----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 20:56:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 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 3.869935970800024 0.000000000000000 0.000000000000000 b -1.934967985400012 3.351462861732014 0.000000000000000 c 0.000000000000000 0.000000000000000 6.666648710000000 Atomic positions (fractional): *1 O 0.33333333333333 0.66666666666667 0.37040259641435 15.999 2 O 0.66666666666667 0.33333333333333 0.62959740358565 15.999 *3 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 *4 Sm 0.33333333333333 0.66666666666667 0.71928148419267 150.360 5 Sm 0.66666666666667 0.33333333333333 0.28071851580733 150.360 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.869935970800024 0.000000000000000 0.000000000000000 b -1.934967985400012 3.351462861732014 0.000000000000000 c 0.000000000000000 0.000000000000000 6.666648710000000 Atomic positions (fractional): *1 O 0.33333333333333 0.66666666666667 0.37040259641435 15.999 > 1 2 O 0.66666666666667 0.33333333333333 0.62959740358565 15.999 > 2 *3 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 3 *4 Sm 0.33333333333333 0.66666666666667 0.71928148419267 150.360 > 4 5 Sm 0.66666666666667 0.33333333333333 0.28071851580733 150.360 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.609807912400072 0.000000000000000 0.000000000000000 b -5.804903956200036 10.054388585196042 0.000000000000000 c 0.000000000000000 0.000000000000000 13.333297419999999 Atomic positions (fractional): *1 O 0.11111111111111 0.22222222222222 0.18520129820717 15.999 > 1 2 O 0.44444444444444 0.22222222222222 0.18520129820717 15.999 > 1 3 O 0.77777777777778 0.22222222222222 0.18520129820717 15.999 > 1 4 O 0.11111111111111 0.55555555555556 0.18520129820717 15.999 > 1 5 O 0.44444444444444 0.55555555555556 0.18520129820717 15.999 > 1 6 O 0.77777777777778 0.55555555555556 0.18520129820717 15.999 > 1 7 O 0.11111111111111 0.88888888888889 0.18520129820717 15.999 > 1 8 O 0.44444444444444 0.88888888888889 0.18520129820717 15.999 > 1 9 O 0.77777777777778 0.88888888888889 0.18520129820717 15.999 > 1 10 O 0.11111111111111 0.22222222222222 0.68520129820717 15.999 > 1 11 O 0.44444444444444 0.22222222222222 0.68520129820717 15.999 > 1 12 O 0.77777777777778 0.22222222222222 0.68520129820717 15.999 > 1 13 O 0.11111111111111 0.55555555555556 0.68520129820717 15.999 > 1 14 O 0.44444444444444 0.55555555555556 0.68520129820717 15.999 > 1 15 O 0.77777777777778 0.55555555555556 0.68520129820717 15.999 > 1 16 O 0.11111111111111 0.88888888888889 0.68520129820717 15.999 > 1 17 O 0.44444444444444 0.88888888888889 0.68520129820717 15.999 > 1 18 O 0.77777777777778 0.88888888888889 0.68520129820717 15.999 > 1 19 O 0.22222222222222 0.11111111111111 0.31479870179283 15.999 > 2 20 O 0.55555555555556 0.11111111111111 0.31479870179283 15.999 > 2 21 O 0.88888888888889 0.11111111111111 0.31479870179283 15.999 > 2 22 O 0.22222222222222 0.44444444444444 0.31479870179283 15.999 > 2 23 O 0.55555555555556 0.44444444444444 0.31479870179283 15.999 > 2 24 O 0.88888888888889 0.44444444444444 0.31479870179283 15.999 > 2 25 O 0.22222222222222 0.77777777777778 0.31479870179283 15.999 > 2 26 O 0.55555555555556 0.77777777777778 0.31479870179283 15.999 > 2 27 O 0.88888888888889 0.77777777777778 0.31479870179283 15.999 > 2 28 O 0.22222222222222 0.11111111111111 0.81479870179283 15.999 > 2 29 O 0.55555555555556 0.11111111111111 0.81479870179283 15.999 > 2 30 O 0.88888888888889 0.11111111111111 0.81479870179283 15.999 > 2 31 O 0.22222222222222 0.44444444444444 0.81479870179283 15.999 > 2 32 O 0.55555555555556 0.44444444444444 0.81479870179283 15.999 > 2 33 O 0.88888888888889 0.44444444444444 0.81479870179283 15.999 > 2 34 O 0.22222222222222 0.77777777777778 0.81479870179283 15.999 > 2 35 O 0.55555555555556 0.77777777777778 0.81479870179283 15.999 > 2 36 O 0.88888888888889 0.77777777777778 0.81479870179283 15.999 > 2 *37 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 3 38 S 0.33333333333333 0.00000000000000 0.00000000000000 32.065 > 3 39 S 0.66666666666667 0.00000000000000 0.00000000000000 32.065 > 3 40 S 0.00000000000000 0.33333333333333 0.00000000000000 32.065 > 3 41 S 0.33333333333333 0.33333333333333 0.00000000000000 32.065 > 3 42 S 0.66666666666667 0.33333333333333 0.00000000000000 32.065 > 3 43 S 0.00000000000000 0.66666666666667 0.00000000000000 32.065 > 3 44 S 0.33333333333333 0.66666666666667 0.00000000000000 32.065 > 3 45 S 0.66666666666667 0.66666666666667 0.00000000000000 32.065 > 3 46 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 3 47 S 0.33333333333333 0.00000000000000 0.50000000000000 32.065 > 3 48 S 0.66666666666667 0.00000000000000 0.50000000000000 32.065 > 3 49 S 0.00000000000000 0.33333333333333 0.50000000000000 32.065 > 3 50 S 0.33333333333333 0.33333333333333 0.50000000000000 32.065 > 3 51 S 0.66666666666667 0.33333333333333 0.50000000000000 32.065 > 3 52 S 0.00000000000000 0.66666666666667 0.50000000000000 32.065 > 3 53 S 0.33333333333333 0.66666666666667 0.50000000000000 32.065 > 3 54 S 0.66666666666667 0.66666666666667 0.50000000000000 32.065 > 3 *55 Sm 0.11111111111111 0.22222222222222 0.35964074209634 150.360 > 4 56 Sm 0.44444444444444 0.22222222222222 0.35964074209634 150.360 > 4 57 Sm 0.77777777777778 0.22222222222222 0.35964074209634 150.360 > 4 58 Sm 0.11111111111111 0.55555555555556 0.35964074209634 150.360 > 4 59 Sm 0.44444444444444 0.55555555555556 0.35964074209634 150.360 > 4 60 Sm 0.77777777777778 0.55555555555556 0.35964074209634 150.360 > 4 61 Sm 0.11111111111111 0.88888888888889 0.35964074209634 150.360 > 4 62 Sm 0.44444444444444 0.88888888888889 0.35964074209634 150.360 > 4 63 Sm 0.77777777777778 0.88888888888889 0.35964074209634 150.360 > 4 64 Sm 0.11111111111111 0.22222222222222 0.85964074209634 150.360 > 4 65 Sm 0.44444444444444 0.22222222222222 0.85964074209634 150.360 > 4 66 Sm 0.77777777777778 0.22222222222222 0.85964074209634 150.360 > 4 67 Sm 0.11111111111111 0.55555555555556 0.85964074209634 150.360 > 4 68 Sm 0.44444444444444 0.55555555555556 0.85964074209634 150.360 > 4 69 Sm 0.77777777777778 0.55555555555556 0.85964074209634 150.360 > 4 70 Sm 0.11111111111111 0.88888888888889 0.85964074209634 150.360 > 4 71 Sm 0.44444444444444 0.88888888888889 0.85964074209634 150.360 > 4 72 Sm 0.77777777777778 0.88888888888889 0.85964074209634 150.360 > 4 73 Sm 0.22222222222222 0.11111111111111 0.14035925790366 150.360 > 5 74 Sm 0.55555555555556 0.11111111111111 0.14035925790366 150.360 > 5 75 Sm 0.88888888888889 0.11111111111111 0.14035925790366 150.360 > 5 76 Sm 0.22222222222222 0.44444444444444 0.14035925790366 150.360 > 5 77 Sm 0.55555555555556 0.44444444444444 0.14035925790366 150.360 > 5 78 Sm 0.88888888888889 0.44444444444444 0.14035925790366 150.360 > 5 79 Sm 0.22222222222222 0.77777777777778 0.14035925790366 150.360 > 5 80 Sm 0.55555555555556 0.77777777777778 0.14035925790366 150.360 > 5 81 Sm 0.88888888888889 0.77777777777778 0.14035925790366 150.360 > 5 82 Sm 0.22222222222222 0.11111111111111 0.64035925790366 150.360 > 5 83 Sm 0.55555555555556 0.11111111111111 0.64035925790366 150.360 > 5 84 Sm 0.88888888888889 0.11111111111111 0.64035925790366 150.360 > 5 85 Sm 0.22222222222222 0.44444444444444 0.64035925790366 150.360 > 5 86 Sm 0.55555555555556 0.44444444444444 0.64035925790366 150.360 > 5 87 Sm 0.88888888888889 0.44444444444444 0.64035925790366 150.360 > 5 88 Sm 0.22222222222222 0.77777777777778 0.64035925790366 150.360 > 5 89 Sm 0.55555555555556 0.77777777777778 0.64035925790366 150.360 > 5 90 Sm 0.88888888888889 0.77777777777778 0.64035925790366 150.360 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.4033668 0.0000000 0.0000000 0.0000000 5.4033668 0.0000000 0.0000000 0.0000000 5.3168310 -------------------------- Born effective charges -------------------------- 1 O -2.7342774 -0.0000000 0.0000000 0.0000000 -2.7342774 0.0000000 0.0000000 0.0000000 -2.7599099 2 O -2.7342774 -0.0000000 0.0000000 0.0000000 -2.7342774 0.0000000 0.0000000 0.0000000 -2.7599099 3 S -2.2292172 -0.0000000 0.0000000 0.0000000 -2.2292172 0.0000000 0.0000000 0.0000000 -2.3385760 4 Sm 3.8488860 0.0000000 0.0000000 0.0000000 3.8488860 0.0000000 0.0000000 0.0000000 3.9291979 5 Sm 3.8488860 0.0000000 0.0000000 0.0000000 3.8488860 0.0000000 0.0000000 0.0000000 3.9291979 ---------------------------------------------------------------------------- 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: 172 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: 0.091 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.097 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 270/270 Permutation basis: 2400/2400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 224 Number of blocks in projector: 172 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 2026-01-07 20:56:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:56:52]------------------------- 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 3.869935970800024 0.000000000000000 0.000000000000000 b -1.934967985400012 3.351462861732014 0.000000000000000 c 0.000000000000000 0.000000000000000 6.666648710000000 Atomic positions (fractional): 1 O 0.33333333333333 0.66666666666667 0.37040259641435 15.999 2 O 0.66666666666667 0.33333333333333 0.62959740358565 15.999 3 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 4 Sm 0.33333333333333 0.66666666666667 0.71928148419267 150.360 5 Sm 0.66666666666667 0.33333333333333 0.28071851580733 150.360 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.609807912400072 0.000000000000000 0.000000000000000 b -5.804903956200036 10.054388585196042 0.000000000000000 c 0.000000000000000 0.000000000000000 13.333297419999999 Atomic positions (fractional): 1 O 0.11111111111111 0.22222222222222 0.18520129820717 15.999 > 1 2 O 0.44444444444444 0.22222222222222 0.18520129820717 15.999 > 1 3 O 0.77777777777778 0.22222222222222 0.18520129820717 15.999 > 1 4 O 0.11111111111111 0.55555555555556 0.18520129820717 15.999 > 1 5 O 0.44444444444444 0.55555555555556 0.18520129820717 15.999 > 1 6 O 0.77777777777778 0.55555555555556 0.18520129820717 15.999 > 1 7 O 0.11111111111111 0.88888888888889 0.18520129820717 15.999 > 1 8 O 0.44444444444444 0.88888888888889 0.18520129820717 15.999 > 1 9 O 0.77777777777778 0.88888888888889 0.18520129820717 15.999 > 1 10 O 0.11111111111111 0.22222222222222 0.68520129820717 15.999 > 1 11 O 0.44444444444444 0.22222222222222 0.68520129820717 15.999 > 1 12 O 0.77777777777778 0.22222222222222 0.68520129820717 15.999 > 1 13 O 0.11111111111111 0.55555555555556 0.68520129820717 15.999 > 1 14 O 0.44444444444444 0.55555555555556 0.68520129820717 15.999 > 1 15 O 0.77777777777778 0.55555555555556 0.68520129820717 15.999 > 1 16 O 0.11111111111111 0.88888888888889 0.68520129820717 15.999 > 1 17 O 0.44444444444444 0.88888888888889 0.68520129820717 15.999 > 1 18 O 0.77777777777778 0.88888888888889 0.68520129820717 15.999 > 1 19 O 0.22222222222222 0.11111111111111 0.31479870179283 15.999 > 19 20 O 0.55555555555556 0.11111111111111 0.31479870179283 15.999 > 19 21 O 0.88888888888889 0.11111111111111 0.31479870179283 15.999 > 19 22 O 0.22222222222222 0.44444444444444 0.31479870179283 15.999 > 19 23 O 0.55555555555556 0.44444444444444 0.31479870179283 15.999 > 19 24 O 0.88888888888889 0.44444444444444 0.31479870179283 15.999 > 19 25 O 0.22222222222222 0.77777777777778 0.31479870179283 15.999 > 19 26 O 0.55555555555556 0.77777777777778 0.31479870179283 15.999 > 19 27 O 0.88888888888889 0.77777777777778 0.31479870179283 15.999 > 19 28 O 0.22222222222222 0.11111111111111 0.81479870179283 15.999 > 19 29 O 0.55555555555556 0.11111111111111 0.81479870179283 15.999 > 19 30 O 0.88888888888889 0.11111111111111 0.81479870179283 15.999 > 19 31 O 0.22222222222222 0.44444444444444 0.81479870179283 15.999 > 19 32 O 0.55555555555556 0.44444444444444 0.81479870179283 15.999 > 19 33 O 0.88888888888889 0.44444444444444 0.81479870179283 15.999 > 19 34 O 0.22222222222222 0.77777777777778 0.81479870179283 15.999 > 19 35 O 0.55555555555556 0.77777777777778 0.81479870179283 15.999 > 19 36 O 0.88888888888889 0.77777777777778 0.81479870179283 15.999 > 19 37 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 37 38 S 0.33333333333333 0.00000000000000 0.00000000000000 32.065 > 37 39 S 0.66666666666667 0.00000000000000 0.00000000000000 32.065 > 37 40 S 0.00000000000000 0.33333333333333 0.00000000000000 32.065 > 37 41 S 0.33333333333333 0.33333333333333 0.00000000000000 32.065 > 37 42 S 0.66666666666667 0.33333333333333 0.00000000000000 32.065 > 37 43 S 0.00000000000000 0.66666666666667 0.00000000000000 32.065 > 37 44 S 0.33333333333333 0.66666666666667 0.00000000000000 32.065 > 37 45 S 0.66666666666667 0.66666666666667 0.00000000000000 32.065 > 37 46 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 37 47 S 0.33333333333333 0.00000000000000 0.50000000000000 32.065 > 37 48 S 0.66666666666667 0.00000000000000 0.50000000000000 32.065 > 37 49 S 0.00000000000000 0.33333333333333 0.50000000000000 32.065 > 37 50 S 0.33333333333333 0.33333333333333 0.50000000000000 32.065 > 37 51 S 0.66666666666667 0.33333333333333 0.50000000000000 32.065 > 37 52 S 0.00000000000000 0.66666666666667 0.50000000000000 32.065 > 37 53 S 0.33333333333333 0.66666666666667 0.50000000000000 32.065 > 37 54 S 0.66666666666667 0.66666666666667 0.50000000000000 32.065 > 37 55 Sm 0.11111111111111 0.22222222222222 0.35964074209634 150.360 > 55 56 Sm 0.44444444444444 0.22222222222222 0.35964074209634 150.360 > 55 57 Sm 0.77777777777778 0.22222222222222 0.35964074209634 150.360 > 55 58 Sm 0.11111111111111 0.55555555555556 0.35964074209634 150.360 > 55 59 Sm 0.44444444444444 0.55555555555556 0.35964074209634 150.360 > 55 60 Sm 0.77777777777778 0.55555555555556 0.35964074209634 150.360 > 55 61 Sm 0.11111111111111 0.88888888888889 0.35964074209634 150.360 > 55 62 Sm 0.44444444444444 0.88888888888889 0.35964074209634 150.360 > 55 63 Sm 0.77777777777778 0.88888888888889 0.35964074209634 150.360 > 55 64 Sm 0.11111111111111 0.22222222222222 0.85964074209634 150.360 > 55 65 Sm 0.44444444444444 0.22222222222222 0.85964074209634 150.360 > 55 66 Sm 0.77777777777778 0.22222222222222 0.85964074209634 150.360 > 55 67 Sm 0.11111111111111 0.55555555555556 0.85964074209634 150.360 > 55 68 Sm 0.44444444444444 0.55555555555556 0.85964074209634 150.360 > 55 69 Sm 0.77777777777778 0.55555555555556 0.85964074209634 150.360 > 55 70 Sm 0.11111111111111 0.88888888888889 0.85964074209634 150.360 > 55 71 Sm 0.44444444444444 0.88888888888889 0.85964074209634 150.360 > 55 72 Sm 0.77777777777778 0.88888888888889 0.85964074209634 150.360 > 55 73 Sm 0.22222222222222 0.11111111111111 0.14035925790366 150.360 > 73 74 Sm 0.55555555555556 0.11111111111111 0.14035925790366 150.360 > 73 75 Sm 0.88888888888889 0.11111111111111 0.14035925790366 150.360 > 73 76 Sm 0.22222222222222 0.44444444444444 0.14035925790366 150.360 > 73 77 Sm 0.55555555555556 0.44444444444444 0.14035925790366 150.360 > 73 78 Sm 0.88888888888889 0.44444444444444 0.14035925790366 150.360 > 73 79 Sm 0.22222222222222 0.77777777777778 0.14035925790366 150.360 > 73 80 Sm 0.55555555555556 0.77777777777778 0.14035925790366 150.360 > 73 81 Sm 0.88888888888889 0.77777777777778 0.14035925790366 150.360 > 73 82 Sm 0.22222222222222 0.11111111111111 0.64035925790366 150.360 > 73 83 Sm 0.55555555555556 0.11111111111111 0.64035925790366 150.360 > 73 84 Sm 0.88888888888889 0.11111111111111 0.64035925790366 150.360 > 73 85 Sm 0.22222222222222 0.44444444444444 0.64035925790366 150.360 > 73 86 Sm 0.55555555555556 0.44444444444444 0.64035925790366 150.360 > 73 87 Sm 0.88888888888889 0.44444444444444 0.64035925790366 150.360 > 73 88 Sm 0.22222222222222 0.77777777777778 0.64035925790366 150.360 > 73 89 Sm 0.55555555555556 0.77777777777778 0.64035925790366 150.360 > 73 90 Sm 0.88888888888889 0.77777777777778 0.64035925790366 150.360 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.4033668 0.0000000 0.0000000 0.0000000 5.4033668 0.0000000 0.0000000 0.0000000 5.3168310 -------------------------- Born effective charges -------------------------- 1 O -2.7342774 -0.0000000 0.0000000 0.0000000 -2.7342774 0.0000000 0.0000000 0.0000000 -2.7599099 2 O -2.7342774 -0.0000000 0.0000000 0.0000000 -2.7342774 0.0000000 0.0000000 0.0000000 -2.7599099 3 S -2.2292172 -0.0000000 0.0000000 0.0000000 -2.2292172 0.0000000 0.0000000 0.0000000 -2.3385760 4 Sm 3.8488860 0.0000000 0.0000000 0.0000000 3.8488860 0.0000000 0.0000000 0.0000000 3.9291979 5 Sm 3.8488860 0.0000000 0.0000000 0.0000000 3.8488860 0.0000000 0.0000000 0.0000000 3.9291979 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:56:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:56:56]------------------------- 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 3.869935970800024 0.000000000000000 0.000000000000000 b -1.934967985400012 3.351462861732014 0.000000000000000 c 0.000000000000000 0.000000000000000 6.666648710000000 Atomic positions (fractional): 1 O 0.33333333333333 0.66666666666667 0.37040259641435 15.999 2 O 0.66666666666667 0.33333333333333 0.62959740358565 15.999 3 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 4 Sm 0.33333333333333 0.66666666666667 0.71928148419267 150.360 5 Sm 0.66666666666667 0.33333333333333 0.28071851580733 150.360 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.609807912400072 0.000000000000000 0.000000000000000 b -5.804903956200036 10.054388585196042 0.000000000000000 c 0.000000000000000 0.000000000000000 13.333297419999999 Atomic positions (fractional): 1 O 0.11111111111111 0.22222222222222 0.18520129820717 15.999 > 1 2 O 0.44444444444444 0.22222222222222 0.18520129820717 15.999 > 1 3 O 0.77777777777778 0.22222222222222 0.18520129820717 15.999 > 1 4 O 0.11111111111111 0.55555555555556 0.18520129820717 15.999 > 1 5 O 0.44444444444444 0.55555555555556 0.18520129820717 15.999 > 1 6 O 0.77777777777778 0.55555555555556 0.18520129820717 15.999 > 1 7 O 0.11111111111111 0.88888888888889 0.18520129820717 15.999 > 1 8 O 0.44444444444444 0.88888888888889 0.18520129820717 15.999 > 1 9 O 0.77777777777778 0.88888888888889 0.18520129820717 15.999 > 1 10 O 0.11111111111111 0.22222222222222 0.68520129820717 15.999 > 1 11 O 0.44444444444444 0.22222222222222 0.68520129820717 15.999 > 1 12 O 0.77777777777778 0.22222222222222 0.68520129820717 15.999 > 1 13 O 0.11111111111111 0.55555555555556 0.68520129820717 15.999 > 1 14 O 0.44444444444444 0.55555555555556 0.68520129820717 15.999 > 1 15 O 0.77777777777778 0.55555555555556 0.68520129820717 15.999 > 1 16 O 0.11111111111111 0.88888888888889 0.68520129820717 15.999 > 1 17 O 0.44444444444444 0.88888888888889 0.68520129820717 15.999 > 1 18 O 0.77777777777778 0.88888888888889 0.68520129820717 15.999 > 1 19 O 0.22222222222222 0.11111111111111 0.31479870179283 15.999 > 19 20 O 0.55555555555556 0.11111111111111 0.31479870179283 15.999 > 19 21 O 0.88888888888889 0.11111111111111 0.31479870179283 15.999 > 19 22 O 0.22222222222222 0.44444444444444 0.31479870179283 15.999 > 19 23 O 0.55555555555556 0.44444444444444 0.31479870179283 15.999 > 19 24 O 0.88888888888889 0.44444444444444 0.31479870179283 15.999 > 19 25 O 0.22222222222222 0.77777777777778 0.31479870179283 15.999 > 19 26 O 0.55555555555556 0.77777777777778 0.31479870179283 15.999 > 19 27 O 0.88888888888889 0.77777777777778 0.31479870179283 15.999 > 19 28 O 0.22222222222222 0.11111111111111 0.81479870179283 15.999 > 19 29 O 0.55555555555556 0.11111111111111 0.81479870179283 15.999 > 19 30 O 0.88888888888889 0.11111111111111 0.81479870179283 15.999 > 19 31 O 0.22222222222222 0.44444444444444 0.81479870179283 15.999 > 19 32 O 0.55555555555556 0.44444444444444 0.81479870179283 15.999 > 19 33 O 0.88888888888889 0.44444444444444 0.81479870179283 15.999 > 19 34 O 0.22222222222222 0.77777777777778 0.81479870179283 15.999 > 19 35 O 0.55555555555556 0.77777777777778 0.81479870179283 15.999 > 19 36 O 0.88888888888889 0.77777777777778 0.81479870179283 15.999 > 19 37 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 37 38 S 0.33333333333333 0.00000000000000 0.00000000000000 32.065 > 37 39 S 0.66666666666667 0.00000000000000 0.00000000000000 32.065 > 37 40 S 0.00000000000000 0.33333333333333 0.00000000000000 32.065 > 37 41 S 0.33333333333333 0.33333333333333 0.00000000000000 32.065 > 37 42 S 0.66666666666667 0.33333333333333 0.00000000000000 32.065 > 37 43 S 0.00000000000000 0.66666666666667 0.00000000000000 32.065 > 37 44 S 0.33333333333333 0.66666666666667 0.00000000000000 32.065 > 37 45 S 0.66666666666667 0.66666666666667 0.00000000000000 32.065 > 37 46 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 37 47 S 0.33333333333333 0.00000000000000 0.50000000000000 32.065 > 37 48 S 0.66666666666667 0.00000000000000 0.50000000000000 32.065 > 37 49 S 0.00000000000000 0.33333333333333 0.50000000000000 32.065 > 37 50 S 0.33333333333333 0.33333333333333 0.50000000000000 32.065 > 37 51 S 0.66666666666667 0.33333333333333 0.50000000000000 32.065 > 37 52 S 0.00000000000000 0.66666666666667 0.50000000000000 32.065 > 37 53 S 0.33333333333333 0.66666666666667 0.50000000000000 32.065 > 37 54 S 0.66666666666667 0.66666666666667 0.50000000000000 32.065 > 37 55 Sm 0.11111111111111 0.22222222222222 0.35964074209634 150.360 > 55 56 Sm 0.44444444444444 0.22222222222222 0.35964074209634 150.360 > 55 57 Sm 0.77777777777778 0.22222222222222 0.35964074209634 150.360 > 55 58 Sm 0.11111111111111 0.55555555555556 0.35964074209634 150.360 > 55 59 Sm 0.44444444444444 0.55555555555556 0.35964074209634 150.360 > 55 60 Sm 0.77777777777778 0.55555555555556 0.35964074209634 150.360 > 55 61 Sm 0.11111111111111 0.88888888888889 0.35964074209634 150.360 > 55 62 Sm 0.44444444444444 0.88888888888889 0.35964074209634 150.360 > 55 63 Sm 0.77777777777778 0.88888888888889 0.35964074209634 150.360 > 55 64 Sm 0.11111111111111 0.22222222222222 0.85964074209634 150.360 > 55 65 Sm 0.44444444444444 0.22222222222222 0.85964074209634 150.360 > 55 66 Sm 0.77777777777778 0.22222222222222 0.85964074209634 150.360 > 55 67 Sm 0.11111111111111 0.55555555555556 0.85964074209634 150.360 > 55 68 Sm 0.44444444444444 0.55555555555556 0.85964074209634 150.360 > 55 69 Sm 0.77777777777778 0.55555555555556 0.85964074209634 150.360 > 55 70 Sm 0.11111111111111 0.88888888888889 0.85964074209634 150.360 > 55 71 Sm 0.44444444444444 0.88888888888889 0.85964074209634 150.360 > 55 72 Sm 0.77777777777778 0.88888888888889 0.85964074209634 150.360 > 55 73 Sm 0.22222222222222 0.11111111111111 0.14035925790366 150.360 > 73 74 Sm 0.55555555555556 0.11111111111111 0.14035925790366 150.360 > 73 75 Sm 0.88888888888889 0.11111111111111 0.14035925790366 150.360 > 73 76 Sm 0.22222222222222 0.44444444444444 0.14035925790366 150.360 > 73 77 Sm 0.55555555555556 0.44444444444444 0.14035925790366 150.360 > 73 78 Sm 0.88888888888889 0.44444444444444 0.14035925790366 150.360 > 73 79 Sm 0.22222222222222 0.77777777777778 0.14035925790366 150.360 > 73 80 Sm 0.55555555555556 0.77777777777778 0.14035925790366 150.360 > 73 81 Sm 0.88888888888889 0.77777777777778 0.14035925790366 150.360 > 73 82 Sm 0.22222222222222 0.11111111111111 0.64035925790366 150.360 > 73 83 Sm 0.55555555555556 0.11111111111111 0.64035925790366 150.360 > 73 84 Sm 0.88888888888889 0.11111111111111 0.64035925790366 150.360 > 73 85 Sm 0.22222222222222 0.44444444444444 0.64035925790366 150.360 > 73 86 Sm 0.55555555555556 0.44444444444444 0.64035925790366 150.360 > 73 87 Sm 0.88888888888889 0.44444444444444 0.64035925790366 150.360 > 73 88 Sm 0.22222222222222 0.77777777777778 0.64035925790366 150.360 > 73 89 Sm 0.55555555555556 0.77777777777778 0.64035925790366 150.360 > 73 90 Sm 0.88888888888889 0.77777777777778 0.64035925790366 150.360 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.4033668 0.0000000 0.0000000 0.0000000 5.4033668 0.0000000 0.0000000 0.0000000 5.3168310 -------------------------- Born effective charges -------------------------- 1 O -2.7342774 -0.0000000 0.0000000 0.0000000 -2.7342774 0.0000000 0.0000000 0.0000000 -2.7599099 2 O -2.7342774 -0.0000000 0.0000000 0.0000000 -2.7342774 0.0000000 0.0000000 0.0000000 -2.7599099 3 S -2.2292172 -0.0000000 0.0000000 0.0000000 -2.2292172 0.0000000 0.0000000 0.0000000 -2.3385760 4 Sm 3.8488860 0.0000000 0.0000000 0.0000000 3.8488860 0.0000000 0.0000000 0.0000000 3.9291979 5 Sm 3.8488860 0.0000000 0.0000000 0.0000000 3.8488860 0.0000000 0.0000000 0.0000000 3.9291979 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 0.94, Number of G-points: 301, Lambda: 0.23 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/192) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 3.233 ( 0.000 0.000 0.000) 0.000 3.233 ( 0.000 0.000 0.000) 0.000 5.926 ( 0.000 0.000 0.000) 0.000 6.110 ( 0.000 0.000 0.000) 0.000 6.110 ( 0.000 0.000 0.000) 0.000 7.374 ( 0.000 0.000 0.000) 0.000 10.922 ( 0.000 0.000 0.000) 0.000 10.922 ( 0.000 0.000 0.000) 0.000 12.707 ( 0.000 0.000 0.000) 0.000 12.707 ( 0.000 0.000 0.000) 0.000 12.812 ( 0.000 0.000 0.000) 0.000 13.153 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/192) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.483 ( 21.228 12.256 -4.308) 24.888 0.665 ( 28.424 16.411 -2.012) 32.883 1.061 ( 45.811 26.449 3.166) 52.992 3.253 ( 1.738 1.003 0.764) 2.147 3.356 ( 10.396 6.002 -0.786) 12.030 5.870 ( -4.758 -2.747 0.146) 5.496 6.123 ( 1.169 0.675 0.099) 1.354 7.087 ( 1.587 0.916 0.326) 1.862 7.368 ( -0.464 -0.268 1.364) 1.466 10.897 ( -2.259 -1.304 1.054) 2.813 12.119 ( -27.730 -16.010 -3.734) 32.237 12.690 ( -1.341 -0.774 -0.985) 1.835 13.054 ( -8.315 -4.801 6.766) 11.746 13.341 ( 22.707 13.110 5.179) 26.726 15.143 ( 2.241 1.294 -8.239) 8.636 ======================= Grid point 2 (3/192) ======================= q-point: ( 0.13 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( 21.741 12.552 -3.948) 25.413 1.295 ( 26.208 15.131 -1.528) 30.301 2.094 ( 43.827 25.304 2.075) 50.650 3.312 ( 3.287 1.898 1.600) 4.119 3.686 ( 17.632 10.180 -1.477) 20.414 5.716 ( -8.420 -4.861 1.187) 9.794 6.164 ( 2.369 1.368 0.181) 2.742 7.133 ( 2.236 1.291 0.159) 2.586 7.351 ( -1.025 -0.592 3.478) 3.674 10.812 ( -5.286 -3.052 1.623) 6.315 11.510 ( -24.703 -14.262 -0.926) 28.539 12.655 ( -1.445 -0.834 -1.589) 2.303 12.790 ( -14.160 -8.175 6.492) 17.592 13.794 ( 16.520 9.538 7.109) 20.357 15.203 ( 2.724 1.573 -13.209) 13.579 ======================= Grid point 3 (4/192) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.477 ( 21.653 12.501 -3.766) 25.285 1.862 ( 23.128 13.353 -0.965) 26.723 3.052 ( 38.947 22.486 -1.097) 44.985 3.401 ( 4.409 2.546 2.532) 5.686 4.135 ( 20.869 12.049 -1.535) 24.146 5.500 ( -9.886 -5.708 4.105) 12.131 6.231 ( 3.434 1.982 0.243) 3.972 7.179 ( 1.467 0.847 -0.333) 1.726 7.325 ( -1.075 -0.620 6.095) 6.220 10.648 ( -9.050 -5.225 1.428) 10.548 11.007 ( -18.777 -10.841 0.939) 21.702 12.425 ( -17.231 -9.948 5.087) 20.537 12.637 ( 0.086 0.050 -1.564) 1.567 14.099 ( 10.171 5.872 7.180) 13.766 15.256 ( 1.674 0.966 -14.952) 15.076 ======================= Grid point 4 (5/192) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.961 ( 20.122 11.617 -3.865) 23.554 2.356 ( 19.933 11.508 -0.685) 23.027 3.509 ( 4.865 2.809 3.407) 6.570 3.827 ( 26.494 15.296 -8.543) 31.763 4.627 ( 21.892 12.639 0.585) 25.286 5.299 ( -6.305 -3.640 9.595) 12.044 6.318 ( 4.027 2.325 0.299) 4.660 7.185 ( -1.084 -0.626 2.422) 2.726 7.317 ( 0.679 0.392 4.952) 5.014 10.401 ( -12.136 -7.007 0.704) 14.031 10.655 ( -11.849 -6.841 1.629) 13.779 12.015 ( -18.167 -10.489 2.824) 21.167 12.664 ( 2.207 1.274 -1.073) 2.765 14.273 ( 5.256 3.034 6.970) 9.242 15.276 ( 0.076 0.044 -14.641) 14.641 ======================= Grid point 5 (6/192) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.386 ( 16.609 9.589 -3.899) 19.571 2.782 ( 17.221 9.942 -0.904) 19.905 3.618 ( 4.489 2.591 3.808) 6.431 4.170 ( 2.927 1.690 -13.200) 13.626 5.133 ( 20.608 11.898 0.893) 23.813 5.285 ( 6.436 3.716 14.367) 16.176 6.410 ( 3.855 2.226 0.339) 4.465 7.140 ( -2.500 -1.443 5.756) 6.439 7.350 ( 1.940 1.120 1.704) 2.815 10.110 ( -12.671 -7.315 0.027) 14.631 10.458 ( -5.449 -3.146 1.665) 6.508 11.604 ( -17.232 -9.949 0.682) 19.910 12.731 ( 3.390 1.957 -0.544) 3.952 14.355 ( 2.241 1.294 6.395) 6.899 15.263 ( -1.118 -0.645 -12.691) 12.757 ======================= Grid point 6 (7/192) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.708 ( 11.034 6.371 -3.188) 13.134 3.153 ( 15.169 8.758 -1.289) 17.563 3.708 ( 3.222 1.860 3.180) 4.895 4.062 ( -9.596 -5.540 -6.853) 13.028 5.415 ( 7.809 4.509 1.691) 9.174 5.626 ( 16.175 9.339 7.385) 20.084 6.488 ( 2.817 1.627 0.300) 3.267 7.083 ( -2.272 -1.312 5.025) 5.669 7.398 ( 1.991 1.150 0.500) 2.353 9.846 ( -9.706 -5.604 -0.244) 11.211 10.395 ( -0.383 -0.221 1.528) 1.591 11.240 ( -13.985 -8.074 -0.691) 16.163 12.807 ( 2.946 1.701 -0.211) 3.408 14.387 ( 0.759 0.438 4.782) 4.862 15.232 ( -1.327 -0.766 -8.863) 8.994 ======================= Grid point 7 (8/192) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.881 ( 3.875 2.237 -1.275) 4.653 3.480 ( 13.156 7.596 -0.859) 15.216 3.760 ( 1.184 0.684 1.271) 1.867 3.803 ( -11.971 -6.911 -1.583) 13.913 5.543 ( 2.957 1.707 0.541) 3.457 5.886 ( 5.932 3.425 2.261) 7.213 6.534 ( 1.042 0.602 0.125) 1.210 7.044 ( -0.922 -0.532 1.898) 2.176 7.433 ( 0.866 0.500 0.125) 1.008 9.688 ( -3.657 -2.111 -0.131) 4.224 10.416 ( 1.369 0.790 0.834) 1.787 10.995 ( -6.335 -3.657 -0.674) 7.346 12.856 ( 1.152 0.665 -0.051) 1.331 14.397 ( 0.161 0.093 1.811) 1.821 15.209 ( -0.574 -0.331 -3.218) 3.285 ======================= Grid point 16 (9/192) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( 12.798 22.167 0.000) 25.596 1.135 ( 15.587 26.998 0.000) 31.175 1.817 ( 25.552 44.258 0.000) 51.105 3.299 ( 1.989 3.445 0.000) 3.978 3.576 ( 9.038 15.655 0.000) 18.077 5.765 ( -4.387 -7.598 0.000) 8.773 6.150 ( 1.197 2.074 0.000) 2.395 7.119 ( 1.213 2.102 0.000) 2.427 7.357 ( -0.517 -0.895 0.000) 1.034 10.846 ( -2.258 -3.911 0.000) 4.516 11.671 ( -14.933 -25.864 0.000) 29.866 12.604 ( -3.698 -6.405 0.000) 7.396 12.909 ( -5.279 -9.144 0.000) 10.558 13.712 ( 11.464 19.856 0.000) 22.927 15.176 ( 1.085 1.880 0.000) 2.170 ======================= Grid point 17 (10/192) ======================= q-point: ( 0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.317 ( 16.219 20.553 -1.982) 26.256 1.673 ( 18.157 21.347 -0.676) 28.033 2.717 ( 31.401 35.263 0.223) 47.218 3.386 ( 2.841 5.487 1.243) 6.303 3.953 ( 15.479 16.158 -0.950) 22.396 5.580 ( -7.359 -8.501 1.507) 11.344 6.206 ( 2.358 2.875 0.119) 3.721 7.162 ( 1.530 1.484 -0.109) 2.134 7.333 ( -0.930 -1.162 2.819) 3.188 10.732 ( -6.016 -5.098 0.873) 7.934 11.170 ( -16.238 -18.659 0.215) 24.736 12.423 ( -5.184 -16.365 1.634) 17.244 12.743 ( -6.412 -0.949 0.471) 6.499 14.057 ( 7.946 14.820 4.434) 17.390 15.211 ( 2.176 -0.907 -8.332) 8.659 ======================= Grid point 18 (11/192) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.800 ( 16.508 19.255 -2.729) 25.509 2.171 ( 17.443 16.932 -0.589) 24.317 3.473 ( 8.695 8.696 1.397) 12.376 3.576 ( 22.110 24.758 -2.933) 33.323 4.406 ( 18.764 14.674 -0.393) 23.824 5.366 ( -7.286 -7.199 5.343) 11.552 6.287 ( 3.157 3.624 0.200) 4.810 7.189 ( 0.259 0.135 0.416) 0.508 7.311 ( -0.185 -0.760 4.718) 4.782 10.534 ( -10.317 -6.315 0.782) 12.122 10.767 ( -12.072 -12.569 1.090) 17.462 12.107 ( -10.259 -18.568 2.421) 21.351 12.686 ( -1.712 2.715 -0.709) 3.288 14.276 ( 2.887 10.799 6.381) 12.872 15.229 ( 2.489 -3.638 -12.164) 12.938 ======================= Grid point 19 (12/192) ======================= q-point: ( 0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.253 ( 14.532 17.268 -3.188) 22.793 2.609 ( 15.894 13.473 -0.604) 20.844 3.605 ( 2.822 6.334 3.257) 7.661 4.123 ( 10.750 13.729 -12.140) 21.247 4.890 ( 21.402 13.457 3.105) 25.471 5.244 ( 0.020 -1.335 10.397) 10.483 6.381 ( 3.238 4.052 0.264) 5.194 7.167 ( -2.008 -1.102 4.095) 4.692 7.322 ( 1.819 0.082 2.379) 2.996 10.263 ( -12.879 -7.000 0.223) 14.660 10.508 ( -6.489 -7.577 1.413) 10.075 11.729 ( -12.614 -16.846 1.234) 21.081 12.721 ( 1.457 4.038 -0.668) 4.345 14.383 ( -0.560 7.295 6.937) 10.082 15.224 ( 2.064 -5.065 -12.740) 13.864 ======================= Grid point 20 (13/192) ======================= q-point: ( 0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.628 ( 10.299 14.259 -3.204) 17.879 2.989 ( 14.394 10.570 -0.823) 17.877 3.702 ( 1.805 4.881 3.194) 6.106 4.199 ( -7.714 2.438 -10.042) 12.896 5.327 ( 8.544 6.714 0.985) 10.911 5.401 ( 19.360 8.122 10.878) 23.645 6.472 ( 2.456 3.964 0.290) 4.672 7.112 ( -2.615 -1.416 5.242) 6.027 7.365 ( 2.587 0.511 0.702) 2.729 9.977 ( -11.936 -6.169 -0.177) 13.437 10.387 ( -1.244 -3.910 1.422) 4.343 11.357 ( -12.112 -14.192 -0.168) 18.658 12.800 ( 2.028 4.975 -0.386) 5.386 14.416 ( -1.831 4.277 6.061) 7.641 15.203 ( 1.489 -4.999 -10.567) 11.784 ======================= Grid point 21 (14/192) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.877 ( 4.051 10.384 -2.196) 11.361 3.314 ( 12.997 6.916 -0.715) 14.740 3.749 ( -0.211 0.114 1.437) 1.457 4.032 ( -13.037 4.989 -3.378) 14.362 5.493 ( 5.349 3.101 1.437) 6.348 5.761 ( 12.670 4.097 4.036) 13.914 6.538 ( 0.857 3.343 0.207) 3.457 7.059 ( -1.734 -1.129 3.288) 3.885 7.412 ( 1.963 0.405 0.231) 2.018 9.757 ( -7.334 -3.474 -0.212) 8.118 10.374 ( 2.470 -1.834 1.192) 3.299 11.053 ( -8.084 -10.245 -0.825) 13.076 12.875 ( 0.375 5.086 -0.171) 5.103 14.417 ( -1.557 2.168 3.589) 4.472 15.182 ( 1.361 -4.083 -6.009) 7.391 ======================= Grid point 22 (15/192) ======================= q-point: ( 0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.965 ( -3.468 6.007 0.000) 6.936 3.516 ( 2.550 -4.416 -0.000) 5.099 3.697 ( 0.071 -0.124 -0.000) 0.143 3.937 ( -7.836 13.572 -0.000) 15.671 5.557 ( 0.177 -0.307 -0.000) 0.354 5.893 ( 1.586 -2.747 0.000) 3.172 6.563 ( -1.295 2.243 0.000) 2.590 7.038 ( 0.121 -0.210 -0.000) 0.242 7.432 ( 0.257 -0.444 -0.000) 0.513 9.674 ( -0.324 0.561 -0.000) 0.647 10.397 ( 1.510 -2.616 -0.000) 3.021 10.920 ( 2.108 -3.652 0.000) 4.216 12.904 ( -2.334 4.043 0.000) 4.669 14.413 ( -0.905 1.568 0.000) 1.810 15.173 ( 1.897 -3.285 -0.000) 3.794 ======================= Grid point 33 (16/192) ======================= q-point: ( 0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.758 ( 13.314 23.060 0.000) 26.628 2.104 ( 12.391 21.461 0.000) 24.781 3.402 ( 15.133 26.212 0.000) 30.267 3.549 ( 9.549 16.539 0.000) 19.097 4.309 ( 11.037 19.117 0.000) 22.074 5.395 ( -5.467 -9.469 0.000) 10.934 6.278 ( 2.497 4.324 0.000) 4.993 7.186 ( 0.423 0.732 0.000) 0.845 7.309 ( -0.666 -1.154 0.000) 1.333 10.599 ( -4.974 -8.615 0.000) 9.948 10.811 ( -9.587 -16.605 0.000) 19.174 12.085 ( -10.047 -17.402 0.000) 20.095 12.723 ( -0.272 -0.472 0.000) 0.545 14.324 ( 6.466 11.199 0.000) 12.932 15.174 ( -1.453 -2.517 0.000) 2.907 ======================= Grid point 34 (17/192) ======================= q-point: ( 0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.212 ( 13.195 21.364 -1.178) 25.137 2.514 ( 12.708 17.216 -0.230) 21.399 3.619 ( 3.522 6.833 1.236) 7.786 4.099 ( 14.445 25.075 -5.206) 29.403 4.701 ( 15.191 14.493 1.935) 21.084 5.242 ( -2.639 -4.208 3.766) 6.233 6.374 ( 3.046 5.028 0.094) 5.879 7.183 ( -0.918 -0.813 1.276) 1.769 7.298 ( 0.625 -0.293 1.325) 1.494 10.386 ( -9.454 -8.903 0.143) 12.987 10.532 ( -6.780 -10.605 0.562) 12.600 11.733 ( -9.856 -18.651 0.600) 21.104 12.742 ( 1.006 3.324 -0.315) 3.487 14.488 ( 0.362 9.754 4.497) 10.747 15.122 ( 1.099 -6.671 -6.863) 9.634 ======================= Grid point 35 (18/192) ======================= q-point: ( 0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.619 ( 10.461 18.683 -1.979) 21.503 2.882 ( 11.953 13.835 -0.208) 18.285 3.721 ( 1.707 4.088 1.814) 4.787 4.374 ( -3.742 12.271 -10.266) 16.431 5.132 ( 20.150 9.189 8.347) 23.667 5.273 ( 5.365 5.439 2.968) 8.196 6.476 ( 2.649 5.286 0.164) 5.915 7.140 ( -2.332 -1.833 3.404) 4.515 7.327 ( 2.280 0.664 0.521) 2.431 10.115 ( -11.430 -8.092 -0.086) 14.004 10.368 ( -2.637 -6.220 0.867) 6.811 11.382 ( -9.749 -17.502 0.149) 20.035 12.820 ( 2.370 5.997 -0.402) 6.461 14.535 ( -4.431 7.499 6.873) 11.095 15.088 ( 3.590 -8.241 -9.828) 13.319 ======================= Grid point 36 (19/192) ======================= q-point: ( 0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.930 ( 5.599 15.362 -2.401) 16.526 3.194 ( 10.245 9.959 0.394) 14.294 3.751 ( -0.193 -0.770 0.830) 1.148 4.334 ( -11.712 11.878 -5.338) 17.515 5.419 ( 7.738 2.901 4.759) 9.536 5.555 ( 15.458 6.112 2.375) 16.791 6.563 ( 1.347 5.022 0.178) 5.202 7.078 ( -2.194 -2.256 3.151) 4.453 7.380 ( 2.438 1.173 0.241) 2.716 9.860 ( -9.367 -5.712 -0.194) 10.973 10.312 ( 1.367 -3.353 0.963) 3.746 11.065 ( -7.849 -14.691 -0.505) 16.664 12.925 ( 1.482 7.446 -0.333) 7.599 14.506 ( -5.130 4.327 5.444) 8.642 15.079 ( 4.039 -7.143 -7.662) 11.227 ======================= Grid point 37 (20/192) ======================= q-point: ( 0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.104 ( -1.538 11.947 -1.304) 12.116 3.413 ( 6.652 2.795 0.861) 7.267 3.708 ( -1.817 -2.548 -0.468) 3.164 4.267 ( -11.791 16.628 -1.133) 20.415 5.531 ( 3.022 0.677 1.111) 3.290 5.784 ( 8.000 -1.893 1.172) 8.304 6.615 ( -0.788 4.210 0.078) 4.284 7.031 ( -0.471 -1.839 1.226) 2.260 7.421 ( 0.975 0.706 0.099) 1.208 9.704 ( -3.709 -1.926 -0.093) 4.181 10.328 ( 2.925 -2.491 0.567) 3.884 10.850 ( -1.672 -9.900 -0.465) 10.051 13.000 ( -1.696 7.150 -0.140) 7.350 14.467 ( -3.044 2.847 1.974) 4.612 15.079 ( 3.535 -6.003 -2.770) 7.497 ======================= Grid point 49 (21/192) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.623 ( 11.172 19.351 0.000) 22.344 2.850 ( 9.511 16.474 0.000) 19.022 3.725 ( 1.864 3.228 0.000) 3.728 4.502 ( 7.756 13.434 0.000) 15.512 4.969 ( 7.489 12.972 0.000) 14.978 5.255 ( 3.624 6.276 0.000) 7.247 6.480 ( 3.164 5.480 0.000) 6.328 7.151 ( -1.441 -2.497 0.000) 2.883 7.309 ( 0.904 1.566 0.000) 1.808 10.178 ( -6.727 -11.652 0.000) 13.454 10.359 ( -3.820 -6.616 0.000) 7.639 11.373 ( -10.066 -17.435 0.000) 20.132 12.830 ( 3.267 5.658 0.000) 6.534 14.644 ( 3.076 5.327 0.000) 6.151 14.985 ( -3.693 -6.397 0.000) 7.387 ======================= Grid point 50 (22/192) ======================= q-point: ( 0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.964 ( 8.197 15.247 -1.199) 17.352 3.162 ( 8.300 14.321 0.593) 16.563 3.741 ( -0.469 -1.832 0.145) 1.897 4.632 ( -5.639 13.403 -4.576) 15.244 5.238 ( 13.176 3.420 5.832) 14.810 5.443 ( 7.124 8.836 -0.531) 11.363 6.584 ( 2.421 5.402 0.064) 5.920 7.088 ( -2.258 -3.437 1.294) 4.311 7.358 ( 2.098 2.459 0.115) 3.234 9.942 ( -8.019 -8.988 -0.078) 12.046 10.271 ( -0.667 -3.305 0.361) 3.390 11.046 ( -8.291 -15.985 -0.144) 18.008 12.960 ( 3.492 7.838 -0.192) 8.583 14.668 ( -6.769 5.673 6.211) 10.797 14.913 ( 4.867 -8.961 -7.089) 12.420 ======================= Grid point 51 (23/192) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.209 ( 4.555 12.038 -2.630) 13.137 3.385 ( 2.760 9.159 3.019) 10.031 3.696 ( -0.496 -3.812 -1.085) 3.995 4.639 ( -10.487 17.544 -2.474) 20.588 5.448 ( 8.452 0.192 3.870) 9.297 5.622 ( 7.464 0.321 -0.477) 7.486 6.665 ( 0.686 5.026 0.054) 5.073 7.018 ( -1.295 -3.705 1.116) 4.081 7.416 ( 1.432 2.313 0.133) 2.723 9.751 ( -5.342 -5.063 -0.082) 7.361 10.265 ( 2.045 -1.061 0.489) 2.355 10.785 ( -4.480 -13.219 -0.387) 13.963 13.085 ( 1.106 8.157 -0.216) 8.234 14.581 ( -6.700 3.271 3.775) 8.357 14.934 ( 5.640 -7.143 -4.429) 10.121 ======================= Grid point 52 (24/192) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.331 ( -5.774 10.001 0.000) 11.548 3.431 ( 0.022 -0.038 -0.000) 0.044 3.675 ( 0.615 -1.066 -0.000) 1.231 4.634 ( -11.136 19.288 -0.000) 22.272 5.523 ( 0.897 -1.553 0.000) 1.793 5.689 ( 4.155 -7.196 -0.000) 8.310 6.698 ( -2.236 3.873 0.000) 4.472 6.985 ( 1.557 -2.697 0.000) 3.115 7.441 ( -0.684 1.184 -0.000) 1.368 9.677 ( 0.493 -0.854 -0.000) 0.986 10.288 ( 0.746 -1.293 -0.000) 1.493 10.669 ( 4.631 -8.020 0.000) 9.261 13.139 ( -3.580 6.201 0.000) 7.160 14.536 ( -2.501 4.332 -0.000) 5.002 14.948 ( 4.116 -7.129 -0.000) 8.231 ======================= Grid point 66 (25/192) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.218 ( 6.105 10.573 0.000) 12.209 3.431 ( 6.729 11.654 0.000) 13.457 3.671 ( -2.576 -4.461 0.000) 5.151 4.872 ( 5.517 9.556 0.000) 11.034 5.313 ( 2.806 4.860 0.000) 5.612 5.567 ( 1.806 3.128 0.000) 3.611 6.685 ( 2.657 4.601 0.000) 5.313 7.009 ( -2.413 -4.179 0.000) 4.825 7.415 ( 1.710 2.962 0.000) 3.421 9.774 ( -4.282 -7.416 0.000) 8.563 10.242 ( 0.239 0.414 0.000) 0.478 10.755 ( -7.520 -13.025 0.000) 15.040 13.117 ( 4.257 7.373 0.000) 8.513 14.741 ( -2.690 -4.660 0.000) 5.381 14.765 ( 0.445 0.771 0.000) 0.891 ======================= Grid point 67 (26/192) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.395 ( 4.539 6.884 -1.493) 8.380 3.529 ( -6.237 3.203 3.185) 7.701 3.639 ( 3.405 -0.345 -1.800) 3.867 4.987 ( -6.724 16.368 -0.861) 17.717 5.438 ( 8.247 -0.820 1.957) 8.516 5.563 ( -0.147 -5.993 -0.958) 6.071 6.760 ( 0.322 4.582 -0.015) 4.593 6.936 ( -0.496 -4.361 0.174) 4.392 7.461 ( 0.406 1.902 0.026) 1.945 9.667 ( -1.560 -3.089 -0.010) 3.461 10.279 ( 1.376 2.637 0.134) 2.977 10.547 ( -1.899 -10.524 -0.126) 10.695 13.228 ( 0.436 5.562 -0.049) 5.580 14.640 ( -5.014 2.902 1.314) 5.940 14.804 ( 4.576 -5.772 -1.384) 7.495 ======================= Grid point 82 (27/192) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.499 ( -1.936 -3.352 0.000) 3.871 3.499 ( 1.936 3.352 0.000) 3.871 3.664 ( -0.000 -0.000 0.000) 0.000 5.205 ( -0.000 -0.000 0.000) 0.000 5.439 ( -1.391 -2.410 0.000) 2.783 5.439 ( 1.391 2.410 0.000) 2.783 6.849 ( -2.188 -3.790 0.000) 4.377 6.849 ( 2.188 3.790 0.000) 4.377 7.481 ( -0.000 -0.000 0.000) 0.000 9.636 ( -0.000 -0.000 0.000) 0.000 10.373 ( -3.405 -5.898 0.000) 6.810 10.373 ( 3.405 5.898 0.000) 6.810 13.286 ( -0.000 -0.000 0.000) 0.000 14.707 ( -1.988 -3.443 0.000) 3.976 14.707 ( 1.988 3.443 0.000) 3.976 ======================= Grid point 241 (28/192) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( 0.000 -0.000 32.015) 32.015 0.612 ( 0.000 -0.000 32.015) 32.015 0.975 ( -0.000 -0.000 51.353) 51.353 3.180 ( 0.000 0.000 -5.627) 5.627 3.180 ( 0.000 -0.000 -5.627) 5.627 5.789 ( 0.000 -0.000 -14.216) 14.216 6.106 ( 0.000 0.000 -0.397) 0.397 6.106 ( 0.000 -0.000 -0.397) 0.397 9.532 ( 0.000 0.000 3.183) 3.183 10.942 ( 0.000 -0.000 2.104) 2.104 10.942 ( -0.000 -0.000 2.104) 2.104 12.692 ( 0.000 -0.000 -1.567) 1.567 12.692 ( -0.000 -0.000 -1.567) 1.567 13.145 ( -0.000 -0.000 -0.823) 0.823 16.006 ( -0.000 0.000 0.473) 0.473 ======================= Grid point 242 (29/192) ======================= q-point: ( 0.07 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.727 ( 11.737 6.776 24.010) 27.571 0.767 ( 17.475 10.089 19.428) 28.011 1.518 ( 34.371 19.844 34.632) 52.674 3.216 ( 2.498 1.442 -4.744) 5.552 3.291 ( 9.984 5.764 -6.067) 13.027 5.741 ( -3.600 -2.079 -13.213) 13.852 6.121 ( 1.204 0.695 -0.366) 1.438 6.455 ( 19.830 11.449 -19.864) 30.313 8.278 ( -42.544 -24.563 37.462) 61.779 10.933 ( -1.807 -1.043 2.639) 3.364 11.775 ( 3.879 2.239 -21.164) 21.632 12.660 ( -1.803 -1.041 -2.092) 2.952 12.794 ( 7.275 4.200 -12.099) 14.729 13.384 ( 22.634 13.068 -1.328) 26.169 15.514 ( -25.063 -14.470 21.959) 36.328 ======================= Grid point 243 (30/192) ======================= q-point: ( 0.13 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( 17.906 10.338 13.796) 24.856 1.288 ( 24.887 14.368 4.568) 29.098 2.344 ( 35.943 20.752 20.344) 46.222 3.294 ( 4.256 2.457 -3.496) 6.032 3.618 ( 17.933 10.353 -5.347) 21.386 5.635 ( -5.280 -3.048 -9.338) 11.152 6.161 ( 2.360 1.363 -0.419) 2.757 6.831 ( 12.834 7.410 -17.733) 23.110 7.677 ( -15.262 -8.812 16.737) 24.305 10.851 ( -5.471 -3.158 2.382) 6.751 11.494 ( -18.726 -10.811 -0.153) 21.623 12.620 ( -1.384 -0.799 -1.956) 2.526 12.746 ( -9.619 -5.554 -8.542) 14.012 13.949 ( 21.162 12.218 4.539) 24.853 15.124 ( -9.816 -5.668 5.841) 12.751 ======================= Grid point 244 (31/192) ======================= q-point: ( 0.20 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( 19.341 11.167 7.374) 23.519 1.846 ( 23.048 13.307 0.635) 26.622 3.114 ( 29.909 17.268 5.337) 34.946 3.408 ( 5.569 3.215 -1.843) 6.690 4.093 ( 23.036 13.300 -1.839) 26.663 5.518 ( -4.442 -2.564 -2.232) 5.593 6.228 ( 3.403 1.965 -0.535) 3.966 7.059 ( 7.230 4.174 -9.754) 12.839 7.447 ( -6.034 -3.484 4.541) 8.317 10.677 ( -9.704 -5.603 1.509) 11.306 11.064 ( -17.609 -10.166 4.814) 20.895 12.431 ( -16.690 -9.636 -4.298) 19.745 12.609 ( 0.544 0.314 -1.301) 1.445 14.313 ( 11.003 6.353 12.876) 18.089 14.999 ( -2.209 -1.275 -9.946) 10.268 ======================= Grid point 245 (32/192) ======================= q-point: ( 0.27 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.950 ( 18.267 10.547 2.721) 21.268 2.334 ( 19.446 11.227 -1.117) 22.482 3.543 ( 6.008 3.469 0.103) 6.938 3.670 ( 17.823 10.290 -8.429) 22.239 4.649 ( 24.458 14.121 2.478) 28.350 5.461 ( 0.262 0.151 6.788) 6.795 6.314 ( 4.004 2.311 -0.659) 4.670 7.169 ( 2.525 1.458 -4.232) 5.140 7.368 ( -1.296 -0.748 0.500) 1.577 10.415 ( -12.735 -7.352 0.676) 14.720 10.713 ( -12.594 -7.271 4.250) 15.150 12.016 ( -18.841 -10.878 -2.743) 21.928 12.646 ( 2.656 1.533 -0.663) 3.138 14.480 ( 4.153 2.398 14.559) 15.328 14.985 ( 0.451 0.260 -15.419) 15.427 ======================= Grid point 246 (33/192) ======================= q-point: ( 0.33 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.339 ( 15.271 8.817 -1.031) 17.663 2.742 ( 16.243 9.378 -3.143) 19.017 3.674 ( 5.220 3.014 1.988) 6.347 3.924 ( 4.627 2.671 -12.016) 13.150 5.149 ( 17.362 10.024 1.389) 20.095 5.565 ( 9.244 5.337 13.636) 17.316 6.406 ( 3.821 2.206 -0.759) 4.477 7.191 ( -0.327 -0.189 -1.430) 1.479 7.364 ( 0.540 0.312 0.577) 0.849 10.114 ( -12.868 -7.429 0.403) 14.864 10.493 ( -6.526 -3.768 1.859) 7.761 11.588 ( -18.055 -10.424 -2.410) 20.987 12.721 ( 3.603 2.080 -0.416) 4.181 14.524 ( 0.039 0.022 10.897) 10.897 15.010 ( 1.685 0.973 -13.118) 13.262 ======================= Grid point 247 (34/192) ======================= q-point: ( 0.40 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.640 ( 10.716 6.187 -3.679) 12.909 3.090 ( 14.280 8.245 -5.386) 17.347 3.772 ( 3.093 1.786 3.292) 4.858 3.918 ( -4.173 -2.410 -7.061) 8.548 5.430 ( 8.132 4.695 0.431) 9.400 5.831 ( 11.344 6.549 12.514) 18.116 6.483 ( 2.712 1.566 -0.869) 3.250 7.159 ( -2.322 -1.340 1.841) 3.252 7.386 ( 1.224 0.706 -0.805) 1.626 9.851 ( -9.542 -5.509 0.674) 11.039 10.408 ( -1.201 -0.694 -0.200) 1.402 11.208 ( -14.412 -8.321 -2.566) 16.838 12.800 ( 2.989 1.726 -0.480) 3.485 14.497 ( -2.122 -1.225 6.000) 6.481 15.063 ( 2.996 1.730 -7.995) 8.712 ======================= Grid point 248 (35/192) ======================= q-point: ( 0.47 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.822 ( 4.984 2.878 -4.579) 7.355 3.399 ( 11.922 6.883 -8.109) 15.977 3.774 ( -7.051 -4.071 -0.399) 8.151 3.808 ( -0.077 -0.045 3.470) 3.471 5.550 ( 2.345 1.354 0.174) 2.713 6.000 ( 2.455 1.417 8.967) 9.405 6.525 ( 0.860 0.497 -1.034) 1.434 7.096 ( -2.857 -1.649 3.001) 4.460 7.408 ( 0.421 0.243 -2.283) 2.334 9.698 ( -3.396 -1.961 1.110) 4.076 10.408 ( 0.151 0.087 -1.616) 1.625 10.965 ( -5.582 -3.223 -2.403) 6.879 12.849 ( 1.182 0.683 -0.584) 1.485 14.439 ( -2.694 -1.555 2.368) 3.910 15.147 ( 4.238 2.447 -3.019) 5.749 ======================= Grid point 249 (36/192) ======================= q-point: (-0.47 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.862 ( -1.596 -0.922 -3.146) 3.646 3.440 ( -9.744 -5.626 -5.367) 12.466 3.768 ( -3.302 -1.906 2.045) 4.327 3.810 ( 11.756 6.787 -0.381) 13.580 5.533 ( -3.952 -2.282 -0.461) 4.586 5.928 ( -8.770 -5.063 6.285) 11.918 6.521 ( -1.200 -0.693 -1.200) 1.834 7.037 ( -2.108 -1.217 1.204) 2.716 7.398 ( -1.316 -0.760 -3.409) 3.732 9.702 ( 3.740 2.160 1.289) 4.507 10.381 ( -2.076 -1.198 -2.666) 3.585 10.987 ( 6.977 4.028 -1.532) 8.201 12.851 ( -1.019 -0.588 -0.512) 1.283 14.381 ( -2.275 -1.313 0.236) 2.637 15.253 ( 4.891 2.824 1.211) 5.776 ======================= Grid point 250 (37/192) ======================= q-point: (-0.40 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.745 ( -8.601 -4.966 0.501) 9.945 3.148 ( -14.607 -8.433 -1.615) 16.944 3.667 ( -5.191 -2.997 -0.880) 6.058 4.113 ( 13.012 7.513 -2.391) 15.214 5.366 ( -10.613 -6.127 -2.098) 12.433 5.612 ( -17.977 -10.379 5.238) 21.408 6.473 ( -2.864 -1.654 -1.270) 3.543 7.006 ( -0.457 -0.264 -2.506) 2.561 7.350 ( -2.707 -1.563 -4.507) 5.485 9.859 ( 9.467 5.466 1.008) 10.978 10.359 ( 0.876 0.506 -2.068) 2.302 11.231 ( 13.277 7.666 -1.632) 15.418 12.807 ( -2.651 -1.531 -0.180) 3.066 14.335 ( -1.760 -1.016 -0.665) 2.138 15.364 ( 4.528 2.614 4.602) 6.965 ======================= Grid point 251 (38/192) ======================= q-point: (-0.33 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.474 ( -14.749 -8.515 4.947) 17.734 2.784 ( -17.036 -9.836 -0.300) 19.674 3.542 ( -5.476 -3.161 -3.892) 7.424 4.317 ( 0.607 0.350 -1.656) 1.798 5.043 ( -17.120 -9.884 -2.696) 19.952 5.196 ( -13.926 -8.040 2.900) 16.339 6.395 ( -3.801 -2.194 -1.214) 4.553 7.024 ( 2.146 1.239 -5.601) 6.125 7.277 ( -3.687 -2.129 -6.089) 7.430 10.113 ( 12.137 7.007 0.357) 14.019 10.441 ( 6.496 3.751 -0.012) 7.501 11.566 ( 15.462 8.927 -3.143) 18.128 12.740 ( -2.953 -1.705 0.354) 3.428 14.292 ( -2.236 -1.291 -0.493) 2.629 15.453 ( 3.058 1.765 6.981) 7.823 ======================= Grid point 252 (39/192) ======================= q-point: (-0.27 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.086 ( -18.515 -10.690 9.030) 23.208 2.363 ( -19.747 -11.401 0.548) 22.808 3.421 ( -4.985 -2.878 -5.688) 8.092 3.955 ( -29.204 -16.861 2.554) 33.818 4.618 ( -20.081 -11.594 0.767) 23.200 5.146 ( 7.552 4.360 -5.536) 10.329 6.304 ( -3.926 -2.267 -1.063) 4.656 7.099 ( 3.031 1.750 -6.123) 7.053 7.188 ( -2.643 -1.526 -8.047) 8.606 10.391 ( 11.569 6.679 -0.321) 13.363 10.665 ( 13.168 7.602 2.892) 15.477 11.926 ( 15.620 9.018 -6.031) 19.018 12.683 ( -1.808 -1.044 0.853) 2.255 14.217 ( -4.697 -2.712 0.491) 5.446 15.498 ( 0.870 0.502 8.369) 8.429 ======================= Grid point 253 (40/192) ======================= q-point: (-0.20 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.644 ( -19.564 -11.295 13.171) 26.150 1.871 ( -23.106 -13.340 1.045) 26.701 3.169 ( -37.124 -21.434 9.643) 43.938 3.316 ( -4.119 -2.378 -6.376) 7.954 4.135 ( -21.358 -12.331 -1.161) 24.689 5.374 ( 10.478 6.049 -8.734) 14.921 6.220 ( -3.321 -1.918 -0.867) 3.932 7.012 ( -7.526 -4.345 -13.238) 15.836 7.304 ( 9.644 5.568 0.582) 11.152 10.629 ( 8.885 5.130 -0.535) 10.274 11.045 ( 19.688 11.367 5.291) 23.342 12.272 ( 14.202 8.200 -9.955) 19.184 12.661 ( -0.053 -0.030 0.934) 0.936 14.058 ( -9.570 -5.525 1.682) 11.177 15.495 ( -1.005 -0.581 9.405) 9.476 ======================= Grid point 254 (41/192) ======================= q-point: (-0.13 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( -18.276 -10.552 18.449) 28.031 1.305 ( -25.806 -14.899 2.721) 29.923 2.302 ( -37.578 -21.696 20.677) 48.066 3.235 ( -2.863 -1.653 -6.462) 7.259 3.669 ( -18.516 -10.690 -3.143) 21.610 5.591 ( 8.049 4.647 -11.574) 14.844 6.155 ( -2.259 -1.304 -0.670) 2.693 6.792 ( -11.930 -6.888 -19.156) 23.595 7.608 ( 17.994 10.389 14.960) 25.603 10.796 ( 5.747 3.318 0.003) 6.636 11.538 ( 21.720 12.540 2.943) 25.252 12.556 ( 9.650 5.571 -14.493) 18.281 12.674 ( 0.952 0.550 0.374) 1.161 13.763 ( -16.230 -9.371 1.785) 18.826 15.476 ( 0.522 0.302 12.588) 12.603 ======================= Grid point 255 (42/192) ======================= q-point: (-0.07 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( -19.741 -11.398 15.472) 27.550 0.825 ( -14.112 -8.148 25.883) 30.586 1.481 ( -32.684 -18.870 35.380) 51.731 3.187 ( -1.238 -0.715 -6.197) 6.360 3.319 ( -11.199 -6.466 -4.668) 13.749 5.734 ( 4.360 2.517 -13.566) 14.470 6.117 ( -1.069 -0.617 -0.504) 1.334 6.443 ( -18.644 -10.764 -19.635) 29.138 8.261 ( 44.281 25.565 37.509) 63.414 10.897 ( 3.125 1.804 1.060) 3.760 11.845 ( -6.679 -3.856 -20.787) 22.172 12.656 ( -0.572 -0.330 -11.789) 11.808 12.694 ( 0.531 0.306 -0.612) 0.866 13.348 ( -16.825 -9.714 0.254) 19.430 15.619 ( 14.987 8.653 19.880) 26.357 ======================= Grid point 257 (43/192) ======================= q-point: ( 0.07 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( 5.875 20.793 17.733) 27.952 1.140 ( 14.006 25.079 5.868) 29.318 2.095 ( 22.797 35.260 24.244) 48.485 3.248 ( 4.061 2.559 -5.348) 7.187 3.533 ( 7.504 17.155 -4.465) 19.250 5.652 ( -2.413 -6.741 -11.487) 13.535 6.146 ( 1.395 1.948 -0.462) 2.440 6.730 ( 9.340 13.341 -20.038) 25.821 7.757 ( -10.101 -22.105 21.152) 32.218 10.859 ( -0.471 -5.426 1.269) 5.592 11.641 ( -12.874 -16.842 -1.702) 21.267 12.561 ( -2.259 -8.344 -4.843) 9.908 12.780 ( 1.906 -4.130 -8.591) 9.721 13.737 ( 18.144 18.170 0.937) 25.695 15.345 ( -15.397 -1.373 13.256) 20.364 ======================= Grid point 258 (44/192) ======================= q-point: ( 0.13 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.409 ( 11.802 20.751 11.057) 26.309 1.658 ( 17.868 21.455 1.138) 27.944 2.849 ( 25.685 28.724 11.173) 40.120 3.365 ( 5.002 4.905 -3.447) 7.808 3.910 ( 15.388 18.198 -2.916) 24.010 5.533 ( -2.871 -7.069 -6.229) 9.850 6.203 ( 2.420 2.823 -0.449) 3.746 6.980 ( 7.690 6.958 -13.126) 16.728 7.478 ( -4.907 -9.997 7.045) 13.178 10.752 ( -5.292 -6.470 1.106) 8.431 11.216 ( -15.005 -16.831 4.609) 23.015 12.399 ( -3.061 -16.963 -3.910) 17.675 12.706 ( -4.898 -0.405 -3.810) 6.218 14.178 ( 14.982 10.493 6.009) 19.253 15.126 ( -11.393 3.667 0.455) 11.977 ======================= Grid point 259 (45/192) ======================= q-point: ( 0.20 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.833 ( 13.303 19.772 5.966) 24.566 2.154 ( 17.154 16.998 -0.435) 24.153 3.461 ( 13.804 11.693 -2.710) 18.293 3.539 ( 10.085 15.088 -2.278) 18.291 4.408 ( 21.054 17.781 1.605) 27.605 5.437 ( -0.315 -5.311 1.774) 5.608 6.283 ( 3.139 3.616 -0.526) 4.817 7.129 ( 4.051 2.534 -6.383) 7.973 7.362 ( -0.723 -4.456 0.511) 4.543 10.548 ( -10.321 -7.257 0.519) 12.628 10.827 ( -12.165 -13.115 5.038) 18.584 12.105 ( -9.507 -19.260 -2.761) 21.655 12.664 ( -1.329 3.083 -1.478) 3.668 14.453 ( 6.815 7.449 10.834) 14.809 15.011 ( -5.077 1.077 -9.434) 10.768 ======================= Grid point 260 (46/192) ======================= q-point: ( 0.27 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.241 ( 11.855 17.950 1.961) 21.601 2.582 ( 15.076 13.373 -1.986) 20.250 3.639 ( 4.647 5.632 0.190) 7.304 3.888 ( 6.810 11.661 -12.054) 18.101 4.945 ( 20.295 15.082 3.223) 25.490 5.449 ( 6.462 -1.164 10.038) 11.995 6.378 ( 3.204 4.048 -0.634) 5.202 7.179 ( 1.155 -0.606 -3.198) 3.454 7.345 ( 1.287 -1.161 0.275) 1.756 10.268 ( -13.015 -7.446 0.209) 14.996 10.550 ( -7.194 -8.692 2.898) 11.649 11.721 ( -13.131 -17.190 -2.070) 21.730 12.708 ( 1.761 4.252 -0.614) 4.643 14.569 ( -0.867 5.992 12.414) 13.812 14.969 ( 0.984 -2.252 -13.628) 13.848 ======================= Grid point 261 (47/192) ======================= q-point: ( 0.33 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.583 ( 8.390 15.053 -1.308) 17.283 2.946 ( 13.260 10.972 -3.776) 17.620 3.751 ( 2.772 3.265 1.577) 4.564 3.997 ( -3.055 6.095 -9.849) 11.978 5.331 ( 10.448 8.017 0.487) 13.179 5.654 ( 14.602 3.354 13.347) 20.066 6.467 ( 2.390 3.936 -0.745) 4.665 7.169 ( -0.711 -2.032 -0.337) 2.179 7.366 ( 1.600 0.241 0.315) 1.649 9.978 ( -11.822 -6.297 0.325) 13.398 10.407 ( -1.884 -4.676 0.628) 5.080 11.335 ( -12.927 -14.208 -2.072) 19.321 12.792 ( 2.143 5.006 -0.431) 5.463 14.560 ( -4.580 2.881 8.280) 9.892 14.997 ( 4.433 -2.120 -10.215) 11.336 ======================= Grid point 262 (48/192) ======================= q-point: ( 0.40 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.820 ( 3.660 11.361 -3.442) 12.423 3.260 ( 11.804 8.442 -5.247) 15.432 3.778 ( -0.807 -2.538 1.171) 2.909 3.961 ( -7.741 8.402 -2.797) 11.762 5.508 ( 4.684 2.934 0.279) 5.534 5.905 ( 9.728 0.800 9.999) 13.973 6.532 ( 0.704 3.278 -0.890) 3.469 7.119 ( -2.050 -2.560 2.201) 3.950 7.398 ( 1.176 0.638 -1.063) 1.709 9.762 ( -7.012 -3.480 0.730) 7.862 10.378 ( 1.721 -2.275 -0.801) 2.963 11.022 ( -8.291 -9.884 -2.307) 13.106 12.867 ( 0.431 5.055 -0.540) 5.102 14.493 ( -4.564 0.373 3.798) 5.950 15.070 ( 5.588 -0.923 -5.070) 7.602 ======================= Grid point 263 (49/192) ======================= q-point: ( 0.47 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.929 ( -2.129 7.498 -3.517) 8.551 3.460 ( 2.397 -1.729 -6.226) 6.892 3.721 ( 0.601 -0.002 2.445) 2.518 3.931 ( -6.838 11.931 -0.021) 13.752 5.554 ( -0.591 -1.036 -0.272) 1.224 5.964 ( -0.963 -4.784 7.021) 8.550 6.552 ( -1.493 2.187 -1.071) 2.856 7.060 ( -1.990 -1.909 2.047) 3.435 7.408 ( -0.493 -0.128 -2.270) 2.327 9.684 ( -0.033 0.487 1.062) 1.169 10.377 ( 0.139 -3.016 -1.977) 3.609 10.903 ( 3.038 -2.906 -1.774) 4.562 12.899 ( -2.223 4.119 -0.566) 4.714 14.423 ( -3.457 -0.104 0.977) 3.594 15.166 ( 6.317 -0.575 -0.685) 6.380 ======================= Grid point 265 (50/192) ======================= q-point: (-0.47 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.889 ( -8.877 3.377 -1.042) 9.555 3.296 ( -11.280 -7.593 -2.627) 13.849 3.741 ( -2.942 -0.323 0.805) 3.067 4.046 ( 4.980 14.755 -2.135) 15.718 5.462 ( -6.842 -4.859 -1.386) 8.505 5.778 ( -12.070 -9.399 5.410) 16.226 6.525 ( -3.459 0.968 -1.183) 3.782 7.019 ( -1.167 -0.462 -0.633) 1.405 7.378 ( -2.149 -1.171 -3.365) 4.161 9.769 ( 6.726 4.390 1.018) 8.096 10.339 ( 0.118 -2.709 -2.337) 3.580 11.050 ( 12.834 2.013 -1.176) 13.044 12.873 ( -4.414 2.443 -0.332) 5.056 14.375 ( -2.603 0.992 -0.673) 2.866 15.270 ( 6.664 -1.320 3.009) 7.430 ======================= Grid point 266 (51/192) ======================= q-point: (-0.40 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.690 ( -15.524 -0.859 2.985) 15.832 2.984 ( -15.744 -7.411 -1.053) 17.432 3.646 ( -7.032 0.572 -2.419) 7.458 4.288 ( 6.132 9.170 -2.652) 11.346 5.219 ( -13.642 -8.650 -3.092) 16.446 5.401 ( -18.263 -9.478 5.270) 21.240 6.458 ( -4.703 0.017 -1.156) 4.843 7.016 ( 0.436 1.251 -4.176) 4.382 7.317 ( -3.134 -1.636 -4.534) 5.749 9.984 ( 11.028 6.921 0.550) 13.032 10.361 ( 4.635 -0.138 -1.070) 4.759 11.341 ( 17.065 3.237 -1.762) 17.459 12.805 ( -5.060 0.920 0.068) 5.143 14.348 ( -2.923 2.596 -1.252) 4.105 15.362 ( 6.249 -3.028 5.789) 9.040 ======================= Grid point 267 (52/192) ======================= q-point: (-0.33 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.352 ( -20.396 -3.999 6.844) 21.882 2.611 ( -19.254 -7.138 -0.018) 20.535 3.527 ( -7.662 1.166 -4.778) 9.104 4.253 ( -17.576 -6.760 -2.219) 18.961 4.851 ( -18.155 -8.595 2.217) 20.209 5.123 ( -3.135 0.788 -1.910) 3.754 6.369 ( -5.130 -0.527 -1.005) 5.254 7.064 ( 2.883 2.527 -5.934) 7.065 7.240 ( -4.016 -1.208 -6.334) 7.596 10.260 ( 11.965 7.354 -0.169) 14.045 10.507 ( 10.915 2.855 1.478) 11.379 11.682 ( 18.605 2.763 -3.530) 19.137 12.731 ( -3.917 0.480 0.332) 3.960 14.313 ( -5.134 3.674 -0.732) 6.355 15.418 ( 5.001 -5.395 7.356) 10.403 ======================= Grid point 268 (53/192) ======================= q-point: (-0.27 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.928 ( -22.732 -5.490 10.313) 25.559 2.176 ( -23.197 -6.970 0.581) 24.228 3.406 ( -7.865 0.403 -5.543) 9.630 3.650 ( -35.257 -11.905 3.119) 37.343 4.410 ( -22.407 -8.593 0.819) 24.012 5.256 ( 9.413 5.974 -5.782) 12.559 6.277 ( -4.719 -0.636 -0.800) 4.828 7.097 ( -4.255 -1.075 -8.947) 9.965 7.221 ( 4.552 3.977 -4.031) 7.266 10.521 ( 10.264 5.885 -0.626) 11.848 10.797 ( 17.988 5.376 4.482) 19.302 12.025 ( 18.428 1.542 -5.941) 19.423 12.691 ( -1.597 1.371 -0.103) 2.107 14.227 ( -9.707 3.878 0.618) 10.471 15.423 ( 3.377 -8.081 7.778) 11.714 ======================= Grid point 269 (54/192) ======================= q-point: (-0.20 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.477 ( -22.683 -5.853 14.029) 27.306 1.673 ( -27.501 -5.963 0.986) 28.158 2.852 ( -40.680 -8.751 12.334) 43.400 3.320 ( -6.605 2.063 -5.595) 8.898 3.939 ( -22.613 -6.602 -2.042) 23.645 5.479 ( 9.576 4.210 -8.762) 13.646 6.199 ( -3.675 -0.326 -0.609) 3.739 6.955 ( -10.176 -0.929 -14.656) 17.866 7.416 ( 12.132 5.028 5.327) 14.172 10.723 ( 7.506 3.839 -0.145) 8.432 11.217 ( 23.697 4.870 5.445) 24.798 12.335 ( 15.794 0.653 -7.408) 17.457 12.707 ( 1.051 2.991 -2.358) 3.951 14.043 ( -16.564 4.082 1.957) 17.171 15.379 ( 2.866 -10.848 8.226) 13.913 ======================= Grid point 274 (55/192) ======================= q-point: ( 0.13 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.851 ( 10.179 22.831 9.455) 26.726 2.097 ( 11.824 21.885 0.001) 24.875 3.396 ( 9.739 17.314 -2.110) 19.977 3.538 ( 10.860 20.356 -1.170) 23.102 4.313 ( 12.090 21.574 1.263) 24.763 5.365 ( 0.049 -9.323 -2.997) 9.793 6.273 ( 2.653 4.227 -0.489) 5.014 7.094 ( 3.478 4.146 -8.490) 10.068 7.305 ( 0.522 -6.907 -0.981) 6.996 10.596 ( -4.357 -9.359 -0.398) 10.331 10.862 ( -9.276 -17.567 5.465) 20.603 12.049 ( -7.607 -17.653 -3.761) 19.587 12.704 ( -0.383 0.617 -1.696) 1.845 14.351 ( 12.132 6.532 2.366) 13.980 15.203 ( -12.614 3.271 2.803) 13.329 ======================= Grid point 275 (56/192) ======================= q-point: ( 0.20 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.256 ( 10.437 21.831 5.799) 24.883 2.500 ( 12.096 17.455 -0.974) 21.258 3.605 ( 5.767 5.770 -2.993) 8.689 3.946 ( 6.048 21.866 -10.080) 24.825 4.776 ( 17.716 18.539 5.636) 26.255 5.322 ( 4.267 -5.615 4.187) 8.202 6.370 ( 3.084 4.964 -0.493) 5.865 7.147 ( 1.396 -1.039 -4.846) 5.149 7.297 ( 2.586 -1.436 -1.543) 3.336 10.385 ( -9.184 -9.290 -0.469) 13.072 10.569 ( -7.083 -12.141 3.510) 14.487 11.722 ( -9.134 -18.712 -1.793) 20.899 12.730 ( 0.979 3.928 -0.817) 4.129 14.578 ( 7.908 4.407 4.033) 9.911 15.023 ( -9.959 0.219 -2.692) 10.319 ======================= Grid point 276 (57/192) ======================= q-point: ( 0.27 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.623 ( 7.862 19.185 2.479) 20.881 2.861 ( 11.298 14.783 -1.877) 18.700 3.725 ( 3.304 2.210 -1.602) 4.286 4.154 ( -2.459 15.381 -11.601) 19.422 5.231 ( 13.741 13.205 2.722) 19.251 5.420 ( 12.249 -1.674 10.561) 16.260 6.472 ( 2.634 5.232 -0.591) 5.887 7.145 ( 0.628 -2.673 -2.954) 4.033 7.336 ( 2.272 0.453 0.489) 2.368 10.113 ( -11.376 -8.278 -0.192) 14.070 10.386 ( -2.876 -7.335 1.134) 7.960 11.373 ( -10.190 -17.344 -1.125) 20.147 12.812 ( 2.330 6.280 -0.350) 6.707 14.691 ( -2.330 5.698 9.217) 11.084 14.895 ( -0.009 -4.873 -9.955) 11.084 ======================= Grid point 277 (58/192) ======================= q-point: ( 0.33 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.897 ( 3.944 15.415 -0.800) 15.931 3.180 ( 9.446 12.696 -1.862) 15.934 3.755 ( 0.462 -2.521 -0.631) 2.640 4.211 ( -7.370 14.948 -6.577) 17.917 5.457 ( 5.228 4.423 0.423) 6.860 5.691 ( 15.265 0.268 9.845) 18.166 6.558 ( 1.269 4.963 -0.722) 5.173 7.112 ( -0.710 -3.579 -0.049) 3.649 7.382 ( 1.813 1.493 0.453) 2.391 9.859 ( -9.125 -5.804 0.111) 10.815 10.319 ( 1.175 -3.846 -0.186) 4.025 11.047 ( -8.575 -14.334 -1.347) 16.757 12.918 ( 1.416 7.509 -0.382) 7.651 14.615 ( -8.231 2.206 5.128) 9.945 14.937 ( 7.169 -3.599 -6.272) 10.183 ======================= Grid point 278 (59/192) ======================= q-point: ( 0.40 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.063 ( -0.890 12.414 -2.611) 12.717 3.407 ( 4.376 5.621 -1.830) 7.355 3.715 ( -0.517 -2.655 1.114) 2.926 4.221 ( -9.258 16.808 -3.116) 19.440 5.539 ( 1.557 0.087 -0.182) 1.570 5.865 ( 6.828 -4.725 6.720) 10.682 6.607 ( -0.941 4.173 -0.879) 4.367 7.060 ( -0.968 -3.335 1.371) 3.733 7.416 ( 0.167 1.277 -0.334) 1.331 9.708 ( -3.371 -2.077 0.453) 3.985 10.325 ( 2.108 -2.738 -0.847) 3.558 10.830 ( -1.524 -9.217 -1.569) 9.473 12.993 ( -1.608 7.225 -0.533) 7.421 14.504 ( -5.800 0.873 1.735) 6.116 15.030 ( 7.232 -3.033 -2.128) 8.126 ======================= Grid point 279 (60/192) ======================= q-point: (-0.53 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.103 ( -7.662 9.506 -1.412) 12.291 3.382 ( -6.284 -4.788 -2.483) 8.281 3.735 ( 2.208 0.662 2.407) 3.333 4.252 ( -6.961 18.918 -2.599) 20.325 5.505 ( -3.441 -3.996 -1.322) 5.436 5.826 ( -3.575 -8.556 5.134) 10.599 6.605 ( -3.407 2.870 -0.981) 4.562 7.023 ( -0.202 -1.663 0.389) 1.720 7.407 ( -2.003 0.145 -1.322) 2.404 9.711 ( 3.773 1.957 0.581) 4.290 10.306 ( -0.200 -3.630 -1.672) 4.001 10.846 ( 9.891 -2.951 -0.855) 10.357 12.998 ( -5.130 5.265 -0.385) 7.361 14.441 ( -3.268 2.261 -0.524) 4.008 15.121 ( 7.265 -4.044 1.366) 8.426 ======================= Grid point 280 (61/192) ======================= q-point: (-0.47 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.976 ( -15.049 4.432 2.255) 15.849 3.167 ( -12.289 -4.663 -2.335) 13.350 3.738 ( -2.193 -0.293 -0.243) 2.225 4.363 ( -1.419 16.097 -3.007) 16.437 5.336 ( -9.394 -7.678 -2.228) 12.335 5.590 ( -12.997 -8.333 5.016) 16.234 6.552 ( -5.108 1.533 -0.972) 5.421 7.021 ( 0.498 0.618 -2.296) 2.429 7.357 ( -3.151 -0.712 -2.327) 3.982 9.866 ( 9.664 4.881 0.370) 10.833 10.287 ( 2.303 -2.193 -1.471) 3.504 11.064 ( 16.178 -0.395 -0.562) 16.193 12.929 ( -7.028 2.623 -0.014) 7.502 14.432 ( -2.296 4.931 -2.174) 5.858 15.196 ( 7.203 -6.189 4.366) 10.452 ======================= Grid point 281 (62/192) ======================= q-point: (-0.40 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.688 ( -20.236 -0.072 5.108) 20.871 2.872 ( -17.190 -3.451 -0.982) 17.561 3.669 ( -5.992 1.294 -3.325) 6.973 4.429 ( -6.805 3.061 -6.791) 10.089 5.059 ( -13.518 -4.821 3.450) 14.761 5.272 ( -14.083 -3.400 2.206) 14.654 6.466 ( -5.899 0.606 -0.839) 5.989 7.052 ( 1.483 2.293 -4.911) 5.619 7.294 ( -3.319 -0.426 -3.303) 4.702 10.115 ( 12.492 5.564 -0.137) 13.675 10.359 ( 7.527 0.044 0.151) 7.528 11.368 ( 18.823 0.036 -1.236) 18.863 12.826 ( -6.357 0.785 0.140) 6.407 14.446 ( -3.566 7.177 -2.552) 8.410 15.241 ( 6.677 -8.914 6.049) 12.674 ======================= Grid point 282 (63/192) ======================= q-point: (-0.33 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.296 ( -23.593 -2.097 7.439) 24.827 2.511 ( -21.020 -2.775 -0.167) 21.203 3.564 ( -8.122 2.070 -4.552) 9.538 4.091 ( -25.999 -8.385 -6.832) 28.159 4.735 ( -21.620 -2.262 6.050) 22.565 5.197 ( 3.330 5.669 -0.879) 6.634 6.367 ( -5.862 0.131 -0.632) 5.897 7.111 ( 1.907 2.003 -5.703) 6.338 7.244 ( -2.413 1.770 -4.422) 5.339 10.379 ( 12.090 3.764 -0.778) 12.686 10.553 ( 13.983 1.686 3.064) 14.414 11.703 ( 19.597 0.360 -2.562) 19.767 12.741 ( -3.690 0.122 -0.348) 3.709 14.434 ( -6.950 7.891 -1.042) 10.567 15.245 ( 5.441 -11.328 5.553) 13.740 ======================= Grid point 290 (64/192) ======================= q-point: ( 0.20 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.669 ( 8.986 19.075 4.690) 21.601 2.843 ( 9.549 16.823 -0.496) 19.350 3.693 ( 3.207 2.953 -3.307) 5.472 4.356 ( -0.063 18.040 -12.420) 21.902 5.098 ( 14.527 10.791 10.639) 20.992 5.266 ( 5.652 3.508 1.244) 6.768 6.475 ( 3.264 5.366 -0.582) 6.308 7.101 ( 1.097 -2.947 -4.542) 5.524 7.304 ( 2.438 1.686 -1.159) 3.183 10.176 ( -6.747 -11.577 -0.516) 13.410 10.366 ( -3.712 -7.900 1.016) 8.787 11.366 ( -9.596 -17.025 -0.716) 19.556 12.829 ( 3.018 6.061 -0.095) 6.771 14.614 ( 9.661 -0.738 -2.432) 9.990 15.028 ( -13.037 0.367 3.792) 13.582 ======================= Grid point 291 (65/192) ======================= q-point: ( 0.27 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.963 ( 5.688 14.675 0.897) 15.764 3.174 ( 9.238 16.149 1.201) 18.643 3.724 ( 0.041 -1.932 -2.057) 2.823 4.486 ( -4.513 17.224 -9.538) 20.199 5.379 ( 11.332 -1.732 6.311) 13.085 5.459 ( 9.190 8.779 3.602) 13.210 6.579 ( 2.441 5.355 -0.609) 5.916 7.079 ( 0.058 -3.785 -2.043) 4.302 7.366 ( 2.373 2.457 0.538) 3.458 9.939 ( -8.023 -9.026 -0.364) 12.082 10.272 ( -0.428 -3.935 -0.166) 3.962 11.043 ( -8.725 -15.631 -0.234) 17.903 12.957 ( 3.215 8.030 -0.071) 8.650 14.754 ( 8.597 -2.444 -3.020) 9.434 14.815 ( -11.608 0.061 2.763) 11.933 ======================= Grid point 292 (66/192) ======================= q-point: ( 0.33 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.166 ( 2.976 11.488 -2.008) 12.036 3.442 ( 3.267 12.853 3.442) 13.701 3.679 ( -0.072 -4.534 -0.827) 4.610 4.556 ( -7.996 18.863 -5.920) 21.326 5.502 ( 3.991 0.113 1.238) 4.180 5.660 ( 10.027 -3.413 4.569) 11.535 6.659 ( 0.598 5.056 -0.655) 5.133 7.031 ( -0.479 -4.435 0.116) 4.462 7.425 ( 1.188 2.632 0.929) 3.033 9.748 ( -5.154 -5.202 -0.216) 7.326 10.266 ( 2.131 -1.250 -0.366) 2.497 10.775 ( -5.033 -12.767 -0.603) 13.737 13.079 ( 0.954 8.251 -0.337) 8.313 14.640 ( -8.709 0.488 1.597) 8.868 14.864 ( 7.700 -3.566 -2.025) 8.724 ======================= Grid point 293 (67/192) ======================= q-point: ( 0.40 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.294 ( -1.145 10.285 -3.131) 10.812 3.458 ( -7.131 -0.329 1.894) 7.386 3.701 ( 2.863 1.079 2.879) 4.201 4.596 ( -9.385 19.926 -3.921) 22.372 5.509 ( -1.490 -3.164 -1.107) 3.668 5.729 ( 4.766 -8.277 3.761) 10.265 6.691 ( -2.351 4.032 -0.693) 4.719 6.991 ( 0.835 -3.414 0.525) 3.553 7.447 ( -1.312 1.665 0.641) 2.215 9.676 ( 0.745 -1.125 -0.086) 1.352 10.282 ( -0.038 -1.376 -0.618) 1.509 10.663 ( 5.007 -7.367 -0.596) 8.928 13.134 ( -3.409 6.349 -0.422) 7.219 14.536 ( -4.934 2.580 0.001) 5.568 14.949 ( 7.114 -5.110 0.089) 8.759 ======================= Grid point 295 (68/192) ======================= q-point: (-0.53 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.264 ( -12.842 1.254 3.023) 13.252 3.320 ( -7.231 3.839 -3.910) 9.072 3.729 ( 0.980 -1.564 2.634) 3.216 4.631 ( -8.604 17.392 -3.621) 19.739 5.392 ( -5.743 -6.836 -1.542) 9.060 5.663 ( -3.767 -6.704 3.561) 8.475 6.657 ( -4.848 2.112 -0.680) 5.332 6.998 ( 2.206 -0.709 -0.781) 2.445 7.415 ( -3.442 0.547 -0.098) 3.486 9.751 ( 7.240 1.763 -0.098) 7.452 10.249 ( -0.469 -1.879 -1.134) 2.244 10.789 ( 13.767 -2.518 0.051) 13.996 13.086 ( -7.377 3.192 -0.106) 8.039 14.522 ( -1.875 5.843 -2.277) 6.546 15.006 ( 6.630 -7.372 2.895) 10.328 ======================= Grid point 296 (69/192) ======================= q-point: (-0.47 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.006 ( -16.263 -1.608 2.870) 16.593 3.148 ( -16.175 2.162 -0.496) 16.327 3.725 ( -0.153 -0.798 -1.368) 1.591 4.602 ( -9.208 4.240 -7.635) 12.691 5.220 ( -8.216 -0.075 3.524) 8.940 5.475 ( -11.787 -3.302 3.113) 12.630 6.577 ( -5.923 0.777 -0.690) 6.014 7.043 ( 2.253 1.532 -2.870) 3.957 7.353 ( -3.748 0.296 -0.747) 3.833 9.941 ( 11.848 2.185 -0.258) 12.051 10.260 ( 3.493 -0.416 -0.663) 3.580 11.048 ( 17.584 -0.809 0.022) 17.603 12.963 ( -8.480 0.702 0.142) 8.510 14.570 ( -1.543 8.620 -3.948) 9.606 15.030 ( 6.329 -10.125 5.021) 12.953 ======================= Grid point 307 (70/192) ======================= q-point: ( 0.27 0.27 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.216 ( 3.463 11.069 -0.432) 11.606 3.449 ( 10.587 9.376 2.115) 14.299 3.678 ( -3.748 -1.283 0.889) 4.060 4.800 ( 2.563 13.068 -7.047) 15.067 5.352 ( 7.510 -0.085 3.353) 8.225 5.581 ( 0.287 3.177 1.583) 3.562 6.680 ( 2.739 4.698 -0.489) 5.460 7.001 ( -1.126 -3.900 -0.812) 4.140 7.425 ( 2.191 3.125 0.838) 3.908 9.770 ( -4.405 -7.471 -0.479) 8.686 10.235 ( 0.713 0.241 -0.638) 0.987 10.758 ( -7.861 -12.818 0.258) 15.039 13.116 ( 3.980 7.369 -0.082) 8.375 14.664 ( 6.283 -4.288 -4.111) 8.647 14.842 ( -9.121 0.664 4.119) 10.030 ======================= Grid point 308 (71/192) ======================= q-point: ( 0.33 0.27 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.360 ( 2.238 8.113 -2.173) 8.692 3.574 ( -4.048 -3.933 0.192) 5.647 3.668 ( 3.398 7.009 6.183) 9.945 4.928 ( -5.436 17.606 -5.220) 19.151 5.474 ( 6.627 -2.415 1.504) 7.212 5.554 ( 0.295 -7.040 0.170) 7.049 6.757 ( 0.244 4.813 -0.316) 4.829 6.941 ( -0.233 -4.584 0.258) 4.597 7.476 ( 0.365 2.143 1.514) 2.649 9.661 ( -1.495 -3.250 -0.601) 3.627 10.278 ( 1.517 2.625 -0.203) 3.039 10.545 ( -2.177 -10.243 -0.066) 10.472 13.223 ( 0.361 5.592 -0.379) 5.616 14.651 ( -4.774 1.232 -0.302) 4.939 14.792 ( 4.374 -3.881 0.269) 5.854 ======================= Grid point 309 (72/192) ======================= q-point: (-0.60 0.27 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.400 ( -6.184 -1.343 -1.541) 6.513 3.494 ( -2.253 6.360 -0.330) 6.756 3.711 ( -1.599 -1.070 6.211) 6.502 4.955 ( -10.184 13.120 -4.330) 17.164 5.411 ( -3.830 -5.151 -0.742) 6.461 5.586 ( 5.633 -4.833 1.340) 7.542 6.757 ( -4.299 2.194 -0.266) 4.833 6.935 ( 3.492 -1.741 0.072) 3.902 7.474 ( -2.244 0.871 1.371) 2.770 9.662 ( 3.609 -0.358 -0.585) 3.673 10.273 ( -3.401 0.294 -0.443) 3.442 10.550 ( 10.288 -3.510 0.164) 10.871 13.225 ( -4.852 2.386 -0.327) 5.417 14.614 ( -2.525 5.066 -1.289) 5.805 14.832 ( 5.366 -6.243 1.379) 8.347 ======================= Grid point 323 (73/192) ======================= q-point: ( 0.33 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 308 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.487 ( -1.933 -3.866 -1.266) 4.504 3.487 ( 1.933 3.866 -1.266) 4.504 3.742 ( -0.000 -0.000 8.089) 8.089 5.160 ( -0.000 -0.000 -4.805) 4.805 5.439 ( -1.180 -2.360 -0.005) 2.638 5.439 ( 1.180 2.360 -0.005) 2.638 6.850 ( -2.033 -4.066 0.125) 4.548 6.850 ( 2.033 4.066 0.125) 4.548 7.499 ( -0.000 -0.000 1.820) 1.820 9.628 ( -0.000 -0.000 -0.792) 0.792 10.373 ( -3.097 -6.193 0.019) 6.924 10.373 ( 3.097 6.193 0.019) 6.924 13.282 ( -0.000 -0.000 -0.443) 0.443 14.707 ( -2.047 -4.095 0.034) 4.578 14.707 ( 2.047 4.095 0.034) 4.578 ======================= Grid point 482 (74/192) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( 0.000 -0.000 29.013) 29.013 1.188 ( 0.000 -0.000 29.013) 29.013 1.911 ( -0.000 0.000 47.884) 47.884 3.026 ( 0.000 0.000 -10.600) 10.600 3.026 ( -0.000 0.000 -10.600) 10.600 5.416 ( -0.000 -0.000 -24.696) 24.696 6.096 ( 0.000 -0.000 -0.560) 0.560 6.096 ( -0.000 0.000 -0.560) 0.560 9.604 ( 0.000 0.000 4.118) 4.118 10.994 ( 0.000 -0.000 3.112) 3.112 10.994 ( 0.000 0.000 3.112) 3.112 12.653 ( 0.000 -0.000 -2.354) 2.354 12.653 ( -0.000 -0.000 -2.354) 2.354 13.126 ( -0.000 0.000 -1.152) 1.152 16.017 ( 0.000 0.000 0.659) 0.659 ======================= Grid point 483 (75/192) ======================= q-point: ( 0.07 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( 5.452 3.148 26.785) 27.515 1.260 ( 6.137 3.543 29.165) 30.014 2.195 ( 20.784 12.000 35.077) 42.502 3.078 ( 3.414 1.971 -9.745) 10.512 3.143 ( 11.252 6.496 -8.713) 15.644 5.400 ( -1.008 -0.582 -22.464) 22.494 6.111 ( 1.152 0.665 -0.616) 1.466 6.247 ( 11.852 6.843 -5.756) 14.847 8.729 ( -45.751 -26.415 14.531) 54.791 10.986 ( -2.054 -1.186 2.769) 3.646 11.540 ( 16.687 9.634 -4.920) 19.887 12.619 ( -1.624 -0.937 -2.066) 2.790 12.643 ( -0.823 -0.475 -6.064) 6.138 13.352 ( 20.560 11.870 -1.860) 23.813 15.767 ( -18.822 -10.867 7.591) 23.021 ======================= Grid point 484 (76/192) ======================= q-point: ( 0.13 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.422 ( 11.598 6.696 20.880) 24.805 1.525 ( 16.162 9.331 19.888) 27.273 2.702 ( 21.336 12.318 13.315) 28.004 3.182 ( 5.595 3.230 -8.281) 10.503 3.536 ( 22.474 12.975 -0.523) 25.955 5.386 ( 0.138 0.080 -16.598) 16.599 6.150 ( 2.233 1.289 -0.774) 2.693 6.562 ( 14.238 8.220 -10.813) 19.678 7.906 ( -25.969 -14.993 8.121) 31.067 10.892 ( -6.258 -3.613 1.736) 7.432 11.531 ( -11.564 -6.676 4.409) 14.062 12.555 ( -7.895 -4.558 -10.992) 14.280 12.589 ( -0.740 -0.427 -1.169) 1.448 13.942 ( 25.756 14.870 -3.304) 29.924 15.319 ( -17.750 -10.248 11.689) 23.595 ======================= Grid point 485 (77/192) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.725 ( 14.208 8.203 14.140) 21.658 1.941 ( 18.787 10.847 10.363) 24.042 3.143 ( 17.121 9.885 -4.492) 20.274 3.332 ( 7.333 4.234 -6.161) 10.472 4.125 ( 27.436 15.840 6.487) 32.338 5.419 ( 2.910 1.680 -8.180) 8.843 6.213 ( 3.241 1.871 -1.005) 3.875 6.860 ( 11.033 6.370 -10.619) 16.585 7.485 ( -11.716 -6.764 -0.153) 13.529 10.699 ( -10.482 -6.052 0.670) 12.122 11.182 ( -16.986 -9.807 7.638) 21.048 12.291 ( -14.427 -8.329 -9.883) 19.369 12.593 ( 1.177 0.680 -0.239) 1.380 14.426 ( 16.178 9.341 -2.155) 18.805 14.994 ( -10.701 -6.178 9.531) 15.605 ======================= Grid point 486 (78/192) ======================= q-point: ( 0.27 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.053 ( 13.911 8.032 7.772) 17.845 2.349 ( 16.312 9.418 3.573) 19.171 3.491 ( 13.078 7.550 -10.923) 18.637 3.511 ( 8.003 4.621 -3.496) 9.880 4.732 ( 24.089 13.908 6.166) 28.490 5.532 ( 7.326 4.230 0.536) 8.476 6.296 ( 3.861 2.229 -1.243) 4.628 7.045 ( 4.775 2.757 -8.164) 9.852 7.338 ( -1.537 -0.887 -3.527) 3.948 10.424 ( -13.005 -7.508 0.240) 15.019 10.805 ( -14.952 -8.632 5.340) 18.072 11.922 ( -17.161 -9.908 -6.809) 20.953 12.641 ( 2.882 1.664 0.148) 3.331 14.699 ( 7.456 4.305 -7.242) 11.250 14.810 ( -5.062 -2.922 12.297) 13.616 ======================= Grid point 487 (79/192) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.350 ( 11.706 6.758 2.155) 13.688 2.687 ( 13.290 7.673 -1.915) 15.465 3.687 ( 7.050 4.071 -0.694) 8.171 3.729 ( 7.330 4.232 -8.808) 12.216 5.184 ( 14.864 8.582 2.139) 17.297 5.765 ( 12.491 7.212 7.245) 16.141 6.384 ( 3.718 2.146 -1.427) 4.524 7.104 ( 1.400 0.809 -6.471) 6.670 7.360 ( 1.882 1.086 -1.818) 2.833 10.124 ( -12.608 -7.279 0.540) 14.568 10.523 ( -9.196 -5.309 1.280) 10.696 11.522 ( -17.212 -9.937 -4.177) 20.309 12.717 ( 3.463 1.999 -0.043) 3.999 14.666 ( -4.643 -2.680 -1.840) 5.668 14.875 ( 5.248 3.030 4.658) 7.643 ======================= Grid point 488 (80/192) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.582 ( 8.363 4.829 -2.234) 9.912 2.969 ( 11.446 6.608 -6.562) 14.756 3.821 ( 4.322 2.495 1.701) 5.273 3.822 ( 0.886 0.511 -3.290) 3.445 5.435 ( 7.694 4.442 0.095) 8.885 6.045 ( 10.251 5.918 9.375) 15.100 6.459 ( 2.621 1.513 -1.535) 3.393 7.128 ( 0.546 0.315 -4.361) 4.406 7.389 ( 0.425 0.245 0.414) 0.642 9.869 ( -9.075 -5.239 1.192) 10.546 10.388 ( -2.769 -1.599 -1.762) 3.650 11.153 ( -14.308 -8.261 -3.028) 16.797 12.790 ( 2.754 1.590 -0.471) 3.215 14.565 ( -4.162 -2.403 0.239) 4.812 14.988 ( 4.874 2.814 0.972) 5.712 ======================= Grid point 489 (81/192) ======================= q-point: ( 0.47 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.729 ( 4.357 2.515 -4.844) 6.983 3.205 ( 8.395 4.847 -11.091) 14.730 3.796 ( -2.004 -1.157 2.219) 3.206 3.875 ( 0.163 0.094 3.250) 3.256 5.549 ( 2.138 1.235 -0.233) 2.480 6.183 ( 1.191 0.687 9.555) 9.653 6.499 ( 0.776 0.448 -1.579) 1.816 7.122 ( -1.097 -0.633 -1.000) 1.613 7.378 ( -1.378 -0.796 -0.153) 1.598 9.726 ( -3.120 -1.801 1.689) 3.979 10.364 ( -0.564 -0.326 -2.833) 2.907 10.911 ( -5.405 -3.121 -3.118) 6.977 12.836 ( 1.090 0.629 -0.783) 1.483 14.476 ( -3.553 -2.051 1.366) 4.324 15.108 ( 5.754 3.322 -0.901) 6.705 ======================= Grid point 490 (82/192) ======================= q-point: (-0.47 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.779 ( -0.061 -0.035 -5.177) 5.177 3.282 ( -3.161 -1.825 -10.656) 11.264 3.816 ( 5.244 3.028 1.145) 6.163 3.825 ( -4.443 -2.565 3.587) 6.260 5.527 ( -4.200 -2.425 -0.135) 4.851 6.090 ( -9.179 -5.300 9.966) 14.549 6.493 ( -1.237 -0.714 -1.564) 2.119 7.076 ( -2.869 -1.656 2.052) 3.897 7.326 ( -3.063 -1.769 -3.239) 4.796 9.732 ( 3.596 2.076 1.681) 4.479 10.328 ( -1.933 -1.116 -2.685) 3.492 10.941 ( 7.293 4.211 -3.170) 8.998 12.838 ( -0.858 -0.495 -0.783) 1.263 14.404 ( -2.619 -1.512 2.035) 3.645 15.251 ( 6.484 3.744 -1.433) 7.623 ======================= Grid point 491 (83/192) ======================= q-point: (-0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.723 ( -4.891 -2.824 -2.694) 6.257 3.095 ( -11.659 -6.732 -4.070) 14.065 3.680 ( -7.784 -4.494 2.158) 9.244 3.994 ( 8.243 4.759 -8.576) 12.812 5.358 ( -10.143 -5.856 0.842) 11.742 5.777 ( -17.494 -10.100 11.264) 23.129 6.445 ( -2.829 -1.633 -1.501) 3.595 7.001 ( -3.185 -1.839 1.911) 4.145 7.244 ( -3.971 -2.292 -6.088) 7.622 9.880 ( 8.968 5.177 1.177) 10.422 10.325 ( 2.466 1.424 -1.334) 3.145 11.185 ( 12.852 7.420 -3.061) 15.153 12.801 ( -2.274 -1.313 -0.469) 2.667 14.356 ( -1.657 -0.957 2.450) 3.109 15.397 ( 5.971 3.447 -1.046) 6.974 ======================= Grid point 492 (84/192) ======================= q-point: (-0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.552 ( -10.023 -5.787 2.786) 11.904 2.784 ( -15.121 -8.730 0.447) 17.466 3.489 ( -8.408 -4.855 -1.369) 9.805 4.094 ( -2.149 -1.241 -18.177) 18.346 5.111 ( -9.747 -5.627 5.648) 12.593 5.321 ( -20.915 -12.075 10.706) 26.417 6.369 ( -3.692 -2.132 -1.391) 4.485 6.957 ( -0.152 -0.087 -1.182) 1.195 7.143 ( -4.884 -2.820 -7.365) 9.276 10.122 ( 11.582 6.687 0.530) 13.384 10.460 ( 9.391 5.422 1.907) 11.011 11.497 ( 13.870 8.008 -3.902) 16.485 12.743 ( -2.546 -1.470 -0.041) 2.941 14.321 ( -1.634 -0.943 2.992) 3.537 15.514 ( 4.051 2.339 -0.426) 4.697 ======================= Grid point 493 (85/192) ======================= q-point: (-0.27 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.271 ( -14.003 -8.085 9.715) 18.863 2.403 ( -18.109 -10.455 4.257) 21.339 3.310 ( -6.972 -4.025 -5.601) 9.807 3.828 ( -19.755 -11.405 -15.644) 27.660 4.729 ( -24.224 -13.986 11.039) 30.070 5.098 ( 1.865 1.077 -0.345) 2.181 6.282 ( -3.759 -2.170 -1.215) 4.507 6.960 ( -4.158 -2.401 -8.274) 9.566 7.072 ( 3.664 2.115 -3.293) 5.361 10.390 ( 11.355 6.556 0.238) 13.114 10.758 ( 16.521 9.538 6.605) 20.188 11.807 ( 12.850 7.419 -6.326) 16.130 12.693 ( -1.680 -0.970 0.146) 1.945 14.263 ( -3.857 -2.227 3.731) 5.811 15.578 ( 1.504 0.869 0.110) 1.741 ======================= Grid point 494 (86/192) ======================= q-point: (-0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.931 ( -15.140 -8.741 16.160) 23.807 1.953 ( -20.743 -11.976 8.639) 25.463 3.171 ( -5.114 -2.953 -8.647) 10.471 3.290 ( -25.351 -14.636 -0.655) 29.280 4.149 ( -25.360 -14.641 5.158) 29.734 5.199 ( 5.385 3.109 -9.310) 11.195 6.202 ( -3.133 -1.809 -0.988) 3.750 6.780 ( -9.920 -5.727 -10.577) 15.591 7.312 ( 16.063 9.274 0.632) 18.559 10.630 ( 9.273 5.354 0.637) 10.727 11.200 ( 21.062 12.160 10.685) 26.565 12.081 ( 10.929 6.310 -10.117) 16.174 12.669 ( -0.431 -0.249 -0.209) 0.540 14.117 ( -9.539 -5.507 3.774) 11.644 15.593 ( 0.306 0.177 1.208) 1.259 ======================= Grid point 495 (87/192) ======================= q-point: (-0.13 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.486 ( -18.533 -10.700 16.628) 27.101 1.597 ( -13.446 -7.763 21.839) 26.795 2.708 ( -24.863 -14.355 18.166) 33.974 3.075 ( -3.205 -1.850 -10.269) 10.915 3.599 ( -21.692 -12.524 -2.077) 25.134 5.313 ( 4.276 2.469 -17.197) 17.892 6.141 ( -2.095 -1.209 -0.767) 2.537 6.521 ( -12.312 -7.108 -10.039) 17.404 7.827 ( 29.656 17.122 8.715) 35.336 10.812 ( 6.591 3.805 1.612) 7.779 11.643 ( 14.215 8.207 8.273) 18.381 12.309 ( 9.282 5.359 -11.886) 16.005 12.668 ( 0.189 0.109 -1.046) 1.068 13.798 ( -18.446 -10.650 1.332) 21.341 15.632 ( 4.338 2.504 4.346) 6.632 ======================= Grid point 496 (88/192) ======================= q-point: (-0.07 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( -5.885 -3.398 27.680) 28.502 1.331 ( -9.358 -5.403 26.620) 28.729 2.180 ( -19.856 -11.464 36.566) 43.160 3.026 ( -1.100 -0.635 -10.828) 10.903 3.192 ( -13.022 -7.518 -8.109) 17.084 5.389 ( 2.310 1.333 -22.525) 22.682 6.106 ( -0.963 -0.556 -0.613) 1.270 6.242 ( -10.908 -6.298 -5.422) 13.713 8.715 ( 47.505 27.427 14.797) 56.814 10.933 ( 3.969 2.292 2.626) 5.282 11.616 ( -21.296 -12.295 -4.903) 25.075 12.527 ( 9.051 5.225 -4.562) 11.403 12.669 ( -0.227 -0.131 -1.923) 1.941 13.337 ( -17.824 -10.290 -1.108) 20.611 15.827 ( 11.835 6.833 5.425) 14.703 ======================= Grid point 498 (89/192) ======================= q-point: ( 0.07 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.371 ( 7.658 15.025 20.350) 26.429 1.475 ( 3.897 14.517 23.790) 28.141 2.559 ( 13.563 22.511 21.154) 33.737 3.105 ( 6.095 2.527 -9.495) 11.562 3.438 ( 8.685 20.818 -3.548) 22.835 5.362 ( 0.637 -3.182 -18.692) 18.972 6.134 ( 1.432 1.830 -0.701) 2.427 6.459 ( 8.834 12.727 -9.686) 18.271 8.052 ( -16.722 -33.954 10.941) 39.398 10.890 ( -0.116 -6.885 1.861) 7.133 11.655 ( -8.748 -4.373 3.479) 10.380 12.435 ( 1.566 -13.027 -7.707) 15.217 12.669 ( -1.090 0.233 -3.902) 4.058 13.731 ( 17.604 21.735 -1.255) 27.998 15.553 ( -16.010 -7.558 8.157) 19.493 ======================= Grid point 499 (90/192) ======================= q-point: ( 0.13 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.676 ( 7.774 17.999 15.562) 25.032 1.791 ( 13.697 16.327 14.156) 25.585 2.998 ( 13.736 16.528 0.916) 21.510 3.263 ( 7.210 5.700 -7.080) 11.601 3.905 ( 19.224 22.808 4.665) 30.192 5.362 ( 2.963 -2.577 -11.621) 12.267 6.190 ( 2.313 2.802 -0.849) 3.731 6.745 ( 10.510 9.354 -11.110) 17.928 7.564 ( -10.374 -17.203 2.468) 20.240 10.769 ( -5.349 -8.050 0.654) 9.687 11.341 ( -14.569 -13.465 8.535) 21.597 12.283 ( -2.551 -16.862 -8.277) 18.956 12.637 ( -2.581 1.698 -2.878) 4.222 14.226 ( 18.044 11.952 -0.559) 21.650 15.218 ( -17.156 -0.139 7.753) 18.827 ======================= Grid point 500 (91/192) ======================= q-point: ( 0.20 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.001 ( 8.475 18.608 10.916) 23.178 2.198 ( 14.542 14.399 6.246) 21.397 3.350 ( 11.848 9.521 -9.622) 17.989 3.464 ( 6.986 10.233 -5.715) 13.644 4.494 ( 22.322 20.279 7.554) 31.090 5.424 ( 6.789 -1.091 -3.213) 7.590 6.268 ( 2.933 3.677 -1.043) 4.818 6.975 ( 7.165 4.669 -9.266) 12.610 7.336 ( -2.384 -7.094 -2.845) 8.006 10.550 ( -10.160 -8.518 -0.244) 13.260 10.947 ( -14.228 -13.666 7.446) 21.087 12.011 ( -8.935 -17.099 -6.884) 20.484 12.641 ( 0.267 3.184 -0.782) 3.289 14.567 ( 12.294 4.473 -0.995) 13.120 14.970 ( -13.184 2.566 6.617) 14.973 ======================= Grid point 501 (92/192) ======================= q-point: ( 0.27 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.320 ( 6.938 18.128 6.002) 20.317 2.559 ( 12.412 11.482 0.349) 16.912 3.592 ( 8.721 4.360 -6.252) 11.583 3.694 ( 5.819 11.668 -7.600) 15.092 5.018 ( 17.045 14.202 4.401) 22.618 5.589 ( 12.494 1.446 4.439) 13.337 6.360 ( 2.987 4.151 -1.228) 5.259 7.074 ( 2.555 0.141 -6.964) 7.419 7.320 ( 3.169 -0.555 -3.187) 4.529 10.268 ( -12.418 -8.048 -0.225) 14.800 10.612 ( -10.056 -10.418 3.511) 14.899 11.657 ( -12.732 -15.427 -4.450) 20.492 12.702 ( 2.149 4.265 -0.046) 4.776 14.738 ( 1.451 0.313 -10.401) 10.507 14.824 ( -3.060 2.599 13.883) 14.452 ======================= Grid point 502 (93/192) ======================= q-point: ( 0.33 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.585 ( 3.845 15.934 1.531) 16.462 2.862 ( 10.569 10.219 -4.399) 15.345 3.743 ( 5.433 1.043 -2.619) 6.121 3.865 ( 1.439 9.731 -4.079) 10.649 5.344 ( 9.240 7.162 0.665) 11.710 5.864 ( 15.162 2.579 8.544) 17.594 6.447 ( 2.200 4.046 -1.354) 4.800 7.105 ( 1.728 -0.667 -5.190) 5.511 7.373 ( 2.106 0.498 -0.611) 2.248 9.987 ( -11.080 -6.503 0.486) 12.856 10.409 ( -3.965 -5.805 -0.300) 7.036 11.286 ( -13.149 -13.169 -2.854) 18.827 12.786 ( 1.930 5.008 -0.169) 5.370 14.644 ( -6.740 -0.162 -1.907) 7.007 14.910 ( 5.904 0.633 3.579) 6.933 ======================= Grid point 503 (94/192) ======================= q-point: ( 0.40 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.765 ( 0.580 12.528 -2.063) 12.710 3.126 ( 8.372 9.312 -8.233) 14.986 3.790 ( 0.912 -2.081 0.569) 2.342 3.944 ( -2.572 8.556 0.380) 8.943 5.508 ( 4.504 2.574 -0.290) 5.196 6.091 ( 8.990 -1.248 8.874) 12.693 6.509 ( 0.519 3.372 -1.411) 3.692 7.115 ( 0.541 -1.566 -2.525) 3.020 7.394 ( -0.322 0.597 0.567) 0.884 9.781 ( -6.342 -3.681 1.190) 7.429 10.348 ( 0.609 -2.364 -2.217) 3.297 10.974 ( -8.766 -9.326 -2.611) 13.063 12.857 ( 0.165 5.046 -0.552) 5.079 14.535 ( -5.279 -0.905 0.415) 5.372 15.021 ( 6.521 0.537 0.184) 6.545 ======================= Grid point 504 (95/192) ======================= q-point: ( 0.47 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.854 ( -2.939 9.307 -3.886) 10.505 3.293 ( 1.636 3.216 -10.590) 11.188 3.778 ( 0.880 -0.130 3.333) 3.449 3.949 ( -5.878 7.717 1.697) 9.847 5.548 ( -0.674 -1.478 -0.348) 1.662 6.123 ( -1.106 -6.386 8.916) 11.022 6.527 ( -1.653 2.273 -1.455) 3.165 7.091 ( -1.049 -2.352 0.493) 2.623 7.370 ( -2.911 0.104 -0.973) 3.070 9.709 ( 0.302 0.072 1.471) 1.503 10.332 ( -0.648 -2.652 -2.505) 3.705 10.858 ( 3.164 -2.184 -2.887) 4.808 12.886 ( -2.238 4.215 -0.753) 4.832 14.447 ( -3.810 -0.823 1.510) 4.180 15.148 ( 7.610 0.558 -1.145) 7.716 ======================= Grid point 506 (96/192) ======================= q-point: (-0.47 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.845 ( -7.158 6.241 -3.197) 10.020 3.214 ( -8.639 -4.603 -6.074) 11.520 3.776 ( -4.433 -1.450 2.589) 5.334 3.977 ( 0.868 11.468 -4.127) 12.219 5.450 ( -6.769 -5.156 0.088) 8.510 5.931 ( -11.252 -10.047 9.841) 18.011 6.499 ( -3.538 1.119 -1.449) 3.984 7.035 ( -2.597 -2.133 1.879) 3.850 7.301 ( -4.477 -0.709 -4.006) 6.050 9.791 ( 6.640 3.727 1.176) 7.705 10.296 ( 0.600 -1.868 -2.008) 2.807 11.012 ( 12.591 2.732 -2.621) 13.148 12.864 ( -4.186 2.711 -0.591) 5.022 14.389 ( -2.544 0.227 1.939) 3.207 15.288 ( 8.103 -0.248 -1.109) 8.182 ======================= Grid point 507 (97/192) ======================= q-point: (-0.40 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.726 ( -11.979 2.673 0.601) 12.289 2.958 ( -13.671 -6.581 -1.598) 15.256 3.625 ( -9.856 -1.322 0.306) 9.949 4.113 ( 1.073 6.070 -13.586) 14.919 5.234 ( -10.407 -5.797 2.845) 12.248 5.559 ( -18.907 -11.051 10.969) 24.493 6.433 ( -4.712 0.243 -1.370) 4.913 6.976 ( -2.105 -0.540 0.108) 2.176 7.209 ( -5.063 -1.063 -6.228) 8.096 9.994 ( 10.689 6.062 0.450) 12.296 10.352 ( 6.755 1.295 0.138) 6.879 11.297 ( 15.740 3.715 -2.744) 16.403 12.803 ( -4.758 1.137 -0.222) 4.897 14.361 ( -2.155 1.772 2.240) 3.578 15.411 ( 7.373 -2.205 -0.465) 7.710 ======================= Grid point 508 (98/192) ======================= q-point: (-0.33 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.487 ( -16.339 -1.217 6.777) 17.730 2.625 ( -17.239 -6.834 1.882) 18.639 3.441 ( -10.051 -0.285 -3.835) 10.761 4.022 ( -13.092 -6.272 -18.828) 23.775 5.011 ( -17.628 -5.768 11.532) 21.840 5.144 ( -9.725 -3.097 3.704) 10.857 6.347 ( -5.088 -0.224 -1.225) 5.238 6.971 ( 0.879 1.131 -3.724) 3.990 7.109 ( -5.176 -0.058 -6.572) 8.366 10.256 ( 11.837 6.391 -0.250) 13.454 10.563 ( 14.181 4.832 4.189) 15.556 11.607 ( 15.938 3.148 -4.138) 16.764 12.734 ( -3.741 0.125 -0.057) 3.743 14.338 ( -3.717 3.003 2.838) 5.558 15.489 ( 5.669 -5.078 0.190) 7.614 ======================= Grid point 509 (99/192) ======================= q-point: (-0.27 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.156 ( -18.404 -3.996 12.995) 22.881 2.226 ( -21.125 -6.921 5.504) 22.901 3.279 ( -8.872 0.274 -7.531) 11.640 3.597 ( -23.295 -10.387 -10.114) 27.437 4.494 ( -27.779 -8.952 9.057) 30.559 5.164 ( 3.138 5.194 -4.026) 7.282 6.259 ( -4.666 -0.322 -1.027) 4.788 6.910 ( -8.393 -1.625 -9.798) 13.003 7.162 ( 9.066 5.786 -2.051) 10.948 10.512 ( 10.813 5.386 -0.205) 12.082 10.928 ( 20.785 6.931 8.819) 23.618 11.900 ( 14.722 2.568 -6.973) 16.491 12.685 ( -1.779 -0.196 -0.541) 1.870 14.272 ( -8.408 3.385 3.430) 9.691 15.506 ( 4.197 -8.256 0.989) 9.314 ======================= Grid point 510 (100/192) ======================= q-point: (-0.20 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.767 ( -22.236 -6.592 11.772) 26.009 1.802 ( -18.420 -4.263 17.534) 25.785 3.035 ( -22.432 -7.523 2.071) 23.751 3.195 ( -10.693 2.637 -6.607) 12.844 3.929 ( -27.732 -6.950 3.411) 28.793 5.276 ( 3.581 4.387 -12.178) 13.431 6.185 ( -3.614 -0.107 -0.839) 3.712 6.708 ( -12.965 -1.003 -10.882) 16.956 7.490 ( 21.403 7.376 2.826) 22.814 10.727 ( 8.531 4.166 0.650) 9.516 11.372 ( 22.211 3.863 10.697) 24.953 12.169 ( 12.905 4.091 -9.823) 16.726 12.668 ( -0.012 -0.240 -1.888) 1.904 14.089 ( -17.261 3.129 2.358) 17.700 15.490 ( 5.921 -10.486 3.433) 12.522 ======================= Grid point 515 (101/192) ======================= q-point: ( 0.13 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.079 ( 6.882 20.990 13.017) 25.640 2.147 ( 10.333 18.983 7.029) 22.728 3.290 ( 6.990 10.372 -9.058) 15.443 3.470 ( 7.337 17.206 -7.138) 20.021 4.398 ( 14.783 25.841 8.377) 30.927 5.288 ( 5.348 -4.543 -5.137) 8.697 6.260 ( 2.695 4.165 -0.888) 5.040 6.912 ( 6.226 6.960 -9.915) 13.620 7.273 ( -1.012 -11.312 -2.073) 11.545 10.584 ( -4.611 -10.501 -0.721) 11.492 11.005 ( -10.570 -18.940 9.273) 23.589 11.951 ( -5.371 -16.001 -6.414) 18.056 12.672 ( -0.188 2.182 -1.570) 2.695 14.393 ( 12.404 5.006 1.824) 13.499 15.264 ( -15.414 3.374 3.284) 16.117 ======================= Grid point 516 (102/192) ======================= q-point: ( 0.20 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.416 ( 6.897 21.551 10.434) 24.918 2.497 ( 10.125 15.720 1.434) 18.753 3.499 ( 7.470 6.092 -8.427) 12.803 3.748 ( 4.792 17.222 -10.362) 20.662 4.902 ( 15.489 20.158 7.516) 26.509 5.381 ( 10.163 -3.030 1.675) 10.736 6.356 ( 2.973 4.980 -0.980) 5.882 7.027 ( 2.850 0.370 -7.171) 7.725 7.242 ( 4.337 -1.749 -4.035) 6.177 10.365 ( -8.600 -10.076 -1.505) 13.332 10.659 ( -9.577 -14.454 5.725) 18.259 11.669 ( -8.288 -16.778 -3.723) 19.081 12.717 ( 1.536 4.664 -0.446) 4.930 14.607 ( 9.704 -0.147 -0.843) 9.742 15.043 ( -13.994 3.779 4.355) 15.135 ======================= Grid point 517 (103/192) ======================= q-point: ( 0.27 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.709 ( 3.895 17.568 6.324) 19.073 2.823 ( 8.962 17.141 -1.717) 19.419 3.655 ( 5.803 1.768 -5.636) 8.280 3.969 ( 1.510 15.760 -7.980) 17.729 5.274 ( 8.875 11.006 2.016) 14.281 5.595 ( 16.421 -0.516 7.439) 18.035 6.455 ( 2.462 5.290 -1.093) 5.937 7.060 ( 2.225 -1.233 -5.140) 5.735 7.324 ( 4.279 1.007 -2.196) 4.914 10.103 ( -10.415 -8.612 -0.909) 13.545 10.412 ( -5.052 -9.076 1.613) 10.512 11.342 ( -10.373 -15.800 -1.979) 19.004 12.810 ( 2.343 6.574 0.082) 6.979 14.717 ( 2.955 -2.338 -7.321) 8.234 14.881 ( -6.601 2.656 9.117) 11.565 ======================= Grid point 518 (104/192) ======================= q-point: ( 0.33 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.904 ( 0.995 13.837 1.504) 13.954 3.130 ( 5.798 17.789 -3.140) 18.972 3.730 ( 3.297 -2.203 -1.703) 4.316 4.109 ( -2.716 14.563 -4.242) 15.409 5.458 ( 4.778 4.143 -0.271) 6.330 5.864 ( 14.429 -2.603 7.869) 16.640 6.539 ( 1.084 5.053 -1.174) 5.299 7.078 ( 1.507 -2.127 -3.012) 3.984 7.393 ( 1.949 1.801 0.144) 2.657 9.861 ( -8.270 -6.175 0.080) 10.321 10.307 ( 0.087 -4.182 -1.014) 4.304 11.019 ( -9.456 -13.352 -1.478) 16.428 12.913 ( 1.051 7.572 -0.106) 7.645 14.640 ( -6.929 -0.538 -2.786) 7.488 14.906 ( 5.580 -0.866 3.404) 6.593 ======================= Grid point 519 (105/192) ======================= q-point: ( 0.40 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.024 ( -2.239 12.243 -1.225) 12.506 3.337 ( -0.044 11.012 -5.455) 12.289 3.749 ( 2.213 -1.375 2.457) 3.581 4.169 ( -6.553 14.112 -2.181) 15.711 5.530 ( 1.294 -0.441 -0.695) 1.533 6.001 ( 6.901 -7.505 7.045) 12.393 6.586 ( -1.133 4.304 -1.231) 4.618 7.067 ( 0.459 -3.115 -0.711) 3.228 7.419 ( -1.312 1.942 0.706) 2.448 9.719 ( -2.714 -2.671 0.639) 3.861 10.300 ( 1.326 -2.214 -1.651) 3.064 10.796 ( -2.106 -8.345 -1.890) 8.812 12.983 ( -1.834 7.276 -0.496) 7.520 14.524 ( -5.702 -0.139 0.298) 5.712 15.009 ( 7.578 -1.765 -0.108) 7.782 ======================= Grid point 520 (106/192) ======================= q-point: (-0.53 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.066 ( -6.681 11.219 -1.955) 13.203 3.316 ( -7.396 -0.719 -4.547) 8.711 3.790 ( 1.046 1.001 3.149) 3.465 4.188 ( -7.440 15.677 -3.597) 17.722 5.488 ( -3.366 -4.424 -0.428) 5.575 5.949 ( -2.447 -10.414 7.280) 12.940 6.583 ( -3.551 3.132 -1.237) 4.894 7.037 ( -0.415 -2.817 0.653) 2.922 7.383 ( -4.525 1.155 -0.792) 4.736 9.723 ( 4.069 1.123 0.635) 4.268 10.272 ( -0.819 -2.967 -1.693) 3.513 10.820 ( 9.932 -1.751 -1.792) 10.243 12.988 ( -4.998 5.528 -0.551) 7.473 14.448 ( -3.563 1.128 1.093) 3.894 15.126 ( 8.494 -2.856 -0.767) 8.994 ======================= Grid point 521 (107/192) ======================= q-point: (-0.47 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.004 ( -12.663 9.057 0.427) 15.574 3.118 ( -11.434 -4.712 -2.467) 12.610 3.749 ( -5.325 -1.630 1.337) 5.727 4.235 ( -5.014 12.896 -9.373) 16.713 5.336 ( -7.670 -5.432 1.514) 9.520 5.722 ( -11.601 -9.988 8.490) 17.505 6.530 ( -5.215 1.845 -1.177) 5.655 7.001 ( -1.307 -1.097 0.111) 1.710 7.299 ( -5.729 0.607 -3.314) 6.647 9.870 ( 9.553 3.899 0.054) 10.319 10.263 ( 3.221 -1.200 -0.890) 3.550 11.045 ( 15.525 0.652 -1.368) 15.599 12.926 ( -6.825 2.977 -0.222) 7.449 14.423 ( -2.057 3.385 1.008) 4.087 15.235 ( 8.409 -5.062 -0.150) 9.816 ======================= Grid point 522 (108/192) ======================= q-point: (-0.40 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.797 ( -17.800 2.537 6.065) 18.975 2.852 ( -15.066 -2.903 -1.141) 15.386 3.610 ( -8.642 -0.559 -2.639) 9.053 4.184 ( -10.563 -0.086 -16.326) 19.445 5.179 ( -6.610 1.800 5.953) 9.076 5.368 ( -18.645 -7.501 8.444) 21.799 6.447 ( -5.898 0.911 -1.109) 6.070 6.981 ( -0.658 0.966 -2.431) 2.697 7.209 ( -5.587 1.213 -5.169) 7.707 10.105 ( 12.083 4.481 -0.991) 12.925 10.379 ( 10.299 1.401 1.924) 10.571 11.338 ( 17.115 0.857 -1.830) 17.234 12.826 ( -6.460 0.813 -0.011) 6.511 14.435 ( -2.226 5.690 1.067) 6.203 15.305 ( 7.253 -8.325 0.774) 11.068 ======================= Grid point 523 (109/192) ======================= q-point: (-0.33 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.471 ( -20.288 -1.220 10.608) 22.927 2.525 ( -19.287 -3.173 1.941) 19.643 3.456 ( -9.641 1.359 -6.723) 11.832 3.871 ( -19.033 -7.707 -15.108) 25.493 4.902 ( -25.802 -3.406 10.705) 28.141 5.201 ( -0.355 7.057 0.777) 7.109 6.351 ( -5.812 0.377 -0.983) 5.906 6.992 ( -0.994 1.196 -6.543) 6.725 7.151 ( -2.200 3.959 -4.706) 6.532 10.356 ( 12.347 3.135 -1.491) 12.826 10.643 ( 17.412 2.781 6.026) 18.634 11.642 ( 16.970 1.148 -3.644) 17.395 12.733 ( -4.371 -0.418 -0.434) 4.412 14.443 ( -4.847 7.296 1.646) 8.913 15.314 ( 5.539 -12.043 1.645) 13.358 ======================= Grid point 531 (110/192) ======================= q-point: ( 0.20 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.767 ( 5.831 14.443 3.621) 15.991 2.863 ( 10.558 19.251 4.610) 22.435 3.605 ( 3.517 4.743 -5.915) 8.358 4.107 ( 2.627 17.689 -13.261) 22.263 5.271 ( 6.264 15.212 4.365) 17.020 5.323 ( 13.028 -0.853 7.322) 14.969 6.459 ( 3.302 5.295 -0.958) 6.314 7.012 ( 1.847 -1.033 -4.352) 4.839 7.256 ( 5.149 2.442 -3.723) 6.807 10.153 ( -6.446 -11.169 -1.866) 13.030 10.403 ( -5.174 -10.671 2.756) 12.175 11.347 ( -8.807 -15.670 -1.342) 18.025 12.829 ( 3.136 6.495 0.102) 7.213 14.576 ( 7.815 -2.501 -1.261) 8.301 15.097 ( -12.995 1.329 3.057) 13.415 ======================= Grid point 532 (111/192) ======================= q-point: ( 0.27 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.978 ( 3.821 11.602 0.197) 12.216 3.232 ( 8.549 20.464 5.485) 22.847 3.666 ( 1.140 -0.220 -3.991) 4.156 4.304 ( -0.368 17.408 -9.417) 19.796 5.423 ( 5.037 2.913 0.454) 5.836 5.592 ( 12.855 1.092 7.804) 15.078 6.563 ( 2.370 5.472 -0.920) 6.034 7.029 ( 1.507 -1.907 -2.759) 3.677 7.364 ( 4.031 3.093 -0.954) 5.169 9.926 ( -7.492 -9.070 -1.058) 11.811 10.269 ( -1.190 -4.938 0.003) 5.079 11.037 ( -9.109 -14.703 -0.329) 17.299 12.958 ( 2.986 8.083 0.217) 8.620 14.657 ( 4.268 -3.244 -4.632) 7.085 14.915 ( -8.126 0.618 5.219) 9.678 ======================= Grid point 533 (112/192) ======================= q-point: ( 0.33 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.133 ( 1.724 10.039 -1.566) 10.306 3.517 ( -1.525 18.183 3.905) 18.660 3.668 ( 4.173 -3.170 0.303) 5.249 4.434 ( -4.885 17.785 -6.761) 19.644 5.504 ( 1.944 0.471 -0.622) 2.095 5.761 ( 10.598 -7.632 5.328) 14.105 6.643 ( 0.396 5.354 -0.881) 5.441 7.021 ( 0.811 -3.471 -1.024) 3.708 7.446 ( 1.352 3.352 1.053) 3.765 9.742 ( -4.574 -5.673 -0.436) 7.300 10.253 ( 1.972 -0.996 -0.882) 2.379 10.764 ( -6.033 -12.043 -0.473) 13.478 13.074 ( 0.586 8.156 -0.164) 8.178 14.626 ( -4.979 -0.492 -2.384) 5.542 14.874 ( 3.969 -2.426 2.448) 5.256 ======================= Grid point 534 (113/192) ======================= q-point: ( 0.40 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.234 ( -1.138 8.875 -2.900) 9.406 3.481 ( -9.158 2.152 0.537) 9.423 3.784 ( 2.485 5.208 5.771) 8.161 4.498 ( -8.160 18.321 -6.161) 20.980 5.490 ( -1.797 -3.565 -0.922) 4.097 5.809 ( 5.894 -11.092 4.261) 13.263 6.675 ( -2.563 4.466 -0.867) 5.222 6.998 ( 0.980 -3.611 0.124) 3.743 7.466 ( -2.582 2.500 1.334) 3.834 9.673 ( 1.214 -1.866 -0.232) 2.238 10.267 ( -0.783 -0.940 -0.819) 1.473 10.649 ( 4.870 -6.297 -0.838) 8.004 13.125 ( -3.406 6.419 -0.472) 7.282 14.537 ( -5.068 1.733 0.144) 5.358 14.949 ( 7.604 -4.179 -0.085) 8.677 ======================= Grid point 536 (114/192) ======================= q-point: (-0.53 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.236 ( -6.852 1.097 -4.386) 8.209 3.328 ( -11.705 6.865 3.411) 13.992 3.795 ( -3.044 -1.222 4.238) 5.359 4.512 ( -9.979 14.468 -8.410) 19.484 5.389 ( -4.260 -4.311 0.889) 6.126 5.744 ( -1.786 -9.094 4.807) 10.440 6.642 ( -5.083 2.510 -0.808) 5.727 6.990 ( 1.046 -1.592 -0.147) 1.911 7.412 ( -5.611 1.609 -0.064) 5.837 9.746 ( 7.416 0.989 -0.438) 7.495 10.228 ( -0.722 -1.348 -0.972) 1.812 10.787 ( 13.706 -1.545 -0.330) 13.797 13.082 ( -7.063 3.450 -0.248) 7.864 14.500 ( -2.594 4.201 -0.052) 4.938 15.036 ( 7.970 -6.081 0.267) 10.028 ======================= Grid point 537 (115/192) ======================= q-point: (-0.47 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.035 ( -12.428 -3.496 -0.540) 12.921 3.176 ( -17.241 7.249 4.195) 19.168 3.700 ( -4.115 -3.137 -1.055) 5.281 4.400 ( -13.091 1.530 -12.501) 18.165 5.304 ( -4.427 3.981 4.067) 7.210 5.566 ( -10.741 -5.086 6.325) 13.463 6.561 ( -6.067 0.962 -0.884) 6.206 6.997 ( 0.145 0.758 -1.757) 1.919 7.324 ( -5.953 1.813 -2.157) 6.586 9.929 ( 11.588 1.622 -1.081) 11.751 10.253 ( 4.822 0.176 0.041) 4.825 11.046 ( 16.833 -0.347 -0.253) 16.839 12.966 ( -8.383 0.821 0.148) 8.424 14.525 ( -1.140 6.554 -0.933) 6.718 15.093 ( 7.044 -8.839 1.625) 11.419 ======================= Grid point 548 (116/192) ======================= q-point: ( 0.27 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.194 ( 2.397 10.014 -1.848) 10.462 3.507 ( 11.974 3.655 3.419) 12.977 3.719 ( -2.809 8.399 4.048) 9.737 4.632 ( 3.680 14.577 -10.298) 18.224 5.410 ( 6.958 -2.139 2.451) 7.681 5.626 ( -1.306 0.985 3.018) 3.433 6.669 ( 2.861 5.020 -0.562) 5.805 6.984 ( -0.358 -2.590 -0.900) 2.765 7.440 ( 3.549 4.112 0.649) 5.470 9.756 ( -4.475 -7.523 -0.968) 8.806 10.222 ( 0.964 0.147 -0.646) 1.169 10.763 ( -8.033 -12.622 0.316) 14.965 13.114 ( 3.754 7.066 -0.048) 8.001 14.603 ( 5.041 -1.799 -2.236) 5.800 14.903 ( -8.288 -1.832 2.306) 8.796 ======================= Grid point 549 (117/192) ======================= q-point: ( 0.33 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.317 ( 1.004 8.402 -2.300) 8.768 3.561 ( -1.195 -4.958 -1.023) 5.202 3.842 ( 1.365 11.000 11.589) 16.036 4.797 ( -3.646 17.722 -8.647) 20.054 5.484 ( 1.457 -2.136 -0.344) 2.609 5.573 ( 4.049 -10.523 1.621) 11.391 6.750 ( 0.056 5.345 -0.339) 5.356 6.943 ( 0.247 -4.303 -0.016) 4.310 7.512 ( 0.444 2.831 2.119) 3.564 9.646 ( -1.308 -3.638 -0.947) 3.980 10.272 ( 1.743 3.009 -0.344) 3.495 10.545 ( -2.752 -9.916 0.082) 10.291 13.215 ( 0.203 5.401 -0.446) 5.423 14.635 ( -2.313 1.807 -1.099) 3.134 14.807 ( 1.965 -4.298 1.101) 4.852 ======================= Grid point 550 (118/192) ======================= q-point: (-0.60 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.351 ( -5.423 1.467 -3.073) 6.403 3.499 ( -1.369 2.403 0.461) 2.804 3.874 ( -5.661 1.933 10.860) 12.399 4.828 ( -10.891 11.170 -8.955) 17.988 5.409 ( -2.365 -2.274 0.445) 3.311 5.610 ( 7.096 -7.458 1.151) 10.359 6.752 ( -4.613 2.604 -0.307) 5.306 6.937 ( 2.970 -2.006 0.064) 3.584 7.507 ( -3.280 1.379 1.980) 4.072 9.647 ( 3.874 -0.726 -0.946) 4.053 10.264 ( -4.055 0.482 -0.406) 4.104 10.553 ( 10.492 -3.036 0.147) 10.924 13.217 ( -4.577 2.410 -0.465) 5.194 14.597 ( -3.841 4.081 -0.417) 5.619 14.850 ( 6.726 -5.342 0.449) 8.602 ======================= Grid point 564 (119/192) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 309 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.457 ( -2.382 -4.763 -1.705) 5.592 3.457 ( 2.382 4.763 -1.705) 5.592 3.952 ( -0.000 -0.000 13.791) 13.791 5.027 ( -0.000 -0.000 -9.302) 9.302 5.438 ( -0.961 -1.922 -0.052) 2.149 5.438 ( 0.961 1.922 -0.052) 2.149 6.852 ( -2.153 -4.306 0.093) 4.815 6.852 ( 2.153 4.306 0.093) 4.815 7.543 ( -0.000 -0.000 2.624) 2.624 9.608 ( -0.000 -0.000 -1.177) 1.177 10.374 ( -3.204 -6.407 0.094) 7.164 10.374 ( 3.204 6.407 0.094) 7.164 13.271 ( -0.000 -0.000 -0.622) 0.622 14.708 ( -2.468 -4.935 0.031) 5.518 14.708 ( 2.468 4.935 0.031) 5.518 ======================= Grid point 723 (120/192) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.677 ( -0.000 0.000 22.097) 22.097 1.677 ( 0.000 0.000 22.097) 22.097 2.732 ( -0.000 0.000 37.761) 37.761 2.799 ( 0.000 -0.000 -12.640) 12.640 2.799 ( 0.000 0.000 -12.640) 12.640 4.913 ( -0.000 -0.000 -26.689) 26.689 6.087 ( 0.000 -0.000 -0.395) 0.395 6.087 ( -0.000 -0.000 -0.395) 0.395 9.671 ( 0.000 -0.000 2.688) 2.688 11.048 ( 0.000 -0.000 2.315) 2.315 11.048 ( 0.000 -0.000 2.315) 2.315 12.612 ( 0.000 -0.000 -1.779) 1.779 12.612 ( 0.000 0.000 -1.779) 1.779 13.106 ( 0.000 0.000 -0.807) 0.807 16.028 ( 0.000 0.000 0.460) 0.460 ======================= Grid point 724 (121/192) ======================= q-point: ( 0.07 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.688 ( 3.089 1.783 22.016) 22.303 1.775 ( 6.322 3.650 23.938) 25.027 2.630 ( -0.633 -0.366 2.634) 2.734 2.863 ( 4.241 2.449 -12.424) 13.354 3.129 ( 20.921 12.079 14.885) 28.375 4.943 ( 2.748 1.587 -24.211) 24.418 6.100 ( 1.043 0.602 -0.503) 1.306 6.181 ( 7.890 4.555 -1.910) 9.309 8.907 ( -44.978 -25.968 5.552) 52.232 11.026 ( -2.943 -1.699 1.180) 3.598 11.524 ( 20.069 11.587 1.714) 23.237 12.540 ( -6.440 -3.718 -4.886) 8.897 12.591 ( -0.821 -0.474 -0.733) 1.199 13.321 ( 19.046 10.996 -1.284) 22.030 15.859 ( -13.490 -7.789 2.930) 15.850 ======================= Grid point 725 (122/192) ======================= q-point: ( 0.13 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.811 ( 7.296 4.212 19.310) 21.068 1.969 ( 10.450 6.033 25.515) 28.224 2.709 ( 7.020 4.053 -11.435) 14.017 2.994 ( 7.069 4.081 -11.243) 13.894 3.689 ( 26.814 15.481 14.719) 34.282 5.045 ( 6.148 3.550 -18.381) 19.704 6.135 ( 2.064 1.192 -0.670) 2.476 6.417 ( 11.815 6.821 -5.000) 14.530 8.001 ( -31.942 -18.441 2.452) 36.964 10.909 ( -7.198 -4.155 -0.021) 8.311 11.656 ( -6.599 -3.810 8.625) 11.509 12.341 ( -10.341 -5.970 -11.795) 16.784 12.581 ( 0.120 0.069 0.397) 0.421 13.875 ( 24.847 14.345 -3.228) 28.872 15.506 ( -15.166 -8.756 7.889) 19.207 ======================= Grid point 726 (123/192) ======================= q-point: ( 0.20 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.006 ( 9.265 5.349 14.710) 18.189 2.232 ( 11.648 6.725 19.761) 23.904 2.939 ( 12.812 7.397 -15.846) 21.678 3.185 ( 9.430 5.445 -9.102) 14.192 4.314 ( 26.583 15.348 11.731) 32.861 5.222 ( 9.235 5.332 -12.165) 16.177 6.194 ( 3.043 1.757 -0.874) 3.621 6.688 ( 11.075 6.394 -7.172) 14.662 7.455 ( -16.004 -9.240 -2.747) 18.683 10.699 ( -10.893 -6.289 -0.587) 12.592 11.343 ( -18.337 -10.587 9.174) 23.075 12.083 ( -12.056 -6.960 -11.751) 18.217 12.601 ( 1.579 0.912 0.986) 2.073 14.335 ( 14.279 8.244 -5.408) 17.352 15.224 ( -8.839 -5.103 12.412) 16.069 ======================= Grid point 727 (124/192) ======================= q-point: ( 0.27 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.220 ( 9.098 5.253 9.397) 14.095 2.481 ( 9.946 5.742 9.891) 15.156 3.273 ( 15.375 8.877 -11.136) 20.957 3.417 ( 10.449 6.033 -6.276) 13.600 4.862 ( 20.089 11.598 7.073) 24.251 5.476 ( 13.276 7.665 -6.443) 16.629 6.273 ( 3.684 2.127 -1.079) 4.389 6.895 ( 6.389 3.689 -6.991) 10.164 7.247 ( -2.538 -1.465 -5.842) 6.536 10.423 ( -12.777 -7.377 -0.338) 14.757 10.902 ( -18.546 -10.708 4.553) 21.894 11.785 ( -13.934 -8.045 -7.066) 17.573 12.651 ( 2.741 1.582 0.871) 3.283 14.533 ( 3.674 2.121 -7.401) 8.531 15.099 ( -2.512 -1.450 14.785) 15.067 ======================= Grid point 728 (125/192) ======================= q-point: ( 0.33 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.413 ( 7.571 4.371 4.376) 9.777 2.693 ( 8.674 5.008 2.676) 10.367 3.594 ( 11.613 6.705 -5.186) 14.377 3.649 ( 9.391 5.422 -3.299) 11.335 5.219 ( 11.605 6.700 1.340) 13.468 5.827 ( 16.253 9.384 -0.622) 18.777 6.358 ( 3.608 2.083 -1.233) 4.345 6.989 ( 2.737 1.580 -4.945) 5.868 7.284 ( 3.915 2.260 -6.100) 7.593 10.133 ( -12.047 -6.955 0.355) 13.915 10.540 ( -12.316 -7.111 0.449) 14.228 11.447 ( -15.214 -8.784 -3.390) 17.892 12.720 ( 3.050 1.761 0.357) 3.540 14.555 ( -0.727 -0.420 -6.083) 6.141 15.074 ( -0.322 -0.186 12.167) 12.172 ======================= Grid point 729 (126/192) ======================= q-point: ( 0.40 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.563 ( 5.343 3.085 0.275) 6.176 2.881 ( 7.594 4.384 -2.138) 9.026 3.784 ( 4.870 2.812 -1.006) 5.713 3.831 ( 6.185 3.571 -0.643) 7.171 5.430 ( 7.123 4.113 -0.660) 8.252 6.161 ( 11.676 6.741 2.672) 13.745 6.431 ( 2.600 1.501 -1.278) 3.263 7.043 ( 1.888 1.090 -3.671) 4.269 7.367 ( 2.705 1.562 -3.135) 4.425 9.891 ( -8.580 -4.954 1.001) 9.958 10.351 ( -4.272 -2.466 -1.982) 5.316 11.106 ( -13.865 -8.005 -1.757) 16.106 12.784 ( 2.374 1.370 -0.185) 2.747 14.527 ( -1.481 -0.855 -3.069) 3.514 15.075 ( 0.619 0.357 6.930) 6.967 ======================= Grid point 730 (127/192) ======================= q-point: ( 0.47 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.656 ( 2.756 1.591 -2.592) 4.105 3.031 ( 5.046 2.914 -6.540) 8.759 3.837 ( 0.529 0.305 1.812) 1.912 3.920 ( 1.354 0.782 1.449) 2.131 5.542 ( 2.340 1.351 -0.445) 2.738 6.328 ( 2.387 1.378 5.231) 5.913 6.472 ( 0.834 0.482 -1.190) 1.531 7.073 ( 0.733 0.423 -3.057) 3.172 7.391 ( -0.934 -0.539 0.544) 1.208 9.755 ( -2.986 -1.724 1.274) 3.675 10.313 ( -0.318 -0.184 -2.326) 2.355 10.860 ( -6.017 -3.474 -2.017) 7.234 12.823 ( 0.928 0.536 -0.524) 1.193 14.489 ( -1.791 -1.034 0.111) 2.071 15.113 ( 2.859 1.651 1.290) 3.544 ======================= Grid point 731 (128/192) ======================= q-point: (-0.47 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.688 ( 0.023 0.013 -4.052) 4.052 3.088 ( -0.629 -0.363 -8.878) 8.907 3.842 ( 0.428 0.247 1.343) 1.431 3.889 ( -4.119 -2.378 2.900) 5.571 5.528 ( -3.698 -2.135 0.207) 4.275 6.265 ( -7.672 -4.429 7.912) 11.877 6.468 ( -1.146 -0.661 -1.024) 1.673 7.075 ( -0.627 -0.362 -2.082) 2.204 7.319 ( -5.127 -2.960 2.523) 6.435 9.759 ( 3.315 1.914 1.095) 3.981 10.289 ( -1.280 -0.739 -1.272) 1.950 10.880 ( 7.308 4.220 -2.892) 8.921 12.825 ( -0.763 -0.441 -0.596) 1.064 14.447 ( -1.781 -1.028 2.236) 3.038 15.207 ( 5.118 2.955 -2.932) 6.597 ======================= Grid point 732 (129/192) ======================= q-point: (-0.40 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.657 ( -2.721 -1.571 -3.895) 5.004 2.997 ( -6.874 -3.969 -5.942) 9.916 3.737 ( -8.811 -5.087 3.518) 10.765 3.850 ( -0.624 -0.360 -5.818) 5.863 5.382 ( -8.326 -4.807 1.557) 9.739 5.990 ( -15.914 -9.188 10.404) 21.117 6.422 ( -2.742 -1.583 -0.877) 3.285 7.039 ( -2.595 -1.498 -0.170) 3.001 7.178 ( -6.481 -3.742 1.446) 7.622 9.899 ( 8.504 4.910 0.667) 9.842 10.312 ( 4.166 2.405 -0.113) 4.812 11.128 ( 12.919 7.459 -2.692) 15.158 12.791 ( -2.033 -1.174 -0.485) 2.398 14.412 ( -1.208 -0.697 3.228) 3.516 15.334 ( 5.533 3.195 -5.298) 8.300 ======================= Grid point 733 (130/192) ======================= q-point: (-0.33 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.563 ( -5.502 -3.177 -1.642) 6.562 2.794 ( -10.486 -6.054 0.070) 12.108 3.501 ( -11.265 -6.504 2.620) 13.269 3.757 ( -8.498 -4.906 -15.576) 18.409 5.191 ( -7.387 -4.265 2.986) 9.037 5.553 ( -21.682 -12.518 12.329) 27.907 6.348 ( -3.593 -2.074 -0.778) 4.221 6.961 ( -4.097 -2.365 -0.643) 4.774 7.053 ( -3.703 -2.138 0.445) 4.299 10.131 ( 11.326 6.539 0.400) 13.085 10.502 ( 12.581 7.263 2.324) 14.711 11.433 ( 13.009 7.511 -2.654) 15.254 12.738 ( -2.404 -1.388 -0.414) 2.807 14.388 ( -1.160 -0.670 3.820) 4.049 15.446 ( 4.002 2.310 -6.449) 7.933 ======================= Grid point 734 (131/192) ======================= q-point: (-0.27 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.405 ( -8.222 -4.747 3.249) 10.034 2.524 ( -13.022 -7.518 7.976) 17.021 3.243 ( -10.746 -6.204 -0.647) 12.426 3.463 ( -15.905 -9.183 -20.553) 27.563 4.950 ( -22.417 -12.942 8.802) 27.340 5.123 ( -6.962 -4.019 4.544) 9.234 6.263 ( -3.618 -2.089 -0.675) 4.232 6.833 ( -7.271 -4.198 -4.455) 9.504 7.063 ( 5.602 3.234 2.037) 6.782 10.399 ( 11.610 6.703 0.659) 13.422 10.886 ( 20.468 11.817 6.016) 24.388 11.706 ( 10.505 6.065 -3.822) 12.718 12.688 ( -1.889 -1.091 -0.645) 2.275 14.340 ( -3.613 -2.086 4.204) 5.922 15.513 ( 1.973 1.139 -6.580) 6.964 ======================= Grid point 735 (132/192) ======================= q-point: (-0.20 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.193 ( -9.889 -5.709 9.825) 15.063 2.199 ( -14.861 -8.580 16.904) 24.087 3.024 ( -8.076 -4.663 -5.507) 10.830 3.096 ( -14.901 -8.603 -18.235) 25.071 4.342 ( -27.922 -16.121 12.656) 34.637 5.042 ( -2.622 -1.514 -6.735) 7.384 6.187 ( -2.972 -1.716 -0.542) 3.475 6.634 ( -9.811 -5.665 -4.777) 12.295 7.339 ( 18.914 10.920 2.286) 21.959 10.650 ( 10.003 5.775 1.457) 11.642 11.412 ( 24.096 13.912 10.404) 29.705 11.907 ( 6.991 4.036 -7.508) 11.024 12.654 ( -1.016 -0.586 -1.249) 1.713 14.184 ( -10.845 -6.261 3.364) 12.967 15.555 ( 2.402 1.387 -4.769) 5.517 ======================= Grid point 736 (133/192) ======================= q-point: (-0.13 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.880 ( -11.806 -6.816 23.647) 27.295 1.968 ( -9.348 -5.397 15.699) 19.052 2.809 ( -9.734 -5.620 -8.634) 14.173 2.876 ( -4.822 -2.784 -9.567) 11.069 3.707 ( -26.674 -15.400 13.297) 33.548 4.983 ( -2.481 -1.432 -16.528) 16.775 6.129 ( -1.969 -1.137 -0.420) 2.313 6.395 ( -10.506 -6.066 -3.851) 12.728 7.950 ( 34.520 19.930 4.730) 40.140 10.851 ( 7.383 4.262 2.359) 8.845 11.825 ( 4.177 2.412 9.645) 10.784 12.106 ( 15.213 8.783 -9.147) 19.805 12.638 ( -0.459 -0.265 -1.933) 2.004 13.813 ( -21.172 -12.223 0.566) 24.453 15.662 ( 7.508 4.335 -0.663) 8.694 ======================= Grid point 737 (134/192) ======================= q-point: (-0.07 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.694 ( -4.144 -2.393 24.827) 25.284 1.780 ( -6.618 -3.821 19.826) 21.247 2.669 ( -1.753 -1.012 6.102) 6.429 2.802 ( -1.639 -0.946 -11.822) 11.973 3.150 ( -21.050 -12.153 11.722) 26.986 4.934 ( -1.634 -0.944 -23.964) 24.038 6.096 ( -0.912 -0.527 -0.364) 1.114 6.180 ( -7.477 -4.317 -1.796) 8.818 8.900 ( 46.013 26.566 5.913) 53.460 10.986 ( 4.334 2.502 2.758) 5.714 11.582 ( -24.024 -13.870 -0.428) 27.744 12.466 ( 12.074 6.971 -1.742) 14.051 12.628 ( -0.523 -0.302 -2.212) 2.293 13.316 ( -18.056 -10.424 -0.941) 20.870 15.885 ( 10.317 5.957 1.414) 11.997 ======================= Grid point 739 (135/192) ======================= q-point: ( 0.07 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.792 ( 3.176 9.276 22.044) 24.126 1.913 ( 5.333 9.606 21.715) 24.337 2.698 ( 0.496 7.124 -7.199) 10.140 2.915 ( 7.024 4.128 -10.529) 13.313 3.535 ( 14.033 25.974 14.241) 32.778 4.988 ( 3.729 2.804 -19.500) 20.051 6.122 ( 1.282 1.767 -0.509) 2.242 6.338 ( 6.646 10.276 -3.791) 12.812 8.193 ( -20.317 -38.312 4.605) 43.610 10.923 ( -1.457 -7.401 1.450) 7.681 11.751 ( -4.386 4.845 5.805) 8.741 12.295 ( -0.815 -17.870 -6.694) 19.099 12.614 ( -1.870 0.993 -2.059) 2.953 13.704 ( 15.824 23.853 -1.309) 28.654 15.657 ( -11.461 -10.123 3.330) 15.650 ======================= Grid point 740 (136/192) ======================= q-point: ( 0.13 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.976 ( 5.297 12.339 16.054) 20.929 2.145 ( 8.827 11.210 21.699) 25.970 2.844 ( 6.963 9.228 -15.424) 19.276 3.102 ( 8.041 7.265 -9.843) 14.640 4.094 ( 20.518 23.843 12.993) 34.034 5.118 ( 7.527 3.496 -13.462) 15.814 6.174 ( 2.109 2.760 -0.716) 3.547 6.581 ( 9.523 9.003 -6.196) 14.496 7.583 ( -14.995 -20.893 -0.150) 25.717 10.775 ( -6.277 -8.780 -0.085) 10.793 11.525 ( -15.421 -11.366 10.788) 21.986 12.099 ( -3.176 -15.220 -11.103) 19.105 12.604 ( -0.413 1.678 -0.670) 1.853 14.191 ( 15.373 15.097 -2.414) 21.681 15.364 ( -12.441 -4.809 7.006) 15.066 ======================= Grid point 741 (137/192) ======================= q-point: ( 0.20 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.206 ( 5.470 14.509 10.521) 18.738 2.404 ( 8.017 10.359 14.666) 19.664 3.114 ( 12.804 9.701 -14.244) 21.469 3.333 ( 8.785 9.709 -7.810) 15.246 4.665 ( 19.570 19.115 9.698) 29.024 5.316 ( 11.502 3.862 -8.160) 14.622 6.248 ( 2.696 3.683 -0.928) 4.658 6.813 ( 8.035 5.757 -7.158) 12.205 7.268 ( -4.952 -8.285 -4.101) 10.487 10.541 ( -10.061 -9.348 -0.715) 13.752 11.089 ( -17.696 -15.069 7.068) 24.294 11.865 ( -7.685 -13.270 -7.920) 17.259 12.637 ( 1.561 2.787 0.385) 3.217 14.491 ( 6.824 6.563 -4.919) 10.670 15.161 ( -7.204 -1.575 11.049) 13.284 ======================= Grid point 742 (138/192) ======================= q-point: ( 0.27 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.439 ( 3.210 16.568 5.950) 17.894 2.621 ( 6.782 8.128 6.140) 12.238 3.437 ( 13.573 7.067 -7.757) 17.157 3.586 ( 8.090 11.088 -5.279) 14.705 5.099 ( 12.376 11.572 3.863) 17.378 5.608 ( 17.033 5.348 -2.440) 18.018 6.336 ( 2.771 4.221 -1.115) 5.171 6.950 ( 3.778 1.875 -5.483) 6.917 7.230 ( 3.708 0.067 -6.069) 7.112 10.261 ( -11.414 -8.701 -0.455) 14.359 10.672 ( -13.860 -12.079 2.579) 18.565 11.571 ( -11.306 -12.606 -4.166) 17.438 12.707 ( 2.241 4.080 0.508) 4.682 14.578 ( -0.474 2.133 -6.618) 6.970 15.076 ( -1.683 -1.249 12.523) 12.697 ======================= Grid point 743 (139/192) ======================= q-point: ( 0.33 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.630 ( -0.701 16.955 2.706) 17.183 2.813 ( 6.907 7.019 -0.135) 9.848 3.685 ( 9.058 2.833 -2.421) 9.795 3.811 ( 5.030 10.277 -2.586) 11.730 5.349 ( 7.683 5.977 -0.273) 9.738 5.961 ( 16.831 3.738 1.655) 17.320 6.421 ( 2.063 4.205 -1.207) 4.837 7.015 ( 2.527 0.970 -3.706) 4.589 7.323 ( 4.487 1.902 -4.687) 6.762 9.995 ( -9.957 -6.826 0.317) 12.076 10.399 ( -6.605 -6.734 -0.703) 9.459 11.239 ( -12.668 -11.708 -1.912) 17.355 12.786 ( 1.494 4.975 0.147) 5.196 14.559 ( -2.471 0.565 -4.882) 5.501 15.055 ( 0.652 -1.777 9.278) 9.469 ======================= Grid point 744 (140/192) ======================= q-point: ( 0.40 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.749 ( -3.540 14.543 0.280) 14.970 2.991 ( 5.103 7.113 -5.059) 10.111 3.805 ( 3.600 -0.053 0.917) 3.716 3.950 ( 0.475 7.884 -0.130) 7.899 5.497 ( 4.617 2.316 -0.806) 5.228 6.213 ( 10.249 -1.526 3.713) 11.007 6.484 ( 0.472 3.605 -1.117) 3.803 7.056 ( 1.524 0.113 -2.865) 3.247 7.394 ( 1.278 1.412 -1.211) 2.256 9.802 ( -5.636 -4.003 0.927) 6.975 10.304 ( -0.223 -2.139 -2.189) 3.068 10.934 ( -9.401 -8.857 -1.384) 12.990 12.849 ( -0.260 5.082 -0.273) 5.096 14.518 ( -2.424 -0.149 -1.678) 2.952 15.065 ( 2.696 -1.350 3.966) 4.982 ======================= Grid point 745 (141/192) ======================= q-point: ( 0.47 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.801 ( -5.673 11.787 -1.541) 13.172 3.104 ( 0.529 4.465 -8.468) 9.588 3.833 ( 0.712 -0.346 2.273) 2.407 3.981 ( -4.468 5.381 1.450) 7.143 5.542 ( -0.190 -1.423 -0.213) 1.452 6.268 ( 0.857 -6.927 5.874) 9.122 6.504 ( -1.727 2.461 -0.921) 3.144 7.069 ( 0.499 -0.897 -2.142) 2.375 7.382 ( -3.623 -0.157 1.591) 3.960 9.734 ( 0.507 -0.466 1.013) 1.225 10.292 ( -0.438 -1.850 -1.598) 2.484 10.806 ( 2.407 -1.788 -2.281) 3.767 12.873 ( -2.380 4.338 -0.506) 4.974 14.474 ( -2.280 -0.484 1.169) 2.608 15.127 ( 5.421 -0.316 -0.947) 5.512 ======================= Grid point 747 (142/192) ======================= q-point: (-0.47 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.789 ( -7.831 9.167 -2.413) 12.295 3.080 ( -5.576 -0.443 -7.441) 9.309 3.818 ( -3.148 -2.005 1.334) 3.963 3.925 ( -6.454 5.339 -0.882) 8.422 5.460 ( -5.700 -4.374 0.861) 7.236 6.110 ( -8.786 -10.517 8.396) 16.071 6.476 ( -3.571 1.292 -0.851) 3.892 7.053 ( -0.937 -1.857 -0.816) 2.235 7.273 ( -7.361 -1.490 1.899) 7.746 9.809 ( 6.475 2.928 0.639) 7.135 10.270 ( 1.363 -1.004 -0.650) 1.814 10.961 ( 12.420 3.639 -2.516) 13.184 12.853 ( -4.076 2.956 -0.481) 5.058 14.436 ( -1.766 0.071 2.668) 3.200 15.237 ( 7.109 -0.147 -3.985) 8.151 ======================= Grid point 748 (143/192) ======================= q-point: (-0.40 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.712 ( -9.992 6.302 -1.771) 11.945 2.921 ( -9.917 -3.540 -2.587) 10.843 3.654 ( -11.132 -3.512 2.416) 11.920 3.866 ( -7.099 1.527 -10.936) 13.127 5.288 ( -8.080 -3.934 2.700) 9.384 5.771 ( -17.055 -12.054 10.548) 23.397 6.411 ( -4.706 0.389 -0.793) 4.788 6.998 ( -2.853 -2.368 0.483) 3.739 7.130 ( -6.925 -1.054 -0.175) 7.007 10.000 ( 10.554 4.990 0.094) 11.674 10.364 ( 9.089 2.839 0.991) 9.574 11.247 ( 14.989 4.428 -2.221) 15.786 12.798 ( -4.640 1.361 -0.353) 4.849 14.416 ( -1.423 1.380 3.350) 3.892 15.353 ( 6.851 -1.441 -5.425) 8.857 ======================= Grid point 749 (144/192) ======================= q-point: (-0.33 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.568 ( -12.011 2.736 1.131) 12.371 2.685 ( -12.610 -4.500 4.078) 13.997 3.403 ( -13.019 -3.858 0.043) 13.578 3.658 ( -14.900 -4.846 -17.736) 23.665 5.140 ( -7.603 -0.429 2.412) 7.988 5.304 ( -21.657 -11.519 11.773) 27.209 6.327 ( -5.022 -0.098 -0.738) 5.077 6.912 ( -5.051 -2.253 -2.844) 6.219 7.045 ( -1.459 1.190 0.631) 1.986 10.252 ( 12.332 5.328 -0.078) 13.433 10.645 ( 17.802 6.818 4.012) 19.480 11.539 ( 13.905 3.275 -2.706) 14.540 12.729 ( -3.874 -0.002 -0.436) 3.899 14.403 ( -2.873 2.496 3.819) 5.392 15.433 ( 5.329 -3.659 -5.757) 8.656 ======================= Grid point 750 (145/192) ======================= q-point: (-0.27 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.350 ( -13.629 -2.764 6.800) 15.480 2.405 ( -15.007 -2.931 12.291) 19.618 3.145 ( -11.931 -4.696 -6.637) 14.438 3.315 ( -17.062 -4.465 -16.710) 24.295 4.710 ( -28.744 -9.726 11.627) 32.496 5.102 ( -4.108 1.472 -2.290) 4.928 6.242 ( -4.546 -0.229 -0.652) 4.598 6.764 ( -9.266 -2.299 -5.166) 10.855 7.152 ( 10.883 5.040 0.990) 12.034 10.515 ( 11.931 4.673 0.408) 12.820 11.096 ( 24.715 8.533 7.937) 27.324 11.781 ( 11.022 1.993 -5.006) 12.268 12.671 ( -2.246 -0.923 -0.941) 2.604 14.339 ( -8.294 2.239 3.633) 9.327 15.469 ( 4.615 -5.517 -4.554) 8.513 ======================= Grid point 751 (146/192) ======================= q-point: (-0.20 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.049 ( -14.698 -5.641 16.896) 23.094 2.137 ( -13.883 -1.017 16.760) 21.787 2.895 ( -10.379 -6.111 -13.439) 18.046 3.047 ( -12.025 1.693 -10.109) 15.800 4.105 ( -31.081 -6.864 13.008) 34.385 5.047 ( -4.552 2.041 -11.319) 12.369 6.171 ( -3.472 -0.105 -0.556) 3.518 6.558 ( -12.036 -1.551 -5.101) 13.163 7.534 ( 26.530 7.224 2.017) 27.570 10.745 ( 9.894 3.581 1.156) 10.585 11.597 ( 22.626 2.730 12.582) 26.033 11.976 ( 9.800 4.866 -10.437) 15.121 12.634 ( -0.632 -1.460 -1.695) 2.325 14.124 ( -19.129 0.464 1.439) 19.189 15.513 ( 7.942 -5.501 -0.755) 9.690 ======================= Grid point 756 (147/192) ======================= q-point: ( 0.13 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.273 ( 4.998 16.273 9.778) 19.632 2.396 ( 7.859 13.581 15.715) 22.207 3.064 ( 5.252 12.447 -14.710) 19.973 3.294 ( 8.459 12.290 -9.757) 17.827 4.598 ( 13.778 26.060 11.304) 31.571 5.175 ( 7.836 2.158 -6.682) 10.521 6.244 ( 2.576 4.124 -0.734) 4.918 6.754 ( 6.259 7.963 -6.296) 11.926 7.239 ( -3.727 -12.831 -1.384) 13.433 10.573 ( -5.595 -11.386 -0.432) 12.694 11.183 ( -13.019 -21.481 8.725) 26.590 11.822 ( -3.900 -12.401 -6.663) 14.608 12.649 ( 0.540 2.997 -0.793) 3.146 14.415 ( 9.360 7.013 0.633) 11.713 15.314 ( -10.802 -0.671 1.916) 10.991 ======================= Grid point 757 (148/192) ======================= q-point: ( 0.20 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.534 ( 6.303 15.947 3.926) 17.591 2.650 ( 4.446 15.546 11.865) 20.055 3.306 ( 9.549 9.257 -10.778) 17.118 3.575 ( 8.278 14.467 -7.869) 18.432 5.043 ( 10.580 18.043 7.104) 22.089 5.374 ( 13.696 2.233 -2.611) 14.121 6.337 ( 2.797 5.046 -0.890) 5.838 6.904 ( 4.161 3.199 -5.339) 7.487 7.161 ( 3.030 -2.038 -4.184) 5.553 10.337 ( -8.421 -10.924 -1.274) 13.852 10.763 ( -12.657 -16.840 4.635) 21.569 11.595 ( -7.333 -13.641 -3.657) 15.913 12.714 ( 2.222 4.984 0.117) 5.458 14.573 ( 4.095 1.576 -2.247) 4.930 15.146 ( -7.822 -0.217 5.822) 9.753 ======================= Grid point 758 (149/192) ======================= q-point: ( 0.27 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.783 ( 6.319 10.262 0.333) 12.056 2.867 ( -0.892 23.140 6.842) 24.147 3.546 ( 10.019 3.758 -4.717) 11.694 3.846 ( 5.723 14.557 -5.371) 16.538 5.302 ( 5.669 8.417 0.754) 10.177 5.686 ( 17.653 2.529 2.060) 17.952 6.435 ( 2.286 5.477 -0.982) 6.015 6.978 ( 2.753 1.014 -3.192) 4.336 7.254 ( 5.809 2.433 -4.906) 7.984 10.083 ( -9.045 -9.071 -1.004) 12.850 10.441 ( -8.090 -10.583 1.247) 13.380 11.306 ( -10.017 -13.730 -1.597) 17.070 12.815 ( 2.307 6.692 0.380) 7.089 14.603 ( -0.925 0.193 -4.766) 4.858 15.045 ( -2.873 -1.891 8.089) 8.790 ======================= Grid point 759 (150/192) ======================= q-point: ( 0.33 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.942 ( 1.654 8.891 1.945) 9.251 3.080 ( -2.598 24.007 -1.651) 24.203 3.712 ( 7.082 -0.016 0.253) 7.086 4.044 ( 1.150 12.871 -2.902) 13.244 5.445 ( 4.334 3.504 -1.158) 5.692 5.969 ( 14.491 -3.003 3.102) 15.120 6.518 ( 0.949 5.318 -0.963) 5.487 7.024 ( 2.040 -0.233 -2.213) 3.019 7.372 ( 3.907 3.294 -2.484) 5.682 9.861 ( -7.061 -6.604 -0.066) 9.668 10.286 ( -1.548 -4.352 -1.111) 4.751 10.997 ( -9.964 -12.255 -0.666) 15.808 12.914 ( 0.593 7.608 0.145) 7.633 14.569 ( -2.890 0.385 -3.708) 4.717 15.004 ( 1.109 -3.210 5.897) 6.805 ======================= Grid point 760 (151/192) ======================= q-point: ( 0.40 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.027 ( -2.808 10.314 1.658) 10.817 3.221 ( -5.354 16.725 -6.276) 18.649 3.800 ( 3.351 0.464 2.751) 4.360 4.138 ( -3.885 10.887 -1.256) 11.628 5.515 ( 1.793 -0.603 -0.867) 2.081 6.107 ( 8.165 -8.921 3.809) 12.679 6.566 ( -1.237 4.551 -0.855) 4.794 7.042 ( 1.193 -1.563 -1.504) 2.476 7.433 ( -0.756 2.596 0.351) 2.727 9.729 ( -2.046 -3.369 0.426) 3.965 10.269 ( 1.119 -1.305 -1.520) 2.295 10.767 ( -3.265 -7.714 -1.016) 8.438 12.976 ( -2.200 7.319 -0.219) 7.646 14.520 ( -3.140 0.388 -0.611) 3.223 15.022 ( 4.581 -3.012 1.374) 5.652 ======================= Grid point 761 (152/192) ======================= q-point: (-0.53 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.048 ( -6.897 10.427 0.358) 12.507 3.217 ( -8.795 7.523 -5.594) 12.855 3.838 ( -0.498 1.130 1.553) 1.984 4.134 ( -8.091 9.829 -1.824) 12.861 5.488 ( -2.347 -3.790 0.339) 4.471 6.073 ( 0.102 -12.020 5.360) 13.161 6.563 ( -3.640 3.390 -0.758) 5.032 7.036 ( 0.384 -2.305 -0.677) 2.433 7.390 ( -6.121 1.042 1.496) 6.386 9.732 ( 4.216 0.162 0.298) 4.230 10.249 ( -0.842 -2.177 -0.695) 2.435 10.785 ( 9.511 -0.536 -1.730) 9.682 12.979 ( -5.007 5.740 -0.367) 7.626 14.475 ( -2.458 0.851 1.629) 3.069 15.097 ( 7.119 -2.755 -2.100) 7.917 ======================= Grid point 762 (153/192) ======================= q-point: (-0.47 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.989 ( -10.356 7.172 -1.529) 12.690 3.089 ( -12.058 4.123 -0.775) 12.767 3.773 ( -6.491 -2.875 0.430) 7.112 4.066 ( -10.422 7.726 -7.173) 14.824 5.374 ( -5.800 -3.449 2.256) 7.116 5.878 ( -8.716 -11.844 7.316) 16.425 6.512 ( -5.316 2.098 -0.712) 5.759 7.009 ( -1.016 -2.261 0.080) 2.480 7.263 ( -8.590 0.459 0.251) 8.606 9.867 ( 9.274 2.679 -0.325) 9.659 10.257 ( 4.473 -0.211 0.173) 4.481 11.018 ( 15.040 1.928 -1.450) 15.232 12.922 ( -6.705 3.343 -0.225) 7.495 14.458 ( -1.318 2.398 2.463) 3.682 15.197 ( 7.788 -3.818 -3.608) 9.394 ======================= Grid point 763 (154/192) ======================= q-point: (-0.40 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.827 ( -12.371 0.007 -1.500) 12.462 2.903 ( -15.313 5.905 4.815) 17.104 3.575 ( -11.032 -4.868 -1.474) 12.148 3.894 ( -15.032 0.820 -12.787) 19.752 5.258 ( -5.726 1.530 2.988) 6.638 5.545 ( -17.242 -9.636 8.868) 21.651 6.429 ( -5.962 1.062 -0.721) 6.098 6.957 ( -2.662 -1.421 -0.589) 3.074 7.134 ( -6.754 1.414 -1.766) 7.123 10.084 ( 11.999 3.150 -1.041) 12.450 10.421 ( 13.247 2.676 2.211) 13.694 11.305 ( 15.701 1.606 -1.484) 15.853 12.825 ( -6.631 1.050 -0.111) 6.715 14.473 ( -1.157 4.246 2.713) 5.170 15.276 ( 6.806 -6.037 -3.623) 9.792 ======================= Grid point 764 (155/192) ======================= q-point: (-0.33 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.580 ( -14.797 -2.415 3.143) 15.319 2.668 ( -16.549 2.185 9.722) 19.317 3.322 ( -12.807 -4.077 -7.541) 15.411 3.589 ( -18.113 -1.735 -12.787) 22.240 5.104 ( -24.609 -5.873 9.997) 27.203 5.207 ( -4.685 5.111 -0.385) 6.944 6.334 ( -5.772 0.424 -0.745) 5.836 6.884 ( -5.510 -0.244 -4.389) 7.048 7.091 ( 0.448 3.168 -1.405) 3.495 10.331 ( 13.229 2.317 -0.998) 13.468 10.754 ( 21.209 3.446 5.124) 22.090 11.577 ( 14.155 1.104 -2.895) 14.490 12.725 ( -5.047 -0.435 -0.350) 5.078 14.484 ( -3.749 5.148 2.465) 6.828 15.309 ( 5.417 -8.278 -2.062) 10.105 ======================= Grid point 772 (156/192) ======================= q-point: ( 0.20 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.794 ( 4.886 11.394 0.628) 12.413 3.011 ( 10.834 17.914 8.965) 22.774 3.483 ( 2.693 8.962 -6.594) 11.448 3.887 ( 7.571 16.040 -9.372) 20.061 5.312 ( 3.712 5.902 1.353) 7.102 5.464 ( 11.578 9.820 5.747) 16.233 6.442 ( 3.286 5.414 -0.745) 6.377 6.950 ( 1.794 1.771 -2.176) 3.331 7.182 ( 5.800 3.608 -3.584) 7.714 10.116 ( -6.338 -11.010 -1.672) 12.814 10.456 ( -7.035 -13.234 2.461) 15.189 11.321 ( -7.995 -14.024 -1.214) 16.188 12.832 ( 3.466 6.686 0.216) 7.534 14.566 ( 3.882 -1.717 -0.041) 4.245 15.137 ( -8.709 -1.112 1.228) 8.865 ======================= Grid point 773 (157/192) ======================= q-point: ( 0.27 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.973 ( 3.792 9.530 -0.292) 10.261 3.366 ( 4.258 24.829 7.266) 26.219 3.588 ( 4.352 0.928 -3.305) 5.543 4.146 ( 3.936 15.150 -7.035) 17.161 5.421 ( 3.319 3.413 -0.602) 4.799 5.709 ( 11.094 -0.201 4.299) 11.899 6.548 ( 2.286 5.814 -0.642) 6.280 6.988 ( 1.603 -0.170 -1.508) 2.207 7.330 ( 5.666 5.189 -2.427) 8.057 9.903 ( -6.542 -8.934 -1.126) 11.130 10.272 ( -2.779 -5.984 0.182) 6.600 11.032 ( -9.084 -13.706 -0.182) 16.444 12.964 ( 2.865 7.969 0.329) 8.475 14.591 ( 0.881 -1.024 -2.543) 2.880 14.998 ( -4.736 -2.853 3.695) 6.650 ======================= Grid point 774 (158/192) ======================= q-point: ( 0.33 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.112 ( 1.652 8.591 -0.534) 8.765 3.535 ( -7.432 13.383 -2.117) 15.454 3.740 ( 7.351 9.270 7.068) 13.782 4.314 ( -1.445 14.175 -5.622) 15.318 5.484 ( 1.487 0.424 -1.449) 2.119 5.842 ( 10.185 -9.688 2.973) 14.368 6.629 ( 0.184 5.803 -0.537) 5.831 7.000 ( 1.295 -2.159 -1.015) 2.715 7.456 ( 2.430 4.849 -0.162) 5.427 9.733 ( -3.815 -6.111 -0.430) 7.217 10.236 ( 1.482 -0.552 -0.926) 1.832 10.760 ( -6.829 -11.431 0.040) 13.316 13.073 ( 0.231 7.936 0.044) 7.940 14.579 ( -2.193 0.928 -2.269) 3.289 14.928 ( 1.080 -4.496 2.891) 5.453 ======================= Grid point 775 (159/192) ======================= q-point: ( 0.40 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.192 ( -1.938 7.094 -1.558) 7.517 3.482 ( -8.154 5.551 -0.227) 9.867 3.901 ( -1.901 10.872 6.005) 12.565 4.380 ( -6.684 13.347 -5.910) 16.055 5.476 ( -0.720 -3.019 -0.465) 3.139 5.876 ( 7.376 -13.519 2.608) 15.620 6.662 ( -2.788 4.897 -0.528) 5.660 6.995 ( 1.281 -2.998 -0.360) 3.280 7.492 ( -3.012 3.074 1.262) 4.485 9.668 ( 1.622 -2.644 -0.256) 3.112 10.254 ( -0.929 -0.193 -0.531) 1.088 10.635 ( 4.136 -5.444 -0.586) 6.862 13.118 ( -3.500 6.370 -0.257) 7.273 14.541 ( -3.501 1.938 0.220) 4.008 14.946 ( 5.881 -4.569 -0.220) 7.451 ======================= Grid point 777 (160/192) ======================= q-point: (-0.53 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.162 ( -7.107 1.906 -3.300) 8.065 3.397 ( -9.952 9.078 3.923) 14.030 3.872 ( -8.206 1.299 3.138) 8.881 4.344 ( -11.165 9.644 -8.460) 17.007 5.416 ( -2.500 -2.312 1.806) 3.855 5.827 ( 1.189 -11.470 3.559) 12.068 6.629 ( -5.282 2.900 -0.511) 6.047 6.988 ( 0.843 -2.112 -0.118) 2.277 7.419 ( -7.689 1.629 0.864) 7.907 9.736 ( 7.345 0.153 -0.548) 7.367 10.216 ( -0.618 -0.933 -0.157) 1.130 10.777 ( 13.493 -0.371 -0.614) 13.512 13.078 ( -6.814 3.699 -0.187) 7.756 14.514 ( -2.169 2.977 1.290) 3.902 15.020 ( 7.535 -4.759 -1.712) 9.075 ======================= Grid point 778 (161/192) ======================= q-point: (-0.47 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.005 ( -10.336 -1.514 -1.911) 10.620 3.284 ( -16.408 10.728 6.451) 20.638 3.683 ( -8.873 -6.634 -1.334) 11.159 4.175 ( -15.115 2.082 -10.276) 18.395 5.363 ( -3.798 2.810 2.473) 5.333 5.683 ( -7.606 -6.326 5.334) 11.239 6.547 ( -6.308 1.089 -0.556) 6.425 6.977 ( -0.733 -0.602 -0.535) 1.089 7.287 ( -8.662 1.824 -1.291) 8.945 9.905 ( 10.978 0.986 -1.227) 11.090 10.261 ( 6.616 0.506 0.674) 6.669 11.039 ( 16.092 0.310 -0.438) 16.101 12.968 ( -8.260 1.121 0.115) 8.336 14.528 ( -0.491 4.140 1.001) 4.288 15.095 ( 6.960 -5.898 -1.179) 9.199 ======================= Grid point 789 (162/192) ======================= q-point: ( 0.27 0.27 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.158 ( 3.161 8.787 -1.624) 9.478 3.553 ( 6.167 -1.977 1.417) 6.630 3.837 ( 4.351 19.037 7.824) 21.037 4.432 ( 5.427 13.141 -10.345) 17.582 5.441 ( 4.090 -0.939 0.932) 4.299 5.681 ( -2.325 -2.413 2.459) 4.156 6.661 ( 3.001 5.347 -0.287) 6.139 6.969 ( -0.366 -1.554 -0.573) 1.696 7.447 ( 4.703 5.997 0.169) 7.623 9.737 ( -4.344 -7.367 -0.903) 8.600 10.213 ( 0.686 0.049 -0.266) 0.737 10.768 ( -7.823 -12.531 0.191) 14.773 13.114 ( 3.639 6.640 0.019) 7.572 14.578 ( 2.967 -0.011 -0.649) 3.037 14.930 ( -6.143 -3.975 0.731) 7.353 ======================= Grid point 790 (163/192) ======================= q-point: ( 0.33 0.27 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.281 ( 0.692 8.260 -1.308) 8.392 3.541 ( -0.843 -4.629 -1.064) 4.824 4.083 ( 0.469 15.353 13.606) 20.520 4.610 ( -1.817 15.358 -10.977) 18.965 5.469 ( -0.644 -1.592 -1.091) 2.035 5.603 ( 5.107 -13.110 1.445) 14.144 6.745 ( -0.147 5.769 -0.143) 5.772 6.940 ( 0.550 -3.777 -0.229) 3.824 7.547 ( 0.746 3.782 1.400) 4.101 9.629 ( -1.081 -3.967 -0.745) 4.178 10.266 ( 1.852 3.589 -0.327) 4.052 10.548 ( -3.238 -9.761 0.231) 10.287 13.208 ( 0.071 5.089 -0.266) 5.096 14.617 ( -1.045 3.114 -0.797) 3.380 14.826 ( 0.701 -5.656 0.854) 5.763 ======================= Grid point 791 (164/192) ======================= q-point: (-0.60 0.27 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.299 ( -6.251 2.688 -2.231) 7.161 3.509 ( 1.137 0.373 0.591) 1.335 4.101 ( -10.875 5.753 12.735) 17.707 4.629 ( -10.990 8.707 -11.887) 18.382 5.424 ( -0.493 -0.482 1.052) 1.258 5.625 ( 8.832 -9.701 0.396) 13.125 6.747 ( -4.854 2.986 -0.192) 5.702 6.937 ( 2.677 -2.198 -0.044) 3.465 7.542 ( -4.286 1.613 1.543) 4.832 9.630 ( 4.024 -1.075 -0.761) 4.234 10.260 ( -4.474 0.581 -0.088) 4.513 10.554 ( 10.488 -2.453 0.001) 10.771 13.209 ( -4.322 2.415 -0.318) 4.961 14.597 ( -3.889 3.259 0.279) 5.082 14.850 ( 6.693 -4.480 -0.344) 8.061 ======================= Grid point 805 (165/192) ======================= q-point: ( 0.33 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 308 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.429 ( -2.802 -5.604 -1.146) 6.369 3.429 ( 2.802 5.604 -1.146) 6.369 4.238 ( -0.000 -0.000 16.147) 16.147 4.816 ( -0.000 -0.000 -13.073) 13.073 5.437 ( -0.585 -1.171 -0.068) 1.310 5.437 ( 0.585 1.170 -0.068) 1.310 6.853 ( -2.202 -4.404 0.009) 4.924 6.853 ( 2.202 4.404 0.009) 4.924 7.588 ( -0.000 -0.000 1.896) 1.896 9.588 ( -0.000 -0.000 -0.877) 0.877 10.376 ( -3.307 -6.615 0.114) 7.396 10.376 ( 3.307 6.615 0.114) 7.396 13.261 ( -0.000 -0.000 -0.437) 0.437 14.708 ( -2.684 -5.368 0.010) 6.001 14.708 ( 2.684 5.368 0.010) 6.001 ======================= Grid point 964 (166/192) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( 0.000 -0.000 0.000) 0.000 1.922 ( 0.000 0.000 0.000) 0.000 2.643 ( -0.000 -0.000 0.000) 0.000 2.643 ( 0.000 0.000 0.000) 0.000 3.153 ( 0.000 -0.000 0.000) 0.000 4.595 ( 0.000 0.000 0.000) 0.000 6.083 ( -0.000 -0.000 0.000) 0.000 6.083 ( 0.000 0.000 0.000) 0.000 9.697 ( 0.000 0.000 0.000) 0.000 11.071 ( 0.000 0.000 0.000) 0.000 11.071 ( 0.000 0.000 0.000) 0.000 12.594 ( 0.000 -0.000 0.000) 0.000 12.594 ( 0.000 0.000 0.000) 0.000 13.098 ( 0.000 0.000 0.000) 0.000 16.033 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 966 (167/192) ======================= q-point: ( 0.07 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.965 ( 3.590 2.073 3.694) 5.553 2.017 ( 8.129 4.694 -4.050) 10.224 2.576 ( -3.743 -2.161 3.374) 5.483 2.686 ( 3.715 2.145 -2.859) 5.155 3.385 ( 17.724 10.233 0.180) 20.467 4.654 ( 4.924 2.843 -0.325) 5.695 6.094 ( 0.945 0.545 -0.097) 1.095 6.164 ( 6.724 3.882 -0.018) 7.764 8.956 ( -45.131 -26.056 -0.209) 52.113 11.026 ( -3.927 -2.267 -1.198) 4.690 11.564 ( 23.205 13.398 1.821) 26.857 12.470 ( -10.846 -6.262 -2.217) 12.718 12.595 ( 0.107 0.062 1.128) 1.135 13.307 ( 18.270 10.548 -0.113) 21.097 15.891 ( -10.975 -6.336 0.658) 12.690 ======================= Grid point 968 (168/192) ======================= q-point: ( 0.13 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.077 ( 5.937 3.428 6.081) 9.163 2.282 ( 14.353 8.286 -11.098) 19.946 2.527 ( 0.086 0.050 11.734) 11.734 2.815 ( 7.529 4.347 -5.013) 10.036 3.886 ( 24.713 14.268 0.585) 28.542 4.810 ( 8.300 4.792 -2.221) 9.838 6.127 ( 1.955 1.129 -0.173) 2.264 6.366 ( 10.189 5.882 -0.575) 11.779 8.009 ( -34.851 -20.121 -1.468) 40.269 10.892 ( -7.663 -4.424 -1.747) 9.019 11.831 ( -0.185 -0.107 8.815) 8.818 12.122 ( -17.122 -9.885 -10.570) 22.419 12.602 ( 0.616 0.356 1.712) 1.854 13.830 ( 23.177 13.381 -1.501) 26.804 15.617 ( -11.120 -6.420 4.104) 13.480 ======================= Grid point 970 (169/192) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.225 ( 6.668 3.850 6.708) 10.212 2.519 ( 4.092 2.362 -9.003) 10.167 2.723 ( 18.502 10.682 12.629) 24.818 3.027 ( 10.769 6.218 -5.967) 13.793 4.473 ( 25.353 14.638 2.000) 29.344 5.020 ( 9.911 5.722 -6.480) 13.151 6.183 ( 2.932 1.693 -0.226) 3.393 6.604 ( 10.021 5.786 -1.563) 11.677 7.394 ( -18.633 -10.758 -3.387) 21.780 10.679 ( -10.679 -6.166 -1.460) 12.417 11.488 ( -23.711 -13.690 4.066) 27.679 11.887 ( -6.834 -3.945 -6.983) 10.537 12.626 ( 1.497 0.864 1.594) 2.351 14.249 ( 12.482 7.206 -3.801) 14.906 15.425 ( -5.441 -3.141 8.926) 10.916 ======================= Grid point 972 (170/192) ======================= q-point: ( 0.27 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.374 ( 6.131 3.540 5.965) 9.257 2.624 ( 5.460 3.152 1.026) 6.387 3.179 ( 19.615 11.324 5.425) 23.290 3.296 ( 12.286 7.093 -5.670) 15.278 4.972 ( 15.822 9.135 3.889) 18.679 5.303 ( 16.535 9.546 -11.337) 22.205 6.259 ( 3.584 2.069 -0.271) 4.147 6.808 ( 7.400 4.273 -1.882) 8.750 7.137 ( -4.382 -2.530 -5.392) 7.394 10.413 ( -12.194 -7.040 -0.705) 14.098 10.950 ( -21.637 -12.492 -0.258) 24.986 11.689 ( -10.561 -6.097 -2.387) 12.426 12.671 ( 2.325 1.342 1.071) 2.890 14.422 ( 3.603 2.080 -4.788) 6.343 15.344 ( -2.418 -1.396 11.204) 11.547 ======================= Grid point 974 (171/192) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.501 ( 4.820 2.783 4.491) 7.152 2.763 ( 6.328 3.654 3.508) 8.106 3.569 ( 13.480 7.783 3.769) 16.015 3.573 ( 11.339 6.546 -4.444) 13.826 5.226 ( 8.657 4.998 -0.734) 10.023 5.746 ( 19.580 11.304 -7.752) 23.901 6.343 ( 3.558 2.054 -0.303) 4.119 6.939 ( 4.237 2.446 -0.267) 4.900 7.150 ( 4.210 2.430 -7.441) 8.888 10.136 ( -11.517 -6.649 -0.037) 13.299 10.536 ( -13.899 -8.024 -1.035) 16.082 11.410 ( -13.411 -7.743 -0.403) 15.491 12.729 ( 2.611 1.508 0.546) 3.064 14.461 ( 0.582 0.336 -4.172) 4.226 15.287 ( -2.878 -1.661 10.213) 10.740 ======================= Grid point 976 (172/192) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.592 ( 3.068 1.772 2.739) 4.478 2.898 ( 5.131 2.963 3.748) 7.011 3.785 ( 5.613 3.241 1.426) 6.636 3.799 ( 7.976 4.605 -2.734) 9.608 5.411 ( 7.237 4.178 -1.372) 8.468 6.139 ( 13.913 8.032 -4.925) 16.803 6.416 ( 2.651 1.531 -0.266) 3.073 7.013 ( 2.229 1.287 0.591) 2.641 7.274 ( 5.649 3.261 -6.314) 9.078 9.903 ( -8.345 -4.818 0.229) 9.639 10.321 ( -4.899 -2.829 -1.099) 5.763 11.095 ( -13.327 -7.694 0.657) 15.402 12.784 ( 2.074 1.197 0.214) 2.404 14.470 ( 0.398 0.230 -2.964) 2.999 15.213 ( -3.308 -1.910 7.239) 8.185 ======================= Grid point 978 (173/192) ======================= q-point: ( 0.47 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.640 ( 1.055 0.609 0.916) 1.524 2.983 ( 1.993 1.151 1.682) 2.850 3.856 ( 1.180 0.681 0.074) 1.364 3.926 ( 2.873 1.659 -0.908) 3.440 5.534 ( 2.949 1.702 -0.426) 3.432 6.361 ( 5.069 2.927 -1.852) 6.139 6.459 ( 0.985 0.568 -0.110) 1.142 7.043 ( 0.558 0.322 0.321) 0.720 7.375 ( 2.555 1.475 -2.346) 3.770 9.769 ( -3.065 -1.770 0.123) 3.541 10.284 ( 0.455 0.263 -0.682) 0.861 10.845 ( -6.858 -3.959 0.618) 7.943 12.818 ( 0.792 0.457 0.051) 0.915 14.480 ( 0.316 0.183 -1.148) 1.205 15.152 ( -1.581 -0.913 2.693) 3.254 ======================= Grid point 996 (174/192) ======================= q-point: ( 0.07 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.050 ( 3.601 6.238 0.000) 7.203 2.191 ( 7.294 12.634 0.000) 14.588 2.529 ( -0.840 -1.455 -0.000) 1.680 2.775 ( 3.934 6.814 0.000) 7.868 3.735 ( 13.474 23.337 0.000) 26.947 4.760 ( 4.336 7.510 0.000) 8.671 6.117 ( 1.054 1.826 0.000) 2.109 6.303 ( 5.500 9.526 0.000) 11.000 8.235 ( -22.451 -38.887 0.000) 44.903 10.937 ( -3.804 -6.588 0.000) 7.608 11.820 ( 4.454 7.714 0.000) 8.907 12.220 ( -10.789 -18.687 0.000) 21.578 12.594 ( 0.065 0.113 0.000) 0.131 13.690 ( 14.357 24.867 0.000) 28.714 15.687 ( -7.090 -12.281 0.000) 14.181 ======================= Grid point 998 (175/192) ======================= q-point: ( 0.13 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.198 ( 4.639 8.437 4.173) 10.494 2.490 ( 7.310 10.847 -20.448) 24.274 2.561 ( 8.435 5.419 21.137) 23.394 2.954 ( 7.245 9.482 -3.037) 12.314 4.260 ( 19.722 22.308 0.690) 29.784 4.936 ( 6.979 7.409 -2.521) 10.486 6.166 ( 1.913 2.803 -0.108) 3.395 6.516 ( 7.946 8.701 -0.657) 11.802 7.567 ( -18.403 -21.472 -1.452) 28.316 10.766 ( -7.440 -8.202 -0.886) 11.109 11.720 ( -19.837 -15.679 7.431) 26.354 11.888 ( -0.921 -8.778 -8.865) 12.509 12.608 ( 1.252 0.672 0.946) 1.707 14.151 ( 12.323 16.581 -1.714) 20.730 15.468 ( -5.702 -7.721 4.021) 10.406 ======================= Grid point 1000 (176/192) ======================= q-point: ( 0.20 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.368 ( 4.030 10.332 5.201) 12.249 2.599 ( 2.593 6.166 -2.248) 7.057 2.958 ( 18.953 12.367 5.597) 23.313 3.205 ( 9.488 11.579 -4.115) 15.526 4.807 ( 18.180 18.035 3.248) 25.813 5.146 ( 10.477 6.611 -8.062) 14.781 6.237 ( 2.516 3.712 -0.183) 4.488 6.729 ( 7.482 6.358 -1.493) 9.931 7.195 ( -7.849 -8.126 -3.400) 11.798 10.526 ( -10.037 -9.112 -0.764) 13.578 11.174 ( -21.087 -17.710 0.610) 27.544 11.753 ( -5.730 -8.847 -2.789) 10.903 12.651 ( 2.111 2.085 0.999) 3.131 14.408 ( 3.854 7.827 -3.880) 9.548 15.346 ( -1.754 -4.731 8.405) 9.803 ======================= Grid point 1002 (177/192) ======================= q-point: ( 0.27 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.535 ( 1.934 12.548 4.034) 13.321 2.721 ( 3.838 6.788 2.028) 8.057 3.381 ( 16.484 8.689 2.874) 18.854 3.498 ( 9.874 12.807 -2.589) 16.377 5.149 ( 7.467 8.392 1.252) 11.303 5.502 ( 20.055 9.797 -8.543) 23.899 6.323 ( 2.625 4.250 -0.254) 5.002 6.888 ( 5.085 3.640 -0.916) 6.320 7.113 ( 1.694 0.456 -5.708) 5.972 10.254 ( -10.760 -8.754 -0.248) 13.874 10.693 ( -16.068 -12.973 -0.723) 20.664 11.520 ( -9.834 -10.397 -0.923) 14.341 12.718 ( 2.110 3.712 0.659) 4.321 14.479 ( -0.703 3.113 -4.383) 5.422 15.286 ( -0.709 -4.347 9.726) 10.677 ======================= Grid point 1004 (178/192) ======================= q-point: ( 0.33 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.674 ( -1.668 14.496 2.104) 14.743 2.857 ( 4.332 5.816 3.882) 8.226 3.674 ( 10.086 4.534 0.856) 11.092 3.767 ( 6.590 10.990 -0.892) 12.845 5.330 ( 6.833 5.098 -1.675) 8.689 5.925 ( 18.213 6.128 -5.385) 19.956 6.406 ( 2.001 4.269 -0.302) 4.725 6.983 ( 3.012 1.837 0.326) 3.544 7.211 ( 5.647 3.810 -6.578) 9.469 9.999 ( -9.282 -6.960 0.144) 11.602 10.383 ( -7.978 -7.032 -0.988) 10.681 11.222 ( -11.909 -10.708 0.279) 16.018 12.791 ( 1.159 4.850 0.332) 4.997 14.481 ( -0.984 1.358 -3.620) 3.989 15.222 ( -1.518 -4.648 8.230) 9.573 ======================= Grid point 1006 (179/192) ======================= q-point: ( 0.40 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.761 ( -5.184 14.875 0.757) 15.771 2.971 ( 2.548 4.285 3.123) 5.883 3.821 ( 3.947 1.125 0.628) 4.152 3.936 ( 1.950 8.368 -1.213) 8.677 5.479 ( 5.372 2.379 -1.065) 5.971 6.221 ( 12.047 -0.100 -2.966) 12.408 6.470 ( 0.579 3.770 -0.272) 3.824 7.031 ( 1.366 0.444 0.382) 1.486 7.342 ( 4.214 3.712 -4.046) 6.922 9.813 ( -5.359 -4.216 0.197) 6.821 10.273 ( -0.426 -1.901 -0.981) 2.181 10.928 ( -9.702 -8.675 0.814) 13.041 12.847 ( -0.546 5.075 0.132) 5.106 14.482 ( -0.186 0.818 -2.193) 2.348 15.151 ( -1.156 -4.105 4.845) 6.454 ======================= Grid point 1008 (180/192) ======================= q-point: ( 0.47 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.791 ( -8.028 13.904 -0.000) 16.055 3.016 ( -1.236 2.140 0.000) 2.471 3.856 ( 0.330 -0.571 0.000) 0.660 3.996 ( -3.011 5.215 0.000) 6.021 5.540 ( 0.598 -1.036 -0.000) 1.197 6.325 ( 3.532 -6.118 0.000) 7.065 6.495 ( -1.523 2.638 0.000) 3.046 7.044 ( 0.191 -0.330 0.000) 0.381 7.401 ( -0.676 1.170 0.000) 1.351 9.744 ( 0.455 -0.788 0.000) 0.910 10.277 ( 0.583 -1.010 0.000) 1.166 10.783 ( 1.204 -2.086 0.000) 2.408 12.868 ( -2.521 4.366 0.000) 5.042 14.486 ( -0.261 0.452 0.000) 0.522 15.118 ( 1.422 -2.463 0.000) 2.845 ======================= Grid point 1030 (181/192) ======================= q-point: ( 0.13 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.391 ( 6.016 10.421 0.000) 12.033 2.632 ( 4.013 6.950 0.000) 8.025 2.828 ( 10.136 17.556 -0.000) 20.272 3.184 ( 7.776 13.468 0.000) 15.551 4.734 ( 14.114 24.446 -0.000) 28.228 5.087 ( 4.365 7.560 0.000) 8.729 6.236 ( 2.400 4.157 0.000) 4.800 6.693 ( 4.970 8.609 0.000) 9.941 7.225 ( -6.929 -12.001 0.000) 13.857 10.569 ( -6.603 -11.437 0.000) 13.206 11.280 ( -14.279 -24.732 0.000) 28.558 11.746 ( -4.568 -7.912 0.000) 9.136 12.642 ( 1.636 2.834 0.000) 3.272 14.421 ( 5.543 9.601 0.000) 11.087 15.333 ( -3.225 -5.586 0.000) 6.450 ======================= Grid point 1032 (182/192) ======================= q-point: ( 0.20 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.598 ( 5.338 11.365 1.807) 12.686 2.790 ( 1.868 13.754 -0.401) 13.886 3.196 ( 14.782 11.245 2.315) 18.717 3.478 ( 9.148 15.352 -1.161) 17.909 5.152 ( 5.411 15.007 4.067) 16.463 5.281 ( 14.864 7.945 -7.022) 18.258 6.327 ( 2.616 5.138 -0.092) 5.766 6.846 ( 4.515 5.213 -0.549) 6.918 7.099 ( -0.382 -1.225 -2.103) 2.464 10.323 ( -8.488 -11.078 -0.160) 13.957 10.809 ( -14.484 -18.159 -0.219) 23.229 11.552 ( -6.914 -11.206 -0.528) 13.178 12.719 ( 2.744 4.747 0.330) 5.493 14.530 ( -0.073 3.982 -2.363) 4.631 15.245 ( -1.026 -5.145 4.507) 6.916 ======================= Grid point 1034 (183/192) ======================= q-point: ( 0.27 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.797 ( 4.918 10.511 1.395) 11.688 2.951 ( -2.322 18.840 0.756) 18.998 3.526 ( 12.965 5.791 2.740) 14.462 3.779 ( 7.433 14.922 -0.546) 16.680 5.298 ( 3.189 6.428 -1.207) 7.277 5.669 ( 17.546 6.443 -3.910) 19.096 6.423 ( 2.123 5.675 -0.167) 6.062 6.948 ( 3.161 2.262 -0.066) 3.888 7.162 ( 4.638 4.532 -4.128) 7.687 10.073 ( -8.389 -9.240 0.023) 12.480 10.449 ( -9.720 -11.076 -0.575) 14.748 11.290 ( -9.462 -12.449 0.001) 15.637 12.822 ( 2.302 6.564 0.308) 6.962 14.530 ( -2.348 1.837 -3.316) 4.459 15.181 ( -0.396 -5.962 6.318) 8.696 ======================= Grid point 1036 (184/192) ======================= q-point: ( 0.33 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.966 ( 3.397 8.263 0.908) 8.980 3.075 ( -6.652 21.328 0.679) 22.352 3.745 ( 7.290 2.919 2.759) 8.323 4.006 ( 2.712 12.660 -0.476) 12.956 5.415 ( 4.586 3.158 -1.995) 5.915 5.974 ( 14.589 -1.397 -2.586) 14.882 6.507 ( 0.843 5.619 -0.181) 5.685 7.004 ( 2.040 0.159 0.017) 2.046 7.308 ( 5.136 6.040 -3.742) 8.768 9.862 ( -6.423 -6.818 0.168) 9.369 10.267 ( -2.551 -4.345 -0.840) 5.108 10.997 ( -9.842 -11.695 0.615) 15.298 12.917 ( 0.343 7.575 0.215) 7.586 14.509 ( -1.650 1.420 -2.851) 3.587 15.111 ( -0.398 -6.271 5.310) 8.227 ======================= Grid point 1038 (185/192) ======================= q-point: ( 0.40 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.066 ( -0.081 5.499 0.472) 5.520 3.142 ( -10.262 21.175 0.078) 23.530 3.840 ( 1.569 1.642 1.253) 2.594 4.122 ( -2.353 9.958 -0.333) 10.238 5.499 ( 2.983 -0.366 -0.776) 3.104 6.135 ( 9.547 -8.416 -0.973) 12.764 6.557 ( -1.210 4.804 -0.088) 4.955 7.026 ( 1.152 -0.996 -0.018) 1.523 7.423 ( 1.299 4.320 -1.439) 4.735 9.734 ( -1.816 -3.744 0.089) 4.163 10.248 ( 1.546 -0.566 -0.608) 1.755 10.762 ( -4.245 -7.756 0.563) 8.860 12.975 ( -2.453 7.307 0.084) 7.708 14.503 ( -0.828 1.406 -1.198) 2.024 15.056 ( 1.166 -5.337 2.131) 5.864 ======================= Grid point 1062 (186/192) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.801 ( 5.427 9.401 0.000) 10.855 3.121 ( 10.154 17.588 -0.000) 20.309 3.400 ( 5.520 9.561 0.000) 11.040 3.792 ( 8.972 15.539 0.000) 17.943 5.326 ( 2.724 4.718 0.000) 5.447 5.519 ( 7.702 13.339 0.000) 15.403 6.435 ( 3.209 5.559 0.000) 6.419 6.930 ( 1.828 3.167 0.000) 3.656 7.144 ( 3.123 5.409 0.000) 6.246 10.099 ( -6.374 -11.040 0.000) 12.748 10.481 ( -8.142 -14.102 0.000) 16.284 11.308 ( -7.638 -13.229 0.000) 15.276 12.835 ( 3.820 6.617 0.000) 7.640 14.567 ( 0.056 0.097 0.000) 0.111 15.147 ( -2.705 -4.685 0.000) 5.410 ======================= Grid point 1064 (187/192) ======================= q-point: ( 0.27 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.978 ( 4.565 8.540 0.873) 9.723 3.394 ( -3.492 22.105 -4.392) 22.806 3.618 ( 12.421 5.013 5.415) 14.448 4.070 ( 5.775 13.789 0.121) 14.950 5.401 ( 1.393 3.839 -1.551) 4.369 5.743 ( 9.660 0.840 -0.772) 9.727 6.542 ( 2.230 6.086 -0.024) 6.481 6.973 ( 1.366 0.288 -0.144) 1.403 7.289 ( 5.089 7.836 -1.469) 9.458 9.892 ( -6.030 -8.873 0.060) 10.729 10.272 ( -3.903 -6.286 -0.327) 7.406 11.032 ( -8.699 -13.310 0.220) 15.902 12.968 ( 2.912 7.816 0.123) 8.342 14.554 ( -1.528 0.804 -1.657) 2.393 15.057 ( -1.408 -6.272 2.641) 6.950 ======================= Grid point 1066 (188/192) ======================= q-point: ( 0.33 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.118 ( 1.901 7.711 1.304) 8.048 3.472 ( -5.662 12.275 -3.986) 14.093 3.867 ( 3.357 13.893 4.530) 14.993 4.251 ( 0.505 11.488 0.240) 11.501 5.452 ( 1.887 0.585 -1.907) 2.746 5.866 ( 9.700 -9.364 -0.442) 13.490 6.624 ( 0.058 6.104 0.019) 6.104 6.988 ( 1.357 -1.709 -0.239) 2.195 7.441 ( 3.107 6.821 -1.252) 7.599 9.729 ( -3.444 -6.322 0.079) 7.200 10.221 ( 1.049 -0.160 -0.579) 1.208 10.766 ( -6.961 -11.348 0.530) 13.323 13.075 ( 0.077 7.769 0.131) 7.771 14.543 ( -1.429 2.222 -1.731) 3.158 14.979 ( 0.244 -6.903 2.535) 7.358 ======================= Grid point 1068 (189/192) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.177 ( -3.241 5.614 0.000) 6.482 3.479 ( -5.012 8.681 0.000) 10.024 3.969 ( -8.017 13.887 0.000) 16.035 4.313 ( -5.015 8.687 0.000) 10.031 5.472 ( 1.132 -1.961 -0.000) 2.264 5.901 ( 8.265 -14.316 0.000) 16.531 6.656 ( -2.918 5.054 0.000) 5.836 6.991 ( 1.449 -2.509 0.000) 2.897 7.505 ( -2.138 3.704 0.000) 4.277 9.666 ( 1.730 -2.997 0.000) 3.461 10.249 ( -0.294 0.509 0.000) 0.587 10.629 ( 3.148 -5.453 0.000) 6.296 13.116 ( -3.628 6.284 0.000) 7.256 14.543 ( -1.595 2.762 0.000) 3.190 14.944 ( 3.343 -5.791 0.000) 6.687 ======================= Grid point 1096 (190/192) ======================= q-point: ( 0.27 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.142 ( 4.517 7.823 0.000) 9.034 3.565 ( -0.398 -0.690 0.000) 0.797 3.939 ( 12.666 21.938 0.000) 25.332 4.308 ( 5.609 9.715 0.000) 11.218 5.449 ( 0.611 1.059 0.000) 1.223 5.706 ( -2.357 -4.083 -0.000) 4.714 6.658 ( 3.137 5.433 0.000) 6.273 6.964 ( -0.649 -1.124 0.000) 1.298 7.448 ( 4.315 7.474 0.000) 8.631 9.727 ( -4.194 -7.265 0.000) 8.389 10.211 ( 0.106 0.184 0.000) 0.212 10.770 ( -7.328 -12.692 0.000) 14.656 13.114 ( 3.689 6.390 0.000) 7.378 14.573 ( 0.765 1.326 0.000) 1.531 14.936 ( -3.350 -5.802 0.000) 6.700 ======================= Grid point 1098 (191/192) ======================= q-point: ( 0.33 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.273 ( 0.707 7.728 0.472) 7.774 3.523 ( -0.871 -3.236 -0.875) 3.463 4.287 ( -0.935 22.699 0.486) 22.724 4.442 ( -0.082 7.144 0.542) 7.165 5.446 ( -0.604 -0.781 -1.261) 1.601 5.623 ( 4.711 -13.816 0.602) 14.609 6.745 ( -0.242 5.874 0.048) 5.879 6.937 ( 0.641 -3.434 -0.095) 3.494 7.559 ( 0.930 4.559 -0.165) 4.656 9.622 ( -0.976 -4.099 0.011) 4.214 10.261 ( 1.820 4.073 -0.196) 4.465 10.552 ( -3.371 -9.934 0.192) 10.492 13.206 ( 0.020 4.893 0.030) 4.893 14.605 ( -0.722 4.164 -0.547) 4.262 14.840 ( 0.368 -6.952 0.646) 6.991 ======================= Grid point 1128 (192/192) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 3.35e-04 3.35e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.418 ( -2.970 -5.940 0.000) 6.641 3.418 ( 2.970 5.940 0.000) 6.641 4.516 ( -0.000 -0.000 0.000) 0.000 4.567 ( 0.000 -0.000 -0.000) 0.000 5.436 ( -0.261 -0.522 0.000) 0.584 5.436 ( 0.261 0.522 0.000) 0.584 6.853 ( -2.202 -4.405 0.000) 4.925 6.853 ( 2.202 4.405 0.000) 4.925 7.607 ( -0.000 -0.000 0.000) 0.000 9.579 ( -0.000 -0.000 0.000) 0.000 10.377 ( -3.350 -6.699 0.000) 7.490 10.377 ( 3.350 6.699 0.000) 7.490 13.256 ( -0.000 -0.000 0.000) 0.000 14.708 ( -2.727 -5.455 0.000) 6.099 14.708 ( 2.727 5.455 0.000) 6.098 =================== 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 1214.661 1214.661 821.349 -0.000 0.000 0.000 3/27000 20.0 623.068 623.068 710.344 0.000 0.000 0.000 3/27000 30.0 351.262 351.262 366.359 0.000 0.000 0.000 3/27000 40.0 220.002 220.002 207.773 0.000 0.000 0.000 3/27000 50.0 152.594 152.594 132.267 0.000 0.000 0.000 3/27000 60.0 115.414 115.414 93.297 0.000 0.000 0.000 3/27000 70.0 92.572 92.572 70.938 0.000 0.000 0.000 3/27000 80.0 77.109 77.109 56.815 0.000 0.000 0.000 3/27000 90.0 65.887 65.887 47.195 0.000 0.000 0.000 3/27000 100.0 57.353 57.353 40.259 0.000 0.000 0.000 3/27000 110.0 50.657 50.657 35.043 0.000 0.000 0.000 3/27000 120.0 45.279 45.279 30.989 0.000 0.000 0.000 3/27000 130.0 40.883 40.883 27.758 0.000 0.000 0.000 3/27000 140.0 37.235 37.235 25.128 0.000 0.000 0.000 3/27000 150.0 34.168 34.168 22.950 0.000 0.000 0.000 3/27000 160.0 31.559 31.559 21.119 0.000 0.000 0.000 3/27000 170.0 29.318 29.318 19.560 0.000 0.000 0.000 3/27000 180.0 27.374 27.374 18.218 0.000 0.000 0.000 3/27000 190.0 25.673 25.673 17.051 0.000 0.000 0.000 3/27000 200.0 24.173 24.173 16.028 0.000 0.000 0.000 3/27000 210.0 22.842 22.842 15.123 0.000 0.000 0.000 3/27000 220.0 21.653 21.653 14.317 0.000 0.000 0.000 3/27000 230.0 20.585 20.585 13.596 0.000 0.000 0.000 3/27000 240.0 19.620 19.620 12.945 0.000 0.000 0.000 3/27000 250.0 18.743 18.743 12.356 0.000 0.000 0.000 3/27000 260.0 17.944 17.944 11.820 0.000 0.000 0.000 3/27000 270.0 17.212 17.212 11.330 0.000 0.000 0.000 3/27000 280.0 16.540 16.540 10.880 0.000 0.000 0.000 3/27000 290.0 15.919 15.919 10.465 0.000 0.000 0.000 3/27000 300.0 15.345 15.345 10.082 0.000 0.000 0.000 3/27000 310.0 14.812 14.812 9.727 0.000 0.000 0.000 3/27000 320.0 14.316 14.316 9.397 0.000 0.000 0.000 3/27000 330.0 13.853 13.853 9.090 0.000 0.000 0.000 3/27000 340.0 13.420 13.420 8.802 0.000 0.000 0.000 3/27000 350.0 13.015 13.015 8.532 0.000 0.000 0.000 3/27000 360.0 12.633 12.633 8.280 0.000 0.000 0.000 3/27000 370.0 12.274 12.274 8.042 0.000 0.000 0.000 3/27000 380.0 11.936 11.936 7.817 0.000 0.000 0.000 3/27000 390.0 11.616 11.616 7.605 0.000 0.000 0.000 3/27000 400.0 11.313 11.313 7.405 0.000 0.000 0.000 3/27000 410.0 11.026 11.026 7.215 0.000 0.000 0.000 3/27000 420.0 10.754 10.754 7.035 0.000 0.000 0.000 3/27000 430.0 10.495 10.495 6.864 0.000 0.000 0.000 3/27000 440.0 10.248 10.248 6.702 0.000 0.000 0.000 3/27000 450.0 10.013 10.013 6.547 0.000 0.000 0.000 3/27000 460.0 9.789 9.789 6.399 0.000 0.000 0.000 3/27000 470.0 9.575 9.575 6.258 0.000 0.000 0.000 3/27000 480.0 9.371 9.371 6.123 0.000 0.000 0.000 3/27000 490.0 9.175 9.175 5.994 0.000 0.000 0.000 3/27000 500.0 8.987 8.987 5.870 0.000 0.000 0.000 3/27000 510.0 8.807 8.807 5.751 0.000 0.000 0.000 3/27000 520.0 8.634 8.634 5.638 0.000 0.000 0.000 3/27000 530.0 8.468 8.468 5.528 0.000 0.000 0.000 3/27000 540.0 8.308 8.308 5.423 0.000 0.000 0.000 3/27000 550.0 8.155 8.155 5.322 0.000 0.000 0.000 3/27000 560.0 8.007 8.007 5.225 0.000 0.000 0.000 3/27000 570.0 7.864 7.864 5.131 0.000 0.000 0.000 3/27000 580.0 7.727 7.727 5.041 0.000 0.000 0.000 3/27000 590.0 7.594 7.594 4.953 0.000 0.000 0.000 3/27000 600.0 7.466 7.466 4.869 0.000 0.000 0.000 3/27000 610.0 7.342 7.342 4.788 0.000 0.000 0.000 3/27000 620.0 7.222 7.222 4.709 0.000 0.000 0.000 3/27000 630.0 7.106 7.106 4.633 0.000 0.000 0.000 3/27000 640.0 6.994 6.994 4.560 0.000 0.000 0.000 3/27000 650.0 6.885 6.885 4.488 0.000 0.000 0.000 3/27000 660.0 6.780 6.780 4.419 0.000 0.000 0.000 3/27000 670.0 6.678 6.678 4.352 0.000 0.000 0.000 3/27000 680.0 6.579 6.579 4.287 0.000 0.000 0.000 3/27000 690.0 6.483 6.483 4.225 0.000 0.000 0.000 3/27000 700.0 6.390 6.390 4.163 0.000 0.000 0.000 3/27000 710.0 6.299 6.299 4.104 0.000 0.000 0.000 3/27000 720.0 6.211 6.211 4.046 0.000 0.000 0.000 3/27000 730.0 6.126 6.126 3.990 0.000 0.000 0.000 3/27000 740.0 6.043 6.043 3.936 0.000 0.000 0.000 3/27000 750.0 5.962 5.962 3.883 0.000 0.000 0.000 3/27000 760.0 5.883 5.883 3.831 0.000 0.000 0.000 3/27000 770.0 5.806 5.806 3.781 0.000 0.000 0.000 3/27000 780.0 5.732 5.732 3.732 0.000 0.000 0.000 3/27000 790.0 5.659 5.659 3.684 0.000 0.000 0.000 3/27000 800.0 5.588 5.588 3.638 0.000 0.000 0.000 3/27000 810.0 5.519 5.519 3.593 0.000 0.000 0.000 3/27000 820.0 5.451 5.451 3.549 0.000 0.000 0.000 3/27000 830.0 5.385 5.385 3.505 0.000 0.000 0.000 3/27000 840.0 5.321 5.321 3.463 0.000 0.000 0.000 3/27000 850.0 5.258 5.258 3.422 0.000 0.000 0.000 3/27000 860.0 5.197 5.197 3.382 0.000 0.000 0.000 3/27000 870.0 5.137 5.137 3.343 0.000 0.000 0.000 3/27000 880.0 5.079 5.079 3.305 0.000 0.000 0.000 3/27000 890.0 5.022 5.022 3.268 0.000 0.000 0.000 3/27000 900.0 4.966 4.966 3.231 0.000 0.000 0.000 3/27000 910.0 4.911 4.911 3.195 0.000 0.000 0.000 3/27000 920.0 4.858 4.858 3.161 0.000 0.000 0.000 3/27000 930.0 4.806 4.806 3.126 0.000 0.000 0.000 3/27000 940.0 4.755 4.755 3.093 0.000 0.000 0.000 3/27000 950.0 4.705 4.705 3.060 0.000 0.000 0.000 3/27000 960.0 4.656 4.656 3.028 0.000 0.000 0.000 3/27000 970.0 4.608 4.608 2.997 0.000 0.000 0.000 3/27000 980.0 4.561 4.561 2.966 0.000 0.000 0.000 3/27000 990.0 4.515 4.515 2.936 0.000 0.000 0.000 3/27000 1000.0 4.470 4.470 2.907 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 2026-01-07 20:57:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|