----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:09:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 216 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.764882851088764 0.000000000000000 0.000000000000000 b -1.882441425544382 3.260484191315255 0.000000000000000 c 0.000000000000000 0.000000000000000 6.393972880000000 Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 *2 Be 0.66666666666667 0.33333333333333 0.37501743326542 9.012 3 Be 0.33333333333333 0.66666666666667 0.62498256673458 9.012 *4 As 0.33333333333333 0.66666666666667 0.26372949319579 74.922 5 As 0.66666666666667 0.33333333333333 0.73627050680421 74.922 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.764882851088764 0.000000000000000 0.000000000000000 b -1.882441425544382 3.260484191315255 0.000000000000000 c 0.000000000000000 0.000000000000000 6.393972880000000 Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 *2 Be 0.66666666666667 0.33333333333333 0.37501743326542 9.012 > 2 3 Be 0.33333333333333 0.66666666666667 0.62498256673458 9.012 > 3 *4 As 0.33333333333333 0.66666666666667 0.26372949319579 74.922 > 4 5 As 0.66666666666667 0.33333333333333 0.73627050680421 74.922 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.294648553266292 0.000000000000000 0.000000000000000 b -5.647324276633146 9.781452573945765 0.000000000000000 c 0.000000000000000 0.000000000000000 12.787945759999999 Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.33333333333333 0.00000000000000 0.00000000000000 24.305 > 1 3 Mg 0.66666666666667 0.00000000000000 0.00000000000000 24.305 > 1 4 Mg 0.00000000000000 0.33333333333333 0.00000000000000 24.305 > 1 5 Mg 0.33333333333333 0.33333333333333 0.00000000000000 24.305 > 1 6 Mg 0.66666666666667 0.33333333333333 0.00000000000000 24.305 > 1 7 Mg 0.00000000000000 0.66666666666667 0.00000000000000 24.305 > 1 8 Mg 0.33333333333333 0.66666666666667 0.00000000000000 24.305 > 1 9 Mg 0.66666666666667 0.66666666666667 0.00000000000000 24.305 > 1 10 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 1 11 Mg 0.33333333333333 0.00000000000000 0.50000000000000 24.305 > 1 12 Mg 0.66666666666667 0.00000000000000 0.50000000000000 24.305 > 1 13 Mg 0.00000000000000 0.33333333333333 0.50000000000000 24.305 > 1 14 Mg 0.33333333333333 0.33333333333333 0.50000000000000 24.305 > 1 15 Mg 0.66666666666667 0.33333333333333 0.50000000000000 24.305 > 1 16 Mg 0.00000000000000 0.66666666666667 0.50000000000000 24.305 > 1 17 Mg 0.33333333333333 0.66666666666667 0.50000000000000 24.305 > 1 18 Mg 0.66666666666667 0.66666666666667 0.50000000000000 24.305 > 1 *19 Be 0.22222222222222 0.11111111111111 0.18750871663271 9.012 > 2 20 Be 0.55555555555556 0.11111111111111 0.18750871663271 9.012 > 2 21 Be 0.88888888888889 0.11111111111111 0.18750871663271 9.012 > 2 22 Be 0.22222222222222 0.44444444444444 0.18750871663271 9.012 > 2 23 Be 0.55555555555556 0.44444444444444 0.18750871663271 9.012 > 2 24 Be 0.88888888888889 0.44444444444444 0.18750871663271 9.012 > 2 25 Be 0.22222222222222 0.77777777777778 0.18750871663271 9.012 > 2 26 Be 0.55555555555556 0.77777777777778 0.18750871663271 9.012 > 2 27 Be 0.88888888888889 0.77777777777778 0.18750871663271 9.012 > 2 28 Be 0.22222222222222 0.11111111111111 0.68750871663271 9.012 > 2 29 Be 0.55555555555556 0.11111111111111 0.68750871663271 9.012 > 2 30 Be 0.88888888888889 0.11111111111111 0.68750871663271 9.012 > 2 31 Be 0.22222222222222 0.44444444444444 0.68750871663271 9.012 > 2 32 Be 0.55555555555556 0.44444444444444 0.68750871663271 9.012 > 2 33 Be 0.88888888888889 0.44444444444444 0.68750871663271 9.012 > 2 34 Be 0.22222222222222 0.77777777777778 0.68750871663271 9.012 > 2 35 Be 0.55555555555556 0.77777777777778 0.68750871663271 9.012 > 2 36 Be 0.88888888888889 0.77777777777778 0.68750871663271 9.012 > 2 37 Be 0.11111111111111 0.22222222222222 0.31249128336729 9.012 > 3 38 Be 0.44444444444444 0.22222222222222 0.31249128336729 9.012 > 3 39 Be 0.77777777777778 0.22222222222222 0.31249128336729 9.012 > 3 40 Be 0.11111111111111 0.55555555555556 0.31249128336729 9.012 > 3 41 Be 0.44444444444444 0.55555555555556 0.31249128336729 9.012 > 3 42 Be 0.77777777777778 0.55555555555556 0.31249128336729 9.012 > 3 43 Be 0.11111111111111 0.88888888888889 0.31249128336729 9.012 > 3 44 Be 0.44444444444444 0.88888888888889 0.31249128336729 9.012 > 3 45 Be 0.77777777777778 0.88888888888889 0.31249128336729 9.012 > 3 46 Be 0.11111111111111 0.22222222222222 0.81249128336729 9.012 > 3 47 Be 0.44444444444444 0.22222222222222 0.81249128336729 9.012 > 3 48 Be 0.77777777777778 0.22222222222222 0.81249128336729 9.012 > 3 49 Be 0.11111111111111 0.55555555555556 0.81249128336729 9.012 > 3 50 Be 0.44444444444444 0.55555555555556 0.81249128336729 9.012 > 3 51 Be 0.77777777777778 0.55555555555556 0.81249128336729 9.012 > 3 52 Be 0.11111111111111 0.88888888888889 0.81249128336729 9.012 > 3 53 Be 0.44444444444444 0.88888888888889 0.81249128336729 9.012 > 3 54 Be 0.77777777777778 0.88888888888889 0.81249128336729 9.012 > 3 *55 As 0.11111111111111 0.22222222222222 0.13186474659790 74.922 > 4 56 As 0.44444444444444 0.22222222222222 0.13186474659790 74.922 > 4 57 As 0.77777777777778 0.22222222222222 0.13186474659790 74.922 > 4 58 As 0.11111111111111 0.55555555555556 0.13186474659790 74.922 > 4 59 As 0.44444444444444 0.55555555555556 0.13186474659790 74.922 > 4 60 As 0.77777777777778 0.55555555555556 0.13186474659790 74.922 > 4 61 As 0.11111111111111 0.88888888888889 0.13186474659790 74.922 > 4 62 As 0.44444444444444 0.88888888888889 0.13186474659790 74.922 > 4 63 As 0.77777777777778 0.88888888888889 0.13186474659790 74.922 > 4 64 As 0.11111111111111 0.22222222222222 0.63186474659790 74.922 > 4 65 As 0.44444444444444 0.22222222222222 0.63186474659790 74.922 > 4 66 As 0.77777777777778 0.22222222222222 0.63186474659790 74.922 > 4 67 As 0.11111111111111 0.55555555555556 0.63186474659790 74.922 > 4 68 As 0.44444444444444 0.55555555555556 0.63186474659790 74.922 > 4 69 As 0.77777777777778 0.55555555555556 0.63186474659790 74.922 > 4 70 As 0.11111111111111 0.88888888888889 0.63186474659790 74.922 > 4 71 As 0.44444444444444 0.88888888888889 0.63186474659790 74.922 > 4 72 As 0.77777777777778 0.88888888888889 0.63186474659790 74.922 > 4 73 As 0.22222222222222 0.11111111111111 0.36813525340210 74.922 > 5 74 As 0.55555555555556 0.11111111111111 0.36813525340210 74.922 > 5 75 As 0.88888888888889 0.11111111111111 0.36813525340210 74.922 > 5 76 As 0.22222222222222 0.44444444444444 0.36813525340210 74.922 > 5 77 As 0.55555555555556 0.44444444444444 0.36813525340210 74.922 > 5 78 As 0.88888888888889 0.44444444444444 0.36813525340210 74.922 > 5 79 As 0.22222222222222 0.77777777777778 0.36813525340210 74.922 > 5 80 As 0.55555555555556 0.77777777777778 0.36813525340210 74.922 > 5 81 As 0.88888888888889 0.77777777777778 0.36813525340210 74.922 > 5 82 As 0.22222222222222 0.11111111111111 0.86813525340210 74.922 > 5 83 As 0.55555555555556 0.11111111111111 0.86813525340210 74.922 > 5 84 As 0.88888888888889 0.11111111111111 0.86813525340210 74.922 > 5 85 As 0.22222222222222 0.44444444444444 0.86813525340210 74.922 > 5 86 As 0.55555555555556 0.44444444444444 0.86813525340210 74.922 > 5 87 As 0.88888888888889 0.44444444444444 0.86813525340210 74.922 > 5 88 As 0.22222222222222 0.77777777777778 0.86813525340210 74.922 > 5 89 As 0.55555555555556 0.77777777777778 0.86813525340210 74.922 > 5 90 As 0.88888888888889 0.77777777777778 0.86813525340210 74.922 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.2897952 -0.0000000 0.0000000 0.0000000 12.2897952 0.0000000 0.0000000 0.0000000 11.8847270 -------------------------- Born effective charges -------------------------- 1 Mg 2.5889322 -0.0000000 0.0000000 0.0000000 2.5889322 0.0000000 0.0000000 0.0000000 3.3974328 2 Be 1.5020413 -0.0000000 0.0000000 0.0000000 1.5020413 0.0000000 0.0000000 0.0000000 1.3008180 3 Be 1.5020413 -0.0000000 0.0000000 0.0000000 1.5020413 0.0000000 0.0000000 0.0000000 1.3008180 4 As -2.7965074 0.0000000 0.0000000 0.0000000 -2.7965074 0.0000000 0.0000000 0.0000000 -2.9995344 5 As -2.7965074 0.0000000 0.0000000 0.0000000 -2.7965074 0.0000000 0.0000000 0.0000000 -2.9995344 ---------------------------------------------------------------------------- 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: 196 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: 0.097 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.103 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) 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: 196 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 04:09:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:09:22]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.764882851088764 0.000000000000000 0.000000000000000 b -1.882441425544382 3.260484191315255 0.000000000000000 c 0.000000000000000 0.000000000000000 6.393972880000000 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 2 Be 0.66666666666667 0.33333333333333 0.37501743326542 9.012 3 Be 0.33333333333333 0.66666666666667 0.62498256673458 9.012 4 As 0.33333333333333 0.66666666666667 0.26372949319579 74.922 5 As 0.66666666666667 0.33333333333333 0.73627050680421 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.294648553266292 0.000000000000000 0.000000000000000 b -5.647324276633146 9.781452573945765 0.000000000000000 c 0.000000000000000 0.000000000000000 12.787945759999999 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.33333333333333 0.00000000000000 0.00000000000000 24.305 > 1 3 Mg 0.66666666666667 0.00000000000000 0.00000000000000 24.305 > 1 4 Mg 0.00000000000000 0.33333333333333 0.00000000000000 24.305 > 1 5 Mg 0.33333333333333 0.33333333333333 0.00000000000000 24.305 > 1 6 Mg 0.66666666666667 0.33333333333333 0.00000000000000 24.305 > 1 7 Mg 0.00000000000000 0.66666666666667 0.00000000000000 24.305 > 1 8 Mg 0.33333333333333 0.66666666666667 0.00000000000000 24.305 > 1 9 Mg 0.66666666666667 0.66666666666667 0.00000000000000 24.305 > 1 10 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 1 11 Mg 0.33333333333333 0.00000000000000 0.50000000000000 24.305 > 1 12 Mg 0.66666666666667 0.00000000000000 0.50000000000000 24.305 > 1 13 Mg 0.00000000000000 0.33333333333333 0.50000000000000 24.305 > 1 14 Mg 0.33333333333333 0.33333333333333 0.50000000000000 24.305 > 1 15 Mg 0.66666666666667 0.33333333333333 0.50000000000000 24.305 > 1 16 Mg 0.00000000000000 0.66666666666667 0.50000000000000 24.305 > 1 17 Mg 0.33333333333333 0.66666666666667 0.50000000000000 24.305 > 1 18 Mg 0.66666666666667 0.66666666666667 0.50000000000000 24.305 > 1 19 Be 0.22222222222222 0.11111111111111 0.18750871663271 9.012 > 19 20 Be 0.55555555555556 0.11111111111111 0.18750871663271 9.012 > 19 21 Be 0.88888888888889 0.11111111111111 0.18750871663271 9.012 > 19 22 Be 0.22222222222222 0.44444444444444 0.18750871663271 9.012 > 19 23 Be 0.55555555555556 0.44444444444444 0.18750871663271 9.012 > 19 24 Be 0.88888888888889 0.44444444444444 0.18750871663271 9.012 > 19 25 Be 0.22222222222222 0.77777777777778 0.18750871663271 9.012 > 19 26 Be 0.55555555555556 0.77777777777778 0.18750871663271 9.012 > 19 27 Be 0.88888888888889 0.77777777777778 0.18750871663271 9.012 > 19 28 Be 0.22222222222222 0.11111111111111 0.68750871663271 9.012 > 19 29 Be 0.55555555555556 0.11111111111111 0.68750871663271 9.012 > 19 30 Be 0.88888888888889 0.11111111111111 0.68750871663271 9.012 > 19 31 Be 0.22222222222222 0.44444444444444 0.68750871663271 9.012 > 19 32 Be 0.55555555555556 0.44444444444444 0.68750871663271 9.012 > 19 33 Be 0.88888888888889 0.44444444444444 0.68750871663271 9.012 > 19 34 Be 0.22222222222222 0.77777777777778 0.68750871663271 9.012 > 19 35 Be 0.55555555555556 0.77777777777778 0.68750871663271 9.012 > 19 36 Be 0.88888888888889 0.77777777777778 0.68750871663271 9.012 > 19 37 Be 0.11111111111111 0.22222222222222 0.31249128336729 9.012 > 37 38 Be 0.44444444444444 0.22222222222222 0.31249128336729 9.012 > 37 39 Be 0.77777777777778 0.22222222222222 0.31249128336729 9.012 > 37 40 Be 0.11111111111111 0.55555555555556 0.31249128336729 9.012 > 37 41 Be 0.44444444444444 0.55555555555556 0.31249128336729 9.012 > 37 42 Be 0.77777777777778 0.55555555555556 0.31249128336729 9.012 > 37 43 Be 0.11111111111111 0.88888888888889 0.31249128336729 9.012 > 37 44 Be 0.44444444444444 0.88888888888889 0.31249128336729 9.012 > 37 45 Be 0.77777777777778 0.88888888888889 0.31249128336729 9.012 > 37 46 Be 0.11111111111111 0.22222222222222 0.81249128336729 9.012 > 37 47 Be 0.44444444444444 0.22222222222222 0.81249128336729 9.012 > 37 48 Be 0.77777777777778 0.22222222222222 0.81249128336729 9.012 > 37 49 Be 0.11111111111111 0.55555555555556 0.81249128336729 9.012 > 37 50 Be 0.44444444444444 0.55555555555556 0.81249128336729 9.012 > 37 51 Be 0.77777777777778 0.55555555555556 0.81249128336729 9.012 > 37 52 Be 0.11111111111111 0.88888888888889 0.81249128336729 9.012 > 37 53 Be 0.44444444444444 0.88888888888889 0.81249128336729 9.012 > 37 54 Be 0.77777777777778 0.88888888888889 0.81249128336729 9.012 > 37 55 As 0.11111111111111 0.22222222222222 0.13186474659790 74.922 > 55 56 As 0.44444444444444 0.22222222222222 0.13186474659790 74.922 > 55 57 As 0.77777777777778 0.22222222222222 0.13186474659790 74.922 > 55 58 As 0.11111111111111 0.55555555555556 0.13186474659790 74.922 > 55 59 As 0.44444444444444 0.55555555555556 0.13186474659790 74.922 > 55 60 As 0.77777777777778 0.55555555555556 0.13186474659790 74.922 > 55 61 As 0.11111111111111 0.88888888888889 0.13186474659790 74.922 > 55 62 As 0.44444444444444 0.88888888888889 0.13186474659790 74.922 > 55 63 As 0.77777777777778 0.88888888888889 0.13186474659790 74.922 > 55 64 As 0.11111111111111 0.22222222222222 0.63186474659790 74.922 > 55 65 As 0.44444444444444 0.22222222222222 0.63186474659790 74.922 > 55 66 As 0.77777777777778 0.22222222222222 0.63186474659790 74.922 > 55 67 As 0.11111111111111 0.55555555555556 0.63186474659790 74.922 > 55 68 As 0.44444444444444 0.55555555555556 0.63186474659790 74.922 > 55 69 As 0.77777777777778 0.55555555555556 0.63186474659790 74.922 > 55 70 As 0.11111111111111 0.88888888888889 0.63186474659790 74.922 > 55 71 As 0.44444444444444 0.88888888888889 0.63186474659790 74.922 > 55 72 As 0.77777777777778 0.88888888888889 0.63186474659790 74.922 > 55 73 As 0.22222222222222 0.11111111111111 0.36813525340210 74.922 > 73 74 As 0.55555555555556 0.11111111111111 0.36813525340210 74.922 > 73 75 As 0.88888888888889 0.11111111111111 0.36813525340210 74.922 > 73 76 As 0.22222222222222 0.44444444444444 0.36813525340210 74.922 > 73 77 As 0.55555555555556 0.44444444444444 0.36813525340210 74.922 > 73 78 As 0.88888888888889 0.44444444444444 0.36813525340210 74.922 > 73 79 As 0.22222222222222 0.77777777777778 0.36813525340210 74.922 > 73 80 As 0.55555555555556 0.77777777777778 0.36813525340210 74.922 > 73 81 As 0.88888888888889 0.77777777777778 0.36813525340210 74.922 > 73 82 As 0.22222222222222 0.11111111111111 0.86813525340210 74.922 > 73 83 As 0.55555555555556 0.11111111111111 0.86813525340210 74.922 > 73 84 As 0.88888888888889 0.11111111111111 0.86813525340210 74.922 > 73 85 As 0.22222222222222 0.44444444444444 0.86813525340210 74.922 > 73 86 As 0.55555555555556 0.44444444444444 0.86813525340210 74.922 > 73 87 As 0.88888888888889 0.44444444444444 0.86813525340210 74.922 > 73 88 As 0.22222222222222 0.77777777777778 0.86813525340210 74.922 > 73 89 As 0.55555555555556 0.77777777777778 0.86813525340210 74.922 > 73 90 As 0.88888888888889 0.77777777777778 0.86813525340210 74.922 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.2897952 -0.0000000 0.0000000 0.0000000 12.2897952 0.0000000 0.0000000 0.0000000 11.8847270 -------------------------- Born effective charges -------------------------- 1 Mg 2.5889322 -0.0000000 0.0000000 0.0000000 2.5889322 0.0000000 0.0000000 0.0000000 3.3974328 2 Be 1.5020413 -0.0000000 0.0000000 0.0000000 1.5020413 0.0000000 0.0000000 0.0000000 1.3008180 3 Be 1.5020413 -0.0000000 0.0000000 0.0000000 1.5020413 0.0000000 0.0000000 0.0000000 1.3008180 4 As -2.7965074 0.0000000 0.0000000 0.0000000 -2.7965074 0.0000000 0.0000000 0.0000000 -2.9995344 5 As -2.7965074 0.0000000 0.0000000 0.0000000 -2.7965074 0.0000000 0.0000000 0.0000000 -2.9995344 ---------------------------------------------------------------------------- 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 (xyx) 0.00000000 (xyx) 0.00000000 (xxy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:09:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:09:26]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.764882851088764 0.000000000000000 0.000000000000000 b -1.882441425544382 3.260484191315255 0.000000000000000 c 0.000000000000000 0.000000000000000 6.393972880000000 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 2 Be 0.66666666666667 0.33333333333333 0.37501743326542 9.012 3 Be 0.33333333333333 0.66666666666667 0.62498256673458 9.012 4 As 0.33333333333333 0.66666666666667 0.26372949319579 74.922 5 As 0.66666666666667 0.33333333333333 0.73627050680421 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.294648553266292 0.000000000000000 0.000000000000000 b -5.647324276633146 9.781452573945765 0.000000000000000 c 0.000000000000000 0.000000000000000 12.787945759999999 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.33333333333333 0.00000000000000 0.00000000000000 24.305 > 1 3 Mg 0.66666666666667 0.00000000000000 0.00000000000000 24.305 > 1 4 Mg 0.00000000000000 0.33333333333333 0.00000000000000 24.305 > 1 5 Mg 0.33333333333333 0.33333333333333 0.00000000000000 24.305 > 1 6 Mg 0.66666666666667 0.33333333333333 0.00000000000000 24.305 > 1 7 Mg 0.00000000000000 0.66666666666667 0.00000000000000 24.305 > 1 8 Mg 0.33333333333333 0.66666666666667 0.00000000000000 24.305 > 1 9 Mg 0.66666666666667 0.66666666666667 0.00000000000000 24.305 > 1 10 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 1 11 Mg 0.33333333333333 0.00000000000000 0.50000000000000 24.305 > 1 12 Mg 0.66666666666667 0.00000000000000 0.50000000000000 24.305 > 1 13 Mg 0.00000000000000 0.33333333333333 0.50000000000000 24.305 > 1 14 Mg 0.33333333333333 0.33333333333333 0.50000000000000 24.305 > 1 15 Mg 0.66666666666667 0.33333333333333 0.50000000000000 24.305 > 1 16 Mg 0.00000000000000 0.66666666666667 0.50000000000000 24.305 > 1 17 Mg 0.33333333333333 0.66666666666667 0.50000000000000 24.305 > 1 18 Mg 0.66666666666667 0.66666666666667 0.50000000000000 24.305 > 1 19 Be 0.22222222222222 0.11111111111111 0.18750871663271 9.012 > 19 20 Be 0.55555555555556 0.11111111111111 0.18750871663271 9.012 > 19 21 Be 0.88888888888889 0.11111111111111 0.18750871663271 9.012 > 19 22 Be 0.22222222222222 0.44444444444444 0.18750871663271 9.012 > 19 23 Be 0.55555555555556 0.44444444444444 0.18750871663271 9.012 > 19 24 Be 0.88888888888889 0.44444444444444 0.18750871663271 9.012 > 19 25 Be 0.22222222222222 0.77777777777778 0.18750871663271 9.012 > 19 26 Be 0.55555555555556 0.77777777777778 0.18750871663271 9.012 > 19 27 Be 0.88888888888889 0.77777777777778 0.18750871663271 9.012 > 19 28 Be 0.22222222222222 0.11111111111111 0.68750871663271 9.012 > 19 29 Be 0.55555555555556 0.11111111111111 0.68750871663271 9.012 > 19 30 Be 0.88888888888889 0.11111111111111 0.68750871663271 9.012 > 19 31 Be 0.22222222222222 0.44444444444444 0.68750871663271 9.012 > 19 32 Be 0.55555555555556 0.44444444444444 0.68750871663271 9.012 > 19 33 Be 0.88888888888889 0.44444444444444 0.68750871663271 9.012 > 19 34 Be 0.22222222222222 0.77777777777778 0.68750871663271 9.012 > 19 35 Be 0.55555555555556 0.77777777777778 0.68750871663271 9.012 > 19 36 Be 0.88888888888889 0.77777777777778 0.68750871663271 9.012 > 19 37 Be 0.11111111111111 0.22222222222222 0.31249128336729 9.012 > 37 38 Be 0.44444444444444 0.22222222222222 0.31249128336729 9.012 > 37 39 Be 0.77777777777778 0.22222222222222 0.31249128336729 9.012 > 37 40 Be 0.11111111111111 0.55555555555556 0.31249128336729 9.012 > 37 41 Be 0.44444444444444 0.55555555555556 0.31249128336729 9.012 > 37 42 Be 0.77777777777778 0.55555555555556 0.31249128336729 9.012 > 37 43 Be 0.11111111111111 0.88888888888889 0.31249128336729 9.012 > 37 44 Be 0.44444444444444 0.88888888888889 0.31249128336729 9.012 > 37 45 Be 0.77777777777778 0.88888888888889 0.31249128336729 9.012 > 37 46 Be 0.11111111111111 0.22222222222222 0.81249128336729 9.012 > 37 47 Be 0.44444444444444 0.22222222222222 0.81249128336729 9.012 > 37 48 Be 0.77777777777778 0.22222222222222 0.81249128336729 9.012 > 37 49 Be 0.11111111111111 0.55555555555556 0.81249128336729 9.012 > 37 50 Be 0.44444444444444 0.55555555555556 0.81249128336729 9.012 > 37 51 Be 0.77777777777778 0.55555555555556 0.81249128336729 9.012 > 37 52 Be 0.11111111111111 0.88888888888889 0.81249128336729 9.012 > 37 53 Be 0.44444444444444 0.88888888888889 0.81249128336729 9.012 > 37 54 Be 0.77777777777778 0.88888888888889 0.81249128336729 9.012 > 37 55 As 0.11111111111111 0.22222222222222 0.13186474659790 74.922 > 55 56 As 0.44444444444444 0.22222222222222 0.13186474659790 74.922 > 55 57 As 0.77777777777778 0.22222222222222 0.13186474659790 74.922 > 55 58 As 0.11111111111111 0.55555555555556 0.13186474659790 74.922 > 55 59 As 0.44444444444444 0.55555555555556 0.13186474659790 74.922 > 55 60 As 0.77777777777778 0.55555555555556 0.13186474659790 74.922 > 55 61 As 0.11111111111111 0.88888888888889 0.13186474659790 74.922 > 55 62 As 0.44444444444444 0.88888888888889 0.13186474659790 74.922 > 55 63 As 0.77777777777778 0.88888888888889 0.13186474659790 74.922 > 55 64 As 0.11111111111111 0.22222222222222 0.63186474659790 74.922 > 55 65 As 0.44444444444444 0.22222222222222 0.63186474659790 74.922 > 55 66 As 0.77777777777778 0.22222222222222 0.63186474659790 74.922 > 55 67 As 0.11111111111111 0.55555555555556 0.63186474659790 74.922 > 55 68 As 0.44444444444444 0.55555555555556 0.63186474659790 74.922 > 55 69 As 0.77777777777778 0.55555555555556 0.63186474659790 74.922 > 55 70 As 0.11111111111111 0.88888888888889 0.63186474659790 74.922 > 55 71 As 0.44444444444444 0.88888888888889 0.63186474659790 74.922 > 55 72 As 0.77777777777778 0.88888888888889 0.63186474659790 74.922 > 55 73 As 0.22222222222222 0.11111111111111 0.36813525340210 74.922 > 73 74 As 0.55555555555556 0.11111111111111 0.36813525340210 74.922 > 73 75 As 0.88888888888889 0.11111111111111 0.36813525340210 74.922 > 73 76 As 0.22222222222222 0.44444444444444 0.36813525340210 74.922 > 73 77 As 0.55555555555556 0.44444444444444 0.36813525340210 74.922 > 73 78 As 0.88888888888889 0.44444444444444 0.36813525340210 74.922 > 73 79 As 0.22222222222222 0.77777777777778 0.36813525340210 74.922 > 73 80 As 0.55555555555556 0.77777777777778 0.36813525340210 74.922 > 73 81 As 0.88888888888889 0.77777777777778 0.36813525340210 74.922 > 73 82 As 0.22222222222222 0.11111111111111 0.86813525340210 74.922 > 73 83 As 0.55555555555556 0.11111111111111 0.86813525340210 74.922 > 73 84 As 0.88888888888889 0.11111111111111 0.86813525340210 74.922 > 73 85 As 0.22222222222222 0.44444444444444 0.86813525340210 74.922 > 73 86 As 0.55555555555556 0.44444444444444 0.86813525340210 74.922 > 73 87 As 0.88888888888889 0.44444444444444 0.86813525340210 74.922 > 73 88 As 0.22222222222222 0.77777777777778 0.86813525340210 74.922 > 73 89 As 0.55555555555556 0.77777777777778 0.86813525340210 74.922 > 73 90 As 0.88888888888889 0.77777777777778 0.86813525340210 74.922 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 12.2897952 -0.0000000 0.0000000 0.0000000 12.2897952 0.0000000 0.0000000 0.0000000 11.8847270 -------------------------- Born effective charges -------------------------- 1 Mg 2.5889322 -0.0000000 0.0000000 0.0000000 2.5889322 0.0000000 0.0000000 0.0000000 3.3974328 2 Be 1.5020413 -0.0000000 0.0000000 0.0000000 1.5020413 0.0000000 0.0000000 0.0000000 1.3008180 3 Be 1.5020413 -0.0000000 0.0000000 0.0000000 1.5020413 0.0000000 0.0000000 0.0000000 1.3008180 4 As -2.7965074 0.0000000 0.0000000 0.0000000 -2.7965074 0.0000000 0.0000000 0.0000000 -2.9995344 5 As -2.7965074 0.0000000 0.0000000 0.0000000 -2.7965074 0.0000000 0.0000000 0.0000000 -2.9995344 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xyx) 0.00000000 (xyx) 0.00000000 (xxy) Max drift of fc2: -0.00000000 (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 ... [ 15 15 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.97, Number of G-points: 301, Lambda: 0.35 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/192) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.842 ( 0.000 0.000 0.000) 0.000 2.842 ( 0.000 0.000 0.000) 0.000 5.425 ( 0.000 0.000 0.000) 0.000 5.425 ( 0.000 0.000 0.000) 0.000 5.978 ( 0.000 0.000 0.000) 0.000 7.251 ( 0.000 0.000 0.000) 0.000 11.678 ( 0.000 0.000 0.000) 0.000 13.249 ( 0.000 0.000 0.000) 0.000 13.249 ( 0.000 0.000 0.000) 0.000 13.698 ( 0.000 0.000 0.000) 0.000 13.698 ( 0.000 0.000 0.000) 0.000 14.401 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/192) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.568 ( 24.448 14.115 -0.614) 28.237 0.639 ( 26.298 15.183 -0.282) 30.367 1.235 ( 51.462 29.712 0.342) 59.424 2.866 ( 1.900 1.097 -5.167) 5.613 2.996 ( 12.261 7.079 4.280) 14.791 5.442 ( 1.549 0.895 1.926) 2.629 5.813 ( -10.698 -6.176 -1.160) 12.407 6.589 ( 11.055 6.382 -1.979) 12.918 7.229 ( -1.805 -1.042 -0.297) 2.106 11.650 ( -2.246 -1.297 0.011) 2.593 13.224 ( -2.138 -1.235 -0.884) 2.623 13.661 ( -4.199 -2.424 -2.050) 5.264 13.674 ( -2.079 -1.200 1.185) 2.677 14.348 ( -3.555 -2.053 -13.252) 13.873 14.493 ( 3.242 1.872 15.666) 16.107 ======================= Grid point 2 (3/192) ======================= q-point: ( 0.13 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( 25.211 14.556 0.250) 29.113 1.225 ( 23.011 13.286 1.000) 26.590 2.410 ( 47.640 27.505 -0.828) 55.016 2.922 ( 2.541 1.467 -9.672) 10.107 3.367 ( 17.805 10.280 6.979) 21.712 5.500 ( 3.389 1.957 3.681) 5.373 5.549 ( -11.105 -6.412 -4.557) 13.609 6.856 ( 10.712 6.185 -3.627) 12.890 7.168 ( -3.260 -1.882 1.609) 4.094 11.580 ( -3.439 -1.986 0.066) 3.972 13.146 ( -4.629 -2.673 -1.456) 5.540 13.432 ( -15.803 -9.124 -3.510) 18.582 13.597 ( -4.470 -2.581 1.906) 5.502 14.312 ( 1.497 0.865 -7.738) 7.929 14.594 ( 4.975 2.873 11.920) 13.233 ======================= Grid point 3 (4/192) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.713 ( 18.083 10.440 3.001) 21.095 1.751 ( 25.007 14.438 1.812) 28.933 2.972 ( 1.472 0.850 -12.953) 13.064 3.453 ( 38.955 22.490 -0.686) 44.986 3.784 ( 17.455 10.078 6.517) 21.183 5.310 ( -8.679 -5.011 -9.844) 14.048 5.603 ( 5.307 3.064 4.927) 7.863 7.025 ( -0.483 -0.279 -13.348) 13.359 7.129 ( 4.035 2.329 13.799) 14.565 11.496 ( -3.613 -2.086 0.141) 4.175 12.956 ( -23.003 -13.281 -3.001) 26.730 12.998 ( -8.039 -4.641 -1.506) 9.404 13.468 ( -6.255 -3.611 1.881) 7.463 14.400 ( 5.092 2.940 -6.696) 8.911 14.711 ( 4.599 2.655 10.597) 11.853 ======================= Grid point 4 (5/192) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.070 ( 12.044 6.953 5.260) 14.869 2.327 ( 23.658 13.659 4.425) 27.674 2.985 ( -0.399 -0.230 -14.529) 14.536 3.952 ( 6.005 3.467 10.364) 12.470 4.400 ( 29.910 17.269 -7.408) 35.323 5.176 ( -1.349 -0.779 -15.291) 15.371 5.745 ( 6.500 3.753 5.282) 9.178 6.942 ( -4.011 -2.316 -3.066) 5.554 7.255 ( 4.328 2.499 7.956) 9.396 11.411 ( -3.584 -2.069 0.186) 4.143 12.409 ( -22.225 -12.831 -2.025) 25.742 12.764 ( -11.693 -6.751 -1.050) 13.543 13.315 ( -6.464 -3.732 1.166) 7.554 14.523 ( 4.870 2.812 -7.386) 9.283 14.800 ( 2.863 1.653 10.427) 10.939 ======================= Grid point 5 (6/192) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.276 ( 5.319 3.071 6.406) 8.875 2.857 ( 20.954 12.098 8.216) 25.552 2.963 ( -1.136 -0.656 -13.540) 13.603 3.957 ( -3.800 -2.194 7.153) 8.392 4.826 ( 4.190 2.419 -17.293) 17.957 5.375 ( 18.608 10.744 -11.187) 24.225 5.898 ( 6.225 3.594 4.632) 8.551 6.863 ( -2.622 -1.514 2.910) 4.199 7.322 ( 1.558 0.900 6.855) 7.087 11.320 ( -4.266 -2.463 0.105) 4.927 11.952 ( -15.693 -9.060 -1.126) 18.156 12.465 ( -12.970 -7.488 -0.558) 14.987 13.171 ( -5.535 -3.196 0.392) 6.403 14.620 ( 3.321 1.917 -8.327) 9.167 14.844 ( 0.855 0.494 10.486) 10.533 ======================= Grid point 6 (7/192) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.331 ( -0.054 -0.031 4.627) 4.628 2.945 ( -0.309 -0.178 -8.955) 8.962 3.295 ( 15.252 8.806 12.253) 21.454 3.847 ( -4.135 -2.387 0.894) 4.857 4.791 ( -4.471 -2.581 -18.342) 19.054 5.820 ( 16.212 9.360 -8.982) 20.764 6.027 ( 4.427 2.556 3.145) 6.001 6.810 ( -2.077 -1.199 7.006) 7.405 7.342 ( 0.453 0.262 4.574) 4.604 11.209 ( -4.803 -2.773 -0.100) 5.547 11.684 ( -7.212 -4.164 -0.367) 8.336 12.184 ( -10.190 -5.883 -0.273) 11.769 13.060 ( -3.805 -2.197 -0.003) 4.394 14.681 ( 1.873 1.081 -8.218) 8.498 14.846 ( -0.467 -0.270 9.505) 9.520 ======================= Grid point 7 (8/192) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.311 ( -0.875 -0.505 1.479) 1.792 2.944 ( 0.064 0.037 -2.907) 2.908 3.521 ( 3.522 2.033 7.558) 8.583 3.818 ( 1.476 0.852 -1.209) 2.089 4.683 ( -3.348 -1.933 -8.770) 9.585 6.089 ( 6.061 3.499 -4.539) 8.341 6.099 ( 1.594 0.920 1.112) 2.151 6.767 ( -1.270 -0.734 4.494) 4.727 7.350 ( 0.183 0.106 1.484) 1.499 11.121 ( -2.130 -1.230 -0.085) 2.461 11.585 ( -1.799 -1.039 -0.042) 2.078 12.012 ( -3.862 -2.230 -0.087) 4.460 12.997 ( -1.366 -0.789 -0.046) 1.579 14.711 ( 0.689 0.398 -4.201) 4.276 14.832 ( -0.476 -0.275 4.627) 4.659 ======================= Grid point 16 (9/192) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( 14.350 24.854 0.000) 28.699 1.117 ( 15.666 27.134 0.000) 31.332 2.083 ( 27.309 47.300 0.000) 54.617 2.926 ( 2.511 4.349 0.000) 5.022 3.238 ( 9.028 15.636 0.000) 18.055 5.478 ( 1.554 2.692 0.000) 3.108 5.621 ( -6.478 -11.220 0.000) 12.956 6.788 ( 6.591 11.416 0.000) 13.182 7.187 ( -1.757 -3.043 0.000) 3.514 11.602 ( -1.837 -3.182 0.000) 3.674 13.138 ( -4.395 -7.612 0.000) 8.789 13.569 ( -4.453 -7.712 0.000) 8.905 13.627 ( -1.820 -3.153 0.000) 3.641 14.324 ( -0.062 -0.108 0.000) 0.124 14.530 ( 1.594 2.760 0.000) 3.187 ======================= Grid point 17 (10/192) ======================= q-point: ( 0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.520 ( 17.858 19.895 0.124) 26.734 1.669 ( 14.379 27.757 1.829) 31.314 2.983 ( 10.711 13.310 -5.958) 18.093 3.092 ( 23.805 27.879 -2.348) 36.735 3.590 ( 14.236 10.624 4.981) 18.448 5.391 ( -7.494 -8.287 -4.362) 11.995 5.556 ( 3.656 3.654 2.648) 5.808 7.009 ( 5.625 7.840 -6.347) 11.549 7.112 ( -1.955 -3.372 5.982) 7.140 11.529 ( -2.706 -2.780 0.066) 3.880 12.893 ( -8.084 -19.543 -0.936) 21.170 13.349 ( -13.912 -1.406 -1.922) 14.114 13.540 ( -4.585 -2.911 1.110) 5.544 14.357 ( 2.187 2.679 -4.734) 5.863 14.609 ( 5.681 -0.882 7.156) 9.179 ======================= Grid point 18 (11/192) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.994 ( 13.941 16.111 1.120) 21.335 2.196 ( 13.272 27.847 4.964) 31.245 3.068 ( -3.137 8.310 -12.001) 14.931 3.829 ( 13.796 9.457 8.624) 18.819 4.021 ( 29.891 16.122 -4.177) 34.217 5.216 ( -4.479 -3.280 -10.333) 11.730 5.680 ( 5.400 4.419 4.210) 8.149 6.991 ( -4.256 -2.687 -5.025) 7.112 7.196 ( 5.197 3.392 7.226) 9.525 11.454 ( -3.116 -1.736 0.155) 3.570 12.477 ( -11.981 -24.155 -1.208) 26.991 13.068 ( -18.589 2.589 -2.069) 18.882 13.412 ( -6.766 -1.923 1.410) 7.173 14.439 ( 4.847 0.198 -6.095) 7.790 14.696 ( 6.483 -3.951 8.846) 11.657 ======================= Grid point 19 (12/192) ======================= q-point: ( 0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.326 ( 4.871 16.163 3.685) 17.279 2.703 ( 13.717 23.283 7.449) 28.031 3.068 ( -5.587 7.907 -13.090) 16.281 3.961 ( 1.058 -1.992 8.986) 9.265 4.661 ( 20.652 7.471 -11.023) 24.573 5.230 ( 7.118 6.869 -13.169) 16.470 5.827 ( 6.014 4.126 4.856) 8.762 6.896 ( -3.261 -2.302 0.407) 4.012 7.283 ( 2.746 -0.062 6.280) 6.854 11.380 ( -4.033 -0.835 0.201) 4.124 12.036 ( -11.141 -19.307 -0.901) 22.308 12.743 ( -20.021 1.213 -1.712) 20.131 13.271 ( -7.409 -0.843 1.153) 7.545 14.518 ( 5.913 -3.779 -7.179) 10.039 14.750 ( 5.610 -6.422 9.395) 12.687 ======================= Grid point 20 (13/192) ======================= q-point: ( 0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.496 ( -4.693 16.875 4.997) 18.215 2.994 ( -2.751 5.999 -9.347) 11.442 3.196 ( 10.072 18.073 8.900) 22.524 3.894 ( -3.808 -3.103 4.032) 6.355 4.843 ( -0.333 1.159 -18.181) 18.221 5.599 ( 18.791 9.970 -9.877) 23.453 5.967 ( 5.407 3.066 4.451) 7.646 6.829 ( -2.049 -2.028 5.468) 6.181 7.303 ( 1.770 -3.059 5.095) 6.201 11.285 ( -5.689 -1.015 0.090) 5.780 11.727 ( -5.974 -10.736 -0.381) 12.292 12.408 ( -17.838 0.235 -1.244) 17.883 13.140 ( -6.510 -0.107 0.709) 6.550 14.568 ( 6.271 -7.336 -7.507) 12.226 14.765 ( 4.514 -8.010 8.977) 12.849 ======================= Grid point 21 (14/192) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.525 ( -10.696 17.459 2.839) 20.671 2.991 ( -2.665 4.700 -6.068) 8.125 3.496 ( 4.865 9.145 11.619) 15.566 3.834 ( -0.964 2.728 -0.810) 3.004 4.790 ( -6.608 3.502 -14.602) 16.406 5.965 ( 12.608 4.735 -7.772) 15.550 6.072 ( 3.206 1.912 2.683) 4.597 6.773 ( -1.528 -2.622 7.150) 7.767 7.298 ( 2.488 -4.805 2.522) 5.970 11.177 ( -4.836 -0.341 -0.030) 4.848 11.592 ( -1.708 -3.887 -0.020) 4.246 12.148 ( -11.693 1.668 -0.686) 11.831 13.047 ( -4.239 0.769 0.314) 4.320 14.593 ( 6.518 -9.805 -5.519) 13.002 14.754 ( 4.084 -8.411 6.235) 11.238 ======================= Grid point 22 (15/192) ======================= q-point: ( 0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.514 ( -10.665 18.472 -0.000) 21.329 2.993 ( -2.674 4.631 0.000) 5.347 3.562 ( -1.178 2.040 0.000) 2.355 3.872 ( -2.600 4.504 0.000) 5.200 4.738 ( -4.245 7.353 -0.000) 8.490 6.104 ( 0.762 -1.319 -0.000) 1.524 6.115 ( 0.129 -0.224 -0.000) 0.259 6.740 ( 1.070 -1.853 0.000) 2.140 7.296 ( 3.076 -5.327 -0.000) 6.151 11.129 ( -1.168 2.024 0.000) 2.337 11.561 ( 0.648 -1.123 -0.000) 1.297 12.050 ( -3.263 5.651 0.000) 6.525 13.012 ( -1.277 2.212 -0.000) 2.554 14.601 ( 6.323 -10.952 -0.000) 12.647 14.746 ( 4.604 -7.975 0.000) 9.208 ======================= Grid point 33 (16/192) ======================= q-point: ( 0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.938 ( 11.775 20.395 0.000) 23.550 2.266 ( 16.800 29.099 0.000) 33.601 3.172 ( 4.632 8.022 0.000) 9.263 3.753 ( 18.231 31.577 0.000) 36.463 3.782 ( 4.733 8.197 0.000) 9.465 5.242 ( -3.086 -5.345 0.000) 6.172 5.653 ( 3.287 5.693 0.000) 6.574 7.021 ( -2.650 -4.590 0.000) 5.300 7.161 ( 3.351 5.805 0.000) 6.703 11.475 ( -1.389 -2.405 0.000) 2.777 12.450 ( -12.979 -22.481 0.000) 25.959 13.282 ( -3.464 -5.999 0.000) 6.928 13.467 ( -2.552 -4.421 0.000) 5.105 14.399 ( 0.622 1.077 0.000) 1.244 14.584 ( -0.665 -1.152 0.000) 1.330 ======================= Grid point 34 (17/192) ======================= q-point: ( 0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.333 ( 11.012 16.573 0.313) 19.901 2.822 ( 10.601 31.259 4.578) 33.323 3.278 ( -4.180 10.918 -7.431) 13.853 3.904 ( 3.429 1.119 6.734) 7.639 4.345 ( 21.715 12.844 -5.221) 25.764 5.219 ( 2.235 4.520 -6.118) 7.928 5.779 ( 4.450 5.091 2.403) 7.176 6.925 ( -3.145 -3.590 -0.409) 4.790 7.241 ( 1.808 0.528 2.729) 3.316 11.431 ( -2.031 -0.414 0.131) 2.077 12.013 ( -10.550 -20.652 -0.335) 23.193 13.085 ( -14.630 -1.052 -1.931) 14.795 13.367 ( -4.134 -3.079 1.469) 5.360 14.397 ( 1.182 -4.239 -4.193) 6.079 14.568 ( 3.953 -7.978 5.268) 10.346 ======================= Grid point 35 (18/192) ======================= q-point: ( 0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.652 ( 6.408 14.965 1.326) 16.333 3.240 ( -7.876 19.471 -0.871) 21.022 3.286 ( 3.427 19.036 0.820) 19.360 3.920 ( -1.672 0.513 6.034) 6.282 4.750 ( 14.149 3.293 -11.954) 18.813 5.427 ( 11.207 10.941 -9.492) 18.314 5.907 ( 4.915 3.499 4.584) 7.577 6.843 ( -2.381 -3.017 2.986) 4.867 7.238 ( 0.541 -4.612 3.357) 5.729 11.379 ( -4.704 0.718 0.288) 4.767 11.691 ( -4.850 -13.809 -0.298) 14.639 12.769 ( -20.022 1.153 -2.715) 20.238 13.259 ( -5.748 -0.827 2.292) 6.243 14.362 ( 4.016 -11.196 -5.609) 13.151 14.554 ( 6.086 -12.242 6.493) 15.135 ======================= Grid point 36 (19/192) ======================= q-point: ( 0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.856 ( -1.464 16.048 2.799) 16.356 3.171 ( -10.072 10.186 -7.929) 16.373 3.558 ( 1.474 12.529 10.228) 16.241 3.923 ( -2.738 11.618 3.041) 12.317 4.926 ( 0.293 7.648 -15.327) 17.131 5.762 ( 14.787 5.884 -9.668) 18.621 6.025 ( 4.673 2.651 5.138) 7.433 6.771 ( -2.032 -3.914 7.236) 8.474 7.184 ( 1.750 -8.778 1.904) 9.151 11.277 ( -6.261 0.198 0.252) 6.270 11.563 ( -0.083 -4.935 -0.044) 4.936 12.443 ( -17.958 2.981 -2.265) 18.344 13.155 ( -5.970 1.285 1.961) 6.414 14.319 ( 7.409 -16.685 -4.701) 18.851 14.534 ( 6.961 -14.073 5.076) 16.501 ======================= Grid point 37 (20/192) ======================= q-point: ( 0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.931 ( -9.636 19.146 1.726) 21.504 3.126 ( -5.474 7.882 -3.477) 10.207 3.611 ( -1.489 2.761 3.382) 4.613 4.033 ( -4.842 17.166 2.549) 18.017 4.957 ( -7.315 12.699 -7.623) 16.519 6.010 ( 8.474 -0.415 -5.241) 9.972 6.109 ( 1.744 1.825 2.131) 3.304 6.697 ( -0.340 -4.862 5.309) 7.207 7.140 ( 4.791 -10.652 0.264) 11.683 11.199 ( -3.738 2.559 0.106) 4.531 11.540 ( 0.393 -1.401 0.043) 1.456 12.234 ( -10.191 6.600 -0.902) 12.174 13.087 ( -3.931 3.191 0.759) 5.120 14.290 ( 10.168 -19.153 -1.842) 21.763 14.518 ( 7.750 -14.336 1.921) 16.410 ======================= Grid point 49 (21/192) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.659 ( 8.677 15.030 0.000) 17.355 3.372 ( 11.436 19.808 0.000) 22.872 3.442 ( 2.069 3.584 0.000) 4.139 3.975 ( 4.674 8.095 0.000) 9.348 4.564 ( 6.261 10.845 0.000) 12.522 5.397 ( 6.749 11.690 0.000) 13.498 5.878 ( 2.592 4.490 0.000) 5.185 6.849 ( -2.202 -3.813 0.000) 4.403 7.207 ( -2.250 -3.897 0.000) 4.500 11.435 ( 0.302 0.523 0.000) 0.604 11.652 ( -8.152 -14.119 0.000) 16.304 13.008 ( -4.200 -7.275 0.000) 8.400 13.286 ( -2.399 -4.155 0.000) 4.798 14.273 ( -4.491 -7.778 0.000) 8.981 14.398 ( -4.493 -7.781 0.000) 8.985 ======================= Grid point 50 (22/192) ======================= q-point: ( 0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.936 ( 6.199 12.758 0.554) 14.195 3.426 ( -6.929 5.166 -4.893) 9.931 3.606 ( 3.382 3.552 5.060) 7.047 4.216 ( -2.264 29.278 5.659) 29.906 4.851 ( 15.174 6.956 -8.726) 18.835 5.641 ( 7.384 9.646 -6.706) 13.876 5.970 ( 3.978 2.890 4.133) 6.423 6.767 ( -2.473 -4.612 3.427) 6.255 7.089 ( -2.615 -10.033 0.377) 10.375 11.391 ( -6.628 -0.675 0.426) 6.676 11.495 ( 2.268 -4.415 -0.286) 4.971 12.786 ( -15.495 0.201 -2.812) 15.750 13.222 ( -0.866 -2.860 3.254) 4.418 14.090 ( -2.557 -14.441 -3.781) 15.145 14.274 ( 3.291 -14.461 3.313) 15.197 ======================= Grid point 51 (23/192) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.130 ( 1.992 11.098 1.454) 11.369 3.345 ( -8.053 5.768 -3.601) 10.540 3.650 ( 0.134 1.408 2.434) 2.815 4.427 ( -9.781 31.794 5.923) 33.788 5.159 ( 4.759 14.587 -9.596) 18.097 5.840 ( 8.437 1.772 -9.419) 12.768 6.081 ( 4.416 2.984 5.819) 7.890 6.661 ( -2.575 -6.956 7.926) 10.855 6.941 ( 1.549 -14.985 -1.890) 15.183 11.298 ( -4.165 2.160 0.313) 4.703 11.513 ( 1.470 -0.770 -0.054) 1.660 12.528 ( -14.973 5.373 -2.416) 16.090 13.189 ( -2.469 2.058 3.292) 4.601 13.922 ( 4.849 -20.961 -3.336) 21.772 14.211 ( 7.524 -16.904 2.266) 18.641 ======================= Grid point 52 (24/192) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.227 ( -5.103 8.839 -0.000) 10.206 3.278 ( -4.044 7.005 0.000) 8.088 3.658 ( -1.247 2.159 -0.000) 2.493 4.506 ( -15.933 27.596 -0.000) 31.866 5.277 ( -9.813 16.997 0.000) 19.626 5.942 ( 3.682 -6.377 -0.000) 7.364 6.144 ( -0.844 1.461 -0.000) 1.687 6.583 ( 3.361 -5.822 0.000) 6.723 6.873 ( 8.599 -14.895 -0.000) 17.199 11.276 ( -2.697 4.671 0.000) 5.393 11.522 ( 0.434 -0.751 -0.000) 0.867 12.416 ( -6.353 11.004 0.000) 12.706 13.177 ( -3.115 5.395 -0.000) 6.230 13.854 ( 12.650 -21.911 -0.000) 25.301 14.191 ( 9.719 -16.833 0.000) 19.437 ======================= Grid point 66 (25/192) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.164 ( 5.342 9.253 0.000) 10.685 3.457 ( -0.859 -1.487 0.000) 1.717 3.646 ( 1.352 2.341 0.000) 2.704 4.847 ( 15.266 26.441 0.000) 30.531 5.032 ( 7.291 12.628 0.000) 14.582 5.809 ( 3.461 5.995 0.000) 6.922 6.038 ( 2.485 4.305 0.000) 4.971 6.649 ( -4.054 -7.022 0.000) 8.109 6.838 ( -7.977 -13.816 0.000) 15.954 11.358 ( -0.469 -0.812 0.000) 0.938 11.487 ( 0.656 1.135 0.000) 1.311 12.753 ( -2.278 -3.946 0.000) 4.557 13.175 ( -0.127 -0.220 0.000) 0.254 13.796 ( -8.258 -14.304 0.000) 16.516 14.008 ( -5.850 -10.132 0.000) 11.700 ======================= Grid point 67 (26/192) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.309 ( 2.150 6.234 0.608) 6.622 3.405 ( -3.870 0.696 -0.836) 4.020 3.692 ( 0.356 2.508 0.217) 2.543 5.078 ( -13.142 29.456 2.598) 32.360 5.479 ( 15.500 15.262 -1.703) 21.819 5.837 ( -3.489 -2.251 -7.184) 8.297 6.153 ( 3.806 4.317 4.709) 7.436 6.490 ( -2.670 -9.421 6.852) 11.951 6.587 ( 1.271 -18.571 -5.395) 19.381 11.367 ( -1.368 4.278 0.115) 4.493 11.500 ( 0.754 -1.078 -0.043) 1.316 12.655 ( -8.039 6.521 -1.042) 10.403 13.242 ( 4.992 3.188 3.129) 6.699 13.520 ( -3.350 -16.710 -2.891) 17.286 13.880 ( 4.935 -14.167 0.736) 15.020 ======================= Grid point 82 (27/192) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.390 ( -1.045 -1.810 0.000) 2.090 3.390 ( 1.045 1.810 0.000) 2.090 3.724 ( -0.000 -0.000 0.000) 0.000 5.460 ( -0.000 -0.000 0.000) 0.000 5.728 ( -4.324 -7.490 0.000) 8.649 5.728 ( 4.324 7.490 0.000) 8.649 6.279 ( -4.450 -7.708 0.000) 8.900 6.279 ( 4.450 7.708 0.000) 8.900 6.349 ( -0.000 -0.000 0.000) 0.000 11.453 ( -1.787 -3.096 0.000) 3.575 11.453 ( 1.787 3.096 0.000) 3.575 12.741 ( -0.000 -0.000 0.000) 0.000 13.308 ( -1.903 -3.297 0.000) 3.807 13.308 ( 1.903 3.297 0.000) 3.807 13.711 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 241 (28/192) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.461 ( 0.000 0.000 23.161) 23.161 0.461 ( 0.000 -0.000 23.161) 23.161 1.207 ( 0.000 0.000 60.592) 60.592 2.761 ( -0.000 0.000 -8.029) 8.029 2.761 ( 0.000 -0.000 -8.029) 8.029 5.465 ( 0.000 0.000 3.854) 3.854 5.465 ( 0.000 -0.000 3.854) 3.854 5.918 ( 0.000 -0.000 -6.271) 6.271 9.303 ( 0.000 0.000 -9.821) 9.821 11.749 ( -0.000 0.000 6.651) 6.651 13.261 ( 0.000 0.000 1.095) 1.095 13.261 ( -0.000 -0.000 1.095) 1.095 13.700 ( 0.000 0.000 0.186) 0.186 13.700 ( 0.000 -0.000 0.186) 0.186 14.939 ( 0.000 0.000 -0.077) 0.077 ======================= Grid point 242 (29/192) ======================= q-point: ( 0.07 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( 21.894 12.640 14.392) 29.090 1.011 ( 21.645 12.497 23.332) 34.191 1.555 ( 33.450 19.312 35.964) 52.776 2.698 ( -1.312 -0.757 -11.396) 11.496 3.027 ( 16.498 9.525 -2.432) 19.205 5.509 ( 2.333 1.347 4.394) 5.154 5.542 ( -2.170 -1.253 -12.280) 12.533 6.122 ( 16.853 9.730 -12.405) 23.078 8.271 ( -43.662 -25.208 38.684) 63.548 11.711 ( -2.893 -1.670 5.827) 6.716 13.219 ( -2.776 -1.603 0.357) 3.225 13.601 ( -3.771 -2.177 -4.099) 5.980 13.696 ( -1.401 -0.809 0.965) 1.884 13.865 ( 19.433 11.220 -16.829) 28.049 14.798 ( -5.676 -3.277 6.940) 9.545 ======================= Grid point 243 (30/192) ======================= q-point: ( 0.13 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( 22.835 13.184 9.983) 28.194 1.439 ( 18.308 10.570 23.947) 31.943 2.530 ( 43.469 25.097 13.150) 51.887 2.691 ( 0.476 0.275 -13.173) 13.184 3.474 ( 20.220 11.674 2.989) 23.539 5.365 ( -10.928 -6.309 -10.901) 16.675 5.578 ( 3.638 2.100 3.889) 5.724 6.515 ( 14.518 8.382 -16.437) 23.478 7.608 ( -16.596 -9.582 24.077) 30.773 11.623 ( -4.311 -2.489 3.995) 6.383 13.128 ( -5.035 -2.907 -0.320) 5.823 13.366 ( -15.479 -8.937 -2.670) 18.071 13.630 ( -4.262 -2.461 1.307) 5.092 14.152 ( 7.422 4.285 -7.888) 11.648 14.779 ( 3.337 1.927 6.717) 7.744 ======================= Grid point 244 (31/192) ======================= q-point: ( 0.20 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.836 ( 19.179 11.073 9.404) 24.060 1.911 ( 21.493 12.409 13.804) 28.399 2.709 ( 0.781 0.451 -13.239) 13.270 3.508 ( 38.410 22.176 6.142) 44.775 3.925 ( 16.749 9.670 6.850) 20.518 5.077 ( -12.556 -7.249 -12.392) 19.073 5.681 ( 5.068 2.926 2.755) 6.468 6.778 ( 7.415 4.281 -11.998) 14.740 7.368 ( -4.753 -2.744 10.251) 11.628 11.518 ( -4.371 -2.524 2.035) 5.442 12.908 ( -22.047 -12.729 -1.667) 25.512 12.976 ( -8.002 -4.620 -0.732) 9.269 13.498 ( -6.661 -3.846 1.123) 7.774 14.300 ( 5.607 3.237 -3.921) 7.569 14.895 ( 5.550 3.204 8.263) 10.457 ======================= Grid point 245 (32/192) ======================= q-point: ( 0.27 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.219 ( 12.697 7.331 9.239) 17.329 2.441 ( 23.096 13.335 7.053) 27.586 2.727 ( 1.085 0.627 -10.720) 10.793 4.191 ( 5.350 3.089 14.255) 15.536 4.277 ( 21.351 12.327 -6.674) 25.542 4.869 ( 0.274 0.158 -14.299) 14.302 5.812 ( 5.820 3.360 1.386) 6.861 6.872 ( 1.517 0.876 -4.182) 4.534 7.345 ( 1.574 0.909 1.579) 2.408 11.420 ( -4.045 -2.335 0.634) 4.714 12.382 ( -21.407 -12.359 -0.622) 24.726 12.748 ( -11.185 -6.457 -0.490) 12.924 13.329 ( -7.369 -4.254 0.230) 8.512 14.417 ( 4.142 2.391 -3.585) 5.977 15.016 ( 4.394 2.537 11.188) 12.284 ======================= Grid point 246 (33/192) ======================= q-point: ( 0.33 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.401 ( 2.452 1.416 3.944) 4.855 2.791 ( 4.795 2.768 -1.391) 5.708 2.985 ( 22.608 13.052 4.370) 26.468 4.079 ( -11.477 -6.626 3.441) 13.692 4.485 ( 1.565 0.904 -15.580) 15.685 5.221 ( 21.444 12.381 -3.578) 25.018 5.945 ( 5.152 2.975 -0.017) 5.949 6.898 ( 1.102 0.636 0.688) 1.447 7.386 ( 1.144 0.661 -0.245) 1.344 11.320 ( -4.546 -2.625 -0.061) 5.250 11.943 ( -15.097 -8.716 0.083) 17.433 12.463 ( -12.378 -7.147 0.373) 14.298 13.164 ( -6.383 -3.686 -1.129) 7.457 14.492 ( 2.251 1.300 -4.348) 5.065 15.096 ( 2.385 1.377 14.236) 14.500 ======================= Grid point 247 (34/192) ======================= q-point: ( 0.40 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.380 ( -2.840 -1.640 -0.441) 3.309 2.925 ( 5.643 3.258 7.542) 9.967 3.476 ( 17.804 10.279 3.217) 20.808 3.778 ( -12.695 -7.329 -6.156) 15.899 4.495 ( 0.988 0.571 -10.821) 10.881 5.668 ( 15.418 8.902 -4.921) 18.471 6.044 ( 2.992 1.727 -1.501) 3.766 6.920 ( 0.415 0.240 3.689) 3.720 7.387 ( -1.045 -0.603 0.080) 1.209 11.204 ( -4.927 -2.845 -0.350) 5.700 11.686 ( -6.893 -3.980 0.441) 7.972 12.194 ( -9.736 -5.621 1.333) 11.321 13.036 ( -4.271 -2.466 -2.294) 5.439 14.529 ( 1.023 0.591 -5.505) 5.631 15.129 ( 0.460 0.265 16.859) 16.868 ======================= Grid point 248 (35/192) ======================= q-point: ( 0.47 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.310 ( -2.555 -1.475 -1.118) 3.155 3.042 ( 4.326 2.498 12.042) 13.037 3.502 ( -10.454 -6.036 -15.019) 19.268 3.762 ( 5.574 3.218 2.458) 6.890 4.615 ( 10.055 5.805 -0.139) 11.612 5.938 ( 7.620 4.399 -7.786) 11.749 6.079 ( -0.105 -0.061 -3.187) 3.190 6.897 ( -2.775 -1.602 6.437) 7.191 7.344 ( -2.355 -1.360 -1.625) 3.168 11.116 ( -2.059 -1.189 -0.436) 2.417 11.591 ( -1.702 -0.983 0.615) 2.059 12.031 ( -3.614 -2.087 1.978) 4.618 12.968 ( -1.435 -0.829 -2.865) 3.309 14.549 ( 0.865 0.499 -6.673) 6.747 15.122 ( -1.041 -0.601 18.515) 18.554 ======================= Grid point 249 (36/192) ======================= q-point: (-0.47 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.271 ( -0.854 -0.493 -1.800) 2.053 3.133 ( 3.472 2.005 14.939) 15.467 3.270 ( -9.743 -5.625 -18.273) 21.459 3.798 ( -0.558 -0.322 -0.687) 0.942 4.916 ( 13.365 7.716 12.468) 19.840 6.037 ( 0.749 0.433 -8.443) 8.487 6.038 ( -3.318 -1.916 -5.029) 6.323 6.789 ( -5.793 -3.344 5.834) 8.875 7.282 ( -2.912 -1.681 -5.288) 6.267 11.118 ( 2.219 1.281 -0.401) 2.594 11.593 ( 2.001 1.155 0.855) 2.464 12.034 ( 3.875 2.237 2.099) 4.942 12.970 ( 1.537 0.888 -2.798) 3.314 14.573 ( 1.147 0.662 -7.537) 7.652 15.082 ( -2.263 -1.306 18.746) 18.927 ======================= Grid point 250 (37/192) ======================= q-point: (-0.40 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.253 ( -1.163 -0.672 -2.603) 2.929 3.013 ( -12.397 -7.157 -16.392) 21.762 3.208 ( 2.828 1.633 16.435) 16.756 3.796 ( 0.811 0.468 -2.961) 3.106 5.168 ( 6.673 3.853 19.573) 21.035 5.928 ( -5.814 -3.357 -6.693) 9.480 5.939 ( -10.036 -5.795 0.849) 11.620 6.690 ( -0.775 -0.448 -3.457) 3.571 7.207 ( -3.360 -1.940 -9.139) 9.928 11.206 ( 4.717 2.723 -0.395) 5.461 11.702 ( 7.783 4.494 1.391) 9.094 12.204 ( 10.063 5.810 1.736) 11.749 13.036 ( 3.973 2.294 -2.306) 5.135 14.599 ( 0.858 0.496 -7.929) 7.990 15.013 ( -3.640 -2.101 17.394) 17.895 ======================= Grid point 251 (38/192) ======================= q-point: (-0.33 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.190 ( -4.685 -2.705 -2.238) 5.854 2.679 ( -15.832 -9.140 -9.600) 20.648 3.260 ( 1.361 0.786 15.800) 15.878 3.823 ( 0.605 0.349 -6.435) 6.472 5.151 ( -11.315 -6.533 16.024) 20.676 5.615 ( -13.088 -7.556 12.505) 19.615 5.775 ( -6.828 -3.942 -7.555) 10.919 6.776 ( 7.307 4.219 -6.192) 10.465 7.124 ( -3.772 -2.178 -12.890) 13.606 11.316 ( 4.322 2.495 -0.304) 5.000 11.985 ( 16.345 9.437 2.073) 18.987 12.483 ( 12.966 7.486 1.228) 15.022 13.150 ( 5.460 3.153 -1.751) 6.544 14.605 ( -0.460 -0.266 -7.845) 7.863 14.907 ( -5.461 -3.153 14.636) 15.937 ======================= Grid point 252 (39/192) ======================= q-point: (-0.27 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.017 ( -10.094 -5.828 -0.368) 11.661 2.276 ( -18.040 -10.416 -0.492) 20.837 3.261 ( -1.535 -0.886 12.773) 12.896 3.774 ( -5.888 -3.399 -8.273) 10.708 4.584 ( -33.217 -19.178 11.317) 39.991 5.452 ( -2.323 -1.341 13.227) 13.496 5.621 ( -5.920 -3.418 -6.859) 9.684 6.975 ( 4.090 2.361 -2.351) 5.275 7.036 ( 0.825 0.476 -12.039) 12.076 11.413 ( 4.070 2.350 0.377) 4.715 12.456 ( 22.763 13.143 2.503) 26.404 12.786 ( 12.027 6.944 1.089) 13.931 13.287 ( 6.074 3.507 -1.515) 7.175 14.573 ( -2.308 -1.332 -7.631) 8.083 14.754 ( -7.479 -4.318 11.025) 14.005 ======================= Grid point 253 (40/192) ======================= q-point: (-0.20 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.711 ( -15.758 -9.098 2.426) 18.356 1.841 ( -18.425 -10.638 10.513) 23.731 3.184 ( -4.856 -2.803 7.884) 9.675 3.487 ( -22.386 -12.924 -0.883) 25.864 3.726 ( -34.016 -19.639 3.939) 39.475 5.461 ( 2.741 1.583 6.495) 7.225 5.507 ( -3.597 -2.077 -4.369) 6.028 6.830 ( -9.669 -5.583 -16.733) 20.116 7.273 ( 12.306 7.105 10.555) 17.701 11.514 ( 4.483 2.588 1.877) 5.506 13.014 ( 23.299 13.452 2.547) 27.024 13.030 ( 8.401 4.850 1.534) 9.821 13.431 ( 5.987 3.456 -1.672) 7.112 14.492 ( -5.522 -3.188 -11.015) 12.727 14.570 ( -6.550 -3.782 10.365) 12.831 ======================= Grid point 254 (41/192) ======================= q-point: (-0.13 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( -20.274 -11.705 6.116) 24.196 1.423 ( -16.710 -9.647 22.979) 30.005 2.573 ( -45.513 -26.277 16.152) 54.980 3.043 ( -6.728 -3.884 2.167) 8.066 3.206 ( -17.381 -10.035 -9.796) 22.333 5.451 ( -1.205 -0.696 -0.971) 1.697 5.556 ( 4.552 2.628 -1.032) 5.356 6.538 ( -15.210 -8.782 -18.592) 25.576 7.619 ( 18.541 10.705 24.795) 32.759 11.621 ( 4.419 2.551 3.952) 6.454 13.181 ( 4.526 2.613 1.937) 5.574 13.484 ( 14.851 8.574 1.588) 17.222 13.561 ( 4.832 2.790 -1.585) 5.801 14.260 ( -13.004 -7.508 -13.365) 20.102 14.535 ( 3.419 1.974 7.765) 8.711 ======================= Grid point 255 (42/192) ======================= q-point: (-0.07 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( -20.701 -11.952 12.577) 27.010 1.018 ( -21.550 -12.442 23.685) 34.354 1.556 ( -34.379 -19.849 36.619) 54.008 2.859 ( -10.804 -6.238 -10.226) 16.131 2.885 ( -6.277 -3.624 -3.355) 7.987 5.443 ( 0.401 0.232 2.023) 2.075 5.621 ( -1.414 -0.816 -8.355) 8.513 6.126 ( -17.703 -10.221 -13.558) 24.529 8.289 ( 42.671 24.636 38.540) 62.554 11.711 ( 2.926 1.689 5.837) 6.744 13.251 ( 1.592 0.919 1.734) 2.527 13.653 ( 2.952 1.705 -0.834) 3.510 13.676 ( 1.463 0.845 -1.611) 2.335 13.852 ( -22.910 -13.227 -20.361) 33.383 14.733 ( 12.081 6.975 8.444) 16.306 ======================= Grid point 257 (43/192) ======================= q-point: ( 0.07 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.206 ( 15.630 23.982 8.755) 29.935 1.317 ( 10.021 16.585 25.553) 32.069 2.251 ( 23.553 43.635 17.751) 52.667 2.816 ( -6.897 10.770 -9.703) 16.053 3.256 ( 17.455 12.707 -0.290) 21.593 5.420 ( -3.644 -4.877 -5.747) 8.372 5.589 ( -0.770 0.862 0.696) 1.349 6.427 ( 8.809 16.814 -17.697) 25.951 7.738 ( -13.465 -21.605 29.126) 38.683 11.649 ( -2.307 -4.105 4.518) 6.525 13.150 ( -6.183 -6.619 1.117) 9.126 13.541 ( -7.767 -4.902 -2.060) 9.413 13.634 ( -0.408 -4.919 0.202) 4.940 14.134 ( 3.990 13.114 -11.995) 18.215 14.657 ( 5.448 -7.650 7.288) 11.888 ======================= Grid point 258 (44/192) ======================= q-point: ( 0.13 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.668 ( 14.049 16.074 12.984) 24.987 1.788 ( 17.355 24.111 10.834) 31.621 2.808 ( -4.439 11.350 -11.210) 16.559 3.158 ( 29.647 33.088 9.191) 45.368 3.703 ( 18.454 10.135 5.088) 21.660 5.210 ( -10.738 -7.394 -10.420) 16.690 5.647 ( 3.302 3.918 4.434) 6.776 6.715 ( 7.295 9.943 -15.142) 19.528 7.411 ( -6.438 -9.183 14.599) 18.410 11.558 ( -3.281 -3.590 2.660) 5.543 12.883 ( -9.534 -18.779 0.006) 21.060 13.309 ( -14.758 0.324 -1.949) 14.890 13.555 ( -3.329 -4.382 0.301) 5.511 14.274 ( 1.799 6.861 -3.731) 8.014 14.743 ( 9.719 -4.462 6.454) 12.491 ======================= Grid point 259 (45/192) ======================= q-point: ( 0.20 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.080 ( 15.018 13.064 7.857) 21.400 2.332 ( 14.394 26.635 8.583) 31.469 2.830 ( -5.630 10.981 -11.645) 16.967 3.962 ( 28.096 19.463 1.321) 34.204 4.068 ( 12.703 4.664 11.384) 17.684 4.954 ( -9.365 -3.133 -14.316) 17.392 5.765 ( 4.571 5.067 3.433) 7.639 6.865 ( 1.742 3.570 -7.715) 8.677 7.305 ( 1.259 -3.448 3.680) 5.198 11.467 ( -3.534 -2.220 1.084) 4.312 12.459 ( -12.416 -23.252 -0.507) 26.364 13.035 ( -18.100 2.683 -1.224) 18.339 13.430 ( -6.508 -2.595 0.334) 7.014 14.362 ( 2.961 2.088 -2.213) 4.245 14.870 ( 9.669 -5.274 8.966) 14.202 ======================= Grid point 260 (46/192) ======================= q-point: ( 0.27 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.433 ( 8.717 12.607 6.903) 16.810 2.779 ( 0.206 16.081 -4.316) 16.651 2.901 ( 8.250 18.943 1.076) 20.690 4.158 ( -3.573 -5.410 10.925) 12.704 4.417 ( 9.132 2.357 -15.073) 17.780 5.015 ( 13.750 12.643 -6.260) 19.700 5.901 ( 4.525 5.090 1.964) 7.088 6.890 ( 0.226 0.546 -1.052) 1.207 7.333 ( 3.546 -2.293 -0.946) 4.327 11.384 ( -4.305 -0.979 0.206) 4.420 12.025 ( -10.948 -18.772 -0.239) 21.733 12.721 ( -18.944 0.670 -0.454) 18.961 13.281 ( -8.270 -0.547 -0.195) 8.290 14.419 ( 3.808 -2.723 -2.887) 5.500 14.967 ( 8.308 -7.098 12.152) 16.343 ======================= Grid point 261 (47/192) ======================= q-point: ( 0.33 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.586 ( -8.095 15.510 2.032) 17.613 2.870 ( 4.109 5.954 0.007) 7.234 3.353 ( 13.050 20.797 4.513) 24.964 3.924 ( -11.814 -7.710 -1.524) 14.190 4.507 ( 1.189 2.596 -14.281) 14.564 5.460 ( 18.207 10.301 -3.145) 21.154 6.018 ( 3.141 3.980 0.349) 5.082 6.905 ( 1.123 -0.258 2.202) 2.486 7.351 ( 1.969 -4.178 -0.166) 4.622 11.283 ( -5.970 -1.001 -0.184) 6.056 11.725 ( -5.615 -10.491 0.147) 11.900 12.401 ( -16.612 -0.315 0.568) 16.625 13.137 ( -7.800 0.734 -1.131) 7.916 14.443 ( 4.373 -6.408 -4.158) 8.802 15.018 ( 6.700 -8.842 15.122) 18.755 ======================= Grid point 262 (48/192) ======================= q-point: ( 0.40 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.545 ( -12.897 16.319 -0.934) 20.821 3.012 ( 4.080 5.711 8.241) 10.825 3.643 ( -11.121 -4.492 -14.218) 18.601 3.714 ( 6.636 10.680 6.080) 13.967 4.589 ( 3.054 9.828 -6.395) 12.117 5.808 ( 12.141 4.723 -5.954) 14.324 6.083 ( 0.549 1.985 -1.554) 2.580 6.907 ( -0.397 -1.796 5.064) 5.388 7.321 ( 0.691 -5.881 0.086) 5.922 11.172 ( -4.958 -0.318 -0.425) 4.987 11.597 ( -1.551 -3.831 0.450) 4.158 12.158 ( -10.721 1.576 1.636) 10.959 13.030 ( -5.299 1.569 -2.002) 5.878 14.451 ( 5.232 -8.273 -5.483) 11.219 15.027 ( 5.291 -10.053 17.351) 20.739 ======================= Grid point 263 (49/192) ======================= q-point: ( 0.47 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.495 ( -12.150 17.807 -1.211) 21.591 3.121 ( 1.898 5.066 11.665) 12.858 3.418 ( -10.384 -1.425 -16.102) 19.213 3.821 ( -1.142 2.599 -0.850) 2.963 4.832 ( 8.450 14.561 6.263) 17.963 5.989 ( 5.414 0.578 -8.912) 10.444 6.074 ( -2.411 -0.585 -3.538) 4.321 6.837 ( -4.006 -4.377 7.232) 9.354 7.268 ( 0.345 -5.790 -2.520) 6.324 11.124 ( -1.080 1.916 -0.535) 2.263 11.566 ( 0.712 -1.223 0.601) 1.537 12.075 ( -2.890 6.280 2.431) 7.328 12.988 ( -1.772 2.562 -2.465) 3.972 14.466 ( 6.213 -8.487 -6.490) 12.359 15.004 ( 4.100 -10.632 18.317) 21.572 ======================= Grid point 265 (50/192) ======================= q-point: (-0.47 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.473 ( -11.509 17.865 -1.807) 21.328 3.143 ( -6.276 -0.800 -5.456) 8.355 3.269 ( -5.419 5.989 1.835) 8.282 3.800 ( -1.378 0.461 -2.034) 2.499 5.100 ( 6.379 8.387 14.972) 18.309 5.991 ( -4.978 -2.806 -4.825) 7.479 6.009 ( -2.489 -2.881 -5.062) 6.334 6.707 ( -3.527 -4.276 1.997) 5.892 7.215 ( -0.625 -4.337 -6.039) 7.461 11.172 ( 2.853 3.791 -0.512) 4.772 11.599 ( 4.575 -0.713 0.724) 4.686 12.183 ( 4.051 12.187 2.697) 13.123 13.019 ( 1.504 3.812 -2.446) 4.772 14.496 ( 6.460 -7.728 -6.945) 12.234 14.956 ( 2.761 -10.726 17.701) 20.880 ======================= Grid point 266 (51/192) ======================= q-point: (-0.40 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.428 ( -13.019 14.636 -1.763) 19.668 2.904 ( -16.437 -1.874 -13.888) 21.600 3.306 ( -1.279 7.365 14.871) 16.644 3.803 ( 1.129 0.012 -4.589) 4.726 5.170 ( -1.119 -5.914 14.190) 15.414 5.766 ( -13.917 -10.229 3.090) 17.546 5.894 ( -6.803 0.520 0.744) 6.863 6.701 ( 4.751 1.685 -6.966) 8.599 7.156 ( -2.079 -2.621 -9.804) 10.359 11.279 ( 3.776 4.242 -0.459) 5.698 11.741 ( 13.079 -0.680 1.003) 13.135 12.446 ( 7.955 17.052 2.470) 18.978 13.112 ( 3.692 4.885 -2.125) 6.481 14.529 ( 5.232 -6.505 -6.814) 10.776 14.880 ( 0.809 -10.525 15.563) 18.805 ======================= Grid point 267 (52/192) ======================= q-point: (-0.33 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.291 ( -16.112 8.485 0.046) 18.210 2.553 ( -21.231 -0.750 -7.248) 22.447 3.334 ( -3.736 5.516 13.074) 14.674 3.807 ( -1.058 -1.536 -6.849) 7.098 4.878 ( -19.395 -18.476 11.035) 28.971 5.425 ( -7.658 -10.971 4.084) 13.989 5.780 ( -8.340 3.158 2.993) 9.407 6.869 ( 9.067 4.346 -2.671) 10.404 7.085 ( -3.727 -1.019 -13.736) 14.269 11.376 ( 3.059 3.156 -0.115) 4.397 12.058 ( 23.148 -0.893 1.228) 23.198 12.783 ( 8.336 19.158 2.083) 20.997 13.240 ( 4.729 5.295 -1.782) 7.320 14.542 ( 2.578 -4.646 -6.312) 8.251 14.766 ( -1.865 -10.056 12.371) 16.051 ======================= Grid point 268 (53/192) ======================= q-point: (-0.27 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.027 ( -19.109 1.075 4.104) 19.575 2.150 ( -24.773 1.989 0.629) 24.861 3.263 ( -7.074 -1.288 6.780) 9.883 3.694 ( -10.405 -2.463 -5.183) 11.882 4.175 ( -35.019 -18.600 11.201) 41.204 5.297 ( 4.065 -9.966 -1.810) 10.914 5.672 ( -7.698 4.280 4.272) 9.790 6.937 ( -5.952 -2.892 -12.568) 14.204 7.133 ( 9.389 5.598 2.157) 11.142 11.462 ( 3.781 2.097 0.885) 4.414 12.502 ( 27.661 -2.881 1.289) 27.841 13.108 ( 6.983 17.158 1.666) 18.599 13.381 ( 5.098 4.948 -1.575) 7.276 14.524 ( -1.086 -2.118 -7.320) 7.697 14.612 ( -4.194 -8.140 10.333) 13.807 ======================= Grid point 269 (54/192) ======================= q-point: (-0.20 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.659 ( -21.686 -1.222 10.303) 24.040 1.715 ( -26.205 1.453 8.885) 27.709 3.054 ( -10.071 -11.990 -1.537) 15.734 3.192 ( -40.733 -11.245 9.871) 43.394 3.543 ( -20.288 2.244 0.027) 20.412 5.328 ( 8.066 -6.604 -5.909) 11.983 5.607 ( -4.205 3.805 4.679) 7.352 6.735 ( -12.795 -3.202 -16.992) 21.510 7.388 ( 14.056 3.544 14.914) 20.798 11.556 ( 4.805 1.234 2.592) 5.598 12.916 ( 21.470 -4.182 1.391) 21.918 13.373 ( 8.199 8.080 0.333) 11.516 13.517 ( 4.941 4.007 -1.094) 6.455 14.380 ( -8.334 -7.159 -5.742) 12.396 14.556 ( -0.740 4.829 5.551) 7.395 ======================= Grid point 274 (55/192) ======================= q-point: ( 0.13 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.006 ( 10.258 16.876 7.105) 20.989 2.299 ( 21.065 23.995 3.276) 32.097 3.104 ( -6.512 16.039 -6.267) 18.410 3.744 ( 16.228 14.662 1.596) 21.928 3.948 ( 11.602 21.988 12.587) 27.866 5.106 ( -10.581 -1.580 -10.259) 14.822 5.736 ( 5.087 4.932 6.090) 9.343 6.887 ( 1.412 6.154 -11.011) 12.693 7.234 ( 0.179 -8.093 4.292) 9.162 11.487 ( -1.622 -3.139 1.183) 3.726 12.453 ( -14.045 -22.124 0.262) 26.207 13.279 ( -6.145 -3.997 -0.294) 7.336 13.453 ( -0.920 -5.741 -1.319) 5.962 14.411 ( -3.997 6.132 0.419) 7.331 14.631 ( 7.806 -5.866 5.372) 11.145 ======================= Grid point 275 (56/192) ======================= q-point: ( 0.20 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.361 ( 11.534 14.056 2.834) 18.402 2.897 ( 16.678 25.370 2.827) 30.492 3.133 ( -9.991 18.405 -6.805) 22.019 4.054 ( 11.475 -2.815 6.400) 13.438 4.297 ( 5.564 10.347 0.322) 11.752 5.027 ( -0.113 11.175 -9.471) 14.649 5.880 ( 4.588 5.902 5.641) 9.366 6.903 ( -1.412 -0.277 -2.215) 2.641 7.226 ( 4.360 -4.171 -3.734) 7.096 11.436 ( -2.062 -0.736 0.333) 2.215 12.006 ( -10.908 -20.393 -0.274) 23.129 13.056 ( -15.910 -0.607 -0.959) 15.950 13.377 ( -2.603 -3.336 -0.522) 4.263 14.374 ( -2.973 -0.824 1.153) 3.294 14.700 ( 9.420 -10.777 8.403) 16.598 ======================= Grid point 276 (57/192) ======================= q-point: ( 0.27 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.686 ( 9.690 11.933 2.241) 15.534 3.093 ( -10.881 14.453 -6.938) 19.376 3.422 ( 8.961 28.007 5.180) 29.858 4.030 ( -7.578 -4.949 5.072) 10.375 4.457 ( 7.756 3.209 -17.091) 19.041 5.299 ( 11.774 13.955 -1.464) 18.317 6.011 ( 3.387 5.484 4.349) 7.775 6.879 ( 0.508 -2.137 0.721) 2.311 7.248 ( 3.218 -5.957 -2.219) 7.125 11.382 ( -4.802 0.761 0.059) 4.862 11.684 ( -4.658 -13.840 -0.357) 14.607 12.735 ( -19.301 0.655 -0.647) 19.323 13.286 ( -6.008 0.316 0.150) 6.018 14.300 ( 0.502 -8.623 -0.453) 8.649 14.741 ( 9.748 -14.492 11.806) 21.082 ======================= Grid point 277 (58/192) ======================= q-point: ( 0.33 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.918 ( -0.377 13.724 2.793) 14.010 3.057 ( -6.129 12.236 -2.908) 13.991 3.750 ( -0.036 4.471 9.998) 10.953 3.840 ( -8.639 13.691 -13.155) 20.860 4.646 ( 5.406 11.837 -12.089) 17.762 5.630 ( 12.722 6.302 -2.431) 14.404 6.102 ( 0.976 4.185 2.091) 4.779 6.873 ( 1.474 -3.224 2.738) 4.479 7.214 ( 1.937 -9.133 1.325) 9.430 11.276 ( -6.547 0.156 -0.299) 6.556 11.563 ( 0.312 -4.971 0.029) 4.981 12.426 ( -16.364 2.736 0.610) 16.602 13.178 ( -7.673 2.973 0.094) 8.229 14.230 ( 5.058 -14.183 -2.498) 15.263 14.751 ( 9.449 -16.791 14.582) 24.163 ======================= Grid point 278 (59/192) ======================= q-point: ( 0.40 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.933 ( -12.328 17.898 -1.594) 21.791 3.156 ( 2.079 7.834 6.380) 10.315 3.597 ( -9.348 1.049 -8.194) 12.475 3.937 ( -5.712 12.648 -6.642) 15.385 4.903 ( 4.649 19.722 -0.918) 20.283 5.858 ( 9.270 0.053 -7.108) 11.682 6.119 ( -2.403 1.449 -0.761) 2.907 6.839 ( -1.452 -4.959 6.559) 8.350 7.152 ( 3.114 -10.253 1.498) 10.820 11.192 ( -3.916 2.352 -0.687) 4.619 11.543 ( 0.515 -1.551 0.338) 1.669 12.249 ( -8.632 7.300 2.314) 11.539 13.090 ( -5.914 4.166 -0.667) 7.265 14.199 ( 8.963 -15.858 -3.914) 18.631 14.736 ( 8.974 -17.798 16.214) 25.694 ======================= Grid point 279 (60/192) ======================= q-point: (-0.53 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.892 ( -12.120 15.822 -2.302) 20.063 3.247 ( -0.973 7.854 6.514) 10.250 3.478 ( -9.303 7.525 -9.880) 15.518 3.901 ( -8.331 6.990 -6.082) 12.460 5.146 ( 1.024 13.783 7.743) 15.842 5.965 ( 4.302 -2.467 -9.198) 10.450 6.054 ( -4.620 -0.999 -1.825) 5.067 6.718 ( -4.051 -7.086 6.665) 10.537 7.128 ( 3.937 -7.239 -1.114) 8.315 11.189 ( -0.270 4.194 -0.852) 4.288 11.542 ( 1.042 -1.219 0.339) 1.639 12.281 ( 0.038 13.560 3.650) 14.043 13.064 ( -1.982 4.602 -1.658) 5.278 14.224 ( 11.100 -14.131 -4.292) 18.475 14.707 ( 8.302 -17.734 16.327) 25.495 ======================= Grid point 280 (61/192) ======================= q-point: (-0.47 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.807 ( -12.566 9.325 -2.801) 15.897 3.246 ( -12.952 12.737 -9.262) 20.390 3.435 ( -4.339 9.434 6.655) 12.334 3.831 ( -4.874 3.830 -4.367) 7.582 5.156 ( -5.040 -5.325 5.804) 9.352 5.879 ( -8.940 -7.813 -1.309) 11.945 6.002 ( -3.314 3.055 5.722) 7.285 6.637 ( 2.523 -1.943 -4.416) 5.445 7.127 ( 2.000 -3.728 -4.220) 5.975 11.266 ( 3.168 5.261 -0.742) 6.186 11.566 ( 4.504 -2.505 0.272) 5.161 12.507 ( 6.043 18.374 3.917) 19.735 13.111 ( 1.820 4.419 -2.393) 5.345 14.297 ( 10.866 -10.057 -3.707) 15.263 14.667 ( 7.049 -16.726 14.867) 23.463 ======================= Grid point 281 (62/192) ======================= q-point: (-0.40 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.625 ( -14.745 2.342 -1.847) 15.044 3.056 ( -23.879 15.697 -10.339) 30.389 3.471 ( -3.456 6.905 10.272) 12.851 3.816 ( -1.104 3.038 -3.715) 4.925 4.902 ( -8.260 -18.932 2.638) 20.824 5.544 ( -15.988 -10.889 1.811) 19.429 5.945 ( -6.626 3.354 9.635) 12.165 6.759 ( 8.053 3.774 -5.621) 10.521 7.118 ( -0.489 -0.636 -8.671) 8.708 11.372 ( 2.003 4.481 -0.436) 4.928 11.696 ( 14.697 -3.060 0.241) 15.014 12.831 ( 8.163 18.259 3.217) 20.258 13.208 ( 4.332 3.342 -2.696) 6.099 14.395 ( 8.279 -4.239 -2.543) 9.642 14.612 ( 4.768 -14.595 12.259) 19.648 ======================= Grid point 282 (63/192) ======================= q-point: (-0.33 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.343 ( -17.598 -0.716 1.371) 17.666 2.735 ( -28.814 12.945 -3.671) 31.801 3.385 ( -8.728 -4.203 2.336) 9.965 3.831 ( -3.742 6.620 -0.489) 7.620 4.488 ( -18.371 -16.887 8.456) 26.347 5.199 ( -7.433 -10.390 -5.488) 13.904 5.845 ( -7.768 2.570 7.718) 11.248 6.920 ( 5.019 0.202 -1.391) 5.211 7.115 ( -0.195 4.221 -9.805) 10.677 11.431 ( 1.791 1.795 0.138) 2.540 12.019 ( 23.535 -1.885 0.257) 23.611 13.124 ( 7.420 10.064 1.783) 12.630 13.327 ( 5.565 2.686 -2.459) 6.651 14.490 ( 3.166 -1.041 -2.768) 4.332 14.546 ( 2.477 -7.023 10.707) 13.042 ======================= Grid point 290 (64/192) ======================= q-point: ( 0.20 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.643 ( 8.946 13.229 -1.560) 16.046 3.277 ( 8.576 12.452 -5.816) 16.199 3.516 ( 6.339 14.285 3.100) 15.933 3.988 ( 11.263 -1.490 2.461) 11.625 4.507 ( -9.700 13.424 -7.299) 18.098 5.349 ( 2.156 18.091 -0.824) 18.238 5.997 ( 4.794 5.392 9.010) 11.543 6.835 ( -0.283 -6.622 -1.443) 6.783 7.145 ( 2.012 -3.532 -6.101) 7.331 11.434 ( 0.701 0.188 -0.063) 0.729 11.648 ( -8.665 -14.022 -0.361) 16.487 13.010 ( -9.233 -4.331 0.241) 10.201 13.273 ( 2.516 -6.529 -1.370) 7.130 14.342 ( -11.578 -1.819 5.350) 12.884 14.453 ( 3.987 -12.882 6.687) 15.052 ======================= Grid point 291 (65/192) ======================= q-point: ( 0.27 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.920 ( 8.168 10.740 -2.105) 13.656 3.325 ( -6.935 7.761 -5.113) 11.596 3.747 ( 3.394 -0.129 9.072) 9.687 4.216 ( -2.142 25.994 -5.756) 26.710 4.586 ( 8.865 9.611 -16.906) 21.372 5.566 ( 3.900 12.003 0.928) 12.654 6.123 ( 2.811 5.612 8.266) 10.379 6.778 ( 2.537 -8.250 -1.509) 8.762 7.104 ( -0.229 -7.596 0.969) 7.661 11.393 ( -6.876 -1.212 -0.211) 6.985 11.487 ( 2.696 -4.129 -0.403) 4.948 12.752 ( -16.199 1.027 -0.441) 16.237 13.266 ( 1.346 -2.676 0.664) 3.068 14.096 ( -8.115 -10.246 4.048) 13.682 14.401 ( 7.860 -18.074 9.590) 21.918 ======================= Grid point 292 (66/192) ======================= q-point: ( 0.33 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.136 ( 4.446 8.311 -1.346) 9.521 3.271 ( -6.815 6.882 -3.781) 10.398 3.717 ( -3.232 -0.311 4.390) 5.460 4.339 ( -14.085 27.838 -13.210) 33.880 4.971 ( 13.800 18.305 -10.263) 25.117 5.718 ( 4.914 2.264 -1.876) 5.727 6.189 ( -1.911 4.357 4.407) 6.485 6.758 ( 4.435 -8.325 1.757) 9.595 6.993 ( -0.220 -11.828 6.975) 13.733 11.293 ( -4.347 1.804 -0.743) 4.765 11.511 ( 1.694 -0.904 -0.037) 1.921 12.516 ( -13.057 6.063 1.152) 14.442 13.249 ( -4.352 3.928 1.936) 6.174 13.890 ( 2.472 -17.954 1.071) 18.155 14.360 ( 9.865 -20.618 11.917) 25.777 ======================= Grid point 293 (67/192) ======================= q-point: ( 0.40 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.167 ( -7.510 5.431 -6.463) 11.299 3.307 ( 2.253 6.249 2.599) 7.133 3.670 ( -4.492 4.497 1.406) 6.510 4.316 ( -18.302 24.522 -14.729) 33.959 5.315 ( 0.135 17.569 -1.684) 17.650 5.808 ( 8.634 -4.577 -10.050) 14.018 6.144 ( -5.530 1.516 2.288) 6.174 6.702 ( -2.795 -8.446 8.764) 12.488 6.930 ( 7.691 -10.399 5.457) 14.038 11.263 ( -2.879 4.339 -1.112) 5.325 11.521 ( 0.585 -0.992 0.009) 1.152 12.452 ( -4.280 12.115 3.375) 13.284 13.192 ( -6.842 5.314 1.013) 8.722 13.845 ( 12.544 -16.907 0.032) 21.052 14.329 ( 10.798 -21.154 12.732) 26.948 ======================= Grid point 295 (68/192) ======================= q-point: (-0.53 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.060 ( -9.667 3.418 -6.742) 12.272 3.404 ( 1.779 4.918 1.923) 5.572 3.639 ( -4.876 5.705 2.349) 7.863 4.207 ( -20.992 22.846 -13.126) 33.688 5.246 ( -11.608 -7.065 -3.376) 14.002 5.903 ( -0.046 -4.477 -5.732) 7.273 6.096 ( -2.238 7.410 8.430) 11.445 6.568 ( 0.279 -6.486 1.624) 6.692 7.001 ( 7.473 -4.683 3.006) 9.318 11.283 ( 0.309 4.565 -1.124) 4.712 11.513 ( 0.076 -1.690 0.053) 1.693 12.599 ( 3.617 15.921 4.283) 16.879 13.143 ( -2.252 1.789 -1.422) 3.208 13.969 ( 14.911 -7.745 1.478) 16.868 14.312 ( 10.993 -19.908 11.962) 25.696 ======================= Grid point 296 (69/192) ======================= q-point: (-0.47 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.887 ( -12.875 1.624 -4.896) 13.869 3.431 ( -3.523 0.770 -4.478) 5.750 3.629 ( -4.741 8.285 7.315) 12.026 4.057 ( -18.485 17.900 -8.343) 27.050 4.873 ( -12.028 -20.184 -6.912) 24.492 5.700 ( -12.188 -8.853 0.964) 15.095 6.092 ( -6.149 3.798 13.764) 15.546 6.656 ( 8.371 4.163 -6.808) 11.566 7.078 ( 4.362 -0.824 -1.241) 4.610 11.378 ( 4.158 5.406 -0.836) 6.871 11.498 ( 2.717 -4.074 0.068) 4.897 12.848 ( 7.336 10.267 3.164) 13.009 13.162 ( 2.710 1.744 -2.647) 4.170 14.191 ( 12.865 2.266 3.632) 13.558 14.314 ( 10.236 -16.211 9.739) 21.504 ======================= Grid point 307 (70/192) ======================= q-point: ( 0.27 0.27 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.110 ( 6.633 7.543 -5.856) 11.627 3.411 ( -3.909 0.873 -3.841) 5.549 3.717 ( 2.487 -0.098 6.937) 7.370 4.684 ( 29.046 13.594 -12.961) 34.590 4.906 ( -11.103 23.678 -13.086) 29.243 5.775 ( -3.458 7.512 -1.368) 8.382 6.242 ( 4.616 5.491 14.706) 16.362 6.551 ( 1.982 -12.104 -4.766) 13.158 6.947 ( -5.176 -7.962 7.043) 11.823 11.346 ( -0.103 -1.251 -1.026) 1.621 11.484 ( 0.351 1.101 -0.094) 1.159 12.762 ( -6.662 -1.062 0.966) 6.815 13.194 ( 7.040 -2.507 1.174) 7.565 13.915 ( -16.527 -8.482 11.170) 21.676 14.042 ( 0.340 -14.865 3.789) 15.344 ======================= Grid point 308 (71/192) ======================= q-point: ( 0.33 0.27 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.261 ( 2.661 4.202 -5.996) 7.790 3.346 ( -3.320 1.136 -4.394) 5.623 3.747 ( -0.490 2.446 5.368) 5.920 4.917 ( -16.611 27.396 -15.352) 35.527 5.307 ( 23.618 12.423 -15.197) 30.710 5.705 ( -6.510 -4.998 -6.753) 10.628 6.290 ( -6.484 6.143 8.255) 12.162 6.560 ( 11.317 -8.819 6.591) 15.789 6.750 ( -4.123 -11.960 13.473) 18.482 11.354 ( -1.434 4.006 -1.168) 4.413 11.493 ( 0.793 -1.406 -0.469) 1.681 12.660 ( -6.557 7.094 1.439) 9.767 13.339 ( 5.889 4.792 4.688) 8.923 13.560 ( -8.385 -12.191 6.816) 16.291 13.942 ( 7.622 -19.313 6.440) 21.738 ======================= Grid point 309 (72/192) ======================= q-point: (-0.60 0.27 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.231 ( -6.489 2.043 -7.695) 10.271 3.382 ( 3.043 0.769 -2.606) 4.080 3.741 ( -2.807 2.114 5.212) 6.286 4.859 ( -21.130 26.223 -15.799) 37.198 5.381 ( -14.498 -14.006 -11.723) 23.319 5.766 ( 13.284 0.086 -12.714) 18.388 6.253 ( -4.666 11.224 11.671) 16.851 6.502 ( -2.921 -10.514 9.088) 14.201 6.773 ( 12.517 -4.339 10.752) 17.062 11.351 ( -3.073 3.381 -1.283) 4.746 11.495 ( 0.904 -1.385 -0.425) 1.707 12.692 ( 0.208 8.285 2.252) 8.588 13.249 ( -9.283 -0.115 3.168) 9.809 13.647 ( 16.213 0.388 8.467) 18.295 13.915 ( 10.782 -17.256 5.563) 21.094 ======================= Grid point 323 (73/192) ======================= q-point: ( 0.33 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 308 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.329 ( -1.262 -2.525 -6.051) 6.677 3.329 ( 1.262 2.525 -6.051) 6.677 3.779 ( -0.000 -0.000 5.461) 5.461 5.371 ( -0.000 -0.000 -8.218) 8.218 5.459 ( -4.836 -9.672 -20.192) 22.906 5.459 ( 4.836 9.672 -20.192) 22.906 6.425 ( 0.000 0.000 6.871) 6.871 6.513 ( -4.028 -8.055 16.937) 19.182 6.513 ( 4.028 8.055 16.937) 19.182 11.440 ( -1.710 -3.420 -1.064) 3.969 11.440 ( 1.710 3.420 -1.064) 3.969 12.742 ( -0.000 -0.000 0.150) 0.150 13.435 ( -2.715 -5.430 12.037) 13.482 13.435 ( 2.715 5.430 12.037) 13.482 13.676 ( 0.000 -0.000 -3.362) 3.362 ======================= Grid point 482 (74/192) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( -0.000 0.000 21.173) 21.173 0.897 ( 0.000 -0.000 21.173) 21.173 2.343 ( -0.000 0.000 54.801) 54.801 2.549 ( 0.000 0.000 -13.032) 13.032 2.549 ( 0.000 -0.000 -13.032) 13.032 5.557 ( 0.000 0.000 4.988) 4.988 5.557 ( 0.000 -0.000 4.988) 4.988 5.725 ( 0.000 -0.000 -13.626) 13.626 9.069 ( 0.000 0.000 -12.718) 12.718 11.903 ( -0.000 0.000 8.205) 8.205 13.288 ( 0.000 -0.000 1.592) 1.592 13.288 ( 0.000 -0.000 1.592) 1.592 13.704 ( -0.000 0.000 0.223) 0.223 13.704 ( 0.000 -0.000 0.223) 0.223 14.937 ( 0.000 0.000 -0.138) 0.138 ======================= Grid point 483 (75/192) ======================= q-point: ( 0.07 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( 16.586 9.576 18.882) 26.894 1.348 ( 28.520 16.466 14.656) 36.046 2.445 ( 10.792 6.231 48.090) 49.679 2.448 ( -2.192 -1.266 -13.424) 13.660 2.893 ( 20.488 11.829 -10.444) 25.860 5.453 ( -6.767 -3.907 -0.504) 7.831 5.596 ( 1.608 0.928 4.076) 4.479 5.897 ( 12.482 7.207 -11.817) 18.638 8.604 ( -30.768 -17.764 2.593) 35.622 11.849 ( -4.309 -2.488 7.393) 8.911 13.237 ( -3.259 -1.882 1.339) 3.995 13.534 ( 4.976 2.873 -1.788) 6.018 13.692 ( 7.820 4.515 -4.142) 9.935 13.708 ( -1.189 -0.686 0.233) 1.392 14.872 ( -3.173 -1.832 2.056) 4.201 ======================= Grid point 484 (76/192) ======================= q-point: ( 0.13 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( 20.571 11.877 14.681) 27.924 1.900 ( 16.883 9.748 20.423) 28.234 2.438 ( 1.115 0.644 -11.778) 11.849 2.930 ( 29.237 16.880 26.959) 43.203 3.435 ( 24.107 13.918 -7.478) 28.824 5.241 ( -11.118 -6.419 -1.289) 12.903 5.639 ( 2.187 1.263 2.050) 3.253 6.227 ( 14.291 8.251 -13.865) 21.553 7.932 ( -23.565 -13.605 8.988) 28.656 11.717 ( -6.378 -3.682 5.117) 8.968 13.133 ( -5.552 -3.205 0.824) 6.464 13.341 ( -15.093 -8.714 0.168) 17.428 13.644 ( -4.286 -2.474 0.122) 4.950 14.014 ( 11.987 6.921 -6.181) 15.159 14.878 ( 4.204 2.427 3.837) 6.188 ======================= Grid point 485 (77/192) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.049 ( 17.442 10.070 10.446) 22.688 2.239 ( 13.801 7.968 18.211) 24.199 2.495 ( 3.864 2.231 -6.799) 8.132 3.649 ( 27.306 15.765 4.876) 31.905 3.997 ( 23.884 13.789 1.217) 27.606 4.941 ( -13.709 -7.915 1.166) 15.873 5.704 ( 3.391 1.958 -0.499) 3.948 6.539 ( 11.688 6.748 -12.728) 18.552 7.511 ( -12.469 -7.199 4.008) 14.946 11.566 ( -6.168 -3.561 2.529) 7.558 12.896 ( -21.388 -12.349 0.465) 24.701 12.971 ( -8.227 -4.750 0.291) 9.504 13.509 ( -7.053 -4.072 -0.113) 8.145 14.233 ( 7.161 4.135 -3.154) 8.850 15.037 ( 8.115 4.685 6.148) 11.207 ======================= Grid point 486 (78/192) ======================= q-point: ( 0.27 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.335 ( 5.791 3.343 -0.824) 6.737 2.594 ( 16.454 9.500 8.218) 20.701 2.664 ( 11.045 6.377 7.474) 14.782 4.044 ( 5.020 2.898 -17.972) 18.884 4.507 ( 5.406 3.121 17.689) 18.758 4.738 ( 10.956 6.325 2.655) 12.926 5.797 ( 4.320 2.494 -2.897) 5.769 6.766 ( 7.346 4.241 -7.029) 11.016 7.327 ( -3.511 -2.027 -3.301) 5.227 11.434 ( -5.046 -2.913 0.712) 5.870 12.385 ( -20.882 -12.056 0.870) 24.129 12.746 ( -10.721 -6.190 0.305) 12.383 13.323 ( -8.338 -4.814 -0.791) 9.660 14.367 ( 4.249 2.453 -1.946) 5.278 15.224 ( 7.369 4.255 9.705) 12.907 ======================= Grid point 487 (79/192) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.382 ( -0.446 -0.257 -3.721) 3.756 2.946 ( 11.458 6.616 14.431) 19.578 2.994 ( 16.126 9.310 -4.471) 19.150 3.941 ( -9.313 -5.377 -14.823) 18.313 4.427 ( -3.757 -2.169 9.586) 10.522 5.251 ( 21.572 12.455 6.335) 25.702 5.898 ( 3.949 2.280 -4.688) 6.540 6.887 ( 3.282 1.895 -1.944) 4.259 7.316 ( 1.620 0.935 -6.717) 6.973 11.319 ( -4.913 -2.836 -0.081) 5.673 11.954 ( -14.869 -8.585 1.051) 17.201 12.479 ( -11.423 -6.595 1.193) 13.244 13.131 ( -7.624 -4.402 -2.099) 9.050 14.437 ( 1.791 1.034 -1.775) 2.726 15.373 ( 5.117 2.954 13.315) 14.567 ======================= Grid point 488 (80/192) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.346 ( -2.272 -1.312 -2.086) 3.352 3.182 ( 8.504 4.910 16.744) 19.411 3.210 ( -1.130 -0.653 -24.860) 24.895 3.846 ( 3.816 2.203 9.056) 10.071 4.359 ( -0.132 -0.076 -3.066) 3.070 5.668 ( 13.413 7.744 5.091) 16.303 5.970 ( 1.938 1.119 -5.832) 6.247 6.938 ( 1.239 0.716 -2.242) 2.660 7.352 ( 0.559 0.323 -3.381) 3.442 11.197 ( -5.089 -2.938 -0.344) 5.886 11.700 ( -6.789 -3.920 1.051) 7.910 12.233 ( -8.860 -5.115 2.470) 10.525 12.977 ( -5.210 -3.008 -3.560) 6.991 14.459 ( 0.310 0.179 -2.089) 2.119 15.464 ( 2.539 1.466 16.332) 16.593 ======================= Grid point 489 (81/192) ======================= q-point: ( 0.47 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.291 ( -2.084 -1.203 -0.600) 2.480 3.048 ( -9.058 -5.230 -27.060) 29.011 3.351 ( 5.930 3.424 17.907) 19.171 3.907 ( -1.702 -0.983 10.582) 10.763 4.565 ( 17.503 10.105 -6.561) 21.249 5.882 ( 4.871 2.812 3.250) 6.496 5.980 ( -1.177 -0.680 -6.590) 6.729 6.945 ( -0.828 -0.478 -2.836) 2.993 7.318 ( -3.647 -2.105 -0.110) 4.212 11.106 ( -2.145 -1.238 -0.536) 2.534 11.608 ( -1.542 -0.890 1.139) 2.114 12.085 ( -3.241 -1.871 3.344) 5.019 12.893 ( -1.742 -1.006 -4.480) 4.911 14.462 ( 0.109 0.063 -2.669) 2.672 15.493 ( -0.001 -0.001 18.329) 18.329 ======================= Grid point 490 (82/192) ======================= q-point: (-0.47 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.254 ( -1.007 -0.581 0.078) 1.165 2.847 ( -7.724 -4.459 -23.202) 24.857 3.467 ( 3.930 2.269 17.717) 18.289 3.828 ( -3.717 -2.146 3.751) 5.700 5.053 ( 21.722 12.541 -1.768) 25.144 5.914 ( -4.352 -2.513 -7.165) 8.752 5.916 ( -1.549 -0.894 0.441) 1.842 6.884 ( -4.773 -2.756 0.056) 5.512 7.183 ( -7.424 -4.286 -2.215) 8.854 11.107 ( 2.236 1.291 -0.613) 2.654 11.616 ( 2.276 1.314 1.328) 2.945 12.090 ( 3.612 2.085 3.342) 5.345 12.896 ( 1.883 1.087 -4.479) 4.979 14.469 ( 0.502 0.290 -3.370) 3.419 15.464 ( -2.484 -1.434 19.003) 19.218 ======================= Grid point 491 (83/192) ======================= q-point: (-0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.234 ( -1.130 -0.652 0.352) 1.351 2.678 ( -6.913 -3.991 -16.824) 18.622 3.535 ( 1.694 0.978 15.658) 15.779 3.756 ( -2.347 -1.355 -0.961) 2.875 5.513 ( 14.338 8.278 11.170) 19.972 5.784 ( -6.402 -3.696 -7.356) 10.429 5.828 ( -4.822 -2.784 -7.257) 9.147 6.715 ( -8.541 -4.931 4.286) 10.753 7.003 ( -7.081 -4.088 -10.314) 13.162 11.197 ( 4.790 2.765 -0.509) 5.554 11.732 ( 8.149 4.705 1.501) 9.529 12.247 ( 9.370 5.410 2.508) 11.106 12.976 ( 4.740 2.736 -3.599) 6.550 14.481 ( 0.354 0.204 -4.118) 4.138 15.376 ( -5.044 -2.912 18.304) 19.208 ======================= Grid point 492 (84/192) ======================= q-point: (-0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.181 ( -3.734 -2.156 1.002) 4.426 2.510 ( -7.434 -4.292 -6.769) 10.932 3.538 ( -1.680 -0.970 11.403) 11.567 3.708 ( -2.204 -1.272 -5.267) 5.849 5.438 ( -18.055 -10.424 12.180) 24.145 5.629 ( -6.274 -3.622 -6.484) 9.722 5.823 ( -1.408 -0.813 6.877) 7.067 6.629 ( 4.381 2.529 -7.542) 9.081 6.862 ( -4.460 -2.575 -12.072) 13.125 11.311 ( 4.713 2.721 -0.159) 5.444 12.023 ( 16.529 9.543 1.484) 19.144 12.509 ( 12.307 7.106 1.317) 14.272 13.109 ( 6.265 3.617 -2.225) 7.569 14.476 ( -0.973 -0.562 -4.983) 5.108 15.225 ( -7.685 -4.437 16.502) 18.737 ======================= Grid point 493 (85/192) ======================= q-point: (-0.27 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.042 ( -8.267 -4.773 2.477) 9.862 2.326 ( -8.058 -4.652 6.015) 11.080 3.446 ( -6.143 -3.547 5.272) 8.838 3.614 ( -6.588 -3.803 -8.152) 11.150 4.824 ( -32.651 -18.851 12.407) 39.691 5.506 ( -3.816 -2.203 -3.997) 5.948 5.690 ( -6.835 -3.946 10.187) 12.887 6.671 ( -5.336 -3.081 -19.304) 20.264 6.980 ( 15.547 8.976 -1.552) 18.020 11.425 ( 5.136 2.965 0.738) 5.976 12.494 ( 22.633 13.067 1.140) 26.159 12.802 ( 11.901 6.871 0.439) 13.749 13.262 ( 6.519 3.764 -0.927) 7.584 14.426 ( -3.444 -1.989 -6.234) 7.395 15.017 ( -9.713 -5.608 14.146) 18.053 ======================= Grid point 494 (86/192) ======================= q-point: (-0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.788 ( -13.164 -7.600 4.920) 15.976 2.132 ( -8.427 -4.865 18.485) 20.890 3.253 ( -9.945 -5.742 -1.307) 11.558 3.372 ( -13.908 -8.030 -8.954) 18.387 3.953 ( -39.897 -23.035 16.236) 48.846 5.455 ( -0.619 -0.358 -0.538) 0.895 5.572 ( -2.772 -1.600 3.986) 5.112 6.487 ( -9.918 -5.726 -17.383) 20.816 7.406 ( 19.895 11.486 3.176) 23.191 11.560 ( 6.333 3.657 2.583) 7.756 13.044 ( 22.708 13.111 0.382) 26.224 13.050 ( 8.858 5.114 0.405) 10.237 13.411 ( 6.034 3.484 -0.227) 6.971 14.299 ( -7.874 -4.546 -8.212) 12.252 14.794 ( -8.085 -4.668 11.834) 15.073 ======================= Grid point 495 (87/192) ======================= q-point: (-0.13 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( -16.256 -9.385 8.800) 20.731 1.901 ( -12.878 -7.435 24.111) 28.328 2.985 ( -21.212 -12.247 -11.350) 26.995 2.997 ( -11.267 -6.505 -6.817) 14.688 3.026 ( -32.266 -18.629 27.597) 46.365 5.468 ( 1.454 0.839 2.547) 3.050 5.550 ( 0.339 0.195 -0.986) 1.061 6.208 ( -13.475 -7.780 -14.978) 21.597 7.933 ( 25.431 14.683 7.727) 30.365 11.716 ( 6.512 3.760 5.147) 9.112 13.212 ( 4.861 2.807 1.040) 5.709 13.493 ( 13.645 7.878 -0.544) 15.766 13.543 ( 5.064 2.924 -0.091) 5.848 14.026 ( -15.323 -8.847 -9.447) 20.058 14.703 ( 1.439 0.831 8.446) 8.608 ======================= Grid point 496 (88/192) ======================= q-point: (-0.07 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( -13.504 -7.796 15.118) 21.718 1.397 ( -29.317 -16.926 18.118) 38.395 2.430 ( -11.107 -6.413 40.258) 42.251 2.639 ( -11.633 -6.716 -5.374) 14.468 2.743 ( -9.832 -5.676 -10.759) 15.641 5.511 ( 2.025 1.169 4.478) 5.052 5.564 ( 0.454 0.262 -1.505) 1.593 5.890 ( -12.023 -6.942 -11.393) 17.960 8.611 ( 30.171 17.419 2.053) 34.899 11.848 ( 4.330 2.500 7.392) 8.924 13.285 ( 1.469 0.848 1.526) 2.281 13.553 ( -15.592 -9.002 -5.555) 18.841 13.645 ( 3.497 2.019 0.049) 4.039 13.717 ( -1.079 -0.623 -1.263) 1.774 14.834 ( 7.393 4.268 3.244) 9.132 ======================= Grid point 498 (89/192) ======================= q-point: ( 0.07 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.423 ( 17.017 18.029 12.459) 27.746 1.786 ( 9.167 18.524 20.915) 29.404 2.569 ( -7.669 14.170 -9.546) 18.728 2.798 ( 11.649 27.618 31.089) 43.185 3.170 ( 21.761 14.988 -8.752) 27.835 5.356 ( -9.635 -5.261 -0.577) 10.993 5.631 ( 3.155 2.335 2.249) 4.524 6.124 ( 8.631 13.570 -14.119) 21.401 8.096 ( -15.987 -26.912 8.436) 32.420 11.757 ( -3.466 -6.100 5.823) 9.117 13.177 ( -7.061 -6.096 1.486) 9.446 13.510 ( -8.471 -4.637 -0.830) 9.693 13.628 ( 0.301 -5.378 -0.822) 5.449 13.947 ( 9.500 15.795 -7.036) 19.729 14.778 ( 3.621 -5.563 5.256) 8.467 ======================= Grid point 499 (90/192) ======================= q-point: ( 0.13 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.927 ( 15.608 19.160 12.654) 27.764 2.097 ( 12.598 9.859 19.080) 24.899 2.586 ( -5.743 13.566 -10.509) 18.096 3.403 ( 20.991 24.796 12.681) 34.875 3.738 ( 23.186 17.250 -0.544) 28.904 5.088 ( -12.652 -7.804 -0.632) 14.879 5.709 ( 1.534 5.225 1.817) 5.741 6.423 ( 10.505 10.223 -14.874) 20.883 7.617 ( -12.204 -16.133 6.120) 21.135 11.621 ( -4.771 -5.341 3.414) 7.934 12.893 ( -10.655 -18.738 0.949) 21.577 13.282 ( -14.123 0.661 -0.708) 14.156 13.551 ( -2.449 -5.740 -0.653) 6.275 14.204 ( 4.207 10.505 -3.446) 11.830 14.865 ( 10.442 -3.157 5.893) 12.399 ======================= Grid point 500 (91/192) ======================= q-point: ( 0.20 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.292 ( 11.361 9.718 12.613) 19.560 2.501 ( 9.921 20.704 6.610) 23.891 2.650 ( 0.566 12.165 -4.079) 12.843 3.905 ( 14.869 7.233 -9.472) 19.055 4.329 ( 20.425 17.190 13.704) 30.007 4.787 ( -10.494 -4.707 1.021) 11.547 5.797 ( 1.515 6.690 -0.238) 6.864 6.683 ( 8.339 7.053 -10.925) 15.448 7.339 ( -4.488 -9.460 -0.260) 10.474 11.492 ( -4.621 -3.262 1.321) 5.809 12.459 ( -12.537 -23.174 0.456) 26.352 13.023 ( -17.328 2.690 -0.059) 17.535 13.425 ( -6.219 -3.643 -0.760) 7.247 14.333 ( 2.081 4.786 -1.151) 5.344 15.041 ( 12.561 -4.055 8.157) 15.516 ======================= Grid point 501 (92/192) ======================= q-point: ( 0.27 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.536 ( -1.269 13.874 0.088) 13.932 2.702 ( 8.279 7.096 1.972) 11.081 2.992 ( 10.606 20.201 5.704) 23.518 4.033 ( -3.517 -2.481 -20.502) 20.949 4.432 ( -2.597 -6.831 15.355) 17.005 5.026 ( 19.300 17.219 6.407) 26.646 5.895 ( 1.623 6.711 -2.409) 7.312 6.846 ( 4.056 3.258 -3.725) 6.399 7.258 ( 2.839 -4.502 -6.358) 8.292 11.388 ( -4.826 -1.309 0.195) 5.005 12.027 ( -10.508 -19.057 0.477) 21.767 12.725 ( -17.947 0.902 0.791) 17.987 13.264 ( -9.062 -0.928 -1.413) 9.218 14.388 ( 2.141 -0.913 -0.741) 2.443 15.205 ( 11.511 -6.028 11.533) 17.374 ======================= Grid point 502 (93/192) ======================= q-point: ( 0.33 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.558 ( -10.732 15.943 -2.974) 19.447 2.981 ( 14.488 2.559 5.428) 15.682 3.288 ( 0.276 11.995 -8.464) 14.683 3.889 ( -4.934 1.756 -0.941) 5.321 4.367 ( -0.147 -2.095 1.422) 2.536 5.491 ( 15.950 10.348 5.704) 19.850 5.982 ( 0.679 5.662 -3.615) 6.752 6.911 ( 2.082 0.053 -1.754) 2.723 7.300 ( 4.166 -2.336 -4.949) 6.878 11.279 ( -6.250 -1.089 -0.224) 6.348 11.732 ( -5.105 -10.815 0.633) 11.977 12.428 ( -15.484 0.129 2.037) 15.618 13.099 ( -9.219 1.005 -2.571) 9.623 14.397 ( 2.662 -5.264 -1.065) 5.994 15.320 ( 9.513 -8.073 14.783) 19.344 ======================= Grid point 503 (94/192) ======================= q-point: ( 0.40 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.518 ( -12.064 16.688 -1.282) 20.632 3.163 ( -4.971 -0.962 -24.448) 24.966 3.273 ( 3.971 3.052 12.500) 13.466 3.926 ( -0.178 2.651 12.369) 12.652 4.460 ( 8.109 11.729 -8.014) 16.357 5.780 ( 8.884 2.747 2.298) 9.578 6.026 ( -1.527 4.266 -2.983) 5.425 6.934 ( 1.165 -1.185 -2.731) 3.197 7.317 ( 0.532 -3.610 -0.270) 3.659 11.162 ( -5.111 -0.518 -0.501) 5.161 11.610 ( -1.190 -3.921 0.897) 4.195 12.208 ( -9.965 2.205 3.245) 10.709 12.972 ( -6.583 2.241 -3.689) 7.872 14.385 ( 3.659 -7.465 -1.682) 8.482 15.377 ( 7.265 -9.815 17.276) 21.156 ======================= Grid point 504 (95/192) ======================= q-point: ( 0.47 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.482 ( -11.926 17.981 -0.158) 21.577 2.968 ( -10.365 -1.679 -25.078) 27.188 3.429 ( 5.418 4.542 16.824) 18.249 3.877 ( -4.129 -1.615 5.708) 7.228 4.848 ( 16.429 15.846 -6.476) 23.726 5.866 ( 1.955 -3.727 -4.030) 5.827 6.016 ( -3.966 3.481 0.595) 5.311 6.916 ( -1.729 -2.302 -1.435) 3.217 7.237 ( -4.076 -5.535 0.870) 6.929 11.111 ( -1.024 1.706 -0.672) 2.100 11.584 ( 0.943 -1.351 1.119) 1.992 12.138 ( -2.955 7.060 3.809) 8.549 12.920 ( -2.384 3.379 -4.176) 5.877 14.382 ( 4.829 -7.624 -2.383) 9.334 15.377 ( 4.909 -11.137 18.589) 22.219 ======================= Grid point 506 (96/192) ======================= q-point: (-0.47 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.460 ( -11.693 18.128 0.309) 21.574 2.787 ( -9.116 -0.415 -20.680) 22.604 3.543 ( 1.918 5.041 16.231) 17.104 3.788 ( -3.506 -1.613 0.884) 3.959 5.262 ( 15.107 4.050 -2.172) 15.790 5.826 ( -0.183 -2.952 -10.383) 10.797 5.956 ( -6.856 4.089 4.203) 9.022 6.803 ( -7.049 -5.354 4.044) 9.732 7.083 ( -6.355 -4.703 -5.479) 9.619 11.160 ( 3.026 3.690 -0.611) 4.811 11.619 ( 4.926 -1.175 1.137) 5.190 12.245 ( 3.148 12.941 3.422) 13.751 12.956 ( 1.641 4.594 -3.758) 6.158 14.400 ( 5.194 -6.463 -3.021) 8.825 15.323 ( 2.341 -12.036 18.514) 22.206 ======================= Grid point 507 (97/192) ======================= q-point: (-0.40 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.423 ( -12.744 16.031 0.993) 20.504 2.624 ( -9.448 0.117 -13.383) 16.383 3.591 ( -1.892 3.461 12.426) 13.037 3.729 ( -1.942 -0.371 -2.419) 3.125 5.335 ( 3.243 -19.094 1.409) 19.418 5.734 ( -9.616 -6.391 -3.621) 12.101 5.982 ( -2.102 14.898 5.135) 15.898 6.619 ( -3.506 -3.524 0.439) 4.990 6.937 ( -6.249 -2.110 -11.771) 13.493 11.270 ( 4.015 4.325 -0.353) 5.911 11.761 ( 13.637 -1.586 0.958) 13.763 12.495 ( 6.692 17.577 2.287) 18.946 13.063 ( 4.300 5.451 -2.649) 7.431 14.426 ( 3.862 -4.620 -3.579) 7.005 15.213 ( -0.593 -12.486 17.168) 21.236 ======================= Grid point 508 (98/192) ======================= q-point: (-0.33 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.321 ( -15.724 12.713 2.614) 20.389 2.447 ( -10.348 -0.481 -2.704) 10.706 3.526 ( -6.417 -2.729 4.779) 8.453 3.696 ( -3.694 2.111 -4.075) 5.891 5.068 ( -11.657 -21.745 7.741) 25.859 5.418 ( -9.769 -13.520 -1.376) 16.736 5.946 ( -12.189 6.353 10.872) 17.525 6.722 ( 4.072 5.749 -16.306) 17.763 6.841 ( 2.487 1.044 -5.560) 6.179 11.377 ( 3.719 3.448 0.170) 5.075 12.079 ( 23.709 -2.007 0.692) 23.804 12.814 ( 7.366 19.168 0.912) 20.555 13.208 ( 5.418 5.490 -1.382) 7.836 14.433 ( 0.651 -2.196 -4.234) 4.814 15.048 ( -3.701 -12.168 14.995) 19.662 ======================= Grid point 509 (99/192) ======================= q-point: (-0.27 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.117 ( -20.568 9.893 4.133) 23.194 2.254 ( -9.892 -1.876 10.635) 14.645 3.298 ( -10.322 -12.516 -2.949) 16.489 3.608 ( -10.491 4.014 -4.993) 12.293 4.436 ( -34.582 -16.735 14.559) 41.084 5.243 ( 5.654 -15.228 -1.513) 16.314 5.793 ( -10.755 5.476 6.415) 13.668 6.623 ( -9.479 -1.386 -18.092) 20.471 7.160 ( 18.182 7.961 0.130) 19.849 11.485 ( 5.297 2.567 1.355) 6.040 12.522 ( 28.173 -3.659 0.564) 28.415 13.123 ( 6.590 16.082 -0.279) 17.382 13.359 ( 5.597 4.744 -0.554) 7.358 14.393 ( -4.571 0.251 -5.435) 7.105 14.849 ( -5.434 -9.318 12.686) 16.652 ======================= Grid point 510 (100/192) ======================= q-point: (-0.20 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.800 ( -24.315 6.739 7.051) 26.198 2.057 ( -10.590 -1.962 21.411) 23.967 2.933 ( -11.001 -19.619 -8.905) 24.191 3.382 ( -20.661 1.314 1.031) 20.728 3.619 ( -39.630 -5.239 12.953) 42.021 5.260 ( 9.888 -10.125 -0.624) 14.166 5.689 ( -6.752 4.356 3.213) 8.654 6.401 ( -13.425 -2.054 -16.722) 21.542 7.589 ( 22.840 5.515 5.504) 24.132 11.618 ( 7.098 1.681 3.441) 8.065 12.942 ( 22.247 -4.579 1.040) 22.737 13.363 ( 7.525 6.142 -1.178) 9.784 13.501 ( 5.551 3.756 -0.505) 6.722 14.242 ( -12.701 -1.130 -6.551) 14.335 14.723 ( -2.160 0.546 9.549) 9.806 ======================= Grid point 515 (101/192) ======================= q-point: ( 0.13 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.218 ( 7.194 9.477 14.407) 18.685 2.385 ( 22.594 17.087 5.266) 28.813 2.959 ( -9.742 21.259 -7.904) 24.684 3.733 ( 12.867 7.809 -5.412) 15.994 4.233 ( 14.126 28.011 15.806) 35.128 4.968 ( -14.060 -2.007 -1.567) 14.289 5.839 ( 3.310 7.335 3.992) 8.983 6.625 ( 7.212 9.177 -15.299) 19.243 7.287 ( -4.296 -16.179 1.005) 16.770 11.516 ( -2.406 -4.598 1.606) 5.433 12.460 ( -14.768 -22.359 0.386) 26.799 13.271 ( -6.905 -2.615 -0.486) 7.400 13.421 ( -0.530 -6.933 -1.739) 7.167 14.400 ( 0.537 7.482 -1.227) 7.601 14.785 ( 6.729 -3.370 9.338) 11.993 ======================= Grid point 516 (102/192) ======================= q-point: ( 0.20 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.454 ( 10.334 7.363 6.744) 14.370 2.927 ( 10.275 14.636 0.055) 17.883 3.033 ( -2.079 27.352 -2.622) 27.556 3.975 ( 8.536 1.408 -14.846) 17.182 4.439 ( -7.199 -5.150 14.143) 16.685 4.975 ( 7.881 20.944 4.435) 22.813 5.959 ( 1.005 8.880 2.314) 9.231 6.814 ( 4.502 5.321 -7.492) 10.233 7.128 ( 2.772 -10.959 -5.384) 12.521 11.444 ( -2.448 -1.292 0.461) 2.807 12.003 ( -11.080 -20.661 -0.057) 23.445 13.048 ( -15.818 -0.179 0.125) 15.820 13.351 ( -1.596 -4.285 -1.974) 4.980 14.411 ( -4.526 2.663 1.979) 5.611 14.889 ( 12.207 -10.223 10.229) 18.925 ======================= Grid point 517 (103/192) ======================= q-point: ( 0.27 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.726 ( 11.661 6.036 0.681) 13.148 2.994 ( -8.880 16.700 -2.654) 19.100 3.442 ( 4.273 24.170 -2.982) 24.726 4.005 ( -6.662 0.378 -12.875) 14.501 4.289 ( 3.802 -5.810 7.876) 10.500 5.364 ( 11.635 15.043 6.236) 20.014 6.056 ( -0.370 8.910 0.823) 8.955 6.871 ( 1.416 -1.915 -1.612) 2.876 7.161 ( 7.456 -4.162 -6.413) 10.680 11.383 ( -5.111 0.702 0.011) 5.159 11.679 ( -4.243 -14.183 -0.109) 14.804 12.742 ( -18.083 0.834 1.277) 18.147 13.264 ( -5.854 0.132 -2.158) 6.240 14.324 ( -3.079 -5.043 2.199) 6.305 14.990 ( 13.262 -14.557 12.828) 23.503 ======================= Grid point 518 (104/192) ======================= q-point: ( 0.33 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.889 ( -5.230 10.821 -6.268) 13.555 3.093 ( 6.982 9.585 3.940) 12.495 3.494 ( -16.994 12.175 -16.095) 26.383 3.964 ( 0.043 2.755 11.302) 11.633 4.441 ( 9.506 10.784 -9.029) 16.976 5.653 ( 8.832 4.995 2.289) 10.402 6.121 ( -2.223 7.911 1.538) 8.360 6.877 ( 2.813 -3.475 -2.136) 4.955 7.231 ( 4.251 -4.171 0.027) 5.956 11.268 ( -6.865 -0.208 -0.475) 6.885 11.567 ( 0.896 -4.944 0.411) 5.041 12.462 ( -14.867 3.261 2.840) 15.483 13.153 ( -8.600 3.809 -2.551) 9.746 14.223 ( 1.653 -11.410 1.212) 11.593 15.055 ( 12.454 -17.335 15.482) 26.369 ======================= Grid point 519 (105/192) ======================= q-point: ( 0.40 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.858 ( -8.937 9.975 -8.166) 15.686 3.272 ( -16.182 16.603 -17.978) 29.338 3.347 ( 6.419 3.719 12.604) 14.625 3.949 ( -4.185 1.431 5.566) 7.110 4.791 ( 11.198 18.074 -11.038) 23.956 5.770 ( 4.021 -3.887 -3.963) 6.854 6.137 ( -4.190 6.410 4.856) 9.067 6.892 ( 1.829 -2.710 -1.370) 3.545 7.212 ( -0.226 -6.422 4.168) 7.659 11.177 ( -3.996 1.997 -0.788) 4.537 11.555 ( 0.826 -1.698 0.824) 2.060 12.315 ( -7.710 8.252 4.141) 12.029 13.055 ( -7.389 5.578 -2.937) 9.713 14.164 ( 6.415 -13.516 0.062) 14.962 15.077 ( 10.962 -19.017 17.292) 27.943 ======================= Grid point 520 (106/192) ======================= q-point: (-0.53 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.786 ( -7.890 5.116 -11.445) 14.813 3.137 ( -18.705 21.951 -9.807) 30.462 3.526 ( 5.936 4.470 11.735) 13.890 3.868 ( -6.000 1.838 1.991) 6.583 5.121 ( 7.600 7.817 -11.265) 15.677 5.759 ( 2.761 -5.677 -10.142) 11.947 6.115 ( -5.227 6.693 8.850) 12.265 6.849 ( -3.760 -4.605 3.651) 6.977 7.113 ( -2.798 -5.796 0.931) 6.503 11.171 ( -0.069 3.984 -0.793) 4.063 11.554 ( 1.132 -1.572 0.869) 2.123 12.363 ( -0.197 14.304 4.333) 14.948 13.019 ( -3.043 5.804 -2.941) 7.183 14.176 ( 9.186 -11.275 -0.659) 14.558 15.056 ( 9.040 -19.721 17.828) 28.079 ======================= Grid point 521 (107/192) ======================= q-point: (-0.47 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.686 ( -7.538 2.051 -11.071) 13.550 3.041 ( -19.600 24.120 -5.988) 31.651 3.623 ( 0.885 1.276 6.784) 6.960 3.808 ( -3.975 5.370 4.043) 7.809 5.118 ( -1.139 -16.783 -8.212) 18.719 5.774 ( -0.663 -3.376 -10.219) 10.782 6.151 ( -0.700 13.940 10.180) 17.275 6.664 ( -7.524 -7.794 6.294) 12.529 7.017 ( -4.183 -1.430 -6.656) 7.991 11.253 ( 3.520 5.222 -0.535) 6.320 11.575 ( 4.512 -2.988 0.564) 5.441 12.580 ( 4.981 18.312 3.160) 19.238 13.063 ( 1.603 4.850 -2.423) 5.654 14.252 ( 9.067 -6.024 -0.751) 10.911 14.994 ( 6.620 -19.340 17.022) 26.601 ======================= Grid point 522 (108/192) ======================= q-point: (-0.40 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.557 ( -8.692 0.832 -5.077) 10.100 2.912 ( -21.788 21.371 -3.363) 30.705 3.581 ( -4.002 -3.867 -0.321) 5.575 3.823 ( -4.113 8.728 3.870) 10.395 4.866 ( 0.156 -25.501 -3.631) 25.759 5.571 ( -14.539 -8.945 0.397) 17.075 6.191 ( -9.967 3.316 13.526) 17.125 6.638 ( 9.168 6.640 -5.787) 12.713 6.920 ( -6.560 0.517 -10.911) 12.741 11.366 ( 2.397 4.723 -0.082) 5.297 11.700 ( 14.887 -3.777 0.081) 15.359 12.878 ( 6.940 17.585 1.337) 18.953 13.162 ( 4.822 2.659 -1.842) 5.806 14.362 ( 6.027 0.675 -0.522) 6.088 14.897 ( 3.634 -17.226 15.229) 23.278 ======================= Grid point 523 (109/192) ======================= q-point: (-0.33 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.397 ( -10.041 0.638 4.615) 11.069 2.697 ( -24.482 16.564 -0.025) 29.559 3.366 ( -11.517 -12.654 -3.330) 17.431 3.815 ( -6.461 8.005 -4.406) 11.191 4.648 ( -2.779 -17.017 8.411) 19.184 5.147 ( -16.464 -11.951 1.777) 20.422 6.007 ( -10.289 -0.296 7.883) 12.965 6.792 ( -8.970 1.297 -14.304) 16.934 6.951 ( 14.210 8.665 -3.500) 17.007 11.437 ( 2.558 2.022 0.455) 3.292 12.021 ( 23.996 -2.469 0.012) 24.122 13.145 ( 6.360 9.389 0.152) 11.342 13.281 ( 6.439 1.401 -1.930) 6.867 14.455 ( 0.382 4.002 -0.954) 4.132 14.789 ( 0.928 -9.645 13.160) 16.342 ======================= Grid point 531 (110/192) ======================= q-point: ( 0.20 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.602 ( 8.701 6.960 -2.393) 11.397 3.190 ( 7.276 10.742 -2.305) 13.177 3.525 ( 10.064 17.774 -1.567) 20.485 4.015 ( 10.783 1.806 -6.909) 12.933 4.368 ( -20.966 3.065 1.640) 21.252 5.406 ( 3.822 18.782 4.322) 19.648 6.158 ( 0.995 10.688 7.099) 12.869 6.801 ( 0.898 -10.252 -1.543) 10.406 6.985 ( 8.362 0.697 -9.890) 12.970 11.435 ( 0.932 -0.037 0.225) 0.959 11.640 ( -9.141 -14.143 -0.469) 16.847 13.020 ( -11.133 -2.716 0.867) 11.492 13.231 ( 4.225 -7.229 -2.850) 8.845 14.427 ( -5.682 -2.410 3.466) 7.079 14.665 ( 0.521 -9.599 13.143) 16.284 ======================= Grid point 532 (111/192) ======================= q-point: ( 0.27 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.836 ( 10.086 4.738 -7.381) 13.366 3.245 ( -5.695 8.059 -1.925) 10.054 3.931 ( 8.856 9.105 5.660) 13.905 4.050 ( -22.830 16.309 -7.921) 29.154 4.284 ( 17.620 6.118 -9.960) 21.145 5.610 ( 3.203 8.275 0.351) 8.881 6.261 ( -2.217 11.196 6.874) 13.324 6.751 ( 4.714 -8.886 -0.658) 10.081 7.106 ( 5.438 -1.800 -1.198) 5.852 11.385 ( -7.242 -2.343 -0.516) 7.629 11.485 ( 3.154 -3.240 0.181) 4.526 12.767 ( -15.242 1.640 1.798) 15.435 13.242 ( 2.150 -2.550 -2.855) 4.391 14.207 ( -12.027 -5.618 6.241) 14.668 14.633 ( 11.354 -19.649 13.230) 26.269 ======================= Grid point 533 (112/192) ======================= q-point: ( 0.33 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.993 ( 0.935 2.682 -14.023) 14.308 3.260 ( 2.385 4.556 3.450) 6.193 3.800 ( -14.920 9.932 2.294) 18.070 4.099 ( -7.749 17.730 -6.385) 20.376 4.731 ( 17.354 14.802 -13.379) 26.443 5.677 ( 1.255 -3.058 -5.201) 6.163 6.300 ( -5.124 9.344 8.579) 13.681 6.785 ( 6.350 -4.639 1.206) 7.955 7.131 ( 1.691 -5.799 5.776) 8.358 11.276 ( -4.486 1.400 -0.856) 4.777 11.515 ( 1.926 -1.033 0.530) 2.249 12.564 ( -11.188 6.552 3.419) 13.409 13.242 ( -3.918 4.915 -2.509) 6.767 13.961 ( -3.162 -13.064 5.384) 14.479 14.635 ( 13.216 -23.027 14.966) 30.478 ======================= Grid point 534 (113/192) ======================= q-point: ( 0.40 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.945 ( -6.898 2.444 -15.951) 17.549 3.388 ( 6.880 -0.415 5.950) 9.106 3.706 ( -11.496 17.008 1.496) 20.583 4.088 ( -12.358 16.099 -6.253) 21.237 5.111 ( 6.940 11.019 -16.777) 21.238 5.620 ( 2.911 -10.111 -9.539) 14.202 6.289 ( -5.768 8.606 11.519) 15.493 6.833 ( 1.393 -3.071 3.903) 5.158 7.066 ( 0.069 -7.283 7.682) 10.586 11.242 ( -2.862 4.156 -0.923) 5.130 11.526 ( 0.838 -1.424 0.577) 1.750 12.530 ( -3.171 11.906 4.244) 13.032 13.191 ( -8.623 7.345 -1.434) 11.417 13.880 ( 9.127 -12.333 3.472) 15.730 14.627 ( 13.037 -24.205 16.085) 31.853 ======================= Grid point 536 (114/192) ======================= q-point: (-0.53 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.841 ( -7.610 2.835 -14.948) 17.012 3.439 ( -1.113 -0.123 2.893) 3.102 3.727 ( -6.006 15.560 3.803) 17.107 4.016 ( -12.940 15.181 -4.143) 20.373 5.051 ( -8.902 -14.817 -14.364) 22.475 5.692 ( 7.442 -1.037 -13.954) 15.848 6.309 ( -2.424 12.138 12.312) 17.459 6.710 ( -7.150 -8.986 9.878) 15.147 7.037 ( 0.739 -1.199 0.703) 1.574 11.262 ( 0.562 4.507 -0.785) 4.609 11.518 ( 0.188 -1.941 0.518) 2.018 12.677 ( 3.539 14.363 3.338) 15.164 13.120 ( -4.411 2.778 -1.292) 5.371 14.011 ( 12.719 -1.759 3.129) 13.216 14.604 ( 12.003 -23.394 16.058) 30.809 ======================= Grid point 537 (115/192) ======================= q-point: (-0.47 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.732 ( -8.582 3.476 -10.489) 13.991 3.362 ( -7.610 0.857 -1.208) 7.752 3.734 ( -12.172 13.274 -0.620) 18.021 3.990 ( -4.725 11.958 3.835) 13.417 4.655 ( -8.233 -27.184 -12.184) 30.906 5.684 ( -5.887 -4.853 -4.807) 9.018 6.379 ( -9.039 1.113 14.391) 17.031 6.565 ( 5.358 4.305 -0.892) 6.930 7.025 ( -3.059 2.175 -4.327) 5.728 11.364 ( 4.846 5.368 -0.478) 7.247 11.500 ( 2.260 -4.157 0.183) 4.735 12.899 ( 6.895 7.613 1.963) 10.457 13.114 ( 1.481 2.492 -2.333) 3.721 14.254 ( 10.258 7.072 3.516) 12.946 14.583 ( 10.441 -18.390 15.271) 26.085 ======================= Grid point 548 (116/192) ======================= q-point: ( 0.27 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.923 ( 8.062 4.117 -12.818) 15.693 3.349 ( -5.904 2.131 -1.657) 6.492 3.898 ( 1.838 -2.188 10.890) 11.258 4.436 ( 28.059 8.196 -11.474) 31.403 4.605 ( -15.068 26.745 -15.185) 34.248 5.671 ( -3.098 -3.114 -10.333) 11.228 6.503 ( -5.720 10.879 10.108) 15.914 6.573 ( 10.898 -5.824 8.080) 14.764 7.056 ( 0.948 -3.595 3.627) 5.194 11.326 ( -0.100 -1.466 -0.855) 1.700 11.487 ( 0.185 0.894 0.434) 1.011 12.791 ( -7.268 -0.426 1.958) 7.539 13.194 ( 8.198 0.013 -1.384) 8.314 14.104 ( -12.878 -6.666 6.436) 15.866 14.232 ( -2.009 -16.504 15.340) 22.622 ======================= Grid point 549 (117/192) ======================= q-point: ( 0.33 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.059 ( 0.161 4.279 -13.761) 14.412 3.278 ( 0.717 -2.540 -2.182) 3.424 3.893 ( -1.919 2.602 9.074) 9.632 4.611 ( -16.206 26.796 -14.105) 34.345 4.981 ( 21.521 9.000 -16.438) 28.537 5.508 ( -4.926 -13.715 -12.377) 19.119 6.486 ( -5.789 8.012 10.745) 14.600 6.731 ( 7.837 0.422 9.185) 12.082 6.989 ( -1.025 -8.017 10.241) 13.047 11.333 ( -1.504 4.003 -0.848) 4.359 11.490 ( 0.835 -2.029 0.176) 2.202 12.699 ( -4.839 5.352 2.276) 7.565 13.372 ( 4.449 8.861 -1.191) 9.986 13.743 ( -12.637 -6.939 10.553) 17.867 14.146 ( 11.634 -24.013 13.353) 29.838 ======================= Grid point 550 (118/192) ======================= q-point: (-0.60 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.012 ( -7.492 4.048 -13.786) 16.205 3.331 ( 6.368 -4.401 -2.073) 8.014 3.885 ( -2.473 3.575 8.925) 9.927 4.563 ( -19.245 24.866 -13.194) 34.099 5.086 ( -11.421 -15.923 -16.527) 25.634 5.483 ( 15.429 -0.521 -14.564) 21.223 6.481 ( -3.950 9.159 10.804) 14.704 6.737 ( -5.584 -6.649 12.461) 15.188 6.964 ( 5.744 -1.517 8.320) 10.224 11.328 ( -3.097 3.470 -0.805) 4.720 11.491 ( 1.433 -1.733 0.155) 2.254 12.732 ( 1.396 5.328 1.828) 5.803 13.306 ( -13.463 3.285 1.290) 13.917 13.799 ( 13.827 7.484 7.503) 17.420 14.126 ( 13.698 -23.419 14.353) 30.694 ======================= Grid point 564 (119/192) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 309 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.175 ( -3.126 -6.251 -8.881) 11.302 3.175 ( 3.126 6.251 -8.881) 11.302 3.924 ( -0.000 -0.000 8.841) 8.841 5.074 ( -4.253 -8.505 -17.789) 20.171 5.074 ( 4.253 8.505 -17.789) 20.171 5.178 ( 0.000 0.000 -10.734) 10.734 6.575 ( 0.000 0.000 7.634) 7.634 6.821 ( -3.265 -6.530 13.668) 15.495 6.821 ( 3.265 6.530 13.668) 15.495 11.423 ( -1.937 -3.874 -0.446) 4.354 11.423 ( 1.937 3.874 -0.446) 4.354 12.749 ( -0.000 -0.000 0.515) 0.515 13.590 ( -0.000 0.000 -5.077) 5.077 13.721 ( -4.190 -8.379 15.556) 18.159 13.721 ( 4.190 8.379 15.556) 18.159 ======================= Grid point 723 (120/192) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.274 ( 0.000 0.000 16.561) 16.561 1.274 ( 0.000 -0.000 16.561) 16.561 2.282 ( 0.000 0.000 -13.153) 13.153 2.282 ( 0.000 -0.000 -13.153) 13.153 3.301 ( -0.000 0.000 41.102) 41.102 5.396 ( 0.000 0.000 -18.724) 18.724 5.641 ( 0.000 0.000 3.266) 3.266 5.641 ( 0.000 -0.000 3.266) 3.266 8.853 ( -0.000 0.000 -8.373) 8.373 12.040 ( 0.000 -0.000 5.228) 5.228 13.317 ( -0.000 0.000 1.161) 1.161 13.317 ( 0.000 -0.000 1.161) 1.161 13.708 ( -0.000 0.000 0.123) 0.123 13.708 ( -0.000 -0.000 0.123) 0.123 14.934 ( 0.000 0.000 -0.121) 0.121 ======================= Grid point 724 (121/192) ======================= q-point: ( 0.07 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.472 ( 13.080 7.552 13.943) 20.556 1.622 ( 25.962 14.989 13.307) 32.799 2.216 ( 0.376 0.217 -8.498) 8.509 2.623 ( 21.537 12.434 -15.064) 29.076 3.324 ( 2.596 1.499 37.844) 37.962 5.357 ( -3.371 -1.946 -11.820) 12.444 5.654 ( 0.062 0.036 1.667) 1.669 5.740 ( 8.711 5.029 -1.726) 10.205 8.563 ( -21.501 -12.414 -3.885) 25.130 11.972 ( -5.454 -3.149 4.728) 7.875 13.267 ( -3.356 -1.937 1.636) 4.206 13.523 ( 11.475 6.625 -0.086) 13.250 13.645 ( -2.472 -1.427 -0.913) 2.997 13.704 ( -1.516 -0.875 -0.734) 1.898 14.899 ( -1.578 -0.911 0.761) 1.975 ======================= Grid point 725 (122/192) ======================= q-point: ( 0.13 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.823 ( 15.002 8.661 5.756) 18.254 2.225 ( 21.413 12.363 13.721) 28.278 2.302 ( 7.130 4.116 1.123) 8.309 3.169 ( 19.942 11.513 -15.529) 27.774 3.521 ( 18.088 10.443 26.746) 33.935 5.247 ( -5.775 -3.334 -0.506) 6.687 5.653 ( 0.007 0.004 -0.702) 0.702 5.998 ( 12.250 7.073 -7.883) 16.194 8.004 ( -23.275 -13.438 -0.028) 26.875 11.804 ( -8.266 -4.772 3.308) 10.102 13.158 ( -5.937 -3.428 1.579) 7.034 13.368 ( -15.117 -8.728 2.334) 17.611 13.633 ( -4.468 -2.579 -1.226) 5.302 13.914 ( 13.718 7.920 -3.935) 16.321 14.932 ( 5.179 2.990 1.496) 6.164 ======================= Grid point 726 (123/192) ======================= q-point: ( 0.20 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.110 ( 8.759 5.057 -4.100) 10.913 2.563 ( 14.475 8.357 13.106) 21.240 2.574 ( 9.273 5.354 15.308) 18.681 3.507 ( 10.492 6.057 -17.499) 21.283 4.152 ( 30.422 17.564 13.727) 37.715 5.098 ( -6.485 -3.744 12.091) 14.222 5.664 ( 1.091 0.630 -3.482) 3.703 6.296 ( 12.874 7.433 -11.032) 18.512 7.527 ( -16.700 -9.642 -1.919) 19.379 11.608 ( -7.854 -4.534 1.598) 9.209 12.925 ( -21.290 -12.292 2.301) 24.691 12.986 ( -8.552 -4.937 1.195) 9.947 13.494 ( -7.232 -4.175 -1.335) 8.457 14.177 ( 8.652 4.995 -2.414) 10.277 15.126 ( 10.251 5.919 2.607) 12.121 ======================= Grid point 727 (124/192) ======================= q-point: ( 0.27 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.255 ( 4.042 2.333 -4.845) 6.727 2.736 ( 5.233 3.021 5.135) 7.930 2.928 ( 15.437 8.913 16.292) 24.149 3.655 ( 2.256 1.303 -19.074) 19.251 4.829 ( 21.591 12.466 13.463) 28.334 4.961 ( -1.095 -0.632 19.390) 19.431 5.706 ( 2.468 1.425 -6.027) 6.667 6.598 ( 12.293 7.097 -9.686) 17.185 7.223 ( -8.965 -5.176 -7.098) 12.552 11.445 ( -5.959 -3.440 0.373) 6.891 12.415 ( -20.872 -12.050 2.094) 24.191 12.759 ( -10.480 -6.051 0.996) 12.142 13.300 ( -8.898 -5.137 -1.425) 10.372 14.333 ( 4.798 2.770 -1.442) 5.725 15.373 ( 10.072 5.815 4.899) 12.619 ======================= Grid point 728 (125/192) ======================= q-point: ( 0.33 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.313 ( 1.011 0.583 -3.029) 3.246 2.808 ( -0.134 -0.077 -13.127) 13.128 3.263 ( 12.578 7.262 16.561) 22.027 3.700 ( 4.255 2.456 -8.484) 9.803 4.732 ( -10.093 -5.827 20.319) 23.424 5.437 ( 21.088 12.175 11.651) 26.994 5.773 ( 2.904 1.677 -7.623) 8.328 6.818 ( 4.276 2.469 -5.128) 7.118 7.132 ( 2.370 1.369 -11.778) 12.092 11.317 ( -5.195 -2.999 -0.148) 6.001 11.982 ( -15.014 -8.668 1.756) 17.425 12.506 ( -10.553 -6.093 1.422) 12.268 13.089 ( -8.641 -4.989 -1.950) 10.167 14.411 ( 1.902 1.098 -1.025) 2.424 15.584 ( 7.603 4.390 7.461) 11.522 ======================= Grid point 729 (126/192) ======================= q-point: ( 0.40 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.312 ( -0.864 -0.499 -1.398) 1.718 2.715 ( -6.718 -3.879 -22.833) 24.115 3.516 ( 8.856 5.113 16.051) 19.032 3.924 ( 14.254 8.229 -2.475) 16.644 4.465 ( -11.777 -6.799 15.013) 20.256 5.830 ( 1.674 0.967 -7.880) 8.113 5.843 ( 13.036 7.527 11.665) 19.044 6.826 ( -1.419 -0.819 -8.982) 9.130 7.263 ( 5.729 3.308 -5.634) 8.690 11.191 ( -5.207 -3.006 -0.260) 6.018 11.725 ( -6.926 -3.999 1.351) 8.110 12.282 ( -7.932 -4.579 2.311) 9.446 12.910 ( -6.219 -3.590 -2.893) 7.741 14.432 ( 0.185 0.107 -0.849) 0.876 15.727 ( 4.437 2.561 9.651) 10.926 ======================= Grid point 730 (127/192) ======================= q-point: ( 0.47 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.285 ( -1.143 -0.660 -0.125) 1.325 2.551 ( -6.310 -3.643 -21.422) 22.627 3.682 ( 5.273 3.045 14.467) 15.696 4.159 ( -7.958 -4.594 15.017) 17.606 4.370 ( 16.795 9.697 -12.154) 22.887 5.841 ( -0.929 -0.536 -6.930) 7.013 6.050 ( 4.741 2.737 12.527) 13.671 6.789 ( -1.742 -1.006 -11.920) 12.089 7.333 ( -0.365 -0.210 0.616) 0.746 11.097 ( -2.262 -1.306 -0.345) 2.634 11.631 ( -1.556 -0.898 1.061) 2.087 12.151 ( -2.888 -1.668 2.980) 4.472 12.808 ( -2.182 -1.260 -3.700) 4.476 14.430 ( -0.175 -0.101 -0.830) 0.855 15.792 ( 1.071 0.618 11.192) 11.260 ======================= Grid point 731 (128/192) ======================= q-point: (-0.47 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.266 ( -0.493 -0.285 0.841) 1.015 2.441 ( -2.860 -1.651 -16.165) 16.499 3.766 ( 1.828 1.055 11.358) 11.552 3.942 ( -8.565 -4.945 7.851) 12.627 4.842 ( 20.900 12.067 -16.793) 29.401 5.785 ( -3.737 -2.157 -5.160) 6.726 6.084 ( -1.511 -0.872 13.800) 13.910 6.735 ( -2.894 -1.671 -12.399) 12.842 7.236 ( -7.883 -4.551 5.064) 10.416 11.097 ( 2.264 1.307 -0.384) 2.643 11.639 ( 2.241 1.294 0.827) 2.717 12.154 ( 3.156 1.822 2.859) 4.631 12.810 ( 2.276 1.314 -3.767) 4.593 14.429 ( 0.105 0.060 -0.962) 0.969 15.777 ( -2.346 -1.355 11.955) 12.258 ======================= Grid point 732 (129/192) ======================= q-point: (-0.40 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.255 ( -0.716 -0.413 1.541) 1.748 2.413 ( 0.370 0.214 -8.546) 8.557 3.765 ( -6.533 -3.772 2.001) 7.805 3.765 ( -2.093 -1.208 6.500) 6.935 5.316 ( 18.133 10.469 -21.907) 30.304 5.675 ( -5.213 -3.010 -2.807) 6.642 5.981 ( -7.427 -4.288 13.208) 15.748 6.667 ( -2.180 -1.259 -8.592) 8.953 6.972 ( -13.843 -7.992 7.172) 17.520 11.189 ( 4.995 2.884 -0.226) 5.772 11.752 ( 7.948 4.589 0.416) 9.187 12.293 ( 8.340 4.815 1.914) 9.819 12.909 ( 5.837 3.370 -2.885) 7.331 14.431 ( -0.172 -0.099 -1.265) 1.280 15.681 ( -5.752 -3.321 11.951) 13.673 ======================= Grid point 733 (130/192) ======================= q-point: (-0.33 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.215 ( -2.983 -1.722 2.230) 4.104 2.448 ( 2.334 1.347 1.111) 2.915 3.624 ( -5.766 -3.329 -2.979) 7.294 3.660 ( -6.860 -3.961 0.301) 7.927 5.525 ( -8.849 -5.109 -7.368) 12.597 5.558 ( -4.275 -2.468 -0.094) 4.938 5.814 ( -0.914 -0.527 -5.940) 6.032 6.594 ( -10.756 -6.210 4.727) 13.289 6.722 ( 2.497 1.442 -0.414) 2.913 11.310 ( 5.113 2.952 0.088) 5.905 12.036 ( 16.134 9.315 -0.223) 18.631 12.529 ( 11.212 6.473 0.573) 12.959 13.072 ( 7.647 4.415 -1.332) 8.929 14.411 ( -1.725 -0.996 -1.811) 2.692 15.507 ( -8.973 -5.181 11.341) 15.362 ======================= Grid point 734 (131/192) ======================= q-point: (-0.27 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.101 ( -6.860 -3.961 3.380) 8.612 2.509 ( 2.388 1.379 11.978) 12.291 3.441 ( -11.521 -6.652 -5.873) 14.542 3.462 ( -8.719 -5.034 -6.740) 12.116 5.022 ( -28.796 -16.625 6.348) 33.851 5.488 ( -1.464 -0.845 2.271) 2.831 5.747 ( -7.569 -4.370 -8.439) 12.149 6.374 ( -6.668 -3.850 -6.605) 10.144 6.972 ( 16.329 9.428 1.926) 18.953 11.439 ( 6.053 3.495 0.627) 7.017 12.495 ( 21.998 12.700 -1.023) 25.421 12.800 ( 11.270 6.507 -0.586) 13.026 13.255 ( 7.657 4.421 0.324) 8.847 14.339 ( -4.586 -2.648 -2.684) 5.937 15.265 ( -11.230 -6.484 10.347) 16.589 ======================= Grid point 735 (132/192) ======================= q-point: (-0.20 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.891 ( -10.785 -6.227 5.488) 13.609 2.531 ( -1.592 -0.919 21.045) 21.125 3.132 ( -14.246 -8.225 -10.633) 19.588 3.182 ( -15.304 -8.836 -9.476) 20.052 4.264 ( -33.443 -19.308 13.068) 40.768 5.488 ( 1.294 0.747 3.643) 3.937 5.551 ( -7.226 -4.172 -7.374) 11.136 6.217 ( -7.659 -4.422 -8.586) 12.326 7.432 ( 21.867 12.625 0.710) 25.259 11.605 ( 7.964 4.598 1.757) 9.363 13.028 ( 21.982 12.691 -1.906) 25.454 13.043 ( 9.001 5.197 -1.080) 10.449 13.424 ( 6.510 3.759 1.471) 7.660 14.182 ( -9.096 -5.252 -3.732) 11.147 15.003 ( -9.992 -5.769 8.922) 14.585 ======================= Grid point 736 (133/192) ======================= q-point: (-0.13 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( -12.391 -7.154 8.961) 16.883 2.346 ( -16.710 -9.647 20.933) 28.469 2.748 ( -20.309 -11.725 -11.083) 25.938 2.791 ( -14.114 -8.149 -13.571) 21.208 3.587 ( -20.233 -11.681 25.531) 34.607 5.432 ( -3.023 -1.745 -11.458) 11.978 5.538 ( 2.622 1.514 4.150) 5.137 6.003 ( -10.140 -5.854 -5.371) 12.882 7.988 ( 24.986 14.426 -0.082) 28.851 11.802 ( 8.339 4.814 3.358) 10.198 13.215 ( 5.514 3.184 -0.699) 6.406 13.468 ( 13.903 8.027 -1.912) 16.168 13.560 ( 4.954 2.860 1.688) 5.964 13.897 ( -14.832 -8.563 -3.922) 17.570 14.848 ( -2.305 -1.331 5.973) 6.539 ======================= Grid point 737 (134/192) ======================= q-point: (-0.07 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( -8.369 -4.832 13.607) 16.690 1.735 ( -29.778 -17.192 15.032) 37.527 2.354 ( -11.144 -6.434 -10.154) 16.392 2.488 ( -11.181 -6.455 -14.575) 19.471 3.334 ( -3.843 -2.219 37.494) 37.755 5.394 ( -0.448 -0.259 -15.585) 15.594 5.599 ( 2.352 1.358 4.045) 4.873 5.770 ( -8.677 -5.010 -0.906) 10.060 8.564 ( 21.552 12.443 -4.056) 25.214 11.972 ( 5.467 3.157 4.727) 7.887 13.304 ( 2.040 1.178 0.254) 2.369 13.503 ( -13.720 -7.921 -0.420) 15.848 13.656 ( 3.197 1.846 1.071) 3.844 13.690 ( 2.757 1.592 -1.725) 3.621 14.881 ( 3.562 2.057 1.698) 4.450 ======================= Grid point 739 (135/192) ======================= q-point: ( 0.07 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.660 ( 18.036 12.753 10.951) 24.654 2.129 ( 5.696 25.415 11.325) 28.401 2.383 ( -4.509 14.488 -3.449) 15.560 2.929 ( 21.507 16.207 -15.154) 30.901 3.453 ( 5.638 13.930 30.368) 33.883 5.318 ( -6.600 -2.206 -5.786) 9.051 5.647 ( 4.214 0.850 -0.147) 4.301 5.917 ( 5.102 10.433 -5.532) 12.864 8.151 ( -13.995 -24.848 -0.565) 28.524 11.855 ( -4.493 -7.839 3.771) 9.791 13.202 ( -6.378 -6.403 1.001) 9.093 13.509 ( -7.814 -6.861 0.475) 10.409 13.609 ( 0.136 -4.537 -0.909) 4.630 13.849 ( 9.914 15.184 -3.272) 18.427 14.861 ( 2.370 -1.529 3.081) 4.177 ======================= Grid point 740 (136/192) ======================= q-point: ( 0.13 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.125 ( 12.117 19.553 4.970) 23.534 2.397 ( 8.258 9.637 2.967) 13.033 2.524 ( 3.574 9.976 14.567) 18.013 3.367 ( 13.070 8.173 -15.023) 21.525 3.919 ( 20.981 27.066 16.779) 38.136 5.153 ( -6.807 -5.652 5.024) 10.174 5.716 ( -0.578 6.278 -1.000) 6.384 6.158 ( 10.870 8.118 -10.893) 17.399 7.664 ( -14.252 -18.491 -0.375) 23.349 11.678 ( -6.199 -6.912 2.214) 9.545 12.917 ( -10.763 -19.421 1.382) 22.247 13.282 ( -12.958 -0.393 0.666) 12.981 13.532 ( -2.234 -6.205 -1.167) 6.698 14.145 ( 5.785 12.788 -2.441) 14.247 14.960 ( 9.632 -0.154 3.312) 10.187 ======================= Grid point 741 (137/192) ======================= q-point: ( 0.20 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.381 ( -3.450 19.479 -4.404) 20.266 2.650 ( 5.436 2.450 12.214) 13.592 2.767 ( 16.870 11.910 11.902) 23.835 3.593 ( 6.339 2.171 -19.594) 20.708 4.589 ( 22.742 23.167 12.539) 34.802 4.980 ( -4.851 -6.959 14.924) 17.166 5.766 ( -2.115 8.732 -2.228) 9.256 6.452 ( 12.762 7.745 -11.938) 19.115 7.297 ( -9.167 -12.390 -3.841) 15.884 11.514 ( -5.680 -4.187 0.801) 7.101 12.476 ( -12.278 -23.945 1.241) 26.938 13.033 ( -16.591 2.481 1.090) 16.811 13.404 ( -6.169 -4.290 -1.313) 7.628 14.310 ( 1.989 7.069 -1.083) 7.423 15.169 ( 14.008 -1.791 4.348) 14.776 ======================= Grid point 742 (138/192) ======================= q-point: ( 0.27 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.475 ( -6.578 17.116 -3.777) 18.721 2.758 ( 4.797 0.635 -0.853) 4.914 3.151 ( 10.837 11.749 11.510) 19.697 3.669 ( 3.153 1.476 -14.683) 15.090 4.785 ( -5.023 -9.310 20.070) 22.687 5.197 ( 19.633 15.288 9.072) 26.486 5.829 ( -1.401 10.141 -3.032) 10.677 6.738 ( 9.508 6.216 -7.361) 13.536 7.100 ( -1.204 -6.373 -9.459) 11.469 11.390 ( -5.305 -1.610 0.014) 5.544 12.043 ( -10.014 -19.926 1.105) 22.328 12.750 ( -17.281 1.589 1.669) 17.434 13.231 ( -9.615 -1.612 -1.745) 9.904 14.377 ( 1.306 0.894 -0.526) 1.668 15.389 ( 13.796 -4.330 6.475) 15.844 ======================= Grid point 743 (139/192) ======================= q-point: ( 0.33 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.504 ( -8.928 15.784 -2.556) 18.313 2.784 ( -3.384 -0.044 -17.998) 18.313 3.383 ( 8.785 3.738 13.183) 16.277 3.840 ( 8.543 11.487 -3.895) 14.836 4.564 ( -8.338 -9.635 16.922) 21.183 5.604 ( 14.080 3.583 2.286) 14.708 5.935 ( 0.118 13.368 1.917) 13.505 6.832 ( -0.197 -0.960 -6.295) 6.370 7.166 ( 8.316 1.908 -8.541) 12.072 11.274 ( -6.424 -1.214 -0.260) 6.543 11.749 ( -4.654 -11.452 0.995) 12.401 12.474 ( -14.813 1.235 2.528) 15.078 13.046 ( -10.211 0.522 -2.555) 10.539 14.386 ( 1.691 -3.898 -0.349) 4.263 15.558 ( 11.673 -6.900 8.700) 16.111 ======================= Grid point 744 (140/192) ======================= q-point: ( 0.40 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.490 ( -9.458 13.763 -2.779) 16.929 2.664 ( -9.777 2.616 -20.542) 22.900 3.587 ( 9.762 2.756 15.576) 18.587 4.132 ( 8.109 6.959 2.279) 10.926 4.341 ( -5.075 -1.108 3.162) 6.082 5.765 ( 5.556 -3.791 -5.339) 8.587 6.087 ( 0.703 12.032 10.183) 15.778 6.805 ( -0.966 -0.902 -9.796) 9.885 7.301 ( 4.052 0.403 -1.800) 4.452 11.153 ( -5.201 -0.712 -0.355) 5.261 11.629 ( -0.886 -4.147 0.939) 4.343 12.275 ( -9.674 3.155 3.249) 10.682 12.899 ( -7.477 2.214 -3.388) 8.502 14.369 ( 2.680 -6.427 -0.333) 6.971 15.658 ( 8.846 -9.207 10.480) 16.518 ======================= Grid point 745 (141/192) ======================= q-point: ( 0.47 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.456 ( -6.272 6.826 -7.965) 12.222 2.543 ( -11.746 12.265 -10.718) 20.082 3.753 ( 4.508 4.223 14.616) 15.868 4.024 ( -7.724 -7.555 9.351) 14.290 4.607 ( 16.587 11.512 -16.056) 25.796 5.762 ( 0.529 -6.384 -5.643) 8.537 6.170 ( -2.867 7.900 12.976) 15.460 6.776 ( -2.261 0.037 -11.265) 11.490 7.294 ( -3.299 -3.576 3.318) 5.889 11.100 ( -1.000 1.628 -0.397) 1.951 11.605 ( 1.040 -1.466 0.909) 2.014 12.211 ( -3.391 7.406 3.215) 8.757 12.839 ( -2.668 3.998 -3.652) 6.036 14.358 ( 3.853 -6.733 -0.431) 7.770 15.682 ( 5.667 -11.155 11.569) 17.041 ======================= Grid point 747 (142/192) ======================= q-point: (-0.47 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.422 ( -1.705 1.365 -10.638) 10.860 2.494 ( -12.874 19.359 -1.148) 23.278 3.820 ( -3.571 -3.420 9.357) 10.583 3.829 ( -4.415 1.468 4.505) 6.476 5.016 ( 19.359 3.033 -19.260) 27.476 5.672 ( -1.844 -7.479 -4.693) 9.020 6.161 ( -6.841 8.039 13.673) 17.273 6.719 ( -4.113 0.139 -10.516) 11.293 7.112 ( -10.593 -7.327 6.462) 14.410 11.151 ( 3.177 3.820 -0.276) 4.976 11.638 ( 4.836 -1.518 0.677) 5.114 12.304 ( 2.130 12.478 2.214) 12.851 12.886 ( 2.043 5.875 -2.970) 6.892 14.368 ( 4.148 -5.485 -0.618) 6.905 15.631 ( 2.240 -12.678 11.875) 17.515 ======================= Grid point 748 (143/192) ======================= q-point: (-0.40 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.430 ( 0.481 1.659 -4.991) 5.282 2.458 ( -13.104 18.196 2.076) 22.519 3.665 ( -4.417 -5.948 -1.281) 7.519 3.783 ( -7.564 2.621 3.364) 8.683 5.261 ( 12.929 -15.651 -8.998) 22.205 5.580 ( -2.497 -3.762 -8.685) 9.789 6.113 ( -10.635 14.338 5.640) 18.721 6.657 ( -2.404 -0.670 -2.156) 3.298 6.803 ( -12.946 -7.532 4.141) 15.540 11.267 ( 4.248 4.598 0.005) 6.259 11.773 ( 13.500 -2.219 0.152) 13.682 12.525 ( 5.575 16.447 0.644) 17.378 13.019 ( 5.087 6.987 -1.577) 8.785 14.384 ( 2.554 -3.343 -0.916) 4.305 15.503 ( -1.369 -13.633 11.477) 17.873 ======================= Grid point 749 (144/192) ======================= q-point: (-0.33 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.367 ( -15.504 14.549 1.890) 21.345 2.482 ( 1.925 2.277 6.295) 6.965 3.515 ( -7.071 -7.677 -3.050) 10.873 3.619 ( -10.481 -0.581 -6.399) 12.293 5.188 ( -0.541 -20.585 5.368) 21.280 5.389 ( -10.267 -8.854 -3.886) 14.104 6.054 ( -14.497 12.259 -5.117) 19.663 6.464 ( -9.078 -5.229 -2.772) 10.837 6.804 ( 10.631 5.594 1.657) 12.126 11.382 ( 4.221 3.751 0.331) 5.657 12.082 ( 23.620 -2.507 -0.356) 23.755 12.814 ( 6.609 17.738 -0.871) 18.950 13.192 ( 6.253 6.482 -0.151) 9.008 14.379 ( -1.200 -0.575 -1.438) 1.959 15.307 ( -4.829 -13.572 10.586) 17.877 ======================= Grid point 750 (145/192) ======================= q-point: (-0.27 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.196 ( -18.961 11.715 4.177) 22.676 2.531 ( 0.988 0.727 16.149) 16.196 3.195 ( -14.000 -15.882 -6.267) 22.080 3.446 ( -11.098 1.483 -11.652) 16.160 4.692 ( -31.131 -13.477 9.974) 35.359 5.259 ( 6.245 -13.337 2.100) 14.876 5.862 ( -15.255 6.815 -1.225) 16.753 6.302 ( -6.825 -2.627 -11.510) 13.637 7.160 ( 19.737 8.183 0.816) 21.382 11.509 ( 6.597 2.952 0.999) 7.297 12.522 ( 28.162 -3.462 -0.553) 28.380 13.100 ( 6.271 15.104 -1.776) 16.450 13.360 ( 6.270 4.245 0.581) 7.594 14.318 ( -7.055 1.985 -2.339) 7.693 15.072 ( -6.755 -10.875 9.337) 15.845 ======================= Grid point 751 (146/192) ======================= q-point: (-0.20 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.943 ( -21.541 9.720 7.344) 24.747 2.484 ( -6.873 -3.737 20.124) 21.591 2.753 ( -13.625 -19.580 -7.628) 25.044 3.227 ( -17.884 5.766 -13.419) 23.090 3.966 ( -34.128 -8.937 17.157) 39.230 5.272 ( 7.415 -9.030 0.151) 11.685 5.707 ( -9.278 5.769 -1.532) 11.033 6.130 ( -9.600 -2.876 -9.439) 13.767 7.633 ( 24.994 6.191 0.310) 25.751 11.677 ( 9.142 2.040 2.283) 9.641 12.952 ( 22.743 -3.600 -0.003) 23.027 13.334 ( 7.445 6.873 -1.615) 10.260 13.498 ( 5.938 1.807 0.226) 6.211 14.146 ( -14.728 1.386 -3.166) 15.128 14.891 ( -4.519 -2.857 6.963) 8.778 ======================= Grid point 756 (147/192) ======================= q-point: ( 0.13 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.492 ( 24.842 13.945 6.472) 29.214 2.540 ( 1.312 2.140 15.033) 15.241 2.824 ( -7.970 22.542 -4.076) 24.254 3.503 ( 7.410 5.124 -16.580) 18.870 4.526 ( 14.192 29.255 12.755) 34.928 5.046 ( -9.798 -3.470 7.247) 12.672 5.892 ( 1.401 10.634 1.846) 10.883 6.320 ( 9.876 7.596 -14.598) 19.192 7.282 ( -6.750 -18.480 -1.059) 19.703 11.543 ( -3.209 -5.837 1.083) 6.748 12.467 ( -14.682 -23.084 0.285) 27.359 13.263 ( -5.437 -2.661 -0.310) 6.061 13.391 ( -1.589 -7.332 -1.196) 7.597 14.376 ( 4.089 8.381 -1.057) 9.385 14.952 ( 4.285 0.472 6.708) 7.973 ======================= Grid point 757 (148/192) ======================= q-point: ( 0.20 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.593 ( 4.035 -0.401 5.635) 6.942 2.912 ( -7.249 21.036 -0.589) 22.258 3.055 ( 17.925 18.099 5.072) 25.973 3.613 ( 3.083 0.839 -19.053) 19.319 4.765 ( -4.482 -7.887 17.511) 19.721 5.102 ( 10.716 19.682 5.498) 23.075 5.993 ( -2.570 13.232 2.596) 13.727 6.613 ( 12.690 7.968 -12.294) 19.382 7.035 ( -2.519 -12.849 -4.116) 13.725 11.452 ( -2.943 -1.684 0.277) 3.402 12.005 ( -10.895 -21.305 0.255) 23.930 13.060 ( -14.847 0.229 1.144) 14.893 13.309 ( -1.321 -5.496 -2.117) 6.036 14.439 ( -4.217 5.006 0.869) 6.603 15.064 ( 12.334 -7.821 6.775) 16.100 ======================= Grid point 758 (149/192) ======================= q-point: ( 0.27 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.661 ( 3.058 -0.600 -6.975) 7.640 2.993 ( -7.424 21.127 0.800) 22.407 3.379 ( -0.878 11.948 -0.627) 11.996 3.771 ( 12.488 8.855 -8.026) 17.286 4.570 ( -5.176 -10.925 17.407) 21.194 5.442 ( 10.010 7.819 -0.452) 12.710 6.102 ( -1.753 15.857 5.717) 16.947 6.814 ( 1.308 -0.455 -4.190) 4.413 7.006 ( 10.363 -0.938 -9.264) 13.932 11.382 ( -5.510 0.583 -0.171) 5.544 11.682 ( -3.718 -14.532 0.346) 15.004 12.780 ( -16.813 1.447 2.498) 17.059 13.213 ( -5.837 -0.978 -2.786) 6.541 14.364 ( -4.971 -1.976 1.505) 5.557 15.204 ( 15.046 -13.358 8.057) 21.673 ======================= Grid point 759 (150/192) ======================= q-point: ( 0.33 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.654 ( -3.325 -0.289 -16.004) 16.349 3.071 ( -11.838 25.373 -3.403) 28.205 3.452 ( 4.133 4.408 8.424) 10.367 4.097 ( 7.684 10.331 -1.266) 12.937 4.393 ( -2.935 -4.439 8.146) 9.730 5.616 ( 6.811 -2.160 -6.319) 9.538 6.238 ( -1.652 14.962 10.441) 18.320 6.797 ( 0.515 -1.784 -5.916) 6.201 7.200 ( 8.127 1.040 -3.514) 8.915 11.258 ( -7.015 -0.515 -0.446) 7.048 11.578 ( 1.317 -4.876 0.605) 5.087 12.528 ( -13.901 4.037 3.679) 14.936 13.091 ( -8.875 3.341 -3.409) 10.078 14.253 ( -0.704 -8.610 1.452) 8.760 15.311 ( 14.321 -16.862 9.651) 24.136 ======================= Grid point 760 (151/192) ======================= q-point: ( 0.40 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.566 ( -5.791 0.537 -17.425) 18.370 3.082 ( -18.123 29.797 -3.218) 35.024 3.630 ( 11.408 0.255 15.204) 19.010 4.079 ( -6.441 -4.990 6.352) 10.331 4.534 ( 7.663 13.347 -12.841) 20.044 5.652 ( 3.337 -7.720 -7.094) 11.003 6.326 ( -3.550 11.096 12.866) 17.357 6.803 ( 0.092 0.942 -7.375) 7.435 7.279 ( 1.375 -2.637 1.910) 3.535 11.164 ( -3.974 1.880 -0.463) 4.421 11.572 ( 1.077 -1.755 0.776) 2.201 12.398 ( -7.700 8.687 3.928) 12.255 12.987 ( -7.706 6.194 -3.487) 10.483 14.181 ( 4.356 -11.244 1.146) 12.112 15.363 ( 12.259 -19.195 10.870) 25.237 ======================= Grid point 761 (152/192) ======================= q-point: (-0.53 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.485 ( -4.358 1.815 -14.466) 15.217 3.056 ( -19.272 30.039 -0.839) 35.699 3.771 ( 4.427 -7.075 11.901) 14.536 3.941 ( -4.792 3.829 4.632) 7.686 4.792 ( 9.176 5.304 -19.507) 22.200 5.595 ( 1.042 -9.308 -6.008) 11.127 6.352 ( -4.724 9.503 13.672) 17.308 6.797 ( -2.941 2.046 -7.791) 8.576 7.191 ( -6.023 -6.279 5.464) 10.274 11.160 ( 0.097 4.074 -0.300) 4.087 11.572 ( 1.093 -1.832 0.781) 2.271 12.435 ( -1.244 13.676 2.642) 13.985 12.960 ( -2.997 7.406 -2.553) 8.387 14.183 ( 7.561 -9.071 0.872) 11.841 15.352 ( 9.515 -20.535 11.413) 25.347 ======================= Grid point 762 (153/192) ======================= q-point: (-0.47 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.454 ( -1.699 2.703 -9.136) 9.678 3.008 ( -19.754 27.613 0.611) 33.957 3.662 ( -3.271 -8.481 -0.394) 9.098 3.954 ( -4.992 6.873 6.737) 10.841 4.909 ( 8.075 -13.489 -12.106) 19.842 5.547 ( 1.635 -3.903 -9.720) 10.601 6.378 ( -4.170 12.102 11.546) 17.238 6.730 ( -6.051 0.086 -4.667) 7.642 6.953 ( -11.889 -7.154 4.245) 14.510 11.247 ( 3.816 5.418 -0.011) 6.627 11.585 ( 4.147 -3.453 0.373) 5.409 12.617 ( 3.634 16.640 0.413) 17.038 13.026 ( 1.962 6.533 -0.966) 6.889 14.257 ( 7.538 -3.262 0.805) 8.253 15.281 ( 6.307 -20.663 11.222) 24.345 ======================= Grid point 763 (154/192) ======================= q-point: (-0.40 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.475 ( 0.432 3.107 -1.771) 3.602 2.910 ( -20.770 23.137 2.213) 31.171 3.528 ( -3.489 -6.887 -3.676) 8.551 3.831 ( -13.043 0.225 -4.513) 13.804 4.867 ( 8.836 -19.311 3.904) 21.592 5.495 ( -5.851 -4.564 -8.140) 11.015 6.405 ( -11.544 8.616 4.161) 14.994 6.583 ( -6.582 -1.778 2.042) 7.117 6.745 ( -2.316 1.086 -4.148) 4.874 11.369 ( 2.608 5.021 0.321) 5.667 11.698 ( 14.768 -4.347 -0.246) 15.397 12.877 ( 5.975 16.147 -1.394) 17.274 13.144 ( 5.221 3.020 0.110) 6.033 14.367 ( 4.079 3.723 0.721) 5.569 15.158 ( 2.791 -18.680 10.456) 21.589 ======================= Grid point 764 (155/192) ======================= q-point: (-0.33 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.521 ( 0.756 2.947 7.073) 7.700 2.741 ( -22.190 18.237 4.861) 29.131 3.295 ( -14.082 -14.376 -3.031) 20.351 3.607 ( -7.551 -0.867 -15.537) 17.296 4.855 ( 4.701 -10.356 12.157) 16.647 5.204 ( -17.332 -8.236 0.975) 19.214 6.146 ( -13.816 -4.177 6.423) 15.798 6.465 ( -11.089 6.096 -16.389) 20.706 6.928 ( 14.222 6.049 0.495) 15.463 11.447 ( 3.110 2.099 0.470) 3.782 12.019 ( 24.278 -2.519 -0.275) 24.409 13.128 ( 5.771 10.926 -1.663) 12.468 13.261 ( 6.932 -1.091 -0.092) 7.018 14.447 ( -2.120 6.210 -0.042) 6.563 15.018 ( -0.355 -11.255 9.282) 14.593 ======================= Grid point 772 (156/192) ======================= q-point: ( 0.20 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.560 ( 4.867 -1.885 -1.634) 5.469 3.211 ( 5.188 10.617 4.821) 12.763 3.485 ( 14.908 14.758 -2.153) 21.088 3.718 ( -2.586 14.306 -17.677) 22.887 4.594 ( -11.031 -7.453 15.573) 20.488 5.418 ( 3.239 9.759 -4.186) 11.102 6.305 ( -1.658 16.871 9.013) 19.200 6.771 ( 12.996 7.116 -11.414) 18.703 6.788 ( 1.641 -10.653 -0.196) 10.780 11.441 ( 0.845 0.136 0.321) 0.914 11.632 ( -9.167 -14.468 -0.310) 17.130 13.045 ( -10.358 -2.070 1.622) 10.687 13.170 ( 3.781 -7.586 -3.116) 9.031 14.482 ( -2.084 -2.259 2.056) 3.698 14.898 ( -1.601 -6.560 9.313) 11.503 ======================= Grid point 773 (157/192) ======================= q-point: ( 0.27 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.639 ( 4.324 -0.365 -10.991) 11.817 3.281 ( -1.280 6.801 5.373) 8.761 3.781 ( -13.107 26.085 -11.753) 31.470 3.985 ( 19.037 10.353 -3.031) 21.880 4.367 ( -3.617 -7.881 13.361) 15.928 5.513 ( 2.674 -0.683 -9.291) 9.692 6.439 ( -2.801 15.954 11.168) 19.675 6.744 ( 2.496 -3.858 -0.656) 4.642 7.045 ( 10.854 2.741 -5.153) 12.324 11.375 ( -7.367 -2.967 -0.519) 7.959 11.493 ( 3.338 -2.542 0.565) 4.234 12.816 ( -13.858 2.027 3.091) 14.343 13.171 ( 1.927 -2.913 -3.926) 5.255 14.311 ( -12.372 -3.012 3.891) 13.315 14.867 ( 11.810 -18.781 9.290) 24.052 ======================= Grid point 774 (158/192) ======================= q-point: ( 0.33 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.670 ( -2.699 2.865 -16.100) 16.575 3.377 ( 8.049 0.496 7.809) 11.225 3.768 ( -18.396 27.043 -3.666) 32.912 4.136 ( -2.881 -1.567 5.790) 6.654 4.507 ( 12.216 11.282 -7.524) 18.252 5.510 ( 2.417 -8.335 -10.113) 13.326 6.514 ( -4.362 11.191 11.892) 16.903 6.788 ( 2.980 1.704 -1.297) 3.670 7.196 ( 5.225 -1.558 0.692) 5.496 11.263 ( -4.500 1.385 -0.503) 4.735 11.528 ( 2.045 -1.042 0.665) 2.389 12.638 ( -10.096 6.275 3.893) 12.509 13.172 ( -3.231 4.869 -4.044) 7.107 14.064 ( -6.493 -8.949 4.344) 11.879 14.892 ( 14.780 -23.422 10.023) 29.453 ======================= Grid point 775 (159/192) ======================= q-point: ( 0.40 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.618 ( -6.712 4.880 -14.745) 16.919 3.530 ( 11.548 -9.089 7.422) 16.463 3.714 ( -18.751 28.666 0.011) 34.254 4.070 ( -5.269 4.681 2.335) 7.425 4.772 ( 3.928 8.625 -15.630) 18.279 5.444 ( 3.228 -12.149 -7.532) 14.654 6.528 ( -4.725 8.305 11.580) 15.014 6.852 ( 0.172 3.871 -1.802) 4.273 7.196 ( -1.235 -5.275 4.916) 7.316 11.230 ( -2.785 4.318 -0.323) 5.148 11.540 ( 0.980 -1.694 0.689) 2.074 12.605 ( -3.302 10.373 3.056) 11.307 13.145 ( -7.801 8.879 -2.655) 12.113 13.958 ( 5.636 -8.633 3.699) 10.953 14.900 ( 14.121 -25.154 10.676) 30.759 ======================= Grid point 777 (160/192) ======================= q-point: (-0.53 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.557 ( -5.541 5.103 -11.613) 13.843 3.526 ( -1.862 -6.202 5.112) 8.250 3.703 ( -14.478 22.904 -4.353) 27.443 4.073 ( -1.309 7.066 6.673) 9.807 4.755 ( -4.635 -10.445 -14.571) 18.518 5.440 ( 6.024 -4.267 -9.946) 12.386 6.537 ( -2.985 8.052 10.305) 13.414 6.842 ( -5.263 0.897 0.910) 5.416 7.062 ( -6.884 -4.611 3.639) 9.049 11.254 ( 0.713 4.565 -0.121) 4.622 11.530 ( 0.077 -2.158 0.578) 2.236 12.720 ( 2.473 12.505 0.840) 12.775 13.095 ( -4.589 3.944 -0.808) 6.105 14.078 ( 10.787 1.740 3.161) 11.374 14.879 ( 12.249 -24.498 10.793) 29.440 ======================= Grid point 778 (161/192) ======================= q-point: (-0.47 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.536 ( -2.682 5.096 -7.699) 9.614 3.394 ( -7.710 -1.971 3.987) 8.901 3.638 ( -15.430 17.252 -6.833) 24.133 4.056 ( -10.977 0.380 -1.835) 11.136 4.540 ( 4.529 -18.860 2.464) 19.552 5.501 ( 1.598 -1.016 -11.759) 11.910 6.610 ( 1.233 9.396 6.267) 11.362 6.644 ( -11.655 -8.697 9.560) 17.403 6.911 ( -9.639 3.717 -6.659) 12.291 11.360 ( 5.559 5.216 0.093) 7.623 11.504 ( 1.392 -4.192 0.108) 4.418 12.918 ( 5.891 9.568 -0.409) 11.243 13.080 ( 1.332 -0.627 -0.636) 1.604 14.321 ( 8.492 9.065 2.895) 12.754 14.847 ( 9.851 -18.570 10.467) 23.482 ======================= Grid point 789 (162/192) ======================= q-point: ( 0.27 0.27 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.666 ( 6.645 3.124 -11.437) 13.592 3.352 ( -5.953 0.468 1.477) 6.151 4.089 ( 7.873 -0.423 5.983) 9.897 4.239 ( 12.171 10.001 -8.033) 17.683 4.405 ( -7.426 18.716 -3.272) 20.399 5.424 ( -2.105 -7.626 -12.666) 14.933 6.646 ( 0.982 1.102 5.345) 5.545 6.778 ( 1.284 9.910 10.027) 14.156 7.081 ( 6.225 0.598 -1.002) 6.334 11.315 ( -0.280 -1.282 -0.296) 1.345 11.499 ( 0.263 0.783 0.587) 1.013 12.832 ( -5.917 -1.742 2.049) 6.500 13.149 ( 6.660 2.940 -2.638) 7.743 14.214 ( -6.638 -8.753 4.522) 11.879 14.505 ( -6.363 -13.279 10.854) 18.293 ======================= Grid point 790 (163/192) ======================= q-point: ( 0.33 0.27 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.787 ( -1.821 8.651 -12.155) 15.030 3.265 ( 3.790 -10.008 0.698) 10.724 4.076 ( -3.091 2.114 8.727) 9.496 4.391 ( -13.208 25.291 -8.442) 29.754 4.713 ( 15.027 7.897 -9.766) 19.585 5.273 ( -1.230 -14.810 -10.492) 18.192 6.662 ( -2.062 3.709 6.437) 7.710 6.889 ( 1.089 7.386 6.643) 9.994 7.134 ( 2.083 -4.402 4.391) 6.557 11.323 ( -1.525 4.333 -0.213) 4.599 11.498 ( 0.857 -2.449 0.528) 2.648 12.742 ( -3.886 2.863 1.974) 5.215 13.322 ( 2.513 10.414 -3.030) 11.133 13.928 ( -12.140 -3.430 7.402) 14.626 14.391 ( 12.130 -24.335 10.043) 28.986 ======================= Grid point 791 (164/192) ======================= q-point: (-0.60 0.27 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.754 ( -9.357 7.132 -10.838) 15.996 3.306 ( 10.483 -10.106 -0.715) 14.578 4.063 ( -2.237 4.828 8.525) 10.049 4.364 ( -16.885 21.740 -7.075) 28.421 4.792 ( -8.857 -9.894 -12.356) 18.138 5.237 ( 11.987 -4.500 -9.653) 16.035 6.654 ( -2.870 3.800 6.467) 8.031 6.931 ( -3.775 1.769 6.481) 7.706 7.093 ( -0.620 -2.656 5.012) 5.706 11.320 ( -3.225 3.592 -0.094) 4.828 11.499 ( 1.740 -1.961 0.484) 2.666 12.762 ( 1.774 3.700 1.099) 4.249 13.296 ( -12.666 4.356 -1.488) 13.477 13.942 ( 9.710 8.661 6.243) 14.432 14.386 ( 14.595 -22.868 10.464) 29.076 ======================= Grid point 805 (165/192) ======================= q-point: ( 0.33 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 308 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.016 ( -5.962 -11.924 -6.526) 14.843 3.016 ( 5.962 11.924 -6.526) 14.843 4.098 ( -0.000 -0.000 8.070) 8.070 4.798 ( -2.680 -5.359 -9.928) 11.596 4.798 ( 2.680 5.359 -9.928) 11.596 4.980 ( -0.000 0.000 -8.689) 8.689 6.699 ( -0.000 0.000 4.628) 4.628 7.029 ( -2.405 -4.809 7.318) 9.081 7.029 ( 2.405 4.809 7.318) 9.081 11.422 ( -2.142 -4.283 0.174) 4.792 11.422 ( 2.142 4.283 0.174) 4.792 12.761 ( -0.000 -0.000 0.674) 0.674 13.497 ( -0.000 -0.000 -3.914) 3.914 13.985 ( -5.230 -10.460 10.252) 15.552 13.985 ( 5.230 10.460 10.252) 15.552 ======================= Grid point 964 (166/192) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.467 ( 0.000 0.000 0.000) 0.000 1.467 ( 0.000 -0.000 0.000) 0.000 2.121 ( -0.000 0.000 0.000) 0.000 2.121 ( 0.000 -0.000 0.000) 0.000 3.771 ( 0.000 -0.000 0.000) 0.000 5.149 ( 0.000 -0.000 0.000) 0.000 5.674 ( 0.000 0.000 0.000) 0.000 5.674 ( 0.000 -0.000 0.000) 0.000 8.768 ( 0.000 -0.000 0.000) 0.000 12.093 ( 0.000 -0.000 0.000) 0.000 13.329 ( 0.000 0.000 0.000) 0.000 13.329 ( 0.000 -0.000 0.000) 0.000 13.709 ( 0.000 0.000 0.000) 0.000 13.709 ( 0.000 -0.000 0.000) 0.000 14.933 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 966 (167/192) ======================= q-point: ( 0.07 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.560 ( 7.342 4.239 -5.738) 10.237 1.839 ( 26.284 15.175 6.478) 31.034 2.224 ( 8.472 4.891 9.895) 13.914 2.342 ( 17.403 10.048 -10.777) 22.803 3.758 ( -0.228 -0.132 0.297) 0.397 5.173 ( 2.000 1.155 0.494) 2.362 5.656 ( -1.482 -0.856 -1.516) 2.286 5.758 ( 6.517 3.762 1.296) 7.636 8.517 ( -19.156 -11.060 -0.034) 22.119 12.020 ( -5.889 -3.400 -0.003) 6.800 13.295 ( -2.895 -1.672 1.066) 3.509 13.513 ( 13.701 7.911 -0.909) 15.847 13.654 ( -5.288 -3.053 1.557) 6.302 13.682 ( -2.302 -1.329 -1.363) 2.987 14.902 ( -1.560 -0.901 -0.433) 1.853 ======================= Grid point 968 (168/192) ======================= q-point: ( 0.13 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.775 ( 10.014 5.782 -7.388) 13.722 2.462 ( 23.020 13.291 10.293) 28.505 2.499 ( 14.218 8.209 15.124) 22.322 2.813 ( 18.324 10.580 -18.767) 28.283 3.856 ( 11.765 6.793 2.229) 13.767 5.240 ( 3.647 2.106 3.868) 5.718 5.613 ( -1.903 -1.098 -3.192) 3.875 5.946 ( 8.751 5.052 1.213) 10.177 7.988 ( -23.532 -13.586 -0.655) 27.180 11.837 ( -9.016 -5.205 -0.029) 10.410 13.191 ( -5.958 -3.440 1.650) 7.075 13.421 ( -14.851 -8.574 2.809) 17.377 13.599 ( -4.708 -2.718 -2.097) 5.827 13.867 ( 14.421 8.326 -0.665) 16.665 14.928 ( 4.761 2.749 -2.113) 5.890 ======================= Grid point 970 (169/192) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.001 ( 8.689 5.017 -5.850) 11.614 2.791 ( 3.195 1.845 2.625) 4.528 2.865 ( 16.191 9.348 15.763) 24.454 3.146 ( 12.621 7.287 -13.220) 19.677 4.365 ( 28.258 16.315 4.267) 32.907 5.338 ( 4.138 2.389 12.132) 13.039 5.578 ( -0.867 -0.500 -4.965) 5.065 6.158 ( 9.441 5.451 -2.217) 11.125 7.468 ( -19.808 -11.436 -3.101) 23.082 11.623 ( -8.556 -4.940 -0.086) 9.880 12.978 ( -21.516 -12.422 2.926) 25.016 13.015 ( -8.841 -5.104 1.610) 10.335 13.460 ( -7.040 -4.064 -1.985) 8.368 14.149 ( 9.341 5.393 -0.150) 10.787 15.123 ( 10.924 6.307 -3.117) 12.994 ======================= Grid point 972 (170/192) ======================= q-point: ( 0.27 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.171 ( 5.528 3.192 -3.832) 7.445 2.727 ( -6.045 -3.490 -7.401) 10.173 3.237 ( 14.803 8.547 14.147) 22.188 3.410 ( 9.204 5.314 -3.871) 11.311 5.028 ( 25.006 14.437 5.864) 29.463 5.394 ( 0.445 0.257 22.947) 22.953 5.580 ( 1.085 0.627 -6.328) 6.451 6.417 ( 12.887 7.440 -7.690) 16.750 7.071 ( -13.565 -7.832 -7.495) 17.364 11.447 ( -6.358 -3.671 -0.162) 7.343 12.460 ( -21.301 -12.298 2.303) 24.703 12.782 ( -10.651 -6.149 1.181) 12.355 13.272 ( -8.672 -5.007 -1.300) 10.098 14.316 ( 5.056 2.919 -0.103) 5.839 15.397 ( 11.443 6.607 -2.787) 13.504 ======================= Grid point 974 (171/192) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.261 ( 2.218 1.281 -2.425) 3.527 2.562 ( -7.318 -4.225 -10.243) 13.279 3.546 ( 11.161 6.444 11.262) 17.116 3.606 ( 8.333 4.811 -1.534) 9.744 5.175 ( -9.804 -5.661 23.379) 25.976 5.626 ( 2.726 1.574 -6.436) 7.164 5.662 ( 19.582 11.306 10.242) 24.823 6.702 ( 4.592 2.651 -5.989) 7.999 6.879 ( 2.710 1.565 -13.069) 13.438 11.313 ( -5.285 -3.051 -0.190) 6.106 12.017 ( -15.497 -8.947 1.570) 17.963 12.528 ( -10.400 -6.005 0.687) 12.029 13.063 ( -8.716 -5.032 -0.524) 10.078 14.397 ( 2.034 1.174 -0.190) 2.356 15.641 ( 8.982 5.186 -1.993) 10.561 ======================= Grid point 976 (172/192) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.285 ( 0.090 0.052 -1.452) 1.456 2.400 ( -5.999 -3.464 -8.030) 10.605 3.757 ( 6.616 3.820 7.251) 10.533 3.834 ( 11.180 6.455 -4.851) 13.791 4.859 ( -15.439 -8.914 23.202) 29.260 5.696 ( 2.851 1.646 -4.789) 5.811 6.057 ( 13.135 7.584 7.105) 16.749 6.635 ( -3.844 -2.219 -7.518) 8.730 7.131 ( 11.106 6.412 -7.840) 15.031 11.188 ( -5.170 -2.985 -0.076) 5.970 11.748 ( -7.392 -4.268 0.833) 8.576 12.311 ( -7.630 -4.405 0.316) 8.816 12.878 ( -6.566 -3.791 -0.042) 7.582 14.422 ( 0.296 0.171 -0.178) 0.386 15.814 ( 5.567 3.214 -1.169) 6.534 ======================= Grid point 978 (173/192) ======================= q-point: ( 0.47 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.280 ( -0.267 -0.154 -0.506) 0.593 2.298 ( -2.371 -1.369 -2.915) 4.000 3.860 ( 2.146 1.239 2.493) 3.515 4.131 ( 13.760 7.944 -11.310) 19.503 4.488 ( -15.421 -8.903 18.123) 25.407 5.747 ( 1.207 0.697 -1.759) 2.245 6.269 ( 4.647 2.683 3.372) 6.337 6.572 ( -1.441 -0.832 -3.912) 4.251 7.316 ( 4.098 2.366 -2.599) 5.399 11.093 ( -2.295 -1.325 0.004) 2.650 11.645 ( -1.881 -1.086 0.237) 2.185 12.184 ( -2.805 -1.619 0.086) 3.240 12.769 ( -2.453 -1.416 0.046) 2.832 14.422 ( -0.103 -0.060 -0.070) 0.138 15.902 ( 1.877 1.084 -0.385) 2.201 ======================= Grid point 996 (174/192) ======================= q-point: ( 0.07 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.792 ( 9.026 15.633 0.000) 18.051 2.141 ( 8.196 14.196 0.000) 16.392 2.556 ( 12.456 21.574 0.000) 24.911 2.642 ( 10.922 18.917 -0.000) 21.844 3.799 ( 3.817 6.612 0.000) 7.634 5.207 ( 0.972 1.683 0.000) 1.944 5.650 ( 0.374 0.647 0.000) 0.747 5.877 ( 4.256 7.372 0.000) 8.513 8.137 ( -13.590 -23.539 0.000) 27.180 11.893 ( -4.901 -8.489 0.000) 9.802 13.213 ( -4.359 -7.550 0.000) 8.717 13.516 ( -5.558 -9.627 0.000) 11.116 13.599 ( -1.723 -2.985 0.000) 3.447 13.816 ( 8.990 15.571 0.000) 17.980 14.892 ( 0.570 0.988 0.000) 1.141 ======================= Grid point 998 (175/192) ======================= q-point: ( 0.13 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.081 ( 0.648 22.410 -6.394) 23.314 2.514 ( 22.072 4.114 8.755) 24.099 2.849 ( 2.801 9.109 8.885) 13.029 3.025 ( 11.410 11.321 -11.641) 19.846 4.142 ( 18.611 21.589 1.929) 28.569 5.232 ( 2.650 -3.216 3.314) 5.324 5.689 ( -1.425 8.681 -0.845) 8.837 6.045 ( 7.844 4.463 -0.442) 9.036 7.642 ( -16.288 -18.731 -1.061) 24.845 11.700 ( -6.807 -7.516 -0.038) 10.141 12.942 ( -9.769 -20.540 1.026) 22.768 13.304 ( -11.386 -1.916 1.453) 11.637 13.510 ( -2.973 -5.559 -0.962) 6.377 14.118 ( 6.082 13.896 -0.131) 15.169 14.978 ( 7.802 1.964 -1.727) 8.228 ======================= Grid point 1000 (176/192) ======================= q-point: ( 0.20 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.283 ( -2.711 20.969 -4.814) 21.684 2.766 ( -1.049 -2.593 -3.222) 4.267 3.048 ( 17.121 8.559 12.678) 22.959 3.290 ( 9.020 5.508 -4.894) 11.646 4.764 ( 23.123 20.795 3.446) 31.288 5.231 ( 4.166 -9.237 7.638) 12.689 5.765 ( -4.135 14.971 3.965) 16.029 6.262 ( 11.897 5.023 -5.891) 14.194 7.211 ( -13.594 -12.955 -4.174) 19.237 11.521 ( -6.167 -4.567 -0.122) 7.674 12.502 ( -11.680 -25.155 1.317) 27.766 13.063 ( -16.113 2.203 1.874) 16.371 13.378 ( -6.430 -4.100 -1.218) 7.723 14.297 ( 1.918 8.043 -0.044) 8.269 15.191 ( 14.003 -0.099 -2.468) 14.219 ======================= Grid point 1002 (177/192) ======================= q-point: ( 0.27 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.411 ( -5.553 18.174 -2.743) 19.201 2.646 ( -6.722 -2.834 -8.921) 11.524 3.408 ( 10.466 6.142 12.803) 17.640 3.505 ( 11.731 6.370 -2.114) 13.515 5.162 ( 0.012 -12.396 15.668) 19.979 5.293 ( 18.386 6.606 0.133) 19.538 5.860 ( -3.407 19.617 7.840) 21.399 6.572 ( 14.307 7.696 -8.881) 18.515 6.913 ( -7.657 -7.086 -8.709) 13.590 11.388 ( -5.524 -1.796 -0.229) 5.814 12.067 ( -9.641 -20.999 1.122) 23.133 12.786 ( -17.409 2.439 1.831) 17.674 13.202 ( -9.624 -2.069 -1.114) 9.906 14.369 ( 1.029 1.655 -0.163) 1.956 15.435 ( 14.686 -3.043 -2.089) 15.143 ======================= Grid point 1004 (178/192) ======================= q-point: ( 0.33 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.438 ( -5.993 4.352 -4.455) 8.643 2.525 ( -9.897 11.791 -6.413) 16.676 3.605 ( 10.645 0.981 7.132) 12.851 3.788 ( 7.565 11.458 -0.161) 13.731 4.948 ( -7.840 -14.644 20.437) 26.336 5.551 ( 10.146 -2.478 -4.153) 11.240 6.075 ( 2.865 20.259 8.500) 22.156 6.688 ( -4.109 -1.974 -6.799) 8.186 6.978 ( 13.261 6.216 -10.294) 17.901 11.269 ( -6.374 -1.325 -0.228) 6.515 11.767 ( -4.519 -12.252 0.719) 13.078 12.516 ( -15.283 2.583 1.510) 15.573 13.010 ( -10.103 -0.310 -0.802) 10.140 14.380 ( 1.431 -3.239 -0.195) 3.546 15.633 ( 12.698 -5.996 -1.408) 14.113 ======================= Grid point 1006 (179/192) ======================= q-point: ( 0.40 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.341 ( -4.227 -1.272 -4.814) 6.532 2.511 ( -11.952 20.245 -1.488) 23.557 3.812 ( 8.802 3.017 5.998) 11.070 4.007 ( 7.138 8.392 -8.751) 14.070 4.621 ( -12.163 -12.868 19.401) 26.266 5.660 ( 6.309 -3.724 -3.394) 8.073 6.299 ( 1.641 13.587 6.138) 14.999 6.609 ( -3.026 -0.196 -6.050) 6.768 7.234 ( 8.485 3.567 -5.119) 10.532 11.149 ( -5.114 -0.811 -0.089) 5.179 11.642 ( -0.861 -4.579 0.271) 4.667 12.319 ( -10.374 4.101 0.890) 11.190 12.858 ( -7.346 1.651 -0.409) 7.541 14.365 ( 2.442 -5.861 -0.118) 6.350 15.757 ( 9.728 -8.648 -0.701) 13.036 ======================= Grid point 1008 (180/192) ======================= q-point: ( 0.47 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.294 ( -0.688 1.192 0.000) 1.376 2.507 ( -12.130 21.010 0.000) 24.260 3.910 ( -2.028 3.513 0.000) 4.057 4.232 ( 5.542 -9.599 -0.000) 11.084 4.322 ( -2.579 4.466 0.000) 5.157 5.698 ( 2.910 -5.041 0.000) 5.820 6.386 ( -4.578 7.930 -0.000) 9.157 6.580 ( -0.925 1.602 0.000) 1.850 7.330 ( 0.607 -1.051 0.000) 1.213 11.096 ( -0.953 1.650 0.000) 1.905 11.615 ( 0.914 -1.583 0.000) 1.828 12.246 ( -4.141 7.173 0.000) 8.282 12.799 ( -2.497 4.325 0.000) 4.994 14.355 ( 3.614 -6.260 0.000) 7.228 15.800 ( 6.304 -10.919 0.000) 12.608 ======================= Grid point 1030 (181/192) ======================= q-point: ( 0.13 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.597 ( 12.713 22.019 0.000) 25.426 2.617 ( 4.368 7.565 0.000) 8.735 2.910 ( 1.256 2.176 0.000) 2.513 3.238 ( 4.579 7.930 -0.000) 9.157 4.665 ( 15.448 26.757 0.000) 30.896 5.139 ( -3.011 -5.215 0.000) 6.022 5.920 ( 7.075 12.254 -0.000) 14.150 6.144 ( 3.668 6.353 0.000) 7.336 7.268 ( -9.883 -17.118 0.000) 19.766 11.555 ( -3.613 -6.258 0.000) 7.227 12.470 ( -13.789 -23.883 0.000) 27.578 13.260 ( -2.373 -4.110 0.000) 4.746 13.379 ( -3.763 -6.518 0.000) 7.527 14.365 ( 5.118 8.864 0.000) 10.236 15.021 ( 1.721 2.980 0.000) 3.441 ======================= Grid point 1032 (182/192) ======================= q-point: ( 0.20 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.621 ( -3.872 -0.686 -2.441) 4.628 2.868 ( -7.700 24.256 -5.661) 26.071 3.242 ( 22.652 10.273 9.905) 26.772 3.355 ( 4.727 1.207 -1.618) 5.140 5.021 ( -1.095 -10.262 1.795) 10.475 5.140 ( 12.387 13.818 3.024) 18.802 6.117 ( -2.290 18.842 9.807) 21.365 6.381 ( 15.130 6.927 -9.604) 19.213 6.965 ( -7.865 -10.631 -3.008) 13.562 11.453 ( -3.318 -1.803 -0.139) 3.779 12.012 ( -10.407 -21.979 0.405) 24.321 13.091 ( -13.604 0.569 1.893) 13.746 13.274 ( -1.564 -6.465 -1.336) 6.784 14.447 ( -4.123 5.962 0.059) 7.249 15.124 ( 11.413 -5.930 -1.158) 12.914 ======================= Grid point 1034 (183/192) ======================= q-point: ( 0.27 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.517 ( -4.598 -3.042 -5.892) 8.069 2.967 ( -11.764 28.438 -2.957) 30.917 3.444 ( 7.111 -0.298 5.137) 8.778 3.723 ( 15.631 12.739 3.197) 20.416 4.866 ( -2.078 -14.871 9.025) 17.519 5.384 ( 7.308 1.543 -0.961) 7.531 6.283 ( -1.414 20.491 11.054) 23.326 6.708 ( 5.414 3.410 -6.641) 9.222 6.815 ( 5.904 -0.196 -9.134) 10.878 11.376 ( -5.743 0.399 -0.384) 5.770 11.691 ( -3.429 -14.818 0.493) 15.217 12.834 ( -16.188 2.248 2.746) 16.573 13.165 ( -5.783 -2.213 -1.926) 6.485 14.378 ( -5.610 -0.645 -0.071) 5.648 15.276 ( 15.433 -12.228 -1.156) 19.724 ======================= Grid point 1036 (184/192) ======================= q-point: ( 0.33 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.414 ( -4.784 -0.363 -5.874) 7.585 3.029 ( -14.972 30.018 -1.397) 33.574 3.614 ( 12.440 -0.403 5.655) 13.671 4.030 ( 4.580 11.190 -2.845) 12.421 4.648 ( -5.582 -12.997 14.529) 20.277 5.488 ( 7.081 -4.239 -3.826) 9.097 6.460 ( -1.188 17.030 8.797) 19.204 6.663 ( -2.946 -0.198 -5.706) 6.424 7.093 ( 12.057 4.627 -7.198) 14.785 11.251 ( -6.899 -0.620 -0.320) 6.934 11.586 ( 1.322 -5.030 0.208) 5.205 12.593 ( -14.197 4.791 2.625) 15.212 13.035 ( -8.374 2.367 -1.875) 8.902 14.268 ( -1.505 -7.268 -0.039) 7.422 15.402 ( 15.033 -16.234 -0.761) 22.138 ======================= Grid point 1038 (185/192) ======================= q-point: ( 0.40 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.351 ( -3.494 2.700 -2.344) 4.999 3.055 ( -17.186 30.893 -0.437) 35.355 3.860 ( 15.359 -1.227 5.441) 16.341 4.078 ( -4.950 -2.661 -8.270) 9.998 4.468 ( -6.224 1.802 9.921) 11.850 5.552 ( 6.228 -7.131 -1.945) 9.666 6.569 ( -3.803 12.353 5.068) 13.884 6.629 ( -2.113 2.030 -4.209) 5.129 7.274 ( 5.153 0.259 -2.449) 5.711 11.159 ( -3.818 1.917 -0.113) 4.273 11.580 ( 1.152 -1.812 0.007) 2.147 12.452 ( -9.071 8.491 1.145) 12.477 12.940 ( -6.743 6.335 -0.819) 9.289 14.194 ( 3.596 -10.149 0.003) 10.767 15.471 ( 12.913 -18.962 -0.263) 22.943 ======================= Grid point 1062 (186/192) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.544 ( -2.251 -3.898 0.000) 4.501 3.367 ( 0.755 1.308 -0.000) 1.511 3.390 ( 9.405 16.290 0.000) 18.810 3.501 ( 12.067 20.900 0.000) 24.133 4.798 ( -6.463 -11.194 0.000) 12.926 5.327 ( 2.686 4.652 -0.000) 5.372 6.480 ( 7.526 13.035 -0.000) 15.052 6.573 ( 8.253 14.295 0.000) 16.506 6.791 ( -3.539 -6.130 0.000) 7.078 11.445 ( 0.322 0.558 0.000) 0.645 11.629 ( -8.619 -14.929 0.000) 17.238 13.070 ( -3.056 -5.294 0.000) 6.113 13.129 ( -2.710 -4.694 0.000) 5.421 14.502 ( -1.091 -1.890 0.000) 2.183 14.993 ( -2.936 -5.085 0.000) 5.872 ======================= Grid point 1064 (187/192) ======================= q-point: ( 0.27 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.486 ( -2.391 0.549 -3.154) 3.996 3.415 ( 4.707 0.081 6.005) 7.630 3.587 ( -8.334 27.937 -6.171) 29.799 3.981 ( 16.228 12.000 2.849) 20.382 4.578 ( -3.505 -12.593 4.406) 13.795 5.367 ( 1.896 -2.889 -1.472) 3.756 6.657 ( -1.094 13.851 9.460) 16.809 6.705 ( -2.318 1.070 -3.534) 4.359 6.913 ( 13.812 6.384 -7.432) 16.934 11.366 ( -7.374 -2.784 -0.400) 7.893 11.502 ( 3.266 -2.630 0.302) 4.204 12.880 ( -12.826 1.866 3.073) 13.320 13.103 ( 1.601 -3.185 -2.743) 4.498 14.351 ( -12.189 -2.002 0.154) 12.353 14.958 ( 11.494 -17.905 -0.456) 21.282 ======================= Grid point 1066 (188/192) ======================= q-point: ( 0.33 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.465 ( -3.797 5.633 -3.214) 7.515 3.529 ( 9.802 -4.542 6.288) 12.500 3.689 ( -12.636 28.605 -3.999) 31.527 4.172 ( -3.733 1.463 -2.572) 4.763 4.521 ( 4.200 2.423 8.363) 9.667 5.364 ( 4.580 -8.145 -2.812) 9.758 6.679 ( -1.226 1.877 -1.140) 2.515 6.765 ( -3.431 12.531 4.173) 13.645 7.158 ( 8.693 1.685 -4.297) 9.842 11.256 ( -4.427 1.555 -0.241) 4.698 11.536 ( 2.011 -1.061 0.047) 2.274 12.703 ( -10.361 5.271 2.413) 11.873 13.106 ( -2.418 5.203 -2.196) 6.143 14.111 ( -7.477 -7.246 0.260) 10.415 14.992 ( 15.232 -23.195 -0.317) 27.751 ======================= Grid point 1068 (189/192) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.461 ( -4.615 7.993 0.000) 9.230 3.609 ( 5.899 -10.217 0.000) 11.798 3.726 ( -13.918 24.107 0.000) 27.837 4.103 ( -2.513 4.353 0.000) 5.026 4.596 ( -3.941 6.826 0.000) 7.882 5.364 ( 6.365 -11.024 0.000) 12.729 6.680 ( -1.538 2.664 -0.000) 3.077 6.799 ( -5.803 10.051 0.000) 11.606 7.245 ( 1.734 -3.003 0.000) 3.468 11.227 ( -2.613 4.525 0.000) 5.225 11.547 ( 1.020 -1.767 0.000) 2.040 12.637 ( -4.989 8.640 -0.000) 9.977 13.114 ( -5.884 10.192 0.000) 11.769 13.998 ( 4.142 -7.174 0.000) 8.284 15.009 ( 14.580 -25.254 0.000) 29.160 ======================= Grid point 1096 (190/192) ======================= q-point: ( 0.27 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.544 ( 2.790 4.833 0.000) 5.581 3.374 ( -2.031 -3.517 0.000) 4.062 4.095 ( 10.155 17.589 0.000) 20.310 4.183 ( 3.322 5.753 0.000) 6.643 4.417 ( 0.753 1.305 0.000) 1.507 5.276 ( -3.334 -5.774 -0.000) 6.667 6.701 ( 0.568 0.984 0.000) 1.137 6.902 ( 3.983 6.899 -0.000) 7.966 7.048 ( 3.973 6.881 0.000) 7.945 11.313 ( -0.586 -1.015 0.000) 1.172 11.505 ( 0.416 0.721 0.000) 0.832 12.856 ( -2.554 -4.423 0.000) 5.107 13.117 ( 3.360 5.820 0.000) 6.720 14.262 ( -5.055 -8.755 0.000) 10.109 14.616 ( -7.233 -12.527 0.000) 14.465 ======================= Grid point 1098 (191/192) ======================= q-point: ( 0.33 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.648 ( -2.527 12.200 -0.954) 12.495 3.289 ( 5.038 -15.742 1.258) 16.576 4.177 ( -2.078 0.957 -0.907) 2.461 4.287 ( -11.314 26.548 -0.464) 28.862 4.639 ( 9.240 5.945 2.530) 11.275 5.147 ( 1.129 -13.210 -1.192) 13.311 6.723 ( -0.253 2.001 -0.337) 2.045 6.976 ( -3.114 8.085 1.644) 8.818 7.161 ( 4.484 -1.429 -1.465) 4.929 11.321 ( -1.518 4.605 -0.069) 4.849 11.504 ( 0.854 -2.587 0.021) 2.725 12.769 ( -3.673 0.856 0.532) 3.809 13.282 ( 2.026 11.684 -0.629) 11.875 14.006 ( -11.813 -2.120 0.258) 12.005 14.494 ( 12.078 -24.165 -0.115) 27.016 ======================= Grid point 1128 (192/192) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.948 ( -7.378 -14.756 0.000) 16.498 2.948 ( 7.378 14.756 0.000) 16.498 4.189 ( -0.000 -0.000 0.000) 0.000 4.699 ( -1.639 -3.278 0.000) 3.665 4.699 ( 1.639 3.278 0.000) 3.665 4.883 ( 0.000 -0.000 0.000) 0.000 6.746 ( 0.000 -0.000 0.000) 0.000 7.101 ( -1.966 -3.932 0.000) 4.396 7.101 ( 1.966 3.932 0.000) 4.396 11.425 ( -2.223 -4.445 0.000) 4.970 11.425 ( 2.223 4.445 0.000) 4.970 12.769 ( 0.000 -0.000 0.000) 0.000 13.456 ( -0.000 -0.000 0.000) 0.000 14.089 ( -5.600 -11.200 0.000) 12.522 14.089 ( 5.600 11.200 0.000) 12.522 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/27000 10.0 4661.132 4661.132 3435.710 0.000 0.000 0.000 3/27000 20.0 1195.948 1195.948 681.341 -0.000 0.000 0.000 3/27000 30.0 444.298 444.298 258.679 -0.000 0.000 0.000 3/27000 40.0 224.007 224.007 134.273 -0.000 0.000 0.000 3/27000 50.0 136.241 136.241 82.924 -0.000 0.000 0.000 3/27000 60.0 94.449 94.449 57.908 -0.000 0.000 0.000 3/27000 70.0 71.475 71.475 43.969 -0.000 0.000 0.000 3/27000 80.0 57.352 57.352 35.326 -0.000 0.000 0.000 3/27000 90.0 47.909 47.909 29.512 -0.000 0.000 0.000 3/27000 100.0 41.191 41.191 25.352 -0.000 0.000 0.000 3/27000 110.0 36.180 36.180 22.235 -0.000 0.000 0.000 3/27000 120.0 32.306 32.306 19.814 -0.000 0.000 0.000 3/27000 130.0 29.223 29.223 17.881 -0.000 0.000 0.000 3/27000 140.0 26.711 26.711 16.302 -0.000 0.000 0.000 3/27000 150.0 24.624 24.624 14.988 -0.000 0.000 0.000 3/27000 160.0 22.861 22.861 13.878 -0.000 0.000 0.000 3/27000 170.0 21.352 21.352 12.927 -0.000 0.000 0.000 3/27000 180.0 20.043 20.043 12.104 -0.000 0.000 0.000 3/27000 190.0 18.896 18.896 11.384 -0.000 0.000 0.000 3/27000 200.0 17.881 17.881 10.748 -0.000 0.000 0.000 3/27000 210.0 16.977 16.977 10.183 -0.000 0.000 0.000 3/27000 220.0 16.165 16.165 9.676 -0.000 0.000 0.000 3/27000 230.0 15.432 15.432 9.220 -0.000 0.000 0.000 3/27000 240.0 14.765 14.765 8.806 -0.000 0.000 0.000 3/27000 250.0 14.156 14.156 8.429 -0.000 0.000 0.000 3/27000 260.0 13.598 13.598 8.085 -0.000 0.000 0.000 3/27000 270.0 13.083 13.083 7.768 -0.000 0.000 0.000 3/27000 280.0 12.608 12.608 7.476 -0.000 0.000 0.000 3/27000 290.0 12.167 12.167 7.206 -0.000 0.000 0.000 3/27000 300.0 11.757 11.757 6.956 -0.000 0.000 0.000 3/27000 310.0 11.374 11.374 6.722 -0.000 0.000 0.000 3/27000 320.0 11.016 11.016 6.504 0.000 0.000 0.000 3/27000 330.0 10.680 10.680 6.301 0.000 0.000 0.000 3/27000 340.0 10.364 10.364 6.110 0.000 0.000 0.000 3/27000 350.0 10.067 10.067 5.930 0.000 0.000 0.000 3/27000 360.0 9.787 9.787 5.761 0.000 0.000 0.000 3/27000 370.0 9.522 9.522 5.601 0.000 0.000 0.000 3/27000 380.0 9.272 9.272 5.451 0.000 0.000 0.000 3/27000 390.0 9.034 9.034 5.308 0.000 0.000 0.000 3/27000 400.0 8.808 8.808 5.172 0.000 0.000 0.000 3/27000 410.0 8.594 8.594 5.044 0.000 0.000 0.000 3/27000 420.0 8.390 8.390 4.922 0.000 0.000 0.000 3/27000 430.0 8.195 8.195 4.806 0.000 0.000 0.000 3/27000 440.0 8.009 8.009 4.695 0.000 0.000 0.000 3/27000 450.0 7.832 7.832 4.589 0.000 0.000 0.000 3/27000 460.0 7.662 7.662 4.488 0.000 0.000 0.000 3/27000 470.0 7.500 7.500 4.391 0.000 0.000 0.000 3/27000 480.0 7.344 7.344 4.299 0.000 0.000 0.000 3/27000 490.0 7.195 7.195 4.210 0.000 0.000 0.000 3/27000 500.0 7.051 7.051 4.125 0.000 0.000 0.000 3/27000 510.0 6.914 6.914 4.043 0.000 0.000 0.000 3/27000 520.0 6.781 6.781 3.965 0.000 0.000 0.000 3/27000 530.0 6.654 6.654 3.889 0.000 0.000 0.000 3/27000 540.0 6.531 6.531 3.817 0.000 0.000 0.000 3/27000 550.0 6.413 6.413 3.747 0.000 0.000 0.000 3/27000 560.0 6.299 6.299 3.679 0.000 0.000 0.000 3/27000 570.0 6.189 6.189 3.614 0.000 0.000 0.000 3/27000 580.0 6.082 6.082 3.552 0.000 0.000 0.000 3/27000 590.0 5.980 5.980 3.491 0.000 0.000 0.000 3/27000 600.0 5.880 5.880 3.433 0.000 0.000 0.000 3/27000 610.0 5.784 5.784 3.376 0.000 0.000 0.000 3/27000 620.0 5.692 5.692 3.321 0.000 0.000 0.000 3/27000 630.0 5.602 5.602 3.268 0.000 0.000 0.000 3/27000 640.0 5.514 5.514 3.217 0.000 0.000 0.000 3/27000 650.0 5.430 5.430 3.167 0.000 0.000 0.000 3/27000 660.0 5.348 5.348 3.119 0.000 0.000 0.000 3/27000 670.0 5.269 5.269 3.072 0.000 0.000 0.000 3/27000 680.0 5.191 5.191 3.027 0.000 0.000 0.000 3/27000 690.0 5.116 5.116 2.983 0.000 0.000 0.000 3/27000 700.0 5.044 5.044 2.940 0.000 0.000 0.000 3/27000 710.0 4.973 4.973 2.899 0.000 0.000 0.000 3/27000 720.0 4.904 4.904 2.858 0.000 0.000 0.000 3/27000 730.0 4.837 4.837 2.819 0.000 0.000 0.000 3/27000 740.0 4.772 4.772 2.781 0.000 0.000 0.000 3/27000 750.0 4.709 4.709 2.744 0.000 0.000 0.000 3/27000 760.0 4.647 4.647 2.707 0.000 0.000 0.000 3/27000 770.0 4.587 4.587 2.672 0.000 0.000 0.000 3/27000 780.0 4.528 4.528 2.638 0.000 0.000 0.000 3/27000 790.0 4.471 4.471 2.604 0.000 0.000 0.000 3/27000 800.0 4.415 4.415 2.572 0.000 0.000 0.000 3/27000 810.0 4.361 4.361 2.540 0.000 0.000 0.000 3/27000 820.0 4.308 4.308 2.509 0.000 0.000 0.000 3/27000 830.0 4.256 4.256 2.479 0.000 0.000 0.000 3/27000 840.0 4.206 4.206 2.449 0.000 0.000 0.000 3/27000 850.0 4.157 4.157 2.420 0.000 0.000 0.000 3/27000 860.0 4.108 4.108 2.392 0.000 0.000 0.000 3/27000 870.0 4.061 4.061 2.365 0.000 0.000 0.000 3/27000 880.0 4.015 4.015 2.338 0.000 0.000 0.000 3/27000 890.0 3.970 3.970 2.311 0.000 0.000 0.000 3/27000 900.0 3.926 3.926 2.286 0.000 0.000 0.000 3/27000 910.0 3.883 3.883 2.261 0.000 0.000 0.000 3/27000 920.0 3.841 3.841 2.236 0.000 0.000 0.000 3/27000 930.0 3.800 3.800 2.212 0.000 0.000 0.000 3/27000 940.0 3.760 3.760 2.188 0.000 0.000 0.000 3/27000 950.0 3.720 3.720 2.165 0.000 0.000 0.000 3/27000 960.0 3.682 3.682 2.143 0.000 0.000 0.000 3/27000 970.0 3.644 3.644 2.121 0.000 0.000 0.000 3/27000 980.0 3.607 3.607 2.099 0.000 0.000 0.000 3/27000 990.0 3.571 3.571 2.078 0.000 0.000 0.000 3/27000 1000.0 3.535 3.535 2.057 0.000 0.000 0.000 3/27000 Thermal conductivity related properties were written into "kappa-m15158.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:09:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|