----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:45:49]------------------------- 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 3] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P3m1 (156) Number of symmetry operations in supercell: 162 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.233713385250246 0.000000000000000 0.000000000000000 b -2.116856692625123 3.666503343968927 0.000000000000000 c 0.000000000000000 0.000000000000000 4.801789229999999 Atomic positions (fractional): *1 Sr 0.00000000000000 0.00000000000000 0.00629804532375 87.620 *2 Al 0.66666666666667 0.33333333333333 0.46408278685230 26.982 *3 Ge 0.33333333333333 0.66666666666667 0.56034809084858 72.640 *4 H 0.66666666666667 0.33333333333333 0.09846909697535 1.008 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.233713385250246 0.000000000000000 0.000000000000000 b -2.116856692625123 3.666503343968927 0.000000000000000 c 0.000000000000000 0.000000000000000 4.801789229999999 Atomic positions (fractional): *1 Sr 0.00000000000000 0.00000000000000 0.00629804532375 87.620 > 1 *2 Al 0.66666666666667 0.33333333333333 0.46408278685230 26.982 > 2 *3 Ge 0.33333333333333 0.66666666666667 0.56034809084858 72.640 > 3 *4 H 0.66666666666667 0.33333333333333 0.09846909697535 1.008 > 4 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.701140155750737 0.000000000000000 0.000000000000000 b -6.350570077875369 10.999510031906782 0.000000000000000 c 0.000000000000000 0.000000000000000 14.405367689999997 Atomic positions (fractional): *1 Sr 0.00000000000000 0.00000000000000 0.00209934844125 87.620 > 1 2 Sr 0.33333333333333 0.00000000000000 0.00209934844125 87.620 > 1 3 Sr 0.66666666666667 0.00000000000000 0.00209934844125 87.620 > 1 4 Sr 0.00000000000000 0.33333333333333 0.00209934844125 87.620 > 1 5 Sr 0.33333333333333 0.33333333333333 0.00209934844125 87.620 > 1 6 Sr 0.66666666666667 0.33333333333333 0.00209934844125 87.620 > 1 7 Sr 0.00000000000000 0.66666666666667 0.00209934844125 87.620 > 1 8 Sr 0.33333333333333 0.66666666666667 0.00209934844125 87.620 > 1 9 Sr 0.66666666666667 0.66666666666667 0.00209934844125 87.620 > 1 10 Sr 0.00000000000000 0.00000000000000 0.33543268177458 87.620 > 1 11 Sr 0.33333333333333 0.00000000000000 0.33543268177458 87.620 > 1 12 Sr 0.66666666666667 0.00000000000000 0.33543268177458 87.620 > 1 13 Sr 0.00000000000000 0.33333333333333 0.33543268177458 87.620 > 1 14 Sr 0.33333333333333 0.33333333333333 0.33543268177458 87.620 > 1 15 Sr 0.66666666666667 0.33333333333333 0.33543268177458 87.620 > 1 16 Sr 0.00000000000000 0.66666666666667 0.33543268177458 87.620 > 1 17 Sr 0.33333333333333 0.66666666666667 0.33543268177458 87.620 > 1 18 Sr 0.66666666666667 0.66666666666667 0.33543268177458 87.620 > 1 19 Sr 0.00000000000000 0.00000000000000 0.66876601510792 87.620 > 1 20 Sr 0.33333333333333 0.00000000000000 0.66876601510792 87.620 > 1 21 Sr 0.66666666666667 0.00000000000000 0.66876601510792 87.620 > 1 22 Sr 0.00000000000000 0.33333333333333 0.66876601510792 87.620 > 1 23 Sr 0.33333333333333 0.33333333333333 0.66876601510792 87.620 > 1 24 Sr 0.66666666666667 0.33333333333333 0.66876601510792 87.620 > 1 25 Sr 0.00000000000000 0.66666666666667 0.66876601510792 87.620 > 1 26 Sr 0.33333333333333 0.66666666666667 0.66876601510792 87.620 > 1 27 Sr 0.66666666666667 0.66666666666667 0.66876601510792 87.620 > 1 *28 Al 0.22222222222222 0.11111111111111 0.15469426228410 26.982 > 2 29 Al 0.55555555555556 0.11111111111111 0.15469426228410 26.982 > 2 30 Al 0.88888888888889 0.11111111111111 0.15469426228410 26.982 > 2 31 Al 0.22222222222222 0.44444444444444 0.15469426228410 26.982 > 2 32 Al 0.55555555555556 0.44444444444444 0.15469426228410 26.982 > 2 33 Al 0.88888888888889 0.44444444444444 0.15469426228410 26.982 > 2 34 Al 0.22222222222222 0.77777777777778 0.15469426228410 26.982 > 2 35 Al 0.55555555555556 0.77777777777778 0.15469426228410 26.982 > 2 36 Al 0.88888888888889 0.77777777777778 0.15469426228410 26.982 > 2 37 Al 0.22222222222222 0.11111111111111 0.48802759561743 26.982 > 2 38 Al 0.55555555555556 0.11111111111111 0.48802759561743 26.982 > 2 39 Al 0.88888888888889 0.11111111111111 0.48802759561743 26.982 > 2 40 Al 0.22222222222222 0.44444444444444 0.48802759561743 26.982 > 2 41 Al 0.55555555555556 0.44444444444444 0.48802759561743 26.982 > 2 42 Al 0.88888888888889 0.44444444444444 0.48802759561743 26.982 > 2 43 Al 0.22222222222222 0.77777777777778 0.48802759561743 26.982 > 2 44 Al 0.55555555555556 0.77777777777778 0.48802759561743 26.982 > 2 45 Al 0.88888888888889 0.77777777777778 0.48802759561743 26.982 > 2 46 Al 0.22222222222222 0.11111111111111 0.82136092895077 26.982 > 2 47 Al 0.55555555555556 0.11111111111111 0.82136092895077 26.982 > 2 48 Al 0.88888888888889 0.11111111111111 0.82136092895077 26.982 > 2 49 Al 0.22222222222222 0.44444444444444 0.82136092895077 26.982 > 2 50 Al 0.55555555555556 0.44444444444444 0.82136092895077 26.982 > 2 51 Al 0.88888888888889 0.44444444444444 0.82136092895077 26.982 > 2 52 Al 0.22222222222222 0.77777777777778 0.82136092895077 26.982 > 2 53 Al 0.55555555555556 0.77777777777778 0.82136092895077 26.982 > 2 54 Al 0.88888888888889 0.77777777777778 0.82136092895077 26.982 > 2 *55 Ge 0.11111111111111 0.22222222222222 0.18678269694953 72.640 > 3 56 Ge 0.44444444444444 0.22222222222222 0.18678269694953 72.640 > 3 57 Ge 0.77777777777778 0.22222222222222 0.18678269694953 72.640 > 3 58 Ge 0.11111111111111 0.55555555555556 0.18678269694953 72.640 > 3 59 Ge 0.44444444444444 0.55555555555556 0.18678269694953 72.640 > 3 60 Ge 0.77777777777778 0.55555555555556 0.18678269694953 72.640 > 3 61 Ge 0.11111111111111 0.88888888888889 0.18678269694953 72.640 > 3 62 Ge 0.44444444444444 0.88888888888889 0.18678269694953 72.640 > 3 63 Ge 0.77777777777778 0.88888888888889 0.18678269694953 72.640 > 3 64 Ge 0.11111111111111 0.22222222222222 0.52011603028286 72.640 > 3 65 Ge 0.44444444444444 0.22222222222222 0.52011603028286 72.640 > 3 66 Ge 0.77777777777778 0.22222222222222 0.52011603028286 72.640 > 3 67 Ge 0.11111111111111 0.55555555555556 0.52011603028286 72.640 > 3 68 Ge 0.44444444444444 0.55555555555556 0.52011603028286 72.640 > 3 69 Ge 0.77777777777778 0.55555555555556 0.52011603028286 72.640 > 3 70 Ge 0.11111111111111 0.88888888888889 0.52011603028286 72.640 > 3 71 Ge 0.44444444444444 0.88888888888889 0.52011603028286 72.640 > 3 72 Ge 0.77777777777778 0.88888888888889 0.52011603028286 72.640 > 3 73 Ge 0.11111111111111 0.22222222222222 0.85344936361619 72.640 > 3 74 Ge 0.44444444444444 0.22222222222222 0.85344936361619 72.640 > 3 75 Ge 0.77777777777778 0.22222222222222 0.85344936361619 72.640 > 3 76 Ge 0.11111111111111 0.55555555555556 0.85344936361619 72.640 > 3 77 Ge 0.44444444444444 0.55555555555556 0.85344936361619 72.640 > 3 78 Ge 0.77777777777778 0.55555555555556 0.85344936361619 72.640 > 3 79 Ge 0.11111111111111 0.88888888888889 0.85344936361619 72.640 > 3 80 Ge 0.44444444444444 0.88888888888889 0.85344936361619 72.640 > 3 81 Ge 0.77777777777778 0.88888888888889 0.85344936361619 72.640 > 3 *82 H 0.22222222222222 0.11111111111111 0.03282303232512 1.008 > 4 83 H 0.55555555555556 0.11111111111111 0.03282303232512 1.008 > 4 84 H 0.88888888888889 0.11111111111111 0.03282303232512 1.008 > 4 85 H 0.22222222222222 0.44444444444444 0.03282303232512 1.008 > 4 86 H 0.55555555555556 0.44444444444444 0.03282303232512 1.008 > 4 87 H 0.88888888888889 0.44444444444444 0.03282303232512 1.008 > 4 88 H 0.22222222222222 0.77777777777778 0.03282303232512 1.008 > 4 89 H 0.55555555555556 0.77777777777778 0.03282303232512 1.008 > 4 90 H 0.88888888888889 0.77777777777778 0.03282303232512 1.008 > 4 91 H 0.22222222222222 0.11111111111111 0.36615636565845 1.008 > 4 92 H 0.55555555555556 0.11111111111111 0.36615636565845 1.008 > 4 93 H 0.88888888888889 0.11111111111111 0.36615636565845 1.008 > 4 94 H 0.22222222222222 0.44444444444444 0.36615636565845 1.008 > 4 95 H 0.55555555555556 0.44444444444444 0.36615636565845 1.008 > 4 96 H 0.88888888888889 0.44444444444444 0.36615636565845 1.008 > 4 97 H 0.22222222222222 0.77777777777778 0.36615636565845 1.008 > 4 98 H 0.55555555555556 0.77777777777778 0.36615636565845 1.008 > 4 99 H 0.88888888888889 0.77777777777778 0.36615636565845 1.008 > 4 100 H 0.22222222222222 0.11111111111111 0.69948969899178 1.008 > 4 101 H 0.55555555555556 0.11111111111111 0.69948969899178 1.008 > 4 102 H 0.88888888888889 0.11111111111111 0.69948969899178 1.008 > 4 103 H 0.22222222222222 0.44444444444444 0.69948969899178 1.008 > 4 104 H 0.55555555555556 0.44444444444444 0.69948969899178 1.008 > 4 105 H 0.88888888888889 0.44444444444444 0.69948969899178 1.008 > 4 106 H 0.22222222222222 0.77777777777778 0.69948969899178 1.008 > 4 107 H 0.55555555555556 0.77777777777778 0.69948969899178 1.008 > 4 108 H 0.88888888888889 0.77777777777778 0.69948969899178 1.008 > 4 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 19.0995285 -0.0000000 0.0000000 0.0000000 19.0995285 0.0000000 0.0000000 0.0000000 12.9387150 -------------------------- Born effective charges -------------------------- 1 Sr 2.1307540 0.0000000 0.0000000 0.0000000 2.1307540 0.0000000 0.0000000 0.0000000 2.0845148 2 Al 2.3109400 0.0000000 0.0000000 0.0000000 2.3109400 0.0000000 0.0000000 0.0000000 1.4244062 3 Ge -3.2887716 -0.0000000 0.0000000 0.0000000 -3.2887716 0.0000000 0.0000000 0.0000000 -1.8452172 4 H -1.1529224 -0.0000000 0.0000000 0.0000000 -1.1529224 0.0000000 0.0000000 0.0000000 -1.6637037 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 324/324 Permutation basis: 2406/2406 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 370 Number of blocks in projector: 278 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: 159 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 126 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 85 Use standard eigh solver. Tree of FC basis block matrices: - (370, 362), data: False |-- (85, 81), data: True |-- (126, 126), data: True |-- (159, 155), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.006 Solver_block: 80 / 80 - Time: 0.225 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.233 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 324/324 Permutation basis: 2406/2406 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 370 Number of blocks in projector: 278 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: 159 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 126 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 85 Use standard eigh solver. Tree of FC basis block matrices: - (370, 362), data: False |-- (85, 81), data: True |-- (126, 126), data: True |-- (159, 155), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 04:45:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:45:53]------------------------- 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 3] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P3m1 (156) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.233713385250246 0.000000000000000 0.000000000000000 b -2.116856692625123 3.666503343968927 0.000000000000000 c 0.000000000000000 0.000000000000000 4.801789229999999 Atomic positions (fractional): 1 Sr 0.00000000000000 0.00000000000000 0.00629804532375 87.620 2 Al 0.66666666666667 0.33333333333333 0.46408278685230 26.982 3 Ge 0.33333333333333 0.66666666666667 0.56034809084858 72.640 4 H 0.66666666666667 0.33333333333333 0.09846909697535 1.008 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.701140155750737 0.000000000000000 0.000000000000000 b -6.350570077875369 10.999510031906782 0.000000000000000 c 0.000000000000000 0.000000000000000 14.405367689999997 Atomic positions (fractional): 1 Sr 0.00000000000000 0.00000000000000 0.00209934844125 87.620 > 1 2 Sr 0.33333333333333 0.00000000000000 0.00209934844125 87.620 > 1 3 Sr 0.66666666666667 0.00000000000000 0.00209934844125 87.620 > 1 4 Sr 0.00000000000000 0.33333333333333 0.00209934844125 87.620 > 1 5 Sr 0.33333333333333 0.33333333333333 0.00209934844125 87.620 > 1 6 Sr 0.66666666666667 0.33333333333333 0.00209934844125 87.620 > 1 7 Sr 0.00000000000000 0.66666666666667 0.00209934844125 87.620 > 1 8 Sr 0.33333333333333 0.66666666666667 0.00209934844125 87.620 > 1 9 Sr 0.66666666666667 0.66666666666667 0.00209934844125 87.620 > 1 10 Sr 0.00000000000000 0.00000000000000 0.33543268177458 87.620 > 1 11 Sr 0.33333333333333 0.00000000000000 0.33543268177458 87.620 > 1 12 Sr 0.66666666666667 0.00000000000000 0.33543268177458 87.620 > 1 13 Sr 0.00000000000000 0.33333333333333 0.33543268177458 87.620 > 1 14 Sr 0.33333333333333 0.33333333333333 0.33543268177458 87.620 > 1 15 Sr 0.66666666666667 0.33333333333333 0.33543268177458 87.620 > 1 16 Sr 0.00000000000000 0.66666666666667 0.33543268177458 87.620 > 1 17 Sr 0.33333333333333 0.66666666666667 0.33543268177458 87.620 > 1 18 Sr 0.66666666666667 0.66666666666667 0.33543268177458 87.620 > 1 19 Sr 0.00000000000000 0.00000000000000 0.66876601510792 87.620 > 1 20 Sr 0.33333333333333 0.00000000000000 0.66876601510792 87.620 > 1 21 Sr 0.66666666666667 0.00000000000000 0.66876601510792 87.620 > 1 22 Sr 0.00000000000000 0.33333333333333 0.66876601510792 87.620 > 1 23 Sr 0.33333333333333 0.33333333333333 0.66876601510792 87.620 > 1 24 Sr 0.66666666666667 0.33333333333333 0.66876601510792 87.620 > 1 25 Sr 0.00000000000000 0.66666666666667 0.66876601510792 87.620 > 1 26 Sr 0.33333333333333 0.66666666666667 0.66876601510792 87.620 > 1 27 Sr 0.66666666666667 0.66666666666667 0.66876601510792 87.620 > 1 28 Al 0.22222222222222 0.11111111111111 0.15469426228410 26.982 > 28 29 Al 0.55555555555556 0.11111111111111 0.15469426228410 26.982 > 28 30 Al 0.88888888888889 0.11111111111111 0.15469426228410 26.982 > 28 31 Al 0.22222222222222 0.44444444444444 0.15469426228410 26.982 > 28 32 Al 0.55555555555556 0.44444444444444 0.15469426228410 26.982 > 28 33 Al 0.88888888888889 0.44444444444444 0.15469426228410 26.982 > 28 34 Al 0.22222222222222 0.77777777777778 0.15469426228410 26.982 > 28 35 Al 0.55555555555556 0.77777777777778 0.15469426228410 26.982 > 28 36 Al 0.88888888888889 0.77777777777778 0.15469426228410 26.982 > 28 37 Al 0.22222222222222 0.11111111111111 0.48802759561743 26.982 > 28 38 Al 0.55555555555556 0.11111111111111 0.48802759561743 26.982 > 28 39 Al 0.88888888888889 0.11111111111111 0.48802759561743 26.982 > 28 40 Al 0.22222222222222 0.44444444444444 0.48802759561743 26.982 > 28 41 Al 0.55555555555556 0.44444444444444 0.48802759561743 26.982 > 28 42 Al 0.88888888888889 0.44444444444444 0.48802759561743 26.982 > 28 43 Al 0.22222222222222 0.77777777777778 0.48802759561743 26.982 > 28 44 Al 0.55555555555556 0.77777777777778 0.48802759561743 26.982 > 28 45 Al 0.88888888888889 0.77777777777778 0.48802759561743 26.982 > 28 46 Al 0.22222222222222 0.11111111111111 0.82136092895077 26.982 > 28 47 Al 0.55555555555556 0.11111111111111 0.82136092895077 26.982 > 28 48 Al 0.88888888888889 0.11111111111111 0.82136092895077 26.982 > 28 49 Al 0.22222222222222 0.44444444444444 0.82136092895077 26.982 > 28 50 Al 0.55555555555556 0.44444444444444 0.82136092895077 26.982 > 28 51 Al 0.88888888888889 0.44444444444444 0.82136092895077 26.982 > 28 52 Al 0.22222222222222 0.77777777777778 0.82136092895077 26.982 > 28 53 Al 0.55555555555556 0.77777777777778 0.82136092895077 26.982 > 28 54 Al 0.88888888888889 0.77777777777778 0.82136092895077 26.982 > 28 55 Ge 0.11111111111111 0.22222222222222 0.18678269694953 72.640 > 55 56 Ge 0.44444444444444 0.22222222222222 0.18678269694953 72.640 > 55 57 Ge 0.77777777777778 0.22222222222222 0.18678269694953 72.640 > 55 58 Ge 0.11111111111111 0.55555555555556 0.18678269694953 72.640 > 55 59 Ge 0.44444444444444 0.55555555555556 0.18678269694953 72.640 > 55 60 Ge 0.77777777777778 0.55555555555556 0.18678269694953 72.640 > 55 61 Ge 0.11111111111111 0.88888888888889 0.18678269694953 72.640 > 55 62 Ge 0.44444444444444 0.88888888888889 0.18678269694953 72.640 > 55 63 Ge 0.77777777777778 0.88888888888889 0.18678269694953 72.640 > 55 64 Ge 0.11111111111111 0.22222222222222 0.52011603028286 72.640 > 55 65 Ge 0.44444444444444 0.22222222222222 0.52011603028286 72.640 > 55 66 Ge 0.77777777777778 0.22222222222222 0.52011603028286 72.640 > 55 67 Ge 0.11111111111111 0.55555555555556 0.52011603028286 72.640 > 55 68 Ge 0.44444444444444 0.55555555555556 0.52011603028286 72.640 > 55 69 Ge 0.77777777777778 0.55555555555556 0.52011603028286 72.640 > 55 70 Ge 0.11111111111111 0.88888888888889 0.52011603028286 72.640 > 55 71 Ge 0.44444444444444 0.88888888888889 0.52011603028286 72.640 > 55 72 Ge 0.77777777777778 0.88888888888889 0.52011603028286 72.640 > 55 73 Ge 0.11111111111111 0.22222222222222 0.85344936361619 72.640 > 55 74 Ge 0.44444444444444 0.22222222222222 0.85344936361619 72.640 > 55 75 Ge 0.77777777777778 0.22222222222222 0.85344936361619 72.640 > 55 76 Ge 0.11111111111111 0.55555555555556 0.85344936361619 72.640 > 55 77 Ge 0.44444444444444 0.55555555555556 0.85344936361619 72.640 > 55 78 Ge 0.77777777777778 0.55555555555556 0.85344936361619 72.640 > 55 79 Ge 0.11111111111111 0.88888888888889 0.85344936361619 72.640 > 55 80 Ge 0.44444444444444 0.88888888888889 0.85344936361619 72.640 > 55 81 Ge 0.77777777777778 0.88888888888889 0.85344936361619 72.640 > 55 82 H 0.22222222222222 0.11111111111111 0.03282303232512 1.008 > 82 83 H 0.55555555555556 0.11111111111111 0.03282303232512 1.008 > 82 84 H 0.88888888888889 0.11111111111111 0.03282303232512 1.008 > 82 85 H 0.22222222222222 0.44444444444444 0.03282303232512 1.008 > 82 86 H 0.55555555555556 0.44444444444444 0.03282303232512 1.008 > 82 87 H 0.88888888888889 0.44444444444444 0.03282303232512 1.008 > 82 88 H 0.22222222222222 0.77777777777778 0.03282303232512 1.008 > 82 89 H 0.55555555555556 0.77777777777778 0.03282303232512 1.008 > 82 90 H 0.88888888888889 0.77777777777778 0.03282303232512 1.008 > 82 91 H 0.22222222222222 0.11111111111111 0.36615636565845 1.008 > 82 92 H 0.55555555555556 0.11111111111111 0.36615636565845 1.008 > 82 93 H 0.88888888888889 0.11111111111111 0.36615636565845 1.008 > 82 94 H 0.22222222222222 0.44444444444444 0.36615636565845 1.008 > 82 95 H 0.55555555555556 0.44444444444444 0.36615636565845 1.008 > 82 96 H 0.88888888888889 0.44444444444444 0.36615636565845 1.008 > 82 97 H 0.22222222222222 0.77777777777778 0.36615636565845 1.008 > 82 98 H 0.55555555555556 0.77777777777778 0.36615636565845 1.008 > 82 99 H 0.88888888888889 0.77777777777778 0.36615636565845 1.008 > 82 100 H 0.22222222222222 0.11111111111111 0.69948969899178 1.008 > 82 101 H 0.55555555555556 0.11111111111111 0.69948969899178 1.008 > 82 102 H 0.88888888888889 0.11111111111111 0.69948969899178 1.008 > 82 103 H 0.22222222222222 0.44444444444444 0.69948969899178 1.008 > 82 104 H 0.55555555555556 0.44444444444444 0.69948969899178 1.008 > 82 105 H 0.88888888888889 0.44444444444444 0.69948969899178 1.008 > 82 106 H 0.22222222222222 0.77777777777778 0.69948969899178 1.008 > 82 107 H 0.55555555555556 0.77777777777778 0.69948969899178 1.008 > 82 108 H 0.88888888888889 0.77777777777778 0.69948969899178 1.008 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 19.0995285 -0.0000000 0.0000000 0.0000000 19.0995285 0.0000000 0.0000000 0.0000000 12.9387150 -------------------------- Born effective charges -------------------------- 1 Sr 2.1307540 0.0000000 0.0000000 0.0000000 2.1307540 0.0000000 0.0000000 0.0000000 2.0845148 2 Al 2.3109400 0.0000000 0.0000000 0.0000000 2.3109400 0.0000000 0.0000000 0.0000000 1.4244062 3 Ge -3.2887716 -0.0000000 0.0000000 0.0000000 -3.2887716 0.0000000 0.0000000 0.0000000 -1.8452172 4 H -1.1529224 -0.0000000 0.0000000 0.0000000 -1.1529224 0.0000000 0.0000000 0.0000000 -1.6637037 ---------------------------------------------------------------------------- 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[ 28, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 82, 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 (xyx) 0.00000000 (xyx) 0.00000000 (xxy) 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 2026-01-09 04:46:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:46:00]------------------------- 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 3] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P3m1 (156) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.233713385250246 0.000000000000000 0.000000000000000 b -2.116856692625123 3.666503343968927 0.000000000000000 c 0.000000000000000 0.000000000000000 4.801789229999999 Atomic positions (fractional): 1 Sr 0.00000000000000 0.00000000000000 0.00629804532375 87.620 2 Al 0.66666666666667 0.33333333333333 0.46408278685230 26.982 3 Ge 0.33333333333333 0.66666666666667 0.56034809084858 72.640 4 H 0.66666666666667 0.33333333333333 0.09846909697535 1.008 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.701140155750737 0.000000000000000 0.000000000000000 b -6.350570077875369 10.999510031906782 0.000000000000000 c 0.000000000000000 0.000000000000000 14.405367689999997 Atomic positions (fractional): 1 Sr 0.00000000000000 0.00000000000000 0.00209934844125 87.620 > 1 2 Sr 0.33333333333333 0.00000000000000 0.00209934844125 87.620 > 1 3 Sr 0.66666666666667 0.00000000000000 0.00209934844125 87.620 > 1 4 Sr 0.00000000000000 0.33333333333333 0.00209934844125 87.620 > 1 5 Sr 0.33333333333333 0.33333333333333 0.00209934844125 87.620 > 1 6 Sr 0.66666666666667 0.33333333333333 0.00209934844125 87.620 > 1 7 Sr 0.00000000000000 0.66666666666667 0.00209934844125 87.620 > 1 8 Sr 0.33333333333333 0.66666666666667 0.00209934844125 87.620 > 1 9 Sr 0.66666666666667 0.66666666666667 0.00209934844125 87.620 > 1 10 Sr 0.00000000000000 0.00000000000000 0.33543268177458 87.620 > 1 11 Sr 0.33333333333333 0.00000000000000 0.33543268177458 87.620 > 1 12 Sr 0.66666666666667 0.00000000000000 0.33543268177458 87.620 > 1 13 Sr 0.00000000000000 0.33333333333333 0.33543268177458 87.620 > 1 14 Sr 0.33333333333333 0.33333333333333 0.33543268177458 87.620 > 1 15 Sr 0.66666666666667 0.33333333333333 0.33543268177458 87.620 > 1 16 Sr 0.00000000000000 0.66666666666667 0.33543268177458 87.620 > 1 17 Sr 0.33333333333333 0.66666666666667 0.33543268177458 87.620 > 1 18 Sr 0.66666666666667 0.66666666666667 0.33543268177458 87.620 > 1 19 Sr 0.00000000000000 0.00000000000000 0.66876601510792 87.620 > 1 20 Sr 0.33333333333333 0.00000000000000 0.66876601510792 87.620 > 1 21 Sr 0.66666666666667 0.00000000000000 0.66876601510792 87.620 > 1 22 Sr 0.00000000000000 0.33333333333333 0.66876601510792 87.620 > 1 23 Sr 0.33333333333333 0.33333333333333 0.66876601510792 87.620 > 1 24 Sr 0.66666666666667 0.33333333333333 0.66876601510792 87.620 > 1 25 Sr 0.00000000000000 0.66666666666667 0.66876601510792 87.620 > 1 26 Sr 0.33333333333333 0.66666666666667 0.66876601510792 87.620 > 1 27 Sr 0.66666666666667 0.66666666666667 0.66876601510792 87.620 > 1 28 Al 0.22222222222222 0.11111111111111 0.15469426228410 26.982 > 28 29 Al 0.55555555555556 0.11111111111111 0.15469426228410 26.982 > 28 30 Al 0.88888888888889 0.11111111111111 0.15469426228410 26.982 > 28 31 Al 0.22222222222222 0.44444444444444 0.15469426228410 26.982 > 28 32 Al 0.55555555555556 0.44444444444444 0.15469426228410 26.982 > 28 33 Al 0.88888888888889 0.44444444444444 0.15469426228410 26.982 > 28 34 Al 0.22222222222222 0.77777777777778 0.15469426228410 26.982 > 28 35 Al 0.55555555555556 0.77777777777778 0.15469426228410 26.982 > 28 36 Al 0.88888888888889 0.77777777777778 0.15469426228410 26.982 > 28 37 Al 0.22222222222222 0.11111111111111 0.48802759561743 26.982 > 28 38 Al 0.55555555555556 0.11111111111111 0.48802759561743 26.982 > 28 39 Al 0.88888888888889 0.11111111111111 0.48802759561743 26.982 > 28 40 Al 0.22222222222222 0.44444444444444 0.48802759561743 26.982 > 28 41 Al 0.55555555555556 0.44444444444444 0.48802759561743 26.982 > 28 42 Al 0.88888888888889 0.44444444444444 0.48802759561743 26.982 > 28 43 Al 0.22222222222222 0.77777777777778 0.48802759561743 26.982 > 28 44 Al 0.55555555555556 0.77777777777778 0.48802759561743 26.982 > 28 45 Al 0.88888888888889 0.77777777777778 0.48802759561743 26.982 > 28 46 Al 0.22222222222222 0.11111111111111 0.82136092895077 26.982 > 28 47 Al 0.55555555555556 0.11111111111111 0.82136092895077 26.982 > 28 48 Al 0.88888888888889 0.11111111111111 0.82136092895077 26.982 > 28 49 Al 0.22222222222222 0.44444444444444 0.82136092895077 26.982 > 28 50 Al 0.55555555555556 0.44444444444444 0.82136092895077 26.982 > 28 51 Al 0.88888888888889 0.44444444444444 0.82136092895077 26.982 > 28 52 Al 0.22222222222222 0.77777777777778 0.82136092895077 26.982 > 28 53 Al 0.55555555555556 0.77777777777778 0.82136092895077 26.982 > 28 54 Al 0.88888888888889 0.77777777777778 0.82136092895077 26.982 > 28 55 Ge 0.11111111111111 0.22222222222222 0.18678269694953 72.640 > 55 56 Ge 0.44444444444444 0.22222222222222 0.18678269694953 72.640 > 55 57 Ge 0.77777777777778 0.22222222222222 0.18678269694953 72.640 > 55 58 Ge 0.11111111111111 0.55555555555556 0.18678269694953 72.640 > 55 59 Ge 0.44444444444444 0.55555555555556 0.18678269694953 72.640 > 55 60 Ge 0.77777777777778 0.55555555555556 0.18678269694953 72.640 > 55 61 Ge 0.11111111111111 0.88888888888889 0.18678269694953 72.640 > 55 62 Ge 0.44444444444444 0.88888888888889 0.18678269694953 72.640 > 55 63 Ge 0.77777777777778 0.88888888888889 0.18678269694953 72.640 > 55 64 Ge 0.11111111111111 0.22222222222222 0.52011603028286 72.640 > 55 65 Ge 0.44444444444444 0.22222222222222 0.52011603028286 72.640 > 55 66 Ge 0.77777777777778 0.22222222222222 0.52011603028286 72.640 > 55 67 Ge 0.11111111111111 0.55555555555556 0.52011603028286 72.640 > 55 68 Ge 0.44444444444444 0.55555555555556 0.52011603028286 72.640 > 55 69 Ge 0.77777777777778 0.55555555555556 0.52011603028286 72.640 > 55 70 Ge 0.11111111111111 0.88888888888889 0.52011603028286 72.640 > 55 71 Ge 0.44444444444444 0.88888888888889 0.52011603028286 72.640 > 55 72 Ge 0.77777777777778 0.88888888888889 0.52011603028286 72.640 > 55 73 Ge 0.11111111111111 0.22222222222222 0.85344936361619 72.640 > 55 74 Ge 0.44444444444444 0.22222222222222 0.85344936361619 72.640 > 55 75 Ge 0.77777777777778 0.22222222222222 0.85344936361619 72.640 > 55 76 Ge 0.11111111111111 0.55555555555556 0.85344936361619 72.640 > 55 77 Ge 0.44444444444444 0.55555555555556 0.85344936361619 72.640 > 55 78 Ge 0.77777777777778 0.55555555555556 0.85344936361619 72.640 > 55 79 Ge 0.11111111111111 0.88888888888889 0.85344936361619 72.640 > 55 80 Ge 0.44444444444444 0.88888888888889 0.85344936361619 72.640 > 55 81 Ge 0.77777777777778 0.88888888888889 0.85344936361619 72.640 > 55 82 H 0.22222222222222 0.11111111111111 0.03282303232512 1.008 > 82 83 H 0.55555555555556 0.11111111111111 0.03282303232512 1.008 > 82 84 H 0.88888888888889 0.11111111111111 0.03282303232512 1.008 > 82 85 H 0.22222222222222 0.44444444444444 0.03282303232512 1.008 > 82 86 H 0.55555555555556 0.44444444444444 0.03282303232512 1.008 > 82 87 H 0.88888888888889 0.44444444444444 0.03282303232512 1.008 > 82 88 H 0.22222222222222 0.77777777777778 0.03282303232512 1.008 > 82 89 H 0.55555555555556 0.77777777777778 0.03282303232512 1.008 > 82 90 H 0.88888888888889 0.77777777777778 0.03282303232512 1.008 > 82 91 H 0.22222222222222 0.11111111111111 0.36615636565845 1.008 > 82 92 H 0.55555555555556 0.11111111111111 0.36615636565845 1.008 > 82 93 H 0.88888888888889 0.11111111111111 0.36615636565845 1.008 > 82 94 H 0.22222222222222 0.44444444444444 0.36615636565845 1.008 > 82 95 H 0.55555555555556 0.44444444444444 0.36615636565845 1.008 > 82 96 H 0.88888888888889 0.44444444444444 0.36615636565845 1.008 > 82 97 H 0.22222222222222 0.77777777777778 0.36615636565845 1.008 > 82 98 H 0.55555555555556 0.77777777777778 0.36615636565845 1.008 > 82 99 H 0.88888888888889 0.77777777777778 0.36615636565845 1.008 > 82 100 H 0.22222222222222 0.11111111111111 0.69948969899178 1.008 > 82 101 H 0.55555555555556 0.11111111111111 0.69948969899178 1.008 > 82 102 H 0.88888888888889 0.11111111111111 0.69948969899178 1.008 > 82 103 H 0.22222222222222 0.44444444444444 0.69948969899178 1.008 > 82 104 H 0.55555555555556 0.44444444444444 0.69948969899178 1.008 > 82 105 H 0.88888888888889 0.44444444444444 0.69948969899178 1.008 > 82 106 H 0.22222222222222 0.77777777777778 0.69948969899178 1.008 > 82 107 H 0.55555555555556 0.77777777777778 0.69948969899178 1.008 > 82 108 H 0.88888888888889 0.77777777777778 0.69948969899178 1.008 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 19.0995285 -0.0000000 0.0000000 0.0000000 19.0995285 0.0000000 0.0000000 0.0000000 12.9387150 -------------------------- Born effective charges -------------------------- 1 Sr 2.1307540 0.0000000 0.0000000 0.0000000 2.1307540 0.0000000 0.0000000 0.0000000 2.0845148 2 Al 2.3109400 0.0000000 0.0000000 0.0000000 2.3109400 0.0000000 0.0000000 0.0000000 1.4244062 3 Ge -3.2887716 -0.0000000 0.0000000 0.0000000 -3.2887716 0.0000000 0.0000000 0.0000000 -1.8452172 4 H -1.1529224 -0.0000000 0.0000000 0.0000000 -1.1529224 0.0000000 0.0000000 0.0000000 -1.6637037 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xyx) 0.00000000 (xyx) 0.00000000 (xxy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 14 14 10 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.99, Number of G-points: 303, Lambda: 0.42 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/208) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 3.667 ( 0.000 0.000 0.000) 0.000 3.983 ( 0.000 0.000 0.000) 0.000 3.983 ( 0.000 0.000 -0.000) 0.000 6.494 ( 0.000 0.000 0.000) 0.000 10.513 ( 0.000 0.000 -0.000) 0.000 10.513 ( 0.000 0.000 0.000) 0.000 24.591 ( 0.000 0.000 0.000) 0.000 24.591 ( 0.000 0.000 -0.000) 0.000 36.218 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/208) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 532 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 26.047 15.038 -11.769) 32.297 0.623 ( 27.216 15.713 -8.224) 32.485 1.118 ( 48.735 28.137 11.049) 57.349 3.624 ( -3.442 -1.987 1.049) 4.110 3.978 ( -0.423 -0.244 1.917) 1.978 4.245 ( 3.131 1.808 -2.775) 4.557 6.522 ( 2.560 1.478 0.084) 2.958 10.490 ( -2.076 -1.199 -0.194) 2.405 10.908 ( -1.715 -0.990 0.079) 1.982 24.624 ( 2.778 1.604 0.987) 3.356 25.527 ( 7.227 4.172 -1.076) 8.414 36.239 ( 1.855 1.071 -0.107) 2.145 ======================= Grid point 2 (3/208) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 534 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( 24.551 14.174 -11.621) 30.638 1.210 ( 24.720 14.272 -8.475) 29.776 2.171 ( 44.198 25.518 10.965) 52.200 3.531 ( -4.494 -2.595 0.668) 5.232 3.961 ( -1.220 -0.705 3.697) 3.957 4.328 ( 3.958 2.285 -4.149) 6.173 6.612 ( 5.504 3.178 0.555) 6.379 10.419 ( -4.200 -2.425 -0.351) 4.862 10.846 ( -3.910 -2.257 0.138) 4.517 24.704 ( 3.980 2.298 1.205) 4.752 25.749 ( 11.936 6.891 -2.417) 13.993 36.300 ( 3.444 1.988 -0.588) 4.020 ======================= Grid point 3 (4/208) ======================= q-point: ( 0.21 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 532 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.691 ( 22.152 12.790 -11.320) 27.972 1.725 ( 20.850 12.038 -8.858) 25.653 3.054 ( 31.020 17.910 10.670) 37.375 3.453 ( 0.135 0.078 -1.189) 1.200 3.920 ( -2.499 -1.443 5.217) 5.962 4.425 ( 5.151 2.974 -3.655) 6.982 6.771 ( 8.538 4.930 1.284) 9.942 10.303 ( -6.093 -3.518 -0.444) 7.050 10.729 ( -6.515 -3.762 0.168) 7.525 24.787 ( 3.139 1.812 0.479) 3.657 26.036 ( 12.964 7.485 -3.869) 15.461 36.390 ( 4.465 2.578 -1.441) 5.353 ======================= Grid point 4 (5/208) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 534 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.138 ( 15.590 9.001 -9.084) 20.164 2.155 ( 18.967 10.950 -10.756) 24.400 3.266 ( -2.165 -1.250 1.963) 3.179 3.779 ( 17.389 10.040 2.654) 20.254 3.846 ( -4.029 -2.326 6.344) 7.867 4.609 ( 12.534 7.237 0.162) 14.474 6.991 ( 10.796 6.233 1.765) 12.591 10.152 ( -7.069 -4.082 -0.455) 8.176 10.556 ( -8.743 -5.048 0.156) 10.097 24.836 ( 1.131 0.653 -0.650) 1.459 26.309 ( 10.867 6.274 -4.812) 13.439 36.494 ( 4.638 2.678 -2.223) 5.799 ======================= Grid point 5 (6/208) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 532 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.415 ( 8.874 5.123 -8.164) 13.101 2.539 ( 15.009 8.665 -9.641) 19.832 3.222 ( -0.933 -0.539 -0.006) 1.077 3.741 ( -5.236 -3.023 6.796) 9.096 3.997 ( 3.746 2.163 0.401) 4.344 4.965 ( 16.727 9.657 3.557) 19.639 7.242 ( 11.072 6.393 1.679) 12.895 9.997 ( -6.379 -3.683 -0.377) 7.376 10.349 ( -9.231 -5.330 0.092) 10.660 24.841 ( -0.543 -0.314 -1.335) 1.475 26.514 ( 7.209 4.162 -4.542) 9.483 36.591 ( 3.835 2.214 -2.344) 5.011 ======================= Grid point 6 (7/208) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 534 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.542 ( 2.844 1.642 -4.875) 5.878 2.820 ( 9.530 5.502 -6.910) 12.994 3.228 ( 1.100 0.635 -0.602) 1.405 3.623 ( -4.799 -2.771 5.523) 7.824 4.027 ( 0.016 0.009 0.244) 0.244 5.275 ( 9.803 5.660 2.610) 11.617 7.461 ( 7.611 4.394 1.034) 8.849 9.879 ( -3.809 -2.199 -0.216) 4.404 10.166 ( -6.394 -3.691 0.017) 7.383 24.822 ( -0.861 -0.497 -1.054) 1.449 26.633 ( 3.422 1.976 -2.784) 4.834 36.660 ( 2.170 1.253 -1.514) 2.928 ======================= Grid point 7 (8/208) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.569 ( 0.000 0.000 0.000) 0.000 2.936 ( 0.000 0.000 -0.000) 0.000 3.246 ( 0.000 0.000 0.000) 0.000 3.559 ( 0.000 0.000 0.000) 0.000 4.024 ( 0.000 0.000 0.000) 0.000 5.386 ( 0.000 0.000 0.000) 0.000 7.552 ( 0.000 0.000 -0.000) 0.000 9.835 ( 0.000 0.000 0.000) 0.000 10.089 ( 0.000 0.000 -0.000) 0.000 24.811 ( 0.000 0.000 0.000) 0.000 26.671 ( 0.000 0.000 0.000) 0.000 36.685 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 16 (9/208) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 532 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( 12.430 21.529 0.000) 24.860 1.228 ( 17.729 30.708 0.000) 35.458 1.861 ( 25.623 44.380 0.000) 51.246 3.553 ( -2.813 -4.873 0.000) 5.626 3.980 ( 0.077 0.134 0.000) 0.154 4.296 ( 1.880 3.256 0.000) 3.759 6.582 ( 2.685 4.651 0.000) 5.371 10.445 ( -1.997 -3.459 0.000) 3.994 10.866 ( -1.976 -3.422 0.000) 3.951 24.684 ( 2.440 4.226 0.000) 4.879 25.676 ( 6.126 10.610 0.000) 12.251 36.280 ( 1.770 3.066 0.000) 3.541 ======================= Grid point 17 (10/208) ======================= q-point: ( 0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( 19.639 12.846 -4.856) 23.965 1.785 ( 12.539 31.532 -6.957) 34.639 2.725 ( 31.131 29.765 6.821) 43.607 3.452 ( -2.795 -5.172 -0.181) 5.882 3.975 ( -1.933 2.098 2.796) 3.994 4.369 ( 3.768 2.060 -2.517) 4.978 6.705 ( 5.647 6.345 0.555) 8.512 10.355 ( -4.236 -4.219 -0.230) 5.983 10.772 ( -4.172 -5.481 0.091) 6.889 24.773 ( 2.586 4.399 0.472) 5.124 25.918 ( 9.966 9.788 -1.850) 14.091 36.356 ( 3.170 3.694 -0.603) 4.905 ======================= Grid point 18 (11/208) ======================= q-point: ( 0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.772 ( 20.065 6.609 -6.671) 22.153 2.262 ( 8.420 29.805 -9.312) 32.341 3.272 ( 1.649 1.696 4.408) 5.003 3.499 ( 19.049 5.623 2.325) 19.997 3.969 ( -3.212 7.231 4.307) 9.008 4.487 ( 8.349 4.046 -1.762) 9.444 6.893 ( 8.442 7.429 1.229) 11.312 10.223 ( -6.095 -4.667 -0.349) 7.685 10.619 ( -6.297 -7.622 0.132) 9.888 24.843 ( 0.875 3.668 -0.094) 3.772 26.178 ( 10.850 6.425 -3.465) 13.078 36.454 ( 3.887 3.879 -1.467) 5.684 ======================= Grid point 19 (12/208) ======================= q-point: ( 0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.130 ( 17.371 1.385 -7.212) 18.860 2.639 ( 3.748 25.782 -9.620) 27.773 3.219 ( -1.463 -3.494 0.567) 3.830 3.724 ( 4.442 -3.644 5.396) 7.882 4.032 ( -1.197 9.676 1.891) 9.931 4.774 ( 16.592 9.606 2.303) 19.310 7.125 ( 10.214 7.301 1.528) 12.648 10.067 ( -6.619 -4.680 -0.354) 8.114 10.419 ( -7.415 -8.870 0.107) 11.562 24.870 ( -1.279 2.707 -0.894) 3.124 26.393 ( 9.571 1.855 -4.163) 10.601 36.555 ( 3.682 3.532 -2.029) 5.491 ======================= Grid point 20 (13/208) ======================= q-point: ( 0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.373 ( 11.929 -2.752 -6.165) 13.707 2.879 ( 0.118 16.852 -7.249) 18.345 3.194 ( 1.288 -1.361 -0.348) 1.906 3.709 ( -2.815 1.589 5.153) 6.083 4.061 ( -2.714 3.858 0.503) 4.743 5.136 ( 14.003 7.586 3.153) 16.235 7.360 ( 9.484 5.407 1.262) 10.990 9.922 ( -5.024 -4.222 -0.253) 6.567 10.216 ( -6.210 -8.001 0.031) 10.128 24.860 ( -2.453 2.271 -1.114) 3.524 26.533 ( 7.398 -2.441 -3.420) 8.508 36.640 ( 2.517 2.680 -1.793) 4.090 ======================= Grid point 21 (14/208) ======================= q-point: ( 0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.480 ( 5.744 -5.078 -2.505) 8.065 2.988 ( -0.028 5.960 -2.685) 6.537 3.209 ( 0.367 0.242 -0.235) 0.498 3.690 ( -5.804 9.488 2.016) 11.304 4.042 ( -1.880 1.490 0.278) 2.415 5.351 ( 5.364 2.108 1.291) 5.906 7.519 ( 4.472 1.430 0.496) 4.721 9.830 ( -1.238 -3.038 -0.089) 3.282 10.081 ( -1.739 -4.591 -0.009) 4.910 24.843 ( -2.164 2.581 -0.499) 3.405 26.598 ( 5.030 -5.485 -1.325) 7.560 36.687 ( 0.613 1.485 -0.716) 1.759 ======================= Grid point 31 (15/208) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 534 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.630 ( 9.273 16.061 0.000) 18.545 2.362 ( 15.614 27.044 0.000) 31.228 3.249 ( 10.265 17.780 0.000) 20.531 3.356 ( -0.232 -0.402 0.000) 0.464 4.044 ( 2.987 5.173 0.000) 5.974 4.427 ( 2.840 4.919 0.000) 5.680 6.857 ( 5.250 9.093 0.000) 10.500 10.254 ( -3.518 -6.093 0.000) 7.036 10.632 ( -5.072 -8.786 0.000) 10.145 24.858 ( 2.315 4.010 0.000) 4.630 26.110 ( 5.455 9.449 0.000) 10.910 36.440 ( 2.770 4.798 0.000) 5.540 ======================= Grid point 32 (16/208) ======================= q-point: ( 0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.933 ( 11.422 9.151 -2.825) 14.906 2.821 ( 7.305 26.364 -5.356) 27.877 3.213 ( -2.958 -5.288 0.523) 6.081 3.586 ( 8.455 2.737 3.087) 9.408 4.155 ( -0.190 9.168 1.350) 9.269 4.618 ( 12.009 10.261 0.419) 15.801 7.053 ( 7.374 8.771 0.632) 11.476 10.120 ( -5.330 -5.965 -0.151) 8.000 10.436 ( -6.432 -10.818 0.054) 12.586 24.918 ( 0.134 3.687 -0.235) 3.697 26.271 ( 6.221 2.930 -1.766) 7.100 36.537 ( 3.167 4.514 -0.805) 5.573 ======================= Grid point 33 (17/208) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 984 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.178 ( 10.250 3.020 -4.069) 11.434 3.040 ( -3.239 5.802 -3.742) 7.626 3.196 ( 1.752 9.404 -2.350) 9.850 3.702 ( 4.917 2.100 3.658) 6.479 4.189 ( -4.543 6.962 0.726) 8.345 4.968 ( 14.972 9.897 2.282) 18.093 7.265 ( 8.307 6.739 0.899) 10.735 9.965 ( -5.790 -6.014 -0.167) 8.350 10.223 ( -5.738 -10.624 0.024) 12.074 24.936 ( -2.206 3.871 -0.592) 4.495 26.373 ( 6.465 -3.806 -2.486) 7.903 36.628 ( 2.629 3.746 -1.217) 4.736 ======================= Grid point 34 (18/208) ======================= q-point: ( 0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.330 ( 7.001 -1.922 -3.218) 7.941 2.997 ( -0.566 -3.160 -0.658) 3.277 3.296 ( -2.789 10.045 -2.135) 10.642 3.823 ( 2.269 9.162 1.124) 9.505 4.154 ( -6.877 6.344 0.726) 9.384 5.253 ( 9.541 4.309 1.828) 10.627 7.443 ( 6.484 2.993 0.649) 7.171 9.822 ( -3.326 -6.241 -0.085) 7.073 10.061 ( -2.720 -7.143 -0.033) 7.644 24.928 ( -3.328 4.588 -0.521) 5.692 26.421 ( 6.616 -8.733 -1.760) 11.097 36.692 ( 1.208 2.617 -0.892) 3.018 ======================= Grid point 35 (19/208) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 534 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.378 ( 2.953 -5.116 -0.000) 5.907 2.977 ( 2.071 -3.587 -0.000) 4.142 3.316 ( -4.574 7.922 -0.000) 9.148 3.904 ( -5.077 8.794 0.000) 10.155 4.113 ( -4.476 7.753 -0.000) 8.952 5.356 ( 0.863 -1.495 0.000) 1.727 7.517 ( 0.848 -1.469 0.000) 1.697 9.759 ( 2.365 -4.097 0.000) 4.730 10.002 ( 1.889 -3.271 -0.000) 3.778 24.921 ( -3.054 5.289 0.000) 6.107 26.433 ( 6.230 -10.791 0.000) 12.461 36.716 ( -0.784 1.358 -0.000) 1.569 ======================= Grid point 47 (20/208) ======================= q-point: ( 0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 532 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.104 ( 4.599 7.965 0.000) 9.197 3.080 ( -2.949 -5.108 0.000) 5.898 3.265 ( 8.601 14.897 0.000) 17.202 3.650 ( 3.194 5.533 0.000) 6.389 4.278 ( 2.210 3.828 0.000) 4.420 4.876 ( 8.527 14.770 0.000) 17.055 7.225 ( 5.016 8.687 0.000) 10.031 9.988 ( -4.448 -7.705 0.000) 8.896 10.217 ( -6.337 -10.975 0.000) 12.673 24.979 ( 1.477 2.558 0.000) 2.954 26.291 ( -0.407 -0.705 0.000) 0.814 36.624 ( 2.455 4.251 0.000) 4.909 ======================= Grid point 48 (21/208) ======================= q-point: ( 0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.231 ( 4.381 2.125 -1.407) 5.068 2.979 ( -2.232 -4.937 -0.003) 5.418 3.427 ( -0.833 7.526 -1.261) 7.676 3.825 ( 6.580 9.433 0.418) 11.509 4.325 ( -2.712 7.366 0.229) 7.853 5.142 ( 9.021 7.622 0.969) 11.849 7.380 ( 5.045 4.939 0.301) 7.067 9.821 ( -5.108 -8.789 -0.028) 10.166 10.041 ( -3.477 -7.317 -0.023) 8.101 25.017 ( -0.970 4.410 -0.170) 4.519 26.257 ( 1.661 -7.604 -0.847) 7.829 36.696 ( 1.690 3.160 -0.397) 3.605 ======================= Grid point 49 (22/208) ======================= q-point: ( 0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.292 ( 2.836 -1.907 -0.851) 3.522 2.920 ( 0.241 -3.499 0.100) 3.509 3.453 ( -2.931 5.906 -0.349) 6.602 3.978 ( 2.044 5.152 -0.217) 5.547 4.338 ( -6.726 12.056 0.195) 13.806 5.302 ( 4.534 0.814 0.559) 4.640 7.477 ( 2.797 0.603 0.171) 2.866 9.685 ( -0.609 -7.086 -0.011) 7.112 9.956 ( -0.358 -3.605 -0.022) 3.623 25.034 ( -3.022 6.088 -0.093) 6.797 26.217 ( 5.025 -11.180 -0.473) 12.266 36.737 ( 0.166 1.924 -0.219) 1.944 ======================= Grid point 62 (23/208) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 534 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.257 ( 0.380 0.657 0.000) 0.759 2.902 ( -1.585 -2.746 0.000) 3.171 3.510 ( 1.280 2.217 0.000) 2.560 3.982 ( 3.132 5.424 0.000) 6.264 4.470 ( 3.836 6.645 0.000) 7.673 5.257 ( 2.345 4.061 0.000) 4.690 7.453 ( 1.454 2.518 0.000) 2.908 9.654 ( -4.104 -7.108 0.000) 8.208 9.942 ( -1.795 -3.110 0.000) 3.591 25.100 ( 2.119 3.671 0.000) 4.239 26.108 ( -3.866 -6.696 0.000) 7.732 36.746 ( 1.047 1.813 0.000) 2.094 ======================= Grid point 63 (24/208) ======================= q-point: ( 0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 532 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.262 ( 0.526 -0.912 -0.000) 1.053 2.875 ( 0.652 -1.129 -0.000) 1.304 3.531 ( -1.190 2.061 0.000) 2.380 4.032 ( -0.629 1.089 -0.000) 1.257 4.542 ( -3.804 6.589 -0.000) 7.609 5.297 ( 0.398 -0.690 0.000) 0.797 7.477 ( 0.113 -0.195 -0.000) 0.226 9.580 ( 1.750 -3.031 0.000) 3.500 9.912 ( 0.616 -1.066 -0.000) 1.231 25.140 ( -2.116 3.666 0.000) 4.233 26.035 ( 3.421 -5.926 0.000) 6.843 36.764 ( -0.409 0.709 -0.000) 0.819 ======================= Grid point 211 (25/208) ======================= q-point: ( 0.00 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( 0.000 0.000 31.893) 31.893 0.674 ( 0.000 0.000 31.893) 31.893 0.806 ( -0.000 0.000 38.266) 38.266 3.939 ( 0.000 0.000 -4.206) 4.206 3.939 ( 0.000 0.000 -4.206) 4.206 4.247 ( 0.000 0.000 -0.233) 0.233 6.480 ( 0.000 0.000 -1.779) 1.779 10.516 ( 0.000 -0.000 0.290) 0.290 10.516 ( 0.000 0.000 0.290) 0.290 24.670 ( 0.000 0.000 7.346) 7.346 24.670 ( 0.000 0.000 7.346) 7.346 38.019 ( -0.000 -0.000 5.585) 5.585 ======================= Grid point 212 (26/208) ======================= q-point: ( 0.07 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.692 ( 12.204 7.046 19.367) 23.951 0.718 ( 12.473 7.201 20.471) 25.030 1.568 ( 42.034 24.268 26.567) 55.332 3.788 ( -8.290 -4.786 6.425) 11.529 3.975 ( 1.401 0.809 -2.267) 2.785 4.147 ( -1.561 -0.901 -4.492) 4.840 6.501 ( 2.623 1.515 -1.881) 3.566 10.488 ( -2.328 -1.344 0.029) 2.688 10.741 ( 7.457 4.305 -9.072) 12.508 24.716 ( 2.864 1.654 7.572) 8.262 25.157 ( 23.670 13.666 -15.437) 31.390 37.097 ( -36.805 -21.249 46.731) 63.166 ======================= Grid point 213 (27/208) ======================= q-point: ( 0.14 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.104 ( 21.056 12.157 1.947) 24.392 1.109 ( 20.040 11.570 6.716) 24.095 2.506 ( 39.746 22.947 18.619) 49.527 3.617 ( -6.914 -3.992 6.008) 9.992 3.998 ( 0.534 0.308 -0.191) 0.645 4.182 ( 3.754 2.167 -8.757) 9.771 6.603 ( 6.417 3.705 -1.318) 7.526 10.412 ( -4.437 -2.562 -0.342) 5.135 10.792 ( -1.465 -0.846 -4.480) 4.789 24.786 ( 3.003 1.734 6.386) 7.267 25.565 ( 14.583 8.419 -12.077) 20.722 36.644 ( -9.083 -5.244 28.116) 30.008 ======================= Grid point 214 (28/208) ======================= q-point: ( 0.21 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.567 ( 19.404 11.203 -4.449) 22.843 1.567 ( 20.146 11.631 -0.097) 23.263 3.244 ( 18.517 10.691 5.181) 22.001 3.523 ( 4.387 2.533 7.793) 9.295 3.994 ( -0.945 -0.545 1.863) 2.159 4.318 ( 9.230 5.329 -5.338) 11.920 6.785 ( 9.615 5.551 0.097) 11.103 10.291 ( -6.214 -3.588 -0.640) 7.204 10.708 ( -5.666 -3.271 -2.048) 6.855 24.840 ( 1.667 0.963 4.411) 4.813 25.861 ( 12.093 6.982 -11.734) 18.239 36.542 ( -1.486 -0.858 14.586) 14.687 ======================= Grid point 215 (29/208) ======================= q-point: ( 0.29 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.959 ( 15.258 8.809 -7.043) 18.974 1.999 ( 18.049 10.420 -3.846) 21.193 3.269 ( -4.049 -2.338 -1.561) 4.929 3.823 ( 10.471 6.046 0.362) 12.097 3.953 ( -2.809 -1.622 3.742) 4.952 4.641 ( 18.796 10.852 3.562) 21.994 7.026 ( 11.482 6.629 1.513) 13.344 10.139 ( -7.019 -4.053 -0.708) 8.136 10.547 ( -8.375 -4.836 -0.944) 9.717 24.859 ( 0.064 0.037 2.740) 2.741 26.111 ( 10.018 5.784 -13.386) 17.692 36.543 ( 1.176 0.679 6.458) 6.600 ======================= Grid point 216 (30/208) ======================= q-point: ( 0.36 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.248 ( 10.418 6.015 -7.313) 14.079 2.373 ( 15.063 8.697 -6.003) 18.400 3.203 ( -1.349 -0.779 -1.906) 2.461 3.868 ( -4.643 -2.681 5.277) 7.523 3.952 ( 2.484 1.434 -4.261) 5.137 5.059 ( 16.372 9.452 5.043) 19.566 7.285 ( 11.124 6.423 2.383) 13.064 9.987 ( -6.184 -3.570 -0.520) 7.159 10.346 ( -9.065 -5.233 -0.361) 10.473 24.850 ( -0.601 -0.347 2.202) 2.309 26.310 ( 7.717 4.456 -14.269) 16.823 36.584 ( 2.259 1.304 1.530) 3.024 ======================= Grid point 217 (31/208) ======================= q-point: ( 0.43 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.435 ( 6.598 3.809 -5.006) 9.116 2.673 ( 11.543 6.665 -6.690) 14.914 3.209 ( 1.500 0.866 -1.392) 2.222 3.748 ( -5.905 -3.409 6.101) 9.149 3.973 ( -0.200 -0.116 -4.984) 4.989 5.330 ( 7.324 4.228 2.410) 8.794 7.498 ( 7.023 4.055 2.446) 8.470 9.875 ( -3.560 -2.055 -0.197) 4.116 10.166 ( -6.308 -3.642 -0.033) 7.283 24.841 ( -0.014 -0.008 2.827) 2.828 26.457 ( 5.352 3.090 -13.468) 14.818 36.637 ( 2.323 1.341 -0.670) 2.765 ======================= Grid point 218 (32/208) ======================= q-point: (-0.50 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.559 ( 4.505 2.601 -0.939) 5.286 2.882 ( 6.538 3.774 -4.660) 8.871 3.243 ( 0.952 0.550 -0.248) 1.127 3.616 ( -5.341 -3.084 4.870) 7.859 3.960 ( -0.651 -0.376 -5.950) 5.998 5.385 ( -2.370 -1.368 -0.216) 2.745 7.571 ( -0.968 -0.559 1.779) 2.101 9.836 ( 0.198 0.114 0.071) 0.240 10.090 ( 0.013 0.008 0.110) 0.111 24.853 ( 1.042 0.602 3.895) 4.076 26.548 ( 2.579 1.489 -11.388) 11.771 36.681 ( 1.435 0.829 -0.393) 1.703 ======================= Grid point 220 (33/208) ======================= q-point: (-0.43 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.629 ( 1.137 0.656 3.379) 3.625 2.931 ( -2.913 -1.682 2.920) 4.454 3.235 ( -1.584 -0.915 -0.020) 1.829 3.544 ( -0.287 -0.166 -1.246) 1.289 3.953 ( -0.051 -0.029 -6.831) 6.831 5.233 ( -10.867 -6.274 -1.309) 12.616 7.458 ( -8.554 -4.938 0.760) 9.906 9.883 ( 3.903 2.253 0.164) 4.510 10.165 ( 6.236 3.600 -0.005) 7.201 24.882 ( 1.330 0.768 4.519) 4.773 26.566 ( -1.181 -0.682 -8.964) 9.067 36.696 ( -0.122 -0.070 1.838) 1.843 ======================= Grid point 221 (34/208) ======================= q-point: (-0.36 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.569 ( -7.258 -4.190 6.369) 10.526 2.756 ( -11.917 -6.880 10.540) 17.333 3.202 ( -0.629 -0.363 -2.001) 2.129 3.595 ( 4.023 2.323 -6.774) 8.214 3.931 ( -3.073 -1.774 -5.792) 6.793 4.923 ( -15.551 -8.979 -0.394) 17.961 7.220 ( -11.775 -6.799 -0.331) 13.601 10.002 ( 6.396 3.692 0.109) 7.386 10.343 ( 8.929 5.155 -0.413) 10.319 24.902 ( 0.194 0.112 4.343) 4.349 26.487 ( -5.944 -3.432 -6.930) 9.754 36.676 ( -1.648 -0.951 5.410) 5.735 ======================= Grid point 222 (35/208) ======================= q-point: (-0.29 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.299 ( -16.251 -9.382 5.792) 19.638 2.426 ( -16.998 -9.814 14.618) 24.473 3.193 ( -2.053 -1.185 -4.349) 4.953 3.694 ( 4.314 2.491 -8.184) 9.581 3.753 ( -12.906 -7.451 0.041) 14.902 4.610 ( -10.625 -6.134 0.156) 12.269 6.957 ( -11.093 -6.405 -1.298) 12.875 10.157 ( 7.074 4.084 0.044) 8.169 10.542 ( 8.300 4.792 -1.097) 9.647 24.884 ( -1.865 -1.077 3.776) 4.347 26.298 ( -10.774 -6.220 -5.623) 13.653 36.630 ( -2.112 -1.220 10.141) 10.431 ======================= Grid point 223 (36/208) ======================= q-point: (-0.21 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.860 ( -22.430 -12.950 3.206) 26.098 2.004 ( -20.250 -11.692 17.778) 29.374 2.911 ( -25.866 -14.934 -1.612) 29.911 3.541 ( -1.689 -0.975 6.390) 6.681 3.781 ( 3.402 1.964 -8.013) 8.925 4.446 ( -5.151 -2.974 -1.572) 6.152 6.736 ( -8.427 -4.865 -1.926) 9.920 10.308 ( 6.118 3.532 0.086) 7.065 10.702 ( 5.660 3.268 -2.273) 6.919 24.821 ( -3.505 -2.024 3.632) 5.438 26.012 ( -14.376 -8.300 -5.489) 17.484 36.599 ( -0.117 -0.068 16.979) 16.979 ======================= Grid point 224 (37/208) ======================= q-point: (-0.14 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( -26.993 -15.585 0.469) 31.173 1.526 ( -21.897 -12.642 21.359) 33.099 2.175 ( -36.350 -20.987 11.539) 43.531 3.602 ( 5.522 3.188 6.558) 9.147 3.847 ( 2.508 1.448 -7.169) 7.732 4.337 ( -4.904 -2.832 -3.074) 6.444 6.582 ( -5.267 -3.041 -2.195) 6.466 10.425 ( 4.213 2.432 0.228) 4.870 10.786 ( 1.498 0.865 -4.760) 5.064 24.739 ( -3.503 -2.023 4.445) 6.010 25.659 ( -17.081 -9.862 -8.106) 21.324 36.667 ( 7.837 4.525 29.081) 30.457 ======================= Grid point 225 (38/208) ======================= q-point: (-0.07 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( -22.950 -13.250 8.594) 27.859 1.041 ( -20.488 -11.829 26.539) 35.553 1.370 ( -33.463 -19.320 26.479) 46.842 3.777 ( 10.361 5.982 8.734) 14.813 3.897 ( 1.995 1.152 -5.872) 6.307 4.232 ( -3.621 -2.091 -3.196) 5.263 6.498 ( -2.199 -1.269 -2.020) 3.244 10.496 ( 2.014 1.163 0.342) 2.350 10.736 ( -7.374 -4.257 -9.352) 12.648 24.678 ( -1.661 -0.959 5.986) 6.286 25.201 ( -25.686 -14.830 -13.539) 32.603 37.101 ( 36.347 20.985 46.871) 62.916 ======================= Grid point 227 (39/208) ======================= q-point: ( 0.07 0.07 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( 5.682 24.500 7.551) 26.260 1.206 ( -0.312 33.604 9.389) 34.892 2.125 ( 33.502 31.571 20.028) 50.202 3.644 ( -3.524 -8.003 6.733) 11.037 3.924 ( 4.836 -2.729 -5.077) 7.524 4.245 ( -3.196 6.714 -4.519) 8.702 6.560 ( 3.412 4.575 -1.901) 6.016 10.445 ( -2.548 -3.317 0.001) 4.183 10.792 ( 0.207 -0.151 -5.703) 5.708 24.745 ( 3.871 2.362 5.634) 7.232 25.511 ( 6.583 18.538 -11.101) 22.589 36.719 ( -8.050 -12.509 33.522) 36.674 ======================= Grid point 228 (40/208) ======================= q-point: ( 0.14 0.07 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.364 ( 10.405 16.912 6.796) 20.988 1.634 ( 7.995 33.569 -4.216) 34.764 2.951 ( 30.714 21.356 12.269) 39.370 3.510 ( -3.356 -5.955 5.030) 8.487 3.986 ( 3.743 0.076 -1.607) 4.074 4.281 ( 0.897 6.221 -5.127) 8.112 6.702 ( 6.989 6.405 -0.817) 9.515 10.348 ( -4.641 -4.098 -0.421) 6.205 10.741 ( -3.152 -4.527 -2.732) 6.156 24.827 ( 2.504 2.797 4.607) 5.943 25.780 ( 7.686 12.437 -9.906) 17.660 36.571 ( -2.984 -1.782 18.970) 19.285 ======================= Grid point 229 (41/208) ======================= q-point: ( 0.21 0.07 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.710 ( 14.022 10.429 0.922) 17.499 2.077 ( 6.950 30.391 -7.105) 31.975 3.295 ( -1.923 -3.039 -1.234) 3.802 3.614 ( 16.344 3.665 5.791) 17.722 4.039 ( -1.177 5.682 2.146) 6.186 4.456 ( 13.178 8.697 -0.091) 15.789 6.913 ( 9.730 7.434 0.674) 12.263 10.212 ( -6.268 -4.517 -0.640) 7.752 10.606 ( -5.823 -7.241 -1.290) 9.382 24.876 ( 0.021 2.746 3.139) 4.171 26.014 ( 8.205 7.846 -11.436) 16.114 36.546 ( -0.300 1.315 9.595) 9.690 ======================= Grid point 230 (42/208) ======================= q-point: ( 0.29 0.07 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.022 ( 13.847 4.767 -2.813) 14.912 2.448 ( 4.114 26.370 -8.008) 27.865 3.209 ( -2.072 -3.612 -1.644) 4.477 3.789 ( 5.887 -4.302 0.584) 7.315 4.054 ( -4.422 7.221 0.312) 8.473 4.852 ( 19.011 10.334 5.019) 22.212 7.162 ( 10.925 7.172 1.925) 13.210 10.057 ( -6.582 -4.454 -0.566) 7.968 10.415 ( -7.203 -8.668 -0.533) 11.283 24.885 ( -1.836 2.583 2.246) 3.884 26.207 ( 8.106 3.480 -12.985) 15.698 36.573 ( 1.100 2.283 3.465) 4.293 ======================= Grid point 231 (43/208) ======================= q-point: ( 0.36 0.07 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.263 ( 11.576 0.602 -4.039) 12.275 2.724 ( 1.785 20.061 -7.246) 21.404 3.178 ( 1.219 -1.391 -1.337) 2.282 3.791 ( -0.620 -2.335 2.151) 3.235 4.035 ( -4.754 5.014 -2.129) 7.230 5.209 ( 12.678 5.734 3.428) 14.330 7.401 ( 9.413 5.133 2.510) 11.011 9.916 ( -4.878 -3.948 -0.277) 6.282 10.215 ( -6.127 -7.861 -0.094) 9.967 24.874 ( -2.168 2.745 2.420) 4.253 26.355 ( 7.629 -0.261 -13.060) 15.127 36.620 ( 1.692 2.339 -0.049) 2.887 ======================= Grid point 232 (44/208) ======================= q-point: ( 0.43 0.07 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.428 ( 8.868 -1.806 -2.278) 9.332 2.907 ( 1.698 11.997 -4.841) 13.047 3.201 ( 1.703 -0.608 -0.518) 1.881 3.745 ( -5.623 4.197 2.653) 7.502 3.996 ( -3.656 2.299 -4.009) 5.892 5.372 ( 3.230 0.150 0.590) 3.286 7.549 ( 3.705 1.065 2.281) 4.479 9.829 ( -1.093 -2.829 0.026) 3.033 10.083 ( -1.717 -4.442 0.164) 4.765 24.873 ( -1.260 3.149 3.324) 4.749 26.459 ( 6.548 -3.104 -11.616) 13.691 36.668 ( 1.434 1.743 -1.054) 2.491 ======================= Grid point 233 (45/208) ======================= q-point: (-0.50 0.07 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.525 ( 5.817 -4.662 1.626) 7.630 3.012 ( 0.061 5.580 -0.570) 5.610 3.208 ( 0.153 -0.677 -0.254) 0.739 3.678 ( -9.190 7.174 0.863) 11.690 3.976 ( -1.228 2.668 -5.874) 6.567 5.324 ( -6.078 -4.707 -1.253) 7.789 7.530 ( -4.537 -3.425 1.473) 5.873 9.833 ( 3.353 -0.378 0.171) 3.379 10.084 ( 4.710 -0.680 0.210) 4.764 24.893 ( -0.307 3.277 4.129) 5.280 26.510 ( 4.145 -5.218 -9.478) 11.586 36.697 ( 0.362 0.662 0.133) 0.766 ======================= Grid point 234 (46/208) ======================= q-point: (-0.43 0.07 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.503 ( -0.289 -10.834 5.969) 12.373 3.011 ( -7.649 6.849 4.963) 11.403 3.194 ( -1.286 -0.949 -0.489) 1.671 3.598 ( -4.272 2.141 -4.983) 6.904 3.996 ( -1.925 5.234 -5.720) 7.989 5.090 ( -13.584 -7.944 -1.075) 15.773 7.351 ( -10.439 -5.505 0.463) 11.811 9.926 ( 6.224 2.185 0.136) 6.598 10.215 ( 9.707 1.380 -0.061) 9.805 24.918 ( -0.469 2.695 4.219) 5.028 26.488 ( -0.053 -6.876 -7.544) 10.208 36.691 ( -1.091 -0.569 2.920) 3.168 ======================= Grid point 235 (47/208) ======================= q-point: (-0.36 0.07 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.300 ( -7.808 -15.853 8.452) 19.589 2.831 ( -22.231 6.844 8.593) 24.798 3.186 ( 1.924 -0.747 -2.560) 3.288 3.582 ( 2.040 -4.241 -7.714) 9.036 3.975 ( -8.259 6.382 -3.653) 11.059 4.756 ( -14.858 -7.887 0.521) 16.830 7.103 ( -12.228 -4.807 -0.524) 13.149 10.071 ( 7.404 3.239 0.011) 8.082 10.411 ( 10.956 1.926 -0.607) 11.141 24.920 ( -1.954 1.536 3.694) 4.452 26.369 ( -5.541 -8.033 -6.280) 11.605 36.652 ( -2.084 -1.449 6.825) 7.282 ======================= Grid point 236 (48/208) ======================= q-point: (-0.29 0.07 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.953 ( -13.789 -17.037 9.357) 23.832 2.426 ( -28.622 -0.576 6.474) 29.351 3.166 ( -9.464 -0.089 -3.508) 10.094 3.514 ( -1.854 -8.088 1.144) 8.376 3.879 ( -8.260 8.609 -3.481) 12.428 4.503 ( -7.240 -5.199 -0.290) 8.918 6.865 ( -11.132 -2.809 -1.270) 11.551 10.226 ( 7.181 2.687 -0.068) 7.668 10.601 ( 9.107 1.558 -1.435) 9.350 24.880 ( -3.855 0.537 3.301) 5.104 26.148 ( -10.909 -8.259 -5.867) 14.887 36.604 ( -1.490 -1.505 12.028) 12.213 ======================= Grid point 237 (49/208) ======================= q-point: (-0.21 0.07 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.518 ( -18.846 -15.063 9.501) 25.929 1.867 ( -31.136 -10.210 3.816) 32.988 2.748 ( -36.104 1.697 8.219) 37.067 3.515 ( 5.914 -0.823 4.959) 7.762 3.880 ( -1.752 6.448 -5.756) 8.819 4.368 ( -4.102 -5.007 -2.500) 6.939 6.681 ( -8.614 -0.788 -1.692) 8.814 10.356 ( 5.926 1.161 -0.046) 6.038 10.738 ( 5.453 0.768 -2.871) 6.210 24.809 ( -4.812 0.624 3.859) 6.200 25.852 ( -14.996 -7.084 -6.927) 17.974 36.594 ( 2.477 -0.605 19.971) 20.133 ======================= Grid point 242 (50/208) ======================= q-point: ( 0.14 0.14 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.712 ( 2.464 17.984 7.153) 19.510 2.299 ( 5.802 32.961 -4.120) 33.721 3.240 ( 9.630 4.288 -0.066) 10.542 3.447 ( 3.768 2.326 5.758) 7.264 4.027 ( 8.743 4.338 -1.084) 9.820 4.415 ( 1.549 8.152 -0.844) 8.341 6.852 ( 6.725 8.922 -0.448) 11.181 10.250 ( -3.896 -5.921 -0.373) 7.098 10.616 ( -4.590 -8.250 -1.497) 9.559 24.891 ( 2.112 3.436 3.024) 5.041 26.019 ( 2.061 11.526 -8.079) 14.226 36.573 ( -0.916 1.649 11.809) 11.959 ======================= Grid point 243 (51/208) ======================= q-point: ( 0.21 0.14 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.934 ( 6.036 11.828 2.834) 13.578 2.680 ( 2.420 29.975 -7.080) 30.895 3.206 ( -2.682 -5.162 -1.313) 5.963 3.629 ( 9.111 -1.115 0.642) 9.201 4.168 ( 0.228 6.075 -0.444) 6.095 4.658 ( 14.891 11.886 3.634) 19.396 7.070 ( 8.700 8.576 1.018) 12.259 10.113 ( -5.481 -5.711 -0.454) 7.929 10.430 ( -6.142 -10.508 -0.624) 12.188 24.940 ( -0.342 3.527 2.285) 4.217 26.144 ( 3.217 5.179 -9.838) 11.574 36.589 ( 0.075 2.856 5.448) 6.152 ======================= Grid point 244 (52/208) ======================= q-point: ( 0.29 0.14 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.133 ( 7.031 6.047 -0.107) 9.274 2.928 ( -2.277 17.989 -6.367) 19.218 3.158 ( 0.623 1.740 -1.710) 2.518 3.730 ( 5.250 -1.024 -0.832) 5.413 4.184 ( -4.600 6.284 -1.055) 7.859 5.031 ( 15.270 7.865 3.383) 17.506 7.297 ( 8.989 6.524 2.168) 11.317 9.961 ( -5.737 -5.713 -0.246) 8.100 10.223 ( -5.629 -10.372 -0.052) 11.801 24.953 ( -2.335 4.189 2.184) 5.269 26.232 ( 4.925 -1.057 -10.587) 11.724 36.626 ( 0.795 2.977 0.977) 3.232 ======================= Grid point 245 (53/208) ======================= q-point: ( 0.36 0.14 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.286 ( 6.837 1.448 -0.745) 7.029 2.979 ( -0.566 2.133 -1.472) 2.653 3.234 ( -0.982 9.765 -3.324) 10.362 3.810 ( 2.462 4.430 -2.512) 5.657 4.147 ( -7.311 6.908 -0.955) 10.104 5.282 ( 8.305 1.867 0.767) 8.546 7.478 ( 6.328 2.789 2.623) 7.396 9.822 ( -3.238 -5.999 0.061) 6.817 10.064 ( -2.689 -6.872 0.333) 7.387 24.952 ( -2.885 5.013 2.741) 6.400 26.295 ( 6.612 -5.757 -9.884) 13.212 36.668 ( 0.969 2.412 -1.349) 2.929 ======================= Grid point 246 (54/208) ======================= q-point: ( 0.43 0.14 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.390 ( 5.560 -2.244 1.083) 6.092 2.990 ( 2.186 -2.250 1.033) 3.303 3.286 ( -2.944 8.313 -2.654) 9.210 3.873 ( -3.107 6.186 -3.419) 7.721 4.088 ( -7.213 8.565 -1.786) 11.339 5.341 ( -0.478 -3.131 -1.436) 3.477 7.542 ( 0.047 -1.548 2.321) 2.790 9.761 ( 2.399 -3.995 0.228) 4.666 10.008 ( 1.825 -3.015 0.544) 3.566 24.958 ( -2.346 5.300 3.419) 6.729 26.343 ( 7.065 -8.337 -8.373) 13.767 36.700 ( 0.397 1.333 -1.504) 2.048 ======================= Grid point 248 (55/208) ======================= q-point: (-0.50 0.14 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.410 ( 1.206 -6.537 4.220) 7.874 3.015 ( 3.770 -2.242 1.145) 4.533 3.309 ( -3.837 7.870 -0.974) 8.810 3.775 ( -11.854 1.471 -3.357) 12.408 4.105 ( -2.919 10.344 -3.836) 11.412 5.214 ( -8.867 -6.104 -1.809) 10.916 7.453 ( -6.832 -3.886 1.572) 8.015 9.825 ( 7.072 -0.292 0.183) 7.081 10.066 ( 7.259 -1.071 0.443) 7.351 24.972 ( -1.828 4.531 3.602) 6.071 26.363 ( 5.113 -9.054 -7.070) 12.574 36.703 ( -0.778 -0.003 0.131) 0.789 ======================= Grid point 249 (56/208) ======================= q-point: (-0.43 0.14 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.291 ( -5.702 -9.851 6.382) 13.049 3.079 ( 4.371 0.261 0.349) 4.392 3.253 ( -13.433 4.748 2.631) 14.489 3.584 ( -6.906 -2.024 -7.231) 10.202 4.146 ( -3.930 8.601 -3.542) 10.098 4.945 ( -15.000 -6.110 0.091) 16.197 7.263 ( -10.905 -3.152 0.722) 11.374 9.967 ( 8.098 1.835 0.004) 8.303 10.223 ( 11.627 -0.295 -0.010) 11.631 24.976 ( -2.169 2.822 3.169) 4.766 26.328 ( 0.561 -8.442 -6.611) 10.738 36.674 ( -1.979 -1.171 2.994) 3.775 ======================= Grid point 250 (57/208) ======================= q-point: (-0.36 0.14 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.041 ( -11.928 -9.943 7.036) 17.049 2.875 ( -26.387 -4.629 -0.078) 26.790 3.192 ( 4.862 1.234 -1.251) 5.169 3.519 ( -3.119 0.793 -3.185) 4.528 4.121 ( -8.212 6.844 -2.002) 10.876 4.633 ( -14.580 -3.840 1.882) 15.194 7.046 ( -11.998 -0.868 0.012) 12.030 10.119 ( 7.815 1.330 -0.215) 7.931 10.429 ( 12.096 0.221 -0.663) 12.117 24.949 ( -3.229 0.985 2.686) 4.314 26.213 ( -5.446 -6.777 -7.015) 11.172 36.620 ( -2.348 -1.743 6.782) 7.385 ======================= Grid point 258 (58/208) ======================= q-point: ( 0.21 0.21 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.147 ( 0.491 9.616 3.974) 10.417 3.064 ( -3.597 -1.702 -1.602) 4.289 3.233 ( 2.653 17.195 -2.984) 17.652 3.617 ( 7.247 1.563 -2.747) 7.907 4.256 ( 2.965 3.043 -2.210) 4.789 4.900 ( 10.082 12.314 2.146) 16.059 7.241 ( 6.191 8.702 1.432) 10.775 9.986 ( -4.529 -7.493 -0.165) 8.756 10.217 ( -6.123 -10.621 0.021) 12.260 25.004 ( 1.016 2.849 2.259) 3.775 26.208 ( -2.523 1.316 -7.669) 8.180 36.648 ( 0.153 2.968 2.176) 3.683 ======================= Grid point 259 (59/208) ======================= q-point: ( 0.29 0.21 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.239 ( 2.170 4.421 2.153) 5.375 2.983 ( -1.774 -3.562 0.276) 3.989 3.373 ( -1.601 10.187 -3.767) 10.978 3.785 ( 6.320 7.190 -3.897) 10.336 4.308 ( -2.049 6.779 -1.730) 7.290 5.155 ( 9.216 4.926 0.175) 10.452 7.410 ( 5.615 4.937 2.516) 7.889 9.822 ( -5.032 -8.587 0.076) 9.953 10.046 ( -3.419 -6.978 0.553) 7.790 25.040 ( -0.955 4.584 2.288) 5.211 26.170 ( 0.646 -4.957 -7.192) 8.758 36.681 ( 0.487 2.497 -1.056) 2.755 ======================= Grid point 260 (60/208) ======================= q-point: ( 0.36 0.21 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.307 ( 3.017 0.458 2.267) 3.801 2.940 ( 0.394 -3.096 1.624) 3.518 3.413 ( -2.572 6.454 -3.336) 7.707 3.925 ( 2.009 5.573 -4.729) 7.581 4.323 ( -6.433 11.044 -1.472) 12.866 5.286 ( 3.901 -1.184 -2.038) 4.558 7.511 ( 2.602 0.658 2.927) 3.972 9.688 ( -0.581 -6.959 0.306) 6.990 9.965 ( -0.370 -3.318 0.875) 3.451 25.061 ( -2.635 5.909 2.571) 6.962 26.148 ( 4.850 -8.631 -6.003) 11.578 36.709 ( 0.287 1.609 -2.470) 2.962 ======================= Grid point 261 (61/208) ======================= q-point: (-0.57 0.21 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.339 ( 1.650 -2.746 3.550) 4.782 2.937 ( 2.447 -2.063 1.683) 3.616 3.425 ( -2.459 5.158 -2.890) 6.403 3.935 ( -5.240 0.999 -4.198) 6.788 4.313 ( -7.678 11.721 -2.147) 14.176 5.265 ( -3.108 -3.970 -2.830) 5.782 7.504 ( -2.603 -1.863 2.652) 4.156 9.689 ( 6.367 -2.990 0.319) 7.042 9.966 ( 3.152 -1.339 0.925) 3.548 25.065 ( -3.321 5.100 2.742) 6.675 26.166 ( 7.044 -8.636 -5.262) 12.324 36.717 ( -0.567 0.454 -2.106) 2.227 ======================= Grid point 262 (62/208) ======================= q-point: (-0.50 0.21 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.293 ( -2.964 -4.897 4.359) 7.195 2.986 ( 4.752 -0.688 0.564) 4.835 3.422 ( -3.519 2.269 -1.751) 4.538 3.769 ( -13.258 -0.594 -4.534) 14.024 4.295 ( -5.271 6.723 -2.679) 8.953 5.120 ( -10.012 -2.328 -1.146) 10.343 7.399 ( -7.541 -1.287 2.031) 7.915 9.823 ( 10.043 -0.044 0.108) 10.044 10.047 ( 7.732 -0.625 0.624) 7.783 25.047 ( -3.171 2.379 2.590) 4.735 26.202 ( 5.254 -6.082 -5.857) 9.944 36.696 ( -1.764 -0.664 -0.398) 1.926 ======================= Grid point 273 (63/208) ======================= q-point: ( 0.29 0.29 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.297 ( -0.475 1.529 3.721) 4.050 2.919 ( -1.237 -2.435 1.600) 3.165 3.473 ( 0.710 2.021 -3.365) 3.989 3.938 ( 3.055 6.069 -4.054) 7.912 4.445 ( 3.914 6.453 -2.335) 7.900 5.227 ( 2.451 2.495 -2.844) 4.508 7.486 ( 1.861 2.731 3.000) 4.463 9.658 ( -4.048 -6.988 0.342) 8.083 9.953 ( -1.723 -2.908 1.046) 3.538 25.122 ( 1.905 3.485 2.078) 4.483 26.062 ( -3.836 -5.239 -4.211) 7.739 36.718 ( 0.360 1.244 -2.580) 2.887 ======================= Grid point 274 (64/208) ======================= q-point: ( 0.36 0.29 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.305 ( 0.585 -0.373 4.037) 4.096 2.896 ( 0.589 -1.131 1.947) 2.327 3.490 ( -0.984 1.837 -3.754) 4.294 3.994 ( -0.729 1.533 -3.646) 4.022 4.516 ( -3.736 6.446 -2.374) 7.820 5.254 ( 0.491 -1.355 -3.941) 4.196 7.514 ( -0.047 -0.051 3.308) 3.309 9.585 ( 1.729 -2.988 0.449) 3.481 9.925 ( 0.570 -0.967 1.215) 1.654 25.159 ( -1.878 3.285 1.809) 4.194 26.002 ( 3.064 -4.921 -3.105) 6.576 36.729 ( -0.180 0.474 -3.241) 3.281 ======================= Grid point 422 (65/208) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.320 ( 0.000 0.000 29.945) 29.945 1.320 ( 0.000 -0.000 29.945) 29.945 1.583 ( -0.000 0.000 36.104) 36.104 3.808 ( -0.000 0.000 -8.380) 8.380 3.808 ( 0.000 0.000 -8.380) 8.380 4.230 ( 0.000 0.000 -1.630) 1.630 6.427 ( 0.000 0.000 -3.205) 3.205 10.524 ( 0.000 0.000 0.463) 0.463 10.524 ( 0.000 0.000 0.463) 0.463 24.877 ( 0.000 0.000 11.804) 11.804 24.877 ( 0.000 0.000 11.804) 11.804 38.176 ( -0.000 0.000 8.999) 8.999 ======================= Grid point 423 (66/208) ======================= q-point: ( 0.07 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 532 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( 2.161 1.248 27.221) 27.336 1.246 ( -1.932 -1.115 30.120) 30.202 2.136 ( 33.686 19.449 27.028) 47.366 3.751 ( -1.931 -1.115 -8.480) 8.768 3.883 ( 3.282 1.895 -6.604) 7.614 4.118 ( -7.346 -4.241 0.613) 8.504 6.450 ( 2.703 1.560 -2.900) 4.261 10.491 ( -2.666 -1.539 0.243) 3.087 10.620 ( 5.657 3.266 -3.195) 7.271 24.919 ( 1.897 1.095 11.192) 11.405 25.054 ( 13.813 7.975 2.803) 16.195 37.786 ( -26.815 -15.482 22.810) 38.458 ======================= Grid point 424 (67/208) ======================= q-point: ( 0.14 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 534 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.335 ( 8.995 5.193 18.887) 21.555 1.397 ( 10.743 6.202 19.043) 22.727 2.881 ( 29.539 17.054 16.297) 37.802 3.678 ( -4.688 -2.706 -2.995) 6.186 3.950 ( 2.605 1.504 -4.405) 5.334 4.043 ( 2.821 1.629 -1.945) 3.794 6.565 ( 7.454 4.304 -2.232) 8.892 10.406 ( -4.832 -2.790 -0.187) 5.583 10.697 ( 0.682 0.394 -4.110) 4.185 24.952 ( 0.966 0.558 9.085) 9.153 25.365 ( 12.579 7.262 -5.947) 15.695 37.244 ( -19.393 -11.196 26.483) 34.681 ======================= Grid point 425 (68/208) ======================= q-point: ( 0.21 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 532 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.594 ( 12.975 7.491 7.526) 16.766 1.683 ( 13.974 8.068 10.565) 19.287 3.270 ( 2.216 1.279 -2.224) 3.390 3.659 ( 5.312 3.067 2.469) 6.612 3.994 ( 1.154 0.666 -1.944) 2.357 4.280 ( 18.121 10.462 3.287) 21.180 6.777 ( 11.159 6.443 -0.796) 12.910 10.278 ( -6.442 -3.719 -0.574) 7.461 10.655 ( -4.208 -2.430 -2.824) 5.620 24.959 ( -0.333 -0.192 6.640) 6.651 25.610 ( 9.401 5.428 -11.151) 15.562 36.912 ( -10.854 -6.267 18.973) 22.739 ======================= Grid point 426 (69/208) ======================= q-point: ( 0.29 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 534 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.883 ( 12.246 7.070 0.398) 14.146 2.001 ( 13.887 8.018 3.840) 16.488 3.199 ( -4.365 -2.520 -5.252) 7.280 3.782 ( 4.089 2.361 -3.646) 5.966 3.998 ( -0.848 -0.490 0.569) 1.133 4.754 ( 21.116 12.192 6.554) 25.249 7.052 ( 12.868 7.429 0.937) 14.888 10.124 ( -6.954 -4.015 -0.684) 8.059 10.520 ( -7.478 -4.317 -1.593) 8.780 24.943 ( -0.922 -0.532 5.076) 5.186 25.799 ( 7.660 4.423 -15.316) 17.687 36.730 ( -5.676 -3.277 10.605) 12.467 ======================= Grid point 427 (70/208) ======================= q-point: ( 0.36 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 532 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.136 ( 10.219 5.900 -2.899) 12.151 2.297 ( 12.368 7.141 -1.163) 14.329 3.139 ( -0.661 -0.382 -4.298) 4.365 3.841 ( 1.278 0.738 -5.871) 6.054 3.955 ( -2.998 -1.731 2.932) 4.537 5.155 ( 13.825 7.982 3.781) 16.406 7.336 ( 11.890 6.865 2.359) 13.931 9.977 ( -5.887 -3.399 -0.469) 6.814 10.335 ( -8.492 -4.903 -0.678) 9.829 24.927 ( -0.349 -0.201 4.888) 4.905 25.961 ( 6.873 3.968 -18.034) 19.703 36.645 ( -2.025 -1.169 4.085) 4.707 ======================= Grid point 428 (71/208) ======================= q-point: ( 0.43 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 534 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.348 ( 8.775 5.066 -3.062) 10.585 2.554 ( 10.457 6.038 -4.523) 12.894 3.167 ( 2.754 1.590 -2.674) 4.155 3.842 ( -1.232 -0.711 -7.139) 7.280 3.865 ( -4.939 -2.851 4.945) 7.548 5.363 ( 4.664 2.693 0.573) 5.416 7.557 ( 6.989 4.035 3.040) 8.624 9.872 ( -3.245 -1.873 -0.111) 3.748 10.164 ( -5.982 -3.454 -0.078) 6.908 24.932 ( 0.877 0.507 5.610) 5.701 26.108 ( 6.058 3.497 -18.986) 20.234 36.632 ( 0.712 0.411 0.203) 0.846 ======================= Grid point 429 (72/208) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 532 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.534 ( 7.646 4.414 -1.383) 8.937 2.767 ( 8.363 4.828 -5.896) 11.314 3.233 ( 2.264 1.307 -0.764) 2.723 3.736 ( -6.395 -3.692 6.197) 9.641 3.795 ( -2.496 -1.441 -9.358) 9.791 5.373 ( -3.509 -2.026 -0.987) 4.171 7.622 ( -1.582 -0.913 2.967) 3.484 9.838 ( 0.330 0.190 0.110) 0.396 10.093 ( 0.060 0.035 0.179) 0.192 24.963 ( 1.675 0.967 6.273) 6.565 26.226 ( 4.175 2.410 -18.558) 19.174 36.669 ( 2.365 1.366 -0.712) 2.823 ======================= Grid point 431 (73/208) ======================= q-point: (-0.43 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 534 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.678 ( 4.529 2.615 1.200) 5.365 2.920 ( 4.698 2.712 -3.760) 6.600 3.226 ( -3.280 -1.894 -0.802) 3.872 3.588 ( -6.315 -3.646 5.084) 8.889 3.759 ( -0.175 -0.101 -11.075) 11.077 5.219 ( -9.902 -5.717 -0.140) 11.435 7.491 ( -9.479 -5.473 2.352) 11.195 9.886 ( 3.814 2.202 0.049) 4.404 10.166 ( 5.939 3.429 0.035) 6.858 24.998 ( 1.239 0.715 6.231) 6.393 26.284 ( 0.690 0.399 -17.259) 17.277 36.730 ( 2.912 1.681 1.260) 3.591 ======================= Grid point 432 (74/208) ======================= q-point: (-0.36 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 532 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.675 ( -6.704 -3.871 3.678) 8.571 2.937 ( -4.118 -2.377 5.390) 7.188 3.137 ( -2.514 -1.451 -4.278) 5.169 3.490 ( -1.536 -0.887 -2.118) 2.762 3.771 ( 0.283 0.164 -8.954) 8.960 4.946 ( -13.836 -7.988 2.357) 16.149 7.230 ( -12.898 -7.446 1.290) 14.949 10.001 ( 6.232 3.598 -0.195) 7.199 10.333 ( 8.309 4.797 -0.520) 9.609 25.010 ( -0.310 -0.179 5.672) 5.683 26.248 ( -4.017 -2.319 -15.228) 15.919 36.797 ( 3.026 1.747 5.710) 6.694 ======================= Grid point 433 (75/208) ======================= q-point: (-0.29 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 534 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.373 ( -18.566 -10.719 1.729) 21.508 2.737 ( -12.772 -7.374 14.494) 20.678 3.119 ( -1.171 -0.676 -2.462) 2.809 3.515 ( 2.885 1.666 -8.604) 9.226 3.737 ( -3.483 -2.011 -2.754) 4.874 4.632 ( -13.061 -7.541 2.569) 15.298 6.942 ( -12.183 -7.034 -0.090) 14.068 10.154 ( 7.034 4.061 -0.369) 8.130 10.514 ( 7.323 4.228 -1.470) 8.583 24.983 ( -1.981 -1.144 5.444) 5.906 26.102 ( -8.893 -5.134 -12.364) 16.072 36.874 ( 4.132 2.385 12.135) 13.039 ======================= Grid point 434 (76/208) ======================= q-point: (-0.21 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 532 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.893 ( -23.219 -13.406 1.886) 26.877 2.398 ( -16.829 -9.716 19.368) 27.436 2.971 ( -13.864 -8.004 5.747) 17.009 3.590 ( 3.451 1.993 -10.280) 11.026 3.671 ( -0.329 -0.190 4.365) 4.382 4.388 ( -8.629 -4.982 -2.577) 10.292 6.699 ( -9.253 -5.342 -1.480) 10.786 10.306 ( 6.276 3.623 -0.283) 7.252 10.646 ( 4.098 2.366 -2.815) 5.506 24.929 ( -2.623 -1.514 6.334) 7.021 25.853 ( -13.055 -7.537 -8.766) 17.438 37.005 ( 8.209 4.739 19.950) 22.087 ======================= Grid point 435 (77/208) ======================= q-point: (-0.14 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 534 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.379 ( -20.699 -11.951 9.460) 25.705 2.000 ( -18.054 -10.424 23.326) 31.284 2.521 ( -24.144 -13.940 18.761) 33.604 3.664 ( 3.194 1.844 -10.328) 10.967 3.740 ( 5.588 3.226 4.897) 8.101 4.227 ( -5.811 -3.355 -6.231) 9.157 6.531 ( -5.641 -3.257 -2.520) 6.985 10.428 ( 4.463 2.577 0.033) 5.154 10.687 ( -0.736 -0.425 -4.241) 4.325 24.877 ( -1.760 -1.016 8.359) 8.603 25.519 ( -16.544 -9.552 -4.381) 19.599 37.282 ( 17.322 10.001 26.853) 33.484 ======================= Grid point 436 (78/208) ======================= q-point: (-0.07 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 532 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( -0.766 -0.442 26.159) 26.174 1.610 ( -15.962 -9.215 27.288) 32.929 1.965 ( -23.614 -13.634 28.973) 39.787 3.735 ( 3.148 1.818 -9.642) 10.304 3.851 ( 1.701 0.982 -2.346) 3.059 4.162 ( 1.663 0.960 -2.549) 3.192 6.445 ( -2.029 -1.171 -2.948) 3.765 10.503 ( 2.157 1.245 0.362) 2.517 10.611 ( -5.453 -3.148 -3.332) 7.123 24.857 ( 0.042 0.024 10.609) 10.609 25.126 ( -17.158 -9.906 3.542) 20.126 37.792 ( 26.085 15.060 22.855) 37.810 ======================= Grid point 438 (79/208) ======================= q-point: ( 0.07 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( 7.019 13.835 16.123) 22.375 1.620 ( -11.676 22.915 24.216) 35.325 2.566 ( 28.401 22.954 20.906) 42.078 3.686 ( -1.944 -5.577 -6.742) 8.963 3.844 ( 4.512 -4.351 -0.123) 6.270 4.135 ( -3.650 6.056 -4.905) 8.606 6.511 ( 4.033 4.868 -2.590) 6.832 10.445 ( -3.036 -3.480 0.016) 4.619 10.682 ( 1.606 1.818 -4.330) 4.963 24.903 ( 3.798 -0.205 9.011) 9.781 25.355 ( 3.806 18.082 -3.121) 18.740 37.383 ( -13.337 -20.790 27.412) 36.899 ======================= Grid point 439 (80/208) ======================= q-point: ( 0.14 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.532 ( 7.832 16.074 8.808) 19.932 1.742 ( -1.202 24.594 14.676) 28.665 3.159 ( 16.849 9.807 6.525) 20.559 3.585 ( 0.372 -5.558 -0.144) 5.572 3.947 ( 8.026 1.576 -1.172) 8.263 4.194 ( 3.121 10.382 -1.909) 11.007 6.676 ( 8.386 7.142 -1.499) 11.117 10.338 ( -5.033 -4.224 -0.424) 6.584 10.675 ( -1.767 -3.015 -3.309) 4.813 24.952 ( 1.678 0.322 6.930) 7.137 25.576 ( 4.348 12.562 -8.479) 15.767 37.025 ( -11.014 -10.035 22.175) 26.716 ======================= Grid point 440 (81/208) ======================= q-point: ( 0.21 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.792 ( 7.247 11.856 6.039) 15.151 2.026 ( 4.316 25.141 3.471) 25.743 3.235 ( -3.407 -3.909 -4.861) 7.108 3.667 ( 8.479 -1.838 -0.581) 8.696 4.046 ( -0.211 4.241 -1.637) 4.551 4.521 ( 19.394 13.069 6.162) 24.185 6.921 ( 11.320 8.233 0.148) 13.998 10.198 ( -6.387 -4.473 -0.666) 7.826 10.570 ( -4.923 -6.308 -1.995) 8.246 24.965 ( -0.751 1.179 5.144) 5.331 25.749 ( 4.572 8.009 -12.785) 15.764 36.804 ( -7.218 -4.506 13.864) 16.267 ======================= Grid point 441 (82/208) ======================= q-point: ( 0.29 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.016 ( 8.216 7.466 2.101) 11.299 2.335 ( 3.713 23.186 -2.274) 23.592 3.144 ( -1.890 -2.869 -4.673) 5.800 3.755 ( 5.192 -3.616 -3.209) 7.095 4.051 ( -3.912 4.676 -0.626) 6.129 4.964 ( 17.995 8.914 5.173) 20.737 7.202 ( 12.116 7.816 1.794) 14.530 10.045 ( -6.429 -4.188 -0.561) 7.693 10.399 ( -6.640 -8.009 -0.945) 10.447 24.958 ( -1.789 2.100 4.497) 5.276 25.894 ( 5.389 4.688 -15.950) 17.476 36.682 ( -3.883 -1.666 6.496) 7.749 ======================= Grid point 442 (83/208) ======================= q-point: ( 0.36 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.215 ( 8.826 4.004 -0.402) 9.700 2.594 ( 2.322 19.533 -4.879) 20.267 3.132 ( 1.947 -0.133 -3.166) 3.720 3.777 ( 2.104 -4.397 -3.369) 5.926 4.011 ( -6.376 5.081 0.088) 8.154 5.264 ( 10.261 3.098 1.654) 10.845 7.459 ( 9.787 5.500 2.910) 11.598 9.911 ( -4.632 -3.567 -0.202) 5.849 10.212 ( -5.818 -7.338 -0.185) 9.366 24.954 ( -1.334 2.955 4.990) 5.951 26.026 ( 6.308 2.200 -17.464) 18.698 36.635 ( -0.878 -0.033 1.318) 1.584 ======================= Grid point 443 (84/208) ======================= q-point: ( 0.43 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.394 ( 9.169 1.514 -0.804) 9.328 2.798 ( 2.043 15.162 -5.360) 16.211 3.184 ( 3.170 0.198 -1.196) 3.394 3.749 ( -0.801 -2.876 -3.697) 4.752 3.934 ( -8.565 5.018 -0.246) 9.930 5.369 ( 1.776 -1.918 -0.939) 2.778 7.608 ( 3.244 1.182 3.242) 4.736 9.831 ( -0.970 -2.541 0.123) 2.722 10.088 ( -1.672 -4.012 0.269) 4.355 24.972 ( -0.308 3.364 5.832) 6.740 26.145 ( 6.301 0.037 -17.520) 18.619 36.645 ( 1.493 0.766 -1.100) 2.007 ======================= Grid point 444 (85/208) ======================= q-point: (-0.50 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.545 ( 8.201 -1.546 0.355) 8.353 2.962 ( 1.837 11.445 -4.056) 12.280 3.207 ( 0.647 -3.010 0.261) 3.090 3.689 ( -5.757 -0.566 -2.551) 6.323 3.842 ( -6.741 5.891 -3.911) 9.770 5.298 ( -5.621 -5.413 -1.289) 7.909 7.577 ( -5.522 -3.433 2.916) 7.125 9.837 ( 3.274 -0.301 0.179) 3.293 10.090 ( 4.399 -0.415 0.344) 4.432 25.003 ( 0.123 2.958 6.142) 6.818 26.228 ( 4.466 -2.229 -16.718) 17.447 36.692 ( 2.856 0.793 -0.597) 3.024 ======================= Grid point 445 (86/208) ======================= q-point: (-0.43 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.605 ( 2.824 -7.903 3.493) 9.091 3.066 ( -0.614 6.797 -0.052) 6.825 3.165 ( -3.214 0.065 -2.413) 4.019 3.524 ( -8.711 -4.506 -1.969) 10.003 3.847 ( -2.659 8.773 -7.260) 11.694 5.089 ( -11.412 -7.115 0.777) 13.471 7.379 ( -11.737 -5.571 2.093) 13.159 9.927 ( 6.025 2.085 -0.040) 6.376 10.214 ( 9.048 1.414 -0.021) 9.158 25.025 ( -0.582 1.794 5.690) 5.994 26.241 ( 0.676 -4.655 -15.399) 16.101 36.751 ( 3.394 0.296 2.569) 4.267 ======================= Grid point 446 (87/208) ======================= q-point: (-0.36 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.453 ( -7.669 -14.336 5.643) 17.210 2.988 ( -18.495 0.971 5.762) 19.396 3.125 ( 1.702 1.393 -2.633) 3.430 3.422 ( 2.559 -4.019 -7.040) 8.501 3.876 ( -5.162 9.031 -5.772) 11.896 4.796 ( -14.414 -6.909 3.290) 16.319 7.106 ( -13.675 -4.829 0.865) 14.528 10.067 ( 7.278 3.061 -0.329) 7.903 10.396 ( 10.013 1.755 -0.793) 10.196 25.014 ( -1.979 0.499 5.081) 5.476 26.155 ( -4.269 -6.848 -13.457) 15.691 36.813 ( 4.107 -0.166 7.900) 8.905 ======================= Grid point 447 (88/208) ======================= q-point: (-0.29 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.102 ( -16.479 -14.327 4.468) 22.289 2.588 ( -20.850 -11.472 10.389) 25.966 3.147 ( -4.911 4.173 0.758) 6.489 3.465 ( 5.228 -2.405 -5.991) 8.307 3.840 ( -8.877 8.981 -1.547) 12.722 4.503 ( -12.018 -5.682 1.455) 13.373 6.846 ( -12.483 -2.643 -0.534) 12.771 10.220 ( 7.293 2.497 -0.438) 7.721 10.565 ( 7.755 1.245 -1.925) 8.087 24.972 ( -3.037 -0.016 5.261) 6.075 25.966 ( -9.212 -8.208 -10.741) 16.358 36.899 ( 6.683 0.013 14.870) 16.303 ======================= Grid point 448 (89/208) ======================= q-point: (-0.21 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.647 ( -21.933 -10.265 5.406) 24.812 2.100 ( -18.007 -19.952 17.369) 32.001 2.967 ( -23.165 7.321 10.810) 26.591 3.559 ( 7.606 -0.501 -4.108) 8.659 3.799 ( -4.734 8.084 -0.206) 9.370 4.288 ( -7.458 -5.482 -3.925) 10.054 6.642 ( -9.699 -0.428 -1.789) 9.871 10.353 ( 6.265 0.930 -0.276) 6.339 10.669 ( 3.358 0.463 -3.335) 4.755 24.923 ( -2.949 0.955 6.721) 7.401 25.691 ( -13.628 -8.230 -7.409) 17.560 37.063 ( 13.268 0.748 22.579) 26.199 ======================= Grid point 453 (90/208) ======================= q-point: ( 0.14 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 984 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.873 ( 0.546 17.725 7.005) 19.067 2.293 ( -1.801 30.224 5.507) 30.775 3.227 ( 1.536 -2.006 -2.192) 3.345 3.506 ( 6.183 -2.675 -0.501) 6.755 4.008 ( 9.916 3.633 -1.607) 10.682 4.426 ( 6.573 13.383 2.986) 15.206 6.842 ( 8.161 9.802 -0.417) 12.761 10.240 ( -4.175 -5.890 -0.573) 7.243 10.576 ( -3.826 -6.987 -2.106) 8.240 24.976 ( 1.346 2.086 4.912) 5.504 25.814 ( -0.758 11.409 -10.536) 15.548 36.872 ( -6.369 -5.709 15.465) 17.673 ======================= Grid point 454 (91/208) ======================= q-point: ( 0.21 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.033 ( 1.478 12.403 5.986) 13.851 2.574 ( -0.570 29.076 -2.055) 29.154 3.147 ( -2.764 -4.520 -4.627) 7.034 3.613 ( 7.579 -3.335 -1.864) 8.487 4.128 ( 1.003 3.726 -3.297) 5.076 4.762 ( 15.790 11.258 5.762) 20.230 7.094 ( 10.167 9.404 1.238) 13.905 10.102 ( -5.462 -5.450 -0.574) 7.737 10.413 ( -5.584 -9.566 -0.991) 11.121 25.007 ( -0.527 2.875 3.908) 4.880 25.896 ( 0.346 6.638 -13.002) 14.602 36.738 ( -4.857 -2.361 8.184) 9.805 ======================= Grid point 455 (92/208) ======================= q-point: ( 0.29 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 984 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.172 ( 3.224 8.087 3.583) 9.414 2.805 ( -2.228 21.933 -4.765) 22.555 3.106 ( 0.950 0.277 -3.588) 3.722 3.685 ( 4.755 -2.883 -3.017) 6.327 4.149 ( -3.215 5.214 -2.196) 6.508 5.094 ( 13.275 4.529 2.421) 14.233 7.350 ( 9.925 7.201 2.696) 12.555 9.955 ( -5.499 -5.313 -0.248) 7.650 10.221 ( -5.311 -9.528 -0.080) 10.908 25.020 ( -1.699 4.086 4.048) 5.998 25.964 ( 2.758 2.292 -14.151) 14.598 36.662 ( -2.558 -0.579 2.250) 3.456 ======================= Grid point 456 (93/208) ======================= q-point: ( 0.36 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.303 ( 4.941 4.662 2.272) 7.163 2.928 ( -0.737 10.339 -3.213) 10.852 3.168 ( 1.065 6.158 -3.073) 6.964 3.725 ( 1.976 -0.005 -5.198) 5.561 4.126 ( -6.520 6.772 -0.964) 9.450 5.279 ( 6.662 -1.354 -1.081) 6.884 7.545 ( 6.376 3.299 3.540) 8.004 9.825 ( -3.059 -5.644 0.164) 6.422 10.074 ( -2.616 -6.088 0.575) 6.652 25.034 ( -1.822 4.920 4.855) 7.148 26.036 ( 5.101 -1.190 -14.082) 15.024 36.638 ( -0.123 0.255 -1.469) 1.496 ======================= Grid point 457 (94/208) ======================= q-point: ( 0.43 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 984 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.424 ( 5.602 1.285 2.185) 6.148 3.005 ( 2.125 2.886 -0.089) 3.585 3.222 ( -1.549 5.840 -2.930) 6.715 3.751 ( -1.169 2.608 -7.975) 8.471 4.063 ( -9.298 8.571 -0.421) 12.652 5.298 ( -0.425 -5.107 -2.680) 5.783 7.606 ( -0.713 -1.144 3.646) 3.887 9.768 ( 2.344 -3.823 0.350) 4.498 10.023 ( 1.577 -2.399 0.877) 3.002 25.053 ( -1.528 4.698 5.445) 7.352 26.107 ( 5.802 -3.817 -13.531) 15.210 36.657 ( 1.765 0.278 -2.499) 3.072 ======================= Grid point 459 (95/208) ======================= q-point: (-0.50 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.493 ( 3.134 -3.856 3.493) 6.074 3.042 ( 2.244 -2.686 1.213) 3.704 3.259 ( -1.230 7.917 -3.426) 8.713 3.676 ( -10.213 -1.217 -6.561) 12.200 4.020 ( -6.277 11.300 -3.335) 13.349 5.179 ( -6.670 -6.136 -1.519) 9.189 7.504 ( -8.080 -3.533 3.129) 9.357 9.829 ( 6.821 -0.349 0.186) 6.832 10.078 ( 6.605 -0.710 0.719) 6.682 25.068 ( -1.611 3.334 5.258) 6.431 26.146 ( 4.015 -5.806 -13.107) 14.886 36.696 ( 2.799 -0.374 -0.840) 2.946 ======================= Grid point 460 (96/208) ======================= q-point: (-0.43 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 984 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.424 ( -3.703 -9.757 5.920) 11.998 3.063 ( 3.434 -1.662 -1.958) 4.289 3.285 ( -9.462 1.510 0.085) 9.582 3.432 ( -9.073 -0.318 -6.428) 11.124 4.047 ( -4.104 10.216 -5.412) 12.268 4.967 ( -11.939 -4.493 1.800) 12.883 7.293 ( -12.415 -2.764 2.140) 12.898 9.965 ( 7.830 1.644 -0.185) 8.002 10.223 ( 10.655 -0.199 0.081) 10.657 25.059 ( -2.235 1.454 4.531) 5.258 26.119 ( 0.057 -7.162 -12.768) 14.639 36.740 ( 3.416 -1.321 3.100) 4.798 ======================= Grid point 461 (97/208) ======================= q-point: (-0.36 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.195 ( -10.514 -11.302 6.907) 16.911 2.862 ( -23.611 -12.641 0.321) 26.784 3.150 ( 4.939 0.006 -3.408) 6.000 3.452 ( -0.385 7.015 -3.123) 7.688 4.056 ( -5.708 7.924 -4.452) 10.733 4.701 ( -15.519 -1.831 4.590) 16.287 7.055 ( -13.565 -0.286 0.869) 13.596 10.111 ( 7.678 1.104 -0.493) 7.773 10.411 ( 10.943 0.168 -0.917) 10.983 25.023 ( -2.795 0.100 4.139) 4.996 26.006 ( -4.867 -7.540 -12.021) 15.001 36.790 ( 4.739 -2.087 8.742) 10.160 ======================= Grid point 469 (98/208) ======================= q-point: ( 0.21 0.21 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.255 ( -2.324 9.913 5.906) 11.771 3.019 ( -3.954 3.966 -2.342) 6.070 3.148 ( 0.084 15.504 -4.987) 16.286 3.556 ( 8.048 -1.500 -2.840) 8.665 4.185 ( 4.304 2.138 -4.409) 6.522 4.954 ( 9.246 8.442 2.714) 12.811 7.282 ( 7.442 9.637 2.393) 12.409 9.981 ( -4.421 -7.149 -0.297) 8.411 10.218 ( -5.654 -9.648 0.103) 11.183 25.067 ( 0.680 3.076 3.626) 4.804 25.996 ( -3.225 3.442 -11.881) 12.783 36.704 ( -3.358 -1.363 2.916) 4.652 ======================= Grid point 470 (99/208) ======================= q-point: ( 0.29 0.21 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.315 ( 0.198 6.291 4.984) 8.028 2.983 ( -0.995 -0.371 -0.478) 1.164 3.278 ( -1.633 11.484 -5.116) 12.677 3.684 ( 5.160 4.303 -5.263) 8.534 4.256 ( -0.430 5.919 -3.150) 6.719 5.146 ( 7.560 0.987 -1.124) 7.706 7.477 ( 6.314 5.716 3.635) 9.260 9.824 ( -4.773 -8.204 0.117) 9.492 10.062 ( -3.222 -6.107 0.946) 6.970 25.106 ( -0.482 4.392 3.762) 5.803 25.978 ( -0.071 -0.785 -10.520) 10.549 36.653 ( -1.607 -0.382 -1.539) 2.257 ======================= Grid point 471 (100/208) ======================= q-point: ( 0.36 0.21 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.383 ( 2.052 3.318 4.942) 6.297 2.978 ( 1.047 -1.363 1.719) 2.431 3.325 ( -2.166 5.932 -4.780) 7.920 3.793 ( 1.102 5.952 -7.566) 9.689 4.283 ( -5.359 9.311 -2.264) 10.979 5.222 ( 3.388 -4.111 -3.952) 6.633 7.589 ( 2.433 1.301 4.271) 5.085 9.697 ( -0.523 -6.690 0.477) 6.727 9.990 ( -0.445 -2.643 1.423) 3.034 25.134 ( -1.721 4.972 4.119) 6.682 25.984 ( 3.422 -3.775 -9.104) 10.432 36.641 ( 0.243 -0.057 -3.851) 3.859 ======================= Grid point 472 (101/208) ======================= q-point: (-0.57 0.21 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.433 ( 1.502 -0.590 5.182) 5.427 2.983 ( 1.631 -2.242 2.454) 3.703 3.342 ( -1.301 4.432 -4.756) 6.630 3.809 ( -4.941 2.296 -7.692) 9.426 4.258 ( -8.334 10.123 -2.782) 13.404 5.191 ( -1.309 -4.972 -4.083) 6.565 7.578 ( -3.525 -1.354 4.168) 5.624 9.697 ( 6.119 -2.913 0.475) 6.794 9.992 ( 2.717 -0.942 1.467) 3.228 25.141 ( -2.610 3.787 4.245) 6.258 26.013 ( 4.708 -5.077 -8.890) 11.269 36.655 ( 1.530 -0.407 -3.695) 4.020 ======================= Grid point 473 (102/208) ======================= q-point: (-0.50 0.21 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.401 ( -2.331 -5.180 5.634) 8.000 2.996 ( 2.324 -1.327 0.257) 2.688 3.358 ( -1.649 0.513 -4.031) 4.386 3.655 ( -12.903 -0.020 -6.030) 14.242 4.219 ( -6.110 7.249 -4.255) 10.392 5.094 ( -6.240 -1.428 -1.285) 6.529 7.458 ( -8.848 -0.821 3.451) 9.532 9.825 ( 9.616 -0.113 0.111) 9.618 10.065 ( 6.915 -0.509 1.026) 7.009 25.118 ( -3.036 1.340 3.966) 5.171 26.030 ( 2.779 -5.157 -10.114) 11.688 36.679 ( 2.192 -1.260 -1.258) 2.824 ======================= Grid point 484 (103/208) ======================= q-point: ( 0.29 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 984 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.405 ( -0.521 2.716 6.420) 6.991 2.960 ( -0.690 -1.184 1.999) 2.424 3.380 ( 0.064 1.152 -5.265) 5.390 3.823 ( 3.015 6.727 -6.643) 9.923 4.379 ( 4.295 6.165 -3.694) 8.373 5.147 ( 1.230 -0.409 -4.538) 4.720 7.567 ( 2.414 3.389 4.473) 6.109 9.667 ( -3.879 -6.691 0.519) 7.751 9.983 ( -1.495 -2.433 1.678) 3.312 25.180 ( 1.472 2.950 3.277) 4.648 25.944 ( -2.529 -2.221 -6.692) 7.491 36.645 ( -0.879 -0.497 -4.254) 4.372 ======================= Grid point 485 (104/208) ======================= q-point: ( 0.36 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.423 ( 0.126 0.764 7.072) 7.114 2.948 ( 0.566 -1.022 2.735) 2.974 3.386 ( -0.608 1.177 -5.881) 6.028 3.886 ( -1.147 2.528 -6.510) 7.077 4.451 ( -3.590 5.974 -3.593) 7.842 5.146 ( 1.133 -2.711 -6.130) 6.798 7.603 ( -0.302 0.309 4.856) 4.876 9.597 ( 1.669 -2.882 0.689) 3.401 9.959 ( 0.442 -0.723 1.931) 2.109 25.210 ( -1.301 2.343 2.880) 3.934 25.914 ( 1.811 -2.551 -4.979) 5.880 36.637 ( 0.279 -0.214 -5.284) 5.296 ======================= Grid point 633 (105/208) ======================= q-point: ( 0.00 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.915 ( 0.000 -0.000 27.114) 27.114 1.915 ( 0.000 0.000 27.114) 27.114 2.295 ( 0.000 0.000 31.726) 31.726 3.590 ( 0.000 0.000 -12.460) 12.460 3.590 ( 0.000 0.000 -12.460) 12.460 4.166 ( 0.000 0.000 -4.853) 4.853 6.354 ( 0.000 0.000 -3.601) 3.601 10.534 ( 0.000 0.000 0.457) 0.457 10.534 ( -0.000 0.000 0.457) 0.457 25.130 ( 0.000 0.000 11.705) 11.705 25.130 ( -0.000 -0.000 11.705) 11.705 38.370 ( 0.000 0.000 8.952) 8.952 ======================= Grid point 634 (106/208) ======================= q-point: ( 0.07 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.805 ( -1.546 -0.892 26.396) 26.456 1.875 ( -5.017 -2.896 29.593) 30.155 2.666 ( 24.625 14.217 23.282) 36.750 3.509 ( -2.476 -1.429 -14.022) 14.311 3.700 ( 5.100 2.944 -10.894) 12.384 4.112 ( -3.711 -2.142 -1.816) 4.654 6.386 ( 3.273 1.890 -3.118) 4.900 10.498 ( -2.949 -1.702 0.365) 3.424 10.580 ( 2.961 1.710 -1.112) 3.596 25.152 ( 0.268 0.155 10.507) 10.511 25.182 ( 5.244 3.028 7.935) 9.981 38.152 ( -17.337 -10.010 13.498) 24.145 ======================= Grid point 635 (107/208) ======================= q-point: ( 0.14 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.812 ( -0.233 -0.135 25.390) 25.391 1.838 ( 4.133 2.386 22.321) 22.826 3.131 ( 10.858 6.269 5.460) 13.675 3.515 ( 4.889 2.822 -8.620) 10.304 3.814 ( 4.879 2.817 -8.650) 10.323 4.096 ( 5.407 3.121 4.641) 7.779 6.516 ( 8.393 4.845 -2.303) 9.961 10.405 ( -5.223 -3.015 0.050) 6.031 10.628 ( 0.695 0.401 -2.560) 2.683 25.140 ( -1.333 -0.770 8.296) 8.437 25.316 ( 5.879 3.394 0.659) 6.820 37.703 ( -20.607 -11.897 17.488) 29.530 ======================= Grid point 636 (108/208) ======================= q-point: ( 0.21 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.860 ( 4.138 2.389 16.938) 17.599 1.971 ( 7.200 4.157 16.156) 18.170 3.148 ( -4.338 -2.505 -9.395) 10.647 3.642 ( 3.776 2.180 -2.360) 4.958 3.912 ( 3.686 2.128 -5.894) 7.270 4.422 ( 20.729 11.968 8.113) 25.273 6.755 ( 12.566 7.255 -1.222) 14.561 10.269 ( -6.691 -3.863 -0.271) 7.731 10.599 ( -3.270 -1.888 -2.369) 4.457 25.099 ( -2.088 -1.205 6.316) 6.761 25.430 ( 4.265 2.462 -5.784) 7.597 37.276 ( -16.876 -9.743 15.233) 24.734 ======================= Grid point 637 (109/208) ======================= q-point: ( 0.29 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.982 ( 6.380 3.683 8.734) 11.426 2.145 ( 8.017 4.629 9.544) 13.296 3.052 ( -3.138 -1.812 -8.580) 9.314 3.700 ( 1.810 1.045 -3.854) 4.384 3.974 ( 1.705 0.984 -2.907) 3.511 4.881 ( 18.289 10.559 4.995) 21.701 7.063 ( 14.354 8.287 0.148) 16.576 10.113 ( -6.906 -3.987 -0.379) 7.984 10.486 ( -6.528 -3.769 -1.514) 7.688 25.056 ( -1.451 -0.838 5.453) 5.704 25.517 ( 3.779 2.182 -10.901) 11.742 36.952 ( -11.917 -6.880 10.062) 17.047 ======================= Grid point 638 (110/208) ======================= q-point: ( 0.36 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.139 ( 7.526 4.345 3.218) 9.267 2.323 ( 7.703 4.447 3.466) 9.546 3.030 ( 1.299 0.750 -5.805) 5.996 3.723 ( 0.025 0.014 -5.326) 5.326 3.987 ( -0.613 -0.354 0.048) 0.709 5.207 ( 10.483 6.053 1.117) 12.157 7.378 ( 12.989 7.499 1.488) 15.073 9.969 ( -5.611 -3.239 -0.223) 6.482 10.320 ( -7.760 -4.480 -0.645) 8.983 25.041 ( 0.112 0.065 5.684) 5.685 25.609 ( 4.482 2.588 -14.698) 15.583 36.741 ( -6.806 -3.930 4.828) 9.223 ======================= Grid point 639 (111/208) ======================= q-point: ( 0.43 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.317 ( 8.248 4.762 0.244) 9.527 2.491 ( 7.252 4.187 -1.512) 8.510 3.102 ( 4.761 2.749 -3.194) 6.358 3.692 ( -2.950 -1.703 -6.971) 7.759 3.947 ( -2.884 -1.665 2.800) 4.351 5.354 ( 2.756 1.591 -1.381) 3.469 7.616 ( 7.489 4.324 2.479) 8.995 9.871 ( -2.989 -1.726 0.024) 3.451 10.163 ( -5.567 -3.214 -0.041) 6.428 25.060 ( 1.466 0.847 6.224) 6.450 25.718 ( 5.018 2.897 -17.260) 18.207 36.644 ( -1.838 -1.061 0.937) 2.319 ======================= Grid point 640 (112/208) ======================= q-point: (-0.50 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.503 ( 8.095 4.674 -1.495) 9.466 2.651 ( 7.044 4.067 -4.953) 9.523 3.215 ( 4.206 2.428 -0.705) 4.907 3.593 ( -5.265 -3.040 -9.486) 11.267 3.858 ( -5.035 -2.907 5.202) 7.801 5.345 ( -3.178 -1.835 -1.593) 4.000 7.686 ( -1.609 -0.929 3.036) 3.559 9.840 ( 0.341 0.197 0.103) 0.407 10.097 ( 0.110 0.064 0.182) 0.222 25.098 ( 1.661 0.959 6.238) 6.527 25.824 ( 4.181 2.414 -18.730) 19.342 36.653 ( 2.416 1.395 -0.801) 2.902 ======================= Grid point 642 (113/208) ======================= q-point: (-0.43 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.671 ( 6.417 3.705 -2.064) 7.692 2.806 ( 6.562 3.789 -6.488) 9.976 3.199 ( -7.075 -4.085 -1.989) 8.409 3.532 ( 1.335 0.771 -9.423) 9.549 3.721 ( -7.088 -4.092 6.940) 10.731 5.223 ( -7.519 -4.341 0.480) 8.695 7.549 ( -10.011 -5.780 3.078) 11.963 9.885 ( 3.575 2.064 -0.098) 4.129 10.166 ( 5.613 3.241 0.026) 6.481 25.125 ( 0.633 0.365 5.559) 5.607 25.893 ( 1.736 1.003 -18.969) 19.074 36.744 ( 5.530 3.193 0.047) 6.386 ======================= Grid point 643 (114/208) ======================= q-point: (-0.36 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.718 ( -6.371 -3.679 0.266) 7.362 2.935 ( 4.494 2.595 -5.019) 7.219 3.022 ( -3.196 -1.845 -6.809) 7.744 3.544 ( -8.310 -4.798 6.659) 11.680 3.595 ( 2.780 1.605 -6.854) 7.568 5.011 ( -11.228 -6.482 3.690) 13.479 7.271 ( -13.954 -8.056 2.472) 16.301 9.995 ( 5.958 3.440 -0.439) 6.894 10.323 ( 7.620 4.399 -0.493) 8.812 25.123 ( -0.771 -0.445 4.841) 4.922 25.895 ( -1.636 -0.945 -17.488) 17.590 36.895 ( 7.811 4.510 3.440) 9.653 ======================= Grid point 644 (115/208) ======================= q-point: (-0.29 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.401 ( -17.961 -10.370 1.596) 20.801 2.968 ( -2.919 -1.685 4.808) 5.872 3.068 ( 3.558 2.054 -3.605) 5.466 3.383 ( -4.619 -2.667 -1.328) 5.497 3.634 ( 0.806 0.465 -5.955) 6.027 4.723 ( -14.098 -8.139 5.767) 17.270 6.954 ( -13.589 -7.846 1.221) 15.739 10.143 ( 6.974 4.027 -0.646) 8.079 10.484 ( 6.334 3.657 -1.321) 7.432 25.096 ( -1.440 -0.831 5.037) 5.304 25.820 ( -5.020 -2.898 -13.861) 15.024 37.098 ( 10.328 5.963 8.728) 14.778 ======================= Grid point 645 (116/208) ======================= q-point: (-0.21 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.994 ( -16.979 -9.803 8.217) 21.258 2.785 ( -12.174 -7.029 16.991) 22.052 3.086 ( -3.398 -1.962 3.966) 5.579 3.361 ( 1.635 0.944 -11.185) 11.344 3.655 ( 1.824 1.053 -5.813) 6.183 4.402 ( -13.630 -7.869 4.222) 16.295 6.678 ( -10.655 -6.151 -0.403) 12.310 10.297 ( 6.512 3.760 -0.539) 7.538 10.593 ( 3.053 1.763 -2.208) 4.160 25.068 ( -0.845 -0.488 6.609) 6.680 25.673 ( -7.894 -4.557 -8.163) 12.236 37.370 ( 14.171 8.182 14.349) 21.764 ======================= Grid point 646 (117/208) ======================= q-point: (-0.14 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.695 ( -8.184 -4.725 19.593) 21.753 2.475 ( -14.562 -8.407 21.903) 27.613 2.889 ( -13.531 -7.812 15.562) 22.052 3.418 ( 3.116 1.799 -13.271) 13.750 3.717 ( 2.395 1.383 -8.220) 8.672 4.157 ( -6.967 -4.023 0.548) 8.064 6.483 ( -6.629 -3.827 -1.936) 7.896 10.427 ( 4.848 2.799 -0.166) 5.601 10.617 ( -0.822 -0.475 -2.453) 2.630 25.064 ( 0.557 0.321 9.049) 9.072 25.471 ( -9.831 -5.676 -0.842) 11.383 37.740 ( 18.505 10.684 17.119) 27.379 ======================= Grid point 647 (118/208) ======================= q-point: (-0.07 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.677 ( 6.741 3.892 28.138) 29.195 2.159 ( -12.995 -7.503 25.146) 29.283 2.540 ( -15.783 -9.112 25.556) 31.388 3.496 ( 3.814 2.202 -13.298) 14.008 3.697 ( -4.013 -2.317 -11.419) 12.323 4.120 ( 2.489 1.437 -2.321) 3.694 6.380 ( -2.617 -1.511 -3.061) 4.301 10.510 ( 2.439 1.408 0.245) 2.828 10.570 ( -2.719 -1.570 -1.028) 3.304 25.091 ( 1.662 0.960 11.128) 11.293 25.254 ( -8.635 -4.985 7.221) 12.311 38.158 ( 16.619 9.595 13.439) 23.427 ======================= Grid point 649 (119/208) ======================= q-point: ( 0.07 0.07 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.677 ( 3.991 0.356 23.810) 24.145 2.135 ( -13.516 17.425 24.526) 32.982 2.956 ( 19.056 13.649 15.633) 28.175 3.456 ( 0.866 -3.493 -13.306) 13.784 3.763 ( 4.048 1.722 -9.031) 10.045 4.099 ( -0.500 3.370 1.155) 3.597 6.458 ( 4.480 5.701 -2.407) 7.640 10.445 ( -3.266 -3.873 0.043) 5.066 10.614 ( 1.310 1.250 -2.303) 2.929 25.097 ( 2.177 -2.395 9.148) 9.704 25.356 ( -0.133 10.745 2.133) 10.955 37.841 ( -12.521 -19.389 16.942) 28.631 ======================= Grid point 650 (120/208) ======================= q-point: ( 0.14 0.07 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.795 ( 5.252 6.232 16.337) 18.257 2.124 ( -8.050 18.217 20.198) 28.365 3.176 ( -0.861 -1.163 -5.866) 6.042 3.524 ( 8.972 -1.939 -3.152) 9.705 3.876 ( 5.672 3.201 -6.564) 9.246 4.257 ( 11.528 12.922 6.881) 18.634 6.644 ( 9.325 8.287 -1.489) 12.564 10.331 ( -5.268 -4.542 -0.248) 6.960 10.613 ( -1.181 -2.252 -2.515) 3.577 25.098 ( 0.331 -1.970 6.713) 7.004 25.449 ( -0.076 8.405 -3.726) 9.195 37.433 ( -14.866 -14.505 16.393) 26.460 ======================= Grid point 651 (121/208) ======================= q-point: ( 0.21 0.07 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.950 ( 4.228 8.398 9.639) 13.465 2.214 ( -2.526 17.911 13.097) 22.332 3.085 ( -3.943 -3.757 -9.375) 10.842 3.625 ( 5.869 -2.715 -2.831) 7.059 3.976 ( 2.012 3.734 -4.891) 6.474 4.668 ( 18.754 12.281 6.807) 23.428 6.920 ( 12.563 9.480 -0.270) 15.741 10.186 ( -6.418 -4.561 -0.426) 7.886 10.529 ( -4.145 -5.377 -1.810) 7.026 25.077 ( -1.188 -0.423 5.191) 5.341 25.519 ( 0.403 5.947 -8.684) 10.533 37.081 ( -12.584 -9.821 12.005) 19.973 ======================= Grid point 652 (122/208) ======================= q-point: ( 0.29 0.07 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.097 ( 4.049 7.801 5.484) 10.360 2.368 ( -0.062 17.178 5.362) 17.996 3.019 ( -0.299 -1.390 -7.037) 7.180 3.678 ( 3.447 -2.673 -3.909) 5.857 4.021 ( -0.744 3.418 -2.392) 4.238 5.050 ( 14.668 6.433 2.874) 16.273 7.233 ( 13.248 8.901 1.072) 15.997 10.035 ( -6.221 -4.009 -0.337) 7.409 10.379 ( -5.989 -7.165 -0.891) 9.380 25.060 ( -1.151 1.382 4.969) 5.285 25.588 ( 1.861 4.634 -12.439) 13.404 36.823 ( -8.626 -6.203 6.639) 12.528 ======================= Grid point 653 (123/208) ======================= q-point: ( 0.36 0.07 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.245 ( 5.393 6.187 3.044) 8.754 2.534 ( 0.446 15.967 -0.668) 15.988 3.051 ( 3.713 1.536 -4.272) 5.865 3.683 ( 0.485 -3.583 -5.045) 6.207 4.018 ( -3.481 3.328 0.037) 4.816 5.274 ( 7.767 0.761 -0.604) 7.827 7.514 ( 10.418 6.261 2.206) 12.353 9.908 ( -4.371 -3.250 -0.055) 5.447 10.209 ( -5.436 -6.630 -0.124) 8.575 25.068 ( -0.235 2.728 5.555) 6.193 25.676 ( 3.541 3.896 -15.029) 15.925 36.671 ( -3.892 -3.299 2.052) 5.499 ======================= Grid point 654 (124/208) ======================= q-point: ( 0.43 0.07 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.397 ( 6.700 3.902 1.068) 7.827 2.696 ( 1.038 14.814 -4.240) 15.444 3.152 ( 5.223 2.167 -1.634) 5.886 3.622 ( -2.813 -4.440 -7.076) 8.814 3.967 ( -6.435 3.411 2.212) 7.611 5.336 ( 1.379 -3.289 -2.139) 4.159 7.675 ( 3.296 1.638 2.952) 4.718 9.834 ( -0.908 -2.298 0.165) 2.477 10.094 ( -1.652 -3.476 0.302) 3.861 25.100 ( 0.385 3.058 6.008) 6.752 25.776 ( 4.183 2.807 -16.701) 17.444 36.625 ( 0.849 -1.019 -0.761) 1.529 ======================= Grid point 655 (125/208) ======================= q-point: (-0.50 0.07 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.540 ( 7.228 0.728 -0.876) 7.317 2.858 ( 1.509 13.823 -5.633) 15.003 3.217 ( 0.440 -2.675 0.645) 2.786 3.528 ( -2.819 -2.402 -9.713) 10.395 3.870 ( -8.956 3.806 3.804) 10.449 5.271 ( -3.619 -5.461 -1.214) 6.663 7.643 ( -5.988 -3.258 3.241) 7.548 9.840 ( 3.046 -0.252 0.110) 3.059 10.097 ( 4.026 -0.099 0.327) 4.041 25.131 ( 0.036 2.275 5.731) 6.166 25.859 ( 3.117 0.904 -17.555) 17.853 36.673 ( 4.814 0.497 -1.179) 4.982 ======================= Grid point 656 (126/208) ======================= q-point: (-0.43 0.07 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.636 ( 4.897 -4.559 -0.812) 6.740 3.006 ( 1.319 10.287 -5.335) 11.663 3.097 ( -8.223 -2.668 -4.037) 9.541 3.475 ( -1.339 -6.348 -3.288) 7.273 3.772 ( -7.853 7.828 1.071) 11.139 5.116 ( -7.983 -6.148 1.641) 10.209 7.433 ( -12.727 -5.706 2.946) 14.255 9.924 ( 5.653 1.976 -0.209) 5.992 10.213 ( 8.306 1.476 -0.024) 8.436 25.139 ( -0.989 0.887 4.953) 5.128 25.889 ( 0.642 -1.582 -17.235) 17.319 36.789 ( 7.775 1.265 0.998) 7.940 ======================= Grid point 657 (127/208) ======================= q-point: (-0.36 0.07 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.526 ( -9.051 -11.994 1.641) 15.115 2.977 ( -1.791 -0.997 -6.025) 6.364 3.117 ( -2.182 8.757 -1.337) 9.124 3.339 ( -1.898 -10.303 0.658) 10.497 3.761 ( -5.256 10.198 -4.062) 12.171 4.883 ( -12.477 -5.983 4.784) 14.641 7.137 ( -15.129 -5.222 1.984) 16.127 10.058 ( 7.046 2.931 -0.551) 7.651 10.380 ( 8.959 1.578 -0.729) 9.126 25.118 ( -1.753 -0.223 4.534) 4.866 25.847 ( -2.383 -4.009 -15.133) 15.836 36.956 ( 10.401 1.621 5.433) 11.846 ======================= Grid point 658 (128/208) ======================= q-point: (-0.29 0.07 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.183 ( -16.106 -10.727 4.571) 19.884 2.833 ( -9.387 -12.542 11.098) 19.198 3.140 ( 1.813 0.855 -2.484) 3.192 3.316 ( 1.558 2.615 -6.734) 7.390 3.765 ( -5.758 9.458 -5.185) 12.227 4.586 ( -15.698 -5.415 5.971) 17.646 6.845 ( -14.135 -3.111 0.493) 14.481 10.209 ( 7.393 2.459 -0.638) 7.817 10.526 ( 6.508 0.936 -1.661) 6.782 25.085 ( -1.487 -0.290 5.259) 5.472 25.734 ( -5.269 -5.760 -10.951) 13.448 37.177 ( 13.938 1.938 11.119) 17.934 ======================= Grid point 659 (129/208) ======================= q-point: (-0.21 0.07 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.837 ( -13.644 -5.612 13.012) 19.672 2.495 ( -10.331 -19.779 19.377) 29.553 3.137 ( -7.303 4.280 3.726) 9.249 3.382 ( 2.232 3.827 -9.768) 10.726 3.763 ( -3.724 7.327 -5.799) 10.059 4.280 ( -13.508 -4.512 3.779) 14.734 6.611 ( -11.163 -0.748 -1.129) 11.244 10.346 ( 6.656 0.965 -0.388) 6.737 10.608 ( 2.344 0.268 -2.437) 3.392 25.072 ( -0.270 0.927 7.119) 7.184 25.562 ( -7.799 -6.440 -4.978) 11.273 37.472 ( 19.038 1.812 16.020) 24.947 ======================= Grid point 664 (130/208) ======================= q-point: ( 0.14 0.14 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.014 ( 1.363 14.633 7.718) 16.600 2.516 ( -8.361 21.397 14.115) 26.962 3.114 ( -4.423 -4.381 -8.721) 10.715 3.466 ( 8.697 -3.584 -2.758) 9.803 3.927 ( 7.939 1.910 -5.675) 9.944 4.542 ( 10.776 14.959 7.008) 19.724 6.836 ( 9.007 11.340 -0.089) 14.482 10.228 ( -4.256 -6.027 -0.548) 7.399 10.534 ( -3.233 -5.806 -1.819) 6.889 25.083 ( 0.249 0.487 5.058) 5.088 25.611 ( -2.592 7.906 -8.493) 11.890 37.169 ( -10.214 -12.292 12.290) 20.161 ======================= Grid point 665 (131/208) ======================= q-point: ( 0.21 0.14 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.155 ( 0.351 11.592 5.529) 12.847 2.623 ( -5.331 22.907 6.641) 24.439 3.013 ( -1.874 -3.187 -7.870) 8.695 3.562 ( 6.655 -3.538 -3.003) 8.113 4.041 ( 3.072 2.868 -4.716) 6.317 4.875 ( 13.346 8.634 4.637) 16.558 7.119 ( 11.156 10.826 1.095) 15.584 10.090 ( -5.297 -5.317 -0.490) 7.521 10.392 ( -4.997 -8.403 -0.893) 9.817 25.092 ( -0.474 1.975 4.053) 4.533 25.641 ( -1.683 6.131 -10.794) 12.527 36.904 ( -9.031 -8.240 7.257) 14.216 ======================= Grid point 666 (132/208) ======================= q-point: ( 0.29 0.14 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.265 ( 1.161 8.936 4.844) 10.231 2.754 ( -4.526 19.968 0.229) 20.476 3.010 ( 2.595 1.373 -5.204) 5.975 3.616 ( 3.475 -3.327 -3.586) 6.000 4.096 ( -0.536 4.208 -2.827) 5.098 5.125 ( 10.141 1.359 0.522) 10.245 7.403 ( 10.671 8.343 2.209) 13.724 9.951 ( -5.165 -5.009 -0.191) 7.197 10.221 ( -4.929 -8.409 0.021) 9.747 25.110 ( -0.608 3.535 4.220) 5.539 25.683 ( 0.505 4.741 -11.986) 12.899 36.712 ( -5.793 -5.199 2.442) 8.158 ======================= Grid point 667 (133/208) ======================= q-point: ( 0.36 0.14 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.374 ( 2.558 6.879 4.259) 8.486 2.861 ( -2.117 14.447 -2.781) 14.864 3.103 ( 3.606 4.710 -3.061) 6.675 3.613 ( -0.243 -2.659 -5.367) 5.995 4.106 ( -4.027 5.600 -0.965) 6.965 5.241 ( 5.224 -3.985 -2.440) 7.009 7.616 ( 6.607 4.149 3.049) 8.376 9.828 ( -2.834 -5.326 0.172) 6.036 10.087 ( -2.574 -5.122 0.659) 5.770 25.139 ( -0.515 4.240 4.860) 6.469 25.748 ( 2.419 3.253 -12.640) 13.274 36.611 ( -1.502 -2.908 -1.091) 3.450 ======================= Grid point 668 (134/208) ======================= q-point: ( 0.43 0.14 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.477 ( 3.069 4.110 2.795) 5.841 2.971 ( 0.566 10.486 -3.089) 10.946 3.183 ( 1.323 1.522 -0.710) 2.137 3.569 ( -2.981 0.197 -8.817) 9.310 4.066 ( -7.692 6.463 0.502) 10.059 5.236 ( 0.733 -6.538 -3.034) 7.245 7.683 ( -1.052 -0.572 3.506) 3.705 9.775 ( 2.232 -3.654 0.321) 4.294 10.042 ( 1.226 -1.677 0.877) 2.255 25.168 ( -0.820 3.630 5.129) 6.337 25.817 ( 2.799 1.194 -13.306) 13.650 36.602 ( 2.780 -1.401 -2.579) 4.043 ======================= Grid point 670 (135/208) ======================= q-point: (-0.50 0.14 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.546 ( 2.419 -0.378 1.464) 2.853 3.043 ( -0.406 -0.250 -1.987) 2.043 3.197 ( -0.937 5.746 -1.717) 6.070 3.507 ( -5.849 -0.296 -8.751) 10.530 3.989 ( -8.683 7.822 0.188) 11.688 5.151 ( -3.199 -6.162 -1.128) 7.034 7.575 ( -8.954 -3.290 3.438) 10.140 9.833 ( 6.417 -0.400 0.111) 6.430 10.093 ( 5.848 -0.260 0.688) 5.894 25.176 ( -1.634 2.008 4.726) 5.389 25.854 ( 1.453 -1.415 -13.927) 14.074 36.670 ( 6.288 -0.772 -1.610) 6.536 ======================= Grid point 671 (136/208) ======================= q-point: (-0.43 0.14 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.516 ( -2.776 -7.422 2.500) 8.309 2.987 ( -1.258 -2.359 -5.307) 5.942 3.264 ( -2.906 2.517 -1.440) 4.106 3.335 ( -8.369 -1.044 -3.229) 9.031 3.951 ( -5.834 9.300 -3.090) 11.405 5.011 ( -7.822 -3.758 2.176) 8.947 7.346 ( -13.775 -2.809 2.745) 14.324 9.960 ( 7.419 1.495 -0.306) 7.574 10.226 ( 9.531 -0.050 0.107) 9.532 25.152 ( -2.333 0.275 4.102) 4.727 25.833 ( -0.906 -4.015 -13.780) 14.382 36.792 ( 9.055 -0.895 1.727) 9.262 ======================= Grid point 672 (137/208) ======================= q-point: (-0.36 0.14 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.307 ( -10.653 -9.904 3.958) 15.075 2.913 ( -12.364 -9.559 2.577) 15.839 3.050 ( 2.032 -6.573 -4.003) 7.960 3.389 ( -0.631 9.850 -3.481) 10.466 3.949 ( -5.071 8.078 -5.105) 10.819 4.809 ( -13.546 -0.769 5.272) 14.556 7.080 ( -15.267 -0.440 1.478) 15.345 10.100 ( 7.501 1.037 -0.588) 7.595 10.393 ( 9.631 0.073 -0.813) 9.666 25.111 ( -2.067 -0.568 4.065) 4.596 25.747 ( -3.387 -5.834 -12.046) 13.806 36.957 ( 11.913 -1.503 6.777) 13.788 ======================= Grid point 680 (138/208) ======================= q-point: ( 0.21 0.21 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.370 ( -2.424 9.720 4.552) 11.003 2.964 ( -1.731 0.376 -4.169) 4.530 3.064 ( -3.252 18.609 -0.985) 18.917 3.495 ( 7.508 -2.875 -3.339) 8.705 4.089 ( 5.737 2.171 -4.369) 7.531 5.002 ( 6.578 4.631 1.832) 8.250 7.334 ( 8.198 10.944 2.450) 13.891 9.974 ( -4.196 -6.820 -0.343) 8.014 10.221 ( -5.081 -8.460 0.187) 9.870 25.145 ( 0.483 3.095 3.554) 4.738 25.747 ( -2.369 4.529 -11.264) 12.369 36.759 ( -6.444 -6.615 2.253) 9.506 ======================= Grid point 681 (139/208) ======================= q-point: ( 0.29 0.21 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.431 ( -0.306 7.723 5.614) 9.552 2.962 ( 0.006 2.427 -1.479) 2.842 3.177 ( -1.771 11.940 -3.946) 12.699 3.578 ( 3.417 0.968 -4.907) 6.057 4.187 ( 1.537 5.335 -3.173) 6.395 5.111 ( 5.055 -2.445 -2.033) 5.972 7.551 ( 6.794 6.760 3.281) 10.130 9.826 ( -4.428 -7.770 0.078) 8.943 10.083 ( -2.979 -5.107 1.020) 6.000 25.185 ( 0.158 3.888 3.590) 5.294 25.762 ( -0.275 3.180 -9.544) 10.063 36.620 ( -3.637 -4.191 -1.541) 5.759 ======================= Grid point 682 (140/208) ======================= q-point: ( 0.36 0.21 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.502 ( 0.421 5.911 6.066) 8.480 3.002 ( 1.879 1.686 0.550) 2.584 3.227 ( -1.555 4.645 -4.207) 6.457 3.629 ( -0.891 4.972 -7.753) 9.253 4.236 ( -3.643 7.649 -2.081) 8.724 5.133 ( 3.107 -6.590 -4.327) 8.473 7.676 ( 2.387 2.087 3.850) 4.987 9.707 ( -0.448 -6.381 0.441) 6.412 10.021 ( -0.569 -1.883 1.434) 2.435 25.220 ( -0.663 3.679 3.797) 5.328 25.795 ( 1.240 1.481 -8.435) 8.653 36.558 ( 0.094 -2.389 -3.796) 4.486 ======================= Grid point 683 (141/208) ======================= q-point: (-0.57 0.21 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.544 ( -0.612 2.267 5.195) 5.701 3.028 ( 0.424 -2.150 1.499) 2.656 3.245 ( 0.194 3.339 -4.008) 5.220 3.630 ( -5.219 4.320 -9.078) 11.328 4.208 ( -8.052 7.472 -1.840) 11.138 5.105 ( 1.335 -5.946 -3.919) 7.245 7.665 ( -4.183 -0.918 3.955) 5.830 9.707 ( 5.798 -2.821 0.432) 6.463 10.023 ( 2.182 -0.460 1.432) 2.650 25.228 ( -1.860 2.276 3.844) 4.839 25.821 ( 1.068 -0.613 -8.838) 8.923 36.573 ( 3.664 -1.448 -3.923) 5.560 ======================= Grid point 684 (142/208) ======================= q-point: (-0.50 0.21 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.511 ( -3.122 -3.376 4.501) 6.435 2.986 ( -1.452 -2.336 -1.558) 3.161 3.281 ( -0.587 -0.961 -2.482) 2.726 3.523 ( -9.501 2.437 -6.706) 11.882 4.138 ( -7.275 6.183 -3.075) 10.030 5.067 ( -1.816 -1.500 -1.334) 2.707 7.532 ( -9.997 -0.711 3.465) 10.604 9.827 ( 9.047 -0.166 0.057) 9.049 10.087 ( 5.979 -0.318 1.028) 6.076 25.200 ( -2.883 0.327 3.647) 4.661 25.810 ( -0.594 -2.763 -10.238) 10.621 36.646 ( 6.526 -1.464 -1.772) 6.919 ======================= Grid point 695 (143/208) ======================= q-point: ( 0.29 0.29 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.551 ( 0.593 4.226 7.152) 8.328 2.992 ( -0.036 1.045 0.850) 1.347 3.273 ( -0.764 -0.248 -4.478) 4.550 3.673 ( 3.020 6.067 -7.536) 10.135 4.304 ( 4.566 6.109 -3.247) 8.289 5.050 ( -0.570 -3.221 -4.513) 5.573 7.659 ( 2.811 4.081 4.076) 6.416 9.678 ( -3.666 -6.331 0.476) 7.331 10.019 ( -1.214 -1.909 1.660) 2.806 25.249 ( 1.009 2.353 3.056) 3.987 25.803 ( -0.511 1.051 -6.429) 6.534 36.552 ( -2.149 -2.670 -4.350) 5.538 ======================= Grid point 696 (144/208) ======================= q-point: ( 0.36 0.29 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.587 ( -0.867 2.351 8.249) 8.621 3.000 ( 0.673 -0.804 2.124) 2.368 3.261 ( -0.172 0.277 -5.687) 5.696 3.733 ( -1.718 3.410 -7.864) 8.742 4.378 ( -3.299 5.322 -3.157) 7.013 5.016 ( 1.960 -4.067 -5.878) 7.412 7.702 ( -0.500 0.654 4.362) 4.439 9.612 ( 1.596 -2.758 0.643) 3.251 10.000 ( 0.285 -0.442 1.888) 1.960 25.271 ( -0.714 1.394 2.768) 3.180 25.808 ( 0.246 0.085 -4.867) 4.874 36.523 ( 0.784 -1.081 -5.334) 5.499 ======================= Grid point 844 (145/208) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.445 ( 0.000 0.000 23.719) 23.719 2.445 ( 0.000 0.000 23.719) 23.719 2.876 ( 0.000 0.000 22.954) 22.954 3.290 ( -0.000 -0.000 -16.338) 16.338 3.290 ( 0.000 0.000 -16.338) 16.338 4.026 ( 0.000 -0.000 -8.076) 8.076 6.288 ( 0.000 0.000 -2.405) 2.405 10.542 ( 0.000 0.000 0.279) 0.279 10.542 ( 0.000 -0.000 0.279) 0.279 25.333 ( 0.000 0.000 7.185) 7.185 25.333 ( 0.000 0.000 7.185) 7.185 38.525 ( 0.000 -0.000 5.510) 5.510 ======================= Grid point 845 (146/208) ======================= q-point: ( 0.07 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 532 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.328 ( -3.102 -1.791 23.721) 23.989 2.458 ( -4.295 -2.480 25.952) 26.422 3.059 ( 8.428 4.866 8.722) 13.069 3.197 ( 2.208 1.275 -10.908) 11.202 3.431 ( 6.856 3.959 -14.929) 16.898 4.041 ( 1.989 1.149 -4.522) 5.072 6.329 ( 3.901 2.252 -2.074) 4.959 10.505 ( -3.069 -1.772 0.346) 3.560 10.565 ( 1.481 0.855 -0.455) 1.770 25.328 ( -1.396 -0.806 5.859) 6.077 25.338 ( 1.056 0.610 6.254) 6.372 38.365 ( -13.453 -7.767 6.964) 17.024 ======================= Grid point 846 (147/208) ======================= q-point: ( 0.14 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 534 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.299 ( 0.217 0.125 21.513) 21.514 2.343 ( -5.062 -2.923 24.477) 25.165 3.010 ( -5.055 -2.919 -14.288) 15.435 3.458 ( 10.464 6.041 0.993) 12.123 3.592 ( 7.311 4.221 -12.598) 15.165 4.183 ( 12.205 7.047 3.262) 14.466 6.474 ( 8.999 5.195 -1.657) 10.522 10.408 ( -5.457 -3.151 0.260) 6.306 10.588 ( 0.189 0.109 -1.280) 1.298 25.276 ( -3.026 -1.747 4.370) 5.595 25.363 ( 0.816 0.471 3.133) 3.272 37.977 ( -19.715 -11.382 8.918) 24.449 ======================= Grid point 847 (148/208) ======================= q-point: ( 0.21 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 532 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.250 ( -2.912 -1.681 19.099) 19.393 2.326 ( 1.964 1.134 17.450) 17.597 2.908 ( -3.554 -2.052 -12.463) 13.122 3.591 ( 2.737 1.580 -2.504) 4.032 3.750 ( 6.523 3.766 -9.606) 12.206 4.558 ( 18.794 10.851 4.344) 22.132 6.728 ( 13.342 7.703 -1.351) 15.465 10.267 ( -6.859 -3.960 0.129) 7.921 10.560 ( -2.842 -1.641 -1.319) 3.537 25.205 ( -2.940 -1.697 3.589) 4.940 25.369 ( -0.102 -0.059 -0.201) 0.233 37.528 ( -19.337 -11.164 8.799) 24.000 ======================= Grid point 848 (149/208) ======================= q-point: ( 0.29 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 534 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.220 ( 0.310 0.179 13.225) 13.230 2.378 ( 2.454 1.417 12.332) 12.654 2.866 ( 0.068 0.039 -8.520) 8.521 3.626 ( 0.716 0.413 -3.260) 3.363 3.877 ( 4.641 2.680 -6.342) 8.303 4.947 ( 14.788 8.538 1.260) 17.122 7.056 ( 15.334 8.853 -0.861) 17.727 10.110 ( -6.889 -3.977 0.076) 7.955 10.461 ( -5.826 -3.364 -0.848) 6.781 25.155 ( -1.326 -0.766 3.743) 4.044 25.368 ( 0.197 0.114 -3.194) 3.202 37.131 ( -15.618 -9.017 6.899) 19.309 ======================= Grid point 849 (150/208) ======================= q-point: ( 0.36 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 532 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.263 ( 3.327 1.921 8.337) 9.179 2.433 ( 2.484 1.434 6.873) 7.447 2.916 ( 4.326 2.498 -4.682) 6.847 3.622 ( -1.301 -0.751 -4.369) 4.620 3.955 ( 2.224 1.284 -3.087) 4.015 5.204 ( 7.973 4.603 -1.306) 9.298 7.393 ( 13.979 8.071 -0.094) 16.141 9.968 ( -5.461 -3.153 0.122) 6.307 10.310 ( -7.163 -4.136 -0.305) 8.277 25.148 ( 0.605 0.349 4.302) 4.359 25.387 ( 1.552 0.896 -6.045) 6.305 36.837 ( -10.371 -5.988 4.208) 12.693 ======================= Grid point 850 (151/208) ======================= q-point: ( 0.43 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 534 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.358 ( 4.901 2.830 3.607) 6.712 2.492 ( 2.909 1.679 1.662) 3.747 3.051 ( 7.294 4.211 -1.353) 8.531 3.558 ( -4.616 -2.665 -5.837) 7.905 3.977 ( -0.255 -0.147 0.019) 0.295 5.314 ( 2.108 1.217 -2.214) 3.290 7.653 ( 8.353 4.823 0.879) 9.685 9.873 ( -2.899 -1.674 0.163) 3.351 10.163 ( -5.263 -3.039 0.051) 6.078 25.175 ( 1.537 0.887 4.465) 4.804 25.435 ( 2.647 1.528 -8.945) 9.453 36.670 ( -4.412 -2.547 1.480) 5.305 ======================= Grid point 851 (152/208) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 532 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.473 ( 5.200 3.002 -1.257) 6.135 2.569 ( 3.959 2.286 -2.791) 5.356 3.217 ( 6.140 3.545 1.086) 7.172 3.416 ( -7.161 -4.134 -7.244) 10.993 3.944 ( -2.695 -1.556 2.918) 4.267 5.314 ( -1.819 -1.050 -1.230) 2.434 7.740 ( -1.011 -0.584 1.894) 2.225 9.842 ( 0.216 0.125 0.060) 0.256 10.101 ( 0.094 0.054 0.116) 0.158 25.206 ( 1.020 0.589 3.838) 4.015 25.497 ( 2.588 1.494 -11.666) 12.042 36.638 ( 1.517 0.876 -0.537) 1.832 ======================= Grid point 853 (153/208) ======================= q-point: (-0.43 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 534 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.589 ( 5.006 2.890 -5.579) 8.034 2.670 ( 4.902 2.830 -6.226) 8.414 3.131 ( -11.510 -6.645 -4.270) 13.960 3.419 ( 5.266 3.041 -1.152) 6.189 3.855 ( -5.213 -3.010 5.618) 8.234 5.239 ( -4.851 -2.801 1.097) 5.707 7.611 ( -9.935 -5.736 2.600) 11.763 9.882 ( 3.269 1.888 -0.213) 3.781 10.166 ( 5.336 3.081 -0.045) 6.161 25.215 ( -0.248 -0.143 2.790) 2.804 25.544 ( 1.534 0.885 -13.457) 13.573 36.733 ( 6.725 3.883 -1.092) 7.842 ======================= Grid point 854 (154/208) ======================= q-point: (-0.36 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 532 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.664 ( -1.610 -0.929 -6.367) 6.633 2.782 ( 4.931 2.847 -8.664) 10.367 2.881 ( -6.604 -3.813 -4.899) 9.064 3.516 ( 2.986 1.724 -0.733) 3.525 3.709 ( -7.825 -4.518 8.102) 12.136 5.090 ( -8.594 -4.962 3.678) 10.584 7.326 ( -14.562 -8.407 2.655) 17.023 9.984 ( 5.677 3.277 -0.529) 6.576 10.313 ( 7.097 4.098 -0.371) 8.204 25.199 ( -1.012 -0.584 2.184) 2.477 25.564 ( 0.205 0.118 -13.392) 13.394 36.934 ( 10.990 6.345 0.238) 12.693 ======================= Grid point 855 (155/208) ======================= q-point: (-0.29 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 534 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.453 ( -12.071 -6.969 3.228) 14.307 2.885 ( 4.063 2.346 -9.911) 10.965 2.925 ( 5.933 3.426 -9.972) 12.099 3.505 ( -10.185 -5.880 10.006) 15.441 3.550 ( 0.178 0.103 -1.320) 1.336 4.846 ( -13.069 -7.545 5.436) 16.040 6.989 ( -14.820 -8.556 1.931) 17.221 10.129 ( 6.925 3.998 -0.695) 8.026 10.462 ( 5.687 3.283 -0.815) 6.617 25.180 ( -0.454 -0.262 2.725) 2.775 25.555 ( -0.969 -0.560 -10.958) 11.015 37.222 ( 14.612 8.436 3.145) 17.163 ======================= Grid point 856 (156/208) ======================= q-point: (-0.21 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 532 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.223 ( -7.535 -4.350 12.967) 15.616 2.958 ( 2.037 1.176 -7.101) 7.481 3.059 ( 5.047 2.914 -8.401) 10.225 3.262 ( -10.703 -6.179 8.385) 14.935 3.532 ( -1.653 -0.954 -2.991) 3.548 4.517 ( -15.482 -8.938 5.421) 18.681 6.681 ( -12.146 -7.013 0.617) 14.039 10.285 ( 6.742 3.892 -0.606) 7.808 10.557 ( 2.660 1.535 -1.159) 3.283 25.186 ( 1.138 0.657 4.374) 4.567 25.520 ( -2.137 -1.234 -6.453) 6.909 37.587 ( 17.641 10.185 6.378) 21.345 ======================= Grid point 857 (157/208) ======================= q-point: (-0.14 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 534 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.140 ( 0.468 0.270 22.073) 22.079 2.893 ( -9.312 -5.376 16.268) 19.501 3.109 ( -1.471 -0.849 2.273) 2.838 3.123 ( 0.206 0.119 -13.250) 13.252 3.485 ( -2.489 -1.437 -9.549) 9.972 4.200 ( -11.252 -6.496 2.222) 13.181 6.454 ( -7.928 -4.577 -0.812) 9.190 10.422 ( 5.223 3.016 -0.312) 6.039 10.582 ( -0.297 -0.172 -1.003) 1.060 25.230 ( 2.554 1.475 6.301) 6.957 25.459 ( -3.263 -1.884 -0.853) 3.863 38.000 ( 18.407 10.628 7.956) 22.695 ======================= Grid point 858 (158/208) ======================= q-point: (-0.07 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 532 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.241 ( 8.013 4.626 25.669) 27.285 2.651 ( -10.634 -6.139 21.981) 25.178 2.995 ( -7.346 -4.241 16.546) 18.594 3.182 ( 3.981 2.299 -16.778) 17.397 3.408 ( -4.526 -2.613 -15.362) 16.227 4.047 ( -2.775 -1.602 -4.496) 5.521 6.326 ( -3.504 -2.023 -1.941) 4.488 10.513 ( 2.754 1.590 0.033) 3.180 10.558 ( -1.325 -0.765 -0.198) 1.542 25.291 ( 2.585 1.492 7.430) 8.007 25.382 ( -3.160 -1.825 4.394) 5.712 38.369 ( 13.013 7.513 6.820) 16.501 ======================= Grid point 860 (159/208) ======================= q-point: ( 0.07 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.183 ( 1.667 -5.788 23.887) 24.635 2.622 ( -12.613 12.401 21.736) 28.024 3.065 ( -4.468 -2.276 -12.042) 13.044 3.265 ( 13.775 2.237 -0.055) 13.956 3.529 ( 7.465 5.665 -10.738) 14.253 4.127 ( 4.098 8.878 0.949) 9.825 6.416 ( 4.651 6.813 -1.451) 8.376 10.446 ( -3.154 -4.355 0.045) 5.377 10.581 ( 0.662 0.509 -0.989) 1.295 25.262 ( -0.013 -3.639 6.118) 7.119 25.406 ( -1.544 3.942 1.967) 4.668 38.101 ( -11.178 -17.947 8.219) 22.685 ======================= Grid point 861 (160/208) ======================= q-point: ( 0.14 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.175 ( 1.947 -2.676 19.040) 19.325 2.543 ( -10.906 13.222 19.083) 25.650 2.952 ( -4.772 -2.896 -13.311) 14.434 3.456 ( 9.865 -3.661 -5.310) 11.787 3.717 ( 6.083 6.404 -7.173) 11.378 4.394 ( 13.570 13.694 5.053) 19.930 6.617 ( 9.538 9.449 -1.099) 13.471 10.329 ( -5.252 -4.939 0.006) 7.210 10.572 ( -1.118 -1.999 -1.332) 2.650 25.216 ( -1.274 -3.124 4.296) 5.463 25.409 ( -2.165 3.162 -0.500) 3.865 37.695 ( -15.681 -16.520 8.655) 24.366 ======================= Grid point 862 (161/208) ======================= q-point: ( 0.21 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.192 ( 1.464 0.535 12.925) 13.019 2.518 ( -7.663 13.433 15.010) 21.551 2.871 ( -1.708 -1.677 -10.072) 10.352 3.552 ( 6.113 -3.600 -4.429) 8.363 3.854 ( 3.663 5.448 -6.395) 9.165 4.775 ( 15.490 10.494 3.080) 18.962 6.909 ( 12.988 10.688 -0.752) 16.837 10.181 ( -6.337 -4.766 -0.033) 7.929 10.499 ( -3.651 -4.725 -1.018) 6.058 25.169 ( -1.362 -1.357 3.471) 3.968 25.400 ( -2.005 2.809 -2.717) 4.392 37.285 ( -15.030 -13.295 7.329) 21.363 ======================= Grid point 863 (162/208) ======================= q-point: ( 0.29 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.242 ( 2.127 3.657 8.250) 9.272 2.535 ( -5.597 12.555 9.943) 16.965 2.874 ( 2.637 0.908 -6.239) 6.834 3.596 ( 2.587 -2.755 -4.015) 5.514 3.949 ( 1.994 4.224 -4.416) 6.428 5.079 ( 11.375 4.604 -0.027) 12.271 7.243 ( 13.849 10.001 -0.204) 17.084 10.032 ( -6.023 -4.012 0.017) 7.237 10.364 ( -5.474 -6.456 -0.451) 8.476 25.151 ( -0.275 0.634 3.581) 3.647 25.405 ( -0.885 3.529 -4.730) 5.967 36.946 ( -11.469 -9.759 4.957) 15.853 ======================= Grid point 864 (163/208) ======================= q-point: ( 0.36 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.332 ( 3.014 5.434 5.158) 8.076 2.570 ( -4.049 11.524 4.074) 12.876 2.973 ( 6.240 3.446 -2.752) 7.641 3.579 ( -1.318 -3.333 -4.785) 5.979 4.001 ( -0.318 3.350 -1.797) 3.814 5.245 ( 6.111 -0.488 -1.987) 6.445 7.544 ( 11.058 7.150 0.572) 13.180 9.909 ( -4.184 -3.146 0.119) 5.236 10.208 ( -5.159 -6.023 0.036) 7.930 25.170 ( 0.752 1.913 3.839) 4.355 25.440 ( 0.385 4.446 -6.825) 8.154 36.717 ( -6.251 -6.270 2.276) 9.141 ======================= Grid point 865 (164/208) ======================= q-point: ( 0.43 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.433 ( 2.797 4.570 2.178) 5.784 2.632 ( -1.890 11.923 -1.547) 12.170 3.133 ( 7.595 4.014 0.152) 8.591 3.482 ( -5.459 -4.741 -6.163) 9.500 4.002 ( -3.106 2.702 0.861) 4.206 5.289 ( 1.948 -3.648 -2.087) 4.632 7.723 ( 3.855 2.290 1.497) 4.727 9.837 ( -0.925 -2.206 0.150) 2.397 10.100 ( -1.718 -3.066 0.242) 3.523 25.204 ( 0.730 2.042 3.608) 4.210 25.497 ( 0.843 4.462 -9.166) 10.229 36.616 ( -0.300 -2.968 -0.047) 2.984 ======================= Grid point 866 (165/208) ======================= q-point: (-0.50 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.513 ( 3.050 1.869 -1.569) 3.906 2.737 ( -0.250 12.890 -5.587) 14.051 3.225 ( -4.114 -3.677 -0.744) 5.568 3.364 ( 1.124 0.085 -4.448) 4.589 3.948 ( -5.916 1.966 3.302) 7.054 5.252 ( -1.121 -5.008 -0.451) 5.151 7.703 ( -5.745 -2.954 2.320) 6.864 9.841 ( 2.751 -0.242 0.005) 2.762 10.102 ( 3.683 0.116 0.158) 3.688 25.225 ( -0.315 1.238 2.876) 3.147 25.546 ( 0.391 3.242 -11.370) 11.830 36.646 ( 5.455 -0.129 -1.266) 5.602 ======================= Grid point 867 (166/208) ======================= q-point: (-0.43 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.573 ( 3.613 -1.872 -4.872) 6.348 2.862 ( 0.301 11.568 -8.091) 14.120 3.004 ( -11.988 -4.319 -4.150) 13.401 3.439 ( 4.038 -1.729 0.575) 4.430 3.848 ( -8.073 2.404 4.816) 9.703 5.154 ( -4.667 -5.423 2.029) 7.437 7.493 ( -13.033 -5.872 2.650) 14.538 9.919 ( 5.235 1.916 -0.297) 5.583 10.212 ( 7.730 1.525 -0.097) 7.880 25.217 ( -1.370 0.185 2.177) 2.578 25.569 ( -0.351 1.295 -12.461) 12.533 36.791 ( 10.411 1.993 -0.768) 10.628 ======================= Grid point 868 (167/208) ======================= q-point: (-0.36 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.529 ( -5.226 -8.540 -1.696) 10.155 2.823 ( -1.390 -0.979 -7.074) 7.275 2.998 ( -0.454 13.027 -8.931) 15.801 3.415 ( -0.499 -10.329 4.705) 11.361 3.748 ( -8.139 6.300 2.808) 10.669 4.980 ( -9.815 -5.578 4.249) 12.062 7.183 ( -16.060 -5.854 2.254) 17.242 10.046 ( 6.784 2.912 -0.568) 7.404 10.367 ( 8.182 1.479 -0.496) 8.329 25.191 ( -1.281 -0.370 2.206) 2.577 25.561 ( -0.858 -0.641 -11.489) 11.539 37.029 ( 14.622 3.331 1.523) 15.073 ======================= Grid point 869 (168/208) ======================= q-point: (-0.29 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.311 ( -8.685 -6.710 7.393) 13.233 2.861 ( 4.512 -1.562 -9.181) 10.348 3.107 ( 0.001 7.692 -5.865) 9.673 3.247 ( -3.901 -11.781 5.489) 13.570 3.689 ( -7.678 7.887 -0.789) 11.035 4.713 ( -15.298 -5.284 5.433) 17.073 6.863 ( -15.501 -4.027 1.159) 16.057 10.195 ( 7.443 2.588 -0.610) 7.904 10.499 ( 5.757 0.771 -0.957) 5.887 25.177 ( 0.216 -0.070 3.273) 3.281 25.530 ( -1.244 -2.151 -8.238) 8.605 37.345 ( 18.480 3.840 4.855) 19.489 ======================= Grid point 870 (169/208) ======================= q-point: (-0.21 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.162 ( -3.355 -1.525 17.150) 17.542 2.850 ( -2.001 -12.205 9.110) 15.361 3.041 ( 2.066 -8.141 -5.479) 10.028 3.241 ( -1.839 10.635 -7.586) 13.192 3.626 ( -8.475 6.680 -4.109) 11.547 4.387 ( -16.847 -3.799 4.884) 17.947 6.597 ( -12.531 -1.598 -0.253) 12.635 10.338 ( 6.958 1.256 -0.372) 7.080 10.570 ( 2.143 0.159 -1.215) 2.468 25.201 ( 2.183 0.845 4.920) 5.448 25.477 ( -1.950 -3.113 -3.361) 4.979 37.719 ( 21.545 2.954 7.646) 23.051 ======================= Grid point 875 (170/208) ======================= q-point: ( 0.14 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 984 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.212 ( -0.159 6.029 10.817) 12.385 2.792 ( -6.342 8.427 5.172) 11.747 2.925 ( -8.000 3.554 -2.056) 8.992 3.370 ( 9.999 -4.649 -7.149) 13.142 3.815 ( 7.183 3.811 -4.095) 9.104 4.671 ( 9.823 13.763 4.720) 17.555 6.837 ( 8.987 12.951 0.092) 15.764 10.218 ( -4.109 -6.286 -0.334) 7.517 10.504 ( -2.893 -5.060 -1.015) 5.916 25.175 ( -0.708 -0.896 3.489) 3.672 25.471 ( -2.403 3.197 -4.816) 6.260 37.366 ( -11.569 -16.671 6.431) 21.286 ======================= Grid point 876 (171/208) ======================= q-point: ( 0.21 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.274 ( 0.114 7.164 6.079) 9.396 2.800 ( -5.097 11.732 4.421) 13.534 2.860 ( -3.317 3.913 -1.191) 5.266 3.479 ( 7.396 -3.778 -5.177) 9.787 3.946 ( 4.038 4.022 -4.125) 7.035 4.944 ( 9.901 6.590 1.929) 12.049 7.136 ( 11.280 12.285 0.395) 16.683 10.083 ( -5.054 -5.372 -0.226) 7.379 10.378 ( -4.519 -7.482 -0.469) 8.753 25.166 ( -0.368 1.071 2.839) 3.057 25.469 ( -1.799 4.155 -5.316) 6.983 37.027 ( -11.005 -12.818 4.417) 17.462 ======================= Grid point 877 (172/208) ======================= q-point: ( 0.29 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 984 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.361 ( 1.350 8.010 4.432) 9.253 2.809 ( -7.067 12.641 3.755) 14.961 2.919 ( 3.553 5.696 -2.063) 7.023 3.534 ( 2.927 -3.448 -4.324) 6.257 4.035 ( 1.543 4.542 -3.018) 5.667 5.119 ( 7.274 -0.470 -0.954) 7.351 7.435 ( 10.931 9.533 0.818) 14.527 9.948 ( -4.858 -4.926 -0.059) 6.919 10.222 ( -4.602 -7.482 0.141) 8.785 25.184 ( 0.285 2.638 2.760) 3.828 25.496 ( -0.695 5.520 -5.481) 7.810 36.759 ( -7.704 -9.210 2.058) 12.182 ======================= Grid point 878 (173/208) ======================= q-point: ( 0.36 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.463 ( 1.110 7.613 3.874) 8.614 2.830 ( -5.054 13.172 0.150) 14.110 3.057 ( 5.734 5.517 -0.843) 8.001 3.505 ( -2.145 -3.696 -4.925) 6.521 4.084 ( -1.477 5.126 -1.243) 5.478 5.187 ( 4.427 -5.258 -2.448) 7.297 7.664 ( 6.932 5.060 1.424) 8.699 9.831 ( -2.638 -5.161 0.122) 5.798 10.099 ( -2.602 -4.385 0.519) 5.126 25.220 ( 0.414 3.098 2.670) 4.111 25.547 ( -0.269 6.025 -6.070) 8.556 36.597 ( -2.665 -5.912 -0.166) 6.487 ======================= Grid point 879 (174/208) ======================= q-point: ( 0.43 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 984 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.532 ( -0.566 5.425 2.203) 5.882 2.896 ( -2.568 13.003 -3.452) 13.697 3.190 ( 4.575 1.159 1.376) 4.916 3.405 ( -5.263 -1.551 -6.587) 8.573 4.078 ( -5.082 4.946 0.575) 7.115 5.181 ( 2.346 -7.071 -2.025) 7.720 7.743 ( -0.851 -0.017 2.097) 2.263 9.780 ( 2.117 -3.547 0.182) 4.135 10.057 ( 0.858 -1.155 0.544) 1.538 25.249 ( -0.395 2.376 2.317) 3.342 25.593 ( -0.882 4.921 -7.416) 8.944 36.556 ( 3.021 -3.085 -1.633) 4.616 ======================= Grid point 881 (175/208) ======================= q-point: (-0.50 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.554 ( -1.072 2.103 -0.611) 2.439 2.962 ( -2.398 5.088 -4.836) 7.418 3.165 ( -6.309 2.571 -3.058) 7.468 3.376 ( 1.068 0.003 -2.009) 2.275 4.013 ( -7.552 4.374 1.810) 8.913 5.136 ( 0.039 -6.237 -0.187) 6.240 7.638 ( -9.136 -3.242 2.484) 10.008 9.834 ( 6.021 -0.419 0.014) 6.036 10.105 ( 5.225 0.103 0.342) 5.238 25.248 ( -1.653 0.988 1.907) 2.710 25.606 ( -1.839 2.514 -8.965) 9.491 36.634 ( 8.346 -1.036 -1.688) 8.577 ======================= Grid point 882 (176/208) ======================= q-point: (-0.43 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 984 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.522 ( -2.835 -3.630 -1.820) 4.952 2.873 ( -5.411 -2.871 -4.550) 7.630 3.171 ( -4.046 13.159 -7.325) 15.594 3.343 ( -1.323 -7.784 3.560) 8.661 3.931 ( -7.173 5.277 0.950) 8.956 5.054 ( -4.218 -4.023 1.950) 6.147 7.400 ( -14.478 -3.284 2.273) 15.019 9.953 ( 7.009 1.448 -0.289) 7.163 10.227 ( 8.668 0.132 0.003) 8.669 25.217 ( -2.205 -0.239 1.850) 2.888 25.582 ( -2.256 -0.246 -9.515) 9.782 36.810 ( 12.859 -0.011 -0.010) 12.859 ======================= Grid point 883 (177/208) ======================= q-point: (-0.36 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.376 ( -7.086 -6.806 2.717) 10.194 2.818 ( -0.077 0.337 -7.617) 7.625 3.127 ( -5.693 -11.629 6.419) 14.452 3.288 ( -1.602 8.891 -5.336) 10.492 3.875 ( -6.297 5.715 -1.608) 8.654 4.904 ( -10.573 -1.383 3.631) 11.264 7.112 ( -16.464 -1.263 1.396) 16.571 10.088 ( 7.341 1.144 -0.459) 7.443 10.379 ( 8.646 0.058 -0.488) 8.660 25.181 ( -1.181 -0.644 2.431) 2.779 25.532 ( -1.959 -2.474 -8.122) 8.713 37.061 ( 16.761 -0.135 3.055) 17.038 ======================= Grid point 891 (178/208) ======================= q-point: ( 0.21 0.21 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.437 ( -0.391 8.581 2.024) 8.825 2.855 ( 2.175 2.393 -4.847) 5.827 3.122 ( -7.340 13.801 5.353) 16.523 3.405 ( 8.294 -3.799 -5.294) 10.548 4.018 ( 5.461 3.659 -2.258) 6.950 5.029 ( 3.507 2.234 0.748) 4.225 7.377 ( 8.175 12.137 1.529) 14.713 9.968 ( -3.959 -6.604 -0.238) 7.704 10.225 ( -4.543 -7.569 0.156) 8.829 25.205 ( 0.457 2.688 2.068) 3.422 25.555 ( -0.212 4.450 -6.591) 7.955 36.794 ( -7.935 -10.891 1.096) 13.520 ======================= Grid point 892 (179/208) ======================= q-point: ( 0.29 0.21 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.531 ( 0.958 8.822 3.658) 9.598 2.924 ( 2.525 3.372 -1.898) 4.621 3.144 ( -4.647 11.070 1.279) 12.074 3.476 ( 2.958 -1.482 -4.980) 5.979 4.132 ( 2.535 5.636 -2.061) 6.514 5.069 ( 2.783 -4.351 -1.829) 5.479 7.605 ( 6.889 7.717 1.760) 10.493 9.827 ( -4.137 -7.434 0.028) 8.507 10.102 ( -2.749 -4.405 0.702) 5.240 25.245 ( 0.575 3.247 1.962) 3.837 25.607 ( 0.259 5.469 -4.940) 7.374 36.594 ( -4.822 -7.518 -0.807) 8.968 ======================= Grid point 893 (180/208) ======================= q-point: ( 0.36 0.21 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.616 ( -1.082 7.799 4.385) 9.012 3.004 ( 2.032 4.499 -0.172) 4.939 3.168 ( -0.968 3.063 -1.058) 3.382 3.482 ( -2.603 3.023 -6.086) 7.277 4.201 ( -2.068 6.796 -1.249) 7.213 5.054 ( 3.105 -7.870 -2.950) 8.960 7.740 ( 2.474 2.768 2.135) 4.282 9.714 ( -0.383 -6.141 0.253) 6.158 10.046 ( -0.706 -1.357 0.913) 1.782 25.280 ( -0.100 2.738 1.842) 3.301 25.658 ( -0.619 4.927 -4.367) 6.612 36.493 ( -0.113 -4.519 -2.240) 5.045 ======================= Grid point 894 (181/208) ======================= q-point: (-0.57 0.21 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.635 ( -3.920 4.683 3.225) 6.906 3.031 ( -2.726 -0.573 -1.104) 2.997 3.199 ( 3.248 1.622 -0.476) 3.661 3.456 ( -5.558 5.232 -6.779) 10.209 4.184 ( -6.814 5.392 -0.521) 8.706 5.039 ( 3.668 -6.591 -2.261) 7.875 7.733 ( -4.367 -0.691 2.410) 5.035 9.714 ( 5.534 -2.750 0.243) 6.184 10.048 ( 1.721 -0.077 0.847) 1.919 25.288 ( -1.472 1.383 1.652) 2.609 25.671 ( -2.366 2.814 -5.081) 6.272 36.502 ( 5.004 -2.269 -2.616) 6.085 ======================= Grid point 895 (182/208) ======================= q-point: (-0.50 0.21 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.576 ( -5.658 -0.483 1.619) 5.905 2.935 ( -4.963 -2.509 -2.644) 6.158 3.275 ( 2.173 -0.546 1.336) 2.609 3.382 ( -7.469 4.105 -6.208) 10.544 4.099 ( -7.585 3.723 -0.724) 8.480 5.044 ( 1.582 -2.266 -0.702) 2.852 7.594 ( -10.593 -0.994 2.245) 10.874 9.827 ( 8.564 -0.195 0.006) 8.567 10.105 ( 5.254 -0.080 0.598) 5.288 25.258 ( -2.662 -0.110 1.643) 3.130 25.633 ( -3.707 0.005 -6.249) 7.266 36.611 ( 9.598 -1.166 -1.484) 9.782 ======================= Grid point 906 (183/208) ======================= q-point: ( 0.29 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 984 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.682 ( 2.721 6.146 4.958) 8.352 2.991 ( 1.159 3.443 -0.737) 3.707 3.215 ( -2.556 -2.598 -0.824) 3.737 3.523 ( 3.346 4.802 -6.335) 8.625 4.252 ( 4.258 6.191 -1.619) 7.687 4.971 ( -2.141 -4.960 -2.802) 6.085 7.728 ( 2.928 4.587 2.350) 5.928 9.686 ( -3.493 -6.041 0.271) 6.984 10.047 ( -0.970 -1.543 1.017) 2.087 25.298 ( 0.838 2.027 1.604) 2.717 25.694 ( 1.295 3.231 -3.667) 5.056 36.475 ( -2.954 -4.453 -2.736) 6.003 ======================= Grid point 907 (184/208) ======================= q-point: ( 0.36 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.745 ( -2.407 4.465 6.262) 8.059 3.033 ( 0.959 -0.802 1.092) 1.660 3.165 ( 0.403 -0.864 -3.226) 3.364 3.577 ( -2.146 3.696 -6.522) 7.797 4.327 ( -2.921 4.796 -1.655) 5.855 4.915 ( 2.620 -4.917 -3.519) 6.589 7.775 ( -0.584 0.882 2.491) 2.706 9.623 ( 1.538 -2.661 0.374) 3.096 10.033 ( 0.156 -0.234 1.146) 1.180 25.318 ( -0.490 1.004 1.582) 1.937 25.725 ( -0.880 1.780 -2.880) 3.499 36.430 ( 1.139 -1.798 -3.322) 3.945 ======================= Grid point 1055 (185/208) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.865 ( 0.000 0.000 0.000) 0.000 2.865 ( 0.000 0.000 0.000) 0.000 2.947 ( 0.000 -0.000 0.000) 0.000 2.947 ( -0.000 -0.000 0.000) 0.000 3.152 ( 0.000 0.000 0.000) 0.000 3.908 ( 0.000 0.000 0.000) 0.000 6.262 ( 0.000 0.000 0.000) 0.000 10.545 ( 0.000 0.000 0.000) 0.000 10.545 ( 0.000 0.000 0.000) 0.000 25.410 ( 0.000 0.000 0.000) 0.000 25.410 ( 0.000 0.000 0.000) 0.000 38.585 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1057 (186/208) ======================= q-point: ( 0.07 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.731 ( -7.866 -4.542 -20.254) 22.197 2.787 ( -3.636 -2.099 19.956) 20.392 2.958 ( -1.413 -0.816 18.283) 18.356 3.083 ( 8.506 4.911 -18.199) 20.680 3.274 ( 8.673 5.008 0.116) 10.016 3.979 ( 6.659 3.845 0.314) 7.696 6.306 ( 4.044 2.335 -0.080) 4.670 10.511 ( -2.992 -1.727 0.193) 3.460 10.558 ( 0.959 0.554 -0.161) 1.119 25.381 ( -2.480 -1.432 -0.964) 3.021 25.418 ( 0.528 0.305 1.145) 1.297 38.439 ( -12.307 -7.105 0.088) 14.211 ======================= Grid point 1059 (187/208) ======================= q-point: ( 0.14 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.567 ( -6.195 -3.577 -15.796) 17.340 2.722 ( -2.232 -1.289 18.830) 19.005 2.893 ( -3.945 -2.278 15.886) 16.526 3.294 ( 9.980 5.762 -15.814) 19.568 3.450 ( 5.952 3.437 -1.971) 7.150 4.222 ( 14.652 8.460 0.377) 16.923 6.451 ( 8.869 5.120 -0.509) 10.253 10.415 ( -5.454 -3.149 0.354) 6.308 10.573 ( 0.002 0.001 -0.166) 0.166 25.310 ( -3.490 -2.015 -1.188) 4.201 25.425 ( -0.133 -0.077 2.466) 2.471 38.076 ( -18.855 -10.886 0.593) 21.780 ======================= Grid point 1061 (188/208) ======================= q-point: ( 0.21 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.471 ( -2.140 -1.235 -6.210) 6.683 2.680 ( -1.666 -0.962 16.117) 16.231 2.801 ( -3.656 -2.111 10.111) 10.957 3.517 ( 9.558 5.518 -12.566) 16.725 3.539 ( 2.338 1.350 -2.242) 3.510 4.591 ( 16.830 9.717 -1.226) 19.472 6.701 ( 13.180 7.609 -1.203) 15.266 10.273 ( -6.877 -3.970 0.458) 7.954 10.545 ( -2.653 -1.531 -0.064) 3.064 25.239 ( -2.577 -1.488 -0.487) 3.016 25.411 ( -1.017 -0.587 3.868) 4.042 37.637 ( -19.378 -11.188 1.506) 22.427 ======================= Grid point 1063 (189/208) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.461 ( 0.611 0.353 6.409) 6.447 2.642 ( -1.804 -1.042 12.646) 12.817 2.757 ( 0.563 0.325 1.267) 1.424 3.567 ( 0.197 0.114 -2.245) 2.257 3.713 ( 7.707 4.450 -9.269) 12.850 4.932 ( 12.897 7.446 -2.604) 15.118 7.028 ( 15.483 8.939 -1.737) 17.963 10.116 ( -6.896 -3.981 0.485) 7.978 10.452 ( -5.519 -3.186 0.039) 6.372 25.202 ( -0.600 -0.347 0.621) 0.930 25.386 ( -0.992 -0.573 4.804) 4.939 37.230 ( -16.458 -9.502 2.348) 19.148 ======================= Grid point 1065 (190/208) ======================= q-point: ( 0.36 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.468 ( -0.166 -0.096 10.772) 10.774 2.598 ( -2.011 -1.161 8.685) 8.990 2.850 ( 7.448 4.300 -1.296) 8.697 3.544 ( -2.360 -1.363 -2.904) 3.983 3.859 ( 5.191 2.997 -6.068) 8.529 5.159 ( 7.283 4.205 -2.861) 8.883 7.373 ( 14.558 8.405 -1.729) 16.899 9.974 ( -5.488 -3.169 0.413) 6.351 10.308 ( -6.919 -3.995 0.100) 7.990 25.208 ( 0.947 0.547 1.298) 1.698 25.371 ( -0.331 -0.191 4.550) 4.566 36.909 ( -11.868 -6.852 2.492) 13.929 ======================= Grid point 1067 (191/208) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 525 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.462 ( -0.257 -0.148 6.027) 6.035 2.557 ( -1.463 -0.845 4.414) 4.727 3.058 ( 10.143 5.856 2.141) 11.906 3.455 ( -5.667 -3.272 -3.804) 7.568 3.946 ( 2.564 1.480 -2.987) 4.206 5.270 ( 2.865 1.654 -1.869) 3.800 7.650 ( 9.290 5.363 -1.087) 10.782 9.877 ( -3.010 -1.738 0.239) 3.483 10.165 ( -5.191 -2.997 0.094) 5.995 25.234 ( 1.073 0.619 1.027) 1.609 25.369 ( 0.089 0.052 2.795) 2.797 36.703 ( -6.244 -3.605 1.619) 7.390 ======================= Grid point 1069 (192/208) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.459 ( 0.000 0.000 0.000) 0.000 2.539 ( 0.000 0.000 0.000) 0.000 3.249 ( -0.000 -0.000 0.000) 0.000 3.317 ( 0.000 0.000 0.000) 0.000 3.975 ( 0.000 0.000 0.000) 0.000 5.300 ( 0.000 0.000 0.000) 0.000 7.760 ( 0.000 0.000 0.000) 0.000 9.843 ( 0.000 0.000 0.000) 0.000 10.102 ( 0.000 0.000 0.000) 0.000 25.247 ( 0.000 0.000 0.000) 0.000 25.371 ( 0.000 0.000 0.000) 0.000 36.632 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1087 (193/208) ======================= q-point: ( 0.07 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 497 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.597 ( -4.666 -8.083 0.000) 9.333 2.721 ( -1.579 -2.735 -0.000) 3.158 3.047 ( 1.957 3.390 0.000) 3.915 3.087 ( 0.830 1.438 -0.000) 1.660 3.455 ( 6.012 10.413 0.000) 12.024 4.136 ( 7.173 12.424 0.000) 14.346 6.401 ( 4.344 7.524 0.000) 8.688 10.447 ( -2.744 -4.753 0.000) 5.488 10.571 ( 0.198 0.342 0.000) 0.395 25.331 ( -1.993 -3.452 0.000) 3.986 25.425 ( 0.131 0.227 0.000) 0.262 38.186 ( -10.273 -17.793 0.000) 20.546 ======================= Grid point 1089 (194/208) ======================= q-point: ( 0.14 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.463 ( -2.469 -5.904 -3.185) 7.149 2.685 ( -0.507 -1.139 4.916) 5.072 2.972 ( -10.710 7.825 15.786) 20.619 3.255 ( 14.238 -4.964 -13.232) 20.061 3.620 ( 2.172 9.469 -2.353) 9.996 4.445 ( 12.971 13.753 -0.299) 18.908 6.600 ( 8.916 10.134 -0.513) 13.508 10.331 ( -4.986 -5.268 0.235) 7.257 10.558 ( -1.163 -1.872 -0.060) 2.205 25.260 ( -2.303 -2.768 -0.408) 3.624 25.422 ( -0.577 -0.221 1.794) 1.897 37.792 ( -14.926 -17.353 0.626) 22.898 ======================= Grid point 1091 (195/208) ======================= q-point: ( 0.21 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.409 ( 1.325 -3.442 3.136) 4.841 2.685 ( 0.554 1.570 2.177) 2.741 2.872 ( -9.774 7.607 12.942) 17.913 3.425 ( 10.830 -4.890 -8.041) 14.347 3.733 ( 1.220 8.912 -4.524) 10.069 4.790 ( 12.998 9.927 -1.625) 16.436 6.889 ( 12.464 11.415 -1.180) 16.942 10.185 ( -6.161 -4.999 0.359) 7.942 10.488 ( -3.436 -4.452 0.004) 5.623 25.211 ( -1.120 -1.129 0.238) 1.608 25.406 ( -1.117 0.295 3.295) 3.492 37.378 ( -14.832 -14.751 1.545) 20.975 ======================= Grid point 1093 (196/208) ======================= q-point: ( 0.29 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.423 ( 2.458 -1.321 8.207) 8.669 2.733 ( -2.057 6.750 5.221) 8.778 2.811 ( -2.469 5.850 4.322) 7.681 3.509 ( 4.043 -3.839 -4.338) 7.065 3.843 ( 2.471 6.998 -5.445) 9.204 5.052 ( 9.566 4.347 -2.498) 10.800 7.224 ( 13.762 10.778 -1.538) 17.548 10.036 ( -5.902 -4.181 0.365) 7.242 10.361 ( -5.243 -6.146 0.087) 8.079 25.202 ( 0.362 0.457 1.122) 1.264 25.396 ( -1.146 1.852 3.902) 4.469 37.022 ( -11.944 -11.497 2.153) 16.718 ======================= Grid point 1095 (197/208) ======================= q-point: ( 0.36 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.453 ( 1.098 1.071 6.181) 6.369 2.694 ( -8.366 8.263 7.465) 13.928 2.950 ( 8.804 5.936 0.774) 10.646 3.488 ( -1.997 -3.763 -3.706) 5.646 3.942 ( 1.848 5.105 -3.855) 6.658 5.199 ( 5.836 -0.280 -2.272) 6.269 7.536 ( 11.500 7.936 -1.308) 14.033 9.913 ( -4.143 -3.283 0.259) 5.293 10.210 ( -5.077 -5.759 0.132) 7.679 25.223 ( 0.945 1.077 1.372) 1.984 25.403 ( -1.304 3.564 3.134) 4.922 36.762 ( -7.352 -8.034 1.915) 11.058 ======================= Grid point 1097 (198/208) ======================= q-point: ( 0.43 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.477 ( -0.544 2.654 1.873) 3.293 2.644 ( -6.757 8.539 2.829) 11.250 3.168 ( 9.389 5.166 3.141) 11.167 3.374 ( -6.273 -4.610 -3.833) 8.677 3.998 ( -0.419 3.706 -1.326) 3.958 5.257 ( 3.224 -3.004 -0.922) 4.502 7.734 ( 4.683 2.990 -0.518) 5.580 9.840 ( -1.020 -2.291 0.090) 2.509 10.103 ( -1.849 -2.944 0.072) 3.477 25.245 ( 0.342 0.722 0.624) 1.014 25.415 ( -2.041 4.369 1.189) 4.967 36.624 ( -1.616 -4.404 0.768) 4.753 ======================= Grid point 1117 (199/208) ======================= q-point: ( 0.14 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 497 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.379 ( -1.210 -2.096 0.000) 2.420 2.684 ( 0.584 1.012 0.000) 1.169 3.109 ( 0.619 1.072 0.000) 1.238 3.198 ( 2.263 3.920 0.000) 4.526 3.773 ( 3.684 6.381 0.000) 7.368 4.722 ( 7.947 13.765 0.000) 15.894 6.838 ( 8.116 14.057 0.000) 16.232 10.215 ( -3.781 -6.549 0.000) 7.562 10.493 ( -2.779 -4.813 0.000) 5.557 25.215 ( -0.934 -1.618 0.000) 1.869 25.418 ( 0.008 0.014 0.000) 0.016 37.433 ( -10.834 -18.766 0.000) 21.669 ======================= Grid point 1119 (200/208) ======================= q-point: ( 0.21 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.385 ( 1.964 1.389 3.085) 3.912 2.728 ( 2.615 2.858 -0.815) 3.959 3.054 ( -9.844 10.209 10.166) 17.449 3.345 ( 10.239 -3.280 -7.362) 13.030 3.881 ( 1.983 6.443 -1.936) 7.013 4.954 ( 7.324 6.490 -1.006) 9.837 7.133 ( 10.557 13.330 -0.623) 17.016 10.082 ( -4.815 -5.560 0.141) 7.356 10.373 ( -4.267 -7.137 0.040) 8.315 25.203 ( 0.164 0.430 0.474) 0.661 25.428 ( 0.048 2.055 1.509) 2.550 37.083 ( -10.598 -15.112 0.854) 18.477 ======================= Grid point 1121 (201/208) ======================= q-point: ( 0.29 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.453 ( 2.141 4.400 4.297) 6.512 2.826 ( 4.122 3.901 0.072) 5.676 3.004 ( -7.984 12.093 7.872) 16.491 3.437 ( 4.116 -3.614 -4.882) 7.337 3.973 ( 1.582 6.461 -2.723) 7.188 5.091 ( 5.617 -0.374 -1.637) 5.862 7.434 ( 10.684 10.482 -0.910) 14.994 9.949 ( -4.702 -5.063 0.135) 6.911 10.226 ( -4.416 -7.124 0.128) 8.383 25.224 ( 0.783 1.791 1.039) 2.214 25.460 ( -0.210 4.536 2.010) 4.966 36.795 ( -7.873 -11.420 1.301) 13.931 ======================= Grid point 1123 (202/208) ======================= q-point: ( 0.36 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.525 ( 0.019 5.983 2.125) 6.349 2.871 ( -6.051 8.870 3.516) 11.298 3.083 ( 5.258 7.506 3.315) 9.746 3.411 ( -2.588 -3.791 -3.862) 5.998 4.052 ( 0.057 6.233 -1.770) 6.480 5.147 ( 4.480 -4.946 -1.268) 6.793 7.672 ( 7.226 5.854 -0.663) 9.323 9.833 ( -2.561 -5.200 0.061) 5.797 10.107 ( -2.664 -4.156 0.140) 4.939 25.254 ( 0.303 2.105 0.891) 2.306 25.500 ( -1.420 5.967 1.363) 6.283 36.605 ( -3.314 -7.742 0.960) 8.476 ======================= Grid point 1125 (203/208) ======================= q-point: ( 0.43 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 497 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.557 ( -2.999 5.194 0.000) 5.997 2.855 ( -6.782 11.746 0.000) 13.563 3.220 ( 1.086 -1.882 0.000) 2.173 3.321 ( -0.918 1.590 0.000) 1.836 4.085 ( -2.919 5.056 0.000) 5.838 5.159 ( 3.871 -6.704 0.000) 7.742 7.766 ( -0.263 0.455 0.000) 0.525 9.782 ( 2.038 -3.530 0.000) 4.076 10.063 ( 0.595 -1.030 0.000) 1.189 25.268 ( -0.925 1.602 0.000) 1.849 25.519 ( -3.284 5.688 0.000) 6.568 36.539 ( 2.392 -4.142 0.000) 4.783 ======================= Grid point 1149 (204/208) ======================= q-point: ( 0.21 0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 497 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.458 ( 3.276 5.673 0.000) 6.551 2.799 ( 2.599 4.501 0.000) 5.198 3.224 ( 2.790 4.833 -0.000) 5.581 3.307 ( 0.488 0.845 0.000) 0.976 3.995 ( 3.205 5.552 0.000) 6.411 5.036 ( 1.170 2.027 0.000) 2.341 7.393 ( 7.472 12.943 0.000) 14.945 9.965 ( -3.792 -6.568 0.000) 7.584 10.227 ( -4.218 -7.305 0.000) 8.435 25.227 ( 1.093 1.893 0.000) 2.186 25.486 ( 2.142 3.711 0.000) 4.285 36.806 ( -7.501 -12.991 0.000) 15.001 ======================= Grid point 1151 (205/208) ======================= q-point: ( 0.29 0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.580 ( 2.330 8.010 1.111) 8.416 2.902 ( 4.515 3.968 0.195) 6.014 3.221 ( -6.891 7.927 5.331) 11.779 3.375 ( 4.096 -1.514 -4.291) 6.122 4.102 ( 2.138 6.848 -0.849) 7.224 5.042 ( 1.392 -4.363 -0.625) 4.622 7.621 ( 6.631 8.416 -0.301) 10.718 9.827 ( -4.018 -7.332 0.011) 8.360 10.111 ( -2.585 -4.231 0.078) 4.959 25.268 ( 0.954 2.580 0.415) 2.782 25.562 ( 1.139 5.492 0.586) 5.640 36.590 ( -4.844 -9.282 0.428) 10.479 ======================= Grid point 1153 (206/208) ======================= q-point: ( 0.36 0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 980 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.667 ( -1.806 8.093 0.343) 8.299 3.007 ( 1.620 4.818 0.725) 5.134 3.183 ( -1.650 -0.091 1.644) 2.332 3.394 ( -2.575 4.144 -1.454) 5.091 4.184 ( -1.210 7.117 -0.419) 7.231 5.018 ( 3.380 -7.796 -0.384) 8.506 7.761 ( 2.630 3.254 -0.170) 4.187 9.717 ( -0.357 -6.058 0.005) 6.069 10.057 ( -0.797 -1.238 0.048) 1.473 25.300 ( -0.282 2.314 0.246) 2.344 25.616 ( -1.329 5.452 0.310) 5.620 36.472 ( -0.347 -5.689 0.238) 5.704 ======================= Grid point 1179 (207/208) ======================= q-point: ( 0.29 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 497 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.737 ( 4.160 7.205 0.000) 8.320 2.979 ( 2.315 4.010 0.000) 4.630 3.217 ( -2.904 -5.030 0.000) 5.808 3.446 ( 3.010 5.214 0.000) 6.021 4.236 ( 3.693 6.397 0.000) 7.387 4.941 ( -3.073 -5.322 0.000) 6.145 7.753 ( 2.800 4.849 0.000) 5.600 9.689 ( -3.425 -5.932 0.000) 6.849 10.058 ( -0.832 -1.441 0.000) 1.663 25.315 ( 1.099 1.903 0.000) 2.197 25.656 ( 2.165 3.750 0.000) 4.330 36.446 ( -3.028 -5.245 0.000) 6.057 ======================= Grid point 1181 (208/208) ======================= q-point: ( 0.36 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 0.00e+00 5.87e-04 1.15e-04 Number of triplets: 497 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.816 ( -3.477 6.022 0.000) 6.954 3.046 ( 0.722 -1.250 0.000) 1.443 3.132 ( 1.023 -1.773 0.000) 2.047 3.499 ( -2.185 3.784 0.000) 4.369 4.310 ( -2.678 4.638 0.000) 5.355 4.878 ( 2.959 -5.125 0.000) 5.918 7.801 ( -0.566 0.980 0.000) 1.132 9.627 ( 1.515 -2.624 0.000) 3.030 10.045 ( 0.096 -0.166 0.000) 0.192 25.334 ( -0.582 1.009 0.000) 1.165 25.694 ( -1.268 2.196 0.000) 2.536 36.394 ( 1.214 -2.102 0.000) 2.428 =================== 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 3/23520 10.0 1052.380 1052.380 711.369 -0.000 -0.000 -0.000 3/23520 20.0 271.057 271.057 209.913 -0.000 -0.000 -0.000 3/23520 30.0 121.819 121.819 96.762 -0.000 0.000 -0.000 3/23520 40.0 79.846 79.846 63.811 -0.000 0.000 -0.000 3/23520 50.0 60.856 60.856 48.234 -0.000 0.000 -0.000 3/23520 60.0 49.463 49.463 38.837 -0.000 0.000 0.000 3/23520 70.0 41.638 41.638 32.443 -0.000 0.000 0.000 3/23520 80.0 35.891 35.891 27.799 -0.000 0.000 0.000 3/23520 90.0 31.499 31.499 24.284 -0.000 0.000 0.000 3/23520 100.0 28.048 28.048 21.541 -0.000 0.000 0.000 3/23520 110.0 25.273 25.273 19.348 -0.000 0.000 0.000 3/23520 120.0 22.999 22.999 17.560 -0.000 0.000 0.000 3/23520 130.0 21.105 21.105 16.077 -0.000 0.000 0.000 3/23520 140.0 19.504 19.504 14.828 -0.000 0.000 0.000 3/23520 150.0 18.134 18.134 13.764 -0.000 0.000 0.000 3/23520 160.0 16.949 16.949 12.846 -0.000 0.000 0.000 3/23520 170.0 15.913 15.913 12.047 -0.000 0.000 0.000 3/23520 180.0 15.000 15.000 11.346 -0.000 0.000 0.000 3/23520 190.0 14.190 14.190 10.725 -0.000 0.000 0.000 3/23520 200.0 13.466 13.466 10.173 -0.000 0.000 0.000 3/23520 210.0 12.814 12.814 9.678 -0.000 0.000 0.000 3/23520 220.0 12.225 12.225 9.232 -0.000 0.000 0.000 3/23520 230.0 11.691 11.691 8.829 -0.000 0.000 0.000 3/23520 240.0 11.203 11.203 8.463 -0.000 0.000 0.000 3/23520 250.0 10.756 10.756 8.128 -0.000 0.000 0.000 3/23520 260.0 10.345 10.345 7.822 -0.000 0.000 0.000 3/23520 270.0 9.966 9.966 7.540 -0.000 0.000 0.000 3/23520 280.0 9.616 9.616 7.280 -0.000 0.000 0.000 3/23520 290.0 9.291 9.291 7.040 -0.000 0.000 0.000 3/23520 300.0 8.989 8.989 6.817 -0.000 0.000 0.000 3/23520 310.0 8.707 8.707 6.610 -0.000 0.000 0.000 3/23520 320.0 8.443 8.443 6.417 -0.000 0.000 0.000 3/23520 330.0 8.197 8.197 6.237 -0.000 0.000 0.000 3/23520 340.0 7.965 7.965 6.068 -0.000 0.000 0.000 3/23520 350.0 7.748 7.748 5.909 -0.000 0.000 0.000 3/23520 360.0 7.543 7.543 5.760 -0.000 0.000 0.000 3/23520 370.0 7.349 7.349 5.620 -0.000 0.000 0.000 3/23520 380.0 7.166 7.166 5.488 -0.000 0.000 0.000 3/23520 390.0 6.993 6.993 5.362 -0.000 0.000 0.000 3/23520 400.0 6.829 6.829 5.244 -0.000 0.000 0.000 3/23520 410.0 6.673 6.673 5.132 -0.000 0.000 0.000 3/23520 420.0 6.525 6.525 5.025 -0.000 0.000 0.000 3/23520 430.0 6.384 6.384 4.924 -0.000 0.000 0.000 3/23520 440.0 6.250 6.250 4.827 -0.000 0.000 0.000 3/23520 450.0 6.122 6.122 4.735 -0.000 0.000 0.000 3/23520 460.0 5.999 5.999 4.647 -0.000 0.000 0.000 3/23520 470.0 5.882 5.882 4.563 -0.000 0.000 0.000 3/23520 480.0 5.770 5.770 4.483 -0.000 0.000 0.000 3/23520 490.0 5.663 5.663 4.406 -0.000 0.000 0.000 3/23520 500.0 5.560 5.560 4.332 -0.000 0.000 0.000 3/23520 510.0 5.461 5.461 4.261 -0.000 0.000 0.000 3/23520 520.0 5.366 5.366 4.193 -0.000 0.000 0.000 3/23520 530.0 5.274 5.274 4.128 -0.000 0.000 0.000 3/23520 540.0 5.186 5.186 4.065 -0.000 0.000 0.000 3/23520 550.0 5.102 5.102 4.004 -0.000 0.000 0.000 3/23520 560.0 5.020 5.020 3.946 -0.000 0.000 0.000 3/23520 570.0 4.941 4.941 3.889 -0.000 0.000 0.000 3/23520 580.0 4.865 4.865 3.835 -0.000 0.000 0.000 3/23520 590.0 4.792 4.792 3.782 -0.000 0.000 0.000 3/23520 600.0 4.721 4.721 3.731 -0.000 0.000 0.000 3/23520 610.0 4.652 4.652 3.682 -0.000 0.000 0.000 3/23520 620.0 4.586 4.586 3.635 -0.000 0.000 0.000 3/23520 630.0 4.521 4.521 3.588 -0.000 0.000 0.000 3/23520 640.0 4.459 4.459 3.544 -0.000 0.000 0.000 3/23520 650.0 4.398 4.398 3.500 -0.000 0.000 0.000 3/23520 660.0 4.340 4.340 3.458 -0.000 0.000 0.000 3/23520 670.0 4.283 4.283 3.417 -0.000 0.000 0.000 3/23520 680.0 4.228 4.228 3.377 -0.000 0.000 0.000 3/23520 690.0 4.174 4.174 3.339 -0.000 0.000 0.000 3/23520 700.0 4.122 4.122 3.301 -0.000 0.000 0.000 3/23520 710.0 4.071 4.071 3.265 -0.000 0.000 0.000 3/23520 720.0 4.022 4.022 3.229 -0.000 0.000 0.000 3/23520 730.0 3.974 3.974 3.194 -0.000 0.000 0.000 3/23520 740.0 3.927 3.927 3.161 -0.000 0.000 0.000 3/23520 750.0 3.882 3.882 3.128 -0.000 0.000 0.000 3/23520 760.0 3.837 3.837 3.096 -0.000 0.000 0.000 3/23520 770.0 3.794 3.794 3.065 -0.000 0.000 0.000 3/23520 780.0 3.752 3.752 3.034 -0.000 0.000 0.000 3/23520 790.0 3.711 3.711 3.004 -0.000 0.000 0.000 3/23520 800.0 3.671 3.671 2.975 -0.000 0.000 0.000 3/23520 810.0 3.632 3.632 2.947 -0.000 0.000 0.000 3/23520 820.0 3.594 3.594 2.919 -0.000 0.000 0.000 3/23520 830.0 3.556 3.556 2.892 -0.000 0.000 0.000 3/23520 840.0 3.520 3.520 2.866 -0.000 0.000 0.000 3/23520 850.0 3.484 3.484 2.840 -0.000 0.000 0.000 3/23520 860.0 3.450 3.450 2.814 -0.000 0.000 0.000 3/23520 870.0 3.416 3.416 2.790 -0.000 0.000 0.000 3/23520 880.0 3.382 3.382 2.765 -0.000 0.000 0.000 3/23520 890.0 3.350 3.350 2.742 -0.000 0.000 0.000 3/23520 900.0 3.318 3.318 2.718 -0.000 0.000 0.000 3/23520 910.0 3.287 3.287 2.696 -0.000 0.000 0.000 3/23520 920.0 3.256 3.256 2.673 -0.000 0.000 0.000 3/23520 930.0 3.227 3.227 2.651 -0.000 0.000 0.000 3/23520 940.0 3.197 3.197 2.630 -0.000 0.000 0.000 3/23520 950.0 3.169 3.169 2.609 -0.000 0.000 0.000 3/23520 960.0 3.141 3.141 2.588 -0.000 0.000 0.000 3/23520 970.0 3.113 3.113 2.568 -0.000 0.000 0.000 3/23520 980.0 3.086 3.086 2.548 -0.000 0.000 0.000 3/23520 990.0 3.060 3.060 2.529 -0.000 0.000 0.000 3/23520 1000.0 3.034 3.034 2.510 -0.000 0.000 0.000 3/23520 Thermal conductivity related properties were written into "kappa-m141410.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:46:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|