.985 -9.953 14.001) 18.191 8.194 ( -10.647 15.649 -10.517) 21.653 8.572 ( 26.736 4.326 -20.076) 33.713 8.732 ( -9.544 12.090 5.074) 16.217 9.557 ( 6.400 23.517 -12.882) 27.568 11.104 ( -6.293 -12.969 -14.217) 20.247 11.778 ( 3.971 20.427 4.383) 21.266 11.860 ( 9.358 3.480 5.829) 11.561 12.919 ( -2.856 -17.145 17.131) 24.405 14.472 ( 3.572 11.228 1.840) 11.925 14.744 ( -8.740 10.343 -1.596) 13.634 15.197 ( 14.869 -5.988 4.588) 16.673 16.226 ( -13.153 -20.278 -5.711) 24.836 ======================= Grid point 343 (79/213) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.882 ( -0.035 -4.802 17.176) 17.835 5.124 ( -1.761 3.542 9.816) 10.583 5.476 ( 3.791 -5.783 12.165) 13.993 8.164 ( -13.366 19.814 -16.456) 29.018 8.587 ( -7.689 -1.456 2.003) 8.078 8.951 ( 7.700 3.050 -10.887) 13.679 9.854 ( -4.448 17.652 -13.629) 22.740 10.887 ( 8.170 -16.069 -18.582) 25.889 11.881 ( -11.372 15.125 3.444) 19.234 12.109 ( 2.466 3.552 10.840) 11.670 12.694 ( 4.145 -15.656 18.444) 24.545 14.579 ( -5.766 7.576 2.957) 9.970 14.736 ( -2.720 13.250 0.136) 13.527 15.288 ( 0.905 -13.168 -1.171) 13.250 15.987 ( 8.671 -9.002 -3.682) 13.030 ======================= Grid point 345 (80/213) ======================= q-point: (-0.56 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.861 ( 0.293 0.867 15.445) 15.472 5.008 ( -8.311 -2.180 6.375) 10.699 5.613 ( 11.464 -0.236 13.795) 17.938 8.087 ( -23.601 25.756 -22.621) 41.619 8.427 ( -4.742 -6.729 0.363) 8.240 8.975 ( -1.232 -8.490 -2.645) 8.978 9.661 ( -20.459 -1.770 -9.491) 22.623 11.118 ( 17.920 -2.316 -16.924) 24.757 11.737 ( -11.128 4.580 3.889) 12.647 11.876 ( -21.646 -2.255 8.483) 23.358 12.854 ( 15.163 -0.704 14.695) 21.127 14.469 ( -10.476 2.657 1.685) 10.938 14.868 ( -1.345 15.909 4.222) 16.514 15.034 ( -7.448 -15.314 -3.060) 17.302 16.275 ( 25.285 -3.119 -3.412) 25.704 ======================= Grid point 359 (81/213) ======================= q-point: ( 0.31 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.845 ( -0.261 -1.722 21.038) 21.110 5.170 ( 4.985 8.730 9.316) 13.706 5.404 ( -5.588 -9.411 11.998) 16.240 8.427 ( 0.283 7.024 -6.805) 9.784 8.541 ( 6.213 -2.284 -8.931) 11.117 8.965 ( 0.157 5.974 -11.355) 12.831 10.061 ( 11.075 23.594 -15.931) 30.547 10.675 ( -12.494 -23.636 -18.545) 32.537 12.060 ( 12.615 12.816 11.191) 21.181 12.139 ( 0.083 12.312 8.111) 14.743 12.528 ( -8.404 -19.074 16.745) 26.737 14.665 ( 4.306 6.388 3.456) 8.444 14.948 ( -3.359 6.707 -0.644) 7.528 15.079 ( 5.537 -3.563 -1.106) 6.676 15.882 ( -7.581 -11.259 -3.729) 14.076 ======================= Grid point 542 (82/213) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 213 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.249 ( -0.000 0.000 50.780) 50.780 2.249 ( 0.000 0.000 50.780) 50.780 3.145 ( -0.000 0.000 74.064) 74.064 5.207 ( 0.000 -0.000 -17.822) 17.822 5.207 ( 0.000 -0.000 -17.822) 17.822 8.147 ( -0.000 -0.000 -1.390) 1.390 8.147 ( -0.000 0.000 -1.390) 1.390 8.530 ( 0.000 0.000 -51.988) 51.988 11.565 ( 0.000 0.000 14.883) 14.883 14.052 ( 0.000 0.000 -2.212) 2.212 14.052 ( 0.000 -0.000 -2.212) 2.212 14.365 ( 0.000 0.000 2.355) 2.355 14.365 ( 0.000 -0.000 2.355) 2.355 14.901 ( 0.000 0.000 3.232) 3.232 16.086 ( 0.000 0.000 3.306) 3.306 ======================= Grid point 543 (83/213) ======================= q-point: ( 0.06 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.992 ( 5.105 2.947 41.429) 41.846 2.771 ( 26.336 15.205 48.054) 56.868 3.579 ( 28.947 16.713 63.364) 71.640 4.927 ( -10.649 -6.148 -21.969) 25.177 5.608 ( 19.805 11.434 -15.714) 27.747 7.938 ( -11.308 -6.529 -18.280) 22.464 8.319 ( 9.999 5.773 -1.777) 11.682 8.743 ( 15.857 9.155 -27.781) 33.273 11.400 ( -14.073 -8.125 20.421) 26.098 12.850 ( -60.682 -35.035 33.197) 77.536 14.058 ( 0.483 0.279 -2.082) 2.155 14.094 ( -11.032 -6.369 -8.700) 15.426 14.344 ( -1.379 -0.796 2.188) 2.707 15.313 ( 14.193 8.195 16.279) 23.100 16.918 ( 42.508 24.542 -31.249) 58.187 ======================= Grid point 544 (84/213) ======================= q-point: ( 0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.539 ( 36.881 21.293 11.745) 44.176 3.449 ( 30.232 17.455 42.739) 55.184 4.361 ( 35.761 20.647 47.008) 62.569 4.714 ( -7.229 -4.174 -24.557) 25.937 6.071 ( 18.171 10.491 -16.252) 26.539 7.665 ( -10.864 -6.272 -19.058) 22.816 8.607 ( 14.149 8.169 -2.493) 16.527 9.209 ( 21.623 12.484 -4.607) 25.390 10.944 ( -20.935 -12.087 32.080) 40.168 11.856 ( -24.412 -14.094 24.500) 37.347 13.785 ( -14.480 -8.360 -17.639) 24.305 14.074 ( 0.759 0.438 -1.508) 1.744 14.301 ( -2.100 -1.212 1.538) 2.871 15.632 ( 12.886 7.440 23.645) 27.937 17.610 ( 16.479 9.514 -35.663) 40.422 ======================= Grid point 545 (85/213) ======================= q-point: ( 0.19 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.544 ( 45.549 26.298 -5.133) 52.845 4.166 ( 29.491 17.027 36.898) 50.210 4.591 ( -2.735 -1.579 -25.412) 25.608 5.189 ( 31.821 18.372 23.206) 43.458 6.453 ( 15.312 8.840 -16.042) 23.874 7.461 ( -6.172 -3.563 -3.630) 7.998 8.976 ( 16.879 9.745 -3.070) 19.731 9.599 ( 6.742 3.892 20.683) 22.100 10.611 ( -4.749 -2.742 18.375) 19.176 11.582 ( 1.391 0.803 8.858) 9.002 13.431 ( -15.228 -8.792 -22.919) 28.887 14.084 ( -0.252 -0.145 -0.194) 0.350 14.254 ( -1.606 -0.927 0.189) 1.864 15.902 ( 9.531 5.503 25.999) 28.232 17.779 ( -0.509 -0.294 -28.808) 28.814 ======================= Grid point 546 (86/213) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.506 ( -0.067 -0.039 -21.498) 21.498 4.601 ( 42.004 24.251 -7.807) 49.127 4.893 ( 26.990 15.582 27.661) 41.670 5.725 ( 12.621 7.286 -14.699) 20.699 6.916 ( 24.743 14.286 -9.787) 30.201 7.356 ( -2.712 -1.566 19.444) 19.695 9.393 ( 18.084 10.441 -3.298) 21.141 9.499 ( -11.211 -6.473 32.715) 35.183 10.659 ( 5.981 3.453 5.522) 8.842 11.941 ( 26.634 15.377 0.411) 30.757 13.072 ( -14.931 -8.620 -23.623) 29.245 14.049 ( -2.663 -1.537 1.066) 3.254 14.238 ( 0.217 0.125 -0.988) 1.019 16.066 ( 4.091 2.362 25.839) 26.268 17.644 ( -10.043 -5.798 -22.916) 25.683 ======================= Grid point 547 (87/213) ======================= q-point: ( 0.31 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.502 ( -0.074 -0.043 -24.607) 24.607 5.334 ( 13.196 7.619 -7.182) 16.845 5.499 ( 23.615 13.634 26.625) 38.111 6.004 ( 18.460 10.658 -29.310) 36.242 7.180 ( -2.223 -1.284 10.052) 10.375 7.682 ( 28.692 16.565 8.509) 34.205 9.220 ( -10.661 -6.155 27.379) 30.020 9.815 ( 17.260 9.965 -3.202) 20.186 10.862 ( 11.180 6.455 2.916) 13.235 12.563 ( 6.748 3.896 -12.161) 14.443 12.851 ( 12.971 7.489 -7.865) 16.917 13.972 ( -3.461 -1.998 0.905) 4.097 14.250 ( 0.558 0.322 -0.611) 0.888 16.091 ( -1.799 -1.039 23.847) 23.938 17.334 ( -15.716 -9.074 -18.971) 26.253 ======================= Grid point 548 (88/213) ======================= q-point: ( 0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.493 ( -0.924 -0.534 -24.312) 24.335 5.318 ( -8.434 -4.869 -19.968) 22.216 5.995 ( 18.264 10.545 23.296) 31.424 6.357 ( 1.615 0.933 8.620) 8.819 7.333 ( 20.199 11.662 -1.077) 23.349 8.310 ( 22.688 13.099 -6.650) 27.029 9.046 ( -3.237 -1.869 18.761) 19.129 10.187 ( 13.693 7.905 -2.956) 16.085 11.142 ( 10.284 5.937 0.588) 11.889 12.374 ( -7.746 -4.472 -15.666) 18.040 13.508 ( 27.330 15.779 6.437) 32.207 13.897 ( -2.717 -1.569 0.257) 3.148 14.257 ( -0.118 -0.068 0.326) 0.353 16.005 ( -4.445 -2.566 19.508) 20.171 16.923 ( -18.565 -10.718 -16.189) 26.863 ======================= Grid point 549 (89/213) ======================= q-point: ( 0.44 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.447 ( -3.181 -1.836 -23.126) 23.416 5.056 ( -12.764 -7.369 -19.510) 24.452 6.166 ( -13.330 -7.696 22.411) 27.187 6.360 ( 12.612 7.281 20.246) 24.940 7.946 ( 26.087 15.062 -1.422) 30.157 8.719 ( 12.005 6.931 -13.558) 19.390 9.103 ( 8.259 4.768 5.965) 11.248 10.437 ( 7.040 4.065 -2.766) 8.587 11.220 ( -4.231 -2.443 -8.161) 9.512 12.383 ( 8.525 4.922 -4.507) 10.826 13.853 ( -0.786 -0.454 -0.423) 1.001 13.937 ( 6.589 3.804 14.891) 16.722 14.243 ( -1.038 -0.599 1.259) 1.738 15.949 ( -0.084 -0.049 12.147) 12.148 16.503 ( -14.535 -8.392 -14.135) 21.943 ======================= Grid point 550 (90/213) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.335 ( -6.463 -3.731 -21.195) 22.471 4.742 ( -13.407 -7.741 -15.227) 21.715 5.818 ( -15.497 -8.947 18.012) 25.390 6.593 ( 7.157 4.132 17.696) 19.531 8.452 ( 16.826 9.714 9.986) 21.845 8.929 ( 6.130 3.539 -13.889) 15.588 9.355 ( 10.272 5.930 -5.325) 13.001 10.502 ( -1.777 -1.026 -2.763) 3.441 11.077 ( -3.996 -2.307 -15.130) 15.818 12.600 ( 4.530 2.615 -0.174) 5.233 13.835 ( -11.530 -6.657 21.369) 25.177 13.865 ( 1.745 1.008 -0.923) 2.217 14.209 ( -1.738 -1.004 1.858) 2.735 15.790 ( -14.535 -8.392 1.546) 16.854 16.497 ( 14.361 8.291 -6.727) 17.895 ======================= Grid point 552 (91/213) ======================= q-point: (-0.44 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.137 ( -10.344 -5.972 -18.389) 21.927 4.436 ( -12.434 -7.179 -12.472) 19.018 5.451 ( -15.216 -8.785 9.786) 20.112 6.700 ( 1.990 1.149 15.573) 15.742 8.793 ( 12.604 7.277 15.322) 21.133 8.962 ( -4.192 -2.420 -16.840) 17.522 9.502 ( 2.716 1.568 3.086) 4.399 10.354 ( -10.528 -6.078 -3.008) 12.523 11.134 ( 7.597 4.386 -21.505) 23.225 12.390 ( -22.137 -12.781 2.887) 25.724 13.593 ( -8.296 -4.790 16.135) 18.764 13.931 ( 3.645 2.104 -1.001) 4.326 14.165 ( -1.848 -1.067 1.831) 2.812 15.466 ( -9.973 -5.758 3.257) 11.968 16.942 ( 20.459 11.812 -5.445) 24.244 ======================= Grid point 553 (92/213) ======================= q-point: (-0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.845 ( -14.350 -8.285 -14.346) 21.917 4.144 ( -12.788 -7.383 -10.969) 18.395 5.123 ( -11.790 -6.807 -0.052) 13.614 6.690 ( -2.794 -1.613 13.583) 13.961 8.669 ( -17.092 -9.868 -8.298) 21.410 9.107 ( 10.697 6.176 6.849) 14.124 9.565 ( 3.697 2.134 16.248) 16.799 10.021 ( -17.146 -9.899 -3.524) 20.110 11.113 ( -20.422 -11.790 -7.056) 24.614 11.914 ( -6.556 -3.785 -9.686) 12.293 13.342 ( -13.174 -7.606 2.976) 15.500 14.024 ( 3.822 2.207 0.145) 4.416 14.129 ( -0.940 -0.543 0.433) 1.169 15.376 ( 1.745 1.008 11.275) 11.454 17.400 ( 17.667 10.200 -7.260) 21.654 ======================= Grid point 554 (93/213) ======================= q-point: (-0.31 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.463 ( -17.864 -10.314 -8.452) 22.292 3.802 ( -16.625 -9.598 -5.698) 20.024 4.928 ( -4.330 -2.500 -12.792) 13.734 6.574 ( -6.838 -3.948 11.185) 13.691 8.192 ( -22.704 -13.108 -3.649) 26.469 9.170 ( -10.760 -6.212 7.129) 14.325 9.569 ( -20.607 -11.897 -4.181) 24.159 9.707 ( 7.782 4.493 26.729) 28.199 10.418 ( -24.650 -14.232 5.687) 29.027 11.871 ( -6.912 -3.991 -14.728) 16.751 13.110 ( -2.352 -1.358 -13.123) 13.401 14.074 ( 0.143 0.083 2.776) 2.781 14.153 ( 3.070 1.772 -2.487) 4.330 15.477 ( 5.325 3.075 18.115) 19.130 17.759 ( 12.503 7.218 -10.955) 18.123 ======================= Grid point 555 (94/213) ======================= q-point: (-0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.012 ( -19.946 -11.516 0.176) 23.032 3.365 ( -19.752 -11.404 5.101) 23.371 4.905 ( 1.517 0.876 -25.077) 25.138 6.376 ( -9.755 -5.632 7.644) 13.613 7.556 ( -33.875 -19.557 10.195) 40.422 8.569 ( -31.129 -17.972 2.849) 36.057 9.075 ( -20.563 -11.872 -4.597) 24.185 9.839 ( 3.107 1.794 25.498) 25.750 10.250 ( 4.386 2.532 12.493) 13.481 11.551 ( -14.825 -8.559 -5.863) 18.095 13.248 ( 11.191 6.461 -24.462) 27.665 14.069 ( -0.198 -0.115 1.199) 1.221 14.231 ( 3.119 1.801 -1.126) 3.774 15.578 ( 2.612 1.508 22.493) 22.694 17.979 ( 5.739 3.314 -16.762) 18.024 ======================= Grid point 556 (95/213) ======================= q-point: (-0.19 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.544 ( -18.964 -10.949 12.625) 25.277 2.904 ( -18.474 -10.666 21.157) 30.044 4.952 ( 1.486 0.858 -31.208) 31.255 6.122 ( -11.602 -6.698 2.339) 13.599 6.506 ( -53.057 -30.632 28.593) 67.608 8.057 ( -11.085 -6.400 -13.656) 18.717 8.625 ( -17.060 -9.849 -4.274) 20.157 9.772 ( -12.712 -7.339 17.927) 23.170 10.397 ( 10.641 6.144 20.025) 23.494 11.432 ( 6.842 3.950 8.748) 11.787 13.542 ( 12.780 7.378 -24.826) 28.881 14.066 ( -0.127 -0.073 -0.194) 0.243 14.295 ( 2.295 1.325 0.182) 2.657 15.586 ( -2.061 -1.190 24.434) 24.550 18.007 ( -4.026 -2.324 -24.975) 25.404 ======================= Grid point 557 (96/213) ======================= q-point: (-0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.161 ( -12.247 -7.071 29.095) 32.350 2.536 ( -11.625 -6.712 40.945) 43.089 4.903 ( -14.574 -8.414 -6.347) 17.986 5.233 ( -43.399 -25.056 16.616) 52.796 5.832 ( -12.821 -7.402 -4.592) 15.500 7.980 ( 2.798 1.616 -24.597) 24.808 8.292 ( -10.705 -6.180 -3.112) 12.746 9.294 ( -23.748 -13.711 -1.395) 27.458 10.842 ( 25.415 14.673 33.410) 44.469 11.819 ( 25.998 15.010 23.985) 38.425 13.834 ( 11.769 6.795 -18.816) 23.211 14.062 ( -0.223 -0.129 -1.270) 1.296 14.339 ( 1.430 0.826 1.292) 2.097 15.482 ( -6.582 -3.800 23.010) 24.232 17.735 ( -20.668 -11.933 -34.082) 41.607 ======================= Grid point 558 (97/213) ======================= q-point: (-0.06 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.024 ( 1.634 0.943 44.773) 44.813 2.386 ( -1.507 -0.870 54.785) 54.813 3.831 ( -48.513 -28.009 57.800) 80.492 5.028 ( 2.603 1.503 -25.619) 25.795 5.520 ( -13.438 -7.758 -11.835) 19.515 8.101 ( 5.622 3.246 -23.625) 24.500 8.130 ( -2.982 -1.722 -1.854) 3.911 8.777 ( -18.254 -10.539 -22.626) 30.922 11.385 ( 15.998 9.237 20.968) 27.945 12.832 ( 61.983 35.786 33.402) 78.982 14.056 ( -0.255 -0.147 -1.950) 1.972 14.091 ( 9.770 5.641 -9.047) 14.461 14.362 ( 0.556 0.321 2.052) 2.150 15.280 ( -10.873 -6.277 16.112) 20.426 16.954 ( -45.568 -26.308 -31.195) 61.169 ======================= Grid point 560 (98/213) ======================= q-point: ( 0.06 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.224 ( 21.352 18.634 23.560) 36.854 2.801 ( 35.982 -1.083 48.441) 60.353 4.496 ( 7.069 57.250 46.508) 74.098 4.883 ( -11.868 3.119 -25.244) 28.068 5.870 ( 17.109 13.372 -12.220) 24.916 7.836 ( -13.356 -3.273 -21.625) 25.627 8.412 ( 16.116 6.140 -4.962) 17.946 9.106 ( 9.971 23.446 -7.856) 26.662 11.042 ( -11.039 -25.345 31.303) 41.763 12.021 ( -18.116 -33.987 29.081) 48.260 13.889 ( -8.589 -12.197 -15.924) 21.820 14.067 ( 0.738 0.585 -1.618) 1.872 14.332 ( -2.020 -0.707 1.641) 2.697 15.494 ( 10.156 8.136 22.084) 25.633 17.534 ( 10.714 26.905 -36.120) 46.296 ======================= Grid point 561 (99/213) ======================= q-point: ( 0.12 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.053 ( 39.627 27.622 0.266) 48.305 3.512 ( 44.643 -1.348 39.206) 59.430 4.700 ( -8.611 2.013 -26.061) 27.521 5.236 ( 9.233 51.730 32.305) 61.684 6.298 ( 15.421 12.954 -11.929) 23.407 7.605 ( -10.865 1.197 -12.487) 16.595 8.800 ( 16.845 11.847 -3.533) 20.895 9.518 ( 9.971 14.582 10.909) 20.762 10.641 ( -6.894 -14.118 26.112) 30.474 11.588 ( -5.510 -9.923 13.908) 17.951 13.572 ( -12.457 -12.012 -21.872) 27.890 14.089 ( 0.494 1.015 -0.787) 1.376 14.287 ( -2.301 -0.202 0.694) 2.412 15.757 ( 11.477 4.166 25.251) 28.048 17.802 ( 0.728 7.126 -30.613) 31.440 ======================= Grid point 562 (100/213) ======================= q-point: ( 0.19 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.002 ( 39.863 11.850 9.148) 42.581 4.368 ( 44.466 15.483 10.717) 48.289 4.605 ( -3.356 1.528 -24.469) 24.745 5.806 ( 3.813 31.736 5.344) 32.408 6.737 ( 16.807 21.722 -5.808) 28.073 7.475 ( -8.323 5.370 5.614) 11.385 9.237 ( 16.021 15.675 -2.675) 22.573 9.599 ( -6.563 -3.571 29.865) 30.786 10.569 ( 5.211 -1.407 8.938) 10.441 11.681 ( 17.070 9.768 2.353) 19.807 13.219 ( -13.364 -11.839 -24.001) 29.913 14.091 ( -1.821 0.898 0.728) 2.157 14.258 ( -1.272 1.415 -0.795) 2.062 15.960 ( 8.557 -0.214 25.886) 27.264 17.750 ( -7.731 -3.276 -24.302) 25.711 ======================= Grid point 563 (101/213) ======================= q-point: ( 0.25 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.507 ( 1.831 1.140 -18.880) 19.003 4.738 ( 30.541 -6.479 14.279) 34.332 5.373 ( 38.437 29.347 -7.863) 48.995 6.032 ( -4.175 19.093 -15.144) 24.724 7.244 ( 3.727 12.189 -9.098) 15.660 7.480 ( 9.659 18.050 25.843) 32.969 9.338 ( -10.585 -8.369 29.844) 32.753 9.698 ( 13.510 19.322 -3.291) 23.805 10.717 ( 10.602 2.714 3.935) 11.630 12.278 ( 29.072 15.627 -1.663) 33.048 12.878 ( -10.525 -9.258 -20.931) 25.191 14.043 ( -4.300 1.206 1.302) 4.651 14.269 ( -0.461 2.887 -1.134) 3.136 16.044 ( 3.631 -4.568 24.737) 25.416 17.494 ( -13.273 -9.250 -19.907) 25.652 ======================= Grid point 564 (102/213) ======================= q-point: ( 0.31 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.492 ( -1.386 -1.618 -22.719) 22.818 5.119 ( 19.505 -10.979 9.038) 24.139 6.107 ( -3.700 28.521 0.003) 28.760 6.246 ( 19.668 12.630 -9.762) 25.331 7.248 ( 0.937 8.997 5.978) 10.842 8.048 ( 22.220 17.338 0.628) 28.191 9.104 ( -6.849 -4.624 22.046) 23.543 10.117 ( 10.654 19.481 -2.782) 22.378 10.990 ( 13.655 6.353 2.633) 15.289 12.436 ( -7.869 -11.539 -18.544) 23.215 13.149 ( 29.854 16.069 3.079) 34.043 13.978 ( -4.992 2.665 0.936) 5.736 14.288 ( -1.249 3.361 -0.356) 3.604 16.002 ( -0.792 -7.496 21.713) 22.984 17.112 ( -16.541 -12.809 -16.961) 26.933 ======================= Grid point 565 (103/213) ======================= q-point: ( 0.38 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.426 ( -1.804 -6.047 -19.612) 20.602 5.204 ( -1.200 -1.805 -7.080) 7.404 6.223 ( -2.802 -0.592 11.728) 12.072 6.434 ( -5.960 16.156 16.109) 23.580 7.680 ( 23.931 20.667 -7.435) 32.483 8.532 ( 17.131 8.223 -10.298) 21.614 9.033 ( 2.005 0.595 11.816) 11.999 10.450 ( 4.893 17.585 -2.273) 18.395 11.222 ( 3.547 1.547 -3.054) 4.930 12.268 ( 3.476 -5.342 -9.825) 11.711 13.738 ( 18.536 5.378 10.240) 21.849 13.941 ( -3.011 6.442 0.536) 7.131 14.288 ( -2.488 3.065 0.708) 4.011 15.912 ( 0.529 -6.014 15.760) 16.877 16.670 ( -16.742 -13.945 -14.814) 26.348 ======================= Grid point 566 (104/213) ======================= q-point: ( 0.44 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.300 ( -3.190 -9.947 -14.691) 18.026 5.089 ( -15.020 9.141 -14.072) 22.521 5.980 ( -13.343 -9.523 18.997) 25.092 6.574 ( 1.780 12.202 15.092) 19.489 8.262 ( 18.026 14.898 2.156) 23.484 8.824 ( 9.852 3.548 -13.448) 17.043 9.197 ( 12.146 4.142 -3.179) 13.221 10.632 ( -3.409 14.736 -1.848) 15.238 11.128 ( -6.839 -6.249 -11.742) 14.957 12.443 ( 13.298 0.462 -0.878) 13.335 13.840 ( -0.769 -5.767 13.403) 14.612 13.981 ( -4.966 5.672 5.444) 9.299 14.269 ( -3.153 3.207 1.562) 4.761 15.882 ( -3.656 -7.434 6.387) 10.461 16.361 ( 1.361 -4.594 -10.874) 11.883 ======================= Grid point 567 (105/213) ======================= q-point: (-0.50 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.115 ( -5.213 -11.225 -9.184) 15.412 4.882 ( -21.951 15.231 -15.691) 30.984 5.628 ( -15.188 -8.964 11.708) 21.169 6.696 ( 1.298 5.554 15.705) 16.709 8.628 ( 12.644 6.802 11.007) 18.091 8.958 ( 2.555 -0.903 -15.207) 15.446 9.423 ( 7.261 0.862 -4.870) 8.786 10.617 ( -14.247 11.830 -0.964) 18.543 11.038 ( 4.794 -1.180 -18.744) 19.383 12.504 ( -5.598 -12.119 1.271) 13.410 13.652 ( -6.585 -9.836 20.390) 23.577 13.991 ( -2.570 10.445 -0.061) 10.757 14.235 ( -4.316 3.468 1.718) 5.797 15.580 ( -12.306 -11.476 0.962) 16.854 16.648 ( 22.176 5.674 -5.472) 23.536 ======================= Grid point 568 (106/213) ======================= q-point: (-0.44 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.892 ( -8.015 -9.464 -4.004) 13.032 4.629 ( -25.705 17.739 -17.552) 35.826 5.271 ( -14.528 -8.343 3.043) 17.027 6.727 ( -1.811 1.388 15.015) 15.187 8.795 ( -5.946 -8.673 -1.719) 10.655 8.946 ( 8.595 2.016 -2.462) 9.165 9.484 ( 3.326 -2.906 6.935) 8.222 10.384 ( -22.343 7.860 -0.892) 23.702 11.204 ( 3.834 1.767 -19.144) 19.604 12.033 ( -18.917 -19.372 1.719) 27.130 13.449 ( -8.519 -9.114 10.037) 16.012 14.057 ( -1.560 7.900 0.639) 8.078 14.204 ( -4.138 5.681 0.294) 7.034 15.359 ( -1.716 -4.328 7.292) 8.652 17.116 ( 22.829 4.984 -6.289) 24.198 ======================= Grid point 569 (107/213) ======================= q-point: (-0.38 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.634 ( -12.697 -5.189 2.173) 13.887 4.315 ( -31.001 17.551 -19.053) 40.400 4.979 ( -7.995 -7.343 -6.124) 12.464 6.661 ( -5.716 -1.212 13.125) 14.367 8.417 ( -18.629 -14.263 -7.859) 24.744 9.124 ( 6.491 -5.883 4.596) 9.892 9.519 ( 4.676 -4.986 16.932) 18.259 10.027 ( -24.930 7.451 1.649) 26.072 10.787 ( -32.249 -16.873 3.655) 36.580 11.887 ( 4.220 0.883 -17.366) 17.893 13.154 ( -9.744 -10.022 -3.100) 14.318 14.093 ( -0.763 3.201 2.616) 4.203 14.205 ( -3.301 7.493 -2.612) 8.595 15.408 ( 6.073 2.570 15.502) 16.846 17.528 ( 18.972 2.383 -9.053) 21.156 ======================= Grid point 570 (108/213) ======================= q-point: (-0.31 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.337 ( -18.704 2.043 10.579) 21.586 3.875 ( -36.154 13.222 -14.277) 41.058 4.859 ( 0.751 -4.439 -18.343) 18.887 6.505 ( -9.344 -2.852 9.620) 13.711 7.884 ( -24.493 -16.485 -0.645) 29.531 8.833 ( -22.443 -24.724 5.971) 33.921 9.407 ( -17.664 -3.247 5.307) 18.727 9.798 ( -2.706 1.761 18.550) 18.828 10.283 ( -8.007 0.838 8.330) 11.585 11.781 ( -15.941 -3.305 -9.951) 19.080 13.077 ( 9.156 -2.052 -19.303) 21.462 14.097 ( -1.456 2.016 2.164) 3.296 14.238 ( -0.567 5.126 -2.517) 5.739 15.554 ( 4.560 4.934 20.950) 22.001 17.825 ( 13.173 -0.552 -13.645) 18.974 ======================= Grid point 571 (109/213) ======================= q-point: (-0.25 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.029 ( -25.057 13.904 18.837) 34.293 3.335 ( -35.459 7.630 -1.797) 36.315 4.872 ( 4.275 -4.316 -27.539) 28.201 6.275 ( -12.504 -4.959 4.936) 14.328 7.109 ( -43.013 -22.135 17.098) 51.307 8.153 ( -17.832 -21.041 -4.585) 27.959 8.988 ( -25.066 2.265 -3.020) 25.349 9.816 ( 1.137 -4.193 25.267) 25.637 10.331 ( 3.601 5.095 12.663) 14.117 11.465 ( -10.296 0.021 -0.284) 10.300 13.323 ( 16.121 1.050 -25.048) 29.806 14.090 ( -1.449 1.597 0.575) 2.232 14.280 ( 0.929 2.086 -0.946) 2.472 15.641 ( -0.916 5.088 24.044) 24.594 17.970 ( 5.103 -3.596 -20.337) 21.274 ======================= Grid point 572 (110/213) ======================= q-point: (-0.19 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.676 ( -36.858 18.904 9.357) 42.467 2.893 ( -21.155 12.858 34.490) 42.455 4.881 ( 2.872 -7.460 -28.793) 29.882 5.750 ( -42.178 -29.249 26.660) 57.838 6.194 ( -28.780 1.382 1.757) 28.867 7.846 ( 0.524 -12.663 -16.127) 20.512 8.622 ( -20.820 7.085 -4.438) 22.436 9.592 ( -19.409 -7.926 10.556) 23.473 10.550 ( 17.106 7.267 26.534) 32.395 11.538 ( 14.099 4.699 14.139) 20.513 13.619 ( 15.953 0.413 -22.732) 27.774 14.079 ( -1.172 0.930 -0.734) 1.666 14.312 ( 1.554 -0.164 0.549) 1.656 15.620 ( -7.072 4.665 24.640) 26.055 17.906 ( -7.615 -6.344 -28.988) 30.635 ======================= Grid point 577 (111/213) ======================= q-point: ( 0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1028 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.464 ( 31.266 5.247 31.735) 44.858 3.701 ( 48.568 26.806 -9.904) 56.352 4.741 ( -8.184 1.120 -26.319) 27.585 6.103 ( -0.122 26.126 7.079) 27.068 6.771 ( 11.757 37.445 8.547) 40.168 7.755 ( -11.235 14.792 -4.203) 19.045 9.102 ( 18.099 16.999 -2.035) 24.914 9.698 ( -5.465 2.658 25.355) 26.074 10.451 ( 4.158 -5.136 12.007) 13.705 11.527 ( 9.472 5.572 3.010) 11.394 13.304 ( -11.132 -13.948 -24.364) 30.201 14.112 ( 0.860 1.171 0.395) 1.506 14.292 ( -0.654 0.694 -0.798) 1.244 15.786 ( 9.035 -1.534 25.189) 26.804 17.864 ( -7.604 -1.273 -23.267) 24.511 ======================= Grid point 578 (112/213) ======================= q-point: ( 0.19 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.065 ( 32.666 -0.123 28.091) 43.083 4.620 ( -5.061 0.371 -23.064) 23.615 4.860 ( 48.158 26.721 -19.071) 58.282 6.303 ( -1.875 17.789 -0.865) 17.909 7.316 ( 8.569 28.823 -4.386) 30.388 7.735 ( -11.477 22.501 14.346) 29.049 9.404 ( -4.152 -5.058 26.156) 26.962 9.712 ( 8.927 21.338 -0.095) 23.130 10.546 ( 9.784 -0.330 5.882) 11.421 11.961 ( 23.539 15.444 -2.051) 28.228 12.963 ( -11.224 -12.194 -22.222) 27.721 14.120 ( -1.797 1.920 1.597) 3.076 14.310 ( 0.105 3.588 -1.840) 4.033 15.887 ( 6.804 -6.938 24.513) 26.369 17.629 ( -12.577 -8.638 -19.068) 24.421 ======================= Grid point 579 (113/213) ======================= q-point: ( 0.25 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1028 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.523 ( -0.910 -4.967 -13.124) 14.062 4.599 ( 25.046 0.360 18.276) 31.007 5.905 ( 37.262 19.773 -21.371) 47.288 6.444 ( -1.739 21.308 -0.572) 21.387 7.475 ( -11.495 13.886 -4.846) 18.666 7.970 ( 8.079 24.581 10.439) 27.901 9.190 ( -8.465 -5.206 23.476) 25.493 10.172 ( 10.789 26.290 -2.800) 28.555 10.798 ( 14.844 6.042 4.171) 16.560 12.373 ( 3.877 -10.061 -15.662) 19.014 12.866 ( 15.051 11.126 -3.380) 19.020 14.097 ( -3.786 3.897 1.784) 5.718 14.356 ( -0.705 5.575 -1.457) 5.805 15.882 ( 3.275 -11.071 22.475) 25.267 17.260 ( -15.781 -13.603 -16.417) 26.525 ======================= Grid point 580 (114/213) ======================= q-point: ( 0.31 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.426 ( -3.804 -4.192 -11.486) 12.805 5.000 ( 18.919 -0.596 14.913) 24.097 6.265 ( -0.365 -2.224 5.770) 6.195 6.810 ( -2.607 31.749 -8.776) 33.042 7.544 ( 10.909 18.269 -9.003) 23.104 8.351 ( 12.482 12.217 -3.287) 17.772 9.050 ( -3.666 -0.372 13.733) 14.219 10.584 ( 5.612 24.494 -2.341) 25.237 11.134 ( 11.411 8.113 2.290) 14.187 12.163 ( -2.598 -14.027 -14.298) 20.198 13.415 ( 24.273 8.792 6.867) 26.714 14.081 ( -3.839 7.337 1.461) 8.409 14.386 ( -2.885 6.179 -0.322) 6.827 15.801 ( 2.029 -11.546 18.110) 21.573 16.810 ( -16.924 -16.508 -14.616) 27.795 ======================= Grid point 581 (115/213) ======================= q-point: ( 0.38 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1028 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.302 ( -5.205 -4.534 -5.093) 8.578 5.247 ( 6.332 4.604 6.122) 9.939 6.098 ( -10.078 -8.248 16.485) 21.008 6.872 ( -14.739 23.318 -1.708) 27.638 8.115 ( 20.457 20.530 -11.585) 31.212 8.651 ( 12.238 3.492 -9.147) 15.673 9.073 ( 5.141 3.738 0.904) 6.420 10.847 ( -0.270 16.575 -4.445) 17.163 11.217 ( -7.263 1.296 -5.060) 8.946 12.186 ( 13.898 -1.902 -1.648) 14.124 13.719 ( 7.124 -7.028 14.559) 17.667 14.138 ( -1.796 12.055 1.674) 12.302 14.379 ( -4.308 5.805 0.816) 7.275 15.772 ( 5.776 -7.746 10.683) 14.405 16.365 ( -12.100 -15.308 -13.009) 23.452 ======================= Grid point 582 (116/213) ======================= q-point: ( 0.44 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.152 ( -7.015 -3.250 1.283) 7.837 5.304 ( -7.953 8.830 1.370) 11.962 5.809 ( -12.902 -5.682 9.334) 16.908 6.850 ( -9.828 15.018 4.956) 18.619 8.521 ( 8.473 9.444 2.372) 12.907 8.854 ( 8.677 -0.778 -14.000) 16.490 9.288 ( 10.114 5.267 -10.291) 15.360 10.916 ( 2.196 -1.371 -14.104) 14.339 11.076 ( -15.502 14.914 -0.395) 21.515 12.395 ( 6.466 -5.089 2.059) 8.482 13.611 ( -2.745 -14.200 20.369) 24.981 14.198 ( -5.653 13.442 2.038) 14.724 14.368 ( -4.264 6.588 1.201) 7.939 15.646 ( -9.448 -14.558 0.999) 17.384 16.307 ( 17.096 -1.722 -6.692) 18.439 ======================= Grid point 584 (117/213) ======================= q-point: (-0.50 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1028 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.994 ( -8.718 -0.114 6.671) 10.978 5.156 ( -15.168 4.763 4.080) 16.414 5.543 ( -18.324 6.098 -10.022) 21.757 6.822 ( -6.471 7.128 11.443) 14.954 8.686 ( 6.643 -2.644 6.762) 9.841 8.911 ( -0.623 -2.819 -16.473) 16.724 9.408 ( 2.044 -1.823 -3.226) 4.232 10.888 ( -17.401 8.703 -3.984) 19.860 11.090 ( 8.674 10.753 -15.344) 20.647 12.153 ( -17.430 -20.091 5.166) 27.095 13.453 ( -2.222 -9.297 15.762) 18.434 14.213 ( -6.050 8.182 2.328) 10.439 14.378 ( -4.840 11.923 -0.040) 12.868 15.347 ( -5.427 -10.634 3.526) 12.448 16.711 ( 25.299 0.344 -5.982) 25.999 ======================= Grid point 585 (118/213) ======================= q-point: (-0.44 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.844 ( -10.927 4.842 11.769) 16.774 4.928 ( -12.660 1.345 0.094) 12.732 5.242 ( -28.362 14.720 -22.132) 38.871 6.758 ( -6.028 1.741 14.418) 15.724 8.558 ( -12.344 -13.589 -9.903) 20.859 8.911 ( 7.258 -6.693 1.706) 10.019 9.411 ( 2.448 -4.079 7.108) 8.553 10.586 ( -26.077 9.523 0.371) 27.764 11.153 ( -21.932 -7.456 -1.891) 23.242 11.761 ( 5.938 -3.481 -11.242) 13.182 13.244 ( -10.938 -10.007 5.437) 15.791 14.175 ( -4.240 4.017 2.674) 6.423 14.394 ( -7.091 10.237 -2.831) 12.771 15.310 ( 6.589 0.310 12.939) 14.524 17.148 ( 23.929 -1.599 -8.048) 25.296 ======================= Grid point 586 (119/213) ======================= q-point: (-0.38 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1028 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.702 ( -14.585 11.377 18.742) 26.333 4.747 ( -21.221 14.720 -15.368) 30.053 4.851 ( -21.840 3.902 -20.130) 29.957 6.637 ( -8.014 -1.253 12.510) 14.910 8.110 ( -19.607 -15.130 -9.459) 26.511 8.838 ( -5.417 -21.744 4.285) 22.814 9.411 ( 3.904 -5.608 19.785) 20.932 10.183 ( -28.296 5.752 1.469) 28.912 10.557 ( -23.434 -3.714 6.452) 24.588 11.953 ( 0.879 5.939 -15.704) 16.813 12.963 ( -4.615 -8.073 -7.469) 11.927 14.152 ( -2.252 2.295 2.652) 4.169 14.354 ( -5.771 5.476 -3.553) 8.713 15.501 ( 8.399 6.862 19.555) 22.361 17.509 ( 19.621 -3.772 -11.578) 23.092 ======================= Grid point 587 (120/213) ======================= q-point: (-0.31 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.566 ( -17.953 19.136 27.204) 37.796 4.280 ( -46.504 25.328 -21.702) 57.229 4.748 ( 3.035 -6.122 -20.914) 22.002 6.443 ( -11.220 -3.955 6.199) 13.414 7.551 ( -28.416 -15.052 0.057) 32.157 8.263 ( -22.035 -28.753 6.251) 36.761 9.394 ( -8.340 1.017 15.106) 17.285 9.782 ( -12.355 -2.863 9.380) 15.775 10.380 ( -3.168 7.160 8.198) 11.336 11.784 ( -20.792 4.289 -5.029) 21.817 13.027 ( 14.923 -2.786 -21.707) 26.489 14.134 ( -1.698 0.990 1.768) 2.644 14.315 ( -2.758 1.729 -2.514) 4.113 15.694 ( 3.503 8.674 23.281) 25.090 17.757 ( 13.427 -5.430 -16.645) 22.064 ======================= Grid point 595 (121/213) ======================= q-point: ( 0.19 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.061 ( 25.998 -0.188 25.790) 36.621 4.654 ( -5.542 4.075 -13.703) 15.333 5.368 ( 45.647 21.730 -26.067) 56.880 6.594 ( 2.398 11.549 8.845) 14.743 7.809 ( -4.200 22.057 -13.112) 26.001 8.314 ( -14.244 26.912 10.472) 32.200 9.295 ( -8.205 -3.248 22.942) 24.581 10.230 ( 14.529 27.030 -2.076) 30.758 10.613 ( 13.621 8.926 5.878) 17.313 12.139 ( 11.602 -3.560 -12.440) 17.379 12.841 ( -1.110 4.769 -8.985) 10.233 14.167 ( 0.041 2.595 2.305) 3.471 14.403 ( 2.502 5.419 -2.834) 6.608 15.683 ( 4.538 -12.568 21.881) 25.638 17.398 ( -15.502 -13.866 -14.355) 25.272 ======================= Grid point 596 (122/213) ======================= q-point: ( 0.25 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.378 ( 9.077 -6.002 11.954) 16.165 4.725 ( 9.606 9.132 5.539) 14.364 6.126 ( 17.545 2.810 -7.193) 19.169 6.911 ( 19.384 23.352 -5.930) 30.923 7.820 ( -15.929 18.196 -11.964) 26.981 8.396 ( -0.907 16.698 1.029) 16.754 9.150 ( -6.764 1.336 13.379) 15.051 10.708 ( 8.823 22.660 -2.744) 24.472 11.018 ( 15.128 17.782 5.846) 24.068 12.048 ( -2.035 -18.303 -15.775) 24.249 13.133 ( 17.096 11.569 4.235) 21.073 14.198 ( -1.070 5.892 2.319) 6.421 14.494 ( -0.398 7.949 -2.043) 8.217 15.609 ( 3.794 -14.950 18.947) 24.432 16.941 ( -17.496 -17.399 -13.101) 27.937 ======================= Grid point 597 (123/213) ======================= q-point: ( 0.31 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.360 ( -3.185 -1.613 7.194) 8.031 5.065 ( 15.963 6.168 15.095) 22.819 6.150 ( -4.758 -8.133 14.743) 17.497 7.427 ( -9.739 27.787 -15.244) 33.156 7.905 ( 19.532 15.061 -18.234) 30.673 8.569 ( 3.260 9.616 -4.110) 10.954 9.095 ( -2.080 5.196 2.319) 6.058 10.942 ( 0.226 3.534 -10.462) 11.045 11.401 ( 1.840 21.254 4.188) 21.741 11.942 ( 9.225 -4.530 -2.300) 10.531 13.472 ( 12.768 -3.709 11.228) 17.402 14.271 ( 0.359 11.012 1.878) 11.177 14.535 ( -4.534 8.279 -0.411) 9.448 15.555 ( 6.919 -12.019 12.959) 18.981 16.446 ( -16.430 -18.731 -12.230) 27.756 ======================= Grid point 598 (124/213) ======================= q-point: ( 0.38 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.272 ( -6.416 1.583 12.036) 13.730 5.350 ( 7.972 4.778 15.060) 17.697 5.924 ( -8.327 -8.323 15.712) 19.634 7.350 ( -21.008 23.063 -11.730) 33.329 8.470 ( 16.642 13.067 -16.864) 27.057 8.662 ( 4.848 -2.741 -4.626) 7.240 9.226 ( 6.158 11.942 -10.151) 16.840 10.823 ( -2.327 -13.883 -16.755) 21.884 11.536 ( -10.939 24.092 4.027) 26.764 12.209 ( 13.135 4.238 5.896) 15.008 13.467 ( 0.813 -16.657 17.985) 24.527 14.417 ( -1.105 14.673 2.982) 15.014 14.517 ( -5.275 7.573 0.357) 9.236 15.573 ( 3.112 -12.420 4.544) 13.586 16.076 ( -0.657 -12.106 -9.691) 15.521 ======================= Grid point 599 (125/213) ======================= q-point: (-0.56 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.174 ( -8.032 4.832 16.463) 18.944 5.342 ( -9.140 -4.582 17.228) 20.034 5.813 ( -1.657 5.058 2.906) 6.064 7.201 ( -20.552 19.431 -7.916) 29.370 8.583 ( 0.445 -4.718 0.555) 4.771 8.832 ( 8.380 -0.248 -16.224) 18.262 9.402 ( -0.429 4.751 -12.300) 13.193 10.772 ( 11.779 -7.159 -19.860) 24.175 11.512 ( -17.696 21.451 4.183) 28.121 12.253 ( -10.283 -7.943 7.409) 14.957 13.328 ( 3.865 -11.987 18.599) 22.462 14.420 ( -8.457 6.690 2.726) 11.122 14.593 ( -2.465 15.692 1.236) 15.933 15.328 ( -7.386 -15.728 0.431) 17.381 16.256 ( 23.009 -3.654 -6.064) 24.074 ======================= Grid point 600 (126/213) ======================= q-point: (-0.50 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.096 ( -8.559 9.149 18.901) 22.676 5.068 ( -11.925 -7.865 11.023) 18.043 5.837 ( -10.659 16.097 -9.713) 21.612 7.016 ( -18.724 12.691 0.293) 22.622 8.511 ( 0.595 -13.622 -3.725) 14.134 8.832 ( -4.123 -5.711 -10.749) 12.851 9.353 ( -1.439 -4.068 -2.592) 5.034 10.945 ( 0.588 0.581 -14.830) 14.853 11.433 ( -10.488 16.854 -2.310) 19.985 11.778 ( -20.942 -14.018 8.185) 26.497 13.290 ( -2.131 -5.759 11.109) 12.693 14.319 ( -7.789 3.055 2.565) 8.751 14.643 ( -8.751 9.943 -2.709) 13.520 15.189 ( 5.406 -2.689 10.117) 11.781 16.667 ( 26.264 -4.232 -7.706) 27.696 ======================= Grid point 601 (127/213) ======================= q-point: (-0.44 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.062 ( -9.485 15.256 21.065) 27.684 4.806 ( -7.855 -7.619 0.206) 10.945 5.713 ( -27.518 24.666 -22.234) 43.127 6.809 ( -13.785 3.611 9.600) 17.182 8.245 ( -12.140 -17.430 -13.655) 25.252 8.674 ( -2.040 -15.213 1.889) 15.465 9.298 ( 1.254 -7.112 9.753) 12.136 10.714 ( -23.184 2.850 -0.957) 23.379 11.009 ( -31.469 -3.772 6.545) 32.363 11.858 ( 15.883 9.656 -16.298) 24.721 13.086 ( -13.864 -3.978 3.307) 14.797 14.228 ( -4.618 0.860 2.669) 5.403 14.528 ( -8.855 1.993 -3.772) 9.829 15.400 ( 11.394 8.363 17.823) 22.747 17.068 ( 24.179 -5.602 -10.555) 26.971 ======================= Grid point 612 (128/213) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1028 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.301 ( 8.824 -1.503 20.851) 22.691 4.951 ( 5.803 12.730 9.747) 17.051 6.082 ( 4.975 -5.966 6.364) 10.042 7.346 ( 31.348 18.183 -15.256) 39.320 8.145 ( -17.514 12.734 -10.272) 23.966 8.685 ( -2.049 11.850 -7.091) 13.961 9.228 ( -5.107 6.227 0.032) 8.053 10.951 ( -0.575 -1.213 -13.422) 13.489 11.536 ( 11.184 28.904 8.138) 32.043 11.760 ( 7.336 -4.732 -1.660) 8.886 13.271 ( 6.249 0.953 9.356) 11.291 14.340 ( 3.215 7.980 2.320) 8.911 14.680 ( 0.223 10.177 -3.169) 10.662 15.301 ( 5.091 -14.348 14.237) 20.844 16.558 ( -18.091 -19.623 -10.150) 28.555 ======================= Grid point 613 (129/213) ======================= q-point: ( 0.31 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.365 ( -0.632 1.774 22.831) 22.908 5.230 ( 10.785 9.613 15.371) 21.095 5.953 ( -6.112 -10.751 17.313) 21.276 7.927 ( -13.981 20.898 -15.123) 29.341 8.126 ( 26.179 6.928 -20.682) 34.075 8.709 ( -5.073 2.456 -6.823) 8.850 9.306 ( 1.902 16.127 -9.772) 18.952 10.727 ( -6.953 -20.210 -19.794) 29.131 11.900 ( -0.838 22.811 5.606) 23.504 12.044 ( 14.573 13.804 11.271) 23.021 13.268 ( 1.535 -15.537 14.930) 21.602 14.516 ( 4.810 12.413 2.242) 13.500 14.721 ( -6.900 9.841 -0.779) 12.044 15.315 ( 10.348 -11.711 7.148) 17.185 16.066 ( -13.777 -17.614 -9.616) 24.342 ======================= Grid point 614 (130/213) ======================= q-point: ( 0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1028 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.344 ( -4.797 4.539 25.794) 26.626 5.424 ( -1.510 2.279 18.147) 18.352 5.778 ( 1.849 -5.347 15.245) 16.261 7.807 ( -20.086 21.412 -16.455) 33.656 8.533 ( 3.182 -8.808 -7.831) 12.208 8.647 ( 8.475 3.790 -17.109) 19.465 9.528 ( -1.786 15.433 -15.634) 22.041 10.473 ( 6.563 -17.893 -19.412) 27.204 11.994 ( -12.574 18.441 6.361) 23.208 12.348 ( 0.482 8.477 11.290) 14.126 13.094 ( 4.245 -17.897 18.320) 25.960 14.646 ( -9.126 6.878 2.637) 11.728 14.752 ( 3.101 15.451 1.739) 15.854 15.267 ( -3.198 -16.575 -0.386) 16.885 15.878 ( 10.896 -7.626 -6.745) 14.913 ======================= Grid point 616 (131/213) ======================= q-point: (-0.56 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.305 ( -5.413 6.381 25.710) 27.037 5.229 ( -13.387 -4.228 14.940) 20.501 5.916 ( 8.829 3.720 12.270) 15.568 7.639 ( -25.445 22.838 -18.115) 38.694 8.364 ( -2.168 -15.604 -6.740) 17.135 8.808 ( 3.494 -3.088 -12.725) 13.552 9.425 ( -11.900 -3.238 -11.550) 16.897 10.685 ( 21.945 -0.790 -21.545) 30.763 11.858 ( -17.743 11.044 6.155) 21.787 12.108 ( -23.934 -6.067 12.121) 27.506 13.176 ( 10.882 -1.655 14.835) 18.472 14.511 ( -10.776 2.442 2.185) 11.263 14.886 ( -9.036 4.912 -3.369) 10.823 15.073 ( 4.755 -1.751 7.879) 9.368 16.161 ( 24.281 -5.277 -7.547) 25.969 ======================= Grid point 630 (132/213) ======================= q-point: ( 0.31 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.408 ( 1.558 1.684 31.027) 31.112 5.446 ( 6.330 10.819 16.631) 20.826 5.723 ( -6.195 -11.080 17.366) 21.511 8.204 ( 14.740 3.540 -14.662) 21.090 8.293 ( -3.708 11.976 -13.848) 18.680 8.660 ( -5.763 -6.233 -17.149) 19.135 9.705 ( 8.404 20.138 -16.355) 27.271 10.254 ( -10.869 -22.702 -19.916) 32.096 12.225 ( 7.737 9.454 6.464) 13.821 12.428 ( 6.032 18.814 15.492) 25.106 12.891 ( -7.639 -18.893 16.604) 26.287 14.748 ( 8.241 9.293 3.757) 12.977 14.935 ( -10.750 9.819 -0.668) 14.575 15.065 ( 8.477 -12.056 0.700) 14.754 15.770 ( -7.721 -9.759 -6.946) 14.251 ======================= Grid point 813 (133/213) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.239 ( 0.000 0.000 44.504) 44.504 3.239 ( 0.000 -0.000 44.504) 44.504 4.645 ( -0.000 0.000 70.611) 70.611 4.740 ( 0.000 0.000 -27.269) 27.269 4.740 ( 0.000 0.000 -27.269) 27.269 7.368 ( 0.000 0.000 -59.830) 59.830 8.121 ( -0.000 0.000 -0.960) 0.960 8.121 ( 0.000 -0.000 -0.960) 0.960 11.795 ( 0.000 0.000 7.353) 7.353 14.016 ( 0.000 0.000 -1.238) 1.238 14.016 ( 0.000 -0.000 -1.238) 1.238 14.404 ( 0.000 0.000 1.341) 1.341 14.404 ( 0.000 0.000 1.341) 1.341 14.960 ( -0.000 0.000 2.190) 2.190 16.148 ( 0.000 0.000 2.346) 2.346 ======================= Grid point 814 (134/213) ======================= q-point: ( 0.06 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.885 ( -8.199 -4.733 42.885) 43.918 3.722 ( 23.149 13.365 43.102) 50.718 4.402 ( -12.382 -7.148 -28.763) 32.120 4.873 ( 15.358 8.867 56.737) 59.444 5.173 ( 19.880 11.478 -22.360) 32.045 7.267 ( -4.899 -2.828 -45.086) 45.439 8.260 ( 8.585 4.956 -3.624) 10.555 8.399 ( 23.080 13.325 -5.728) 27.258 11.680 ( -9.683 -5.591 8.220) 13.878 13.366 ( -44.235 -25.539 18.517) 54.330 13.905 ( -19.729 -11.390 -9.732) 24.772 14.023 ( 0.681 0.393 -1.159) 1.400 14.382 ( -1.544 -0.891 1.465) 2.307 15.605 ( 26.946 15.557 11.119) 33.042 16.464 ( 22.262 12.853 -14.264) 29.398 ======================= Grid point 815 (135/213) ======================= q-point: ( 0.12 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.963 ( 15.068 8.700 27.537) 32.574 4.161 ( -7.613 -4.395 -27.994) 29.342 4.311 ( 25.828 14.912 38.777) 48.919 5.211 ( 10.222 5.902 12.448) 17.155 5.674 ( 23.181 13.384 -0.116) 26.768 7.270 ( 6.325 3.652 -20.677) 21.929 8.519 ( 13.130 7.581 -5.695) 16.196 9.074 ( 31.913 18.425 -4.868) 37.170 11.351 ( -17.236 -9.951 9.911) 22.234 12.443 ( -31.634 -18.264 28.667) 46.433 13.405 ( -21.465 -12.393 -19.366) 31.454 14.047 ( 1.258 0.726 -0.973) 1.748 14.332 ( -2.635 -1.521 1.343) 3.326 16.110 ( 16.978 9.802 22.507) 29.848 16.955 ( 16.279 9.399 -27.780) 33.543 ======================= Grid point 816 (136/213) ======================= q-point: ( 0.19 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.541 ( 31.963 18.454 6.211) 37.427 4.029 ( -3.452 -1.993 -27.197) 27.488 4.932 ( 26.148 15.097 34.703) 45.999 5.301 ( -1.692 -0.977 -24.339) 24.417 6.277 ( 27.116 15.655 14.142) 34.356 7.545 ( 15.223 8.789 6.085) 18.601 8.872 ( 16.503 9.528 -6.698) 20.199 9.795 ( 25.670 14.821 2.554) 29.752 10.943 ( -15.477 -8.936 9.678) 20.323 11.912 ( -11.798 -6.812 22.900) 26.646 12.935 ( -17.947 -10.361 -25.173) 32.606 14.077 ( 1.046 0.604 -0.404) 1.273 14.264 ( -2.937 -1.696 0.717) 3.466 16.427 ( 9.835 5.678 24.419) 26.930 17.190 ( 3.853 2.224 -27.233) 27.594 ======================= Grid point 817 (137/213) ======================= q-point: ( 0.25 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.989 ( -0.250 -0.144 -24.973) 24.974 4.389 ( 38.140 22.020 -9.179) 44.987 5.197 ( -5.731 -3.309 -34.921) 35.543 5.526 ( 23.799 13.740 29.611) 40.398 6.903 ( 24.622 14.215 10.315) 30.244 7.898 ( 13.133 7.582 26.744) 30.745 9.286 ( 18.310 10.571 -6.599) 22.148 10.075 ( -4.055 -2.341 20.667) 21.191 10.719 ( -1.339 -0.773 0.463) 1.613 12.007 ( 19.795 11.428 7.373) 24.017 12.561 ( -13.456 -7.769 -25.646) 29.986 14.074 ( -1.794 -1.036 1.325) 2.459 14.216 ( -0.601 -0.347 -1.088) 1.290 16.569 ( 2.103 1.214 21.146) 21.285 17.163 ( -5.514 -3.184 -21.541) 22.462 ======================= Grid point 818 (138/213) ======================= q-point: ( 0.31 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.003 ( 1.167 0.674 -22.292) 22.332 4.965 ( -3.719 -2.147 -26.730) 27.073 5.382 ( 34.937 20.171 -26.131) 48.066 6.042 ( 19.631 11.334 24.378) 33.288 7.380 ( 14.402 8.315 10.806) 19.832 8.144 ( 8.515 4.916 29.672) 31.259 9.719 ( 17.847 10.304 -5.714) 21.385 9.795 ( -14.788 -8.538 26.038) 31.138 10.855 ( 10.884 6.284 -3.700) 13.101 12.211 ( -9.577 -5.529 -19.093) 22.064 12.762 ( 33.713 19.464 -2.326) 38.998 14.001 ( -3.799 -2.193 1.837) 4.756 14.227 ( 1.061 0.613 -1.581) 2.000 16.522 ( -6.047 -3.491 12.918) 14.684 16.960 ( -11.081 -6.398 -12.266) 17.725 ======================= Grid point 819 (139/213) ======================= q-point: ( 0.38 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.030 ( 0.789 0.455 -19.369) 19.390 4.802 ( -7.820 -4.515 -26.331) 27.836 6.195 ( 29.125 16.815 -20.872) 39.581 6.446 ( 14.525 8.386 19.272) 25.548 7.572 ( 4.261 2.460 20.086) 20.680 8.357 ( 9.769 5.640 11.016) 15.767 9.493 ( -9.615 -5.551 21.857) 24.515 10.106 ( 14.360 8.291 -4.500) 17.181 11.097 ( 5.406 3.121 -5.232) 8.145 12.080 ( 1.998 1.154 -11.906) 12.127 13.568 ( 31.635 18.265 -0.297) 36.530 13.914 ( -3.328 -1.921 1.345) 4.071 14.250 ( 0.717 0.414 -0.940) 1.252 16.312 ( -10.354 -5.978 1.846) 12.097 16.655 ( -14.624 -8.443 -1.507) 16.954 ======================= Grid point 820 (140/213) ======================= q-point: ( 0.44 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.029 ( -1.006 -0.581 -16.208) 16.250 4.615 ( -8.007 -4.623 -20.061) 22.089 6.560 ( -0.388 -0.224 7.663) 7.676 6.727 ( 9.268 5.351 14.482) 18.007 7.799 ( 17.644 10.187 -2.709) 20.552 8.574 ( 8.113 4.684 -0.994) 9.421 9.368 ( -0.912 -0.526 15.785) 15.820 10.371 ( 7.628 4.404 -3.267) 9.394 11.030 ( -8.572 -4.949 -10.151) 14.178 12.328 ( 15.247 8.803 -0.690) 17.619 13.855 ( -1.497 -0.864 0.518) 1.804 14.136 ( 13.752 7.940 4.130) 16.408 14.257 ( -0.169 -0.097 0.072) 0.208 16.142 ( -1.152 -0.665 -7.493) 7.610 16.272 ( -17.406 -10.049 5.926) 20.954 ======================= Grid point 821 (141/213) ======================= q-point: (-0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.975 ( -3.695 -2.133 -12.652) 13.352 4.426 ( -7.884 -4.552 -12.364) 15.354 6.307 ( -17.521 -10.116 25.045) 32.196 6.886 ( 4.199 2.424 10.049) 11.158 8.269 ( 18.097 10.449 -20.510) 29.280 8.743 ( 6.268 3.619 -6.255) 9.566 9.431 ( 5.678 3.278 9.944) 11.910 10.448 ( -1.325 -0.765 -2.102) 2.600 10.832 ( -5.844 -3.374 -8.599) 10.931 12.596 ( 3.733 2.155 -0.182) 4.314 13.849 ( 1.076 0.621 -0.528) 1.350 14.184 ( -7.202 -4.158 11.699) 14.354 14.242 ( -1.074 -0.620 1.193) 1.721 15.855 ( -16.055 -9.269 4.557) 19.091 16.339 ( 15.937 9.201 -7.828) 19.998 ======================= Grid point 823 (142/213) ======================= q-point: (-0.44 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.852 ( -6.713 -3.876 -8.411) 11.438 4.244 ( -7.548 -4.358 -4.204) 9.676 5.823 ( -22.362 -12.911 23.868) 35.163 6.927 ( -0.725 -0.418 5.875) 5.934 8.534 ( 2.230 1.287 -21.918) 22.069 8.875 ( 6.178 3.567 -8.376) 11.002 9.620 ( 10.063 5.810 6.512) 13.319 10.309 ( -10.258 -5.922 -1.042) 11.890 10.818 ( 4.458 2.574 -7.359) 8.981 12.399 ( -19.693 -11.370 -1.699) 22.803 13.903 ( 3.292 1.901 -1.525) 4.096 13.909 ( -16.009 -9.243 13.389) 22.825 14.209 ( -1.647 -0.951 2.117) 2.846 15.601 ( -3.703 -2.138 9.693) 10.594 16.779 ( 19.244 11.110 -10.124) 24.419 ======================= Grid point 824 (143/213) ======================= q-point: (-0.38 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.660 ( -9.428 -5.443 -3.072) 11.312 4.070 ( -7.220 -4.168 4.333) 9.395 5.287 ( -22.293 -12.871 15.061) 29.824 6.852 ( -5.570 -3.216 1.741) 6.664 8.373 ( -13.430 -7.754 -17.682) 23.518 9.064 ( 8.227 4.750 -10.879) 14.443 9.890 ( 12.449 7.187 10.150) 17.597 9.981 ( -17.021 -9.827 -0.090) 19.655 10.909 ( -2.885 -1.665 -6.811) 7.582 11.853 ( -19.440 -11.224 0.738) 22.459 13.416 ( -24.604 -14.205 4.446) 28.757 13.996 ( 4.395 2.537 -2.163) 5.516 14.168 ( -1.750 -1.010 2.577) 3.274 15.675 ( 8.103 4.678 16.888) 19.307 17.193 ( 15.156 8.750 -12.495) 21.503 ======================= Grid point 825 (144/213) ======================= q-point: (-0.31 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.415 ( -11.083 -6.399 3.843) 13.362 3.897 ( -7.554 -4.362 14.571) 16.983 4.807 ( -17.525 -10.118 1.211) 20.272 6.666 ( -10.158 -5.865 -2.701) 12.037 7.987 ( -18.160 -10.485 -14.514) 25.503 9.134 ( -7.051 -4.071 -10.921) 13.622 9.531 ( -20.433 -11.797 0.874) 23.610 10.171 ( 8.907 5.142 15.586) 18.674 10.562 ( -15.880 -9.168 6.582) 19.482 11.685 ( -0.911 -0.526 -1.186) 1.585 12.869 ( -17.743 -10.244 -9.175) 22.448 14.099 ( 3.641 2.102 -2.639) 4.964 14.132 ( -0.683 -0.395 2.795) 2.904 15.895 ( 9.150 5.283 21.477) 23.935 17.476 ( 8.574 4.950 -15.961) 18.782 ======================= Grid point 826 (145/213) ======================= q-point: (-0.25 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.152 ( -10.733 -6.197 12.722) 17.761 3.711 ( -7.902 -4.562 26.813) 28.323 4.488 ( -9.351 -5.399 -14.487) 18.068 6.377 ( -14.108 -8.146 -7.804) 18.064 7.541 ( -19.648 -11.344 -10.568) 25.028 8.562 ( -37.825 -21.839 -3.680) 43.832 9.045 ( -20.108 -11.610 1.934) 23.299 10.241 ( 0.240 0.138 11.848) 11.852 10.522 ( 4.264 2.462 10.878) 11.940 11.599 ( -2.210 -1.276 12.544) 12.801 12.737 ( 5.931 3.425 -24.141) 25.094 14.092 ( -1.247 -0.720 0.838) 1.666 14.207 ( 3.977 2.296 -0.963) 4.692 16.064 ( 4.616 2.665 23.977) 24.562 17.586 ( 0.394 0.227 -20.548) 20.554 ======================= Grid point 827 (146/213) ======================= q-point: (-0.19 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.932 ( -7.338 -4.237 23.358) 24.848 3.554 ( -4.727 -2.729 38.131) 38.519 4.348 ( -3.103 -1.792 -25.416) 25.667 6.007 ( -17.012 -9.822 -13.553) 23.866 6.973 ( -32.768 -18.918 11.517) 39.551 7.684 ( -28.626 -16.527 -16.724) 37.045 8.608 ( -16.378 -9.456 2.809) 19.119 9.908 ( -26.958 -15.564 -1.500) 31.164 10.798 ( 19.113 11.035 15.078) 26.728 11.801 ( 18.365 10.603 25.495) 33.162 13.015 ( 15.674 9.049 -26.132) 31.788 14.065 ( -1.078 -0.622 0.073) 1.247 14.293 ( 3.188 1.841 -0.392) 3.702 16.096 ( -2.173 -1.255 24.709) 24.836 17.478 ( -9.883 -5.706 -25.433) 27.876 ======================= Grid point 828 (147/213) ======================= q-point: (-0.12 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.834 ( -0.429 -0.248 34.074) 34.078 3.499 ( -0.274 -0.158 48.382) 48.383 4.327 ( 1.482 0.856 -30.916) 30.963 5.585 ( -18.475 -10.666 -19.282) 28.756 5.996 ( -44.922 -25.936 38.321) 64.491 7.313 ( -6.160 -3.557 -38.032) 38.691 8.290 ( -10.343 -5.971 2.818) 12.270 9.184 ( -31.622 -18.257 -6.948) 37.169 11.298 ( 20.578 11.881 12.530) 26.863 12.403 ( 32.905 18.998 29.076) 47.844 13.437 ( 19.470 11.241 -19.845) 29.987 14.041 ( -0.895 -0.517 -0.683) 1.239 14.356 ( 2.178 1.258 0.357) 2.541 15.952 ( -10.280 -5.935 22.396) 25.347 17.102 ( -22.007 -12.706 -27.112) 37.160 ======================= Grid point 829 (148/213) ======================= q-point: (-0.06 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.929 ( 8.685 5.015 41.774) 42.961 3.486 ( -3.075 -1.776 50.101) 50.227 4.441 ( 8.713 5.030 -30.573) 32.185 5.038 ( -32.419 -18.717 57.513) 68.623 5.148 ( -18.177 -10.495 -24.054) 31.924 7.292 ( 3.134 1.809 -49.956) 50.087 8.126 ( -3.494 -2.017 1.468) 4.293 8.497 ( -24.956 -14.409 -7.535) 29.786 11.674 ( 10.503 6.064 8.536) 14.831 13.359 ( 45.581 26.316 19.100) 55.991 13.898 ( 18.807 10.858 -9.737) 23.800 14.023 ( -0.577 -0.333 -1.123) 1.306 14.394 ( 1.021 0.590 0.971) 1.528 15.575 ( -23.364 -13.489 11.708) 29.409 16.495 ( -25.768 -14.877 -14.944) 33.296 ======================= Grid point 831 (149/213) ======================= q-point: ( 0.06 0.06 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.855 ( 4.018 2.471 34.543) 34.864 3.800 ( 28.740 -2.726 46.271) 54.539 4.281 ( -7.784 -3.030 -29.654) 30.808 5.344 ( -0.796 24.975 0.088) 24.988 5.614 ( 12.195 36.595 19.207) 43.091 7.259 ( -0.096 3.431 -33.916) 34.089 8.334 ( 14.005 6.757 -1.773) 15.651 8.935 ( 13.396 32.488 -6.879) 35.808 11.439 ( -8.636 -17.914 10.354) 22.421 12.640 ( -20.088 -37.502 27.752) 50.795 13.550 ( -12.766 -20.531 -17.117) 29.623 14.040 ( 0.847 1.152 -0.920) 1.700 14.359 ( -1.903 -1.515 0.962) 2.616 15.938 ( 13.507 13.483 20.668) 28.132 16.897 ( 8.631 24.424 -25.947) 36.664 ======================= Grid point 832 (150/213) ======================= q-point: ( 0.12 0.06 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.203 ( 24.268 14.414 14.623) 31.789 4.121 ( -4.625 0.621 -25.242) 25.670 4.367 ( 33.383 -3.670 37.109) 50.050 5.510 ( -5.248 17.824 -21.211) 28.198 6.211 ( 11.901 37.095 19.939) 43.763 7.427 ( 9.777 12.183 -7.355) 17.266 8.699 ( 16.075 11.517 -5.400) 20.499 9.570 ( 20.896 26.810 -1.429) 34.021 11.054 ( -11.860 -17.817 11.325) 24.215 12.026 ( -14.423 -19.573 26.890) 36.252 13.100 ( -15.346 -16.186 -23.961) 32.736 14.074 ( 1.054 1.864 -0.583) 2.219 14.303 ( -2.726 -1.262 0.777) 3.103 16.272 ( 12.753 5.126 24.425) 28.026 17.191 ( 2.891 11.386 -27.921) 30.292 ======================= Grid point 833 (151/213) ======================= q-point: ( 0.19 0.06 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.901 ( 28.238 14.430 -9.217) 33.024 4.096 ( 3.405 10.172 -18.841) 21.681 4.891 ( 28.148 -8.084 19.918) 35.417 5.591 ( -4.256 21.047 -18.703) 28.476 6.780 ( 13.480 29.240 12.915) 34.691 7.780 ( 11.967 14.227 16.938) 25.150 9.131 ( 16.263 16.556 -6.584) 24.123 10.045 ( 7.198 6.370 12.162) 15.501 10.739 ( -5.510 -9.204 6.265) 12.423 11.836 ( 7.515 1.475 13.846) 15.823 12.700 ( -13.298 -12.020 -25.972) 31.557 14.105 ( -0.492 2.086 0.534) 2.209 14.247 ( -2.464 0.173 -0.289) 2.487 16.478 ( 7.820 -0.976 23.553) 24.836 17.234 ( -4.630 1.057 -24.350) 24.809 ======================= Grid point 834 (152/213) ======================= q-point: ( 0.25 0.06 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.043 ( -1.640 5.724 -21.035) 21.862 4.789 ( 30.359 12.925 -10.104) 34.508 5.143 ( 11.213 4.744 -22.467) 25.553 5.893 ( 12.268 20.496 10.958) 26.281 7.261 ( 12.457 17.992 8.605) 23.515 8.070 ( 6.826 8.875 28.277) 30.413 9.600 ( 14.489 20.366 -5.586) 25.611 9.926 ( -11.322 -11.216 24.786) 29.468 10.733 ( 7.810 2.365 -2.492) 8.532 12.218 ( 10.163 0.611 -6.220) 11.931 12.471 ( 9.188 6.936 -14.856) 18.794 14.079 ( -4.373 1.666 2.031) 5.101 14.239 ( -0.219 2.662 -1.680) 3.156 16.520 ( 0.802 -6.113 18.925) 19.904 17.074 ( -9.834 -6.069 -18.176) 21.539 ======================= Grid point 835 (153/213) ======================= q-point: ( 0.31 0.06 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.075 ( -1.909 6.424 -16.432) 17.746 4.948 ( -5.712 2.268 -21.671) 22.526 5.800 ( 33.300 18.839 -24.500) 45.432 6.328 ( 13.652 16.897 16.268) 27.139 7.542 ( 4.379 6.832 16.630) 18.504 8.247 ( 7.447 4.910 17.587) 19.720 9.580 ( -10.922 -11.429 21.329) 26.549 10.052 ( 10.604 21.427 -2.617) 24.050 10.987 ( 11.970 6.545 -3.114) 13.993 12.065 ( -4.029 -8.094 -16.571) 18.877 13.165 ( 33.917 18.717 -1.120) 38.755 14.008 ( -5.734 3.071 1.982) 6.799 14.270 ( -0.374 3.591 -1.351) 3.855 16.385 ( -6.252 -9.590 9.849) 15.102 16.787 ( -12.251 -10.838 -8.967) 18.653 ======================= Grid point 836 (154/213) ======================= q-point: ( 0.38 0.06 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.097 ( -3.224 6.220 -11.290) 13.287 4.835 ( -12.169 7.919 -23.012) 27.209 6.407 ( 17.264 4.405 -4.778) 18.447 6.692 ( 7.813 14.112 10.298) 19.137 7.659 ( 7.519 6.637 12.102) 15.718 8.457 ( 9.993 4.142 2.253) 11.049 9.345 ( -3.389 -8.497 15.617) 18.099 10.401 ( 4.702 19.310 -2.080) 19.983 11.104 ( -3.928 -2.125 -8.278) 9.406 12.115 ( 13.988 2.417 -4.570) 14.913 13.861 ( 22.498 8.699 1.816) 24.189 13.961 ( -2.316 7.369 1.244) 7.824 14.291 ( -1.508 3.524 -0.440) 3.859 16.163 ( -5.637 -8.163 -0.426) 9.929 16.426 ( -14.079 -13.930 -0.012) 19.806 ======================= Grid point 837 (155/213) ======================= q-point: ( 0.44 0.06 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.083 ( -5.574 6.077 -5.588) 9.961 4.686 ( -15.703 11.307 -20.350) 28.081 6.442 ( -8.352 -9.645 19.588) 23.377 6.876 ( 2.453 8.179 12.018) 14.743 8.037 ( 19.874 11.917 -15.266) 27.749 8.655 ( 7.675 3.356 -4.004) 9.284 9.294 ( 5.833 -6.105 9.083) 12.402 10.599 ( -2.850 15.920 -1.073) 16.209 10.908 ( -9.625 -5.846 -9.526) 14.750 12.444 ( 14.393 2.268 0.877) 14.597 13.934 ( -3.413 8.294 1.439) 9.083 14.174 ( 2.465 -3.692 6.916) 8.218 14.295 ( -1.905 3.573 0.858) 4.139 16.014 ( -15.080 -14.378 1.936) 20.925 16.149 ( 10.441 0.586 -4.882) 11.541 ======================= Grid point 838 (156/213) ======================= q-point: (-0.50 0.06 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.023 ( -8.710 7.069 0.283) 11.221 4.509 ( -17.779 12.097 -16.058) 26.838 6.054 ( -18.991 -14.129 25.351) 34.684 6.960 ( -0.664 4.528 8.635) 9.773 8.441 ( 12.443 6.232 -22.064) 26.086 8.779 ( 4.608 -1.238 -7.061) 8.522 9.411 ( 12.415 -3.573 3.459) 13.374 10.613 ( -15.839 15.037 0.422) 21.845 10.758 ( 2.316 -3.214 -7.687) 8.648 12.505 ( -5.525 -10.471 -0.993) 11.881 13.982 ( -3.689 11.431 -0.713) 12.033 14.017 ( -7.857 -11.118 13.858) 19.426 14.271 ( -4.000 2.982 1.636) 5.251 15.656 ( -8.736 -9.591 6.511) 14.515 16.495 ( 21.633 5.336 -9.075) 24.059 ======================= Grid point 839 (157/213) ======================= q-point: (-0.44 0.06 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.920 ( -12.952 10.209 5.042) 17.245 4.305 ( -17.912 10.070 -9.619) 22.689 5.535 ( -21.678 -15.028 20.013) 33.110 6.939 ( -5.200 1.429 4.679) 7.140 8.493 ( -7.886 -5.455 -18.702) 21.017 8.882 ( 11.562 -2.961 -10.230) 15.719 9.630 ( 14.693 -2.651 4.653) 15.638 10.384 ( -22.143 9.767 0.227) 24.202 10.885 ( 6.312 4.686 -7.683) 10.992 12.071 ( -21.361 -18.962 0.698) 28.572 13.657 ( -18.462 -14.478 9.601) 25.350 14.040 ( -2.232 9.669 -1.908) 10.104 14.230 ( -4.113 3.049 1.941) 5.476 15.582 ( 5.450 0.461 13.664) 14.718 16.932 ( 21.053 3.678 -11.220) 24.138 ======================= Grid point 840 (158/213) ======================= q-point: (-0.38 0.06 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.767 ( -19.434 15.390 5.949) 25.494 4.091 ( -15.053 5.941 2.405) 16.360 5.013 ( -19.541 -13.725 8.954) 25.503 6.802 ( -9.957 -2.057 -0.134) 10.168 8.174 ( -15.684 -11.592 -14.152) 24.097 9.031 ( 7.840 -7.735 -11.967) 16.264 9.787 ( -1.134 -2.733 7.002) 7.602 10.126 ( -10.066 7.810 5.446) 13.855 10.805 ( -18.609 -7.739 -0.495) 20.161 11.685 ( -1.680 -3.562 -1.589) 4.247 13.108 ( -23.292 -15.061 -0.738) 27.747 14.109 ( 0.350 6.954 -1.824) 7.198 14.186 ( -4.190 2.808 1.639) 5.304 15.780 ( 10.654 5.918 19.588) 23.070 17.285 ( 15.934 0.344 -14.092) 21.274 ======================= Grid point 841 (159/213) ======================= q-point: (-0.31 0.06 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.537 ( -25.002 16.843 4.324) 30.455 3.906 ( -12.386 5.673 20.836) 24.894 4.599 ( -12.521 -10.121 -6.259) 17.274 6.545 ( -13.896 -6.639 -6.353) 16.659 7.751 ( -17.687 -12.191 -10.455) 23.890 8.841 ( -16.817 -20.460 -5.784) 27.109 9.444 ( -29.395 -0.031 0.898) 29.408 10.183 ( 5.273 -2.628 14.980) 16.097 10.491 ( -1.982 0.852 8.675) 8.939 11.687 ( -5.145 1.556 3.017) 6.164 12.695 ( -5.072 -6.854 -16.581) 18.645 14.141 ( -3.369 1.766 1.658) 4.150 14.189 ( 1.576 4.808 -1.878) 5.397 16.014 ( 7.203 6.732 22.842) 24.879 17.491 ( 8.658 -3.165 -18.059) 20.276 ======================= Grid point 842 (160/213) ======================= q-point: (-0.25 0.06 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.247 ( -23.604 12.310 9.632) 28.310 3.776 ( -12.380 12.576 34.345) 38.614 4.370 ( -4.564 -6.237 -19.545) 21.017 6.186 ( -15.786 -11.154 -13.695) 23.688 7.282 ( -22.334 -14.063 -1.373) 26.428 8.093 ( -35.675 -20.611 -0.643) 41.206 8.939 ( -25.553 0.280 -0.272) 25.556 10.164 ( -11.103 -6.974 6.663) 14.707 10.599 ( 11.105 5.291 11.831) 17.067 11.642 ( 4.937 4.359 18.055) 19.219 12.790 ( 14.541 1.217 -26.054) 29.862 14.102 ( -2.747 1.190 0.556) 3.044 14.261 ( 2.377 2.325 -0.818) 3.424 16.147 ( 0.124 5.808 24.484) 25.164 17.515 ( -0.769 -6.415 -22.864) 23.760 ======================= Grid point 843 (161/213) ======================= q-point: (-0.19 0.06 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.988 ( -16.010 7.323 21.398) 27.709 3.742 ( -10.908 21.343 41.700) 48.097 4.279 ( 0.254 -4.981 -26.302) 26.771 5.779 ( -16.131 -12.366 -19.631) 28.258 6.537 ( -40.927 -21.248 24.375) 52.160 7.460 ( -17.689 -5.835 -19.985) 27.320 8.559 ( -19.549 3.825 -0.533) 19.927 9.631 ( -33.056 -9.708 -3.120) 34.594 10.994 ( 22.850 6.992 13.809) 27.598 11.989 ( 25.590 6.299 27.467) 38.065 13.133 ( 21.045 2.148 -24.413) 32.303 14.068 ( -2.074 0.565 -0.327) 2.174 14.319 ( 2.569 0.358 0.127) 2.597 16.127 ( -8.506 4.654 24.370) 26.228 17.320 ( -12.965 -8.426 -27.063) 31.169 ======================= Grid point 848 (162/213) ======================= q-point: ( 0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.542 ( 29.143 18.471 0.843) 34.514 4.176 ( 10.915 4.093 -2.182) 11.859 4.295 ( 17.145 -1.920 15.865) 23.438 5.911 ( -5.469 21.477 -22.960) 31.911 6.979 ( 2.539 33.124 10.845) 34.946 7.805 ( 6.905 25.843 5.832) 27.378 9.014 ( 17.681 19.319 -4.653) 26.599 10.039 ( 4.748 15.104 7.232) 17.406 10.702 ( -3.799 -14.277 10.063) 17.875 11.737 ( 1.533 -6.473 17.996) 19.186 12.780 ( -10.857 -14.354 -26.064) 31.674 14.120 ( 1.660 2.526 0.321) 3.040 14.281 ( -1.213 -0.911 -0.344) 1.556 16.303 ( 9.040 -2.245 24.423) 26.139 17.361 ( -6.143 4.596 -24.459) 25.634 ======================= Grid point 849 (163/213) ======================= q-point: ( 0.19 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.149 ( 3.316 12.611 -17.043) 21.459 4.389 ( 25.552 13.844 -6.860) 29.861 4.777 ( 30.492 -0.919 14.464) 33.762 6.073 ( -2.193 25.476 -16.194) 30.266 7.324 ( 4.529 22.112 6.598) 23.516 8.125 ( 1.566 18.581 17.822) 25.794 9.560 ( 17.626 24.973 -3.859) 30.809 10.001 ( -9.863 -8.718 19.448) 23.484 10.627 ( 4.759 -1.376 1.675) 5.229 11.969 ( 18.060 7.248 3.839) 19.835 12.496 ( -6.544 -4.402 -22.081) 23.447 14.158 ( -1.206 2.955 1.987) 3.760 14.273 ( -0.008 2.460 -1.761) 3.026 16.381 ( 5.639 -8.541 22.465) 24.687 17.206 ( -11.144 -4.119 -20.785) 23.941 ======================= Grid point 850 (164/213) ======================= q-point: ( 0.25 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.222 ( -3.953 11.502 -10.273) 15.921 4.889 ( 15.501 2.100 1.538) 15.718 5.427 ( 32.542 17.575 -22.964) 43.534 6.363 ( 5.164 24.985 -0.680) 25.522 7.572 ( 2.750 12.188 10.953) 16.615 8.245 ( -1.048 7.808 14.389) 16.405 9.663 ( -12.333 -13.065 20.057) 26.927 10.111 ( 12.202 28.084 -2.022) 30.687 10.830 ( 13.253 7.653 -1.360) 15.364 12.034 ( -3.451 -12.723 -15.595) 20.420 12.808 ( 26.319 19.513 -2.344) 32.848 14.143 ( -4.086 4.465 2.578) 6.578 14.322 ( 0.250 5.324 -1.850) 5.642 16.322 ( 0.239 -13.074 18.192) 22.404 16.903 ( -13.911 -10.674 -16.243) 23.902 ======================= Grid point 851 (165/213) ======================= q-point: ( 0.31 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.264 ( -4.881 11.810 -2.776) 13.077 5.065 ( 0.007 8.707 -10.020) 13.274 6.117 ( 23.986 11.503 -19.269) 32.847 6.728 ( 7.665 21.692 4.468) 23.436 7.659 ( -0.463 4.920 17.350) 18.040 8.343 ( 6.206 4.710 2.156) 8.084 9.351 ( -8.384 -10.436 13.765) 19.201 10.533 ( 5.653 21.949 -2.268) 22.779 11.125 ( 5.051 8.041 -3.259) 10.040 11.920 ( 6.242 -4.389 -8.618) 11.510 13.488 ( 28.355 12.049 0.483) 30.813 14.124 ( -4.682 7.942 2.586) 9.575 14.373 ( -1.567 6.356 -1.026) 6.626 16.141 ( -3.712 -13.957 10.690) 17.968 16.516 ( -14.199 -15.376 -9.941) 23.170 ======================= Grid point 852 (166/213) ======================= q-point: ( 0.38 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.286 ( -6.552 12.102 4.394) 14.446 5.098 ( -10.534 16.622 -17.708) 26.473 6.404 ( 3.472 -4.412 7.744) 9.565 6.979 ( -1.342 13.983 7.998) 16.165 7.842 ( 14.702 10.521 -5.265) 18.830 8.536 ( 9.234 3.545 -3.184) 10.391 9.172 ( -1.008 -7.520 6.516) 10.001 10.720 ( 0.291 2.234 -7.185) 7.530 11.136 ( -10.693 13.808 -2.821) 17.691 12.187 ( 17.504 4.885 1.329) 18.222 13.927 ( 12.352 -2.373 5.415) 13.694 14.174 ( -1.234 12.680 1.634) 12.844 14.391 ( -3.419 6.059 0.144) 6.959 15.992 ( 2.971 -8.763 3.875) 10.031 16.099 ( -13.399 -17.151 -5.954) 22.565 ======================= Grid point 853 (167/213) ======================= q-point: ( 0.44 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.278 ( -8.581 12.656 11.061) 18.872 5.036 ( -18.446 21.577 -20.934) 35.271 6.199 ( -13.240 -13.496 22.804) 29.622 7.050 ( -2.521 8.729 10.299) 13.734 8.256 ( 16.176 9.038 -20.872) 27.910 8.686 ( 5.081 -1.891 -5.329) 7.602 9.177 ( 8.029 -3.382 -0.660) 8.737 10.659 ( 1.612 -9.394 -9.249) 13.281 11.106 ( -16.006 23.388 1.812) 28.399 12.434 ( 4.591 -2.543 1.501) 5.459 13.952 ( 0.957 -11.795 11.970) 16.832 14.231 ( -7.310 14.214 0.820) 16.004 14.390 ( -3.814 5.734 0.801) 6.933 15.697 ( -10.258 -15.834 3.800) 19.245 16.153 ( 18.508 -0.801 -7.571) 20.013 ======================= Grid point 855 (168/213) ======================= q-point: (-0.50 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.244 ( -10.256 13.702 16.912) 24.061 4.888 ( -24.435 23.712 -21.285) 40.155 5.745 ( -19.697 -15.597 22.253) 33.563 7.061 ( -4.758 5.137 8.664) 11.140 8.525 ( 3.996 1.674 -21.119) 21.559 8.659 ( 3.403 -10.069 -7.310) 12.900 9.351 ( 13.031 -1.874 -1.867) 13.297 10.668 ( 4.572 -3.193 -9.451) 10.974 11.028 ( -16.778 21.663 2.537) 27.518 12.223 ( -16.542 -15.455 1.405) 22.681 13.754 ( -8.340 -13.835 12.426) 20.380 14.239 ( -7.239 10.623 -0.194) 12.857 14.374 ( -5.628 8.192 0.057) 9.939 15.491 ( 1.722 -5.717 10.209) 11.827 16.542 ( 23.924 -0.867 -10.131) 25.995 ======================= Grid point 856 (169/213) ======================= q-point: (-0.44 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.203 ( -11.086 15.690 21.704) 28.985 4.657 ( -29.031 23.852 -19.934) 42.533 5.220 ( -20.706 -15.337 14.861) 29.746 6.972 ( -9.412 1.358 4.271) 10.424 8.310 ( -13.242 -12.044 -11.886) 21.487 8.772 ( 11.376 -7.572 -14.026) 19.583 9.571 ( 14.241 -2.967 6.063) 15.760 10.564 ( -18.505 6.074 -3.232) 19.742 11.023 ( -8.862 7.552 -4.824) 12.604 11.720 ( -13.389 -12.292 3.104) 18.439 13.353 ( -20.131 -14.068 5.203) 25.105 14.213 ( -4.229 5.804 0.403) 7.193 14.341 ( -7.180 7.285 -1.481) 10.335 15.633 ( 12.144 4.948 17.416) 21.801 16.931 ( 21.707 -3.570 -12.656) 25.379 ======================= Grid point 857 (170/213) ======================= q-point: (-0.38 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.181 ( -11.567 19.605 25.794) 34.401 4.343 ( -32.707 21.345 -16.356) 42.342 4.736 ( -16.526 -12.721 3.448) 21.138 6.742 ( -14.843 -4.602 -3.775) 15.992 7.920 ( -15.539 -12.381 -7.148) 21.115 8.785 ( 0.563 -15.433 -8.663) 17.707 9.766 ( 6.610 -0.677 12.835) 14.453 10.212 ( -23.234 0.460 0.842) 23.253 10.676 ( -18.903 -2.847 3.831) 19.496 11.722 ( 6.357 6.411 -4.760) 10.206 12.832 ( -20.612 -11.098 -4.630) 23.863 14.206 ( -2.033 2.467 2.203) 3.882 14.286 ( -5.632 5.274 -2.779) 8.201 15.930 ( 11.491 8.924 21.207) 25.718 17.220 ( 16.233 -6.164 -15.914) 23.553 ======================= Grid point 858 (171/213) ======================= q-point: (-0.31 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.945 ( -33.808 17.849 -9.425) 39.375 4.196 ( -12.739 24.713 31.655) 42.132 4.401 ( -8.749 -8.708 -11.728) 17.028 6.361 ( -17.845 -11.895 -14.113) 25.673 7.512 ( -18.152 -10.721 -1.129) 21.111 8.412 ( -21.416 -19.304 4.728) 29.217 9.484 ( -31.823 3.656 -0.731) 32.040 10.103 ( 8.706 -5.081 14.867) 17.962 10.539 ( 0.147 3.535 6.030) 6.991 11.772 ( -10.000 6.952 5.452) 13.344 12.579 ( 4.575 -4.666 -20.755) 21.760 14.173 ( -3.352 0.849 1.846) 3.919 14.267 ( -0.960 2.168 -2.071) 3.148 16.181 ( 5.443 9.520 23.296) 25.748 17.371 ( 8.664 -7.799 -19.987) 23.138 ======================= Grid point 866 (172/213) ======================= q-point: ( 0.19 0.19 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.425 ( -2.449 10.486 -0.918) 10.807 4.572 ( 20.865 9.590 9.846) 24.985 4.929 ( 40.511 13.636 -10.236) 43.952 6.586 ( 0.989 23.207 -9.212) 24.988 7.699 ( -0.698 16.145 3.012) 16.439 8.455 ( -10.479 11.620 2.573) 15.857 9.735 ( -9.644 -11.533 18.032) 23.477 10.178 ( 13.637 29.297 -2.443) 32.407 10.700 ( 10.755 9.780 1.759) 14.643 11.899 ( 3.726 -12.073 -9.201) 15.630 12.690 ( 9.753 20.095 -5.330) 22.964 14.219 ( 0.060 2.967 2.660) 3.986 14.347 ( 3.330 4.669 -2.590) 6.293 16.136 ( 3.408 -15.066 21.113) 26.160 17.062 ( -15.451 -9.896 -17.387) 25.278 ======================= Grid point 867 (173/213) ======================= q-point: ( 0.25 0.19 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.487 ( -4.233 13.351 5.366) 14.998 4.981 ( 15.554 7.835 9.784) 19.976 5.750 ( 33.167 13.104 -22.919) 42.391 6.868 ( 4.350 22.920 -2.304) 23.443 7.782 ( -5.679 9.107 9.622) 14.414 8.379 ( -4.548 5.401 -3.319) 7.802 9.418 ( -10.727 -10.410 11.795) 19.041 10.622 ( 6.302 15.837 -4.969) 17.754 11.100 ( 13.866 21.409 1.682) 25.563 11.796 ( 1.816 -8.139 -8.070) 11.605 13.179 ( 20.389 15.666 0.513) 25.718 14.253 ( -1.181 6.108 2.818) 6.830 14.453 ( 1.178 7.407 -1.918) 7.741 15.999 ( 0.717 -17.950 17.536) 25.105 16.641 ( -17.245 -14.716 -14.891) 27.123 ======================= Grid point 868 (174/213) ======================= q-point: ( 0.31 0.19 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.543 ( -5.948 14.840 11.713) 19.819 5.282 ( 6.820 12.028 2.050) 13.979 6.254 ( 12.722 1.799 -8.189) 15.236 7.188 ( 1.637 22.451 -4.839) 23.025 7.753 ( 1.507 4.271 6.500) 7.922 8.448 ( 4.530 5.242 -7.008) 9.854 9.176 ( -6.477 -5.870 4.691) 9.920 10.692 ( -1.668 -8.057 -11.926) 14.489 11.467 ( -1.507 25.545 1.974) 25.665 11.957 ( 15.573 8.761 2.439) 18.034 13.624 ( 17.603 0.520 3.373) 17.931 14.320 ( -0.234 10.938 2.750) 11.281 14.525 ( -2.547 8.382 -0.608) 8.782 15.832 ( 1.586 -15.843 12.117) 20.008 16.175 ( -15.986 -17.430 -12.435) 26.720 ======================= Grid point 869 (175/213) ======================= q-point: ( 0.38 0.19 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.575 ( -8.048 15.467 17.040) 24.379 5.462 ( -3.805 17.664 -6.438) 19.182 6.251 ( -6.266 -9.703 13.982) 18.136 7.267 ( -9.659 14.130 2.745) 17.334 8.054 ( 18.199 9.456 -16.495) 26.319 8.557 ( 4.711 -3.584 -6.647) 8.901 9.101 ( 0.411 2.612 -2.420) 3.584 10.513 ( -0.553 -16.653 -12.201) 20.651 11.616 ( -11.461 26.689 3.103) 29.211 12.326 ( 10.595 8.798 4.810) 14.588 13.753 ( 6.008 -14.026 8.955) 17.692 14.470 ( 0.195 15.591 1.922) 15.710 14.530 ( -5.852 7.469 0.870) 9.528 15.684 ( -7.311 -19.474 4.920) 21.375 15.865 ( 7.086 -7.206 -9.007) 13.537 ======================= Grid point 870 (176/213) ======================= q-point: (-0.56 0.19 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.573 ( -9.834 15.218 20.788) 27.576 5.503 ( -14.484 21.658 -11.708) 28.564 5.918 ( -16.393 -12.583 18.295) 27.601 7.233 ( -7.654 9.388 7.429) 14.210 8.391 ( 10.145 2.756 -20.826) 23.329 8.540 ( 2.631 -10.723 -7.728) 13.477 9.190 ( 4.155 3.369 -7.027) 8.831 10.447 ( 10.284 -9.760 -10.557) 17.677 11.601 ( -18.818 22.951 3.718) 29.912 12.368 ( -11.013 -3.208 3.462) 11.982 13.660 ( 2.210 -14.681 12.589) 19.465 14.469 ( -8.483 6.069 1.836) 10.591 14.594 ( -5.169 14.802 -1.164) 15.722 15.399 ( -1.443 -12.176 6.569) 13.911 16.099 ( 21.806 -4.663 -8.843) 23.988 ======================= Grid point 871 (177/213) ======================= q-point: (-0.50 0.19 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.543 ( -10.284 14.148 22.188) 28.253 5.365 ( -19.867 5.289 7.165) 21.772 5.491 ( -24.458 7.681 -8.757) 27.090 7.164 ( -9.271 4.869 8.188) 13.293 8.350 ( -4.428 -17.101 -7.733) 19.284 8.545 ( 4.760 -2.212 -18.539) 19.268 9.316 ( 10.018 -2.173 -0.982) 10.298 10.625 ( 11.133 -0.726 -12.215) 16.543 11.447 ( -20.783 17.474 2.100) 27.234 11.938 ( -24.140 -11.012 5.582) 27.114 13.494 ( -8.706 -10.148 8.281) 15.728 14.367 ( -7.659 3.336 1.736) 8.533 14.570 ( -9.478 7.328 -3.635) 12.519 15.459 ( 11.965 3.356 15.031) 19.503 16.465 ( 24.447 -6.237 -11.595) 27.767 ======================= Grid point 872 (178/213) ======================= q-point: (-0.44 0.19 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.506 ( -8.610 11.433 19.548) 24.227 4.939 ( -19.926 -9.649 11.815) 25.095 5.217 ( -31.866 28.501 -21.367) 47.794 6.972 ( -14.890 -2.062 1.676) 15.125 8.033 ( -11.277 -14.027 -3.712) 18.376 8.576 ( 5.198 -10.976 -11.147) 16.485 9.502 ( 14.282 -3.837 8.978) 17.301 10.634 ( -13.428 1.276 -5.955) 14.744 11.096 ( -30.480 -0.245 1.365) 30.512 11.665 ( 3.192 5.479 -2.226) 6.720 13.137 ( -21.289 -5.532 1.844) 22.073 14.282 ( -4.547 1.104 2.267) 5.200 14.457 ( -8.351 2.848 -2.950) 9.303 15.788 ( 15.088 9.825 19.026) 26.194 16.807 ( 21.738 -7.855 -14.324) 27.193 ======================= Grid point 883 (179/213) ======================= q-point: ( 0.25 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.718 ( 4.089 8.552 18.650) 20.921 5.233 ( 8.442 16.571 15.254) 24.053 5.943 ( 26.930 5.495 -17.414) 32.538 7.251 ( 11.176 13.870 1.986) 17.923 7.969 ( -15.459 9.409 -2.270) 18.239 8.480 ( -1.480 4.275 -13.129) 13.887 9.251 ( -7.639 -5.304 2.113) 9.537 10.640 ( -4.324 -11.507 -13.542) 18.289 11.641 ( 12.692 23.973 2.231) 27.217 11.834 ( 11.201 15.277 5.797) 19.811 13.413 ( 7.860 6.401 4.372) 11.039 14.391 ( 3.043 7.494 2.433) 8.446 14.619 ( 2.697 8.612 -2.599) 9.391 15.618 ( 1.696 -18.383 15.702) 24.236 16.313 ( -18.874 -16.993 -13.169) 28.608 ======================= Grid point 884 (180/213) ======================= q-point: ( 0.31 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.837 ( -2.904 12.864 21.563) 25.276 5.543 ( 8.427 13.272 12.286) 19.953 6.205 ( 3.638 -5.906 3.281) 7.673 7.620 ( 0.209 19.228 -11.176) 22.241 7.835 ( 4.197 4.016 -5.381) 7.918 8.492 ( -0.980 -3.225 -12.669) 13.110 9.173 ( -1.323 7.099 -3.311) 7.944 10.362 ( -5.292 -21.153 -14.092) 25.962 11.991 ( 0.940 22.507 2.990) 22.724 12.263 ( 11.821 20.204 8.672) 24.963 13.500 ( 4.912 -12.268 7.036) 14.971 14.559 ( 4.695 12.132 1.808) 13.133 14.709 ( -3.174 9.429 -0.305) 9.953 15.499 ( 4.405 -16.890 10.453) 20.345 15.836 ( -13.765 -14.697 -12.381) 23.639 ======================= Grid point 885 (181/213) ======================= q-point: ( 0.38 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.879 ( -7.262 12.883 23.857) 28.069 5.767 ( 0.958 10.411 9.968) 14.445 6.053 ( -8.619 -7.713 11.900) 16.595 7.564 ( -14.974 15.171 -5.412) 21.993 8.212 ( 18.219 5.794 -18.547) 26.637 8.365 ( -1.570 -14.209 -11.249) 18.191 9.275 ( -3.157 11.991 -8.217) 14.875 10.140 ( 7.313 -18.007 -11.783) 22.729 12.109 ( -12.442 19.567 4.243) 23.573 12.543 ( -3.198 11.819 6.873) 14.041 13.404 ( 6.414 -18.198 10.816) 22.120 14.674 ( -7.572 6.988 0.420) 10.312 14.799 ( 1.443 15.021 1.900) 15.209 15.294 ( -3.962 -17.535 3.214) 18.262 15.721 ( 12.147 -7.046 -7.751) 16.040 ======================= Grid point 887 (182/213) ======================= q-point: (-0.56 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.842 ( -9.460 8.763 23.604) 26.897 5.606 ( -16.158 -7.842 20.587) 27.321 5.979 ( -7.401 15.239 -7.513) 18.533 7.450 ( -14.526 11.992 0.411) 18.841 8.165 ( -0.055 -19.265 -11.123) 22.246 8.485 ( 6.511 0.776 -16.911) 18.138 9.236 ( -4.015 -0.354 -6.245) 7.433 10.314 ( 20.252 -2.210 -12.850) 24.086 11.967 ( -19.961 11.050 4.068) 23.175 12.314 ( -24.476 -2.570 6.872) 25.552 13.433 ( 6.822 -5.185 9.486) 12.783 14.554 ( -10.373 2.395 1.853) 10.806 14.798 ( -10.143 1.546 -4.365) 11.150 15.291 ( 11.092 4.322 12.360) 17.161 15.970 ( 22.253 -7.324 -10.582) 25.706 ======================= Grid point 901 (183/213) ======================= q-point: ( 0.31 0.31 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.028 ( 2.822 5.024 25.981) 26.612 5.811 ( 4.360 12.033 17.161) 21.408 6.043 ( -1.025 -8.911 10.915) 14.127 7.892 ( 22.361 5.479 -12.411) 26.154 8.003 ( -15.419 14.522 -13.088) 24.898 8.295 ( -5.472 -15.123 -16.631) 23.135 9.437 ( 7.280 15.838 -8.926) 19.584 9.914 ( -9.961 -20.138 -11.921) 25.434 12.336 ( 6.700 10.181 3.980) 12.821 12.696 ( 8.398 19.213 9.482) 23.012 13.171 ( -7.716 -17.401 9.689) 21.359 14.794 ( 9.744 9.658 0.894) 13.749 14.910 ( -5.420 9.951 -1.632) 11.448 15.147 ( 0.322 -16.250 6.880) 17.649 15.604 ( -7.153 -7.371 -8.642) 13.423 ======================= Grid point 1084 (184/213) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.072 ( 0.000 -0.000 -0.000) 0.000 4.072 ( -0.000 -0.000 -0.000) 0.000 4.087 ( 0.000 -0.000 0.000) 0.000 4.087 ( -0.000 0.000 0.000) 0.000 6.012 ( 0.000 -0.000 0.000) 0.000 6.112 ( 0.000 0.000 -0.000) 0.000 8.111 ( 0.000 -0.000 0.000) 0.000 8.111 ( 0.000 0.000 0.000) 0.000 11.871 ( 0.000 0.000 0.000) 0.000 14.003 ( 0.000 0.000 0.000) 0.000 14.003 ( 0.000 0.000 0.000) 0.000 14.418 ( 0.000 0.000 0.000) 0.000 14.418 ( 0.000 -0.000 0.000) 0.000 14.983 ( 0.000 0.000 0.000) 0.000 16.173 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 1086 (185/213) ======================= q-point: ( 0.06 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.723 ( -11.267 -6.505 37.377) 39.577 3.734 ( -11.801 -6.813 -35.681) 38.194 4.438 ( 10.920 6.305 -40.043) 41.981 4.534 ( 20.931 12.084 34.865) 42.423 6.152 ( 9.577 5.529 51.558) 52.730 6.214 ( 12.190 7.038 -48.007) 50.028 8.182 ( 5.959 3.441 -3.604) 7.768 8.389 ( 22.137 12.781 3.048) 25.743 11.763 ( -9.323 -5.383 -0.146) 10.767 13.660 ( -37.223 -21.491 0.899) 42.991 13.694 ( -23.629 -13.642 -1.283) 27.315 14.011 ( 0.715 0.413 0.007) 0.825 14.401 ( -1.391 -0.803 0.314) 1.636 15.723 ( 36.046 20.811 -1.060) 41.636 16.319 ( 10.355 5.978 1.091) 12.007 ======================= Grid point 1088 (186/213) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.528 ( -5.627 -3.249 -32.401) 33.046 3.599 ( 1.369 0.790 31.829) 31.869 4.562 ( 0.416 0.240 -45.414) 45.417 5.052 ( 22.496 12.988 31.524) 40.847 6.400 ( 13.135 7.583 37.684) 40.622 6.766 ( 31.364 18.108 -23.985) 43.438 8.390 ( 11.556 6.672 -6.198) 14.713 9.063 ( 32.835 18.958 3.596) 38.085 11.434 ( -17.814 -10.285 -1.299) 20.611 12.915 ( -25.061 -14.469 -6.368) 29.630 13.031 ( -29.929 -17.279 6.031) 35.081 14.035 ( 1.272 0.735 -0.138) 1.476 14.353 ( -2.626 -1.516 0.627) 3.096 16.410 ( 18.487 10.674 -19.538) 28.939 16.600 ( 14.862 8.581 19.292) 25.821 ======================= Grid point 1090 (187/213) ======================= q-point: ( 0.19 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.463 ( -0.109 -0.063 -27.091) 27.091 3.797 ( 15.160 8.753 16.776) 24.246 4.515 ( -3.378 -1.950 -42.231) 42.410 5.579 ( 21.799 12.586 26.906) 36.845 6.773 ( 17.967 10.373 24.950) 32.449 7.587 ( 36.007 20.789 -1.969) 41.624 8.721 ( 16.215 9.362 -7.190) 20.057 9.839 ( 30.204 17.438 3.147) 35.018 10.992 ( -17.606 -10.165 -3.910) 20.702 12.358 ( -22.894 -13.218 -18.249) 32.123 12.477 ( -14.745 -8.513 17.568) 24.464 14.069 ( 1.494 0.863 -0.332) 1.757 14.280 ( -3.490 -2.015 0.774) 4.104 16.603 ( 1.803 1.041 -22.849) 22.944 16.973 ( 12.661 7.310 21.837) 26.279 ======================= Grid point 1092 (188/213) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.508 ( 3.546 2.047 -20.876) 21.274 4.283 ( 24.251 14.001 -5.137) 28.469 4.436 ( -2.028 -1.171 -30.889) 30.978 6.066 ( 19.043 10.994 21.507) 30.758 7.221 ( 19.373 11.185 17.773) 28.571 8.361 ( 26.786 15.465 16.521) 35.065 9.142 ( 19.067 11.008 -6.648) 22.998 10.321 ( 7.874 4.546 3.675) 9.807 10.678 ( -8.243 -4.759 -4.619) 10.579 12.020 ( -7.326 -4.230 -24.798) 26.201 12.285 ( 3.435 1.983 18.200) 18.627 14.096 ( 0.244 0.141 0.550) 0.617 14.199 ( -2.757 -1.592 -0.295) 3.197 16.551 ( -5.907 -3.410 -21.632) 22.682 17.155 ( 2.843 1.641 19.614) 19.887 ======================= Grid point 1094 (189/213) ======================= q-point: ( 0.31 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.612 ( 4.941 2.853 -14.789) 15.851 4.359 ( -2.216 -1.280 -28.286) 28.401 4.970 ( 30.697 17.723 -14.070) 38.137 6.468 ( 14.814 8.553 15.852) 23.322 7.660 ( 17.096 9.870 15.712) 25.230 8.741 ( 5.080 2.933 25.719) 26.379 9.599 ( 19.131 11.045 -5.182) 22.690 10.213 ( -13.997 -8.081 11.862) 20.048 10.718 ( 11.993 6.924 -8.660) 16.333 11.843 ( -5.937 -3.428 -14.782) 16.294 12.753 ( 30.508 17.614 2.070) 35.289 14.046 ( -3.867 -2.232 2.429) 5.083 14.186 ( 1.105 0.638 -2.360) 2.683 16.340 ( -11.440 -6.605 -20.506) 24.393 17.118 ( -5.708 -3.296 17.728) 18.914 ======================= Grid point 1096 (190/213) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.726 ( 4.391 2.535 -9.320) 10.610 4.318 ( -1.241 -0.717 -18.889) 18.944 5.702 ( 30.298 17.493 -23.748) 42.284 6.760 ( 9.896 5.714 10.340) 15.411 7.988 ( 9.472 5.469 19.235) 22.127 8.712 ( -4.164 -2.404 20.392) 20.951 9.863 ( -13.509 -7.799 11.864) 19.598 10.018 ( 15.745 9.090 -3.443) 18.504 10.943 ( 1.350 0.780 -7.808) 7.962 11.906 ( 13.878 8.012 -4.905) 16.758 13.514 ( 31.187 18.006 -4.373) 36.276 13.950 ( -3.901 -2.252 2.080) 4.961 14.218 ( 1.368 0.790 -2.089) 2.619 16.047 ( -12.164 -7.023 -18.239) 23.020 16.896 ( -12.848 -7.418 15.641) 21.557 ======================= Grid point 1098 (191/213) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.810 ( 2.520 1.455 -4.476) 5.339 4.298 ( -0.520 -0.300 -9.487) 9.506 6.343 ( 22.204 12.820 -23.178) 34.563 6.935 ( 4.891 2.824 5.088) 7.602 8.054 ( -3.267 -1.886 22.559) 22.872 8.658 ( 0.080 0.046 8.814) 8.815 9.627 ( -6.064 -3.501 7.082) 9.959 10.317 ( 8.981 5.185 -1.717) 10.512 10.833 ( -6.859 -3.960 -7.225) 10.720 12.349 ( 18.400 10.624 2.366) 21.378 13.873 ( -2.409 -1.391 1.223) 3.039 14.114 ( 17.429 10.063 -5.889) 20.969 14.245 ( 0.819 0.473 -1.228) 1.550 15.854 ( -1.900 -1.097 -14.187) 14.355 16.534 ( -16.932 -9.776 13.225) 23.604 ======================= Grid point 1100 (192/213) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.840 ( 0.000 0.000 0.000) 0.000 4.292 ( 0.000 0.000 0.000) 0.000 6.636 ( 0.000 0.000 -0.000) 0.000 6.992 ( 0.000 0.000 0.000) 0.000 7.977 ( -0.000 -0.000 0.000) 0.000 8.669 ( 0.000 0.000 0.000) 0.000 9.563 ( 0.000 0.000 0.000) 0.000 10.425 ( 0.000 0.000 0.000) 0.000 10.737 ( 0.000 0.000 0.000) 0.000 12.594 ( 0.000 0.000 0.000) 0.000 13.844 ( 0.000 0.000 0.000) 0.000 14.255 ( 0.000 0.000 0.000) 0.000 14.306 ( 0.000 0.000 0.000) 0.000 15.928 ( -0.000 -0.000 0.000) 0.000 16.233 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1120 (193/213) ======================= q-point: ( 0.06 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 520 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.515 ( -4.330 -7.500 -0.000) 8.661 3.659 ( -1.061 -1.838 0.000) 2.122 4.693 ( 4.463 7.730 -0.000) 8.926 4.754 ( 9.100 15.761 0.000) 18.199 6.390 ( 8.170 14.152 -0.000) 16.341 6.526 ( 15.488 26.826 0.000) 30.976 8.323 ( 5.964 10.331 0.000) 11.929 8.858 ( 17.876 30.962 0.000) 35.751 11.541 ( -9.272 -16.059 0.000) 18.544 13.084 ( -16.483 -28.550 0.000) 32.967 13.218 ( -17.342 -30.037 -0.000) 34.684 14.031 ( 0.807 1.399 0.000) 1.615 14.370 ( -1.241 -2.149 0.000) 2.482 16.284 ( 16.152 27.976 0.000) 32.304 16.500 ( 5.724 9.914 -0.000) 11.447 ======================= Grid point 1122 (194/213) ======================= q-point: ( 0.12 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.465 ( 1.512 1.374 -14.741) 14.882 3.709 ( 5.101 7.555 11.884) 14.978 4.683 ( -9.880 9.007 -36.711) 39.070 5.221 ( 25.996 6.690 28.444) 39.111 6.713 ( 8.843 19.779 16.876) 27.463 7.239 ( 29.473 28.365 -6.856) 41.475 8.600 ( 11.139 13.838 -3.873) 18.181 9.564 ( 25.004 27.937 1.828) 37.537 11.145 ( -14.409 -16.817 -1.570) 22.201 12.569 ( -19.734 -21.612 -24.312) 38.047 12.602 ( -14.011 -18.497 24.163) 33.501 14.066 ( 1.025 2.246 -0.154) 2.474 14.316 ( -2.398 -1.937 0.422) 3.112 16.628 ( 0.566 8.572 -21.523) 23.174 16.795 ( 15.379 9.336 21.146) 27.764 ======================= Grid point 1124 (195/213) ======================= q-point: ( 0.19 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.552 ( 0.698 10.378 -18.892) 21.566 4.030 ( 19.177 12.721 7.566) 24.225 4.584 ( -10.161 7.685 -35.824) 38.022 5.763 ( 25.635 8.231 24.240) 36.228 7.097 ( 11.885 18.681 14.461) 26.445 8.039 ( 28.600 21.829 6.947) 36.643 8.997 ( 15.135 18.235 -5.446) 24.316 10.179 ( 15.713 12.656 2.847) 20.376 10.768 ( -10.171 -10.557 -3.767) 15.136 12.110 ( -9.594 -8.246 -18.268) 22.221 12.284 ( -6.258 -9.555 15.672) 19.393 14.109 ( 0.561 3.113 -0.104) 3.165 14.248 ( -3.449 -0.940 0.416) 3.599 16.634 ( -5.125 1.004 -20.031) 20.701 17.056 ( 8.317 0.325 18.800) 20.560 ======================= Grid point 1126 (196/213) ======================= q-point: ( 0.25 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.689 ( -0.758 16.049 -12.351) 20.265 4.493 ( -7.930 7.052 -29.373) 31.231 4.613 ( 27.686 16.722 -9.545) 33.723 6.267 ( 19.732 10.325 18.825) 29.160 7.501 ( 13.957 14.666 12.902) 24.007 8.578 ( 14.827 4.223 19.456) 24.824 9.492 ( 14.906 23.408 -4.081) 28.049 10.286 ( -4.219 -8.954 7.629) 12.498 10.628 ( 2.912 1.701 -6.532) 7.351 11.919 ( -8.315 -6.230 -17.169) 20.068 12.433 ( 22.822 13.144 7.660) 27.428 14.124 ( -3.655 2.661 2.257) 5.053 14.201 ( -0.971 1.927 -1.956) 2.912 16.474 ( -10.468 -4.636 -20.167) 23.190 17.103 ( 1.012 -6.830 17.958) 19.240 ======================= Grid point 1128 (197/213) ======================= q-point: ( 0.31 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.841 ( -2.749 19.205 -5.920) 20.284 4.433 ( -7.369 8.096 -24.570) 26.899 5.323 ( 31.585 16.523 -20.083) 40.914 6.657 ( 12.015 10.636 13.008) 20.657 7.868 ( 12.207 9.890 15.090) 21.783 8.676 ( 1.734 -8.081 21.026) 22.592 9.842 ( -1.123 -2.141 2.030) 3.157 10.096 ( -0.589 10.829 7.142) 12.985 10.873 ( 10.758 7.357 -6.604) 14.611 11.782 ( 2.588 -2.036 -9.916) 10.449 13.126 ( 32.264 17.955 -2.014) 36.979 14.057 ( -6.273 3.496 2.632) 7.649 14.232 ( 0.070 3.929 -2.221) 4.514 16.190 ( -13.061 -8.249 -19.079) 24.549 16.962 ( -5.900 -11.940 16.348) 21.086 ======================= Grid point 1130 (198/213) ======================= q-point: ( 0.38 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.973 ( -5.856 20.944 -1.361) 21.790 4.395 ( -6.275 7.974 -16.790) 19.618 6.021 ( 28.403 13.287 -24.908) 40.046 6.909 ( 5.185 8.878 7.332) 12.628 8.070 ( 1.533 1.988 22.230) 22.371 8.613 ( 2.497 -5.765 12.289) 13.802 9.599 ( -5.249 -15.059 7.681) 17.701 10.379 ( 3.752 21.489 0.053) 21.814 10.916 ( -6.738 -2.261 -8.067) 10.752 12.072 ( 21.829 7.651 -0.254) 23.132 13.820 ( 25.941 10.858 -5.485) 28.652 13.995 ( -5.854 6.942 2.101) 9.320 14.269 ( -0.715 4.170 -1.584) 4.517 15.900 ( -8.267 -7.326 -16.337) 19.721 16.663 ( -11.664 -15.016 14.335) 23.813 ======================= Grid point 1132 (199/213) ======================= q-point: ( 0.44 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.052 ( -9.934 21.378 0.277) 23.575 4.373 ( -4.952 7.395 -6.298) 10.903 6.520 ( 14.705 4.044 -14.340) 20.934 7.027 ( -0.292 6.015 2.269) 6.435 8.003 ( -4.112 -2.588 14.653) 15.437 8.648 ( 2.657 -0.579 3.574) 4.490 9.436 ( 3.189 -12.972 2.928) 13.675 10.599 ( -1.406 17.349 1.180) 17.445 10.747 ( -7.227 -2.150 -5.317) 9.226 12.473 ( 13.189 1.634 1.769) 13.407 13.961 ( -5.859 9.733 1.197) 11.423 14.204 ( 8.583 -1.176 -3.843) 9.478 14.298 ( -0.416 4.244 -0.743) 4.328 15.840 ( 6.420 -1.044 -10.733) 12.550 16.287 ( -11.235 -13.280 10.392) 20.263 ======================= Grid point 1154 (200/213) ======================= q-point: ( 0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 522 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.620 ( 7.425 12.861 0.000) 14.850 3.906 ( 7.268 12.589 0.000) 14.536 4.796 ( 0.538 0.932 0.000) 1.076 5.494 ( 12.217 21.160 0.000) 24.434 7.110 ( 10.625 18.403 -0.000) 21.250 7.878 ( 18.075 31.307 0.000) 36.150 8.959 ( 12.437 21.542 0.000) 24.874 10.094 ( 11.571 20.041 0.000) 23.141 10.807 ( -8.379 -14.513 0.000) 16.758 12.159 ( -7.378 -12.780 0.000) 14.757 12.291 ( -7.909 -13.698 -0.000) 15.817 14.123 ( 1.873 3.245 0.000) 3.746 14.277 ( -1.058 -1.833 0.000) 2.117 16.714 ( -0.240 -0.416 0.000) 0.481 16.948 ( 2.858 4.951 -0.000) 5.717 ======================= Grid point 1156 (201/213) ======================= q-point: ( 0.19 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.902 ( 1.404 23.292 -5.433) 23.958 4.282 ( 21.594 11.501 -0.389) 24.469 4.780 ( -6.880 10.299 -19.538) 23.133 6.008 ( 21.413 16.688 13.375) 30.263 7.465 ( 9.361 16.616 4.859) 19.680 8.391 ( 12.823 10.738 7.132) 18.182 9.489 ( 16.874 29.629 -1.968) 34.154 10.242 ( -2.147 -7.370 2.608) 8.107 10.619 ( -1.450 -2.406 -2.101) 3.508 12.006 ( -9.287 -8.390 -12.686) 17.821 12.224 ( 14.067 10.853 9.250) 20.030 14.193 ( 0.813 4.902 0.749) 5.025 14.243 ( -1.631 0.460 -0.523) 1.774 16.611 ( -8.674 -3.859 -13.006) 16.102 16.983 ( 2.285 -7.235 12.139) 14.315 ======================= Grid point 1158 (202/213) ======================= q-point: ( 0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1028 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.139 ( -3.108 26.477 2.784) 26.804 4.677 ( -1.928 10.896 -19.003) 21.989 4.971 ( 22.695 17.634 -19.204) 34.566 6.528 ( 17.357 15.516 13.419) 26.871 7.786 ( 9.775 12.872 7.886) 17.984 8.538 ( 3.362 -7.047 13.744) 15.807 9.899 ( -7.744 -5.072 0.790) 9.290 10.156 ( 9.828 17.098 6.089) 20.640 10.754 ( 11.500 10.344 -4.724) 16.173 11.773 ( -5.971 -7.185 -8.680) 12.753 12.782 ( 26.647 19.341 0.259) 32.927 14.199 ( -4.023 4.411 2.584) 6.505 14.280 ( 0.704 5.771 -1.944) 6.130 16.346 ( -13.657 -8.103 -16.903) 23.193 16.879 ( -1.256 -14.794 15.040) 21.134 ======================= Grid point 1160 (203/213) ======================= q-point: ( 0.31 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.337 ( -5.246 26.511 9.901) 28.782 4.686 ( -10.714 17.248 -23.221) 30.846 5.636 ( 29.813 13.860 -23.688) 40.522 6.911 ( 8.436 13.980 8.865) 18.579 8.049 ( 5.869 7.308 16.028) 18.567 8.466 ( 2.923 -11.109 11.357) 16.153 9.572 ( -9.591 -16.160 6.343) 19.833 10.507 ( 4.655 16.194 0.567) 16.859 11.032 ( -0.020 11.753 -4.172) 12.471 11.796 ( 14.423 4.553 -4.141) 15.682 13.450 ( 27.714 12.899 -3.730) 30.796 14.182 ( -4.818 8.240 2.753) 9.935 14.346 ( -0.991 7.134 -1.324) 7.323 16.000 ( -13.184 -10.322 -16.890) 23.783 16.640 ( -5.860 -19.038 14.514) 24.647 ======================= Grid point 1162 (204/213) ======================= q-point: ( 0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1028 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.492 ( -6.835 24.614 15.122) 29.686 4.661 ( -14.231 20.903 -21.986) 33.509 6.232 ( 23.162 7.034 -21.093) 32.107 7.115 ( 0.533 10.836 3.520) 11.405 8.056 ( -4.760 -3.014 21.481) 22.208 8.530 ( 9.431 -2.137 3.189) 10.182 9.292 ( -3.753 -13.942 4.490) 15.120 10.603 ( 1.092 -5.609 -2.587) 6.273 11.085 ( -10.355 23.731 -2.544) 26.016 12.220 ( 19.061 7.310 1.342) 20.459 13.937 ( 17.381 0.226 -4.541) 17.965 14.210 ( -4.588 13.175 1.971) 14.089 14.384 ( -2.751 6.917 -0.627) 7.471 15.750 ( -2.089 -7.402 -14.102) 16.063 16.303 ( -8.838 -19.449 12.553) 24.777 ======================= Grid point 1164 (205/213) ======================= q-point: ( 0.44 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 520 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.585 ( -7.582 13.133 0.000) 15.165 4.615 ( -18.051 31.265 0.000) 36.101 6.498 ( 3.469 -6.009 0.000) 6.938 7.169 ( -4.384 7.594 0.000) 8.768 7.975 ( -0.089 0.154 -0.000) 0.178 8.619 ( 2.063 -3.573 0.000) 4.125 9.183 ( 5.603 -9.705 0.000) 11.207 10.559 ( 5.169 -8.953 0.000) 10.338 11.127 ( -14.921 25.844 0.000) 29.842 12.450 ( 1.640 -2.840 0.000) 3.280 14.084 ( 5.698 -9.870 0.000) 11.396 14.233 ( -8.757 15.168 -0.000) 17.514 14.399 ( -3.225 5.586 0.000) 6.451 15.759 ( 4.525 -7.838 0.000) 9.050 16.052 ( 4.888 -8.467 0.000) 9.776 ======================= Grid point 1190 (206/213) ======================= q-point: ( 0.19 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 520 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.449 ( 14.575 25.245 -0.000) 29.151 4.508 ( 7.950 13.770 0.000) 15.900 4.989 ( 6.202 10.743 -0.000) 12.405 6.430 ( 13.337 23.101 0.000) 26.674 7.772 ( 7.790 13.492 0.000) 15.580 8.464 ( -1.606 -2.781 -0.000) 3.211 9.956 ( -10.163 -17.603 0.000) 20.326 10.140 ( 17.518 30.342 0.000) 35.036 10.704 ( 6.521 11.296 0.000) 13.043 11.800 ( -5.632 -9.755 0.000) 11.264 12.633 ( 14.610 25.306 0.000) 29.221 14.261 ( 0.844 1.462 -0.000) 1.688 14.307 ( 3.338 5.782 0.000) 6.676 16.454 ( -6.824 -11.820 0.000) 13.648 16.782 ( -6.779 -11.742 -0.000) 13.558 ======================= Grid point 1192 (207/213) ======================= q-point: ( 0.25 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.670 ( -3.446 21.333 9.184) 23.480 4.974 ( 6.520 20.503 -6.484) 22.471 5.315 ( 19.223 15.609 -18.793) 31.086 6.888 ( 12.456 18.875 5.431) 23.258 8.025 ( 6.809 10.580 5.345) 13.670 8.334 ( -2.508 -11.985 5.256) 13.325 9.586 ( -10.411 -16.880 2.564) 19.997 10.551 ( 4.054 8.549 -0.057) 9.462 11.107 ( 13.574 25.756 -0.327) 29.116 11.691 ( 1.963 1.414 -3.115) 3.944 13.169 ( 19.483 17.391 -1.208) 26.144 14.300 ( -0.276 5.403 1.077) 5.516 14.425 ( 1.767 7.912 -0.285) 8.112 16.139 ( -13.832 -11.995 -11.186) 21.455 16.517 ( -4.835 -20.003 10.072) 22.912 ======================= Grid point 1194 (208/213) ======================= q-point: ( 0.31 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.802 ( -4.677 18.424 6.764) 20.176 5.172 ( -9.526 28.689 -4.524) 30.566 5.880 ( 25.174 9.777 -23.274) 35.651 7.213 ( 3.882 15.017 3.052) 15.808 8.095 ( -3.962 -5.500 22.438) 23.440 8.314 ( 10.527 -1.080 -4.240) 11.400 9.271 ( -7.666 -11.883 3.847) 14.655 10.523 ( -2.537 -11.178 -2.666) 11.768 11.481 ( -2.511 27.825 -0.657) 27.946 11.992 ( 18.166 14.538 0.091) 23.267 13.619 ( 17.827 2.914 -3.503) 18.400 14.372 ( -0.025 9.854 1.561) 9.977 14.520 ( -1.448 9.682 0.723) 9.816 15.778 ( -11.510 -10.942 -14.655) 21.610 16.204 ( -5.190 -22.953 12.602) 26.694 ======================= Grid point 1196 (209/213) ======================= q-point: ( 0.38 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.875 ( -7.335 16.431 2.484) 18.165 5.254 ( -15.578 30.936 -1.858) 34.686 6.300 ( 14.139 -0.469 -11.717) 18.369 7.332 ( -3.883 10.132 0.209) 10.853 7.994 ( -1.699 -1.910 12.028) 12.297 8.458 ( 8.535 -7.375 -0.926) 11.318 9.101 ( -2.888 -2.587 2.104) 4.411 10.358 ( 2.487 -15.654 -1.981) 15.973 11.646 ( -11.079 27.898 -0.417) 30.020 12.391 ( 8.303 9.726 1.217) 12.846 13.821 ( 10.550 -11.141 -2.452) 15.538 14.491 ( -0.642 11.913 -0.081) 11.931 14.557 ( -6.844 11.274 1.863) 13.320 15.583 ( 2.064 -9.607 -10.290) 14.228 15.908 ( -1.999 -17.826 8.866) 20.009 ======================= Grid point 1224 (210/213) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 522 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.968 ( 5.903 10.224 -0.000) 11.806 5.478 ( 12.982 22.486 0.000) 25.965 5.619 ( 9.430 16.333 -0.000) 18.859 7.261 ( 9.537 16.518 0.000) 19.074 8.082 ( -6.516 -11.287 0.000) 13.033 8.218 ( 4.258 7.376 -0.000) 8.517 9.284 ( -6.695 -11.595 0.000) 13.389 10.485 ( -6.746 -11.685 0.000) 13.493 11.662 ( 13.388 23.190 0.000) 26.777 11.902 ( 11.508 19.932 0.000) 23.015 13.457 ( 5.759 9.974 0.000) 11.517 14.422 ( 3.880 6.720 -0.000) 7.760 14.587 ( 4.359 7.551 0.000) 8.719 15.866 ( -8.244 -14.278 0.000) 16.487 16.091 ( -11.907 -20.624 -0.000) 23.814 ======================= Grid point 1226 (211/213) ======================= q-point: ( 0.31 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.128 ( -1.534 13.540 0.800) 13.650 5.734 ( -6.275 23.934 10.221) 26.771 6.029 ( 17.885 4.769 -17.618) 25.554 7.510 ( -0.993 13.989 -2.310) 14.213 7.929 ( 2.930 -7.759 11.716) 14.354 8.287 ( 1.106 -5.277 -2.707) 6.034 9.158 ( -1.610 2.317 1.597) 3.242 10.192 ( -5.442 -19.389 -1.465) 20.191 12.017 ( 1.336 22.979 -0.588) 23.025 12.372 ( 11.814 21.395 1.400) 24.480 13.553 ( 4.932 -9.327 -1.836) 10.709 14.579 ( 3.241 10.552 -0.231) 11.041 14.725 ( 1.379 9.648 2.259) 10.004 15.563 ( -11.576 -10.392 -13.412) 20.539 15.735 ( -1.680 -21.446 11.704) 24.489 ======================= Grid point 1228 (212/213) ======================= q-point: ( 0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 522 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.185 ( -7.399 12.815 0.000) 14.797 5.800 ( -11.997 20.779 0.000) 23.994 6.226 ( 3.465 -6.001 0.000) 6.930 7.540 ( -6.357 11.010 0.000) 12.713 7.980 ( 0.576 -0.997 0.000) 1.151 8.219 ( 7.782 -13.479 -0.000) 15.565 9.190 ( -5.387 9.330 0.000) 10.774 10.014 ( 9.622 -16.665 0.000) 19.244 12.155 ( -11.610 20.109 0.000) 23.220 12.616 ( -6.839 11.846 0.000) 13.678 13.519 ( 9.743 -16.875 0.000) 19.485 14.677 ( -4.617 7.996 0.000) 9.233 14.817 ( -6.078 10.528 0.000) 12.156 15.354 ( 6.128 -10.614 0.000) 12.256 15.615 ( 6.355 -11.006 0.000) 12.709 ======================= Grid point 1260 (213/213) ======================= q-point: ( 0.31 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 2.98e-04 Number of triplets: 520 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.333 ( 3.270 5.663 0.000) 6.539 6.074 ( 2.551 4.419 0.000) 5.103 6.093 ( 3.245 5.621 -0.000) 6.491 7.780 ( 5.217 9.036 0.000) 10.434 7.832 ( 1.180 2.044 -0.000) 2.361 8.085 ( -7.459 -12.920 0.000) 14.919 9.345 ( 7.705 13.345 0.000) 15.410 9.787 ( -10.516 -18.215 0.000) 21.032 12.379 ( 6.154 10.659 0.000) 12.308 12.797 ( 10.607 18.372 0.000) 21.214 13.273 ( -9.134 -15.820 0.000) 18.267 14.802 ( 5.697 9.867 -0.000) 11.394 14.888 ( 3.471 6.012 0.000) 6.942 15.264 ( -9.177 -15.894 0.000) 18.353 15.473 ( -2.736 -4.739 -0.000) 5.472 =================== 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 3/30720 10.0 1218.174 1218.174 808.605 -0.000 0.000 0.000 3/30720 20.0 1337.338 1337.338 1351.583 -0.000 0.000 0.000 3/30720 30.0 542.290 542.290 593.011 -0.000 0.000 0.000 3/30720 40.0 287.914 287.914 294.605 0.000 0.000 0.000 3/30720 50.0 174.777 174.777 171.667 0.000 0.000 0.000 3/30720 60.0 119.248 119.248 113.892 0.000 0.000 0.000 3/30720 70.0 88.805 88.805 82.945 0.000 0.000 0.000 3/30720 80.0 70.317 70.317 64.477 0.000 0.000 0.000 3/30720 90.0 58.118 58.118 52.489 0.000 0.000 0.000 3/30720 100.0 49.540 49.540 44.189 0.000 0.000 0.000 3/30720 110.0 43.210 43.210 38.153 0.000 0.000 0.000 3/30720 120.0 38.361 38.361 33.589 0.000 0.000 0.000 3/30720 130.0 34.534 34.534 30.031 0.000 0.000 0.000 3/30720 140.0 31.442 31.442 27.186 0.000 0.000 0.000 3/30720 150.0 28.891 28.891 24.862 0.000 0.000 0.000 3/30720 160.0 26.751 26.751 22.929 0.000 0.000 0.000 3/30720 170.0 24.930 24.930 21.297 0.000 0.000 0.000 3/30720 180.0 23.360 23.360 19.900 0.000 0.000 0.000 3/30720 190.0 21.991 21.991 18.690 0.000 0.000 0.000 3/30720 200.0 20.787 20.787 17.631 0.000 0.000 0.000 3/30720 210.0 19.717 19.717 16.696 0.000 0.000 0.000 3/30720 220.0 18.760 18.760 15.863 0.000 0.000 0.000 3/30720 230.0 17.899 17.899 15.116 0.000 0.000 0.000 3/30720 240.0 17.118 17.118 14.441 0.000 0.000 0.000 3/30720 250.0 16.407 16.407 13.829 0.000 0.000 0.000 3/30720 260.0 15.757 15.757 13.270 0.000 0.000 0.000 3/30720 270.0 15.159 15.159 12.758 0.000 0.000 0.000 3/30720 280.0 14.607 14.607 12.286 0.000 0.000 0.000 3/30720 290.0 14.095 14.095 11.850 0.000 0.000 0.000 3/30720 300.0 13.620 13.620 11.445 0.000 0.000 0.000 3/30720 310.0 13.177 13.177 11.069 0.000 0.000 0.000 3/30720 320.0 12.764 12.764 10.717 0.000 0.000 0.000 3/30720 330.0 12.376 12.376 10.388 0.000 0.000 0.000 3/30720 340.0 12.012 12.012 10.080 0.000 0.000 0.000 3/30720 350.0 11.670 11.670 9.790 0.000 0.000 0.000 3/30720 360.0 11.347 11.347 9.517 0.000 0.000 0.000 3/30720 370.0 11.041 11.041 9.259 0.000 0.000 0.000 3/30720 380.0 10.753 10.753 9.015 0.000 0.000 0.000 3/30720 390.0 10.479 10.479 8.784 0.000 0.000 0.000 3/30720 400.0 10.219 10.219 8.565 0.000 0.000 0.000 3/30720 410.0 9.972 9.972 8.357 0.000 0.000 0.000 3/30720 420.0 9.737 9.737 8.159 0.000 0.000 0.000 3/30720 430.0 9.513 9.513 7.970 0.000 0.000 0.000 3/30720 440.0 9.299 9.299 7.790 0.000 0.000 0.000 3/30720 450.0 9.095 9.095 7.618 0.000 0.000 0.000 3/30720 460.0 8.900 8.900 7.453 0.000 0.000 0.000 3/30720 470.0 8.712 8.712 7.296 0.000 0.000 0.000 3/30720 480.0 8.533 8.533 7.145 0.000 0.000 0.000 3/30720 490.0 8.361 8.361 7.001 0.000 0.000 0.000 3/30720 500.0 8.196 8.196 6.862 0.000 0.000 0.000 3/30720 510.0 8.037 8.037 6.728 0.000 0.000 0.000 3/30720 520.0 7.885 7.885 6.600 0.000 0.000 0.000 3/30720 530.0 7.738 7.738 6.477 0.000 0.000 0.000 3/30720 540.0 7.597 7.597 6.358 0.000 0.000 0.000 3/30720 550.0 7.460 7.460 6.244 0.000 0.000 0.000 3/30720 560.0 7.329 7.329 6.133 0.000 0.000 0.000 3/30720 570.0 7.202 7.202 6.027 0.000 0.000 0.000 3/30720 580.0 7.079 7.079 5.924 0.000 0.000 0.000 3/30720 590.0 6.961 6.961 5.824 0.000 0.000 0.000 3/30720 600.0 6.847 6.847 5.728 0.000 0.000 0.000 3/30720 610.0 6.736 6.736 5.635 0.000 0.000 0.000 3/30720 620.0 6.629 6.629 5.545 0.000 0.000 0.000 3/30720 630.0 6.525 6.525 5.458 0.000 0.000 0.000 3/30720 640.0 6.424 6.424 5.374 0.000 0.000 0.000 3/30720 650.0 6.327 6.327 5.292 0.000 0.000 0.000 3/30720 660.0 6.232 6.232 5.213 0.000 0.000 0.000 3/30720 670.0 6.140 6.140 5.135 0.000 0.000 0.000 3/30720 680.0 6.051 6.051 5.061 0.000 0.000 0.000 3/30720 690.0 5.964 5.964 4.988 0.000 0.000 0.000 3/30720 700.0 5.880 5.880 4.918 0.000 0.000 0.000 3/30720 710.0 5.798 5.798 4.849 0.000 0.000 0.000 3/30720 720.0 5.719 5.719 4.782 0.000 0.000 0.000 3/30720 730.0 5.641 5.641 4.717 0.000 0.000 0.000 3/30720 740.0 5.566 5.566 4.654 0.000 0.000 0.000 3/30720 750.0 5.493 5.493 4.593 0.000 0.000 0.000 3/30720 760.0 5.421 5.421 4.533 0.000 0.000 0.000 3/30720 770.0 5.352 5.352 4.475 0.000 0.000 0.000 3/30720 780.0 5.284 5.284 4.418 0.000 0.000 0.000 3/30720 790.0 5.218 5.218 4.362 0.000 0.000 0.000 3/30720 800.0 5.153 5.153 4.308 0.000 0.000 0.000 3/30720 810.0 5.091 5.091 4.256 0.000 0.000 0.000 3/30720 820.0 5.029 5.029 4.204 0.000 0.000 0.000 3/30720 830.0 4.969 4.969 4.154 0.000 0.000 0.000 3/30720 840.0 4.911 4.911 4.105 0.000 0.000 0.000 3/30720 850.0 4.854 4.854 4.057 0.000 0.000 0.000 3/30720 860.0 4.798 4.798 4.010 0.000 0.000 0.000 3/30720 870.0 4.743 4.743 3.965 0.000 0.000 0.000 3/30720 880.0 4.690 4.690 3.920 0.000 0.000 0.000 3/30720 890.0 4.638 4.638 3.876 0.000 0.000 0.000 3/30720 900.0 4.587 4.587 3.834 0.000 0.000 0.000 3/30720 910.0 4.537 4.537 3.792 0.000 0.000 0.000 3/30720 920.0 4.488 4.488 3.751 0.000 0.000 0.000 3/30720 930.0 4.440 4.440 3.711 0.000 0.000 0.000 3/30720 940.0 4.394 4.394 3.672 0.000 0.000 0.000 3/30720 950.0 4.348 4.348 3.633 0.000 0.000 0.000 3/30720 960.0 4.303 4.303 3.596 0.000 0.000 0.000 3/30720 970.0 4.259 4.259 3.559 0.000 0.000 0.000 3/30720 980.0 4.216 4.216 3.523 0.000 0.000 0.000 3/30720 990.0 4.174 4.174 3.488 0.000 0.000 0.000 3/30720 1000.0 4.133 4.133 3.453 0.000 0.000 0.000 3/30720 Thermal conductivity related properties were written into "kappa-m16168.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 21:02:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|