----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:24:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 216 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.399708559043972 0.000000000000000 0.000000000000000 b -2.199854279521986 3.810259381379907 0.000000000000000 c 0.000000000000000 0.000000000000000 7.331315440000000 Atomic positions (fractional): *1 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 *2 Mg 0.66666666666667 0.33333333333333 0.62929222635136 24.305 3 Mg 0.33333333333333 0.66666666666667 0.37070777364864 24.305 *4 As 0.33333333333333 0.66666666666667 0.74097353133437 74.922 5 As 0.66666666666667 0.33333333333333 0.25902646866563 74.922 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.399708559043972 0.000000000000000 0.000000000000000 b -2.199854279521986 3.810259381379907 0.000000000000000 c 0.000000000000000 0.000000000000000 7.331315440000000 Atomic positions (fractional): *1 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 1 *2 Mg 0.66666666666667 0.33333333333333 0.62929222635136 24.305 > 2 3 Mg 0.33333333333333 0.66666666666667 0.37070777364864 24.305 > 3 *4 As 0.33333333333333 0.66666666666667 0.74097353133437 74.922 > 4 5 As 0.66666666666667 0.33333333333333 0.25902646866563 74.922 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.199125677131917 0.000000000000000 0.000000000000000 b -6.599562838565959 11.430778144139721 0.000000000000000 c 0.000000000000000 0.000000000000000 14.662630880000000 Atomic positions (fractional): *1 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 1 2 Sr 0.33333333333333 0.00000000000000 0.00000000000000 87.620 > 1 3 Sr 0.66666666666667 0.00000000000000 0.00000000000000 87.620 > 1 4 Sr 0.00000000000000 0.33333333333333 0.00000000000000 87.620 > 1 5 Sr 0.33333333333333 0.33333333333333 0.00000000000000 87.620 > 1 6 Sr 0.66666666666667 0.33333333333333 0.00000000000000 87.620 > 1 7 Sr 0.00000000000000 0.66666666666667 0.00000000000000 87.620 > 1 8 Sr 0.33333333333333 0.66666666666667 0.00000000000000 87.620 > 1 9 Sr 0.66666666666667 0.66666666666667 0.00000000000000 87.620 > 1 10 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 1 11 Sr 0.33333333333333 0.00000000000000 0.50000000000000 87.620 > 1 12 Sr 0.66666666666667 0.00000000000000 0.50000000000000 87.620 > 1 13 Sr 0.00000000000000 0.33333333333333 0.50000000000000 87.620 > 1 14 Sr 0.33333333333333 0.33333333333333 0.50000000000000 87.620 > 1 15 Sr 0.66666666666667 0.33333333333333 0.50000000000000 87.620 > 1 16 Sr 0.00000000000000 0.66666666666667 0.50000000000000 87.620 > 1 17 Sr 0.33333333333333 0.66666666666667 0.50000000000000 87.620 > 1 18 Sr 0.66666666666667 0.66666666666667 0.50000000000000 87.620 > 1 *19 Mg 0.22222222222222 0.11111111111111 0.31464611317568 24.305 > 2 20 Mg 0.55555555555556 0.11111111111111 0.31464611317568 24.305 > 2 21 Mg 0.88888888888889 0.11111111111111 0.31464611317568 24.305 > 2 22 Mg 0.22222222222222 0.44444444444444 0.31464611317568 24.305 > 2 23 Mg 0.55555555555556 0.44444444444444 0.31464611317568 24.305 > 2 24 Mg 0.88888888888889 0.44444444444444 0.31464611317568 24.305 > 2 25 Mg 0.22222222222222 0.77777777777778 0.31464611317568 24.305 > 2 26 Mg 0.55555555555556 0.77777777777778 0.31464611317568 24.305 > 2 27 Mg 0.88888888888889 0.77777777777778 0.31464611317568 24.305 > 2 28 Mg 0.22222222222222 0.11111111111111 0.81464611317568 24.305 > 2 29 Mg 0.55555555555556 0.11111111111111 0.81464611317568 24.305 > 2 30 Mg 0.88888888888889 0.11111111111111 0.81464611317568 24.305 > 2 31 Mg 0.22222222222222 0.44444444444444 0.81464611317568 24.305 > 2 32 Mg 0.55555555555556 0.44444444444444 0.81464611317568 24.305 > 2 33 Mg 0.88888888888889 0.44444444444444 0.81464611317568 24.305 > 2 34 Mg 0.22222222222222 0.77777777777778 0.81464611317568 24.305 > 2 35 Mg 0.55555555555556 0.77777777777778 0.81464611317568 24.305 > 2 36 Mg 0.88888888888889 0.77777777777778 0.81464611317568 24.305 > 2 37 Mg 0.11111111111111 0.22222222222222 0.18535388682432 24.305 > 3 38 Mg 0.44444444444444 0.22222222222222 0.18535388682432 24.305 > 3 39 Mg 0.77777777777778 0.22222222222222 0.18535388682432 24.305 > 3 40 Mg 0.11111111111111 0.55555555555556 0.18535388682432 24.305 > 3 41 Mg 0.44444444444444 0.55555555555556 0.18535388682432 24.305 > 3 42 Mg 0.77777777777778 0.55555555555556 0.18535388682432 24.305 > 3 43 Mg 0.11111111111111 0.88888888888889 0.18535388682432 24.305 > 3 44 Mg 0.44444444444444 0.88888888888889 0.18535388682432 24.305 > 3 45 Mg 0.77777777777778 0.88888888888889 0.18535388682432 24.305 > 3 46 Mg 0.11111111111111 0.22222222222222 0.68535388682432 24.305 > 3 47 Mg 0.44444444444444 0.22222222222222 0.68535388682432 24.305 > 3 48 Mg 0.77777777777778 0.22222222222222 0.68535388682432 24.305 > 3 49 Mg 0.11111111111111 0.55555555555556 0.68535388682432 24.305 > 3 50 Mg 0.44444444444444 0.55555555555556 0.68535388682432 24.305 > 3 51 Mg 0.77777777777778 0.55555555555556 0.68535388682432 24.305 > 3 52 Mg 0.11111111111111 0.88888888888889 0.68535388682432 24.305 > 3 53 Mg 0.44444444444444 0.88888888888889 0.68535388682432 24.305 > 3 54 Mg 0.77777777777778 0.88888888888889 0.68535388682432 24.305 > 3 *55 As 0.11111111111111 0.22222222222222 0.37048676566719 74.922 > 4 56 As 0.44444444444444 0.22222222222222 0.37048676566719 74.922 > 4 57 As 0.77777777777778 0.22222222222222 0.37048676566719 74.922 > 4 58 As 0.11111111111111 0.55555555555556 0.37048676566719 74.922 > 4 59 As 0.44444444444444 0.55555555555556 0.37048676566719 74.922 > 4 60 As 0.77777777777778 0.55555555555556 0.37048676566719 74.922 > 4 61 As 0.11111111111111 0.88888888888889 0.37048676566719 74.922 > 4 62 As 0.44444444444444 0.88888888888889 0.37048676566719 74.922 > 4 63 As 0.77777777777778 0.88888888888889 0.37048676566719 74.922 > 4 64 As 0.11111111111111 0.22222222222222 0.87048676566719 74.922 > 4 65 As 0.44444444444444 0.22222222222222 0.87048676566719 74.922 > 4 66 As 0.77777777777778 0.22222222222222 0.87048676566719 74.922 > 4 67 As 0.11111111111111 0.55555555555556 0.87048676566719 74.922 > 4 68 As 0.44444444444444 0.55555555555556 0.87048676566719 74.922 > 4 69 As 0.77777777777778 0.55555555555556 0.87048676566719 74.922 > 4 70 As 0.11111111111111 0.88888888888889 0.87048676566719 74.922 > 4 71 As 0.44444444444444 0.88888888888889 0.87048676566719 74.922 > 4 72 As 0.77777777777778 0.88888888888889 0.87048676566719 74.922 > 4 73 As 0.22222222222222 0.11111111111111 0.12951323433281 74.922 > 5 74 As 0.55555555555556 0.11111111111111 0.12951323433281 74.922 > 5 75 As 0.88888888888889 0.11111111111111 0.12951323433281 74.922 > 5 76 As 0.22222222222222 0.44444444444444 0.12951323433281 74.922 > 5 77 As 0.55555555555556 0.44444444444444 0.12951323433281 74.922 > 5 78 As 0.88888888888889 0.44444444444444 0.12951323433281 74.922 > 5 79 As 0.22222222222222 0.77777777777778 0.12951323433281 74.922 > 5 80 As 0.55555555555556 0.77777777777778 0.12951323433281 74.922 > 5 81 As 0.88888888888889 0.77777777777778 0.12951323433281 74.922 > 5 82 As 0.22222222222222 0.11111111111111 0.62951323433281 74.922 > 5 83 As 0.55555555555556 0.11111111111111 0.62951323433281 74.922 > 5 84 As 0.88888888888889 0.11111111111111 0.62951323433281 74.922 > 5 85 As 0.22222222222222 0.44444444444444 0.62951323433281 74.922 > 5 86 As 0.55555555555556 0.44444444444444 0.62951323433281 74.922 > 5 87 As 0.88888888888889 0.44444444444444 0.62951323433281 74.922 > 5 88 As 0.22222222222222 0.77777777777778 0.62951323433281 74.922 > 5 89 As 0.55555555555556 0.77777777777778 0.62951323433281 74.922 > 5 90 As 0.88888888888889 0.77777777777778 0.62951323433281 74.922 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.6562598 0.0000000 0.0000000 0.0000000 10.6562598 0.0000000 0.0000000 0.0000000 9.8671689 -------------------------- Born effective charges -------------------------- 1 Sr 2.4945880 0.0000000 0.0000000 0.0000000 2.4945880 0.0000000 0.0000000 0.0000000 2.8320911 2 Mg 1.8641549 -0.0000000 0.0000000 0.0000000 1.8641549 0.0000000 0.0000000 0.0000000 1.6485728 3 Mg 1.8641549 -0.0000000 0.0000000 0.0000000 1.8641549 0.0000000 0.0000000 0.0000000 1.6485728 4 As -3.1114489 -0.0000000 0.0000000 0.0000000 -3.1114489 0.0000000 0.0000000 0.0000000 -3.0646184 5 As -3.1114489 -0.0000000 0.0000000 0.0000000 -3.1114489 0.0000000 0.0000000 0.0000000 -3.0646184 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 270/270 Permutation basis: 2400/2400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 224 Number of blocks in projector: 174 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (224, 218), data: False |-- (56, 53), data: True |-- (66, 66), data: True |-- (102, 99), data: True ----- Solver_atoms: 1 -- 90 / 90 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.092 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.099 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 270/270 Permutation basis: 2400/2400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 224 Number of blocks in projector: 174 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (224, 218), data: False |-- (56, 53), data: True |-- (66, 66), data: True |-- (102, 99), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) 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 04:24:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:24:22]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.399708559043972 0.000000000000000 0.000000000000000 b -2.199854279521986 3.810259381379907 0.000000000000000 c 0.000000000000000 0.000000000000000 7.331315440000000 Atomic positions (fractional): 1 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 2 Mg 0.66666666666667 0.33333333333333 0.62929222635136 24.305 3 Mg 0.33333333333333 0.66666666666667 0.37070777364864 24.305 4 As 0.33333333333333 0.66666666666667 0.74097353133437 74.922 5 As 0.66666666666667 0.33333333333333 0.25902646866563 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.199125677131917 0.000000000000000 0.000000000000000 b -6.599562838565959 11.430778144139721 0.000000000000000 c 0.000000000000000 0.000000000000000 14.662630880000000 Atomic positions (fractional): 1 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 1 2 Sr 0.33333333333333 0.00000000000000 0.00000000000000 87.620 > 1 3 Sr 0.66666666666667 0.00000000000000 0.00000000000000 87.620 > 1 4 Sr 0.00000000000000 0.33333333333333 0.00000000000000 87.620 > 1 5 Sr 0.33333333333333 0.33333333333333 0.00000000000000 87.620 > 1 6 Sr 0.66666666666667 0.33333333333333 0.00000000000000 87.620 > 1 7 Sr 0.00000000000000 0.66666666666667 0.00000000000000 87.620 > 1 8 Sr 0.33333333333333 0.66666666666667 0.00000000000000 87.620 > 1 9 Sr 0.66666666666667 0.66666666666667 0.00000000000000 87.620 > 1 10 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 1 11 Sr 0.33333333333333 0.00000000000000 0.50000000000000 87.620 > 1 12 Sr 0.66666666666667 0.00000000000000 0.50000000000000 87.620 > 1 13 Sr 0.00000000000000 0.33333333333333 0.50000000000000 87.620 > 1 14 Sr 0.33333333333333 0.33333333333333 0.50000000000000 87.620 > 1 15 Sr 0.66666666666667 0.33333333333333 0.50000000000000 87.620 > 1 16 Sr 0.00000000000000 0.66666666666667 0.50000000000000 87.620 > 1 17 Sr 0.33333333333333 0.66666666666667 0.50000000000000 87.620 > 1 18 Sr 0.66666666666667 0.66666666666667 0.50000000000000 87.620 > 1 19 Mg 0.22222222222222 0.11111111111111 0.31464611317568 24.305 > 19 20 Mg 0.55555555555556 0.11111111111111 0.31464611317568 24.305 > 19 21 Mg 0.88888888888889 0.11111111111111 0.31464611317568 24.305 > 19 22 Mg 0.22222222222222 0.44444444444444 0.31464611317568 24.305 > 19 23 Mg 0.55555555555556 0.44444444444444 0.31464611317568 24.305 > 19 24 Mg 0.88888888888889 0.44444444444444 0.31464611317568 24.305 > 19 25 Mg 0.22222222222222 0.77777777777778 0.31464611317568 24.305 > 19 26 Mg 0.55555555555556 0.77777777777778 0.31464611317568 24.305 > 19 27 Mg 0.88888888888889 0.77777777777778 0.31464611317568 24.305 > 19 28 Mg 0.22222222222222 0.11111111111111 0.81464611317568 24.305 > 19 29 Mg 0.55555555555556 0.11111111111111 0.81464611317568 24.305 > 19 30 Mg 0.88888888888889 0.11111111111111 0.81464611317568 24.305 > 19 31 Mg 0.22222222222222 0.44444444444444 0.81464611317568 24.305 > 19 32 Mg 0.55555555555556 0.44444444444444 0.81464611317568 24.305 > 19 33 Mg 0.88888888888889 0.44444444444444 0.81464611317568 24.305 > 19 34 Mg 0.22222222222222 0.77777777777778 0.81464611317568 24.305 > 19 35 Mg 0.55555555555556 0.77777777777778 0.81464611317568 24.305 > 19 36 Mg 0.88888888888889 0.77777777777778 0.81464611317568 24.305 > 19 37 Mg 0.11111111111111 0.22222222222222 0.18535388682432 24.305 > 37 38 Mg 0.44444444444444 0.22222222222222 0.18535388682432 24.305 > 37 39 Mg 0.77777777777778 0.22222222222222 0.18535388682432 24.305 > 37 40 Mg 0.11111111111111 0.55555555555556 0.18535388682432 24.305 > 37 41 Mg 0.44444444444444 0.55555555555556 0.18535388682432 24.305 > 37 42 Mg 0.77777777777778 0.55555555555556 0.18535388682432 24.305 > 37 43 Mg 0.11111111111111 0.88888888888889 0.18535388682432 24.305 > 37 44 Mg 0.44444444444444 0.88888888888889 0.18535388682432 24.305 > 37 45 Mg 0.77777777777778 0.88888888888889 0.18535388682432 24.305 > 37 46 Mg 0.11111111111111 0.22222222222222 0.68535388682432 24.305 > 37 47 Mg 0.44444444444444 0.22222222222222 0.68535388682432 24.305 > 37 48 Mg 0.77777777777778 0.22222222222222 0.68535388682432 24.305 > 37 49 Mg 0.11111111111111 0.55555555555556 0.68535388682432 24.305 > 37 50 Mg 0.44444444444444 0.55555555555556 0.68535388682432 24.305 > 37 51 Mg 0.77777777777778 0.55555555555556 0.68535388682432 24.305 > 37 52 Mg 0.11111111111111 0.88888888888889 0.68535388682432 24.305 > 37 53 Mg 0.44444444444444 0.88888888888889 0.68535388682432 24.305 > 37 54 Mg 0.77777777777778 0.88888888888889 0.68535388682432 24.305 > 37 55 As 0.11111111111111 0.22222222222222 0.37048676566719 74.922 > 55 56 As 0.44444444444444 0.22222222222222 0.37048676566719 74.922 > 55 57 As 0.77777777777778 0.22222222222222 0.37048676566719 74.922 > 55 58 As 0.11111111111111 0.55555555555556 0.37048676566719 74.922 > 55 59 As 0.44444444444444 0.55555555555556 0.37048676566719 74.922 > 55 60 As 0.77777777777778 0.55555555555556 0.37048676566719 74.922 > 55 61 As 0.11111111111111 0.88888888888889 0.37048676566719 74.922 > 55 62 As 0.44444444444444 0.88888888888889 0.37048676566719 74.922 > 55 63 As 0.77777777777778 0.88888888888889 0.37048676566719 74.922 > 55 64 As 0.11111111111111 0.22222222222222 0.87048676566719 74.922 > 55 65 As 0.44444444444444 0.22222222222222 0.87048676566719 74.922 > 55 66 As 0.77777777777778 0.22222222222222 0.87048676566719 74.922 > 55 67 As 0.11111111111111 0.55555555555556 0.87048676566719 74.922 > 55 68 As 0.44444444444444 0.55555555555556 0.87048676566719 74.922 > 55 69 As 0.77777777777778 0.55555555555556 0.87048676566719 74.922 > 55 70 As 0.11111111111111 0.88888888888889 0.87048676566719 74.922 > 55 71 As 0.44444444444444 0.88888888888889 0.87048676566719 74.922 > 55 72 As 0.77777777777778 0.88888888888889 0.87048676566719 74.922 > 55 73 As 0.22222222222222 0.11111111111111 0.12951323433281 74.922 > 73 74 As 0.55555555555556 0.11111111111111 0.12951323433281 74.922 > 73 75 As 0.88888888888889 0.11111111111111 0.12951323433281 74.922 > 73 76 As 0.22222222222222 0.44444444444444 0.12951323433281 74.922 > 73 77 As 0.55555555555556 0.44444444444444 0.12951323433281 74.922 > 73 78 As 0.88888888888889 0.44444444444444 0.12951323433281 74.922 > 73 79 As 0.22222222222222 0.77777777777778 0.12951323433281 74.922 > 73 80 As 0.55555555555556 0.77777777777778 0.12951323433281 74.922 > 73 81 As 0.88888888888889 0.77777777777778 0.12951323433281 74.922 > 73 82 As 0.22222222222222 0.11111111111111 0.62951323433281 74.922 > 73 83 As 0.55555555555556 0.11111111111111 0.62951323433281 74.922 > 73 84 As 0.88888888888889 0.11111111111111 0.62951323433281 74.922 > 73 85 As 0.22222222222222 0.44444444444444 0.62951323433281 74.922 > 73 86 As 0.55555555555556 0.44444444444444 0.62951323433281 74.922 > 73 87 As 0.88888888888889 0.44444444444444 0.62951323433281 74.922 > 73 88 As 0.22222222222222 0.77777777777778 0.62951323433281 74.922 > 73 89 As 0.55555555555556 0.77777777777778 0.62951323433281 74.922 > 73 90 As 0.88888888888889 0.77777777777778 0.62951323433281 74.922 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.6562598 0.0000000 0.0000000 0.0000000 10.6562598 0.0000000 0.0000000 0.0000000 9.8671689 -------------------------- Born effective charges -------------------------- 1 Sr 2.4945880 0.0000000 0.0000000 0.0000000 2.4945880 0.0000000 0.0000000 0.0000000 2.8320911 2 Mg 1.8641549 -0.0000000 0.0000000 0.0000000 1.8641549 0.0000000 0.0000000 0.0000000 1.6485728 3 Mg 1.8641549 -0.0000000 0.0000000 0.0000000 1.8641549 0.0000000 0.0000000 0.0000000 1.6485728 4 As -3.1114489 -0.0000000 0.0000000 0.0000000 -3.1114489 0.0000000 0.0000000 0.0000000 -3.0646184 5 As -3.1114489 -0.0000000 0.0000000 0.0000000 -3.1114489 0.0000000 0.0000000 0.0000000 -3.0646184 ---------------------------------------------------------------------------- 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[ 19, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (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 04:24:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:24:26]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.399708559043972 0.000000000000000 0.000000000000000 b -2.199854279521986 3.810259381379907 0.000000000000000 c 0.000000000000000 0.000000000000000 7.331315440000000 Atomic positions (fractional): 1 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 2 Mg 0.66666666666667 0.33333333333333 0.62929222635136 24.305 3 Mg 0.33333333333333 0.66666666666667 0.37070777364864 24.305 4 As 0.33333333333333 0.66666666666667 0.74097353133437 74.922 5 As 0.66666666666667 0.33333333333333 0.25902646866563 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.199125677131917 0.000000000000000 0.000000000000000 b -6.599562838565959 11.430778144139721 0.000000000000000 c 0.000000000000000 0.000000000000000 14.662630880000000 Atomic positions (fractional): 1 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 1 2 Sr 0.33333333333333 0.00000000000000 0.00000000000000 87.620 > 1 3 Sr 0.66666666666667 0.00000000000000 0.00000000000000 87.620 > 1 4 Sr 0.00000000000000 0.33333333333333 0.00000000000000 87.620 > 1 5 Sr 0.33333333333333 0.33333333333333 0.00000000000000 87.620 > 1 6 Sr 0.66666666666667 0.33333333333333 0.00000000000000 87.620 > 1 7 Sr 0.00000000000000 0.66666666666667 0.00000000000000 87.620 > 1 8 Sr 0.33333333333333 0.66666666666667 0.00000000000000 87.620 > 1 9 Sr 0.66666666666667 0.66666666666667 0.00000000000000 87.620 > 1 10 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 1 11 Sr 0.33333333333333 0.00000000000000 0.50000000000000 87.620 > 1 12 Sr 0.66666666666667 0.00000000000000 0.50000000000000 87.620 > 1 13 Sr 0.00000000000000 0.33333333333333 0.50000000000000 87.620 > 1 14 Sr 0.33333333333333 0.33333333333333 0.50000000000000 87.620 > 1 15 Sr 0.66666666666667 0.33333333333333 0.50000000000000 87.620 > 1 16 Sr 0.00000000000000 0.66666666666667 0.50000000000000 87.620 > 1 17 Sr 0.33333333333333 0.66666666666667 0.50000000000000 87.620 > 1 18 Sr 0.66666666666667 0.66666666666667 0.50000000000000 87.620 > 1 19 Mg 0.22222222222222 0.11111111111111 0.31464611317568 24.305 > 19 20 Mg 0.55555555555556 0.11111111111111 0.31464611317568 24.305 > 19 21 Mg 0.88888888888889 0.11111111111111 0.31464611317568 24.305 > 19 22 Mg 0.22222222222222 0.44444444444444 0.31464611317568 24.305 > 19 23 Mg 0.55555555555556 0.44444444444444 0.31464611317568 24.305 > 19 24 Mg 0.88888888888889 0.44444444444444 0.31464611317568 24.305 > 19 25 Mg 0.22222222222222 0.77777777777778 0.31464611317568 24.305 > 19 26 Mg 0.55555555555556 0.77777777777778 0.31464611317568 24.305 > 19 27 Mg 0.88888888888889 0.77777777777778 0.31464611317568 24.305 > 19 28 Mg 0.22222222222222 0.11111111111111 0.81464611317568 24.305 > 19 29 Mg 0.55555555555556 0.11111111111111 0.81464611317568 24.305 > 19 30 Mg 0.88888888888889 0.11111111111111 0.81464611317568 24.305 > 19 31 Mg 0.22222222222222 0.44444444444444 0.81464611317568 24.305 > 19 32 Mg 0.55555555555556 0.44444444444444 0.81464611317568 24.305 > 19 33 Mg 0.88888888888889 0.44444444444444 0.81464611317568 24.305 > 19 34 Mg 0.22222222222222 0.77777777777778 0.81464611317568 24.305 > 19 35 Mg 0.55555555555556 0.77777777777778 0.81464611317568 24.305 > 19 36 Mg 0.88888888888889 0.77777777777778 0.81464611317568 24.305 > 19 37 Mg 0.11111111111111 0.22222222222222 0.18535388682432 24.305 > 37 38 Mg 0.44444444444444 0.22222222222222 0.18535388682432 24.305 > 37 39 Mg 0.77777777777778 0.22222222222222 0.18535388682432 24.305 > 37 40 Mg 0.11111111111111 0.55555555555556 0.18535388682432 24.305 > 37 41 Mg 0.44444444444444 0.55555555555556 0.18535388682432 24.305 > 37 42 Mg 0.77777777777778 0.55555555555556 0.18535388682432 24.305 > 37 43 Mg 0.11111111111111 0.88888888888889 0.18535388682432 24.305 > 37 44 Mg 0.44444444444444 0.88888888888889 0.18535388682432 24.305 > 37 45 Mg 0.77777777777778 0.88888888888889 0.18535388682432 24.305 > 37 46 Mg 0.11111111111111 0.22222222222222 0.68535388682432 24.305 > 37 47 Mg 0.44444444444444 0.22222222222222 0.68535388682432 24.305 > 37 48 Mg 0.77777777777778 0.22222222222222 0.68535388682432 24.305 > 37 49 Mg 0.11111111111111 0.55555555555556 0.68535388682432 24.305 > 37 50 Mg 0.44444444444444 0.55555555555556 0.68535388682432 24.305 > 37 51 Mg 0.77777777777778 0.55555555555556 0.68535388682432 24.305 > 37 52 Mg 0.11111111111111 0.88888888888889 0.68535388682432 24.305 > 37 53 Mg 0.44444444444444 0.88888888888889 0.68535388682432 24.305 > 37 54 Mg 0.77777777777778 0.88888888888889 0.68535388682432 24.305 > 37 55 As 0.11111111111111 0.22222222222222 0.37048676566719 74.922 > 55 56 As 0.44444444444444 0.22222222222222 0.37048676566719 74.922 > 55 57 As 0.77777777777778 0.22222222222222 0.37048676566719 74.922 > 55 58 As 0.11111111111111 0.55555555555556 0.37048676566719 74.922 > 55 59 As 0.44444444444444 0.55555555555556 0.37048676566719 74.922 > 55 60 As 0.77777777777778 0.55555555555556 0.37048676566719 74.922 > 55 61 As 0.11111111111111 0.88888888888889 0.37048676566719 74.922 > 55 62 As 0.44444444444444 0.88888888888889 0.37048676566719 74.922 > 55 63 As 0.77777777777778 0.88888888888889 0.37048676566719 74.922 > 55 64 As 0.11111111111111 0.22222222222222 0.87048676566719 74.922 > 55 65 As 0.44444444444444 0.22222222222222 0.87048676566719 74.922 > 55 66 As 0.77777777777778 0.22222222222222 0.87048676566719 74.922 > 55 67 As 0.11111111111111 0.55555555555556 0.87048676566719 74.922 > 55 68 As 0.44444444444444 0.55555555555556 0.87048676566719 74.922 > 55 69 As 0.77777777777778 0.55555555555556 0.87048676566719 74.922 > 55 70 As 0.11111111111111 0.88888888888889 0.87048676566719 74.922 > 55 71 As 0.44444444444444 0.88888888888889 0.87048676566719 74.922 > 55 72 As 0.77777777777778 0.88888888888889 0.87048676566719 74.922 > 55 73 As 0.22222222222222 0.11111111111111 0.12951323433281 74.922 > 73 74 As 0.55555555555556 0.11111111111111 0.12951323433281 74.922 > 73 75 As 0.88888888888889 0.11111111111111 0.12951323433281 74.922 > 73 76 As 0.22222222222222 0.44444444444444 0.12951323433281 74.922 > 73 77 As 0.55555555555556 0.44444444444444 0.12951323433281 74.922 > 73 78 As 0.88888888888889 0.44444444444444 0.12951323433281 74.922 > 73 79 As 0.22222222222222 0.77777777777778 0.12951323433281 74.922 > 73 80 As 0.55555555555556 0.77777777777778 0.12951323433281 74.922 > 73 81 As 0.88888888888889 0.77777777777778 0.12951323433281 74.922 > 73 82 As 0.22222222222222 0.11111111111111 0.62951323433281 74.922 > 73 83 As 0.55555555555556 0.11111111111111 0.62951323433281 74.922 > 73 84 As 0.88888888888889 0.11111111111111 0.62951323433281 74.922 > 73 85 As 0.22222222222222 0.44444444444444 0.62951323433281 74.922 > 73 86 As 0.55555555555556 0.44444444444444 0.62951323433281 74.922 > 73 87 As 0.88888888888889 0.44444444444444 0.62951323433281 74.922 > 73 88 As 0.22222222222222 0.77777777777778 0.62951323433281 74.922 > 73 89 As 0.55555555555556 0.77777777777778 0.62951323433281 74.922 > 73 90 As 0.88888888888889 0.77777777777778 0.62951323433281 74.922 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.6562598 0.0000000 0.0000000 0.0000000 10.6562598 0.0000000 0.0000000 0.0000000 9.8671689 -------------------------- Born effective charges -------------------------- 1 Sr 2.4945880 0.0000000 0.0000000 0.0000000 2.4945880 0.0000000 0.0000000 0.0000000 2.8320911 2 Mg 1.8641549 -0.0000000 0.0000000 0.0000000 1.8641549 0.0000000 0.0000000 0.0000000 1.6485728 3 Mg 1.8641549 -0.0000000 0.0000000 0.0000000 1.8641549 0.0000000 0.0000000 0.0000000 1.6485728 4 As -3.1114489 -0.0000000 0.0000000 0.0000000 -3.1114489 0.0000000 0.0000000 0.0000000 -3.0646184 5 As -3.1114489 -0.0000000 0.0000000 0.0000000 -3.1114489 0.0000000 0.0000000 0.0000000 -3.0646184 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 13 13 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.84, Number of G-points: 313, Lambda: 0.28 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/126) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 3.197 ( 0.000 0.000 0.000) 0.000 3.197 ( 0.000 0.000 0.000) 0.000 3.424 ( 0.000 0.000 0.000) 0.000 3.424 ( 0.000 0.000 0.000) 0.000 4.266 ( 0.000 0.000 0.000) 0.000 4.900 ( 0.000 0.000 0.000) 0.000 7.372 ( 0.000 0.000 0.000) 0.000 7.400 ( 0.000 0.000 0.000) 0.000 7.400 ( 0.000 0.000 0.000) 0.000 7.977 ( 0.000 0.000 0.000) 0.000 7.977 ( 0.000 0.000 0.000) 0.000 7.982 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/126) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.521 ( 22.212 12.824 -3.973) 25.954 0.658 ( 27.833 16.069 -4.404) 32.439 0.989 ( 41.882 24.181 4.922) 48.611 3.217 ( 1.619 0.935 5.094) 5.427 3.264 ( 5.418 3.128 -4.524) 7.721 3.420 ( -0.144 -0.083 -3.385) 3.389 3.746 ( 1.036 0.598 3.209) 3.424 4.254 ( -0.872 -0.504 1.522) 1.825 4.895 ( -0.416 -0.240 -0.029) 0.481 7.302 ( -5.746 -3.317 0.075) 6.635 7.388 ( -1.123 -0.648 0.599) 1.428 7.669 ( -14.154 -8.172 0.732) 16.360 7.970 ( -0.604 -0.349 -0.899) 1.138 8.239 ( 9.672 5.584 4.540) 12.056 8.604 ( 3.269 1.887 -5.709) 6.844 ======================= Grid point 2 (3/126) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( 21.446 12.382 -4.631) 25.193 1.289 ( 26.137 15.090 -4.857) 30.569 1.938 ( 39.194 22.629 5.241) 45.560 3.256 ( 0.987 0.570 11.886) 11.941 3.417 ( 6.711 3.875 -8.964) 11.849 3.435 ( 2.112 1.219 -8.860) 9.189 3.773 ( 0.973 0.562 7.016) 7.105 4.240 ( 0.258 0.149 2.680) 2.697 4.884 ( -0.401 -0.232 -0.240) 0.522 7.121 ( -9.582 -5.532 0.688) 11.086 7.334 ( -14.002 -8.084 -0.225) 16.170 7.342 ( -3.039 -1.755 0.794) 3.598 7.950 ( -1.113 -0.643 -1.172) 1.740 8.422 ( 5.961 3.441 7.929) 10.500 8.702 ( 4.747 2.741 -9.189) 10.699 ======================= Grid point 3 (4/126) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.515 ( 19.942 11.513 -5.600) 23.698 1.867 ( 23.250 13.424 -5.662) 27.438 2.785 ( 32.153 18.564 5.350) 37.511 3.242 ( -2.020 -1.167 12.419) 12.636 3.536 ( 6.221 3.591 -8.474) 11.109 3.540 ( 3.880 2.240 -10.407) 11.330 3.778 ( -0.722 -0.417 10.020) 10.054 4.305 ( 5.828 3.365 2.519) 7.185 4.879 ( -0.008 -0.005 -0.812) 0.812 6.852 ( -13.208 -7.626 1.156) 15.295 7.052 ( -9.909 -5.721 -1.872) 11.594 7.242 ( -5.539 -3.198 0.489) 6.415 7.920 ( -1.391 -0.803 -0.676) 1.743 8.516 ( 2.179 1.258 7.859) 8.252 8.809 ( 4.154 2.399 -8.386) 9.661 ======================= Grid point 4 (5/126) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.954 ( 17.570 10.144 -6.720) 21.373 2.361 ( 18.851 10.883 -6.745) 22.788 3.171 ( -4.028 -2.326 10.607) 11.582 3.286 ( 7.694 4.442 -2.219) 9.157 3.634 ( 0.842 0.486 11.760) 11.800 3.702 ( 7.546 4.357 -5.757) 10.443 3.840 ( 12.913 7.455 -1.708) 15.008 4.495 ( 9.551 5.514 1.637) 11.149 4.888 ( 1.021 0.590 -1.773) 2.129 6.546 ( -12.160 -7.020 0.054) 14.041 6.856 ( -7.229 -4.174 -1.644) 8.508 7.092 ( -7.001 -4.042 0.070) 8.085 7.886 ( -1.545 -0.892 0.040) 1.785 8.531 ( -0.745 -0.430 5.819) 5.882 8.886 ( 2.421 1.398 -5.668) 6.320 ======================= Grid point 5 (6/126) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.329 ( 14.478 8.359 -7.724) 18.416 2.729 ( 12.261 7.079 -7.044) 15.814 3.054 ( -5.992 -3.459 9.575) 11.813 3.319 ( -1.149 -0.663 -6.169) 6.310 3.585 ( -2.545 -1.469 15.262) 15.543 3.866 ( 6.120 3.533 -3.473) 7.874 4.206 ( 12.419 7.170 -0.326) 14.344 4.713 ( 8.518 4.918 1.580) 9.962 4.941 ( 3.522 2.034 -2.696) 4.880 6.320 ( -6.608 -3.815 -0.587) 7.653 6.702 ( -6.187 -3.572 -0.856) 7.195 6.935 ( -5.925 -3.421 -0.113) 6.843 7.851 ( -1.396 -0.806 0.377) 1.655 8.494 ( -2.041 -1.178 3.412) 4.146 8.924 ( 0.902 0.521 -3.060) 3.232 ======================= Grid point 6 (7/126) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.622 ( 10.178 5.876 -7.501) 13.942 2.894 ( -7.302 -4.216 8.024) 11.639 2.919 ( 3.985 2.301 -3.398) 5.721 3.294 ( -0.662 -0.382 -2.816) 2.918 3.549 ( -0.587 -0.339 6.990) 7.022 3.969 ( 2.367 1.366 -1.180) 2.977 4.368 ( 2.587 1.493 -0.130) 2.990 4.866 ( 4.001 2.310 1.412) 4.831 5.015 ( 1.758 1.015 -1.902) 2.782 6.250 ( -0.119 -0.069 -0.373) 0.398 6.576 ( -3.862 -2.230 -0.135) 4.462 6.835 ( -2.322 -1.340 -0.065) 2.682 7.826 ( -0.591 -0.341 0.201) 0.711 8.454 ( -1.073 -0.620 1.094) 1.653 8.935 ( 0.163 0.094 -0.941) 0.959 ======================= Grid point 14 (8/126) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( 12.659 21.925 0.000) 25.317 1.142 ( 15.742 27.265 0.000) 31.483 1.682 ( 22.887 39.641 0.000) 45.773 3.264 ( 1.950 3.377 0.000) 3.900 3.342 ( 1.480 2.564 0.000) 2.960 3.441 ( 2.135 3.699 0.000) 4.271 3.768 ( 0.779 1.350 0.000) 1.559 4.239 ( -0.410 -0.711 0.000) 0.821 4.887 ( -0.268 -0.464 0.000) 0.535 7.180 ( -4.813 -8.337 0.000) 9.626 7.341 ( -3.604 -6.243 0.000) 7.209 7.441 ( -6.096 -10.559 0.000) 12.192 7.957 ( -0.529 -0.917 0.000) 1.059 8.395 ( 4.631 8.021 0.000) 9.262 8.658 ( 1.885 3.264 0.000) 3.769 ======================= Grid point 15 (9/126) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( 15.903 18.698 -2.693) 24.694 1.693 ( 17.584 22.874 -3.154) 29.024 2.487 ( 27.392 29.677 3.101) 40.505 3.296 ( -3.215 2.672 12.580) 13.257 3.404 ( 6.945 -0.633 -11.615) 13.548 3.548 ( 2.647 5.147 -4.562) 7.370 3.795 ( 0.265 1.868 4.852) 5.206 4.253 ( 2.648 1.622 1.479) 3.440 4.879 ( -0.148 -0.244 -0.302) 0.416 6.974 ( -9.302 -8.583 0.889) 12.688 7.097 ( -7.578 -13.218 -0.941) 15.265 7.322 ( -4.691 -1.818 0.265) 5.038 7.935 ( -0.962 -0.831 -0.484) 1.361 8.521 ( 1.466 5.471 5.895) 8.175 8.734 ( 4.598 0.314 -6.360) 7.854 ======================= Grid point 16 (10/126) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.805 ( 15.178 16.654 -4.467) 22.971 2.200 ( 16.153 18.514 -5.121) 25.098 3.145 ( 16.994 14.162 2.760) 22.293 3.240 ( -4.208 0.634 9.089) 10.036 3.566 ( 10.870 4.989 -6.493) 13.609 3.615 ( 1.823 0.782 0.559) 2.061 3.823 ( 0.272 5.895 2.694) 6.487 4.383 ( 8.271 4.362 1.412) 9.457 4.879 ( 0.387 0.027 -1.020) 1.092 6.688 ( -12.391 -8.153 0.647) 14.847 6.877 ( -4.345 -10.603 -1.499) 11.556 7.198 ( -7.251 -1.952 0.068) 7.510 7.908 ( -1.364 -0.399 -0.157) 1.429 8.556 ( -1.622 2.195 6.266) 6.834 8.814 ( 5.117 -1.916 -6.359) 8.384 ======================= Grid point 17 (11/126) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.209 ( 12.781 14.585 -5.947) 20.284 2.614 ( 12.197 13.447 -6.449) 19.266 3.142 ( -6.057 -0.590 9.267) 11.087 3.321 ( 0.528 -0.242 -5.868) 5.896 3.608 ( -1.264 -1.329 12.169) 12.306 3.835 ( 5.663 8.669 -1.497) 10.462 4.043 ( 14.094 10.116 -1.707) 17.433 4.595 ( 9.968 4.273 1.219) 10.913 4.903 ( 2.248 0.872 -2.074) 3.181 6.416 ( -9.799 -5.724 -0.194) 11.350 6.715 ( -3.170 -9.019 -0.999) 9.611 7.042 ( -7.970 -1.539 -0.154) 8.119 7.879 ( -1.803 0.283 0.257) 1.843 8.522 ( -2.720 -0.653 4.170) 5.022 8.867 ( 3.898 -3.206 -3.931) 6.398 ======================= Grid point 18 (12/126) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.540 ( 9.611 12.103 -6.996) 16.964 2.879 ( 5.689 7.288 -5.211) 10.613 3.010 ( -8.228 -0.785 8.388) 11.776 3.300 ( -0.870 -1.213 -4.617) 4.853 3.579 ( -1.669 1.525 10.420) 10.663 3.977 ( 1.721 7.131 -1.542) 7.496 4.300 ( 6.860 1.990 -0.367) 7.152 4.792 ( 7.702 3.004 1.834) 8.468 4.972 ( 3.550 0.674 -2.709) 4.516 6.260 ( -2.935 -2.248 -0.365) 3.714 6.578 ( -2.579 -7.769 -0.343) 8.193 6.909 ( -5.830 0.183 -0.149) 5.834 7.854 ( -1.822 1.130 0.299) 2.165 8.465 ( -1.895 -1.713 1.968) 3.224 8.889 ( 2.836 -3.834 -1.751) 5.080 ======================= Grid point 19 (13/126) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.749 ( -2.728 4.724 -0.000) 5.455 2.866 ( -1.676 2.902 0.000) 3.351 2.969 ( -1.546 2.678 0.000) 3.093 3.285 ( 0.309 -0.535 0.000) 0.617 3.576 ( -1.726 2.990 0.000) 3.453 4.030 ( -2.626 4.548 0.000) 5.252 4.360 ( 1.256 -2.176 -0.000) 2.512 4.889 ( 0.113 -0.197 -0.000) 0.227 5.002 ( 1.279 -2.216 0.000) 2.559 6.240 ( 0.582 -1.007 -0.000) 1.163 6.502 ( 2.467 -4.273 0.000) 4.934 6.857 ( -1.615 2.798 -0.000) 3.231 7.843 ( -1.097 1.900 0.000) 2.193 8.437 ( 0.497 -0.860 -0.000) 0.993 8.893 ( 2.347 -4.066 0.000) 4.695 ======================= Grid point 29 (14/126) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.756 ( 11.926 20.657 0.000) 23.853 2.159 ( 12.977 22.477 0.000) 25.955 3.053 ( 13.427 23.257 0.000) 26.855 3.300 ( -1.319 -2.284 0.000) 2.638 3.474 ( 5.090 8.816 0.000) 10.180 3.607 ( 0.486 0.841 0.000) 0.971 3.860 ( 2.726 4.721 0.000) 5.451 4.326 ( 3.327 5.762 0.000) 6.654 4.876 ( -0.024 -0.041 0.000) 0.048 6.789 ( -5.949 -10.304 0.000) 11.899 6.828 ( -7.047 -12.206 0.000) 14.095 7.259 ( -2.606 -4.514 0.000) 5.213 7.918 ( -0.449 -0.778 0.000) 0.898 8.612 ( 1.524 2.640 0.000) 3.049 8.723 ( -0.404 -0.700 0.000) 0.809 ======================= Grid point 30 (15/126) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.163 ( 11.691 18.157 -2.124) 21.699 2.575 ( 10.805 17.726 -2.911) 20.962 3.234 ( -4.097 -0.365 6.647) 7.817 3.299 ( 2.325 1.440 -4.648) 5.393 3.609 ( 0.034 -0.021 3.851) 3.851 3.778 ( 12.155 13.694 0.318) 18.313 3.996 ( 4.674 10.305 -1.174) 11.376 4.477 ( 7.391 4.864 0.461) 8.860 4.883 ( 0.838 0.427 -0.773) 1.217 6.536 ( -10.718 -6.742 0.378) 12.667 6.649 ( -1.522 -11.585 -0.781) 11.710 7.143 ( -5.596 -3.679 -0.075) 6.697 7.905 ( -0.653 0.152 0.096) 0.677 8.594 ( -5.157 1.540 4.040) 6.729 8.738 ( 5.062 -5.296 -4.004) 8.349 ======================= Grid point 31 (16/126) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.518 ( 9.307 15.317 -3.867) 18.335 2.873 ( 5.943 11.355 -4.079) 13.450 3.145 ( -6.431 0.964 7.068) 9.605 3.296 ( -0.493 -2.026 -5.128) 5.536 3.622 ( -0.205 3.239 7.013) 7.727 4.034 ( 3.587 10.632 0.909) 11.258 4.199 ( 6.727 4.890 -1.861) 8.522 4.665 ( 9.248 2.656 1.206) 9.697 4.922 ( 2.705 0.820 -1.895) 3.403 6.318 ( -7.204 -3.983 0.076) 8.232 6.520 ( -1.044 -9.829 -0.452) 9.895 7.009 ( -5.805 -1.942 -0.145) 6.123 7.897 ( -1.185 1.495 0.233) 1.922 8.504 ( -4.704 -0.987 2.166) 5.272 8.767 ( 4.774 -6.297 -2.076) 8.171 ======================= Grid point 32 (17/126) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.790 ( 5.820 11.725 -4.935) 13.990 2.981 ( -4.396 1.913 2.646) 5.477 3.051 ( -4.483 5.428 1.585) 7.217 3.272 ( 0.045 -1.435 -2.197) 2.624 3.658 ( -1.878 6.206 3.498) 7.368 4.147 ( -2.216 9.538 0.298) 9.797 4.289 ( 3.333 -2.868 -0.944) 4.497 4.835 ( 7.040 1.159 1.865) 7.375 4.951 ( 0.748 -3.005 -2.199) 3.798 6.224 ( -0.813 -1.429 0.059) 1.645 6.419 ( 0.302 -7.430 -0.131) 7.438 6.921 ( -3.098 0.628 -0.070) 3.162 7.894 ( -1.653 2.674 0.124) 3.146 8.433 ( -1.685 -1.162 0.633) 2.143 8.779 ( 4.162 -6.709 -0.597) 7.918 ======================= Grid point 43 (18/126) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.514 ( 9.342 16.182 0.000) 18.685 2.883 ( 6.945 12.030 0.000) 13.891 3.221 ( -0.450 -0.779 0.000) 0.899 3.282 ( -1.303 -2.256 0.000) 2.605 3.642 ( 2.026 3.508 0.000) 4.051 4.036 ( 6.382 11.054 0.000) 12.764 4.191 ( 4.479 7.758 0.000) 8.958 4.579 ( 3.111 5.389 0.000) 6.223 4.902 ( 0.830 1.438 0.000) 1.661 6.405 ( -4.468 -7.739 0.000) 8.936 6.437 ( -4.344 -7.523 0.000) 8.687 7.053 ( -2.809 -4.865 0.000) 5.618 7.916 ( 0.520 0.900 0.000) 1.039 8.606 ( -2.519 -4.364 0.000) 5.039 8.625 ( -0.887 -1.537 0.000) 1.774 ======================= Grid point 44 (19/126) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.801 ( 6.724 12.174 -1.797) 14.023 3.039 ( 0.966 4.712 -0.248) 4.816 3.187 ( -4.626 2.479 4.754) 7.081 3.251 ( 0.863 -1.555 -4.264) 4.620 3.741 ( 1.595 8.052 1.770) 8.397 4.186 ( 3.213 0.140 1.552) 3.571 4.303 ( -0.583 9.530 -1.985) 9.752 4.703 ( 7.238 1.309 1.017) 7.425 4.918 ( 0.133 -1.823 -1.043) 2.105 6.255 ( -4.762 -2.302 0.349) 5.300 6.336 ( 0.282 -7.836 -0.335) 7.848 6.965 ( -2.643 -2.192 -0.043) 3.434 7.938 ( -0.089 2.342 0.087) 2.345 8.486 ( -5.390 -0.750 0.674) 5.484 8.631 ( 4.203 -6.639 -0.685) 7.887 ======================= Grid point 45 (20/126) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.968 ( -2.393 4.144 -0.000) 4.785 3.021 ( -2.216 3.839 -0.000) 4.433 3.156 ( -1.732 3.001 0.000) 3.465 3.256 ( -0.480 0.831 0.000) 0.960 3.808 ( -4.503 7.799 0.000) 9.005 4.196 ( 3.270 -5.663 -0.000) 6.540 4.353 ( -5.931 10.273 0.000) 11.862 4.830 ( 1.874 -3.245 -0.000) 3.747 4.860 ( 2.287 -3.962 0.000) 4.575 6.205 ( 0.133 -0.231 -0.000) 0.267 6.294 ( 2.772 -4.802 0.000) 5.545 6.929 ( -0.120 0.207 -0.000) 0.239 7.951 ( -1.487 2.575 0.000) 2.974 8.431 ( -0.729 1.263 0.000) 1.458 8.634 ( 4.138 -7.167 -0.000) 8.276 ======================= Grid point 58 (21/126) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.993 ( 3.693 6.396 0.000) 7.386 3.088 ( 0.560 0.970 0.000) 1.120 3.159 ( -1.853 -3.209 0.000) 3.706 3.287 ( 1.347 2.333 0.000) 2.694 3.915 ( 4.677 8.101 0.000) 9.354 4.110 ( -3.299 -5.715 0.000) 6.599 4.498 ( 4.074 7.057 0.000) 8.149 4.735 ( 1.520 2.634 0.000) 3.041 4.837 ( -3.308 -5.730 0.000) 6.616 6.222 ( -1.260 -2.183 0.000) 2.521 6.226 ( -0.884 -1.532 0.000) 1.769 6.931 ( -0.558 -0.966 0.000) 1.115 7.980 ( 0.809 1.402 0.000) 1.619 8.474 ( -0.283 -0.490 0.000) 0.565 8.527 ( -1.670 -2.892 0.000) 3.339 ======================= Grid point 181 (22/126) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( -0.000 0.000 31.880) 31.880 0.632 ( 0.000 0.000 31.880) 31.880 0.938 ( 0.000 -0.000 47.524) 47.524 3.011 ( 0.000 -0.000 -14.528) 14.528 3.011 ( 0.000 0.000 -14.528) 14.528 3.547 ( 0.000 0.000 8.070) 8.070 3.547 ( 0.000 0.000 8.070) 8.070 4.653 ( 0.000 0.000 -20.634) 20.634 5.303 ( 0.000 0.000 6.591) 6.591 7.405 ( 0.000 -0.000 0.432) 0.432 7.405 ( -0.000 0.000 0.432) 0.432 7.407 ( -0.000 0.000 3.251) 3.251 7.974 ( 0.000 0.000 -0.298) 0.298 7.974 ( 0.000 0.000 -0.298) 0.298 8.703 ( -0.000 0.000 0.970) 0.970 ======================= Grid point 182 (23/126) ======================= q-point: ( 0.08 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( 12.232 7.062 23.066) 27.047 0.767 ( 14.971 8.644 20.137) 26.540 1.451 ( 32.260 18.625 32.835) 49.656 3.042 ( 3.413 1.970 -16.394) 16.861 3.080 ( 3.911 2.258 -13.413) 14.153 3.529 ( -1.002 -0.579 8.668) 8.745 3.696 ( 8.944 5.164 1.965) 10.513 4.476 ( -11.284 -6.515 -5.111) 13.996 4.972 ( -8.597 -4.964 11.936) 15.525 7.278 ( -5.493 -3.171 -1.193) 6.454 7.402 ( -0.925 -0.534 0.661) 1.256 7.692 ( -7.998 -4.618 1.235) 9.318 7.953 ( -1.009 -0.583 -0.777) 1.401 8.046 ( 17.159 9.907 -11.177) 22.748 8.681 ( -1.161 -0.671 6.091) 6.236 ======================= Grid point 183 (24/126) ======================= q-point: ( 0.15 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( 16.897 9.756 12.372) 23.103 1.233 ( 22.413 12.940 3.203) 26.078 2.246 ( 34.496 19.916 22.394) 45.696 3.144 ( 4.883 2.819 -17.335) 18.229 3.192 ( 5.603 3.235 -12.694) 14.248 3.501 ( -1.318 -0.761 9.755) 9.873 3.875 ( 5.955 3.438 4.042) 7.976 4.310 ( -2.633 -1.520 -0.376) 3.063 4.874 ( -2.161 -1.248 0.706) 2.593 7.112 ( -8.565 -4.945 -0.983) 9.939 7.355 ( -3.244 -1.873 0.423) 3.770 7.367 ( -15.868 -9.161 2.642) 18.512 7.930 ( -0.903 -0.521 -0.706) 1.259 8.425 ( 13.335 7.699 -8.943) 17.807 8.671 ( 0.147 0.085 7.953) 7.955 ======================= Grid point 184 (25/126) ======================= q-point: ( 0.23 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( 16.983 9.805 5.554) 20.381 1.750 ( 21.327 12.313 -4.078) 24.962 2.975 ( 22.986 13.271 9.603) 28.226 3.288 ( 11.402 6.583 -11.154) 17.255 3.317 ( 3.667 2.117 -10.147) 10.995 3.489 ( 1.586 0.916 8.935) 9.120 3.961 ( 1.219 0.704 7.439) 7.571 4.344 ( 5.225 3.017 0.352) 6.043 4.837 ( -1.121 -0.647 -2.884) 3.161 6.871 ( -12.661 -7.310 0.423) 14.625 7.030 ( -11.656 -6.730 -0.049) 13.459 7.248 ( -5.786 -3.341 0.140) 6.683 7.910 ( -0.910 -0.526 -0.331) 1.102 8.620 ( 1.385 0.800 -6.521) 6.714 8.725 ( 6.534 3.772 8.986) 11.734 ======================= Grid point 185 (26/126) ======================= q-point: ( 0.31 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.894 ( 15.227 8.791 0.658) 17.595 2.207 ( 17.589 10.155 -7.810) 21.760 3.164 ( 1.138 0.657 -9.954) 10.040 3.313 ( -2.989 -1.726 1.829) 3.907 3.615 ( 7.791 4.498 -1.179) 9.073 3.797 ( 23.471 13.551 6.733) 27.926 3.943 ( -1.955 -1.129 9.326) 9.596 4.519 ( 8.816 5.090 0.472) 10.190 4.828 ( 0.787 0.454 -4.115) 4.214 6.557 ( -12.815 -7.399 0.882) 14.823 6.820 ( -7.235 -4.177 -1.710) 8.528 7.096 ( -6.949 -4.012 0.326) 8.031 7.885 ( -1.291 -0.745 -0.170) 1.501 8.591 ( -2.654 -1.532 -1.766) 3.537 8.875 ( 5.237 3.024 6.204) 8.664 ======================= Grid point 186 (27/126) ======================= q-point: ( 0.38 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.220 ( 12.653 7.305 -3.247) 14.967 2.559 ( 12.466 7.197 -9.689) 17.352 3.174 ( 0.341 0.197 -7.901) 7.910 3.212 ( -5.514 -3.184 5.921) 8.695 3.798 ( 7.340 4.238 -2.960) 8.978 3.856 ( -4.350 -2.511 11.643) 12.681 4.225 ( 10.948 6.321 1.733) 12.760 4.723 ( 8.335 4.812 -0.533) 9.639 4.898 ( 5.162 2.980 -1.460) 6.137 6.318 ( -6.917 -3.993 0.432) 7.998 6.670 ( -5.878 -3.394 -2.055) 7.092 6.944 ( -5.663 -3.270 0.904) 6.601 7.851 ( -1.510 -0.872 -0.357) 1.780 8.515 ( -3.581 -2.067 -1.624) 4.442 8.967 ( 2.801 1.617 7.230) 7.921 ======================= Grid point 187 (28/126) ======================= q-point: ( 0.46 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.482 ( 9.825 5.672 -6.237) 12.946 2.790 ( 7.471 4.313 -9.480) 12.818 3.056 ( -7.898 -4.560 7.835) 12.023 3.187 ( 0.677 0.391 -5.632) 5.686 3.733 ( -6.247 -3.607 9.675) 12.068 3.935 ( 4.036 2.330 -2.138) 5.127 4.354 ( 2.039 1.177 -1.720) 2.916 4.866 ( 2.620 1.513 -0.407) 3.052 5.023 ( 4.569 2.638 1.854) 5.592 6.249 ( 0.263 0.152 0.206) 0.367 6.549 ( -3.827 -2.210 -2.284) 4.975 6.850 ( -2.111 -1.219 1.432) 2.828 7.821 ( -0.918 -0.530 -0.729) 1.286 8.442 ( -2.369 -1.368 -1.962) 3.366 9.014 ( 1.412 0.815 8.098) 8.261 ======================= Grid point 188 (29/126) ======================= q-point: (-0.46 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.665 ( 4.358 2.516 -5.848) 7.715 2.853 ( -8.036 -4.639 6.526) 11.344 2.912 ( 2.577 1.488 -4.982) 5.802 3.187 ( -1.243 -0.718 -9.364) 9.473 3.583 ( -5.475 -3.161 7.598) 9.884 3.977 ( -0.468 -0.270 -0.401) 0.673 4.360 ( -1.842 -1.063 -1.334) 2.511 4.832 ( -4.766 -2.752 -1.016) 5.596 5.076 ( -0.825 -0.476 3.313) 3.447 6.263 ( 0.692 0.400 0.911) 1.212 6.551 ( 4.298 2.481 -2.469) 5.543 6.852 ( 2.291 1.322 1.532) 3.057 7.814 ( 0.382 0.221 -0.996) 1.090 8.413 ( -0.151 -0.087 -2.443) 2.450 9.038 ( 0.723 0.418 8.451) 8.493 ======================= Grid point 189 (30/126) ======================= q-point: (-0.38 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.507 ( -13.660 -7.887 9.922) 18.634 2.824 ( -11.577 -6.684 2.818) 13.662 2.858 ( 4.204 2.427 -10.005) 11.120 3.173 ( 1.695 0.979 -19.240) 19.339 3.521 ( -0.386 -0.223 7.587) 7.600 3.920 ( -4.152 -2.397 1.783) 5.115 4.229 ( -10.118 -5.842 1.467) 11.775 4.679 ( -7.989 -4.612 -1.336) 9.321 4.990 ( -5.147 -2.972 2.087) 6.299 6.340 ( 6.627 3.826 1.443) 7.788 6.695 ( 7.111 4.105 -1.571) 8.360 6.948 ( 5.591 3.228 1.072) 6.544 7.838 ( 1.604 0.926 -0.851) 2.039 8.425 ( 0.876 0.506 -2.981) 3.148 9.046 ( -0.144 -0.083 8.311) 8.313 ======================= Grid point 190 (31/126) ======================= q-point: (-0.31 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.143 ( -17.160 -9.908 12.154) 23.246 2.435 ( -20.298 -11.719 0.605) 23.446 2.939 ( 2.502 1.445 -12.795) 13.117 3.206 ( -2.548 -1.471 -12.518) 12.859 3.482 ( -4.410 -2.546 0.634) 5.132 3.801 ( -5.546 -3.202 4.107) 7.608 3.942 ( -10.734 -6.197 6.813) 14.144 4.469 ( -9.580 -5.531 -0.786) 11.090 4.896 ( -2.529 -1.460 -0.801) 3.028 6.558 ( 11.399 6.581 1.208) 13.218 6.870 ( 8.065 4.656 -0.375) 9.320 7.093 ( 6.468 3.734 0.240) 7.472 7.883 ( 2.158 1.246 -0.221) 2.502 8.436 ( -0.232 -0.134 -3.475) 3.485 9.025 ( -1.720 -0.993 7.853) 8.101 ======================= Grid point 191 (32/126) ======================= q-point: (-0.23 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.719 ( -18.969 -10.952 14.493) 26.264 1.912 ( -24.189 -13.965 -0.462) 27.935 2.834 ( -26.931 -15.549 9.460) 32.504 2.975 ( 0.701 0.405 -14.748) 14.771 3.428 ( -0.804 -0.464 -16.565) 16.591 3.680 ( -4.508 -2.603 6.152) 8.058 3.813 ( -2.580 -1.489 8.989) 9.470 4.272 ( -6.079 -3.510 -1.065) 7.100 4.865 ( -0.367 -0.212 -1.858) 1.906 6.842 ( 12.329 7.118 0.368) 14.241 7.081 ( 10.352 5.977 0.773) 11.979 7.232 ( 5.139 2.967 -0.464) 5.953 7.933 ( 1.970 1.138 0.506) 2.331 8.399 ( -3.229 -1.864 -4.295) 5.688 8.963 ( -3.677 -2.123 7.232) 8.386 ======================= Grid point 192 (33/126) ======================= q-point: (-0.15 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( -18.913 -10.919 18.436) 28.580 1.325 ( -25.675 -14.824 1.935) 29.710 2.123 ( -32.173 -18.575 20.748) 42.551 2.980 ( -0.092 -0.053 -15.710) 15.710 3.343 ( -6.853 -3.956 -15.864) 17.728 3.600 ( -2.392 -1.381 7.343) 7.845 3.748 ( -3.423 -1.976 5.851) 7.061 4.240 ( 3.876 2.238 -0.988) 4.584 4.876 ( 1.442 0.833 0.147) 1.672 7.102 ( 9.526 5.500 -0.416) 11.007 7.328 ( 3.108 1.794 -0.568) 3.633 7.364 ( 13.784 7.958 1.887) 16.028 7.970 ( 1.138 0.657 0.755) 1.516 8.272 ( -8.132 -4.695 -6.753) 11.566 8.858 ( -5.056 -2.919 6.344) 8.622 ======================= Grid point 193 (34/126) ======================= q-point: (-0.08 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( -18.969 -10.952 15.594) 26.887 0.864 ( -15.281 -8.822 25.418) 30.942 1.394 ( -28.953 -16.716 33.699) 47.469 2.982 ( 0.522 0.301 -15.474) 15.486 3.151 ( -8.398 -4.849 -15.001) 17.862 3.563 ( -0.928 -0.536 7.758) 7.831 3.642 ( -5.635 -3.253 3.356) 7.321 4.454 ( 13.582 7.841 -4.185) 16.232 4.964 ( 8.528 4.924 11.171) 14.892 7.280 ( 5.637 3.254 -0.759) 6.553 7.381 ( 1.581 0.913 -0.121) 1.830 7.678 ( 9.584 5.533 1.653) 11.190 7.984 ( 0.039 0.023 0.379) 0.381 7.998 ( -14.337 -8.277 -10.850) 19.793 8.744 ( -4.090 -2.361 4.520) 6.537 ======================= Grid point 195 (35/126) ======================= q-point: ( 0.08 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( 5.037 20.355 18.192) 27.761 1.131 ( 10.925 25.681 4.132) 28.213 1.976 ( 23.159 30.849 24.567) 45.733 3.028 ( 5.326 -0.394 -15.659) 16.544 3.243 ( -0.285 9.312 -14.864) 17.542 3.541 ( -2.570 1.684 8.946) 9.459 3.791 ( 7.319 3.837 3.351) 8.918 4.301 ( -1.332 -7.489 -0.502) 7.624 4.888 ( -1.385 -2.526 2.001) 3.508 7.162 ( -4.457 -8.131 -0.912) 9.318 7.351 ( -1.780 -5.253 0.589) 5.578 7.467 ( -6.792 -13.054 1.916) 14.840 7.950 ( -1.894 -0.078 -0.672) 2.012 8.283 ( 11.731 10.051 -7.727) 17.273 8.747 ( -4.543 5.639 6.345) 9.628 ======================= Grid point 196 (36/126) ======================= q-point: ( 0.15 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( 10.134 19.299 10.148) 24.044 1.608 ( 14.499 22.786 -2.705) 27.143 2.706 ( 25.995 23.842 16.383) 38.892 3.144 ( 8.058 0.091 -14.622) 16.696 3.329 ( 1.046 6.273 -14.422) 15.762 3.520 ( -2.104 2.921 9.876) 10.511 3.926 ( 4.340 1.760 6.166) 7.743 4.281 ( 3.448 -0.224 -0.266) 3.465 4.851 ( -1.173 -0.828 -1.875) 2.361 6.973 ( -7.597 -8.477 -0.616) 11.400 7.105 ( -9.882 -14.033 1.416) 17.222 7.324 ( -4.519 -2.451 -0.161) 5.144 7.922 ( -1.039 -0.429 -0.650) 1.299 8.553 ( 10.103 4.383 -5.390) 12.261 8.721 ( -3.580 3.781 7.725) 9.316 ======================= Grid point 197 (37/126) ======================= q-point: ( 0.23 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.803 ( 10.797 17.517 4.257) 21.013 2.070 ( 13.988 18.597 -6.632) 24.197 3.123 ( 4.827 1.686 -8.132) 9.606 3.327 ( 2.056 0.323 -2.867) 3.542 3.538 ( 20.440 15.459 2.674) 25.767 3.564 ( 3.436 5.900 4.132) 7.981 3.971 ( -0.500 0.960 8.149) 8.220 4.407 ( 8.343 3.470 0.547) 9.053 4.830 ( -0.555 0.095 -3.658) 3.701 6.703 ( -12.581 -8.629 0.671) 15.270 6.849 ( -5.081 -10.337 -0.979) 11.559 7.197 ( -7.106 -2.319 -0.162) 7.477 7.902 ( -1.009 -0.296 -0.386) 1.120 8.640 ( -3.355 1.028 -2.851) 4.522 8.775 ( 7.309 0.610 7.245) 10.309 ======================= Grid point 198 (38/126) ======================= q-point: ( 0.31 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.147 ( 9.225 15.445 -0.268) 17.992 2.456 ( 11.001 14.014 -8.921) 19.925 3.158 ( 1.073 -0.928 -9.058) 9.169 3.283 ( -4.486 -1.079 3.142) 5.582 3.704 ( 6.228 3.050 -0.310) 6.941 3.939 ( -2.142 3.559 9.754) 10.601 4.056 ( 15.899 9.619 2.980) 18.819 4.609 ( 9.726 3.981 0.023) 10.509 4.851 ( 2.523 1.707 -3.040) 4.304 6.420 ( -10.195 -5.935 0.531) 11.808 6.686 ( -3.281 -8.456 -1.631) 9.216 7.043 ( -7.623 -1.746 0.233) 7.824 7.878 ( -1.637 0.166 -0.345) 1.681 8.563 ( -4.478 -1.443 -0.984) 4.806 8.888 ( 5.894 -1.663 6.629) 9.025 ======================= Grid point 199 (39/126) ======================= q-point: ( 0.38 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.432 ( 6.923 13.017 -3.857) 15.240 2.732 ( 6.864 9.592 -9.515) 15.154 3.152 ( -4.717 -1.736 3.271) 5.996 3.182 ( -1.612 -0.195 -3.372) 3.743 3.769 ( -0.548 -2.424 6.929) 7.361 3.955 ( -0.962 7.819 0.473) 7.892 4.297 ( 5.869 1.015 -0.536) 5.980 4.807 ( 7.273 3.525 -0.067) 8.082 4.948 ( 5.532 1.441 0.201) 5.720 6.259 ( -3.068 -2.090 0.218) 3.718 6.554 ( -2.576 -7.376 -1.828) 8.024 6.915 ( -5.382 -0.032 0.756) 5.435 7.851 ( -1.978 0.927 -0.567) 2.257 8.472 ( -3.391 -2.060 -1.153) 4.131 8.951 ( 4.261 -3.057 7.522) 9.170 ======================= Grid point 200 (40/126) ======================= q-point: ( 0.46 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.649 ( 4.329 10.122 -6.338) 12.703 2.896 ( 2.978 5.881 -7.126) 9.708 2.982 ( -9.981 -2.557 7.228) 12.586 3.193 ( 0.354 0.144 -6.029) 6.041 3.671 ( -6.710 -1.814 7.370) 10.131 4.012 ( -1.138 4.815 -1.641) 5.213 4.349 ( 1.425 -1.477 -1.455) 2.516 4.870 ( -1.840 -1.214 -0.605) 2.286 5.042 ( 3.983 -0.700 2.810) 4.924 6.245 ( 1.095 -0.818 0.440) 1.436 6.479 ( 2.341 -4.027 -2.160) 5.135 6.868 ( -1.280 2.471 1.043) 2.972 7.834 ( -1.386 1.742 -0.886) 2.396 8.418 ( -0.989 -0.745 -1.495) 1.941 8.982 ( 3.446 -3.843 8.081) 9.589 ======================= Grid point 202 (41/126) ======================= q-point: (-0.46 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.685 ( -11.998 -1.972 6.299) 13.693 2.848 ( 1.035 4.721 -6.385) 8.008 2.939 ( -5.055 0.665 0.411) 5.115 3.181 ( -1.062 0.888 -14.645) 14.711 3.558 ( -3.918 0.659 7.110) 8.145 3.995 ( -4.742 1.773 0.099) 5.063 4.308 ( -4.227 -3.745 -0.033) 5.648 4.758 ( -6.465 -4.675 -1.018) 8.043 5.032 ( -2.818 -3.450 2.845) 5.286 6.273 ( 3.942 1.093 0.969) 4.204 6.564 ( 8.564 -1.114 -1.752) 8.812 6.920 ( 2.842 4.717 0.864) 5.575 7.840 ( -0.132 2.107 -1.034) 2.351 8.421 ( 0.752 1.307 -1.875) 2.406 8.996 ( 2.919 -4.490 8.143) 9.746 ======================= Grid point 203 (42/126) ======================= q-point: (-0.38 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.367 ( -17.599 -6.072 9.935) 21.102 2.689 ( -18.274 -6.265 1.019) 19.345 2.937 ( 1.645 4.926 -11.344) 12.476 3.215 ( 1.295 2.912 -16.253) 16.562 3.538 ( -1.955 1.750 6.455) 6.968 3.885 ( -7.888 -1.904 2.437) 8.473 4.104 ( -12.474 -5.136 3.764) 14.005 4.573 ( -8.460 -5.645 -0.763) 10.199 4.927 ( -3.551 -3.002 0.401) 4.667 6.429 ( 9.798 4.896 1.091) 11.008 6.717 ( 10.199 -1.465 -0.805) 10.335 7.047 ( 5.117 5.706 0.301) 7.671 7.868 ( 1.052 1.705 -0.800) 2.157 8.455 ( 0.180 2.985 -2.201) 3.713 8.990 ( 1.868 -5.348 7.800) 9.640 ======================= Grid point 204 (43/126) ======================= q-point: (-0.31 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.966 ( -20.094 -7.625 11.481) 24.366 2.234 ( -24.468 -8.195 -1.250) 25.834 2.991 ( -0.720 3.154 -12.871) 13.271 3.160 ( -15.227 -1.246 -0.934) 15.306 3.454 ( -5.497 -0.526 -8.441) 10.087 3.706 ( -4.889 -5.518 6.569) 9.874 3.910 ( -6.667 2.032 7.056) 9.917 4.366 ( -8.565 -4.145 -0.422) 9.524 4.869 ( -0.938 -1.268 -1.842) 2.425 6.686 ( 12.601 5.808 0.501) 13.884 6.895 ( 12.169 -1.498 0.189) 12.263 7.194 ( 4.984 5.078 -0.335) 7.123 7.906 ( 1.729 0.683 -0.342) 1.890 8.471 ( -2.811 4.035 -2.564) 5.546 8.948 ( 0.066 -6.384 7.230) 9.645 ======================= Grid point 205 (44/126) ======================= q-point: (-0.23 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.523 ( -21.133 -7.865 13.952) 26.517 1.690 ( -27.817 -8.091 -1.285) 28.998 2.623 ( -34.363 -3.490 14.880) 37.609 3.025 ( -2.443 4.424 -14.917) 15.750 3.390 ( -3.147 -3.164 -16.178) 16.782 3.601 ( -2.286 -4.414 8.492) 9.840 3.851 ( -4.975 3.920 6.630) 9.170 4.239 ( -2.425 0.435 -0.967) 2.647 4.860 ( 0.715 -0.322 -1.687) 1.860 6.956 ( 11.911 3.712 -0.342) 12.481 7.124 ( 15.320 -0.309 1.267) 15.375 7.315 ( 3.964 3.478 -0.507) 5.298 7.938 ( 1.723 -0.623 -0.188) 1.842 8.426 ( -7.701 4.614 -3.810) 9.753 8.863 ( -1.888 -7.249 6.615) 9.993 ======================= Grid point 210 (45/126) ======================= q-point: ( 0.15 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.844 ( 7.283 21.038 8.630) 23.877 2.099 ( 8.605 24.748 -4.611) 26.604 3.049 ( 6.077 4.062 -7.367) 10.378 3.220 ( 12.712 8.952 -0.242) 15.550 3.449 ( 5.528 8.650 -8.086) 13.068 3.610 ( -1.232 5.608 7.528) 9.468 3.962 ( 3.727 2.477 6.757) 8.104 4.331 ( 4.456 5.264 0.164) 6.899 4.846 ( -0.877 0.449 -2.750) 2.921 6.777 ( -4.157 -11.247 -0.622) 12.006 6.840 ( -9.617 -11.283 0.737) 14.844 7.253 ( -2.545 -4.607 -0.607) 5.298 7.910 ( -0.606 -0.791 -0.707) 1.222 8.594 ( 8.273 -0.200 -1.737) 8.456 8.795 ( -6.820 3.269 6.834) 10.193 ======================= Grid point 211 (46/126) ======================= q-point: ( 0.23 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.181 ( 7.561 19.062 3.901) 20.875 2.470 ( 7.451 20.150 -6.993) 22.593 3.114 ( 2.538 -1.620 -10.387) 10.815 3.323 ( -0.389 -0.677 -2.233) 2.365 3.647 ( 3.691 2.237 2.833) 5.163 3.853 ( 15.149 13.346 5.644) 20.964 4.040 ( 0.654 6.727 4.974) 8.392 4.488 ( 7.636 4.572 0.472) 8.913 4.846 ( 0.084 1.596 -2.783) 3.210 6.541 ( -10.695 -7.234 0.070) 12.912 6.631 ( -2.177 -10.934 -0.752) 11.174 7.138 ( -5.468 -3.744 -0.460) 6.643 7.898 ( -0.380 0.007 -0.663) 0.764 8.648 ( -4.298 -0.627 -1.684) 4.658 8.753 ( 4.338 -2.239 8.095) 9.453 ======================= Grid point 212 (47/126) ======================= q-point: ( 0.31 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.478 ( 5.691 16.448 -0.096) 17.405 2.754 ( 4.679 14.916 -7.865) 17.499 3.138 ( 2.000 -0.907 -7.381) 7.701 3.267 ( -4.931 -0.627 2.745) 5.678 3.728 ( 3.429 0.438 3.149) 4.677 4.083 ( -1.663 9.866 3.718) 10.674 4.180 ( 8.308 2.452 -0.054) 8.663 4.685 ( 9.821 3.504 0.759) 10.455 4.890 ( 2.596 1.945 -1.148) 3.441 6.320 ( -7.221 -4.072 0.055) 8.291 6.501 ( -1.265 -9.504 -1.266) 9.671 7.007 ( -5.522 -2.004 -0.053) 5.874 7.893 ( -1.059 1.324 -0.607) 1.801 8.534 ( -5.942 -1.344 0.380) 6.104 8.815 ( 5.932 -5.287 6.772) 10.441 ======================= Grid point 213 (48/126) ======================= q-point: ( 0.38 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.706 ( 3.250 13.034 -3.446) 13.868 2.935 ( 1.664 9.827 -6.169) 11.722 3.133 ( -7.736 0.151 4.280) 8.843 3.177 ( 0.863 -0.382 -4.683) 4.777 3.751 ( -2.285 0.905 4.679) 5.285 4.114 ( -3.386 6.512 -2.951) 7.910 4.290 ( 3.709 -0.182 0.386) 3.733 4.857 ( 4.458 1.142 0.526) 4.632 4.944 ( 3.914 -1.782 1.427) 4.532 6.225 ( -0.783 -1.445 0.054) 1.645 6.399 ( 0.221 -7.426 -1.712) 7.624 6.923 ( -2.811 0.491 0.314) 2.871 7.887 ( -1.814 2.553 -0.715) 3.213 8.441 ( -2.932 -0.725 0.331) 3.038 8.851 ( 5.159 -6.583 7.204) 11.039 ======================= Grid point 214 (49/126) ======================= q-point: (-0.54 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.846 ( -1.887 7.424 -3.248) 8.320 2.928 ( -7.768 -0.658 2.494) 8.185 3.040 ( -3.659 6.050 -1.225) 7.176 3.200 ( 0.523 1.223 -7.970) 8.081 3.671 ( -6.999 1.704 4.342) 8.411 4.107 ( -3.811 3.534 -3.374) 6.197 4.315 ( -0.480 -0.893 0.897) 1.353 4.811 ( -4.901 -4.641 -0.077) 6.750 5.005 ( 2.551 -2.713 2.699) 4.599 6.224 ( 1.923 -0.556 0.159) 2.008 6.403 ( 6.568 -3.552 -1.675) 7.652 6.925 ( 1.159 2.713 0.339) 2.969 7.882 ( -1.734 2.718 -0.960) 3.364 8.426 ( 0.415 1.885 0.203) 1.940 8.866 ( 4.689 -7.358 7.397) 11.439 ======================= Grid point 215 (50/126) ======================= q-point: (-0.46 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.622 ( -16.542 -3.606 6.587) 18.166 2.919 ( -11.747 -2.024 0.965) 11.959 2.975 ( -0.232 5.789 -10.162) 11.698 3.236 ( 0.576 4.106 -11.202) 11.945 3.600 ( -3.168 3.190 5.738) 7.289 4.029 ( -8.174 1.079 -0.305) 8.251 4.239 ( -6.945 -2.127 1.817) 7.487 4.650 ( -6.914 -5.369 -0.026) 8.754 4.955 ( -3.152 -3.725 1.271) 5.043 6.319 ( 7.455 3.472 0.270) 8.229 6.514 ( 9.474 -3.593 -0.938) 10.176 7.011 ( 4.577 3.652 -0.000) 5.856 7.883 ( -0.727 1.831 -1.083) 2.248 8.481 ( 1.506 4.859 0.029) 5.087 8.866 ( 4.101 -7.934 7.245) 11.500 ======================= Grid point 216 (51/126) ======================= q-point: (-0.38 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.258 ( -19.942 -4.682 7.311) 21.750 2.571 ( -21.324 -5.620 -2.909) 22.243 3.037 ( 0.266 4.587 -11.511) 12.395 3.282 ( -0.548 3.348 -8.919) 9.542 3.591 ( -3.700 3.342 5.040) 7.090 3.823 ( -14.494 -2.859 3.583) 15.201 4.063 ( -9.293 0.067 4.550) 10.348 4.475 ( -7.954 -3.020 0.203) 8.511 4.875 ( -1.883 -2.088 -1.409) 3.145 6.532 ( 11.070 4.967 0.003) 12.134 6.655 ( 11.363 -4.278 -0.159) 12.143 7.139 ( 5.879 2.685 -0.449) 6.479 7.894 ( 0.402 0.716 -0.926) 1.238 8.556 ( -0.209 6.791 -0.374) 6.804 8.846 ( 2.762 -8.180 6.914) 11.061 ======================= Grid point 224 (52/126) ======================= q-point: ( 0.23 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.548 ( 5.627 16.920 3.303) 18.134 2.846 ( 3.750 16.025 -3.816) 16.894 3.076 ( 3.481 -1.992 -9.483) 10.297 3.301 ( 0.408 -1.474 -2.556) 2.978 3.668 ( 4.193 0.927 3.351) 5.447 4.059 ( 7.826 7.095 1.324) 10.646 4.206 ( 1.214 8.097 1.611) 8.345 4.591 ( 4.370 5.557 1.119) 7.158 4.897 ( -0.203 3.213 -0.486) 3.256 6.393 ( -3.594 -8.487 -0.981) 9.269 6.437 ( -5.682 -6.942 0.002) 8.971 7.049 ( -2.851 -4.712 -0.412) 5.523 7.906 ( 0.795 0.774 -0.890) 1.422 8.597 ( 1.738 -4.457 0.301) 4.793 8.717 ( -4.897 -0.949 7.459) 8.973 ======================= Grid point 225 (53/126) ======================= q-point: ( 0.31 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.781 ( 3.393 13.074 -0.345) 13.511 3.017 ( 0.979 9.253 -2.298) 9.584 3.125 ( 3.344 -0.195 -7.322) 8.051 3.261 ( -4.173 0.640 2.618) 4.968 3.763 ( 3.278 3.693 0.551) 4.969 4.162 ( 0.866 -3.468 -3.738) 5.172 4.305 ( 0.475 11.106 1.905) 11.278 4.740 ( 7.834 1.849 2.397) 8.398 4.911 ( -0.600 -0.395 0.453) 0.849 6.252 ( -4.321 -2.660 -0.620) 5.112 6.320 ( -0.310 -7.857 -1.122) 7.943 6.963 ( -2.515 -2.113 -0.119) 3.287 7.931 ( 0.040 2.281 -0.712) 2.390 8.514 ( -5.491 -0.575 1.945) 5.854 8.692 ( 4.234 -6.341 6.422) 9.969 ======================= Grid point 226 (54/126) ======================= q-point: ( 0.38 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.929 ( 0.931 8.793 -3.092) 9.367 3.041 ( -4.922 0.020 0.886) 5.001 3.155 ( -0.501 -0.889 -1.258) 1.619 3.222 ( -2.596 7.111 -1.726) 7.764 3.807 ( -4.353 4.311 0.093) 6.127 4.123 ( 1.576 -4.176 -5.987) 7.468 4.386 ( -3.431 8.205 1.900) 9.094 4.832 ( -2.218 -3.904 1.046) 4.610 4.897 ( 5.886 -2.111 2.775) 6.841 6.199 ( -0.057 -0.878 -0.503) 1.014 6.276 ( 3.094 -4.507 -1.694) 5.724 6.930 ( -0.048 0.159 0.062) 0.178 7.943 ( -1.639 2.559 -0.733) 3.126 8.454 ( -1.621 2.190 2.325) 3.582 8.702 ( 4.839 -7.657 6.283) 11.024 ======================= Grid point 228 (55/126) ======================= q-point: (-0.54 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.849 ( -12.663 -3.022 3.024) 13.365 3.014 ( -0.633 4.919 -4.192) 6.494 3.095 ( -6.574 -0.275 -3.313) 7.367 3.264 ( 0.455 3.455 -2.770) 4.452 3.723 ( -6.991 2.777 0.800) 7.564 4.129 ( -0.371 0.078 -4.029) 4.047 4.344 ( -7.022 2.072 1.646) 7.504 4.712 ( -5.347 -3.512 1.824) 6.652 4.945 ( 1.012 -2.746 1.528) 3.301 6.242 ( 4.618 2.292 -0.817) 5.219 6.330 ( 6.999 -3.581 -0.888) 7.912 6.964 ( 3.156 1.026 -0.110) 3.321 7.927 ( -2.164 1.391 -0.894) 2.723 8.499 ( 2.063 4.966 2.009) 5.741 8.707 ( 4.550 -7.385 6.451) 10.810 ======================= Grid point 239 (56/126) ======================= q-point: ( 0.31 0.31 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.995 ( 1.357 7.636 0.016) 7.756 3.072 ( 3.476 -1.161 -1.930) 4.142 3.126 ( -1.888 -1.044 -2.572) 3.358 3.309 ( 1.239 2.563 1.980) 3.468 3.878 ( 4.371 6.778 -3.277) 8.706 4.057 ( -3.231 -6.045 -4.847) 8.395 4.497 ( 3.126 6.335 -0.255) 7.069 4.772 ( 2.696 2.130 3.368) 4.811 4.863 ( -3.721 -4.129 2.346) 6.033 6.206 ( 0.661 -2.600 -1.431) 3.040 6.214 ( -2.940 -1.410 -1.111) 3.445 6.931 ( -0.537 -0.910 0.009) 1.057 7.973 ( 0.874 1.424 -0.686) 1.806 8.511 ( 0.391 0.261 3.581) 3.611 8.585 ( -2.273 -3.472 5.444) 6.845 ======================= Grid point 362 (57/126) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.232 ( 0.000 0.000 29.515) 29.515 1.232 ( 0.000 0.000 29.515) 29.515 1.839 ( 0.000 0.000 44.585) 44.585 2.685 ( 0.000 -0.000 -18.666) 18.666 2.685 ( 0.000 0.000 -18.666) 18.666 3.682 ( 0.000 -0.000 5.435) 5.435 3.682 ( 0.000 0.000 5.435) 5.435 4.165 ( 0.000 0.000 -28.821) 28.821 5.402 ( 0.000 0.000 3.553) 3.553 7.415 ( 0.000 0.000 0.555) 0.555 7.415 ( -0.000 -0.000 0.555) 0.555 7.481 ( -0.000 0.000 3.854) 3.854 7.967 ( 0.000 -0.000 -0.388) 0.388 7.967 ( 0.000 0.000 -0.388) 0.388 8.725 ( -0.000 -0.000 1.146) 1.146 ======================= Grid point 363 (58/126) ======================= q-point: ( 0.08 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.262 ( 5.147 2.972 26.516) 27.174 1.279 ( 3.486 2.012 28.862) 29.141 2.135 ( 21.881 12.633 35.968) 43.955 2.685 ( 2.344 1.354 -19.831) 20.015 2.774 ( 4.864 2.808 -17.742) 18.610 3.674 ( -0.433 -0.250 5.870) 5.891 3.769 ( 6.502 3.754 3.596) 8.325 4.143 ( -1.110 -0.641 -23.824) 23.858 5.178 ( -13.406 -7.740 7.220) 17.081 7.278 ( -6.227 -3.595 0.975) 7.256 7.410 ( -1.182 -0.683 0.182) 1.377 7.717 ( -2.443 -1.410 1.400) 3.149 7.908 ( 8.530 4.925 -4.427) 10.798 7.944 ( -0.904 -0.522 -0.027) 1.044 8.774 ( 2.803 1.618 3.636) 4.868 ======================= Grid point 364 (59/126) ======================= q-point: ( 0.15 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( 10.192 5.884 20.124) 23.313 1.455 ( 11.294 6.520 18.233) 22.417 2.704 ( 19.344 11.168 14.104) 26.416 2.794 ( 12.481 7.206 -8.856) 16.915 2.909 ( 6.580 3.799 -16.304) 17.988 3.662 ( -0.536 -0.309 6.572) 6.601 3.928 ( 6.013 3.472 -0.729) 6.981 4.162 ( 3.628 2.095 -11.572) 12.307 4.927 ( -7.812 -4.510 3.526) 9.685 7.106 ( -8.568 -4.947 0.504) 9.906 7.356 ( -3.571 -2.062 -0.335) 4.137 7.404 ( -16.530 -9.544 0.943) 19.111 7.927 ( -0.662 -0.382 0.359) 0.845 8.258 ( 13.593 7.848 -6.967) 17.172 8.839 ( 3.103 1.791 7.952) 8.721 ======================= Grid point 365 (60/126) ======================= q-point: ( 0.23 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.709 ( 11.708 6.760 13.458) 19.076 1.767 ( 14.582 8.419 6.218) 17.949 2.852 ( 3.930 2.269 -16.089) 16.716 3.072 ( 7.088 4.092 -14.293) 16.470 3.385 ( 26.697 15.413 14.733) 34.166 3.655 ( 0.091 0.052 7.247) 7.247 4.036 ( 3.473 2.005 -1.165) 4.176 4.307 ( 8.039 4.641 -2.753) 9.682 4.794 ( -3.980 -2.298 -1.211) 4.752 6.876 ( -11.614 -6.705 0.417) 13.417 7.039 ( -13.455 -7.769 0.578) 15.548 7.246 ( -5.659 -3.267 -0.331) 6.542 7.909 ( -0.923 -0.533 0.280) 1.102 8.473 ( 4.797 2.770 -6.875) 8.829 8.935 ( 5.110 2.950 10.290) 11.862 ======================= Grid point 366 (61/126) ======================= q-point: ( 0.31 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.975 ( 10.831 6.253 7.372) 14.517 2.103 ( 13.722 7.922 -2.009) 15.971 2.938 ( 3.638 2.100 -12.000) 12.714 3.215 ( 4.477 2.585 -9.834) 11.110 3.681 ( 2.533 1.463 5.884) 6.571 3.942 ( 19.562 11.294 6.881) 23.613 4.083 ( 0.320 0.184 4.163) 4.179 4.507 ( 8.462 4.885 -1.577) 9.897 4.754 ( 1.600 0.923 -2.575) 3.169 6.577 ( -12.667 -7.313 1.159) 14.672 6.798 ( -8.070 -4.659 -0.564) 9.336 7.103 ( -6.352 -3.667 0.342) 7.342 7.880 ( -1.588 -0.917 -0.257) 1.851 8.509 ( -0.923 -0.533 -4.992) 5.104 9.056 ( 4.783 2.761 10.013) 11.435 ======================= Grid point 367 (62/126) ======================= q-point: ( 0.38 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.207 ( 8.931 5.156 1.857) 10.479 2.388 ( 10.488 6.056 -6.797) 13.888 3.025 ( 3.727 2.152 -6.982) 8.202 3.256 ( -0.951 -0.549 -1.774) 2.086 3.777 ( 5.312 3.067 1.211) 6.253 4.043 ( -3.841 -2.217 7.858) 9.023 4.225 ( 5.030 2.904 -2.873) 6.480 4.711 ( 9.573 5.527 -0.319) 11.059 4.888 ( 8.134 4.696 0.610) 9.412 6.335 ( -7.289 -4.209 1.264) 8.511 6.634 ( -6.365 -3.675 -1.545) 7.510 6.966 ( -4.996 -2.884 1.269) 5.907 7.838 ( -1.873 -1.081 -0.855) 2.326 8.459 ( -2.822 -1.629 -3.291) 4.631 9.146 ( 2.901 1.675 9.522) 10.094 ======================= Grid point 368 (63/126) ======================= q-point: ( 0.46 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.391 ( 6.920 3.995 -2.946) 8.516 2.588 ( 6.801 3.927 -9.827) 12.579 3.097 ( 1.890 1.091 -3.603) 4.212 3.180 ( -5.367 -3.099 4.516) 7.668 3.896 ( 4.199 2.424 -1.561) 5.094 3.908 ( -7.200 -4.157 8.281) 11.735 4.284 ( 1.546 0.893 -5.493) 5.776 4.881 ( 3.132 1.808 1.776) 4.029 5.054 ( 5.574 3.218 1.145) 6.538 6.258 ( 0.305 0.176 0.802) 0.875 6.501 ( -4.418 -2.551 -2.373) 5.627 6.884 ( -1.794 -1.036 1.903) 2.813 7.801 ( -1.142 -0.660 -1.174) 1.766 8.399 ( -2.025 -1.169 -2.088) 3.135 9.195 ( 1.398 0.807 9.142) 9.283 ======================= Grid point 369 (64/126) ======================= q-point: (-0.46 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.528 ( 4.787 2.764 -6.736) 8.713 2.716 ( 4.476 2.584 -12.792) 13.797 3.012 ( -8.995 -5.193 8.228) 13.251 3.071 ( -5.244 -3.028 -2.914) 6.720 3.754 ( -4.850 -2.800 9.381) 10.926 3.955 ( 0.712 0.411 -1.777) 1.959 4.306 ( -0.129 -0.075 -4.016) 4.019 4.842 ( -5.511 -3.182 1.772) 6.606 5.121 ( -0.798 -0.461 1.049) 1.396 6.282 ( 1.142 0.659 0.942) 1.621 6.495 ( 4.551 2.628 -2.833) 5.970 6.888 ( 2.048 1.183 1.893) 3.030 7.792 ( 0.447 0.258 -1.101) 1.216 8.374 ( -0.117 -0.067 -1.423) 1.429 9.215 ( 0.357 0.206 8.575) 8.585 ======================= Grid point 370 (65/126) ======================= q-point: (-0.38 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.603 ( 0.531 0.306 -6.283) 6.313 2.773 ( -10.355 -5.978 7.392) 14.058 2.782 ( -5.099 -2.944 -18.008) 18.946 2.857 ( -6.110 -3.528 -0.410) 7.067 3.697 ( -1.109 -0.641 10.013) 10.094 3.932 ( -2.449 -1.414 -0.568) 2.885 4.245 ( -5.750 -3.320 -0.024) 6.639 4.671 ( -8.429 -4.867 0.458) 9.744 5.013 ( -7.218 -4.167 0.069) 8.335 6.369 ( 6.895 3.981 1.297) 8.066 6.652 ( 7.846 4.530 -2.429) 9.379 6.972 ( 4.888 2.822 1.243) 5.780 7.822 ( 2.007 1.159 -0.709) 2.423 8.385 ( 0.758 0.437 -1.183) 1.472 9.210 ( -0.858 -0.495 7.650) 7.714 ======================= Grid point 371 (66/126) ======================= q-point: (-0.31 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.400 ( -19.885 -11.481 -3.696) 23.257 2.407 ( -14.362 -8.292 14.276) 21.882 2.683 ( -0.119 -0.069 -13.145) 13.145 2.908 ( 3.278 1.892 -15.115) 15.582 3.596 ( -10.345 -5.973 9.038) 14.979 3.855 ( -3.749 -2.165 1.334) 4.530 4.072 ( -6.725 -3.883 6.167) 9.916 4.460 ( -9.677 -5.587 -0.455) 11.183 4.865 ( -4.277 -2.469 -2.273) 5.436 6.587 ( 11.174 6.452 1.514) 12.992 6.846 ( 8.917 5.148 -1.821) 10.456 7.100 ( 5.734 3.311 0.374) 6.632 7.878 ( 2.684 1.550 -0.239) 3.108 8.392 ( -0.559 -0.323 -1.270) 1.425 9.170 ( -2.639 -1.523 6.405) 7.093 ======================= Grid point 372 (67/126) ======================= q-point: (-0.23 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.918 ( -20.752 -11.981 2.478) 24.090 2.047 ( -15.903 -9.182 18.469) 26.044 2.672 ( -0.852 -0.492 -16.265) 16.295 2.949 ( -1.653 -0.954 -11.179) 11.341 3.209 ( -19.566 -11.296 7.123) 23.689 3.772 ( -3.141 -1.813 3.192) 4.831 3.968 ( -3.418 -1.974 5.976) 7.162 4.239 ( -8.482 -4.897 -2.527) 10.115 4.828 ( 1.033 0.596 -1.561) 1.965 6.864 ( 11.912 6.878 1.523) 13.839 7.078 ( 11.369 6.564 -0.909) 13.159 7.226 ( 4.871 2.812 -0.108) 5.625 7.938 ( 2.227 1.286 -0.027) 2.571 8.340 ( -4.324 -2.496 -1.954) 5.361 9.085 ( -4.712 -2.720 4.996) 7.387 ======================= Grid point 373 (68/126) ======================= q-point: (-0.15 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.471 ( -16.511 -9.533 13.220) 23.200 1.687 ( -14.596 -8.427 22.809) 28.361 2.603 ( -22.879 -13.209 26.462) 37.392 2.650 ( -0.772 -0.445 -17.979) 18.001 2.964 ( -5.609 -3.239 -21.483) 22.438 3.715 ( -1.695 -0.979 4.446) 4.858 3.873 ( -5.035 -2.907 4.785) 7.530 4.111 ( -1.794 -1.036 -11.231) 11.421 4.917 ( 7.003 4.043 3.371) 8.760 7.113 ( 9.161 5.289 1.218) 10.648 7.322 ( 3.370 1.945 0.026) 3.891 7.388 ( 15.037 8.682 0.598) 17.374 7.976 ( 0.987 0.570 -0.171) 1.153 8.170 ( -10.666 -6.158 -3.597) 12.831 8.954 ( -6.302 -3.638 3.607) 8.122 ======================= Grid point 374 (69/126) ======================= q-point: (-0.08 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( -4.451 -2.570 26.275) 26.772 1.390 ( -10.281 -5.935 27.338) 29.804 2.099 ( -18.744 -10.822 37.006) 42.871 2.647 ( 0.627 0.362 -18.781) 18.795 2.808 ( -7.038 -4.064 -19.489) 21.115 3.690 ( -0.587 -0.339 5.077) 5.122 3.747 ( -5.000 -2.887 5.093) 7.699 4.133 ( 2.306 1.331 -23.540) 23.690 5.170 ( 14.058 8.116 7.525) 17.892 7.289 ( 6.090 3.516 1.231) 7.139 7.384 ( 1.991 1.150 0.423) 2.338 7.722 ( 7.012 4.048 2.598) 8.503 7.856 ( -10.339 -5.969 -4.691) 12.827 7.983 ( -0.296 -0.171 -0.402) 0.527 8.805 ( -5.918 -3.417 2.248) 7.194 ======================= Grid point 376 (70/126) ======================= q-point: ( 0.08 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.363 ( 6.436 12.357 18.291) 22.993 1.513 ( -0.102 15.366 23.932) 28.440 2.508 ( 17.485 22.253 28.248) 39.986 2.692 ( 5.242 0.764 -18.333) 19.083 2.902 ( 1.594 7.426 -19.387) 20.822 3.687 ( -1.170 1.512 5.796) 6.103 3.866 ( 5.432 5.224 2.510) 7.943 4.123 ( 1.786 -0.295 -15.104) 15.212 4.974 ( -4.845 -9.530 5.038) 11.819 7.162 ( -4.991 -7.835 0.821) 9.326 7.359 ( -0.798 -4.289 0.235) 4.369 7.495 ( -7.965 -15.694 0.825) 17.619 7.933 ( -1.570 0.591 -1.005) 1.956 8.163 ( 10.651 13.227 -4.253) 17.507 8.860 ( -1.324 5.919 4.950) 7.828 ======================= Grid point 377 (71/126) ======================= q-point: ( 0.15 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.654 ( 9.577 15.721 8.302) 20.195 1.712 ( 4.291 16.124 17.280) 24.021 2.786 ( 5.701 1.373 -16.025) 17.064 3.003 ( 6.016 4.831 -13.868) 15.870 3.122 ( 21.792 19.622 14.621) 32.767 3.682 ( -1.493 2.261 6.666) 7.196 3.997 ( 4.201 3.363 -0.801) 5.441 4.215 ( 6.597 3.532 -4.721) 8.848 4.833 ( -3.694 -3.953 0.117) 5.411 6.970 ( -7.576 -8.378 0.404) 11.303 7.131 ( -10.644 -14.864 0.927) 18.306 7.313 ( -4.244 -3.066 -0.887) 5.310 7.913 ( -0.514 -0.763 -0.288) 0.964 8.438 ( 6.825 8.294 -5.257) 11.958 8.895 ( 0.909 3.021 8.602) 9.162 ======================= Grid point 378 (72/126) ======================= q-point: ( 0.23 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.955 ( 5.179 16.610 10.231) 20.184 1.998 ( 10.667 14.038 0.582) 17.641 2.885 ( 4.412 1.184 -13.879) 14.612 3.146 ( 6.334 2.828 -12.847) 14.600 3.676 ( 6.908 5.873 7.963) 12.067 3.714 ( 14.454 12.161 9.233) 21.026 4.078 ( 1.684 2.196 2.028) 3.431 4.397 ( 8.892 4.310 -1.334) 9.971 4.761 ( -1.615 -0.475 -2.777) 3.247 6.714 ( -11.730 -8.767 0.581) 14.655 6.842 ( -6.455 -10.793 0.111) 12.577 7.190 ( -6.364 -2.694 -0.501) 6.929 7.895 ( -0.802 -0.737 -0.296) 1.128 8.546 ( -1.093 3.857 -4.851) 6.294 8.970 ( 5.501 0.079 10.058) 11.465 ======================= Grid point 379 (73/126) ======================= q-point: ( 0.31 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.197 ( 4.219 14.752 5.206) 16.203 2.306 ( 8.954 12.077 -5.468) 15.998 2.974 ( 4.322 1.514 -9.127) 10.212 3.250 ( 2.419 1.072 -6.228) 6.767 3.737 ( 2.734 3.421 3.923) 5.880 4.092 ( -1.550 1.457 5.466) 5.866 4.120 ( 11.130 5.358 2.109) 12.531 4.596 ( 9.348 4.515 -1.081) 10.437 4.805 ( 5.307 3.754 -1.021) 6.581 6.435 ( -10.018 -6.428 1.033) 11.948 6.661 ( -4.036 -8.374 -0.885) 9.338 7.049 ( -6.599 -2.075 0.309) 6.925 7.868 ( -1.766 -0.163 -0.674) 1.897 8.514 ( -4.252 0.685 -3.101) 5.306 9.064 ( 5.869 -2.053 9.510) 11.362 ======================= Grid point 380 (74/126) ======================= q-point: ( 0.38 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.396 ( 2.626 12.680 0.171) 12.950 2.544 ( 5.735 9.413 -8.605) 13.984 3.063 ( 3.626 1.612 -4.773) 6.207 3.240 ( -3.462 -0.915 1.323) 3.817 3.831 ( 4.011 1.181 1.176) 4.343 4.026 ( -6.479 1.187 5.555) 8.616 4.251 ( 3.156 0.303 -4.550) 5.546 4.814 ( 8.112 4.385 0.786) 9.255 4.964 ( 7.245 2.424 1.357) 7.759 6.268 ( -3.216 -2.526 0.785) 4.164 6.518 ( -3.269 -7.213 -1.679) 8.095 6.935 ( -4.444 -0.559 1.092) 4.610 7.834 ( -2.235 0.791 -1.024) 2.583 8.440 ( -3.747 -0.318 -1.770) 4.156 9.127 ( 4.599 -3.489 9.085) 10.764 ======================= Grid point 381 (75/126) ======================= q-point: ( 0.46 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.543 ( 1.135 10.011 -4.240) 10.931 2.703 ( 2.887 7.732 -10.862) 13.642 3.099 ( -2.935 -1.802 -0.456) 3.474 3.126 ( -5.621 -1.518 3.691) 6.894 3.817 ( -4.594 -3.170 7.094) 9.027 3.975 ( -1.182 3.680 -1.812) 4.269 4.293 ( 1.432 0.259 -4.160) 4.408 4.887 ( -2.051 -1.246 2.048) 3.155 5.082 ( 4.514 -0.429 1.100) 4.666 6.256 ( 1.666 -0.795 0.689) 1.970 6.431 ( 1.699 -3.743 -2.422) 4.770 6.893 ( -0.763 1.595 1.401) 2.256 7.813 ( -1.541 1.741 -1.125) 2.583 8.393 ( -1.620 0.802 -0.931) 2.033 9.158 ( 3.561 -4.419 8.683) 10.373 ======================= Grid point 383 (76/126) ======================= q-point: (-0.46 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.636 ( -0.387 6.826 -7.687) 10.288 2.810 ( 0.630 6.760 -14.051) 15.605 2.897 ( -10.723 -6.183 7.217) 14.329 3.001 ( -10.356 -3.577 -0.841) 10.988 3.727 ( -2.552 0.193 9.528) 9.866 3.977 ( -2.482 1.533 -1.852) 3.456 4.287 ( -2.094 -1.591 -2.052) 3.336 4.762 ( -7.406 -4.607 1.283) 8.816 5.069 ( -3.618 -4.355 0.707) 5.706 6.293 ( 4.565 0.867 0.932) 4.739 6.521 ( 8.795 -0.168 -2.219) 9.072 6.939 ( 2.860 3.532 1.012) 4.656 7.819 ( 0.035 2.124 -0.953) 2.328 8.399 ( -0.108 2.844 -0.524) 2.894 9.164 ( 2.647 -5.203 8.021) 9.921 ======================= Grid point 384 (77/126) ======================= q-point: (-0.38 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.569 ( -14.728 -7.662 8.330) 18.575 2.629 ( -12.254 -4.233 -8.165) 15.322 2.747 ( -7.482 1.410 -5.177) 9.207 2.907 ( 0.945 5.811 -12.858) 14.142 3.700 ( -3.775 0.952 9.424) 10.197 3.913 ( -5.139 -0.928 0.281) 5.230 4.171 ( -7.738 -3.086 2.908) 8.824 4.568 ( -8.755 -5.198 0.101) 10.182 4.919 ( -5.906 -4.689 -1.227) 7.640 6.453 ( 10.068 4.295 1.221) 11.014 6.690 ( 10.632 -0.559 -1.686) 10.779 7.052 ( 4.874 4.533 0.181) 6.659 7.853 ( 1.564 1.565 -0.633) 2.301 8.432 ( -0.861 4.547 -0.428) 4.648 9.142 ( 1.274 -6.043 7.063) 9.382 ======================= Grid point 385 (78/126) ======================= q-point: (-0.31 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.169 ( -19.674 -9.940 1.534) 22.096 2.259 ( -18.471 -7.658 12.158) 23.402 2.722 ( -2.695 3.570 -14.211) 14.898 2.971 ( 0.129 4.040 -15.806) 16.315 3.496 ( -19.559 -2.846 9.844) 22.081 3.807 ( -3.590 -2.746 3.539) 5.740 4.037 ( -5.139 0.387 5.561) 7.582 4.355 ( -9.662 -4.238 -0.930) 10.591 4.822 ( -1.124 -1.839 -2.666) 3.428 6.705 ( 12.603 4.991 1.256) 13.613 6.886 ( 12.817 -0.678 -0.963) 12.871 7.185 ( 4.858 4.266 -0.536) 6.487 7.897 ( 2.291 0.163 -0.441) 2.339 8.441 ( -4.283 5.169 -0.821) 6.763 9.083 ( -0.737 -6.691 6.037) 9.043 ======================= Grid point 386 (79/126) ======================= q-point: (-0.23 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.720 ( -20.600 -6.975 6.271) 22.635 1.864 ( -16.570 -9.086 19.138) 26.896 2.703 ( -3.341 3.277 -16.419) 17.073 2.941 ( -12.903 1.510 1.525) 13.081 3.072 ( -17.799 -2.657 -2.418) 18.158 3.733 ( -2.138 -2.233 4.998) 5.877 3.961 ( -5.330 1.164 3.111) 6.280 4.177 ( -6.755 -0.689 -4.804) 8.318 4.840 ( 4.032 0.374 -0.125) 4.051 6.965 ( 11.803 2.823 1.061) 12.182 7.140 ( 16.349 0.682 0.321) 16.366 7.301 ( 4.273 3.187 -0.815) 5.393 7.929 ( 1.950 -1.477 -0.584) 2.515 8.367 ( -10.125 4.254 -2.261) 11.212 8.983 ( -2.968 -6.404 5.330) 8.845 ======================= Grid point 391 (80/126) ======================= q-point: ( 0.15 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.020 ( 5.892 19.094 2.147) 20.097 2.091 ( 2.380 21.064 11.556) 24.143 2.807 ( 5.497 0.767 -14.289) 15.329 3.059 ( 5.627 0.916 -15.202) 16.235 3.518 ( 16.560 17.936 11.415) 26.949 3.747 ( -1.149 4.152 5.899) 7.305 4.063 ( 3.413 3.190 2.811) 5.452 4.319 ( 5.351 6.816 -1.293) 8.761 4.789 ( -1.819 -0.159 -2.637) 3.208 6.775 ( -5.088 -10.954 0.405) 12.084 6.849 ( -9.265 -12.201 0.169) 15.321 7.236 ( -2.490 -4.689 -1.121) 5.426 7.896 ( -0.574 -0.959 -0.648) 1.292 8.554 ( 6.111 2.872 -2.030) 7.051 8.949 ( -3.612 2.335 7.805) 8.912 ======================= Grid point 392 (81/126) ======================= q-point: ( 0.23 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.290 ( 4.678 15.992 3.942) 17.123 2.359 ( 3.296 20.808 -0.279) 21.069 2.904 ( 4.971 0.722 -10.465) 11.608 3.183 ( 6.495 1.015 -10.383) 12.289 3.745 ( 0.384 2.434 5.963) 6.452 3.959 ( 13.414 8.943 4.569) 16.757 4.137 ( 0.663 4.155 4.013) 5.815 4.490 ( 7.364 5.295 -0.345) 9.076 4.790 ( 0.777 3.432 -2.427) 4.275 6.542 ( -9.902 -8.041 0.155) 12.757 6.624 ( -3.378 -10.599 -0.099) 11.125 7.125 ( -4.830 -3.909 -0.796) 6.265 7.884 ( -0.242 -0.273 -0.736) 0.822 8.608 ( -2.856 1.879 -1.885) 3.904 8.938 ( 3.091 -2.831 9.272) 10.176 ======================= Grid point 393 (82/126) ======================= q-point: ( 0.31 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.505 ( 2.303 14.173 1.633) 14.452 2.604 ( 2.199 17.534 -5.400) 18.478 3.002 ( 4.998 1.326 -6.074) 7.977 3.265 ( 1.057 0.585 -3.153) 3.377 3.782 ( 2.414 0.558 3.286) 4.115 4.139 ( -2.395 0.365 0.427) 2.460 4.184 ( 4.367 4.610 0.862) 6.409 4.698 ( 9.850 5.129 0.558) 11.120 4.884 ( 4.619 3.580 0.555) 5.871 6.322 ( -6.881 -4.883 0.237) 8.441 6.479 ( -2.103 -9.289 -0.856) 9.563 7.006 ( -4.672 -2.292 -0.108) 5.205 7.877 ( -1.068 1.180 -0.894) 1.826 8.531 ( -6.156 1.064 -0.294) 6.254 8.979 ( 5.940 -5.989 8.649) 12.081 ======================= Grid point 394 (83/126) ======================= q-point: ( 0.38 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.653 ( -0.050 11.366 -2.344) 11.606 2.787 ( 0.228 14.768 -7.051) 16.366 3.090 ( 2.826 0.942 -2.890) 4.150 3.220 ( -5.699 -0.992 2.802) 6.428 3.824 ( 1.253 -0.955 2.788) 3.202 4.058 ( -4.537 -0.152 -2.555) 5.209 4.281 ( 1.512 3.969 -1.294) 4.440 4.877 ( 3.972 1.652 1.522) 4.564 4.979 ( 5.129 -0.839 1.720) 5.474 6.226 ( -0.335 -1.887 0.069) 1.917 6.364 ( -0.512 -7.526 -1.641) 7.720 6.931 ( -2.219 -0.006 0.437) 2.262 7.870 ( -1.981 2.566 -0.979) 3.386 8.451 ( -3.863 1.627 0.679) 4.246 9.013 ( 5.613 -7.488 8.231) 12.463 ======================= Grid point 395 (84/126) ======================= q-point: (-0.54 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.736 ( -1.708 8.299 -6.392) 10.614 2.914 ( -1.116 11.888 -7.758) 14.239 3.030 ( -10.018 -3.607 2.143) 10.861 3.110 ( -4.827 -0.910 0.725) 4.966 3.783 ( -3.467 -0.481 6.447) 7.336 4.026 ( -0.559 1.011 -4.606) 4.749 4.311 ( -1.611 1.974 -1.159) 2.799 4.833 ( -5.450 -3.797 2.105) 6.968 5.043 ( 2.120 -3.205 1.048) 3.983 6.229 ( 2.458 -1.229 0.298) 2.765 6.365 ( 6.810 -2.866 -1.885) 7.625 6.932 ( 1.255 1.924 0.387) 2.329 7.862 ( -1.893 2.775 -0.969) 3.496 8.440 ( -0.710 4.081 1.105) 4.288 9.025 ( 4.926 -8.334 7.866) 12.474 ======================= Grid point 396 (85/126) ======================= q-point: (-0.46 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.745 ( -10.604 -4.972 -5.132) 12.787 2.767 ( -7.711 2.589 -0.211) 8.137 2.930 ( -12.127 -3.429 0.635) 12.618 3.002 ( -2.371 10.574 -10.748) 15.263 3.749 ( -0.947 1.431 8.483) 8.655 4.005 ( -4.086 1.321 -2.199) 4.825 4.262 ( -4.925 -0.521 0.490) 4.976 4.665 ( -8.120 -4.511 1.295) 9.379 4.967 ( -4.801 -5.112 -0.121) 7.014 6.328 ( 8.095 2.555 0.520) 8.505 6.491 ( 9.774 -2.666 -1.275) 10.211 7.008 ( 4.372 2.779 -0.232) 5.186 7.863 ( -0.665 1.882 -0.873) 2.178 8.496 ( 0.279 6.553 1.099) 6.651 9.017 ( 3.997 -8.630 7.389) 12.044 ======================= Grid point 397 (86/126) ======================= q-point: (-0.38 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.401 ( -17.032 -7.316 2.955) 18.770 2.520 ( -18.994 -7.093 2.398) 20.417 2.818 ( -3.221 4.396 -10.103) 11.479 3.050 ( -2.609 7.572 -13.122) 15.373 3.736 ( -4.612 2.096 8.334) 9.753 3.889 ( -10.020 -0.445 2.649) 10.373 4.146 ( -6.598 0.167 3.632) 7.533 4.480 ( -8.591 -2.697 0.102) 9.005 4.836 ( -3.759 -3.356 -2.342) 5.556 6.538 ( 11.389 3.784 0.549) 12.014 6.646 ( 11.691 -3.327 -0.652) 12.172 7.125 ( 5.685 2.144 -0.885) 6.140 7.876 ( 0.618 0.731 -0.748) 1.215 8.558 ( -1.558 6.798 0.294) 6.980 8.991 ( 2.372 -7.613 7.171) 10.724 ======================= Grid point 405 (87/126) ======================= q-point: ( 0.23 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.611 ( 1.921 15.360 0.490) 15.487 2.759 ( 2.478 16.874 -1.984) 17.170 2.923 ( 5.189 1.883 -5.523) 7.809 3.191 ( 7.991 -0.167 -7.670) 11.078 3.764 ( 0.138 -0.176 5.826) 5.831 4.060 ( 5.980 1.393 -1.344) 6.286 4.246 ( 0.976 6.144 2.007) 6.537 4.617 ( 5.073 7.076 1.382) 8.816 4.886 ( 0.389 5.433 -0.470) 5.467 6.377 ( -4.494 -8.613 -0.509) 9.728 6.436 ( -5.325 -7.478 -0.139) 9.181 7.037 ( -2.636 -4.429 -0.708) 5.202 7.887 ( 0.941 0.674 -0.848) 1.435 8.610 ( 0.821 -1.771 0.891) 2.146 8.879 ( -3.444 -2.455 8.106) 9.143 ======================= Grid point 406 (88/126) ======================= q-point: ( 0.31 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.768 ( 0.119 11.987 -1.932) 12.142 2.941 ( 1.025 12.800 -3.510) 13.312 3.031 ( 4.409 2.124 -2.389) 5.446 3.281 ( 0.421 1.457 -0.778) 1.704 3.778 ( 2.215 -0.007 1.415) 2.628 4.076 ( -1.012 -5.281 -4.634) 7.098 4.337 ( 0.716 8.682 1.022) 8.771 4.786 ( 7.254 3.472 2.093) 8.310 4.932 ( 0.422 0.910 1.507) 1.810 6.235 ( -3.434 -3.671 -0.875) 5.103 6.301 ( -1.703 -7.840 -0.761) 8.059 6.960 ( -2.095 -2.007 -0.191) 2.908 7.914 ( 0.094 2.296 -0.873) 2.458 8.557 ( -5.237 1.554 2.312) 5.932 8.839 ( 3.932 -7.347 7.575) 11.262 ======================= Grid point 407 (89/126) ======================= q-point: ( 0.38 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.856 ( -2.021 8.951 -4.290) 10.130 3.035 ( -2.251 4.507 -1.778) 5.342 3.097 ( 1.664 0.258 -2.327) 2.872 3.238 ( -7.643 5.464 2.100) 9.628 3.818 ( -0.232 0.332 1.042) 1.118 3.999 ( 0.884 -4.482 -6.150) 7.661 4.403 ( -2.972 6.702 -0.098) 7.332 4.871 ( -1.984 -2.124 2.508) 3.839 4.947 ( 4.765 -1.816 2.113) 5.519 6.188 ( 0.360 -1.722 -0.538) 1.840 6.240 ( 3.069 -4.289 -1.727) 5.549 6.931 ( 0.025 0.002 0.079) 0.083 7.926 ( -1.758 2.608 -0.871) 3.264 8.511 ( -2.673 4.338 3.089) 5.958 8.842 ( 5.419 -8.875 7.113) 12.599 ======================= Grid point 409 (90/126) ======================= q-point: (-0.54 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.869 ( -6.388 1.271 -7.288) 9.774 2.916 ( -7.380 -0.986 1.744) 7.647 3.070 ( -6.736 -2.792 -0.465) 7.307 3.185 ( -5.988 9.724 -3.928) 12.077 3.774 ( -1.794 -0.809 3.945) 4.408 4.036 ( 2.729 1.127 -5.213) 5.992 4.362 ( -6.251 1.764 0.232) 6.500 4.760 ( -6.522 -2.246 2.691) 7.405 4.971 ( -0.295 -3.335 0.966) 3.485 6.228 ( 5.219 1.116 -0.525) 5.363 6.309 ( 7.592 -2.548 -1.075) 8.080 6.961 ( 2.830 0.749 -0.225) 2.936 7.909 ( -2.304 1.519 -0.861) 2.890 8.550 ( 0.578 5.717 2.717) 6.357 8.849 ( 5.153 -7.648 7.188) 11.693 ======================= Grid point 420 (91/126) ======================= q-point: ( 0.31 0.31 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.976 ( -0.338 7.689 -2.894) 8.222 3.018 ( 5.494 0.252 -1.965) 5.840 3.093 ( -2.067 -0.865 -0.909) 2.418 3.354 ( 3.318 4.285 2.278) 5.879 3.815 ( 1.763 3.870 -2.588) 4.978 3.949 ( -2.864 -6.471 -5.554) 8.996 4.485 ( 2.379 4.620 -0.981) 5.289 4.843 ( 2.658 2.537 3.371) 4.987 4.915 ( -2.697 -2.430 2.604) 4.468 6.176 ( -0.091 -1.949 -1.422) 2.414 6.189 ( -2.556 -2.684 -1.196) 3.895 6.931 ( -0.449 -0.767 0.021) 0.889 7.957 ( 0.910 1.441 -0.843) 1.901 8.594 ( 1.231 1.987 4.377) 4.962 8.708 ( -2.901 -4.797 6.323) 8.450 ======================= Grid point 543 (92/126) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.768 ( 0.000 0.000 24.485) 24.485 1.768 ( 0.000 -0.000 24.485) 24.485 2.293 ( 0.000 0.000 -20.738) 20.738 2.293 ( 0.000 -0.000 -20.738) 20.738 2.641 ( 0.000 0.000 34.917) 34.917 3.568 ( 0.000 0.000 -29.689) 29.689 3.754 ( 0.000 0.000 1.877) 1.877 3.754 ( 0.000 0.000 1.877) 1.877 5.446 ( 0.000 -0.000 1.073) 1.073 7.424 ( 0.000 0.000 0.253) 0.253 7.424 ( 0.000 0.000 0.253) 0.253 7.539 ( 0.000 0.000 1.657) 1.657 7.961 ( 0.000 -0.000 -0.179) 0.179 7.961 ( 0.000 0.000 -0.179) 0.179 8.742 ( 0.000 0.000 0.488) 0.488 ======================= Grid point 544 (93/126) ======================= q-point: ( 0.08 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.761 ( 2.152 1.243 23.988) 24.116 1.808 ( 0.778 0.449 22.394) 22.412 2.291 ( 2.834 1.636 -18.185) 18.477 2.395 ( 5.820 3.360 -20.805) 21.863 2.802 ( 12.963 7.484 29.618) 33.186 3.595 ( 2.704 1.561 -24.949) 25.144 3.753 ( -0.041 -0.024 2.121) 2.122 3.851 ( 7.563 4.366 0.082) 8.733 5.262 ( -12.734 -7.352 1.874) 14.823 7.301 ( -6.457 -3.728 0.986) 7.521 7.408 ( -1.721 -0.994 -0.450) 2.038 7.745 ( -3.540 -2.044 1.506) 4.357 7.840 ( 5.875 3.392 -2.881) 7.370 7.952 ( -0.348 -0.201 0.759) 0.859 8.825 ( 5.546 3.202 1.562) 6.592 ======================= Grid point 545 (94/126) ======================= q-point: ( 0.15 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.842 ( 2.858 1.650 16.575) 16.900 1.857 ( 5.743 3.316 21.110) 22.127 2.406 ( 6.358 3.671 -13.489) 15.358 2.559 ( 8.144 4.702 -19.448) 21.602 3.188 ( 19.012 10.976 19.149) 29.131 3.709 ( 7.159 4.133 -16.839) 18.758 3.753 ( 0.171 0.099 2.754) 2.761 4.061 ( 9.592 5.538 -0.894) 11.112 4.976 ( -10.543 -6.087 1.194) 12.232 7.124 ( -8.798 -5.080 0.974) 10.206 7.343 ( -3.740 -2.159 -0.803) 4.392 7.406 ( -16.598 -9.583 -0.500) 19.173 7.942 ( -0.608 -0.351 1.115) 1.318 8.161 ( 12.489 7.210 -3.125) 14.756 8.959 ( 5.763 3.327 4.078) 7.804 ======================= Grid point 546 (95/126) ======================= q-point: ( 0.23 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.956 ( 6.845 3.952 10.419) 13.077 2.010 ( 6.936 4.005 16.743) 18.560 2.567 ( 7.251 4.186 -10.011) 13.051 2.766 ( 9.417 5.437 -16.971) 20.156 3.635 ( 18.094 10.447 6.609) 21.914 3.763 ( 0.714 0.412 3.807) 3.895 3.920 ( 10.476 6.049 -6.031) 13.517 4.275 ( 8.581 4.954 -1.567) 10.031 4.788 ( -5.487 -3.168 0.446) 6.352 6.888 ( -11.611 -6.703 0.628) 13.422 7.046 ( -13.325 -7.693 0.237) 15.388 7.237 ( -5.254 -3.033 -0.539) 6.090 7.919 ( -1.419 -0.820 0.665) 1.769 8.367 ( 5.277 3.047 -3.811) 7.187 9.093 ( 5.681 3.280 5.521) 8.574 ======================= Grid point 547 (96/126) ======================= q-point: ( 0.31 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.144 ( 8.712 5.030 5.956) 11.691 2.164 ( 6.060 3.499 11.555) 13.509 2.740 ( 7.570 4.370 -7.293) 11.384 2.984 ( 8.812 5.088 -13.343) 16.780 3.788 ( 1.483 0.856 4.619) 4.926 3.967 ( 9.527 5.501 -5.581) 12.336 4.149 ( 6.892 3.979 3.559) 8.717 4.467 ( 8.515 4.916 -2.127) 10.060 4.752 ( 3.633 2.097 2.197) 4.735 6.600 ( -12.105 -6.989 0.992) 14.013 6.795 ( -8.821 -5.093 0.281) 10.190 7.107 ( -5.643 -3.258 0.100) 6.516 7.876 ( -2.226 -1.285 -0.149) 2.575 8.426 ( 0.266 0.153 -3.258) 3.273 9.213 ( 4.343 2.508 5.345) 7.329 ======================= Grid point 548 (97/126) ======================= q-point: ( 0.38 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.287 ( 4.390 2.535 6.116) 7.944 2.333 ( 6.978 4.028 1.889) 8.276 2.915 ( 7.178 4.144 -4.090) 9.243 3.155 ( 5.370 3.100 -7.958) 10.089 3.832 ( 2.232 1.289 3.689) 4.500 4.100 ( 2.679 1.547 -8.460) 9.008 4.170 ( -3.335 -1.925 4.178) 5.682 4.703 ( 10.833 6.254 -0.703) 12.529 4.928 ( 8.895 5.136 3.237) 10.769 6.364 ( -7.416 -4.282 1.456) 8.686 6.612 ( -7.174 -4.142 -0.617) 8.307 6.987 ( -4.403 -2.542 0.696) 5.132 7.822 ( -2.236 -1.291 -0.722) 2.680 8.404 ( -1.671 -0.965 -2.185) 2.914 9.292 ( 2.436 1.406 4.677) 5.457 ======================= Grid point 549 (98/126) ======================= q-point: ( 0.46 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.370 ( 2.839 1.639 0.792) 3.373 2.457 ( 3.621 2.091 -2.638) 4.944 3.047 ( 3.379 1.951 -1.491) 4.177 3.218 ( -0.096 -0.055 -0.855) 0.862 3.885 ( 2.031 1.172 0.601) 2.421 4.036 ( -5.451 -3.147 2.726) 6.859 4.168 ( 2.029 1.171 -4.013) 4.647 4.907 ( 5.057 2.920 0.147) 5.842 5.078 ( 3.603 2.080 1.662) 4.480 6.279 ( -0.062 -0.036 1.143) 1.145 6.463 ( -4.974 -2.872 -1.385) 5.908 6.914 ( -1.622 -0.937 0.944) 2.097 7.781 ( -1.086 -0.627 -0.730) 1.451 8.367 ( -1.149 -0.664 -1.059) 1.698 9.330 ( 0.913 0.527 3.995) 4.132 ======================= Grid point 550 (99/126) ======================= q-point: (-0.46 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.420 ( 1.409 0.814 -4.202) 4.507 2.505 ( 0.525 0.303 -7.440) 7.464 3.039 ( -4.410 -2.546 -0.616) 5.130 3.151 ( -5.487 -3.168 5.660) 8.496 3.914 ( 0.306 0.177 -2.100) 2.130 3.936 ( -2.575 -1.487 8.956) 9.436 4.215 ( 1.670 0.964 -5.048) 5.404 4.884 ( -6.143 -3.547 2.114) 7.401 5.114 ( -1.341 -0.774 -1.543) 2.186 6.293 ( 0.786 0.454 -0.075) 0.911 6.456 ( 4.883 2.819 -0.877) 5.706 6.916 ( 1.748 1.009 0.790) 2.167 7.777 ( 0.766 0.442 -0.334) 0.945 8.358 ( 0.387 0.223 -0.156) 0.473 9.337 ( -0.298 -0.172 3.275) 3.293 ======================= Grid point 551 (100/126) ======================= q-point: (-0.38 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.434 ( -0.228 -0.132 -8.729) 8.733 2.472 ( -3.881 -2.241 -12.192) 12.990 2.866 ( -8.955 -5.170 1.139) 10.403 2.970 ( -9.787 -5.651 10.473) 15.408 3.899 ( -1.548 -0.893 -2.752) 3.281 3.903 ( -1.442 -0.833 10.833) 10.960 4.228 ( -0.859 -0.496 -1.747) 2.009 4.686 ( -9.857 -5.691 0.898) 11.417 4.989 ( -8.450 -4.879 -2.464) 10.063 6.382 ( 7.212 4.164 -0.175) 8.330 6.615 ( 7.840 4.527 -1.072) 9.117 6.990 ( 4.348 2.510 0.441) 5.039 7.814 ( 2.302 1.329 0.004) 2.658 8.378 ( 0.981 0.566 0.478) 1.229 9.314 ( -1.747 -1.008 2.407) 3.140 ======================= Grid point 552 (101/126) ======================= q-point: (-0.31 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.292 ( -11.284 -6.515 -7.541) 15.054 2.408 ( -1.959 -1.131 -12.992) 13.187 2.700 ( -4.655 -2.688 -4.434) 6.968 2.708 ( -12.353 -7.132 14.501) 20.341 3.794 ( -9.109 -5.259 10.532) 14.885 3.851 ( -2.268 -1.309 -1.751) 3.150 4.165 ( -4.925 -2.843 2.579) 6.244 4.448 ( -10.304 -5.949 -0.359) 11.903 4.811 ( -4.767 -2.752 -3.190) 6.362 6.607 ( 11.503 6.641 0.366) 13.287 6.812 ( 9.169 5.294 -1.442) 10.685 7.106 ( 5.362 3.095 0.223) 6.195 7.875 ( 2.720 1.570 -0.075) 3.142 8.386 ( -0.674 -0.389 0.800) 1.116 9.251 ( -3.680 -2.125 1.384) 4.469 ======================= Grid point 553 (102/126) ======================= q-point: (-0.23 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.008 ( -11.749 -6.783 4.847) 14.406 2.341 ( -4.640 -2.679 -15.673) 16.564 2.419 ( -11.119 -6.419 17.249) 21.503 2.620 ( -3.075 -1.776 -14.919) 15.336 3.490 ( -15.797 -9.120 15.413) 23.881 3.802 ( -1.830 -1.057 -0.192) 2.122 3.979 ( -10.516 -6.071 -5.599) 13.371 4.227 ( -8.609 -4.970 2.370) 10.220 4.804 ( 3.834 2.214 -1.039) 4.548 6.889 ( 11.849 6.841 0.739) 13.702 7.057 ( 12.366 7.139 -0.975) 14.312 7.228 ( 4.910 2.835 0.331) 5.680 7.932 ( 1.992 1.150 -0.541) 2.363 8.325 ( -5.043 -2.912 0.595) 5.854 9.142 ( -5.634 -3.253 0.489) 6.524 ======================= Grid point 554 (103/126) ======================= q-point: (-0.15 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.788 ( -6.534 -3.772 16.733) 18.355 2.113 ( -11.017 -6.361 16.482) 20.821 2.297 ( -2.534 -1.463 -14.228) 14.526 2.530 ( -4.903 -2.831 -20.908) 21.661 3.111 ( -15.863 -9.159 23.239) 29.590 3.740 ( -8.694 -5.020 -16.218) 19.074 3.770 ( -0.929 -0.536 1.040) 1.494 4.028 ( -8.579 -4.953 2.449) 10.204 4.971 ( 10.303 5.949 1.664) 12.013 7.132 ( 8.932 5.157 0.357) 10.320 7.329 ( 3.640 2.102 0.621) 4.249 7.396 ( 16.167 9.334 0.400) 18.672 7.964 ( 0.762 0.440 -0.988) 1.323 8.133 ( -11.638 -6.719 -0.214) 13.440 8.995 ( -6.835 -3.946 0.302) 7.898 ======================= Grid point 555 (104/126) ======================= q-point: (-0.08 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.717 ( 0.302 0.174 23.890) 23.892 1.892 ( -7.645 -4.414 22.098) 23.796 2.263 ( -0.228 -0.132 -18.869) 18.871 2.399 ( -5.743 -3.316 -21.390) 22.395 2.786 ( -11.188 -6.460 30.591) 33.207 3.600 ( -3.327 -1.921 -25.037) 25.330 3.757 ( -0.263 -0.152 1.659) 1.686 3.842 ( -6.742 -3.893 1.243) 7.884 5.260 ( 12.966 7.486 2.140) 15.124 7.308 ( 6.301 3.638 0.379) 7.286 7.396 ( 2.074 1.197 0.691) 2.493 7.766 ( 14.152 8.171 0.722) 16.358 7.801 ( -15.519 -8.960 -0.277) 17.921 7.970 ( -0.178 -0.103 -0.921) 0.944 8.834 ( -6.484 -3.743 0.603) 7.511 ======================= Grid point 557 (105/126) ======================= q-point: ( 0.08 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.760 ( 3.160 2.850 19.572) 20.029 1.966 ( -2.275 11.447 19.673) 22.874 2.326 ( 5.535 2.328 -15.428) 16.556 2.503 ( 4.079 6.055 -20.723) 21.972 3.044 ( 11.776 15.387 23.762) 30.660 3.678 ( 2.938 7.020 -19.049) 20.513 3.763 ( -0.015 1.075 1.964) 2.239 3.984 ( 5.977 8.006 0.567) 10.007 5.043 ( -6.599 -11.889 1.813) 13.718 7.180 ( -5.011 -7.974 0.682) 9.442 7.360 ( -1.315 -3.569 -0.035) 3.804 7.502 ( -9.145 -16.858 0.096) 19.179 7.917 ( -0.163 0.911 -0.461) 1.034 8.113 ( 8.496 13.429 -1.134) 15.931 8.929 ( 2.080 6.124 1.890) 6.738 ======================= Grid point 558 (106/126) ======================= q-point: ( 0.15 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.879 ( 5.378 5.897 12.082) 14.480 2.068 ( -0.420 13.439 17.282) 21.897 2.480 ( 7.577 3.899 -11.017) 13.928 2.661 ( 7.831 4.737 -18.617) 20.744 3.453 ( 16.270 14.404 13.540) 25.603 3.775 ( -0.183 2.040 2.638) 3.340 3.847 ( 6.374 9.154 -10.586) 15.379 4.179 ( 7.793 5.902 -0.361) 9.782 4.841 ( -5.485 -6.260 0.420) 8.333 6.983 ( -7.873 -8.621 0.669) 11.694 7.140 ( -10.819 -14.887 0.101) 18.404 7.295 ( -3.984 -3.173 -0.749) 5.148 7.911 ( 0.172 -1.554 0.141) 1.570 8.362 ( 4.669 10.319 -2.453) 11.589 9.025 ( 3.963 2.660 4.221) 6.372 ======================= Grid point 559 (107/126) ======================= q-point: ( 0.23 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.062 ( 7.018 8.276 6.367) 12.580 2.209 ( 0.511 13.427 13.694) 19.185 2.653 ( 7.377 4.317 -7.986) 11.697 2.868 ( 9.995 4.676 -15.289) 18.855 3.791 ( 0.916 2.746 3.890) 4.849 3.850 ( 11.851 9.476 1.056) 15.210 4.065 ( 7.853 7.467 -0.243) 10.839 4.369 ( 8.009 4.566 -1.649) 9.366 4.739 ( -1.065 -1.021 0.600) 1.592 6.726 ( -11.100 -8.887 0.491) 14.227 6.849 ( -6.978 -11.006 0.514) 13.042 7.180 ( -5.546 -2.890 -0.420) 6.268 7.891 ( -0.844 -1.443 -0.122) 1.676 8.471 ( -1.368 6.062 -2.778) 6.807 9.124 ( 5.931 -0.531 5.165) 7.883 ======================= Grid point 560 (108/126) ======================= q-point: ( 0.31 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.270 ( 6.141 8.861 2.659) 11.104 2.343 ( -0.239 12.220 9.017) 15.188 2.827 ( 7.612 4.215 -5.465) 10.275 3.078 ( 7.927 4.324 -10.633) 13.949 3.825 ( 0.764 2.445 4.405) 5.096 4.060 ( 4.713 3.268 -6.544) 8.701 4.191 ( 0.146 0.430 2.957) 2.992 4.576 ( 10.371 6.054 -0.748) 12.032 4.823 ( 7.835 4.466 2.559) 9.374 6.457 ( -9.487 -6.832 1.053) 11.738 6.651 ( -4.889 -8.579 -0.047) 9.874 7.053 ( -5.563 -2.384 0.132) 6.054 7.854 ( -2.045 -0.525 -0.611) 2.198 8.461 ( -4.044 2.839 -2.067) 5.356 9.210 ( 5.646 -2.750 4.798) 7.904 ======================= Grid point 561 (109/126) ======================= q-point: ( 0.38 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.431 ( -0.093 10.969 1.081) 11.022 2.446 ( 1.248 7.474 1.757) 7.779 2.992 ( 6.068 3.405 -2.466) 7.382 3.207 ( 2.623 2.113 -4.448) 5.580 3.867 ( 1.566 1.522 2.692) 3.466 4.084 ( -3.001 -3.424 -4.709) 6.550 4.169 ( -0.297 2.779 1.244) 3.059 4.819 ( 9.269 5.017 -0.604) 10.557 5.006 ( 6.743 2.176 2.799) 7.618 6.288 ( -3.258 -3.254 1.087) 4.731 6.493 ( -4.148 -7.200 -0.874) 8.356 6.952 ( -3.605 -1.069 0.562) 3.802 7.815 ( -2.354 0.808 -0.783) 2.609 8.411 ( -3.601 1.515 -1.091) 4.056 9.263 ( 4.401 -4.123 4.181) 7.338 ======================= Grid point 562 (110/126) ======================= q-point: ( 0.46 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.492 ( -3.263 8.489 -0.837) 9.133 2.534 ( -0.331 6.816 -5.477) 8.750 3.069 ( -0.416 0.115 -0.892) 0.991 3.206 ( -3.113 -1.104 2.399) 4.082 3.904 ( 1.282 0.358 0.747) 1.526 3.980 ( -3.728 -2.099 2.832) 5.131 4.208 ( 0.660 2.768 -3.638) 4.618 4.929 ( -1.209 -0.870 1.566) 2.161 5.087 ( 3.031 -1.037 -0.252) 3.214 6.269 ( 1.543 -1.282 0.492) 2.066 6.394 ( 1.423 -3.326 -1.118) 3.786 6.915 ( -0.408 0.827 0.643) 1.124 7.795 ( -1.400 1.976 -0.506) 2.474 8.382 ( -1.652 2.178 -0.254) 2.746 9.283 ( 3.234 -4.989 3.571) 6.935 ======================= Grid point 564 (111/126) ======================= q-point: (-0.46 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.492 ( -4.032 3.813 -6.257) 8.363 2.569 ( -4.171 7.695 -9.355) 12.811 2.963 ( -7.878 -4.899 0.792) 9.311 3.086 ( -8.147 -3.187 7.278) 11.380 3.915 ( -0.100 0.370 7.058) 7.069 3.930 ( -1.782 0.255 -0.375) 1.839 4.234 ( -0.132 0.917 -3.345) 3.471 4.794 ( -8.581 -5.136 1.689) 10.142 5.056 ( -4.339 -4.667 -1.909) 6.652 6.302 ( 4.784 0.867 -0.176) 4.865 6.490 ( 8.666 0.353 -0.753) 8.706 6.954 ( 2.799 2.536 0.385) 3.796 7.808 ( 0.298 2.319 -0.089) 2.339 8.397 ( -0.304 3.865 0.344) 3.892 9.276 ( 2.035 -5.707 2.883) 6.710 ======================= Grid point 565 (112/126) ======================= q-point: (-0.38 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.403 ( -8.103 -2.633 -10.432) 13.469 2.536 ( -7.833 6.977 -9.900) 14.424 2.773 ( -6.851 -3.210 0.107) 7.567 2.860 ( -12.199 -5.627 10.683) 17.164 3.891 ( -3.388 -0.335 7.025) 7.807 3.894 ( -3.825 0.348 0.477) 3.870 4.210 ( -2.800 -1.087 0.843) 3.120 4.570 ( -10.163 -5.633 0.076) 11.620 4.880 ( -7.483 -5.370 -2.748) 9.612 6.468 ( 10.439 4.262 0.112) 11.276 6.661 ( 10.441 0.115 -1.070) 10.496 7.054 ( 4.752 3.518 0.039) 5.913 7.847 ( 1.738 1.529 0.061) 2.315 8.435 ( -1.237 5.239 0.715) 5.431 9.237 ( 0.361 -6.307 2.076) 6.650 ======================= Grid point 566 (113/126) ======================= q-point: (-0.31 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.159 ( -12.776 -5.940 -1.889) 14.216 2.459 ( -7.709 4.743 -12.241) 15.224 2.559 ( -13.011 -7.838 16.126) 22.153 2.679 ( -4.378 0.756 -11.303) 12.145 3.714 ( -14.707 -1.903 10.901) 18.405 3.839 ( -2.900 -0.182 -0.205) 2.913 4.098 ( -8.131 -3.344 -0.237) 8.795 4.341 ( -9.665 -4.188 0.348) 10.539 4.772 ( 0.025 -1.232 -2.351) 2.654 6.725 ( 12.992 4.800 0.633) 13.865 6.864 ( 13.006 0.244 -1.078) 13.052 7.177 ( 5.001 3.395 -0.143) 6.046 7.891 ( 2.237 -0.087 -0.177) 2.245 8.438 ( -5.013 5.133 0.640) 7.203 9.160 ( -1.856 -6.174 1.372) 6.591 ======================= Grid point 567 (114/126) ======================= q-point: (-0.23 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.900 ( -10.215 -3.545 9.743) 14.555 2.237 ( -12.292 -8.423 14.691) 20.925 2.389 ( -6.385 3.481 -10.880) 13.087 2.608 ( -5.227 0.779 -18.415) 19.159 3.385 ( -19.860 -0.768 17.050) 26.186 3.793 ( -2.065 -0.344 1.006) 2.323 3.876 ( -11.430 -3.593 -10.210) 15.742 4.154 ( -9.031 -1.602 1.963) 9.380 4.844 ( 7.541 1.261 0.175) 7.648 6.985 ( 11.740 2.404 0.604) 11.999 7.141 ( 17.550 1.710 -0.061) 17.634 7.289 ( 4.494 2.356 -0.211) 5.078 7.918 ( 1.708 -1.576 -0.508) 2.379 8.342 ( -11.135 2.957 -0.227) 11.523 9.052 ( -4.244 -4.375 1.336) 6.240 ======================= Grid point 572 (115/126) ======================= q-point: ( 0.15 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.070 ( 4.092 12.304 3.349) 13.392 2.377 ( -1.198 16.681 14.439) 22.095 2.565 ( 8.037 4.562 -7.547) 11.932 2.742 ( 8.214 3.391 -16.307) 18.571 3.734 ( 11.363 12.345 8.525) 18.820 3.828 ( 0.513 3.064 2.171) 3.790 4.048 ( 4.189 9.655 -3.363) 11.049 4.304 ( 5.126 6.942 0.021) 8.630 4.753 ( -1.980 -1.838 -0.929) 2.857 6.786 ( -5.939 -10.875 0.471) 12.400 6.848 ( -8.307 -13.015 -0.098) 15.440 7.217 ( -2.554 -4.640 -0.597) 5.330 7.886 ( -0.560 -1.025 -0.254) 1.195 8.525 ( 4.238 5.167 -0.834) 6.735 9.063 ( -0.675 1.430 3.263) 3.625 ======================= Grid point 573 (116/126) ======================= q-point: ( 0.23 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.281 ( 5.071 12.680 0.656) 13.672 2.522 ( -1.989 16.967 10.984) 20.310 2.741 ( 7.024 4.453 -5.157) 9.786 2.956 ( 10.870 3.973 -12.458) 17.004 3.849 ( -0.327 2.551 4.208) 4.932 3.995 ( 6.928 4.091 -1.650) 8.213 4.190 ( 2.453 4.652 1.624) 5.504 4.479 ( 7.451 6.777 -0.535) 10.086 4.768 ( 3.111 4.000 0.259) 5.074 6.548 ( -9.255 -8.567 0.272) 12.614 6.625 ( -3.897 -10.752 0.242) 11.439 7.111 ( -4.228 -3.997 -0.451) 5.836 7.872 ( -0.451 -0.386 -0.468) 0.756 8.579 ( -3.203 4.182 -1.048) 5.371 9.077 ( 3.711 -3.746 4.268) 6.784 ======================= Grid point 574 (117/126) ======================= q-point: ( 0.31 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.479 ( 3.090 11.336 -0.611) 11.765 2.642 ( -3.803 16.622 6.310) 18.181 2.909 ( 7.274 3.915 -3.428) 8.944 3.158 ( 6.757 3.636 -7.206) 10.527 3.859 ( 0.192 0.128 4.309) 4.315 4.070 ( 0.790 -2.509 -6.260) 6.790 4.226 ( -1.333 4.283 2.280) 5.032 4.703 ( 9.676 6.109 -0.183) 11.445 4.911 ( 6.583 3.799 2.033) 7.868 6.329 ( -6.511 -5.818 0.468) 8.744 6.468 ( -2.885 -9.254 -0.242) 9.697 7.003 ( -3.873 -2.532 -0.079) 4.628 7.861 ( -1.231 1.219 -0.696) 1.868 8.526 ( -6.195 3.328 -0.340) 7.041 9.110 ( 5.850 -6.876 4.010) 9.878 ======================= Grid point 575 (118/126) ======================= q-point: ( 0.38 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.601 ( -0.963 8.641 -1.984) 8.918 2.726 ( -5.293 16.070 0.607) 16.930 3.051 ( 4.069 2.390 -1.144) 4.855 3.237 ( -0.594 0.804 -1.254) 1.604 3.871 ( 2.074 -1.081 2.585) 3.485 4.004 ( -2.573 -4.344 -3.606) 6.204 4.261 ( -1.385 6.129 -0.096) 6.284 4.897 ( 5.744 2.569 0.045) 6.293 5.012 ( 3.318 -1.319 1.817) 4.006 6.229 ( 0.049 -2.635 0.269) 2.649 6.340 ( -1.275 -7.438 -0.747) 7.584 6.938 ( -1.695 -0.445 0.200) 1.764 7.853 ( -1.949 2.762 -0.590) 3.431 8.463 ( -4.321 3.588 0.323) 5.625 9.134 ( 5.640 -8.301 3.555) 10.647 ======================= Grid point 576 (119/126) ======================= q-point: (-0.54 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.622 ( -4.893 6.142 -4.267) 8.937 2.781 ( -6.262 14.543 -4.875) 16.568 3.041 ( -5.519 -3.100 0.022) 6.330 3.179 ( -5.038 -1.329 4.250) 6.724 3.904 ( 1.603 -0.222 5.200) 5.446 3.941 ( 0.066 -2.039 -3.371) 3.940 4.280 ( -2.641 4.239 -1.663) 5.264 4.877 ( -5.840 -3.855 1.949) 7.264 5.043 ( 1.151 -3.135 -1.000) 3.486 6.233 ( 2.661 -1.617 -0.006) 3.114 6.339 ( 6.987 -2.388 -0.672) 7.415 6.938 ( 1.279 1.239 0.154) 1.787 7.849 ( -1.748 2.957 -0.231) 3.442 8.459 ( -1.328 5.550 0.654) 5.744 9.138 ( 4.797 -8.954 3.135) 10.631 ======================= Grid point 577 (120/126) ======================= q-point: (-0.46 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.549 ( -8.804 1.915 -7.714) 11.861 2.785 ( -9.605 11.091 -7.307) 16.391 2.865 ( -7.094 -3.129 0.932) 7.809 3.012 ( -10.862 -4.608 6.854) 13.646 3.909 ( 0.387 -1.532 5.628) 5.846 3.954 ( -0.664 2.402 -0.969) 2.674 4.258 ( -3.083 1.454 -0.932) 3.534 4.690 ( -9.500 -4.655 1.070) 10.633 4.949 ( -6.109 -5.122 -1.605) 8.132 6.335 ( 8.486 2.259 0.045) 8.781 6.471 ( 9.741 -1.994 -0.603) 9.961 7.004 ( 4.133 2.039 -0.152) 4.611 7.854 ( -0.530 1.860 -0.008) 1.934 8.515 ( -0.387 7.314 0.791) 7.367 9.122 ( 3.612 -8.728 2.715) 9.828 ======================= Grid point 578 (121/126) ======================= q-point: (-0.38 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.340 ( -13.289 -3.458 -4.693) 14.512 2.667 ( -9.035 3.877 -1.660) 9.971 2.716 ( -13.788 -7.529 9.444) 18.329 2.801 ( -6.638 5.813 -11.303) 14.339 3.879 ( -2.358 -1.134 3.928) 4.719 3.921 ( -7.018 2.673 2.406) 7.886 4.195 ( -5.274 -0.302 1.253) 5.429 4.477 ( -9.922 -2.861 -0.253) 10.330 4.792 ( -5.068 -2.974 -1.974) 6.199 6.548 ( 11.831 3.336 0.323) 12.297 6.633 ( 11.600 -2.376 -0.577) 11.855 7.111 ( 5.522 1.668 -0.447) 5.786 7.868 ( 0.673 0.537 -0.098) 0.866 8.565 ( -2.426 5.945 0.464) 6.438 9.093 ( 1.840 -6.284 2.585) 7.039 ======================= Grid point 586 (122/126) ======================= q-point: ( 0.23 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.544 ( 4.269 12.493 -3.401) 13.633 2.822 ( 3.459 6.748 2.682) 8.043 2.874 ( 0.371 13.606 2.943) 13.926 3.029 ( 12.189 3.506 -8.422) 15.225 3.872 ( -2.014 -0.498 4.442) 4.903 4.014 ( 2.793 -1.679 -2.733) 4.253 4.273 ( 1.594 4.193 0.690) 4.539 4.638 ( 5.228 8.455 0.571) 9.957 4.881 ( 2.308 6.235 -0.120) 6.649 6.373 ( -5.068 -8.816 -0.035) 10.169 6.433 ( -4.880 -7.972 -0.090) 9.347 7.026 ( -2.401 -4.139 -0.365) 4.799 7.876 ( 0.706 0.750 -0.325) 1.080 8.624 ( 0.507 0.069 0.427) 0.666 8.997 ( -2.547 -3.411 3.394) 5.444 ======================= Grid point 587 (123/126) ======================= q-point: ( 0.31 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.713 ( 0.528 11.431 -1.899) 11.600 2.935 ( 0.926 7.836 1.635) 8.058 3.004 ( 2.256 7.687 -0.211) 8.014 3.235 ( 4.905 4.946 -3.546) 7.816 3.824 ( -0.116 -2.918 3.102) 4.260 3.987 ( -1.235 -5.331 -4.406) 7.025 4.349 ( 0.226 6.980 0.393) 6.995 4.813 ( 6.558 4.677 0.479) 8.069 4.962 ( 1.877 1.051 1.344) 2.536 6.224 ( -3.193 -4.518 -0.298) 5.540 6.291 ( -2.409 -7.887 -0.235) 8.250 6.957 ( -1.712 -1.875 -0.099) 2.541 7.900 ( -0.014 2.426 -0.486) 2.474 8.593 ( -5.030 3.296 1.019) 6.100 8.951 ( 3.790 -8.254 3.277) 9.656 ======================= Grid point 588 (124/126) ======================= q-point: ( 0.38 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.782 ( -4.354 8.972 -2.439) 10.267 3.000 ( -2.867 7.670 -1.030) 8.253 3.078 ( 0.134 -0.147 -0.312) 0.370 3.273 ( -5.398 5.039 1.073) 7.462 3.846 ( 4.268 -1.086 1.837) 4.772 3.900 ( -0.676 -5.729 -3.789) 6.901 4.394 ( -3.224 6.193 -0.426) 6.995 4.912 ( -0.784 -1.168 1.333) 1.938 4.974 ( 2.712 -1.728 0.617) 3.275 6.181 ( 0.999 -2.135 -0.211) 2.367 6.216 ( 2.712 -4.303 -0.651) 5.128 6.933 ( 0.072 -0.113 0.035) 0.138 7.913 ( -1.682 2.700 -0.377) 3.203 8.558 ( -3.402 5.846 1.389) 6.905 8.946 ( 5.699 -9.711 2.992) 11.651 ======================= Grid point 590 (125/126) ======================= q-point: (-0.54 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.737 ( -8.880 3.976 -4.532) 10.733 2.948 ( -5.747 -3.069 0.708) 6.553 3.037 ( -5.861 5.583 -2.922) 8.606 3.167 ( -10.960 1.669 2.394) 11.342 3.851 ( 2.567 -3.627 2.639) 5.168 3.948 ( 4.017 1.945 -2.587) 5.159 4.357 ( -5.598 2.498 -0.478) 6.149 4.803 ( -7.294 -2.412 1.470) 7.822 4.978 ( -1.480 -2.568 -0.234) 2.973 6.222 ( 5.673 0.454 -0.102) 5.692 6.293 ( 8.002 -1.880 -0.490) 8.234 6.957 ( 2.489 0.530 -0.117) 2.547 7.897 ( -2.228 1.450 -0.229) 2.668 8.591 ( -0.531 6.112 1.215) 6.254 8.954 ( 5.488 -7.613 2.959) 9.840 ======================= Grid point 601 (126/126) ======================= q-point: ( 0.31 0.31 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.913 ( 3.447 7.005 -2.126) 8.092 3.002 ( 1.398 1.860 -0.300) 2.346 3.083 ( -1.038 -1.320 -0.209) 1.693 3.386 ( 4.813 7.088 0.899) 8.615 3.788 ( -1.103 0.479 -0.314) 1.243 3.863 ( -2.286 -6.226 -2.743) 7.178 4.467 ( 2.020 3.663 -0.602) 4.226 4.890 ( 2.213 3.074 1.312) 4.009 4.952 ( -1.548 -1.807 1.060) 2.605 6.157 ( -0.736 -1.765 -0.505) 1.978 6.172 ( -2.210 -3.351 -0.491) 4.044 6.932 ( -0.365 -0.629 0.014) 0.727 7.944 ( 0.867 1.437 -0.375) 1.720 8.660 ( 1.866 3.219 1.903) 4.180 8.802 ( -3.329 -5.713 2.692) 7.139 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/17745 10.0 2324.737 2324.737 2255.764 0.000 0.000 -0.000 3/17745 20.0 475.656 475.656 549.226 0.000 0.000 -0.000 3/17745 30.0 168.603 168.603 186.713 0.000 0.000 -0.000 3/17745 40.0 97.777 97.777 106.570 -0.000 0.000 -0.000 3/17745 50.0 67.270 67.270 73.185 -0.000 0.000 -0.000 3/17745 60.0 50.297 50.297 54.619 -0.000 0.000 0.000 3/17745 70.0 39.723 39.723 42.994 -0.000 0.000 0.000 3/17745 80.0 32.653 32.653 35.199 -0.000 0.000 0.000 3/17745 90.0 27.665 27.665 29.696 -0.000 0.000 0.000 3/17745 100.0 23.990 23.990 25.646 -0.000 0.000 0.000 3/17745 110.0 21.183 21.183 22.560 -0.000 0.000 0.000 3/17745 120.0 18.977 18.977 20.141 -0.000 0.000 0.000 3/17745 130.0 17.198 17.198 18.196 -0.000 0.000 0.000 3/17745 140.0 15.735 15.735 16.602 -0.000 0.000 0.000 3/17745 150.0 14.509 14.509 15.271 -0.000 0.000 0.000 3/17745 160.0 13.468 13.468 14.144 -0.000 0.000 0.000 3/17745 170.0 12.572 12.572 13.177 -0.000 0.000 0.000 3/17745 180.0 11.792 11.792 12.338 -0.000 0.000 0.000 3/17745 190.0 11.107 11.107 11.603 -0.000 0.000 0.000 3/17745 200.0 10.499 10.499 10.953 -0.000 0.000 0.000 3/17745 210.0 9.958 9.958 10.375 -0.000 0.000 0.000 3/17745 220.0 9.471 9.471 9.856 -0.000 0.000 0.000 3/17745 230.0 9.031 9.031 9.389 -0.000 0.000 0.000 3/17745 240.0 8.631 8.631 8.965 -0.000 0.000 0.000 3/17745 250.0 8.267 8.267 8.579 -0.000 0.000 0.000 3/17745 260.0 7.932 7.932 8.225 -0.000 0.000 0.000 3/17745 270.0 7.625 7.625 7.901 -0.000 0.000 0.000 3/17745 280.0 7.341 7.341 7.601 -0.000 0.000 0.000 3/17745 290.0 7.078 7.078 7.324 -0.000 0.000 0.000 3/17745 300.0 6.833 6.833 7.067 -0.000 0.000 0.000 3/17745 310.0 6.606 6.606 6.828 -0.000 0.000 0.000 3/17745 320.0 6.393 6.393 6.605 -0.000 0.000 0.000 3/17745 330.0 6.194 6.194 6.397 -0.000 0.000 0.000 3/17745 340.0 6.007 6.007 6.201 -0.000 0.000 0.000 3/17745 350.0 5.831 5.831 6.017 -0.000 0.000 0.000 3/17745 360.0 5.665 5.665 5.844 -0.000 0.000 0.000 3/17745 370.0 5.509 5.509 5.681 -0.000 0.000 0.000 3/17745 380.0 5.361 5.361 5.527 -0.000 0.000 0.000 3/17745 390.0 5.221 5.221 5.381 -0.000 0.000 0.000 3/17745 400.0 5.089 5.089 5.243 -0.000 0.000 0.000 3/17745 410.0 4.963 4.963 5.111 -0.000 0.000 0.000 3/17745 420.0 4.843 4.843 4.987 -0.000 0.000 0.000 3/17745 430.0 4.729 4.729 4.868 -0.000 0.000 0.000 3/17745 440.0 4.620 4.620 4.755 -0.000 0.000 0.000 3/17745 450.0 4.516 4.516 4.647 -0.000 0.000 0.000 3/17745 460.0 4.417 4.417 4.544 -0.000 0.000 0.000 3/17745 470.0 4.322 4.322 4.445 -0.000 0.000 0.000 3/17745 480.0 4.231 4.231 4.351 -0.000 0.000 0.000 3/17745 490.0 4.144 4.144 4.261 -0.000 0.000 0.000 3/17745 500.0 4.060 4.060 4.174 -0.000 0.000 0.000 3/17745 510.0 3.980 3.980 4.091 -0.000 0.000 0.000 3/17745 520.0 3.903 3.903 4.011 -0.000 0.000 0.000 3/17745 530.0 3.829 3.829 3.935 -0.000 0.000 0.000 3/17745 540.0 3.757 3.757 3.861 -0.000 0.000 0.000 3/17745 550.0 3.689 3.689 3.790 -0.000 0.000 0.000 3/17745 560.0 3.623 3.623 3.721 -0.000 0.000 0.000 3/17745 570.0 3.559 3.559 3.655 -0.000 0.000 0.000 3/17745 580.0 3.497 3.497 3.591 -0.000 0.000 0.000 3/17745 590.0 3.438 3.438 3.530 -0.000 0.000 0.000 3/17745 600.0 3.380 3.380 3.470 -0.000 0.000 0.000 3/17745 610.0 3.324 3.324 3.413 -0.000 0.000 0.000 3/17745 620.0 3.271 3.271 3.357 -0.000 0.000 0.000 3/17745 630.0 3.218 3.218 3.304 -0.000 0.000 0.000 3/17745 640.0 3.168 3.168 3.251 -0.000 0.000 0.000 3/17745 650.0 3.119 3.119 3.201 -0.000 0.000 0.000 3/17745 660.0 3.072 3.072 3.152 -0.000 0.000 0.000 3/17745 670.0 3.026 3.026 3.105 -0.000 0.000 0.000 3/17745 680.0 2.981 2.981 3.059 -0.000 0.000 0.000 3/17745 690.0 2.938 2.938 3.014 -0.000 0.000 0.000 3/17745 700.0 2.896 2.896 2.971 -0.000 0.000 0.000 3/17745 710.0 2.855 2.855 2.929 -0.000 0.000 0.000 3/17745 720.0 2.815 2.815 2.888 -0.000 0.000 0.000 3/17745 730.0 2.777 2.777 2.848 -0.000 0.000 0.000 3/17745 740.0 2.739 2.739 2.809 -0.000 0.000 0.000 3/17745 750.0 2.703 2.703 2.771 -0.000 0.000 0.000 3/17745 760.0 2.667 2.667 2.735 -0.000 0.000 0.000 3/17745 770.0 2.632 2.632 2.699 -0.000 0.000 0.000 3/17745 780.0 2.599 2.599 2.664 -0.000 0.000 0.000 3/17745 790.0 2.566 2.566 2.630 -0.000 0.000 0.000 3/17745 800.0 2.534 2.534 2.597 -0.000 0.000 0.000 3/17745 810.0 2.502 2.502 2.565 -0.000 0.000 0.000 3/17745 820.0 2.472 2.472 2.534 -0.000 0.000 0.000 3/17745 830.0 2.442 2.442 2.503 -0.000 0.000 0.000 3/17745 840.0 2.413 2.413 2.473 -0.000 0.000 0.000 3/17745 850.0 2.385 2.385 2.444 -0.000 0.000 0.000 3/17745 860.0 2.357 2.357 2.415 -0.000 0.000 0.000 3/17745 870.0 2.330 2.330 2.388 -0.000 0.000 0.000 3/17745 880.0 2.303 2.303 2.360 -0.000 0.000 0.000 3/17745 890.0 2.277 2.277 2.334 -0.000 0.000 0.000 3/17745 900.0 2.252 2.252 2.308 -0.000 0.000 0.000 3/17745 910.0 2.227 2.227 2.282 -0.000 0.000 0.000 3/17745 920.0 2.203 2.203 2.257 -0.000 0.000 0.000 3/17745 930.0 2.180 2.180 2.233 -0.000 0.000 0.000 3/17745 940.0 2.156 2.156 2.209 -0.000 0.000 0.000 3/17745 950.0 2.134 2.134 2.186 -0.000 0.000 0.000 3/17745 960.0 2.112 2.112 2.163 -0.000 0.000 0.000 3/17745 970.0 2.090 2.090 2.141 -0.000 0.000 0.000 3/17745 980.0 2.068 2.068 2.119 -0.000 0.000 0.000 3/17745 990.0 2.048 2.048 2.097 -0.000 0.000 0.000 3/17745 1000.0 2.027 2.027 2.076 -0.000 0.000 0.000 3/17745 Thermal conductivity related properties were written into "kappa-m13137.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:24:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|