----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:01:33]------------------------- Compiled with OpenMP support (max 48 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 3.904683819191971 0.000000000000000 0.000000000000000 b -1.952341909595985 3.381555381166290 0.000000000000000 c 0.000000000000000 0.000000000000000 6.035962240000000 Atomic positions (fractional): *1 O 0.66666666666667 0.33333333333333 0.64604232476990 15.999 2 O 0.33333333333333 0.66666666666667 0.35395767523010 15.999 *3 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 *4 La 0.66666666666667 0.33333333333333 0.24533232885889 138.905 5 La 0.33333333333333 0.66666666666667 0.75466767114111 138.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.904683819191971 0.000000000000000 0.000000000000000 b -1.952341909595985 3.381555381166290 0.000000000000000 c 0.000000000000000 0.000000000000000 6.035962240000000 Atomic positions (fractional): *1 O 0.66666666666667 0.33333333333333 0.64604232476990 15.999 > 1 2 O 0.33333333333333 0.66666666666667 0.35395767523010 15.999 > 2 *3 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 3 *4 La 0.66666666666667 0.33333333333333 0.24533232885889 138.905 > 4 5 La 0.33333333333333 0.66666666666667 0.75466767114111 138.905 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.714051457575913 0.000000000000000 0.000000000000000 b -5.857025728787955 10.144666143498871 0.000000000000000 c 0.000000000000000 0.000000000000000 12.071924480000000 Atomic positions (fractional): *1 O 0.22222222222222 0.11111111111111 0.32302116238495 15.999 > 1 2 O 0.55555555555556 0.11111111111111 0.32302116238495 15.999 > 1 3 O 0.88888888888889 0.11111111111111 0.32302116238495 15.999 > 1 4 O 0.22222222222222 0.44444444444444 0.32302116238495 15.999 > 1 5 O 0.55555555555556 0.44444444444444 0.32302116238495 15.999 > 1 6 O 0.88888888888889 0.44444444444444 0.32302116238495 15.999 > 1 7 O 0.22222222222222 0.77777777777778 0.32302116238495 15.999 > 1 8 O 0.55555555555556 0.77777777777778 0.32302116238495 15.999 > 1 9 O 0.88888888888889 0.77777777777778 0.32302116238495 15.999 > 1 10 O 0.22222222222222 0.11111111111111 0.82302116238495 15.999 > 1 11 O 0.55555555555556 0.11111111111111 0.82302116238495 15.999 > 1 12 O 0.88888888888889 0.11111111111111 0.82302116238495 15.999 > 1 13 O 0.22222222222222 0.44444444444444 0.82302116238495 15.999 > 1 14 O 0.55555555555556 0.44444444444444 0.82302116238495 15.999 > 1 15 O 0.88888888888889 0.44444444444444 0.82302116238495 15.999 > 1 16 O 0.22222222222222 0.77777777777778 0.82302116238495 15.999 > 1 17 O 0.55555555555556 0.77777777777778 0.82302116238495 15.999 > 1 18 O 0.88888888888889 0.77777777777778 0.82302116238495 15.999 > 1 19 O 0.11111111111111 0.22222222222222 0.17697883761505 15.999 > 2 20 O 0.44444444444444 0.22222222222222 0.17697883761505 15.999 > 2 21 O 0.77777777777778 0.22222222222222 0.17697883761505 15.999 > 2 22 O 0.11111111111111 0.55555555555556 0.17697883761505 15.999 > 2 23 O 0.44444444444444 0.55555555555556 0.17697883761505 15.999 > 2 24 O 0.77777777777778 0.55555555555556 0.17697883761505 15.999 > 2 25 O 0.11111111111111 0.88888888888889 0.17697883761505 15.999 > 2 26 O 0.44444444444444 0.88888888888889 0.17697883761505 15.999 > 2 27 O 0.77777777777778 0.88888888888889 0.17697883761505 15.999 > 2 28 O 0.11111111111111 0.22222222222222 0.67697883761505 15.999 > 2 29 O 0.44444444444444 0.22222222222222 0.67697883761505 15.999 > 2 30 O 0.77777777777778 0.22222222222222 0.67697883761505 15.999 > 2 31 O 0.11111111111111 0.55555555555556 0.67697883761505 15.999 > 2 32 O 0.44444444444444 0.55555555555556 0.67697883761505 15.999 > 2 33 O 0.77777777777778 0.55555555555556 0.67697883761505 15.999 > 2 34 O 0.11111111111111 0.88888888888889 0.67697883761505 15.999 > 2 35 O 0.44444444444444 0.88888888888889 0.67697883761505 15.999 > 2 36 O 0.77777777777778 0.88888888888889 0.67697883761505 15.999 > 2 *37 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 3 38 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 3 39 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 3 40 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 3 41 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 3 42 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 3 43 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 3 44 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 3 45 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 3 46 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 3 47 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 3 48 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 3 49 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 3 50 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 3 51 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 3 52 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 3 53 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 3 54 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 3 *55 La 0.22222222222222 0.11111111111111 0.12266616442945 138.905 > 4 56 La 0.55555555555556 0.11111111111111 0.12266616442945 138.905 > 4 57 La 0.88888888888889 0.11111111111111 0.12266616442945 138.905 > 4 58 La 0.22222222222222 0.44444444444444 0.12266616442945 138.905 > 4 59 La 0.55555555555556 0.44444444444444 0.12266616442945 138.905 > 4 60 La 0.88888888888889 0.44444444444444 0.12266616442945 138.905 > 4 61 La 0.22222222222222 0.77777777777778 0.12266616442945 138.905 > 4 62 La 0.55555555555556 0.77777777777778 0.12266616442945 138.905 > 4 63 La 0.88888888888889 0.77777777777778 0.12266616442945 138.905 > 4 64 La 0.22222222222222 0.11111111111111 0.62266616442945 138.905 > 4 65 La 0.55555555555556 0.11111111111111 0.62266616442945 138.905 > 4 66 La 0.88888888888889 0.11111111111111 0.62266616442945 138.905 > 4 67 La 0.22222222222222 0.44444444444444 0.62266616442945 138.905 > 4 68 La 0.55555555555556 0.44444444444444 0.62266616442945 138.905 > 4 69 La 0.88888888888889 0.44444444444444 0.62266616442945 138.905 > 4 70 La 0.22222222222222 0.77777777777778 0.62266616442945 138.905 > 4 71 La 0.55555555555556 0.77777777777778 0.62266616442945 138.905 > 4 72 La 0.88888888888889 0.77777777777778 0.62266616442945 138.905 > 4 73 La 0.11111111111111 0.22222222222222 0.37733383557055 138.905 > 5 74 La 0.44444444444444 0.22222222222222 0.37733383557055 138.905 > 5 75 La 0.77777777777778 0.22222222222222 0.37733383557055 138.905 > 5 76 La 0.11111111111111 0.55555555555556 0.37733383557055 138.905 > 5 77 La 0.44444444444444 0.55555555555556 0.37733383557055 138.905 > 5 78 La 0.77777777777778 0.55555555555556 0.37733383557055 138.905 > 5 79 La 0.11111111111111 0.88888888888889 0.37733383557055 138.905 > 5 80 La 0.44444444444444 0.88888888888889 0.37733383557055 138.905 > 5 81 La 0.77777777777778 0.88888888888889 0.37733383557055 138.905 > 5 82 La 0.11111111111111 0.22222222222222 0.87733383557055 138.905 > 5 83 La 0.44444444444444 0.22222222222222 0.87733383557055 138.905 > 5 84 La 0.77777777777778 0.22222222222222 0.87733383557055 138.905 > 5 85 La 0.11111111111111 0.55555555555556 0.87733383557055 138.905 > 5 86 La 0.44444444444444 0.55555555555556 0.87733383557055 138.905 > 5 87 La 0.77777777777778 0.55555555555556 0.87733383557055 138.905 > 5 88 La 0.11111111111111 0.88888888888889 0.87733383557055 138.905 > 5 89 La 0.44444444444444 0.88888888888889 0.87733383557055 138.905 > 5 90 La 0.77777777777778 0.88888888888889 0.87733383557055 138.905 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.8935984 0.0000000 0.0000000 0.0000000 4.8935984 0.0000000 0.0000000 0.0000000 4.8237660 -------------------------- Born effective charges -------------------------- 1 O -2.8550387 -0.0000000 0.0000000 0.0000000 -2.8550387 0.0000000 0.0000000 0.0000000 -2.5610925 2 O -2.8550387 -0.0000000 0.0000000 0.0000000 -2.8550387 0.0000000 0.0000000 0.0000000 -2.5610925 3 O -2.7229176 -0.0000000 0.0000000 0.0000000 -2.7229176 0.0000000 0.0000000 0.0000000 -2.5783575 4 La 4.2164975 0.0000000 0.0000000 0.0000000 4.2164975 0.0000000 0.0000000 0.0000000 3.8502713 5 La 4.2164975 0.0000000 0.0000000 0.0000000 4.2164975 0.0000000 0.0000000 0.0000000 3.8502713 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 270/270 Permutation basis: 2400/2400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 224 Number of blocks in projector: 224 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (224, 218), data: False |-- (56, 53), data: True |-- (66, 66), data: True |-- (102, 99), data: True ----- Solver_atoms: 1 -- 90 / 90 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 80 / 80 - Time: 0.100 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.109 --------------------------------- 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: 224 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (224, 218), data: False |-- (56, 53), data: True |-- (66, 66), data: True |-- (102, 99), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:01:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:01:37]------------------------- Compiled with OpenMP support (max 48 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 3.904683819191971 0.000000000000000 0.000000000000000 b -1.952341909595985 3.381555381166290 0.000000000000000 c 0.000000000000000 0.000000000000000 6.035962240000000 Atomic positions (fractional): 1 O 0.66666666666667 0.33333333333333 0.64604232476990 15.999 2 O 0.33333333333333 0.66666666666667 0.35395767523010 15.999 3 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 4 La 0.66666666666667 0.33333333333333 0.24533232885889 138.905 5 La 0.33333333333333 0.66666666666667 0.75466767114111 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.714051457575913 0.000000000000000 0.000000000000000 b -5.857025728787955 10.144666143498871 0.000000000000000 c 0.000000000000000 0.000000000000000 12.071924480000000 Atomic positions (fractional): 1 O 0.22222222222222 0.11111111111111 0.32302116238495 15.999 > 1 2 O 0.55555555555556 0.11111111111111 0.32302116238495 15.999 > 1 3 O 0.88888888888889 0.11111111111111 0.32302116238495 15.999 > 1 4 O 0.22222222222222 0.44444444444444 0.32302116238495 15.999 > 1 5 O 0.55555555555556 0.44444444444444 0.32302116238495 15.999 > 1 6 O 0.88888888888889 0.44444444444444 0.32302116238495 15.999 > 1 7 O 0.22222222222222 0.77777777777778 0.32302116238495 15.999 > 1 8 O 0.55555555555556 0.77777777777778 0.32302116238495 15.999 > 1 9 O 0.88888888888889 0.77777777777778 0.32302116238495 15.999 > 1 10 O 0.22222222222222 0.11111111111111 0.82302116238495 15.999 > 1 11 O 0.55555555555556 0.11111111111111 0.82302116238495 15.999 > 1 12 O 0.88888888888889 0.11111111111111 0.82302116238495 15.999 > 1 13 O 0.22222222222222 0.44444444444444 0.82302116238495 15.999 > 1 14 O 0.55555555555556 0.44444444444444 0.82302116238495 15.999 > 1 15 O 0.88888888888889 0.44444444444444 0.82302116238495 15.999 > 1 16 O 0.22222222222222 0.77777777777778 0.82302116238495 15.999 > 1 17 O 0.55555555555556 0.77777777777778 0.82302116238495 15.999 > 1 18 O 0.88888888888889 0.77777777777778 0.82302116238495 15.999 > 1 19 O 0.11111111111111 0.22222222222222 0.17697883761505 15.999 > 19 20 O 0.44444444444444 0.22222222222222 0.17697883761505 15.999 > 19 21 O 0.77777777777778 0.22222222222222 0.17697883761505 15.999 > 19 22 O 0.11111111111111 0.55555555555556 0.17697883761505 15.999 > 19 23 O 0.44444444444444 0.55555555555556 0.17697883761505 15.999 > 19 24 O 0.77777777777778 0.55555555555556 0.17697883761505 15.999 > 19 25 O 0.11111111111111 0.88888888888889 0.17697883761505 15.999 > 19 26 O 0.44444444444444 0.88888888888889 0.17697883761505 15.999 > 19 27 O 0.77777777777778 0.88888888888889 0.17697883761505 15.999 > 19 28 O 0.11111111111111 0.22222222222222 0.67697883761505 15.999 > 19 29 O 0.44444444444444 0.22222222222222 0.67697883761505 15.999 > 19 30 O 0.77777777777778 0.22222222222222 0.67697883761505 15.999 > 19 31 O 0.11111111111111 0.55555555555556 0.67697883761505 15.999 > 19 32 O 0.44444444444444 0.55555555555556 0.67697883761505 15.999 > 19 33 O 0.77777777777778 0.55555555555556 0.67697883761505 15.999 > 19 34 O 0.11111111111111 0.88888888888889 0.67697883761505 15.999 > 19 35 O 0.44444444444444 0.88888888888889 0.67697883761505 15.999 > 19 36 O 0.77777777777778 0.88888888888889 0.67697883761505 15.999 > 19 37 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 37 38 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 37 39 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 37 40 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 37 41 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 37 42 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 37 43 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 37 44 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 37 45 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 37 46 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 37 47 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 37 48 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 37 49 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 37 50 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 37 51 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 37 52 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 37 53 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 37 54 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 37 55 La 0.22222222222222 0.11111111111111 0.12266616442945 138.905 > 55 56 La 0.55555555555556 0.11111111111111 0.12266616442945 138.905 > 55 57 La 0.88888888888889 0.11111111111111 0.12266616442945 138.905 > 55 58 La 0.22222222222222 0.44444444444444 0.12266616442945 138.905 > 55 59 La 0.55555555555556 0.44444444444444 0.12266616442945 138.905 > 55 60 La 0.88888888888889 0.44444444444444 0.12266616442945 138.905 > 55 61 La 0.22222222222222 0.77777777777778 0.12266616442945 138.905 > 55 62 La 0.55555555555556 0.77777777777778 0.12266616442945 138.905 > 55 63 La 0.88888888888889 0.77777777777778 0.12266616442945 138.905 > 55 64 La 0.22222222222222 0.11111111111111 0.62266616442945 138.905 > 55 65 La 0.55555555555556 0.11111111111111 0.62266616442945 138.905 > 55 66 La 0.88888888888889 0.11111111111111 0.62266616442945 138.905 > 55 67 La 0.22222222222222 0.44444444444444 0.62266616442945 138.905 > 55 68 La 0.55555555555556 0.44444444444444 0.62266616442945 138.905 > 55 69 La 0.88888888888889 0.44444444444444 0.62266616442945 138.905 > 55 70 La 0.22222222222222 0.77777777777778 0.62266616442945 138.905 > 55 71 La 0.55555555555556 0.77777777777778 0.62266616442945 138.905 > 55 72 La 0.88888888888889 0.77777777777778 0.62266616442945 138.905 > 55 73 La 0.11111111111111 0.22222222222222 0.37733383557055 138.905 > 73 74 La 0.44444444444444 0.22222222222222 0.37733383557055 138.905 > 73 75 La 0.77777777777778 0.22222222222222 0.37733383557055 138.905 > 73 76 La 0.11111111111111 0.55555555555556 0.37733383557055 138.905 > 73 77 La 0.44444444444444 0.55555555555556 0.37733383557055 138.905 > 73 78 La 0.77777777777778 0.55555555555556 0.37733383557055 138.905 > 73 79 La 0.11111111111111 0.88888888888889 0.37733383557055 138.905 > 73 80 La 0.44444444444444 0.88888888888889 0.37733383557055 138.905 > 73 81 La 0.77777777777778 0.88888888888889 0.37733383557055 138.905 > 73 82 La 0.11111111111111 0.22222222222222 0.87733383557055 138.905 > 73 83 La 0.44444444444444 0.22222222222222 0.87733383557055 138.905 > 73 84 La 0.77777777777778 0.22222222222222 0.87733383557055 138.905 > 73 85 La 0.11111111111111 0.55555555555556 0.87733383557055 138.905 > 73 86 La 0.44444444444444 0.55555555555556 0.87733383557055 138.905 > 73 87 La 0.77777777777778 0.55555555555556 0.87733383557055 138.905 > 73 88 La 0.11111111111111 0.88888888888889 0.87733383557055 138.905 > 73 89 La 0.44444444444444 0.88888888888889 0.87733383557055 138.905 > 73 90 La 0.77777777777778 0.88888888888889 0.87733383557055 138.905 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.8935984 0.0000000 0.0000000 0.0000000 4.8935984 0.0000000 0.0000000 0.0000000 4.8237660 -------------------------- Born effective charges -------------------------- 1 O -2.8550387 -0.0000000 0.0000000 0.0000000 -2.8550387 0.0000000 0.0000000 0.0000000 -2.5610925 2 O -2.8550387 -0.0000000 0.0000000 0.0000000 -2.8550387 0.0000000 0.0000000 0.0000000 -2.5610925 3 O -2.7229176 -0.0000000 0.0000000 0.0000000 -2.7229176 0.0000000 0.0000000 0.0000000 -2.5783575 4 La 4.2164975 0.0000000 0.0000000 0.0000000 4.2164975 0.0000000 0.0000000 0.0000000 3.8502713 5 La 4.2164975 0.0000000 0.0000000 0.0000000 4.2164975 0.0000000 0.0000000 0.0000000 3.8502713 ---------------------------------------------------------------------------- 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 19:01:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:01:42]------------------------- Compiled with OpenMP support (max 48 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 3.904683819191971 0.000000000000000 0.000000000000000 b -1.952341909595985 3.381555381166290 0.000000000000000 c 0.000000000000000 0.000000000000000 6.035962240000000 Atomic positions (fractional): 1 O 0.66666666666667 0.33333333333333 0.64604232476990 15.999 2 O 0.33333333333333 0.66666666666667 0.35395767523010 15.999 3 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 4 La 0.66666666666667 0.33333333333333 0.24533232885889 138.905 5 La 0.33333333333333 0.66666666666667 0.75466767114111 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.714051457575913 0.000000000000000 0.000000000000000 b -5.857025728787955 10.144666143498871 0.000000000000000 c 0.000000000000000 0.000000000000000 12.071924480000000 Atomic positions (fractional): 1 O 0.22222222222222 0.11111111111111 0.32302116238495 15.999 > 1 2 O 0.55555555555556 0.11111111111111 0.32302116238495 15.999 > 1 3 O 0.88888888888889 0.11111111111111 0.32302116238495 15.999 > 1 4 O 0.22222222222222 0.44444444444444 0.32302116238495 15.999 > 1 5 O 0.55555555555556 0.44444444444444 0.32302116238495 15.999 > 1 6 O 0.88888888888889 0.44444444444444 0.32302116238495 15.999 > 1 7 O 0.22222222222222 0.77777777777778 0.32302116238495 15.999 > 1 8 O 0.55555555555556 0.77777777777778 0.32302116238495 15.999 > 1 9 O 0.88888888888889 0.77777777777778 0.32302116238495 15.999 > 1 10 O 0.22222222222222 0.11111111111111 0.82302116238495 15.999 > 1 11 O 0.55555555555556 0.11111111111111 0.82302116238495 15.999 > 1 12 O 0.88888888888889 0.11111111111111 0.82302116238495 15.999 > 1 13 O 0.22222222222222 0.44444444444444 0.82302116238495 15.999 > 1 14 O 0.55555555555556 0.44444444444444 0.82302116238495 15.999 > 1 15 O 0.88888888888889 0.44444444444444 0.82302116238495 15.999 > 1 16 O 0.22222222222222 0.77777777777778 0.82302116238495 15.999 > 1 17 O 0.55555555555556 0.77777777777778 0.82302116238495 15.999 > 1 18 O 0.88888888888889 0.77777777777778 0.82302116238495 15.999 > 1 19 O 0.11111111111111 0.22222222222222 0.17697883761505 15.999 > 19 20 O 0.44444444444444 0.22222222222222 0.17697883761505 15.999 > 19 21 O 0.77777777777778 0.22222222222222 0.17697883761505 15.999 > 19 22 O 0.11111111111111 0.55555555555556 0.17697883761505 15.999 > 19 23 O 0.44444444444444 0.55555555555556 0.17697883761505 15.999 > 19 24 O 0.77777777777778 0.55555555555556 0.17697883761505 15.999 > 19 25 O 0.11111111111111 0.88888888888889 0.17697883761505 15.999 > 19 26 O 0.44444444444444 0.88888888888889 0.17697883761505 15.999 > 19 27 O 0.77777777777778 0.88888888888889 0.17697883761505 15.999 > 19 28 O 0.11111111111111 0.22222222222222 0.67697883761505 15.999 > 19 29 O 0.44444444444444 0.22222222222222 0.67697883761505 15.999 > 19 30 O 0.77777777777778 0.22222222222222 0.67697883761505 15.999 > 19 31 O 0.11111111111111 0.55555555555556 0.67697883761505 15.999 > 19 32 O 0.44444444444444 0.55555555555556 0.67697883761505 15.999 > 19 33 O 0.77777777777778 0.55555555555556 0.67697883761505 15.999 > 19 34 O 0.11111111111111 0.88888888888889 0.67697883761505 15.999 > 19 35 O 0.44444444444444 0.88888888888889 0.67697883761505 15.999 > 19 36 O 0.77777777777778 0.88888888888889 0.67697883761505 15.999 > 19 37 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 37 38 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 37 39 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 37 40 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 37 41 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 37 42 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 37 43 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 37 44 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 37 45 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 37 46 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 37 47 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 37 48 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 37 49 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 37 50 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 37 51 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 37 52 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 37 53 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 37 54 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 37 55 La 0.22222222222222 0.11111111111111 0.12266616442945 138.905 > 55 56 La 0.55555555555556 0.11111111111111 0.12266616442945 138.905 > 55 57 La 0.88888888888889 0.11111111111111 0.12266616442945 138.905 > 55 58 La 0.22222222222222 0.44444444444444 0.12266616442945 138.905 > 55 59 La 0.55555555555556 0.44444444444444 0.12266616442945 138.905 > 55 60 La 0.88888888888889 0.44444444444444 0.12266616442945 138.905 > 55 61 La 0.22222222222222 0.77777777777778 0.12266616442945 138.905 > 55 62 La 0.55555555555556 0.77777777777778 0.12266616442945 138.905 > 55 63 La 0.88888888888889 0.77777777777778 0.12266616442945 138.905 > 55 64 La 0.22222222222222 0.11111111111111 0.62266616442945 138.905 > 55 65 La 0.55555555555556 0.11111111111111 0.62266616442945 138.905 > 55 66 La 0.88888888888889 0.11111111111111 0.62266616442945 138.905 > 55 67 La 0.22222222222222 0.44444444444444 0.62266616442945 138.905 > 55 68 La 0.55555555555556 0.44444444444444 0.62266616442945 138.905 > 55 69 La 0.88888888888889 0.44444444444444 0.62266616442945 138.905 > 55 70 La 0.22222222222222 0.77777777777778 0.62266616442945 138.905 > 55 71 La 0.55555555555556 0.77777777777778 0.62266616442945 138.905 > 55 72 La 0.88888888888889 0.77777777777778 0.62266616442945 138.905 > 55 73 La 0.11111111111111 0.22222222222222 0.37733383557055 138.905 > 73 74 La 0.44444444444444 0.22222222222222 0.37733383557055 138.905 > 73 75 La 0.77777777777778 0.22222222222222 0.37733383557055 138.905 > 73 76 La 0.11111111111111 0.55555555555556 0.37733383557055 138.905 > 73 77 La 0.44444444444444 0.55555555555556 0.37733383557055 138.905 > 73 78 La 0.77777777777778 0.55555555555556 0.37733383557055 138.905 > 73 79 La 0.11111111111111 0.88888888888889 0.37733383557055 138.905 > 73 80 La 0.44444444444444 0.88888888888889 0.37733383557055 138.905 > 73 81 La 0.77777777777778 0.88888888888889 0.37733383557055 138.905 > 73 82 La 0.11111111111111 0.22222222222222 0.87733383557055 138.905 > 73 83 La 0.44444444444444 0.22222222222222 0.87733383557055 138.905 > 73 84 La 0.77777777777778 0.22222222222222 0.87733383557055 138.905 > 73 85 La 0.11111111111111 0.55555555555556 0.87733383557055 138.905 > 73 86 La 0.44444444444444 0.55555555555556 0.87733383557055 138.905 > 73 87 La 0.77777777777778 0.55555555555556 0.87733383557055 138.905 > 73 88 La 0.11111111111111 0.88888888888889 0.87733383557055 138.905 > 73 89 La 0.44444444444444 0.88888888888889 0.87733383557055 138.905 > 73 90 La 0.77777777777778 0.88888888888889 0.87733383557055 138.905 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.8935984 0.0000000 0.0000000 0.0000000 4.8935984 0.0000000 0.0000000 0.0000000 4.8237660 -------------------------- Born effective charges -------------------------- 1 O -2.8550387 -0.0000000 0.0000000 0.0000000 -2.8550387 0.0000000 0.0000000 0.0000000 -2.5610925 2 O -2.8550387 -0.0000000 0.0000000 0.0000000 -2.8550387 0.0000000 0.0000000 0.0000000 -2.5610925 3 O -2.7229176 -0.0000000 0.0000000 0.0000000 -2.7229176 0.0000000 0.0000000 0.0000000 -2.5783575 4 La 4.2164975 0.0000000 0.0000000 0.0000000 4.2164975 0.0000000 0.0000000 0.0000000 3.8502713 5 La 4.2164975 0.0000000 0.0000000 0.0000000 4.2164975 0.0000000 0.0000000 0.0000000 3.8502713 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 15 15 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.97, Number of G-points: 299, Lambda: 0.22 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 3.36e-05 4.65e-08 4.65e-08 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 3.123 ( 0.000 0.000 0.000) 0.000 3.123 ( 0.000 0.000 0.000) 0.000 5.687 ( 0.000 0.000 0.000) 0.000 5.687 ( 0.000 0.000 0.000) 0.000 5.769 ( 0.000 0.000 0.000) 0.000 5.849 ( 0.000 0.000 0.000) 0.000 10.896 ( 0.000 0.000 0.000) 0.000 10.896 ( 0.000 0.000 0.000) 0.000 11.699 ( 0.000 0.000 0.000) 0.000 11.896 ( 0.000 0.000 0.000) 0.000 11.896 ( 0.000 0.000 0.000) 0.000 13.159 ( 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.412 ( 18.247 10.535 18.123) 27.792 0.593 ( 25.762 14.874 13.248) 32.564 1.089 ( 46.963 27.114 -14.976) 56.259 3.112 ( -0.703 -0.406 -1.330) 1.558 3.225 ( 8.739 5.045 7.270) 12.437 5.729 ( 3.581 2.068 -0.743) 4.201 5.738 ( -2.763 -1.595 0.016) 3.190 5.938 ( 7.752 4.476 -1.340) 9.051 8.543 ( -6.760 -3.903 1.946) 8.045 10.870 ( -2.293 -1.324 0.048) 2.648 11.466 ( -30.881 -17.829 -0.829) 35.668 11.666 ( -2.957 -1.707 0.799) 3.507 11.881 ( -1.172 -0.677 0.035) 1.354 13.470 ( 20.733 11.970 2.372) 24.058 16.512 ( -3.148 -1.818 -3.361) 4.951 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( 18.613 10.746 16.526) 27.112 1.166 ( 24.421 14.099 13.074) 31.082 2.106 ( 41.298 23.844 -17.500) 50.797 3.110 ( 1.071 0.618 -2.428) 2.725 3.511 ( 16.447 9.496 13.330) 23.203 5.646 ( -5.262 -3.038 0.068) 6.077 5.841 ( 6.067 3.503 -1.036) 7.082 6.191 ( 14.102 8.142 -1.888) 16.393 8.321 ( -12.573 -7.259 5.273) 15.446 10.685 ( -35.613 -20.561 -0.535) 41.126 10.784 ( -5.519 -3.187 -0.309) 6.380 11.563 ( -6.115 -3.531 0.838) 7.111 11.850 ( -1.297 -0.749 0.269) 1.521 13.930 ( 18.388 10.616 3.299) 21.487 16.406 ( -6.103 -3.523 -6.562) 9.629 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( 18.347 10.593 14.229) 25.521 1.698 ( 22.263 12.853 12.966) 28.792 2.900 ( 27.013 15.596 -19.701) 36.892 3.176 ( 4.835 2.791 -3.036) 6.355 3.998 ( 26.862 15.509 16.372) 35.073 5.504 ( -6.980 -4.030 -0.111) 8.060 5.995 ( 7.220 4.169 -0.801) 8.376 6.544 ( 15.430 8.908 -1.238) 17.859 7.990 ( -15.622 -9.020 10.818) 21.034 9.908 ( -31.653 -18.275 -2.848) 36.661 10.611 ( -9.765 -5.638 -1.000) 11.320 11.388 ( -9.200 -5.311 0.790) 10.652 11.834 ( 0.122 0.071 0.609) 0.625 14.289 ( 13.224 7.635 4.700) 15.976 16.237 ( -8.752 -5.053 -9.607) 13.944 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.657 ( 16.720 9.653 11.471) 22.457 2.178 ( 19.852 11.462 13.292) 26.499 3.325 ( 7.866 4.541 -3.035) 9.577 3.339 ( 12.808 7.395 -18.711) 23.850 4.682 ( 30.085 17.369 17.147) 38.740 5.350 ( -5.175 -2.988 -3.308) 6.830 6.163 ( 7.432 4.291 -0.322) 8.588 6.760 ( -1.170 -0.675 4.374) 4.578 7.720 ( -3.673 -2.120 12.711) 13.400 9.281 ( -22.861 -13.199 -7.214) 27.366 10.343 ( -13.546 -7.821 -1.475) 15.711 11.151 ( -11.452 -6.612 0.396) 13.230 11.861 ( 2.199 1.270 0.702) 2.634 14.543 ( 9.377 5.414 7.225) 13.017 16.013 ( -10.723 -6.191 -12.446) 17.556 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.003 ( 13.423 7.750 8.383) 17.621 2.603 ( 17.505 10.106 14.683) 24.983 3.513 ( 8.213 4.742 -2.507) 9.809 3.534 ( 4.983 2.877 -20.707) 21.491 5.023 ( -2.870 -1.657 18.259) 18.557 5.544 ( 23.996 13.854 -5.661) 28.281 6.329 ( 7.076 4.085 0.026) 8.170 6.452 ( -21.324 -12.311 14.302) 28.475 7.864 ( 12.175 7.029 5.831) 15.220 8.872 ( -13.301 -7.679 -9.223) 17.915 10.013 ( -14.846 -8.571 -1.384) 17.198 10.881 ( -11.852 -6.843 -0.292) 13.688 11.928 ( 3.481 2.010 0.479) 4.048 14.728 ( 7.110 4.105 10.333) 13.197 15.760 ( -11.179 -6.454 -14.636) 19.515 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.257 ( 8.668 5.004 5.083) 11.225 2.972 ( 14.769 8.527 17.736) 24.605 3.579 ( -0.893 -0.516 -24.656) 24.678 3.678 ( 5.929 3.423 -1.619) 7.035 4.899 ( -5.578 -3.220 11.854) 13.491 5.959 ( -18.524 -10.695 14.195) 25.671 6.071 ( 18.442 10.648 -1.586) 21.354 6.478 ( 5.743 3.316 0.092) 6.632 8.132 ( 9.936 5.737 2.261) 11.694 8.659 ( -5.899 -3.406 -6.609) 9.491 9.697 ( -12.128 -7.002 -0.874) 14.031 10.634 ( -9.294 -5.366 -0.833) 10.764 12.007 ( 3.139 1.812 0.197) 3.630 14.871 ( 5.433 3.137 12.181) 13.701 15.522 ( -9.293 -5.365 -14.878) 18.344 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.391 ( 2.991 1.727 1.698) 3.849 3.263 ( 10.227 5.904 19.887) 23.129 3.501 ( -5.492 -3.171 -23.342) 24.188 3.772 ( 2.124 1.226 -0.554) 2.514 4.806 ( -2.218 -1.281 4.934) 5.560 5.644 ( -7.511 -4.336 5.411) 10.222 6.373 ( 6.940 4.007 -0.160) 8.015 6.575 ( 2.368 1.367 0.029) 2.735 8.287 ( 3.452 1.993 0.139) 3.989 8.580 ( -1.477 -0.853 -1.817) 2.492 9.497 ( -4.817 -2.781 -0.278) 5.569 10.482 ( -3.564 -2.058 -0.499) 4.145 12.059 ( 1.256 0.725 0.040) 1.451 14.968 ( 2.653 1.532 7.435) 8.041 15.361 ( -4.202 -2.426 -8.335) 9.645 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( 8.942 15.489 0.000) 17.885 1.143 ( 15.607 27.032 0.000) 31.214 1.825 ( 24.803 42.960 0.000) 49.606 3.234 ( 3.990 6.911 0.000) 7.980 3.284 ( 4.215 7.300 0.000) 8.430 5.676 ( -2.678 -4.638 0.000) 5.356 5.809 ( 3.368 5.833 0.000) 6.735 6.115 ( 7.592 13.150 0.000) 15.184 8.391 ( -6.543 -11.333 0.000) 13.086 10.811 ( -4.312 -7.469 0.000) 8.625 10.910 ( -18.665 -32.330 0.000) 37.331 11.595 ( -3.137 -5.434 0.000) 6.274 11.855 ( -0.840 -1.455 0.000) 1.680 13.820 ( 11.564 20.029 0.000) 23.127 16.439 ( -3.202 -5.546 0.000) 6.403 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( 20.905 8.169 9.198) 24.256 1.633 ( 12.451 24.948 7.219) 28.802 2.626 ( 25.290 25.931 -9.912) 37.553 3.295 ( -5.183 17.731 -7.757) 20.035 3.642 ( 26.137 5.876 13.851) 30.158 5.559 ( -4.928 -5.682 -0.000) 7.521 5.948 ( 5.133 7.003 -0.353) 8.690 6.435 ( 12.053 16.032 -0.984) 20.082 8.107 ( -11.542 -14.188 4.695) 18.883 10.160 ( -25.246 -30.424 -0.885) 39.545 10.704 ( -6.591 -5.274 -0.402) 8.451 11.453 ( -5.994 -7.489 0.414) 9.601 11.834 ( -0.215 -0.517 0.282) 0.627 14.184 ( 10.872 13.578 2.260) 17.541 16.297 ( -5.828 -7.503 -4.650) 10.578 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.380 ( 21.464 6.031 10.680) 24.721 2.069 ( 12.605 20.108 9.222) 25.461 3.128 ( 14.269 9.394 -8.359) 19.019 3.439 ( -0.298 19.902 -11.219) 22.848 4.273 ( 34.039 13.772 14.857) 39.611 5.406 ( -5.794 -5.566 -0.832) 8.077 6.109 ( 5.446 6.878 0.068) 8.773 6.780 ( 7.068 14.595 0.042) 16.216 7.758 ( -9.894 -14.142 10.275) 20.086 9.490 ( -21.455 -22.381 -4.013) 31.262 10.492 ( -11.397 -6.599 -1.007) 13.208 11.245 ( -8.681 -9.061 0.345) 12.553 11.847 ( 1.327 1.449 0.561) 2.043 14.454 ( 8.378 8.279 4.700) 12.681 16.096 ( -7.975 -9.060 -8.592) 14.816 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.776 ( 18.541 4.248 9.602) 21.307 2.463 ( 13.370 15.036 10.392) 22.646 3.386 ( 8.618 5.977 -6.102) 12.133 3.630 ( 0.168 17.072 -14.024) 22.094 4.912 ( 19.914 4.858 20.591) 29.054 5.332 ( 6.967 2.850 -7.884) 10.900 6.257 ( 4.758 4.145 1.532) 6.493 6.761 ( -19.150 0.726 8.562) 20.989 7.687 ( 11.832 -1.021 6.034) 13.321 9.013 ( -14.114 -12.590 -6.989) 20.163 10.195 ( -14.817 -7.209 -1.274) 16.527 10.987 ( -10.224 -9.884 -0.125) 14.221 11.907 ( 2.621 3.576 0.509) 4.462 14.646 ( 6.995 4.579 7.815) 11.444 15.854 ( -9.217 -9.782 -11.808) 17.890 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.084 ( 14.032 1.338 7.089) 15.778 2.822 ( 13.714 10.869 12.390) 21.441 3.542 ( 3.520 3.255 -9.553) 10.689 3.773 ( -1.978 15.643 -13.156) 20.535 4.945 ( -3.695 -4.976 14.487) 15.757 5.766 ( 24.670 7.807 -1.417) 25.914 6.203 ( -16.292 -7.889 13.198) 22.402 6.494 ( -3.882 6.909 0.150) 7.926 7.957 ( 14.891 2.330 1.410) 15.138 8.751 ( -7.917 -3.246 -5.990) 10.445 9.869 ( -14.814 -6.079 -1.058) 16.048 10.719 ( -9.302 -9.506 -0.754) 13.321 11.995 ( 2.453 4.886 0.243) 5.473 14.793 ( 6.415 2.275 10.685) 12.669 15.603 ( -8.662 -9.320 -13.704) 18.700 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.276 ( 8.908 -2.402 3.715) 9.946 3.141 ( 12.569 7.890 15.496) 21.456 3.548 ( -4.072 -1.015 -16.591) 17.114 3.874 ( -3.551 13.976 -6.641) 15.875 4.842 ( -3.339 -2.042 8.996) 9.810 5.821 ( -16.114 -2.209 10.470) 19.343 6.169 ( 16.154 -0.831 -0.478) 16.182 6.574 ( 2.515 4.939 -1.029) 5.637 8.178 ( 9.546 -0.938 -0.683) 9.616 8.652 ( -4.720 3.354 -2.140) 6.173 9.604 ( -10.232 -2.572 -0.571) 10.565 10.508 ( -4.928 -7.411 -0.873) 8.943 12.073 ( 0.643 4.849 0.047) 4.892 14.910 ( 5.275 0.808 10.596) 11.864 15.393 ( -5.464 -7.557 -12.155) 15.320 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.340 ( 3.454 -5.983 -0.000) 6.909 3.397 ( -2.907 5.034 -0.000) 5.813 3.397 ( 2.443 -4.232 0.000) 4.886 3.915 ( -6.722 11.642 0.000) 13.443 4.803 ( -0.522 0.905 -0.000) 1.045 5.665 ( -3.779 6.545 0.000) 7.558 6.303 ( 5.349 -9.265 -0.000) 10.698 6.627 ( -1.232 2.134 -0.000) 2.464 8.256 ( 2.824 -4.891 0.000) 5.648 8.631 ( -3.425 5.932 -0.000) 6.850 9.499 ( -1.595 2.762 -0.000) 3.190 10.426 ( 2.098 -3.633 0.000) 4.195 12.104 ( -2.094 3.626 0.000) 4.187 14.967 ( 0.938 -1.624 -0.000) 1.876 15.300 ( 2.041 -3.536 0.000) 4.083 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.197 ( 9.481 16.422 0.000) 18.963 2.071 ( 11.320 19.607 0.000) 22.640 3.048 ( 9.802 16.977 0.000) 19.604 3.644 ( 6.281 10.880 0.000) 12.563 3.937 ( 16.843 29.173 0.000) 33.686 5.429 ( -4.105 -7.110 0.000) 8.209 6.099 ( 4.532 7.849 0.000) 9.063 6.794 ( 11.228 19.447 0.000) 22.456 7.773 ( -11.068 -19.170 0.000) 22.136 9.563 ( -16.403 -28.410 0.000) 32.805 10.564 ( -5.297 -9.174 0.000) 10.594 11.273 ( -6.174 -10.693 0.000) 12.347 11.842 ( 0.893 1.547 0.000) 1.787 14.425 ( 5.996 10.385 0.000) 11.992 16.117 ( -6.089 -10.546 0.000) 12.177 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.542 ( 14.457 10.103 4.888) 18.302 2.421 ( 9.821 15.482 3.592) 18.683 3.331 ( 7.858 11.026 -2.288) 13.731 3.826 ( -0.067 18.253 -9.016) 20.358 4.572 ( 25.405 15.723 10.477) 31.660 5.308 ( -1.970 -3.189 -1.846) 4.178 6.239 ( 3.515 5.681 0.891) 6.740 7.081 ( -8.471 13.509 2.469) 16.135 7.454 ( 4.922 -14.888 2.728) 15.916 9.093 ( -11.878 -16.399 -2.434) 20.395 10.339 ( -10.281 -9.121 -0.502) 13.753 11.036 ( -8.274 -12.030 -0.103) 14.601 11.900 ( 2.650 4.137 0.234) 4.919 14.594 ( 4.845 5.724 3.048) 8.095 15.889 ( -7.581 -11.729 -4.682) 14.729 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.860 ( 13.796 4.439 6.206) 15.765 2.724 ( 10.457 11.267 5.470) 16.316 3.535 ( 4.417 8.206 -3.373) 9.911 3.997 ( -2.418 19.707 -13.114) 23.795 4.896 ( 4.538 -4.285 15.791) 16.980 5.464 ( 17.747 8.710 -3.690) 20.111 6.306 ( -1.544 1.219 5.764) 6.091 6.758 ( -20.640 -2.412 4.203) 21.202 7.688 ( 17.735 1.499 -1.263) 17.843 8.843 ( -6.255 -3.546 -2.903) 7.754 10.050 ( -13.188 -7.793 -0.687) 15.334 10.765 ( -8.842 -12.601 -0.613) 15.406 12.006 ( 3.181 6.398 0.152) 7.147 14.715 ( 4.933 2.519 6.442) 8.495 15.637 ( -7.838 -11.857 -8.424) 16.522 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.086 ( 10.306 -0.581 4.848) 11.404 3.005 ( 11.547 7.634 7.286) 15.642 3.618 ( -2.023 3.271 -6.395) 7.463 4.121 ( -5.347 18.924 -11.891) 22.981 4.860 ( -1.071 -3.019 12.098) 12.515 5.851 ( 17.920 0.968 0.945) 17.971 6.121 ( -16.981 -0.314 11.430) 20.472 6.586 ( -0.540 1.911 -4.026) 4.490 7.962 ( 13.465 -1.379 -2.101) 13.697 8.780 ( -3.892 6.255 -0.816) 7.412 9.766 ( -11.904 -4.637 -0.544) 12.787 10.507 ( -6.331 -11.988 -1.054) 13.598 12.118 ( 1.580 7.357 -0.031) 7.525 14.819 ( 5.509 0.617 8.747) 10.355 15.402 ( -6.233 -10.778 -10.168) 16.075 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.199 ( 5.899 -4.585 1.796) 7.684 3.256 ( 10.242 3.480 7.482) 13.152 3.537 ( -7.399 -0.395 -7.682) 10.673 4.187 ( -7.791 16.974 -4.372) 19.182 4.830 ( -1.193 0.827 4.737) 4.954 5.884 ( -12.141 8.325 5.599) 15.750 6.065 ( 10.709 -8.886 -0.458) 13.923 6.632 ( 2.099 0.740 -1.636) 2.762 8.109 ( 7.648 -5.661 -1.128) 9.582 8.794 ( -5.169 10.630 0.288) 11.824 9.585 ( -5.932 0.265 -0.216) 5.942 10.341 ( 0.110 -9.447 -0.602) 9.466 12.190 ( -1.584 6.660 -0.049) 6.845 14.908 ( 4.225 -0.851 6.046) 7.425 15.234 ( -1.444 -8.232 -6.542) 10.614 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.755 ( 6.285 10.886 0.000) 12.570 2.690 ( 7.050 12.210 0.000) 14.099 3.539 ( 5.396 9.347 0.000) 10.793 4.150 ( 8.344 14.452 0.000) 16.687 4.791 ( 2.513 4.353 0.000) 5.027 5.362 ( 5.761 9.977 0.000) 11.521 6.322 ( 1.604 2.778 0.000) 3.208 6.984 ( -10.851 -18.794 0.000) 21.701 7.487 ( 8.028 13.905 0.000) 16.056 8.881 ( -2.826 -4.894 0.000) 5.651 10.130 ( -6.898 -11.947 0.000) 13.796 10.777 ( -8.111 -14.048 0.000) 16.221 12.010 ( 3.897 6.750 0.000) 7.794 14.685 ( 2.163 3.746 0.000) 4.326 15.644 ( -7.353 -12.737 0.000) 14.707 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.949 ( 7.099 4.388 2.392) 8.682 2.917 ( 7.818 8.813 2.046) 11.957 3.666 ( 0.774 3.942 -1.617) 4.331 4.380 ( -0.844 18.342 -9.424) 20.639 4.810 ( 2.339 -3.305 9.890) 10.687 5.616 ( 11.378 5.719 -0.578) 12.748 6.335 ( -4.779 2.500 7.110) 8.924 6.645 ( -8.949 -8.152 -3.337) 12.557 7.746 ( 10.800 3.811 -1.410) 11.539 8.879 ( 0.437 6.526 -0.119) 6.542 9.886 ( -9.013 -8.607 -0.151) 12.463 10.495 ( -7.857 -14.597 -0.563) 16.586 12.152 ( 3.609 8.044 -0.045) 8.817 14.754 ( 3.085 1.646 3.384) 4.866 15.399 ( -6.748 -12.021 -3.937) 14.336 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.074 ( 5.218 -0.550 2.068) 5.639 3.135 ( 8.864 5.963 3.328) 11.189 3.631 ( -5.068 -2.347 -3.398) 6.537 4.487 ( -6.489 17.337 -8.019) 20.174 4.840 ( 1.721 0.934 8.387) 8.613 5.802 ( 10.008 -5.568 -0.207) 11.455 6.197 ( -13.267 7.630 8.495) 17.505 6.580 ( 3.268 -1.933 -5.294) 6.515 7.915 ( 8.542 -3.320 -1.244) 9.249 8.980 ( -1.490 13.308 0.559) 13.403 9.682 ( -6.856 -3.836 -0.064) 7.857 10.247 ( -3.375 -14.341 -0.869) 14.759 12.271 ( 0.807 7.674 -0.108) 7.717 14.827 ( 4.244 0.424 5.176) 6.707 15.191 ( -4.225 -10.183 -5.573) 12.353 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.115 ( 2.058 -3.565 -0.000) 4.116 3.279 ( 0.440 -0.761 -0.000) 0.879 3.532 ( 0.029 -0.050 0.000) 0.058 4.516 ( -9.088 15.740 0.000) 18.175 4.861 ( -1.036 1.795 -0.000) 2.073 5.858 ( 6.391 -11.070 -0.000) 12.783 6.116 ( -8.029 13.907 0.000) 16.058 6.610 ( 1.578 -2.734 -0.000) 3.157 7.971 ( 4.478 -7.757 -0.000) 8.957 9.042 ( -7.837 13.574 -0.000) 15.674 9.601 ( -0.630 1.090 -0.000) 1.259 10.139 ( 6.247 -10.820 0.000) 12.494 12.318 ( -3.338 5.781 0.000) 6.676 14.880 ( 1.064 -1.843 0.000) 2.128 15.089 ( 3.395 -5.880 -0.000) 6.790 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.024 ( 1.786 3.094 0.000) 3.573 3.087 ( 4.969 8.606 0.000) 9.938 3.663 ( -2.431 -4.211 0.000) 4.862 4.677 ( 5.966 10.333 0.000) 11.932 4.795 ( 1.349 2.337 0.000) 2.699 5.675 ( 0.427 0.739 0.000) 0.853 6.406 ( 1.760 3.049 0.000) 3.520 6.498 ( -2.582 -4.472 0.000) 5.163 7.812 ( 1.428 2.474 0.000) 2.857 9.065 ( 6.596 11.425 0.000) 13.193 9.725 ( -4.204 -7.282 0.000) 8.409 10.200 ( -8.603 -14.900 0.000) 17.205 12.303 ( 3.929 6.805 0.000) 7.858 14.790 ( 1.324 2.293 0.000) 2.647 15.177 ( -5.846 -10.126 0.000) 11.692 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.066 ( 1.385 -0.272 0.330) 1.449 3.254 ( 4.904 6.342 0.899) 8.067 3.534 ( -4.124 -6.800 -0.946) 8.009 4.773 ( -4.418 10.915 -3.492) 12.282 4.877 ( 2.331 2.096 3.668) 4.825 5.677 ( 3.324 -5.794 -0.237) 6.684 6.374 ( -7.621 8.708 3.568) 12.110 6.531 ( 4.760 -2.520 -3.022) 6.175 7.840 ( 2.775 -3.734 -0.183) 4.655 9.279 ( -0.172 16.479 0.200) 16.481 9.619 ( -2.068 -2.345 0.114) 3.129 9.945 ( -1.061 -16.249 -0.343) 16.287 12.400 ( 0.221 4.928 -0.029) 4.933 14.845 ( 2.380 1.625 1.578) 3.286 15.014 ( -2.298 -7.514 -1.620) 8.023 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.063 ( -0.000 -0.000 0.000) 0.000 3.390 ( -3.687 -6.386 0.000) 7.374 3.390 ( 3.687 6.386 0.000) 7.374 4.893 ( -0.705 -1.221 0.000) 1.409 4.893 ( 0.705 1.221 0.000) 1.409 5.614 ( -0.000 -0.000 0.000) 0.000 6.487 ( -1.331 -2.305 0.000) 2.662 6.487 ( 1.331 2.305 0.000) 2.662 7.797 ( -0.000 -0.000 0.000) 0.000 9.595 ( -0.000 -0.000 0.000) 0.000 9.613 ( -8.551 -14.811 0.000) 17.102 9.613 ( 8.551 14.811 0.000) 17.102 12.451 ( -0.000 -0.000 0.000) 0.000 14.900 ( -2.062 -3.572 0.000) 4.125 14.900 ( 2.062 3.572 0.000) 4.125 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( 0.000 0.000 29.685) 29.685 0.632 ( 0.000 0.000 29.685) 29.685 0.913 ( -0.000 0.000 43.603) 43.603 3.084 ( 0.000 0.000 -3.714) 3.714 3.084 ( 0.000 -0.000 -3.714) 3.714 5.642 ( 0.000 0.000 -12.024) 12.024 5.692 ( 0.000 0.000 0.428) 0.428 5.692 ( 0.000 -0.000 0.428) 0.428 10.843 ( -0.000 0.000 -4.667) 4.667 10.843 ( 0.000 -0.000 -4.667) 4.667 11.686 ( -0.000 0.000 -1.174) 1.174 11.883 ( 0.000 0.000 3.101) 3.101 11.935 ( 0.000 0.000 3.415) 3.415 11.935 ( 0.000 -0.000 3.415) 3.415 15.291 ( -0.000 -0.000 0.550) 0.550 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( 23.141 13.361 6.362) 27.468 0.925 ( 14.361 8.291 26.755) 31.477 1.380 ( 28.437 16.418 31.037) 45.184 3.048 ( -1.666 -0.962 -4.827) 5.196 3.293 ( 16.026 9.253 -1.381) 18.557 5.568 ( -2.198 -1.269 -10.300) 10.609 5.718 ( 2.963 1.711 -0.276) 3.433 5.834 ( 7.066 4.080 -6.151) 10.218 9.122 ( -53.482 -30.878 26.501) 67.202 10.819 ( -2.328 -1.344 -4.589) 5.319 11.454 ( -23.265 -13.432 1.960) 26.935 11.801 ( -4.992 -2.882 7.674) 9.597 11.921 ( -1.105 -0.638 3.428) 3.657 13.325 ( 42.800 24.711 -12.454) 50.966 15.793 ( 21.705 12.531 -31.949) 40.606 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( 15.254 8.807 22.776) 28.792 1.286 ( 26.520 15.311 -1.999) 30.688 2.079 ( 31.293 18.067 14.687) 39.005 3.028 ( 0.481 0.277 -5.424) 5.453 3.727 ( 21.327 12.313 6.166) 25.386 5.515 ( -3.092 -1.785 -10.407) 11.002 5.821 ( 5.919 3.418 -0.827) 6.885 6.050 ( 12.645 7.301 -10.186) 17.803 8.346 ( -22.780 -13.152 -2.702) 26.442 10.729 ( -5.794 -3.345 -4.590) 8.114 10.798 ( -31.955 -18.449 10.139) 38.266 11.667 ( -7.307 -4.219 7.001) 10.964 11.892 ( -1.175 -0.678 3.431) 3.690 14.008 ( 22.261 12.852 3.438) 25.933 16.014 ( 0.582 0.336 -25.166) 25.175 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( 14.888 8.595 18.486) 25.244 1.845 ( 22.540 13.014 -0.770) 26.039 2.721 ( 23.510 13.574 3.519) 27.375 3.086 ( 4.709 2.719 -5.553) 7.772 4.264 ( 26.101 15.070 8.653) 31.357 5.423 ( -4.800 -2.771 -6.559) 8.587 5.977 ( 7.590 4.382 -0.806) 8.801 6.397 ( 16.675 9.627 -12.748) 23.092 7.919 ( -15.740 -9.088 -14.098) 23.002 10.060 ( -31.915 -18.426 15.145) 39.843 10.550 ( -9.907 -5.720 -4.463) 12.279 11.463 ( -10.649 -6.148 5.040) 13.289 11.877 ( -0.010 -0.006 3.183) 3.183 14.428 ( 15.350 8.862 8.035) 19.461 15.920 ( -7.705 -4.448 -18.842) 20.837 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.932 ( 13.118 7.574 13.949) 20.592 2.317 ( 19.032 10.988 -2.221) 22.089 3.119 ( 11.696 6.753 -0.275) 13.508 3.237 ( 8.218 4.744 -5.226) 10.833 4.893 ( 26.633 15.377 0.147) 30.754 5.320 ( -2.530 -1.461 3.203) 4.335 6.157 ( 8.020 4.630 -0.212) 9.263 6.711 ( 7.482 4.320 -9.983) 13.203 7.649 ( -6.069 -3.504 -15.616) 17.116 9.390 ( -25.823 -14.909 15.246) 33.490 10.284 ( -13.139 -7.586 -3.816) 15.645 11.189 ( -13.204 -7.623 2.666) 15.478 11.896 ( 1.627 0.939 2.411) 3.056 14.729 ( 11.441 6.606 10.067) 16.610 15.699 ( -11.096 -6.406 -16.371) 20.789 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.196 ( 9.827 5.674 9.452) 14.768 2.712 ( 15.482 8.939 -8.307) 19.713 3.288 ( 4.297 2.481 1.143) 5.091 3.438 ( 8.951 5.168 -4.505) 11.275 5.090 ( -5.057 -2.919 -10.232) 11.781 5.645 ( 25.751 14.867 13.523) 32.665 6.335 ( 7.472 4.314 0.532) 8.644 6.618 ( -14.198 -8.197 0.153) 16.395 7.698 ( 7.914 4.569 -16.577) 18.930 8.939 ( -12.881 -7.437 11.951) 19.080 9.971 ( -13.894 -8.022 -2.494) 16.236 10.876 ( -13.848 -7.995 -0.085) 15.991 11.947 ( 2.704 1.561 1.203) 3.346 14.949 ( 7.331 4.233 9.095) 12.425 15.446 ( -10.020 -5.785 -13.269) 17.605 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.370 ( 5.286 3.052 5.386) 8.140 2.980 ( 6.301 3.638 -21.729) 22.914 3.388 ( 6.725 3.883 10.735) 13.249 3.623 ( 6.893 3.980 -3.525) 8.705 4.938 ( -7.585 -4.379 -7.104) 11.277 6.134 ( 2.933 1.694 6.941) 7.723 6.238 ( -4.094 -2.364 11.124) 12.087 6.489 ( 5.793 3.344 0.918) 6.752 7.866 ( 5.459 3.152 -18.198) 19.258 8.810 ( 0.487 0.281 12.100) 12.113 9.679 ( -11.029 -6.367 -0.785) 12.759 10.584 ( -11.071 -6.392 -3.358) 13.218 12.009 ( 2.533 1.463 -0.001) 2.925 14.993 ( -4.547 -2.625 -6.595) 8.430 15.336 ( 1.964 1.134 3.572) 4.231 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.431 ( -0.037 -0.022 2.027) 2.027 2.980 ( -4.734 -2.733 -24.387) 24.992 3.630 ( 13.117 7.573 12.485) 19.629 3.739 ( 3.119 1.801 -2.475) 4.370 4.755 ( -8.384 -4.841 -8.932) 13.172 5.778 ( -14.547 -8.399 7.807) 18.523 6.479 ( 6.656 3.843 9.168) 11.963 6.585 ( 2.300 1.328 0.909) 2.807 7.945 ( 1.798 1.038 -19.457) 19.567 8.878 ( 3.874 2.236 17.081) 17.657 9.500 ( -4.087 -2.359 0.602) 4.757 10.405 ( -3.983 -2.300 -6.450) 7.922 12.052 ( 1.020 0.589 -0.734) 1.387 14.841 ( -6.841 -3.950 -13.858) 15.951 15.454 ( 6.655 3.842 11.779) 14.064 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.366 ( -5.629 -3.250 -0.532) 6.521 2.819 ( -8.923 -5.152 -21.501) 23.842 3.761 ( -1.210 -0.699 -1.536) 2.077 3.925 ( 11.620 6.709 14.666) 19.878 4.569 ( -7.317 -4.225 -15.870) 17.979 5.575 ( -2.469 -1.425 0.058) 2.851 6.479 ( -6.629 -3.827 8.735) 11.615 6.584 ( -2.412 -1.392 0.856) 2.913 7.942 ( -2.501 -1.444 -20.325) 20.529 8.954 ( 2.996 1.730 21.788) 22.061 9.511 ( 5.020 2.898 0.997) 5.881 10.415 ( 4.641 2.680 -7.062) 8.865 12.050 ( -1.176 -0.679 -0.792) 1.573 14.711 ( -4.523 -2.611 -13.300) 14.288 15.617 ( 7.665 4.425 12.498) 15.314 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.177 ( -10.884 -6.284 -2.263) 12.770 2.582 ( -11.896 -6.868 -18.403) 22.964 3.687 ( -5.128 -2.961 -0.746) 5.968 4.069 ( -1.050 -0.606 20.335) 20.371 4.490 ( 1.945 1.123 -25.359) 25.458 5.681 ( 11.493 6.635 -11.066) 17.279 6.196 ( -17.365 -10.026 8.985) 21.973 6.485 ( -5.855 -3.380 0.761) 6.803 7.809 ( -9.572 -5.527 -21.070) 23.793 9.047 ( 5.991 3.459 23.476) 24.474 9.712 ( 12.013 6.936 0.458) 13.879 10.594 ( 10.491 6.057 -5.059) 13.128 12.002 ( -2.905 -1.677 -0.280) 3.366 14.627 ( -3.170 -1.830 -10.361) 10.988 15.803 ( 8.592 4.960 11.100) 14.888 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.879 ( -15.103 -8.720 -3.059) 17.706 2.276 ( -15.000 -8.661 -14.877) 22.833 3.538 ( -7.606 -4.391 -0.078) 8.783 3.928 ( -9.056 -5.228 10.887) 15.095 4.567 ( 0.744 0.430 -19.095) 19.115 5.710 ( -20.015 -11.556 8.473) 24.616 6.102 ( 21.195 12.237 -17.619) 30.156 6.334 ( -7.132 -4.118 0.479) 8.250 7.514 ( -15.548 -8.977 -22.729) 28.964 9.253 ( 12.392 7.154 23.261) 27.310 10.022 ( 14.448 8.342 -0.566) 16.693 10.866 ( 12.850 7.419 -2.406) 15.032 11.929 ( -3.168 -1.829 0.571) 3.702 14.553 ( -3.670 -2.119 -6.261) 7.560 16.000 ( 8.464 4.887 7.878) 12.553 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.502 ( -17.616 -10.170 -2.588) 20.505 1.900 ( -17.949 -10.363 -11.093) 23.508 3.360 ( -7.638 -4.410 0.348) 8.827 3.700 ( -10.828 -6.251 7.854) 14.765 4.331 ( -23.685 -13.675 -9.676) 29.010 5.393 ( -4.723 -2.727 0.726) 5.502 6.169 ( -7.247 -4.184 0.257) 8.372 6.589 ( 14.202 8.200 -10.979) 19.735 7.201 ( -5.427 -3.133 -31.814) 32.425 9.618 ( 19.731 11.392 21.677) 31.448 10.338 ( 12.763 7.369 -1.869) 14.856 11.160 ( 12.604 7.277 0.315) 14.557 11.871 ( -1.741 -1.005 1.569) 2.550 14.443 ( -6.400 -3.695 -2.378) 7.763 16.174 ( 6.457 3.728 2.682) 7.924 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( -17.775 -10.263 0.090) 20.525 1.464 ( -20.131 -11.623 -6.332) 24.093 3.210 ( -5.200 -3.002 0.232) 6.009 3.407 ( -19.550 -11.287 23.801) 32.804 3.624 ( -30.477 -17.596 -16.134) 38.714 5.413 ( 3.710 2.142 -8.442) 9.467 6.008 ( -6.894 -3.981 0.359) 7.969 6.469 ( -15.772 -9.106 -7.741) 19.789 7.537 ( 26.065 15.049 -27.379) 40.687 10.151 ( 26.934 15.550 17.756) 35.812 10.586 ( 8.794 5.077 -3.248) 10.662 11.427 ( 10.661 6.155 3.210) 12.722 11.856 ( 0.440 0.254 2.524) 2.574 14.242 ( -11.749 -6.783 -0.011) 13.567 16.277 ( 2.190 1.264 -5.259) 5.835 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( -14.084 -8.132 7.763) 18.021 1.004 ( -19.502 -11.259 2.625) 22.671 2.585 ( -42.711 -24.659 22.969) 54.405 3.129 ( -2.062 -1.190 -0.667) 2.472 3.269 ( -9.086 -5.246 -7.199) 12.724 5.498 ( 3.199 1.847 -12.411) 12.949 5.860 ( -5.934 -3.426 0.664) 6.884 6.115 ( -14.031 -8.101 -8.103) 18.114 8.176 ( 30.365 17.531 -7.267) 35.807 10.739 ( 4.873 2.813 -4.260) 7.057 10.820 ( 30.775 17.768 11.016) 37.204 11.639 ( 7.897 4.560 6.194) 11.024 11.883 ( 1.681 0.970 3.153) 3.702 13.888 ( -19.853 -11.462 -0.836) 22.940 16.240 ( -6.673 -3.853 -18.183) 19.748 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( -2.118 -1.223 23.271) 23.399 0.655 ( -8.106 -4.680 22.695) 24.549 1.612 ( -41.438 -23.924 28.718) 55.805 3.103 ( -0.615 -0.355 -2.172) 2.285 3.125 ( -3.642 -2.103 -3.141) 5.249 5.556 ( 2.525 1.458 -11.513) 11.876 5.746 ( -3.900 -2.252 0.784) 4.571 5.851 ( -9.330 -5.387 -6.729) 12.702 9.081 ( 57.343 33.107 26.334) 71.258 10.817 ( 2.161 1.248 -4.666) 5.291 11.466 ( 22.772 13.148 1.750) 26.353 11.794 ( 6.364 3.674 8.328) 11.106 11.920 ( 1.278 0.738 3.383) 3.691 13.267 ( -39.400 -22.747 -12.702) 47.235 15.874 ( -28.142 -16.248 -31.708) 45.402 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.886 ( 24.909 -0.235 24.570) 34.988 1.024 ( 23.986 20.089 -3.177) 31.448 2.117 ( 4.999 44.610 20.898) 49.515 3.099 ( -3.007 6.665 -7.204) 10.265 3.392 ( 22.797 2.669 4.428) 23.376 5.522 ( -1.057 -3.137 -12.149) 12.592 5.811 ( 1.949 6.389 0.229) 6.684 6.008 ( 4.893 13.426 -8.586) 16.671 8.432 ( -12.537 -32.892 1.937) 35.254 10.764 ( -2.902 -4.544 -4.346) 6.925 11.002 ( -18.004 -29.774 8.275) 35.765 11.695 ( -3.123 -7.565 7.260) 10.941 11.893 ( -0.671 -1.689 3.293) 3.761 13.814 ( 18.052 21.948 -0.882) 28.432 16.094 ( -2.748 11.770 -25.054) 27.817 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( 23.422 1.857 22.459) 32.503 1.625 ( 22.431 16.987 -6.055) 28.781 2.638 ( 10.716 31.318 8.854) 34.265 3.136 ( -2.168 10.687 -7.837) 13.429 3.895 ( 29.438 7.549 10.225) 32.065 5.448 ( -2.996 -4.776 -9.550) 11.090 5.940 ( 4.697 7.665 -0.412) 8.999 6.294 ( 10.677 16.832 -11.746) 23.136 7.983 ( -9.622 -22.416 -13.499) 27.880 10.321 ( -24.487 -27.712 14.005) 39.544 10.652 ( -7.332 -5.042 -4.113) 9.803 11.530 ( -6.487 -9.328 5.435) 12.595 11.873 ( 0.071 -0.821 3.200) 3.305 14.264 ( 15.266 12.173 4.943) 20.141 16.044 ( -9.007 1.011 -17.397) 19.617 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.706 ( 19.790 3.885 18.859) 27.611 2.115 ( 18.074 13.052 -4.791) 22.803 3.051 ( 9.138 16.937 1.754) 19.325 3.245 ( 1.146 13.103 -8.051) 15.421 4.531 ( 31.892 13.828 9.015) 35.911 5.334 ( -3.809 -5.934 -5.164) 8.740 6.108 ( 5.685 7.878 -0.169) 9.716 6.657 ( 10.138 16.053 -12.445) 22.701 7.649 ( -5.502 -17.439 -16.576) 24.681 9.645 ( -24.426 -22.129 16.244) 36.745 10.435 ( -11.627 -6.158 -4.102) 13.782 11.292 ( -9.647 -10.841 3.234) 14.868 11.885 ( 1.186 1.079 2.835) 3.257 14.590 ( 12.264 6.954 7.803) 16.114 15.844 ( -12.019 -3.825 -14.408) 19.149 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.041 ( 14.345 4.196 14.535) 20.848 2.517 ( 16.649 9.033 -5.986) 19.865 3.283 ( 3.077 9.211 -2.548) 10.040 3.423 ( 4.057 13.565 -5.672) 15.252 5.121 ( 5.152 5.201 -12.153) 14.188 5.300 ( 21.294 2.872 16.075) 26.835 6.278 ( 5.714 6.440 0.618) 8.632 6.793 ( -9.213 2.580 -7.010) 11.860 7.554 ( 9.400 -4.313 -14.726) 17.995 9.103 ( -17.208 -12.967 13.301) 25.321 10.145 ( -14.352 -6.658 -3.277) 16.157 10.996 ( -11.603 -11.619 0.775) 16.439 11.934 ( 1.984 3.150 1.934) 4.195 14.830 ( 10.113 3.157 8.979) 13.888 15.582 ( -12.401 -5.593 -12.929) 18.768 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.270 ( 8.850 1.783 9.678) 13.235 2.861 ( 13.974 6.441 -11.079) 18.961 3.363 ( -0.476 4.875 -2.463) 5.483 3.632 ( 3.921 13.835 -2.703) 14.632 5.021 ( -6.696 -3.904 -6.505) 10.119 5.857 ( 25.972 6.504 9.318) 28.349 6.409 ( -1.543 0.484 5.759) 5.981 6.499 ( -13.639 -1.887 -0.485) 13.777 7.759 ( 10.991 2.503 -14.773) 18.582 8.838 ( -4.970 -2.301 9.835) 11.257 9.838 ( -13.801 -5.553 -1.845) 14.990 10.686 ( -10.909 -11.100 -2.097) 15.704 12.006 ( 1.721 4.560 0.745) 4.931 14.977 ( 4.317 -1.444 3.343) 5.648 15.356 ( -6.366 -3.468 -5.974) 9.394 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.378 ( 4.015 -2.054 5.419) 7.050 3.053 ( 0.063 3.943 -21.667) 22.023 3.441 ( 8.186 1.874 5.691) 10.144 3.815 ( 1.253 14.147 -0.541) 14.213 4.856 ( -8.111 -3.717 -6.835) 11.240 6.015 ( -18.559 -4.942 7.457) 20.602 6.263 ( 13.873 -2.806 8.391) 16.454 6.584 ( 4.802 5.360 2.304) 7.556 7.918 ( 4.617 2.692 -16.130) 16.992 8.839 ( 2.592 2.484 12.211) 12.728 9.596 ( -9.147 -2.197 -0.238) 9.410 10.437 ( -5.908 -8.428 -5.352) 11.601 12.071 ( 0.163 4.807 -0.207) 4.814 14.910 ( -5.859 -4.988 -11.052) 13.467 15.355 ( 6.151 -0.064 9.229) 11.091 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.368 ( -0.784 -5.596 2.368) 6.127 2.971 ( -10.061 0.834 -21.251) 23.527 3.631 ( 10.342 -1.462 3.253) 10.940 3.970 ( 0.771 15.571 4.386) 16.195 4.674 ( -8.969 -3.257 -11.041) 14.593 5.710 ( -12.772 1.591 4.909) 13.776 6.365 ( 5.716 -11.044 4.569) 13.248 6.676 ( -0.894 4.138 4.933) 6.501 7.974 ( -0.644 1.454 -17.697) 17.768 8.909 ( 2.774 0.997 17.408) 17.656 9.509 ( -0.995 2.948 0.876) 3.233 10.348 ( 2.759 -3.502 -7.372) 8.615 12.098 ( -2.273 3.902 -0.559) 4.550 14.765 ( -5.283 -3.572 -13.080) 14.552 15.491 ( 9.170 -0.195 12.175) 15.243 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.242 ( -5.972 -8.046 0.611) 10.038 2.768 ( -13.178 -1.072 -18.732) 22.928 3.703 ( 0.620 -2.678 0.013) 2.749 4.143 ( 0.051 12.828 14.903) 19.664 4.510 ( -5.207 -1.790 -21.152) 21.856 5.645 ( 0.134 7.743 -4.881) 9.154 6.243 ( -4.765 -15.339 4.918) 16.799 6.630 ( -7.647 2.925 4.695) 9.438 7.910 ( -6.754 -2.389 -18.851) 20.166 8.963 ( 4.309 -0.519 20.496) 20.951 9.619 ( 7.384 7.379 0.809) 10.470 10.454 ( 10.233 1.317 -6.311) 12.095 12.069 ( -4.532 2.331 -0.296) 5.105 14.665 ( -3.445 -1.960 -11.174) 11.856 15.659 ( 10.691 -0.230 11.557) 15.746 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.009 ( -11.237 -9.124 0.235) 14.477 2.506 ( -15.979 -1.498 -16.158) 22.774 3.624 ( -6.042 -2.737 0.071) 6.634 4.099 ( -12.109 2.314 9.744) 15.714 4.539 ( 4.075 4.018 -17.988) 18.877 5.793 ( -0.179 -5.591 -4.700) 7.306 5.976 ( -1.347 -0.635 -3.043) 3.388 6.512 ( -9.674 5.256 2.102) 11.209 7.688 ( -13.702 -6.905 -19.744) 25.005 9.082 ( 10.567 0.144 21.476) 23.935 9.879 ( 12.532 9.195 -0.141) 15.544 10.694 ( 13.937 3.999 -3.748) 14.976 11.997 ( -5.400 0.834 0.388) 5.478 14.598 ( -3.136 -0.804 -7.548) 8.213 15.847 ( 11.561 -0.539 9.075) 14.708 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.689 ( -15.698 -8.350 1.722) 17.864 2.193 ( -19.627 -0.281 -13.510) 23.829 3.462 ( -8.889 -3.298 1.143) 9.550 3.875 ( -13.375 -1.545 1.479) 13.545 4.540 ( -10.573 -2.563 -8.994) 14.116 5.455 ( -10.559 -11.826 4.302) 16.427 6.192 ( 3.470 -0.236 -6.100) 7.022 6.535 ( 5.671 19.706 -10.406) 22.995 7.338 ( -16.006 -8.898 -23.082) 29.464 9.342 ( 18.983 1.874 21.425) 28.686 10.193 ( 13.325 8.290 -1.389) 15.754 10.985 ( 14.678 4.618 -1.082) 15.425 11.916 ( -4.246 0.073 1.287) 4.437 14.527 ( -5.133 -0.001 -3.455) 6.187 16.030 ( 10.902 -1.870 4.754) 12.040 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( -18.385 -4.302 6.086) 19.838 1.832 ( -23.864 2.505 -10.961) 26.380 3.265 ( -9.327 -5.911 3.374) 11.546 3.630 ( -12.281 -3.278 -3.443) 13.169 4.056 ( -34.370 -9.633 3.971) 35.915 5.356 ( 3.435 -1.111 -5.380) 6.480 6.104 ( -7.438 -1.820 -0.506) 7.674 6.701 ( -15.251 1.353 -6.491) 16.630 7.268 ( 18.666 9.710 -32.000) 38.297 9.769 ( 27.657 3.904 19.628) 34.138 10.472 ( 10.864 5.502 -2.717) 12.477 11.270 ( 13.460 3.892 1.689) 14.113 11.865 ( -1.597 0.174 2.215) 2.736 14.405 ( -9.997 0.340 -0.161) 10.004 16.168 ( 8.306 -4.244 -1.696) 9.480 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.014 ( -17.978 6.002 14.696) 23.984 1.433 ( -27.820 6.494 -8.041) 29.678 2.918 ( -23.963 -19.403 12.880) 33.415 3.338 ( -14.770 -12.485 -14.980) 24.463 3.496 ( -22.612 15.978 13.329) 30.729 5.441 ( 5.109 0.822 -10.429) 11.642 5.952 ( -7.950 -1.616 -0.026) 8.113 6.338 ( -19.554 -4.554 -9.464) 22.196 7.821 ( 27.596 12.566 -18.694) 35.622 10.350 ( 34.552 4.307 14.888) 37.869 10.667 ( 7.581 2.425 -3.561) 8.720 11.513 ( 11.039 2.589 4.634) 12.249 11.864 ( 0.882 0.417 2.924) 3.083 14.177 ( -17.673 0.840 1.353) 17.744 16.213 ( 2.923 -7.240 -11.294) 13.730 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( 18.890 8.819 18.463) 27.847 1.946 ( 18.112 15.509 -9.598) 25.704 3.132 ( 2.544 17.652 5.502) 18.664 3.441 ( -4.372 18.483 -14.197) 23.712 4.143 ( 29.512 19.127 14.541) 38.056 5.342 ( -3.721 -5.414 -7.877) 10.257 6.095 ( 4.852 7.488 -0.559) 8.940 6.678 ( 9.659 21.094 -11.200) 25.762 7.495 ( -2.350 -26.131 -21.881) 34.163 9.776 ( -18.702 -26.034 17.539) 36.540 10.522 ( -6.075 -8.440 -3.700) 11.038 11.313 ( -6.549 -12.448 2.801) 14.341 11.873 ( 1.274 1.029 2.769) 3.217 14.463 ( 10.474 7.660 3.443) 13.425 16.026 ( -12.354 -2.913 -8.164) 15.092 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.803 ( 17.747 5.949 18.547) 26.350 2.350 ( 14.424 10.981 -8.992) 20.236 3.339 ( 3.451 12.378 0.884) 12.880 3.567 ( -1.876 18.427 -13.135) 22.706 4.836 ( 30.608 15.529 12.459) 36.513 5.217 ( -4.945 -4.365 -6.141) 9.012 6.246 ( 5.156 5.174 -0.411) 7.316 6.978 ( -3.464 12.664 -14.009) 19.200 7.295 ( 10.068 -14.121 -13.265) 21.834 9.248 ( -16.711 -16.878 15.388) 28.300 10.294 ( -10.607 -8.453 -3.546) 14.018 11.048 ( -9.250 -13.597 0.724) 16.461 11.929 ( 2.559 3.627 2.378) 5.035 14.685 ( 9.740 2.579 5.215) 11.345 15.756 ( -13.917 -5.144 -7.377) 16.570 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.108 ( 12.424 2.708 16.065) 20.488 2.679 ( 13.909 7.607 -8.650) 18.060 3.461 ( -1.499 8.277 -6.249) 10.479 3.747 ( 1.235 18.754 -7.910) 20.392 5.081 ( -4.524 -5.081 -1.753) 7.025 5.466 ( 26.474 9.712 6.765) 28.999 6.371 ( 5.382 2.430 0.345) 5.915 6.764 ( -17.085 -5.164 -4.739) 18.466 7.553 ( 15.738 4.662 -9.024) 18.731 8.921 ( -8.264 -4.864 9.045) 13.182 10.011 ( -12.790 -7.244 -2.823) 14.968 10.741 ( -10.276 -14.034 -1.607) 17.468 12.024 ( 2.646 5.978 1.526) 6.714 14.847 ( 8.258 -1.189 5.058) 9.757 15.475 ( -12.025 -5.433 -5.918) 14.462 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.275 ( 6.221 -0.738 11.782) 13.344 2.972 ( 12.282 4.905 -9.653) 16.374 3.464 ( -4.472 4.412 -7.965) 10.144 3.955 ( 1.049 18.384 -4.095) 18.863 4.950 ( -6.389 -2.932 -3.258) 7.748 5.893 ( 18.218 -2.923 2.868) 18.673 6.380 ( -18.551 -0.200 11.546) 21.851 6.520 ( 5.975 1.519 -1.628) 6.376 7.818 ( 10.176 3.289 -8.896) 13.910 8.856 ( -0.544 4.185 5.858) 7.220 9.743 ( -10.997 -4.275 -1.598) 11.906 10.445 ( -7.741 -13.159 -4.392) 15.887 12.124 ( 1.081 7.204 0.586) 7.308 14.913 ( 1.100 -4.212 -2.726) 5.137 15.291 ( -2.272 -3.731 2.552) 5.060 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.315 ( 1.199 -3.530 8.332) 9.128 3.112 ( -2.428 1.572 -16.219) 16.475 3.478 ( 5.373 1.603 -1.544) 5.816 4.137 ( -0.628 17.893 -1.169) 17.942 4.800 ( -8.467 -1.910 -6.919) 11.100 5.964 ( -7.353 -2.644 1.436) 7.944 6.163 ( -0.363 -3.814 9.320) 10.077 6.665 ( 5.706 2.670 4.826) 7.936 7.961 ( 4.148 0.860 -10.264) 11.104 8.915 ( -0.056 5.567 8.591) 10.238 9.582 ( -4.967 0.374 -0.193) 4.985 10.256 ( -0.004 -9.788 -7.129) 12.109 12.190 ( -1.796 6.862 0.057) 7.093 14.819 ( -5.114 -3.763 -10.102) 11.931 15.320 ( 7.851 -3.531 10.451) 13.540 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.253 ( -3.373 -5.108 6.518) 8.942 2.974 ( -11.367 -0.881 -16.490) 20.048 3.619 ( 7.097 0.021 -1.575) 7.270 4.298 ( -0.624 17.365 4.359) 17.915 4.625 ( -9.568 -1.895 -13.232) 16.438 5.820 ( -9.259 7.833 0.605) 12.143 6.116 ( 1.537 -12.285 3.145) 12.774 6.728 ( -0.813 1.536 7.399) 7.600 7.971 ( -2.295 -2.387 -12.101) 12.546 8.939 ( -1.388 2.524 12.050) 12.389 9.592 ( 3.123 4.713 0.418) 5.669 10.271 ( 9.489 -4.109 -7.367) 12.696 12.192 ( -4.997 5.141 0.096) 7.169 14.710 ( -4.133 -1.685 -9.829) 10.795 15.448 ( 11.046 -3.986 10.900) 16.023 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.104 ( -8.184 -4.939 6.376) 11.490 2.750 ( -13.456 -0.701 -15.149) 20.275 3.671 ( -0.793 -0.934 -2.009) 2.353 4.349 ( -12.415 3.698 1.459) 13.036 4.541 ( 2.009 8.620 -10.307) 13.586 5.791 ( -3.955 -0.799 -4.261) 5.868 5.992 ( -1.959 -2.218 -1.390) 3.270 6.692 ( -5.111 3.558 6.592) 9.068 7.829 ( -9.590 -5.911 -13.454) 17.548 8.952 ( 2.870 -0.319 14.384) 14.671 9.767 ( 10.032 6.873 -0.360) 12.166 10.469 ( 14.822 0.204 -5.056) 15.662 12.125 ( -7.128 2.805 0.563) 7.681 14.646 ( -2.847 0.403 -7.079) 7.641 15.611 ( 12.695 -4.435 8.927) 16.141 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.884 ( -13.015 -2.326 8.335) 15.629 2.504 ( -15.683 1.221 -13.654) 20.830 3.583 ( -7.379 -1.664 -0.225) 7.567 4.095 ( -14.842 -4.003 -9.580) 18.113 4.676 ( -1.496 10.568 0.697) 10.696 5.524 ( -12.768 -13.802 1.787) 18.887 6.131 ( 6.719 8.924 -10.667) 15.446 6.683 ( -1.634 11.366 -1.556) 11.588 7.535 ( -16.140 -8.203 -14.616) 23.268 9.062 ( 11.958 -1.961 16.684) 20.620 10.039 ( 13.294 6.226 -1.543) 14.761 10.751 ( 16.400 1.769 -2.452) 16.677 12.018 ( -7.034 0.961 1.289) 7.215 14.611 ( -3.249 2.518 -3.281) 5.259 15.784 ( 13.038 -5.662 5.130) 15.111 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.630 ( -16.646 3.393 12.689) 21.204 2.238 ( -18.778 4.302 -11.901) 22.644 3.401 ( -10.989 -3.077 2.430) 11.668 3.786 ( -13.795 -8.957 -13.593) 21.338 4.560 ( -24.604 7.408 10.035) 27.585 5.287 ( -0.020 -5.428 -3.536) 6.478 6.207 ( -4.102 1.737 -2.535) 5.125 6.937 ( 6.263 19.704 -10.827) 23.339 7.162 ( -11.259 -8.891 -21.265) 25.652 9.334 ( 22.557 -2.526 18.313) 29.165 10.314 ( 12.807 3.050 -2.732) 13.446 11.046 ( 15.870 1.536 0.083) 15.945 11.921 ( -4.688 0.372 2.101) 5.150 14.568 ( -6.272 4.220 0.508) 7.577 15.933 ( 11.752 -7.619 -0.554) 14.016 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.934 ( 12.008 7.067 16.005) 21.220 2.556 ( 10.743 10.124 -11.120) 18.481 3.543 ( 1.438 8.159 -2.239) 8.582 3.943 ( -0.854 19.092 -14.721) 24.124 4.943 ( 14.167 -4.976 9.789) 17.925 5.328 ( 3.091 14.959 -2.253) 15.440 6.278 ( 5.409 -2.705 -4.932) 7.804 6.872 ( -1.995 -11.217 -8.261) 14.073 7.418 ( 8.339 15.841 -7.196) 19.294 9.006 ( -8.546 -7.448 11.696) 16.288 10.097 ( -7.416 -11.344 -2.835) 13.846 10.764 ( -9.135 -15.084 -1.636) 17.711 12.029 ( 3.836 6.334 1.777) 7.615 14.702 ( 7.215 -0.371 1.478) 7.374 15.639 ( -13.632 -6.724 -0.461) 15.207 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.156 ( 8.208 2.415 16.130) 18.258 2.823 ( 10.870 7.167 -9.582) 16.166 3.582 ( -3.714 3.301 -8.313) 9.685 4.134 ( 0.528 19.679 -10.515) 22.319 4.983 ( 0.305 -4.560 3.608) 5.823 5.604 ( 12.659 3.738 -0.236) 13.201 6.372 ( 9.052 -1.599 -3.102) 9.702 6.674 ( -12.858 -2.075 5.834) 14.271 7.686 ( 9.071 7.244 -4.111) 12.316 8.915 ( -0.819 3.920 3.616) 5.395 9.856 ( -8.732 -8.297 -2.532) 12.308 10.450 ( -9.443 -15.340 -3.625) 18.375 12.163 ( 3.224 7.804 1.126) 8.518 14.805 ( 6.231 -2.409 0.993) 6.754 15.361 ( -10.588 -6.225 0.769) 12.306 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.260 ( 3.029 -0.459 14.351) 14.674 3.060 ( 9.051 4.310 -9.029) 13.492 3.502 ( -5.343 -0.942 -9.311) 10.776 4.330 ( -0.206 18.781 -6.438) 19.855 4.911 ( -5.441 -1.074 -1.636) 5.782 5.769 ( 9.970 -8.332 -3.192) 13.379 6.429 ( -16.332 4.580 11.982) 20.768 6.548 ( 10.060 1.579 3.208) 10.676 7.862 ( 6.878 0.560 -3.308) 7.652 9.000 ( 0.504 10.198 0.983) 10.257 9.664 ( -6.016 -3.743 -1.685) 7.283 10.170 ( -4.665 -14.679 -6.041) 16.544 12.276 ( 0.574 7.690 0.553) 7.731 14.842 ( -0.034 -2.313 -3.767) 4.421 15.197 ( -0.406 -5.836 6.052) 8.417 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.261 ( -1.375 -1.662 12.897) 13.076 3.120 ( -5.918 -0.200 -12.497) 13.828 3.490 ( 6.521 -0.544 -5.524) 8.564 4.494 ( -1.400 17.523 -2.218) 17.718 4.776 ( -9.206 -0.720 -7.519) 11.908 5.815 ( 6.733 -10.602 -3.432) 13.020 6.226 ( -14.458 8.236 9.232) 19.029 6.697 ( 5.248 0.752 7.950) 9.555 7.930 ( 2.930 -3.900 -3.864) 6.223 9.064 ( -5.459 9.255 2.177) 10.964 9.595 ( -0.170 0.656 -0.629) 0.925 10.056 ( 6.948 -10.252 -7.712) 14.589 12.322 ( -3.295 5.970 0.400) 6.831 14.775 ( -4.630 -0.474 -6.354) 7.876 15.223 ( 8.816 -5.949 9.020) 13.945 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.190 ( -5.167 -1.066 12.471) 13.541 2.951 ( -11.114 -0.750 -12.697) 16.891 3.615 ( 6.257 -0.827 -5.785) 8.561 4.567 ( -11.218 -0.453 -7.996) 13.783 4.654 ( -1.401 14.039 -1.508) 14.189 5.778 ( 0.700 -10.988 -2.246) 11.237 6.119 ( -8.591 11.421 0.994) 14.326 6.744 ( 0.684 -0.238 10.111) 10.137 7.880 ( -3.202 -5.926 -5.152) 8.480 9.008 ( -7.187 3.871 3.961) 9.073 9.670 ( 6.797 2.883 -1.080) 7.462 10.193 ( 15.437 -3.579 -6.168) 17.005 12.280 ( -6.893 3.322 0.647) 7.679 14.709 ( -3.485 1.763 -4.979) 6.329 15.345 ( 11.841 -6.048 7.867) 15.449 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.072 ( -8.806 1.813 13.465) 16.191 2.753 ( -12.330 1.467 -12.123) 17.354 3.647 ( -1.191 -1.926 -5.103) 5.583 4.297 ( -15.085 -6.396 -14.025) 21.568 4.803 ( 1.042 14.007 6.272) 15.382 5.611 ( -8.936 -8.423 -0.960) 12.317 6.168 ( 0.136 11.739 -7.375) 13.864 6.753 ( 1.258 1.290 6.514) 6.759 7.703 ( -10.890 -5.370 -6.482) 13.764 8.947 ( -0.626 -0.618 7.134) 7.188 9.864 ( 11.927 2.543 -2.019) 12.361 10.463 ( 17.722 -0.655 -3.812) 18.140 12.165 ( -8.540 1.018 1.144) 8.676 14.692 ( -2.306 4.309 -2.196) 5.358 15.495 ( 12.878 -6.885 4.755) 15.357 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.206 ( 4.120 2.566 16.294) 17.001 2.968 ( 7.740 7.672 -10.144) 14.888 3.578 ( -5.541 -3.617 -8.784) 10.997 4.489 ( 1.919 15.647 -10.602) 18.998 4.899 ( 5.868 -4.295 2.953) 7.848 5.631 ( -1.164 -0.033 -4.360) 4.512 6.355 ( 13.362 0.619 0.226) 13.378 6.679 ( -7.979 1.447 11.967) 14.456 7.800 ( 1.506 3.939 -1.564) 4.498 9.054 ( 5.346 9.420 -0.662) 10.851 9.699 ( -4.227 -7.136 -2.299) 8.607 10.145 ( -9.806 -15.283 -5.163) 18.879 12.312 ( 3.703 6.686 0.778) 7.683 14.775 ( 5.004 -0.203 -1.088) 5.124 15.230 ( -9.570 -6.857 4.527) 12.613 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.261 ( 0.746 0.507 17.185) 17.208 3.155 ( 4.583 5.576 -9.341) 11.805 3.430 ( -3.612 -5.899 -9.052) 11.392 4.660 ( 0.749 13.788 -6.448) 15.240 4.893 ( -3.613 -1.278 -2.291) 4.465 5.615 ( 3.789 -6.386 -5.674) 9.345 6.519 ( -6.764 3.781 8.535) 11.529 6.593 ( 4.797 2.784 9.407) 10.920 7.840 ( 2.408 -2.183 0.110) 3.252 9.245 ( 0.438 14.289 -3.208) 14.652 9.601 ( -1.263 -2.478 -1.906) 3.371 9.868 ( -2.077 -15.856 -6.589) 17.296 12.406 ( 0.164 4.929 0.502) 4.958 14.837 ( -0.183 2.054 -1.386) 2.484 15.067 ( 0.099 -7.117 5.499) 8.995 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.251 ( -2.180 0.373 16.945) 17.089 3.124 ( -9.279 0.976 -10.442) 14.003 3.461 ( 9.176 -2.036 -8.049) 12.375 4.732 ( -8.270 -0.015 -6.662) 10.620 4.812 ( -1.968 9.120 -2.654) 9.700 5.626 ( 4.575 -6.915 -5.051) 9.709 6.407 ( -10.613 9.061 6.352) 15.333 6.686 ( 3.572 -2.709 10.986) 11.866 7.843 ( 1.110 -3.417 -0.119) 3.594 9.241 ( -12.778 6.909 -2.929) 14.818 9.599 ( 2.878 -0.196 -1.729) 3.363 9.878 ( 15.382 -6.523 -6.625) 17.974 12.406 ( -4.244 2.261 0.529) 4.837 14.802 ( -4.755 2.883 -1.573) 5.779 15.104 ( 9.411 -5.474 5.758) 12.316 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 308 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.270 ( -0.000 -0.000 18.614) 18.614 3.289 ( -3.593 -7.185 -9.184) 12.201 3.289 ( 3.593 7.185 -9.184) 12.201 4.843 ( -1.810 -3.619 -4.346) 5.938 4.843 ( 1.810 3.619 -4.346) 5.938 5.545 ( -0.000 -0.000 -6.613) 6.613 6.594 ( -1.953 -3.906 9.463) 10.422 6.594 ( 1.953 3.906 9.463) 10.422 7.811 ( -0.000 -0.000 1.257) 1.257 9.550 ( -7.233 -14.465 -5.832) 17.192 9.550 ( 7.233 14.465 -5.832) 17.192 9.574 ( -0.000 -0.000 -1.910) 1.910 12.456 ( -0.000 -0.000 0.445) 0.445 14.926 ( -3.082 -6.164 2.400) 7.298 14.926 ( 3.082 6.164 2.400) 7.298 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( 0.000 0.000 25.797) 25.797 1.211 ( 0.000 -0.000 25.797) 25.797 1.791 ( -0.000 -0.000 40.632) 40.632 2.972 ( 0.000 0.000 -6.974) 6.974 2.972 ( 0.000 -0.000 -6.974) 6.974 5.293 ( 0.000 -0.000 -20.944) 20.944 5.703 ( 0.000 0.000 0.607) 0.607 5.703 ( -0.000 0.000 0.607) 0.607 10.728 ( 0.000 0.000 -5.821) 5.821 10.728 ( 0.000 -0.000 -5.821) 5.821 11.656 ( 0.000 0.000 -1.636) 1.636 11.963 ( -0.000 0.000 4.224) 4.224 12.017 ( 0.000 0.000 4.020) 4.020 12.017 ( 0.000 -0.000 4.020) 4.020 15.305 ( -0.000 0.000 0.757) 0.757 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( 1.000 0.577 24.047) 24.075 1.448 ( 11.184 6.457 22.872) 26.266 2.043 ( 16.764 9.679 30.508) 36.131 2.916 ( -2.136 -1.233 -7.569) 7.961 3.225 ( 19.542 11.283 -4.024) 22.921 5.278 ( -0.798 -0.461 -18.529) 18.552 5.719 ( 2.399 1.385 0.355) 2.793 5.750 ( 2.836 1.637 -1.662) 3.672 9.418 ( -64.389 -37.175 5.630) 74.562 10.705 ( -2.245 -1.296 -5.768) 6.324 11.541 ( -16.236 -9.374 5.454) 19.525 11.916 ( -4.354 -2.514 3.526) 6.141 12.003 ( -1.112 -0.642 4.015) 4.216 13.092 ( 53.890 31.114 -8.987) 62.873 15.434 ( 8.448 4.877 -7.539) 12.329 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( 19.256 11.118 6.890) 23.279 1.708 ( 11.412 6.589 18.727) 22.898 2.467 ( 19.737 11.395 17.898) 28.978 2.894 ( 0.633 0.365 -7.084) 7.122 3.774 ( 26.327 15.200 0.047) 30.400 5.267 ( -0.080 -0.046 -13.947) 13.948 5.811 ( 5.564 3.212 -0.137) 6.426 5.848 ( 6.520 3.764 -7.536) 10.653 8.244 ( -39.206 -22.636 -6.201) 45.694 10.618 ( -5.584 -3.224 -5.512) 8.483 11.053 ( -25.262 -14.585 13.508) 32.146 11.769 ( -8.570 -4.948 1.930) 10.082 11.973 ( -1.337 -0.772 3.893) 4.188 14.036 ( 30.621 17.679 -1.183) 35.378 15.579 ( 3.031 1.750 -14.598) 15.011 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.772 ( 20.149 11.633 -2.702) 23.422 1.960 ( 10.615 6.129 13.851) 18.496 2.898 ( 17.060 9.850 8.641) 21.511 2.960 ( 5.280 3.048 -5.869) 8.463 4.344 ( 22.542 13.015 -0.242) 26.031 5.288 ( 2.668 1.540 -5.711) 6.489 5.965 ( 7.791 4.498 -0.346) 9.003 6.071 ( 12.831 7.408 -16.479) 22.161 7.570 ( -21.179 -12.228 -17.367) 29.995 10.432 ( -28.570 -16.495 19.284) 38.212 10.448 ( -9.319 -5.380 -4.880) 11.816 11.530 ( -12.285 -7.093 0.396) 14.191 11.950 ( -0.577 -0.333 3.447) 3.511 14.576 ( 18.194 10.505 4.801) 21.551 15.561 ( -4.185 -2.416 -13.310) 14.160 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.174 ( 14.639 8.452 -8.077) 18.734 2.184 ( 8.906 5.142 9.070) 13.712 3.127 ( 8.946 5.165 -4.632) 11.321 3.210 ( 10.251 5.919 4.222) 12.567 4.733 ( 9.762 5.636 -11.679) 16.231 5.460 ( 14.383 8.304 7.733) 18.321 6.155 ( 8.685 5.014 0.018) 10.029 6.368 ( 10.645 6.146 -20.911) 24.256 7.267 ( -4.812 -2.778 -18.690) 19.499 9.788 ( -27.073 -15.631 21.311) 37.834 10.202 ( -11.989 -6.922 -3.745) 14.341 11.218 ( -14.931 -8.620 -0.776) 17.258 11.950 ( 0.565 0.326 2.525) 2.608 14.893 ( 9.354 5.401 2.868) 11.176 15.428 ( -5.992 -3.460 -6.453) 9.461 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.358 ( 6.212 3.587 5.289) 8.912 2.430 ( 7.870 4.544 -14.205) 16.863 3.345 ( 9.679 5.588 -3.883) 11.831 3.391 ( 6.578 3.798 3.175) 8.232 4.797 ( -2.233 -1.289 -15.788) 15.998 5.911 ( 22.315 12.883 10.572) 27.851 6.349 ( 8.099 4.676 0.720) 9.380 6.458 ( -2.461 -1.421 -13.314) 13.614 7.344 ( 9.017 5.206 -16.632) 19.622 9.259 ( -17.743 -10.244 18.200) 27.405 9.920 ( -12.247 -7.071 -2.111) 14.298 10.862 ( -16.029 -9.255 -1.898) 18.606 11.973 ( 1.390 0.802 1.191) 1.998 14.937 ( -5.669 -3.273 -10.048) 11.993 15.396 ( 4.140 2.390 8.554) 9.799 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.460 ( 2.535 1.464 2.775) 4.034 2.536 ( 1.637 0.945 -19.052) 19.146 3.545 ( 7.351 4.244 1.894) 8.697 3.546 ( 7.614 4.396 -3.473) 9.453 4.689 ( -6.628 -3.827 -14.696) 16.570 6.239 ( -5.840 -3.372 1.388) 6.885 6.439 ( 12.404 7.162 9.063) 16.950 6.512 ( 5.974 3.449 1.198) 7.001 7.535 ( 5.929 3.423 -13.760) 15.369 9.045 ( -0.667 -0.385 11.278) 11.304 9.668 ( -9.362 -5.405 -0.239) 10.813 10.509 ( -14.381 -8.303 -3.966) 17.073 12.007 ( 1.450 0.837 -0.195) 1.685 14.747 ( -9.036 -5.217 -12.399) 16.206 15.537 ( 6.818 3.936 11.256) 13.736 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.468 ( -1.869 -1.079 1.430) 2.588 2.517 ( -2.966 -1.712 -19.478) 19.776 3.678 ( 3.778 2.181 -3.152) 5.382 3.731 ( 8.868 5.120 -3.550) 10.838 4.514 ( -8.279 -4.780 -11.964) 15.314 5.969 ( -13.718 -7.920 10.132) 18.804 6.609 ( 2.239 1.293 1.256) 2.874 6.690 ( 6.017 3.474 10.092) 12.252 7.605 ( 0.661 0.382 -13.108) 13.130 9.170 ( 9.294 5.366 10.843) 15.256 9.519 ( -3.249 -1.876 1.134) 3.919 10.244 ( -7.895 -4.558 -8.376) 12.380 12.032 ( 0.595 0.344 -1.090) 1.288 14.570 ( -6.067 -3.503 -11.107) 13.132 15.686 ( 6.293 3.633 9.754) 12.163 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.372 ( -6.543 -3.778 1.162) 7.645 2.413 ( -6.054 -3.495 -16.900) 18.289 3.713 ( -0.676 -0.390 -2.885) 2.989 3.916 ( 5.597 3.232 -16.890) 18.085 4.348 ( -4.623 -2.669 -2.663) 5.966 5.688 ( -9.768 -5.639 10.888) 15.677 6.607 ( -2.422 -1.399 1.239) 3.059 6.683 ( -6.634 -3.830 10.073) 12.655 7.568 ( -4.160 -2.402 -15.069) 15.816 9.371 ( 7.183 4.147 17.809) 19.646 9.534 ( 4.573 2.640 1.137) 5.402 10.197 ( 4.436 2.561 -13.451) 14.394 12.030 ( -0.821 -0.474 -1.093) 1.447 14.478 ( -2.116 -1.221 -8.755) 9.089 15.826 ( 6.062 3.500 7.403) 10.188 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.173 ( -10.815 -6.244 2.001) 12.647 2.248 ( -8.359 -4.826 -13.183) 16.339 3.651 ( -4.658 -2.689 -2.647) 5.994 3.887 ( -7.283 -4.205 -28.216) 29.443 4.389 ( 6.808 3.931 6.652) 10.298 5.574 ( 0.798 0.461 2.304) 2.481 6.402 ( -17.523 -10.117 10.328) 22.717 6.506 ( -6.067 -3.503 1.160) 7.101 7.397 ( -11.105 -6.412 -17.363) 21.585 9.517 ( 7.035 4.062 20.986) 22.504 9.715 ( 10.750 6.207 -0.230) 12.416 10.417 ( 13.508 7.799 -11.867) 19.599 11.997 ( -1.958 -1.130 -0.195) 2.269 14.462 ( 0.351 0.203 -5.415) 5.430 15.962 ( 5.739 3.313 4.196) 7.844 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.890 ( -13.810 -7.973 4.133) 16.473 2.035 ( -10.304 -5.949 -7.856) 14.258 3.512 ( -7.192 -4.153 -2.369) 8.636 3.676 ( -10.386 -5.996 -26.451) 29.042 4.529 ( 3.646 2.105 6.696) 7.910 5.756 ( 13.838 7.989 -8.760) 18.222 5.925 ( -21.702 -12.530 7.521) 26.164 6.347 ( -7.591 -4.383 0.696) 8.793 7.069 ( -17.232 -9.949 -18.417) 27.112 9.734 ( 12.443 7.184 22.050) 26.318 9.992 ( 12.948 7.475 -2.146) 15.104 10.761 ( 16.013 9.245 -7.806) 20.070 11.949 ( -1.961 -1.132 1.248) 2.585 14.473 ( 0.045 0.026 -1.588) 1.589 16.077 ( 4.083 2.357 -0.271) 4.723 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( -14.523 -8.385 7.959) 18.562 1.783 ( -11.656 -6.730 0.361) 13.464 3.340 ( -7.521 -4.342 -2.189) 8.956 3.427 ( -11.532 -6.658 -24.921) 28.256 4.479 ( -10.440 -6.027 13.893) 18.394 5.404 ( -17.616 -10.170 1.472) 20.394 6.173 ( -7.557 -4.363 0.038) 8.726 6.289 ( 28.913 16.693 -19.400) 38.613 6.647 ( -18.961 -10.947 -16.410) 27.361 10.085 ( 18.194 10.504 22.236) 30.591 10.275 ( 11.348 6.552 -3.896) 13.670 11.126 ( 15.657 9.039 -4.196) 18.559 11.918 ( -0.627 -0.362 2.693) 2.789 14.438 ( -3.661 -2.114 1.691) 4.553 16.131 ( 0.307 0.177 -6.159) 6.169 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( -11.749 -6.783 13.981) 19.482 1.518 ( -11.096 -6.406 11.685) 17.340 3.142 ( -13.799 -7.967 -22.627) 27.674 3.186 ( -5.749 -3.319 -2.522) 7.101 4.015 ( -27.522 -15.890 25.962) 41.036 5.193 ( -2.420 -1.397 -11.615) 11.947 6.008 ( -6.800 -3.926 -0.299) 7.858 6.237 ( -16.274 -9.396 -14.271) 23.596 7.061 ( 38.391 22.165 -15.690) 47.025 10.494 ( 7.779 4.491 -5.072) 10.315 10.553 ( 22.552 13.021 19.818) 32.724 11.462 ( 13.682 7.899 -0.778) 15.818 11.924 ( 1.144 0.660 3.643) 3.875 14.276 ( -11.285 -6.515 3.029) 13.378 16.072 ( -5.920 -3.418 -12.949) 14.643 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( -4.690 -2.708 21.404) 22.078 1.308 ( -6.555 -3.784 23.983) 25.149 2.758 ( -21.520 -12.425 -7.511) 25.960 3.083 ( -3.366 -1.943 -3.692) 5.360 3.404 ( -22.492 -12.986 19.221) 32.310 5.202 ( 2.090 1.206 -15.463) 15.650 5.866 ( -5.602 -3.235 -0.099) 6.470 5.923 ( -11.047 -6.378 -8.859) 15.530 8.050 ( 49.578 28.624 -4.514) 57.426 10.631 ( 4.400 2.540 -5.608) 7.567 11.084 ( 23.209 13.400 13.593) 30.049 11.739 ( 10.390 5.999 2.359) 12.228 11.962 ( 1.930 1.114 3.983) 4.564 13.882 ( -24.773 -14.303 -0.078) 28.606 15.847 ( -13.882 -8.015 -17.131) 23.461 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( 3.901 2.253 26.062) 26.448 1.246 ( 0.933 0.539 30.125) 30.145 2.173 ( -26.749 -15.443 23.243) 38.655 3.023 ( -2.202 -1.271 -5.444) 6.009 3.058 ( -8.977 -5.183 -2.189) 10.595 5.261 ( 2.580 1.490 -18.069) 18.313 5.741 ( -4.826 -2.786 -2.951) 6.305 5.758 ( -3.740 -2.159 0.368) 4.334 9.384 ( 68.280 39.421 6.245) 79.090 10.703 ( 2.053 1.185 -5.778) 6.246 11.545 ( 15.441 8.915 4.969) 18.509 11.925 ( 5.620 3.245 4.201) 7.731 12.001 ( 1.317 0.760 4.020) 4.298 13.050 ( -50.437 -29.120 -7.827) 58.763 15.490 ( -14.843 -8.569 -9.195) 19.450 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( 12.061 7.924 14.464) 20.433 1.449 ( 18.091 -0.498 26.320) 31.942 2.485 ( 2.271 26.948 10.610) 29.051 2.967 ( -4.290 6.087 -4.840) 8.881 3.467 ( 24.332 14.370 4.398) 28.599 5.236 ( 0.663 -3.254 -15.668) 16.016 5.815 ( 1.251 5.460 -0.394) 5.616 5.835 ( 2.392 9.631 -6.256) 11.731 8.434 ( -23.489 -52.646 -1.411) 57.665 10.655 ( -2.502 -3.784 -5.602) 7.208 11.214 ( -13.996 -22.401 11.364) 28.754 11.808 ( -4.199 -8.981 2.743) 10.287 11.973 ( -0.728 -1.878 3.991) 4.470 13.775 ( 23.590 30.342 -2.826) 38.537 15.658 ( -1.625 14.967 -15.219) 21.407 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.534 ( 20.494 11.782 -0.328) 23.642 1.775 ( 17.557 3.205 21.399) 27.865 2.781 ( 7.109 15.775 -0.570) 17.312 3.011 ( 0.012 11.149 -1.821) 11.297 4.068 ( 26.060 16.277 7.089) 31.532 5.220 ( 1.943 -3.993 -11.463) 12.293 5.925 ( 4.762 6.828 -2.044) 8.572 6.020 ( 5.770 14.133 -11.702) 19.235 7.680 ( -15.831 -31.768 -14.007) 38.159 10.527 ( -7.360 -7.101 -3.371) 10.769 10.684 ( -20.965 -20.662 15.834) 33.424 11.606 ( -7.626 -11.393 0.810) 13.734 11.949 ( -0.126 -1.109 3.732) 3.895 14.357 ( 19.699 13.481 3.254) 24.091 15.690 ( -7.588 7.608 -14.554) 18.091 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.968 ( 17.353 8.138 -6.308) 20.178 2.091 ( 12.889 7.941 15.842) 21.912 3.011 ( 7.431 6.352 -7.439) 12.284 3.189 ( 5.258 13.296 1.735) 14.403 4.614 ( 16.946 15.391 -0.954) 22.911 5.258 ( 9.572 -3.666 -0.864) 10.287 6.098 ( 6.464 7.681 -1.163) 10.106 6.296 ( 8.509 14.152 -20.033) 25.961 7.265 ( -4.528 -16.409 -17.896) 24.699 10.046 ( -23.853 -21.198 20.727) 38.052 10.343 ( -11.259 -5.740 -4.121) 13.292 11.327 ( -10.684 -13.072 -0.743) 16.899 11.950 ( 0.466 0.731 3.146) 3.263 14.737 ( 14.257 5.348 5.015) 16.032 15.570 ( -11.089 2.313 -10.088) 15.168 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.254 ( 9.535 3.738 -3.335) 10.770 2.380 ( 9.466 10.888 3.178) 14.774 3.180 ( 7.968 1.514 -6.154) 10.181 3.407 ( 5.295 12.417 0.470) 13.507 4.840 ( -1.101 4.913 -13.933) 14.815 5.577 ( 25.380 4.422 10.444) 27.799 6.277 ( 6.625 5.468 -0.938) 8.641 6.490 ( 0.934 5.415 -19.267) 20.035 7.233 ( 8.817 1.622 -14.773) 17.280 9.464 ( -20.911 -16.184 20.140) 33.238 10.075 ( -12.947 -6.165 -3.174) 14.687 10.992 ( -12.741 -13.908 -1.908) 18.958 11.978 ( 0.686 2.796 2.122) 3.577 14.933 ( 4.604 -1.167 -1.602) 5.013 15.418 ( -6.049 1.528 -0.080) 6.239 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.393 ( 4.410 1.148 -2.787) 5.342 2.593 ( 2.340 10.856 -6.988) 13.121 3.320 ( 9.564 -2.591 -2.839) 10.307 3.615 ( 3.996 13.326 -1.180) 13.963 4.781 ( -6.709 -0.360 -14.228) 15.735 6.040 ( 21.715 -0.662 5.895) 22.510 6.426 ( 2.698 2.544 -2.956) 4.742 6.484 ( -1.124 5.222 -0.020) 5.342 7.470 ( 9.202 7.931 -12.964) 17.766 9.083 ( -8.350 -7.050 14.061) 17.808 9.801 ( -11.862 -5.208 -1.526) 13.045 10.633 ( -12.860 -13.623 -3.335) 19.029 12.023 ( 0.247 4.369 0.811) 4.451 14.852 ( -8.006 -4.667 -10.635) 14.106 15.447 ( 5.625 1.731 10.096) 11.686 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.435 ( 0.618 -1.119 -3.560) 3.783 2.664 ( -5.396 8.831 -11.496) 15.468 3.466 ( 11.184 -4.020 -1.965) 12.045 3.800 ( 2.211 13.307 -3.026) 13.825 4.630 ( -9.156 -2.161 -12.927) 15.988 6.129 ( -6.913 -6.048 3.719) 9.909 6.426 ( 5.270 -4.545 5.821) 9.073 6.681 ( 8.239 8.670 6.822) 13.768 7.631 ( 1.166 6.269 -11.449) 13.105 9.056 ( 6.763 1.188 9.008) 11.327 9.593 ( -7.319 -2.232 0.040) 7.652 10.312 ( -9.237 -11.356 -6.306) 15.939 12.065 ( -0.949 5.009 -0.331) 5.108 14.661 ( -8.305 -3.315 -10.923) 14.116 15.578 ( 7.952 -0.009 10.402) 13.093 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.396 ( -3.144 -2.193 -2.577) 4.619 2.594 ( -10.385 4.988 -11.672) 16.400 3.598 ( 8.417 -4.953 -4.516) 10.760 3.956 ( 1.038 12.519 -8.088) 14.941 4.445 ( -8.919 -2.113 -8.663) 12.612 5.882 ( -14.843 -0.566 11.306) 18.667 6.440 ( 5.275 -13.102 2.371) 14.322 6.826 ( -0.903 6.021 8.783) 10.687 7.646 ( -4.495 3.164 -13.245) 14.340 9.233 ( 9.950 0.724 13.222) 16.563 9.531 ( 0.018 2.846 1.095) 3.050 10.141 ( 0.544 -5.418 -11.710) 12.914 12.083 ( -2.695 4.585 -0.796) 5.378 14.527 ( -4.791 -0.769 -9.228) 10.426 15.711 ( 8.372 -1.219 8.588) 12.056 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.285 ( -7.573 -2.038 1.591) 8.002 2.423 ( -12.804 1.434 -12.069) 17.654 3.634 ( 1.782 -5.553 -6.458) 8.701 4.010 ( -7.351 3.766 -21.993) 23.493 4.373 ( 1.333 6.013 3.648) 7.158 5.675 ( -9.945 3.996 8.236) 13.516 6.324 ( -1.231 -18.362 2.560) 18.581 6.769 ( -11.221 4.970 8.275) 14.801 7.536 ( -9.787 -1.353 -16.087) 18.879 9.374 ( 8.756 -2.818 17.968) 20.185 9.638 ( 6.515 6.480 1.264) 9.275 10.247 ( 12.419 2.567 -13.399) 18.449 12.062 ( -4.262 3.370 -0.363) 5.446 14.479 ( -1.463 1.484 -6.452) 6.780 15.842 ( 8.727 -2.005 5.928) 10.739 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.092 ( -13.472 -0.747 7.223) 15.305 2.205 ( -12.978 -0.269 -12.019) 17.691 3.559 ( -3.671 -5.772 -7.982) 10.512 3.828 ( -12.272 -2.296 -21.662) 25.002 4.530 ( 3.855 10.152 4.919) 11.922 5.664 ( 2.835 6.900 -1.896) 7.697 6.029 ( -10.488 -19.987 4.002) 22.923 6.583 ( -15.263 5.355 4.511) 16.792 7.280 ( -16.113 -5.338 -17.706) 24.528 9.527 ( 13.297 -2.226 20.124) 24.223 9.866 ( 11.216 7.936 -0.856) 13.767 10.554 ( 17.070 5.985 -9.641) 20.498 12.010 ( -4.660 2.005 0.794) 5.134 14.490 ( -0.348 2.815 -2.883) 4.044 15.964 ( 8.272 -3.195 2.201) 9.136 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.826 ( -17.775 2.249 8.779) 19.952 1.975 ( -13.958 0.040 -4.863) 14.780 3.410 ( -6.461 -6.001 -10.111) 13.416 3.581 ( -12.816 -4.005 -17.635) 22.164 4.622 ( -5.257 7.440 8.141) 12.217 5.541 ( -14.651 -19.653 5.104) 25.039 5.977 ( 15.294 8.957 -12.526) 21.704 6.400 ( -11.080 8.014 -3.683) 14.162 6.902 ( -20.446 -6.431 -16.231) 26.886 9.801 ( 19.952 0.096 21.390) 29.251 10.147 ( 12.079 7.189 -2.680) 14.310 10.916 ( 17.683 6.332 -5.913) 19.691 11.954 ( -3.359 1.131 2.209) 4.177 14.501 ( -2.581 3.166 0.685) 4.142 16.047 ( 6.045 -5.415 -2.834) 8.596 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( -19.360 7.167 9.409) 22.687 1.732 ( -15.299 2.034 6.557) 16.769 3.224 ( -8.041 -8.029 -15.751) 19.422 3.323 ( -11.972 -3.722 -9.296) 15.608 4.401 ( -25.535 -1.089 19.957) 32.427 5.213 ( -4.441 -7.523 -7.288) 11.376 6.088 ( -5.890 -2.606 -0.946) 6.510 6.459 ( -16.316 -6.790 -22.333) 28.479 6.711 ( 22.449 21.051 -12.474) 33.207 10.201 ( 25.066 1.911 19.911) 32.069 10.400 ( 10.379 5.043 -2.973) 11.916 11.269 ( 16.548 5.397 -2.604) 17.599 11.926 ( -0.889 0.845 3.328) 3.547 14.438 ( -8.842 2.644 3.126) 9.745 16.048 ( 1.581 -8.491 -9.022) 12.490 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( -18.329 10.017 8.404) 22.515 1.521 ( -13.747 7.795 21.084) 26.349 2.937 ( -14.516 -11.411 -14.098) 23.231 3.125 ( -7.505 -4.649 -2.445) 9.160 3.868 ( -32.230 2.628 20.613) 38.348 5.179 ( 1.815 0.414 -13.714) 13.840 5.940 ( -7.056 -2.475 -1.578) 7.643 6.099 ( -16.035 -5.202 -11.636) 20.484 7.476 ( 40.890 17.568 -13.011) 46.367 10.546 ( 8.843 0.980 -3.761) 9.659 10.725 ( 26.742 3.665 16.379) 31.572 11.577 ( 14.018 3.704 0.503) 14.508 11.939 ( 1.265 0.605 3.847) 4.095 14.225 ( -19.734 2.118 2.843) 20.050 15.920 ( -5.395 -11.182 -14.952) 19.435 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.755 ( 18.553 10.540 -3.573) 21.635 1.879 ( 18.310 7.329 21.099) 28.882 3.057 ( -0.977 12.677 -16.193) 20.588 3.254 ( 2.829 12.343 -1.106) 12.712 4.462 ( 21.283 22.990 15.372) 34.897 5.143 ( -0.715 -3.029 -10.183) 10.648 6.070 ( 4.898 7.220 -2.131) 8.981 6.347 ( 4.717 17.284 -19.074) 26.168 7.077 ( 1.426 -26.939 -15.724) 31.224 10.181 ( -17.733 -23.099 19.491) 35.042 10.437 ( -6.824 -8.411 -3.386) 11.348 11.337 ( -7.153 -15.483 -1.402) 17.113 11.942 ( 1.122 0.576 3.538) 3.756 14.550 ( 13.096 6.048 4.442) 15.094 15.821 ( -12.670 4.917 -10.472) 17.157 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.113 ( 12.865 6.994 -6.892) 16.184 2.258 ( 16.399 8.307 18.254) 25.906 3.153 ( 0.359 7.665 -16.494) 18.192 3.450 ( 4.767 13.716 -1.355) 14.584 4.941 ( 1.715 15.781 -5.021) 16.649 5.188 ( 19.230 -1.924 6.424) 20.365 6.209 ( 5.504 1.220 -3.446) 6.608 6.538 ( 1.947 8.707 -24.234) 25.824 7.060 ( 12.082 -0.107 -8.980) 15.054 9.639 ( -19.739 -19.101 20.724) 34.409 10.212 ( -10.185 -7.875 -3.942) 13.465 11.033 ( -9.848 -16.388 -2.826) 19.327 11.987 ( 1.889 3.180 2.933) 4.720 14.782 ( 10.555 -0.524 3.434) 11.112 15.618 ( -13.772 1.887 -5.112) 14.811 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.331 ( 6.434 4.344 -4.600) 9.024 2.588 ( 11.617 9.198 10.144) 17.957 3.218 ( 1.333 2.944 -14.493) 14.849 3.675 ( 4.911 14.487 -2.604) 15.516 4.917 ( -7.731 2.918 -10.776) 13.579 5.633 ( 24.044 0.072 5.655) 24.700 6.315 ( 8.926 -0.456 -4.347) 9.939 6.612 ( -3.005 7.883 -8.310) 11.842 7.362 ( 13.639 10.120 -9.123) 19.279 9.187 ( -13.930 -11.118 16.057) 23.988 9.948 ( -11.526 -6.967 -2.908) 13.779 10.687 ( -11.246 -16.651 -3.990) 20.485 12.062 ( 1.495 5.655 1.963) 6.170 14.872 ( 1.751 -4.267 -2.818) 5.405 15.447 ( -5.793 0.565 3.372) 6.727 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.431 ( 1.392 3.078 -2.002) 3.927 2.806 ( 2.014 9.327 -0.662) 9.565 3.276 ( 5.648 -1.682 -8.687) 10.498 3.892 ( 3.315 14.930 -4.024) 15.814 4.784 ( -9.765 0.692 -10.892) 14.645 5.909 ( 15.099 -10.892 -1.895) 18.714 6.506 ( 0.747 5.172 3.516) 6.298 6.602 ( 1.778 6.374 6.224) 9.085 7.643 ( 6.964 8.763 -8.160) 13.852 8.996 ( -0.643 -1.550 8.266) 8.434 9.707 ( -9.233 -4.527 -1.655) 10.415 10.340 ( -9.935 -15.789 -5.731) 19.515 12.140 ( -0.080 7.223 0.872) 7.276 14.772 ( -7.253 -3.030 -7.937) 11.171 15.444 ( 5.038 -2.284 9.217) 10.750 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.449 ( -2.441 2.766 0.805) 3.776 2.820 ( -8.572 5.983 -8.134) 13.245 3.390 ( 9.990 -3.713 -5.119) 11.823 4.079 ( 1.101 15.335 -5.921) 16.475 4.603 ( -11.097 -0.685 -10.459) 15.265 5.979 ( 5.841 -10.103 0.665) 11.689 6.367 ( -11.802 0.369 8.935) 14.808 6.817 ( 7.813 5.468 9.165) 13.226 7.754 ( -1.853 5.398 -9.185) 10.814 9.086 ( 7.904 1.868 7.514) 11.064 9.572 ( -3.048 -0.212 -0.731) 3.141 10.075 ( -3.243 -12.286 -9.567) 15.906 12.192 ( -2.511 7.354 0.124) 7.772 14.626 ( -7.087 0.083 -7.707) 10.470 15.531 ( 8.664 -4.731 9.067) 13.404 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.407 ( -5.924 3.358 4.984) 8.439 2.668 ( -12.959 2.110 -9.814) 16.392 3.502 ( 7.072 -4.719 -7.890) 11.599 4.202 ( -6.009 11.248 -14.303) 19.162 4.445 ( -4.228 3.279 -2.797) 6.038 5.916 ( -6.938 0.465 7.716) 10.387 6.175 ( -5.119 -10.113 2.794) 11.674 6.920 ( -1.338 3.835 10.454) 11.215 7.699 ( -8.415 1.657 -12.948) 15.531 9.211 ( 6.313 -2.575 13.145) 14.808 9.599 ( 3.726 3.215 0.254) 4.928 10.048 ( 10.073 -3.691 -13.702) 17.402 12.194 ( -5.099 6.015 0.083) 7.885 14.546 ( -3.957 2.855 -5.765) 7.553 15.638 ( 9.995 -6.019 7.150) 13.684 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.312 ( -9.972 4.764 11.705) 16.098 2.447 ( -13.980 1.101 -12.155) 18.558 3.522 ( 1.206 -5.664 -11.884) 13.220 4.046 ( -14.316 0.308 -16.683) 21.985 4.577 ( 4.755 13.689 0.943) 14.522 5.799 ( -8.392 3.365 6.293) 11.016 5.971 ( -5.417 -12.195 -1.471) 13.425 6.855 ( -9.919 3.625 8.531) 13.576 7.507 ( -14.036 -1.475 -15.710) 21.119 9.287 ( 9.058 -5.644 16.370) 19.542 9.752 ( 9.493 4.728 -1.012) 10.654 10.298 ( 17.698 2.466 -11.071) 21.021 12.140 ( -6.689 3.848 0.791) 7.757 14.542 ( -1.361 4.908 -2.963) 5.892 15.749 ( 10.343 -7.148 4.253) 13.272 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.155 ( -14.704 6.227 13.213) 20.726 2.235 ( -13.598 3.915 -8.107) 16.308 3.437 ( -3.833 -6.521 -16.059) 17.751 3.785 ( -14.661 -2.299 -12.241) 19.237 4.779 ( 0.876 14.581 3.031) 14.919 5.568 ( -11.747 -17.022 3.506) 20.978 5.918 ( 2.764 9.492 -8.095) 12.777 6.684 ( -13.321 4.159 0.208) 13.956 7.202 ( -19.079 -1.884 -14.514) 24.046 9.449 ( 16.870 -5.428 19.058) 26.024 9.994 ( 12.574 4.532 -2.540) 13.605 10.650 ( 19.177 3.604 -7.336) 20.846 12.053 ( -6.290 1.920 1.940) 6.857 14.581 ( -1.169 6.470 0.183) 6.577 15.839 ( 9.225 -9.115 0.254) 12.971 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.956 ( -16.710 8.659 3.379) 19.121 2.048 ( -15.416 8.140 8.380) 19.343 3.276 ( -6.791 -7.426 -19.082) 21.573 3.510 ( -14.009 -3.257 -5.988) 15.579 4.827 ( -15.916 13.104 11.612) 23.661 5.196 ( -7.291 -14.102 -3.586) 16.275 6.114 ( 4.478 5.468 -6.791) 9.801 6.553 ( -4.641 3.485 -22.465) 23.202 6.872 ( -16.785 5.481 -6.043) 18.662 9.757 ( 24.476 -4.280 20.951) 32.502 10.242 ( 12.132 1.920 -3.670) 12.820 11.008 ( 18.701 2.950 -4.224) 19.398 11.977 ( -3.979 0.951 2.992) 5.069 14.607 ( -4.609 7.560 2.944) 9.330 15.873 ( 6.437 -11.775 -4.846) 14.268 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.257 ( 9.238 7.875 -3.449) 12.619 2.401 ( 16.690 6.093 14.621) 23.010 3.304 ( -3.546 7.137 -19.962) 21.494 3.733 ( 5.287 14.915 -5.756) 16.839 5.029 ( 1.717 -5.127 -2.442) 5.933 5.337 ( 9.328 13.681 2.653) 16.770 6.129 ( 8.953 -5.721 -7.213) 12.842 6.707 ( 2.957 9.698 -8.291) 13.097 7.234 ( 13.585 13.454 -8.236) 20.818 9.324 ( -15.180 -12.324 17.608) 26.313 10.029 ( -7.540 -10.522 -3.401) 13.383 10.693 ( -9.357 -17.900 -5.396) 20.906 12.075 ( 3.488 5.574 2.445) 7.015 14.736 ( 7.869 -3.521 1.574) 8.763 15.628 ( -13.706 -1.038 -0.530) 13.755 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.437 ( 3.736 6.572 -0.238) 7.563 2.717 ( 14.053 4.056 10.863) 18.219 3.289 ( -4.211 3.231 -18.508) 19.254 3.976 ( 4.932 15.971 -6.441) 17.913 4.951 ( -6.652 -0.038 -5.271) 8.487 5.566 ( 11.619 -5.350 -4.672) 13.618 6.342 ( 15.733 3.727 2.405) 16.346 6.783 ( -5.432 8.582 2.695) 10.508 7.570 ( 11.313 9.895 -6.803) 16.497 9.047 ( -7.281 -2.907 9.359) 12.209 9.797 ( -8.114 -8.142 -2.778) 11.825 10.346 ( -10.230 -17.730 -6.402) 21.447 12.194 ( 2.510 7.334 1.648) 7.925 14.792 ( 2.198 -3.317 -1.856) 4.391 15.424 ( -6.766 -2.958 4.633) 8.718 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.523 ( -0.714 6.322 4.401) 7.736 2.929 ( 4.415 3.261 3.185) 6.345 3.246 ( 0.473 -1.931 -14.142) 14.281 4.206 ( 2.991 16.611 -6.598) 18.122 4.803 ( -11.227 0.857 -7.747) 13.667 5.671 ( 11.907 -12.175 -5.546) 17.910 6.610 ( 0.358 5.138 7.109) 8.779 6.734 ( -0.417 6.831 11.138) 13.073 7.783 ( 4.525 4.945 -4.469) 8.056 9.025 ( 2.619 4.428 2.038) 5.534 9.619 ( -4.698 -4.269 -2.291) 6.748 10.020 ( -7.128 -16.498 -8.100) 19.713 12.292 ( -0.029 7.618 0.880) 7.669 14.748 ( -5.132 1.003 -4.242) 6.734 15.355 ( 3.802 -6.602 7.839) 10.931 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.545 ( -4.099 6.807 9.439) 12.339 2.882 ( -9.914 0.548 -6.549) 11.895 3.317 ( 9.084 -3.852 -8.765) 13.198 4.405 ( 0.214 17.266 -7.406) 18.789 4.595 ( -12.178 -0.311 -8.516) 14.864 5.737 ( 10.128 -13.632 -3.688) 17.378 6.445 ( -17.534 6.608 10.777) 21.616 6.908 ( 6.285 3.779 11.680) 13.792 7.821 ( -3.313 1.253 -6.362) 7.282 9.132 ( 2.624 2.862 4.346) 5.828 9.572 ( 1.316 -0.144 -1.588) 2.067 9.843 ( 4.984 -10.745 -12.113) 16.942 12.332 ( -3.452 6.259 0.528) 7.167 14.672 ( -6.265 4.567 -3.459) 8.489 15.398 ( 9.240 -8.479 7.313) 14.517 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.520 ( -7.100 7.268 16.260) 19.174 2.682 ( -12.507 0.158 -10.984) 16.647 3.410 ( 5.838 -4.803 -11.930) 14.124 4.315 ( -15.949 0.885 -12.913) 20.540 4.640 ( 4.111 14.789 -2.616) 15.571 5.720 ( 3.986 -15.317 -3.373) 16.183 6.222 ( -16.926 10.145 8.527) 21.496 6.974 ( -1.433 1.057 11.362) 11.501 7.711 ( -9.867 0.035 -10.269) 14.241 9.145 ( 1.190 -3.866 8.678) 9.574 9.640 ( 6.691 0.899 -1.853) 7.001 10.002 ( 17.564 -1.057 -11.708) 21.135 12.295 ( -6.554 3.812 0.810) 7.625 14.639 ( -3.685 6.248 -1.850) 7.486 15.487 ( 10.738 -8.738 5.493) 14.894 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.421 ( -10.858 2.763 10.382) 15.275 2.510 ( -11.512 8.191 -1.985) 14.267 3.408 ( 0.162 -6.066 -16.704) 17.772 4.031 ( -16.322 -1.796 -10.625) 19.558 4.864 ( 4.748 13.339 -1.208) 14.210 5.574 ( -4.410 -12.398 -3.337) 13.576 6.095 ( -10.511 12.594 1.868) 16.510 6.888 ( -7.975 -1.311 5.274) 9.651 7.499 ( -15.371 1.465 -11.235) 19.096 9.164 ( 8.358 -6.499 12.786) 16.600 9.814 ( 11.565 1.274 -2.658) 11.935 10.336 ( 20.171 1.198 -8.306) 21.847 12.194 ( -7.828 1.453 1.598) 8.121 14.668 ( -1.002 7.404 -0.170) 7.474 15.578 ( 9.962 -9.482 2.960) 14.068 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.585 ( 2.489 7.758 11.137) 13.799 2.775 ( 12.723 2.776 -0.005) 13.022 3.310 ( -6.784 -1.438 -15.342) 16.836 4.292 ( 5.708 15.618 -8.996) 18.906 4.887 ( 2.911 -6.471 -3.084) 7.737 5.495 ( -4.146 -1.281 -8.373) 9.431 6.446 ( 16.995 6.505 7.997) 19.877 6.921 ( -5.657 4.685 10.140) 12.521 7.731 ( 6.568 6.406 -5.035) 10.465 9.067 ( -1.566 4.535 2.591) 5.453 9.643 ( -4.563 -6.936 -2.776) 8.754 9.996 ( -9.636 -17.422 -8.798) 21.767 12.332 ( 3.423 6.206 1.109) 7.174 14.758 ( 4.997 0.122 -0.458) 5.019 15.336 ( -8.944 -5.682 5.069) 11.746 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.668 ( -1.351 7.440 15.660) 17.390 2.965 ( 4.093 1.572 -2.905) 5.259 3.179 ( -1.655 -5.075 -14.156) 15.129 4.523 ( 3.809 14.802 -6.752) 16.709 4.802 ( -8.741 -1.314 -5.791) 10.567 5.456 ( 5.858 -9.121 -9.013) 14.098 6.711 ( 0.911 5.426 9.829) 11.264 6.848 ( -1.503 3.630 13.092) 13.669 7.837 ( 1.695 0.973 -0.638) 2.056 9.165 ( 2.092 9.569 -3.854) 10.526 9.546 ( -0.161 -2.991 -3.174) 4.364 9.697 ( -4.335 -15.904 -9.240) 18.897 12.419 ( 0.007 4.774 0.703) 4.825 14.819 ( -2.513 6.260 -0.233) 6.750 15.192 ( 2.118 -9.684 5.894) 11.533 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.684 ( -4.499 4.950 21.820) 22.822 2.879 ( -9.996 1.290 -11.649) 15.404 3.236 ( 8.880 -4.273 -11.540) 15.175 4.578 ( -14.056 -1.555 -8.049) 16.271 4.725 ( 2.757 13.294 -5.103) 14.505 5.481 ( 7.289 -10.504 -8.362) 15.277 6.596 ( -14.452 8.130 10.747) 19.761 6.942 ( 4.208 -1.481 12.654) 13.417 7.823 ( -3.328 -0.071 -1.985) 3.876 9.185 ( -7.055 1.619 -1.810) 7.462 9.552 ( 2.848 -1.868 -2.812) 4.417 9.689 ( 15.829 -3.680 -10.783) 19.503 12.420 ( -4.024 2.315 0.686) 4.693 14.791 ( -6.783 6.425 0.389) 9.351 15.223 ( 10.300 -7.998 5.285) 14.071 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 309 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.754 ( -0.000 -0.000 26.058) 26.058 3.050 ( -3.499 -6.997 -12.671) 14.891 3.050 ( 3.499 6.997 -12.671) 14.891 4.739 ( -2.360 -4.720 -5.121) 7.354 4.739 ( 2.360 4.720 -5.121) 7.353 5.348 ( -0.000 -0.000 -11.954) 11.954 6.829 ( -2.841 -5.683 12.035) 13.609 6.829 ( 2.841 5.682 12.035) 13.609 7.844 ( -0.000 -0.000 1.783) 1.783 9.394 ( -5.937 -11.875 -8.554) 15.794 9.394 ( 5.937 11.875 -8.554) 15.794 9.524 ( -0.000 -0.000 -2.659) 2.659 12.467 ( -0.000 -0.000 0.589) 0.589 14.988 ( -4.719 -9.438 3.252) 11.042 14.988 ( 4.719 9.438 3.252) 11.042 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.674 ( 0.000 0.000 17.867) 17.867 1.674 ( 0.000 -0.000 17.867) 17.867 2.555 ( 0.000 -0.000 31.284) 31.284 2.810 ( 0.000 0.000 -7.945) 7.945 2.810 ( 0.000 -0.000 -7.945) 7.945 4.827 ( 0.000 -0.000 -21.936) 21.936 5.714 ( 0.000 0.000 0.432) 0.432 5.714 ( 0.000 -0.000 0.432) 0.432 10.624 ( -0.000 0.000 -3.766) 3.766 10.624 ( 0.000 -0.000 -3.766) 3.766 11.625 ( -0.000 0.000 -1.142) 1.142 12.041 ( -0.000 0.000 2.887) 2.887 12.086 ( 0.000 0.000 2.470) 2.470 12.086 ( 0.000 0.000 2.470) 2.470 15.319 ( 0.000 -0.000 0.521) 0.521 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.549 ( -3.012 -1.739 23.836) 24.089 1.828 ( 6.775 3.912 12.162) 14.461 2.515 ( 2.130 1.230 10.486) 10.771 2.762 ( -1.028 -0.594 -6.035) 6.151 3.208 ( 25.083 14.482 5.445) 29.471 4.853 ( 2.374 1.370 -20.299) 20.483 5.731 ( 2.225 1.285 0.787) 2.688 5.736 ( 0.987 0.570 -0.337) 1.189 9.462 ( -65.449 -37.787 0.099) 75.574 10.602 ( -2.124 -1.226 -3.771) 4.498 11.641 ( -8.240 -4.757 3.573) 10.163 11.967 ( -7.745 -4.471 1.775) 9.117 12.072 ( -1.157 -0.668 2.450) 2.791 12.955 ( 52.454 30.284 -4.443) 60.732 15.357 ( 2.636 1.522 -1.294) 3.308 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( 6.441 3.719 19.258) 20.645 1.975 ( 6.151 3.551 5.041) 8.710 2.667 ( 10.243 5.914 -1.312) 11.901 2.779 ( 2.870 1.657 -2.237) 3.998 3.828 ( 27.316 15.771 6.795) 32.265 4.943 ( 6.041 3.488 -15.833) 17.301 5.758 ( 1.162 0.671 -1.881) 2.310 5.816 ( 5.214 3.010 0.660) 6.057 8.116 ( -50.104 -28.928 -5.705) 58.136 10.521 ( -5.121 -2.957 -3.436) 6.839 11.326 ( -18.667 -10.778 12.202) 24.769 11.746 ( -11.227 -6.482 -3.765) 13.500 12.040 ( -1.574 -0.908 2.300) 2.931 13.973 ( 35.655 20.585 -3.994) 41.364 15.412 ( 1.768 1.021 -2.618) 3.320 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.805 ( 11.385 6.573 6.346) 14.598 2.113 ( 6.052 3.494 -0.681) 7.022 2.895 ( 7.097 4.098 0.846) 8.239 2.930 ( 11.799 6.812 -7.393) 15.502 4.344 ( 15.797 9.121 2.620) 18.428 5.170 ( 14.869 8.585 -6.360) 18.310 5.810 ( 4.132 2.386 -7.290) 8.712 5.965 ( 7.702 4.447 0.350) 8.900 7.239 ( -26.493 -15.296 -14.215) 33.733 10.366 ( -8.456 -4.882 -2.661) 10.121 10.823 ( -24.894 -14.372 17.820) 33.820 11.464 ( -13.449 -7.765 -6.670) 16.901 12.007 ( -1.128 -0.651 1.917) 2.318 14.581 ( 18.090 10.444 -3.997) 21.268 15.436 ( 0.777 0.449 1.174) 1.478 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.046 ( 8.791 5.076 -4.066) 10.935 2.252 ( 6.124 3.536 -3.222) 7.771 3.088 ( 9.449 5.455 1.493) 11.012 3.165 ( 8.416 4.859 -9.399) 13.520 4.537 ( 2.649 1.530 -5.042) 5.898 5.587 ( 19.884 11.480 3.936) 23.295 5.973 ( 10.054 5.805 -14.616) 18.666 6.158 ( 9.021 5.208 0.252) 10.420 6.905 ( -3.515 -2.029 -16.170) 16.671 10.144 ( -10.806 -6.239 -1.608) 12.581 10.228 ( -26.488 -15.293 20.379) 36.753 11.137 ( -15.195 -8.773 -7.038) 18.905 11.991 ( -0.317 -0.183 1.300) 1.350 14.801 ( 1.564 0.903 -8.751) 8.936 15.488 ( 4.482 2.588 9.285) 10.630 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.185 ( 3.453 1.993 -9.545) 10.344 2.382 ( 4.985 2.878 -3.351) 6.660 3.307 ( 9.402 5.428 0.602) 10.873 3.322 ( 5.805 3.351 -9.738) 11.821 4.523 ( -3.042 -1.756 -8.711) 9.393 6.011 ( 15.071 8.701 -4.350) 17.938 6.238 ( 13.860 8.002 -2.679) 16.227 6.362 ( 8.574 4.950 0.470) 9.912 7.012 ( 10.502 6.063 -15.144) 19.401 9.666 ( -21.500 -12.413 20.321) 32.083 9.892 ( -10.871 -6.277 -0.517) 12.564 10.777 ( -16.322 -9.423 -6.541) 19.949 11.992 ( 0.313 0.181 0.522) 0.635 14.717 ( -7.162 -4.135 -9.495) 12.592 15.620 ( 6.230 3.597 11.261) 13.363 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.220 ( 0.073 0.042 -11.368) 11.369 2.468 ( 2.380 1.374 -2.147) 3.488 3.442 ( 4.694 2.710 -10.540) 11.852 3.499 ( 7.211 4.163 -0.667) 8.353 4.427 ( -4.841 -2.795 -8.701) 10.342 6.195 ( 2.294 1.324 -5.133) 5.776 6.533 ( 6.185 3.571 0.749) 7.181 6.611 ( 16.040 9.261 7.117) 19.841 7.264 ( 9.454 5.458 -12.633) 16.696 9.319 ( -7.478 -4.318 15.700) 17.918 9.670 ( -8.103 -4.678 0.453) 9.367 10.406 ( -15.801 -9.123 -6.334) 19.314 12.002 ( 0.512 0.296 -0.275) 0.652 14.537 ( -7.662 -4.424 -7.652) 11.697 15.749 ( 4.933 2.848 8.950) 10.609 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.202 ( -1.530 -0.883 -10.574) 10.720 2.483 ( -1.197 -0.691 -0.176) 1.393 3.523 ( 2.073 1.197 -13.282) 13.496 3.623 ( 3.455 1.995 -1.810) 4.381 4.326 ( -3.463 -2.000 -5.906) 7.133 6.153 ( -5.608 -3.238 6.152) 8.932 6.632 ( 2.238 1.292 0.855) 2.722 6.873 ( 6.064 3.501 7.278) 10.100 7.387 ( 1.133 0.654 -8.587) 8.687 9.351 ( 9.457 5.460 7.939) 13.501 9.542 ( -2.791 -1.612 1.004) 3.376 10.083 ( -11.937 -6.892 -7.073) 15.492 12.011 ( 0.224 0.129 -0.810) 0.850 14.397 ( -4.215 -2.433 -5.606) 7.424 15.846 ( 3.744 2.161 5.702) 7.156 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.149 ( -3.126 -1.805 -8.037) 8.811 2.411 ( -5.088 -2.937 2.377) 6.337 3.515 ( -3.078 -1.777 -16.770) 17.142 3.652 ( -0.920 -0.531 -2.743) 2.942 4.300 ( 1.696 0.979 -2.801) 3.418 5.968 ( -9.730 -5.618 13.793) 17.790 6.630 ( -2.386 -1.377 0.908) 2.901 6.872 ( -6.104 -3.524 7.791) 10.506 7.328 ( -6.034 -3.484 -8.073) 10.664 9.553 ( 3.732 2.155 0.609) 4.352 9.667 ( 15.616 9.016 8.804) 20.066 9.904 ( -2.174 -1.255 -11.977) 12.238 12.010 ( -0.387 -0.223 -0.751) 0.874 14.354 ( 0.324 0.187 -3.371) 3.392 15.924 ( 3.090 1.784 2.190) 4.186 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.060 ( -4.563 -2.634 -4.516) 6.939 2.255 ( -8.496 -4.905 5.512) 11.253 3.391 ( -7.361 -4.250 -17.075) 19.073 3.585 ( -4.779 -2.759 -3.456) 6.511 4.400 ( 6.471 3.736 -3.293) 8.166 5.759 ( -7.369 -4.254 13.184) 15.691 6.529 ( -6.254 -3.611 0.906) 7.279 6.606 ( -16.945 -9.783 8.774) 21.444 7.115 ( -12.485 -7.208 -9.434) 17.229 9.703 ( 9.082 5.244 -0.790) 10.517 9.874 ( 6.805 3.929 9.896) 12.636 10.141 ( 18.271 10.549 -10.940) 23.765 11.995 ( -0.859 -0.496 0.004) 0.992 14.400 ( 3.349 1.933 -0.718) 3.933 15.984 ( 2.027 1.170 -1.746) 2.920 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.956 ( -4.206 -2.428 0.038) 4.857 2.035 ( -10.475 -6.048 9.263) 15.235 3.199 ( -9.343 -5.394 -15.489) 18.876 3.445 ( -7.211 -4.163 -3.935) 9.210 4.554 ( 5.941 3.430 -4.077) 7.980 5.695 ( 3.086 1.782 3.361) 4.899 6.122 ( -24.903 -14.378 9.747) 30.362 6.360 ( -8.195 -4.731 0.523) 9.477 6.786 ( -15.445 -8.917 -8.418) 19.721 9.942 ( 11.317 6.534 -2.445) 13.295 10.117 ( 14.395 8.311 12.479) 20.785 10.567 ( 18.640 10.762 -8.675) 23.206 11.976 ( -0.665 -0.384 1.155) 1.387 14.481 ( 3.035 1.752 2.202) 4.139 16.005 ( -0.484 -0.280 -6.228) 6.253 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.796 ( -10.044 -5.799 13.561) 17.844 1.886 ( -1.723 -0.995 7.421) 7.683 2.964 ( -11.296 -6.522 -15.237) 20.057 3.271 ( -7.729 -4.462 -4.357) 9.932 4.628 ( -0.195 -0.113 -0.677) 0.713 5.500 ( -27.866 -16.088 7.259) 32.985 5.916 ( 12.237 7.065 -12.767) 19.044 6.171 ( -8.197 -4.733 -0.217) 9.468 6.501 ( -4.932 -2.848 -0.072) 5.696 10.194 ( 10.299 5.946 -3.559) 12.413 10.502 ( 18.705 10.799 16.823) 27.377 10.983 ( 17.898 10.333 -8.756) 22.445 11.970 ( 0.319 0.184 2.146) 2.177 14.505 ( -1.763 -1.018 4.580) 5.012 15.950 ( -4.566 -2.636 -10.667) 11.899 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.601 ( -6.596 -3.808 17.909) 19.461 1.874 ( 0.385 0.222 18.968) 18.974 2.693 ( -11.926 -6.885 -18.182) 22.808 3.106 ( -6.554 -3.784 -5.109) 9.132 4.439 ( -20.358 -11.753 12.219) 26.493 4.990 ( -12.014 -6.936 -5.695) 14.996 5.940 ( -7.223 -4.170 -12.410) 14.952 5.996 ( -6.996 -4.039 -0.815) 8.119 6.903 ( 37.388 21.586 -0.582) 43.175 10.397 ( 7.391 4.267 -3.887) 9.378 10.941 ( 19.331 11.161 17.229) 28.197 11.377 ( 16.547 9.553 -7.416) 20.495 11.992 ( 1.498 0.865 2.588) 3.113 14.357 ( -12.379 -7.147 4.598) 15.015 15.794 ( -8.899 -5.138 -13.014) 16.582 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.513 ( -1.023 -0.591 20.909) 20.943 1.875 ( -1.121 -0.647 28.475) 28.504 2.468 ( -6.532 -3.771 -18.392) 19.879 2.978 ( -4.794 -2.768 -6.386) 8.451 3.807 ( -30.627 -17.683 16.511) 39.030 4.877 ( -1.808 -1.044 -14.692) 14.839 5.787 ( -5.083 -2.934 -4.050) 7.131 5.856 ( -5.255 -3.034 -0.831) 6.125 7.996 ( 57.105 32.970 -0.659) 65.942 10.529 ( 4.341 2.506 -3.775) 6.275 11.353 ( 16.108 9.300 11.710) 21.979 11.726 ( 13.715 7.918 -3.342) 16.185 12.033 ( 1.933 1.116 2.586) 3.416 13.881 ( -30.684 -17.715 0.221) 35.431 15.569 ( -9.986 -5.765 -9.751) 15.101 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.550 ( 3.970 2.292 20.977) 21.472 1.805 ( -4.758 -2.747 21.500) 22.191 2.436 ( 3.646 2.105 1.072) 4.344 2.884 ( -3.605 -2.082 -7.703) 8.756 3.154 ( -25.031 -14.452 12.402) 31.452 4.844 ( -1.270 -0.733 -19.982) 20.036 5.717 ( -1.287 -0.743 0.064) 1.488 5.759 ( -3.186 -1.839 -0.272) 3.689 9.444 ( 67.714 39.095 0.947) 78.195 10.600 ( 2.008 1.160 -3.695) 4.363 11.638 ( 8.007 4.623 3.472) 9.877 11.981 ( 8.100 4.676 1.522) 9.476 12.071 ( 1.283 0.741 2.495) 2.902 12.935 ( -51.003 -29.447 -3.462) 58.995 15.382 ( -5.739 -3.313 -2.616) 7.124 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.520 ( 2.075 -0.461 21.119) 21.226 1.932 ( 6.955 5.984 18.432) 20.589 2.477 ( 7.036 -0.402 -8.117) 10.749 2.890 ( -2.918 8.468 -4.699) 10.114 3.640 ( 18.305 28.359 11.798) 35.756 4.883 ( 2.957 1.361 -16.827) 17.139 5.746 ( 0.607 2.178 -1.929) 2.972 5.818 ( 1.851 6.191 -0.068) 6.462 8.397 ( -30.592 -60.189 -1.637) 67.537 10.555 ( -2.248 -3.570 -3.637) 5.570 11.440 ( -9.400 -15.122 9.726) 20.289 11.809 ( -6.531 -11.894 -2.161) 13.740 12.043 ( -0.852 -1.865 2.483) 3.220 13.711 ( 24.938 37.503 -2.788) 45.124 15.454 ( -0.931 8.098 -5.376) 9.765 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.643 ( 10.440 2.535 10.067) 14.723 2.121 ( 4.902 10.531 9.617) 15.080 2.653 ( 13.512 -0.230 -6.837) 15.145 2.974 ( 1.407 10.810 -4.878) 11.943 4.227 ( 16.830 24.078 8.840) 30.678 4.986 ( 9.465 0.366 -10.909) 14.448 5.786 ( 1.701 3.377 -5.997) 7.090 5.946 ( 3.804 8.960 -0.129) 9.735 7.433 ( -23.593 -36.094 -9.534) 44.162 10.445 ( -5.859 -4.821 -3.120) 8.204 11.031 ( -18.263 -18.632 16.080) 30.647 11.550 ( -9.001 -13.236 -6.095) 17.128 12.014 ( -0.568 -1.167 2.274) 2.618 14.380 ( 20.394 17.914 -0.987) 27.162 15.491 ( -3.271 6.428 -4.409) 8.453 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.877 ( 12.655 2.377 -2.343) 13.087 2.297 ( 1.701 13.574 2.311) 13.874 2.901 ( 14.489 0.039 -1.499) 14.567 3.135 ( 4.700 10.369 -7.273) 13.510 4.571 ( 1.269 13.052 -0.679) 13.131 5.277 ( 22.510 2.605 1.075) 22.686 5.904 ( 6.211 7.939 -12.983) 16.436 6.098 ( 4.642 6.186 -1.224) 7.831 6.941 ( -6.105 -11.259 -13.327) 18.484 10.260 ( -9.447 -6.157 -1.837) 11.424 10.482 ( -22.952 -19.393 18.825) 35.458 11.244 ( -10.915 -14.218 -7.242) 19.332 12.003 ( -0.337 0.620 1.797) 1.931 14.750 ( 8.847 6.001 -3.608) 11.282 15.488 ( -1.871 4.120 2.317) 5.084 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.086 ( 8.852 1.554 -8.233) 12.189 2.441 ( -0.501 13.265 -2.343) 13.480 3.123 ( 11.791 -0.823 0.944) 11.857 3.324 ( 5.179 10.370 -8.356) 14.289 4.606 ( -5.414 4.914 -7.046) 10.154 5.715 ( 23.861 1.862 2.255) 24.040 6.135 ( 8.946 10.192 -11.949) 18.075 6.245 ( 9.017 2.904 -2.343) 9.759 6.957 ( 6.342 8.648 -11.601) 15.799 9.891 ( -21.789 -17.838 19.983) 34.529 10.027 ( -11.816 -6.031 -1.009) 13.305 10.900 ( -12.459 -14.915 -7.008) 20.659 12.014 ( -0.479 2.699 1.139) 2.969 14.802 ( -4.568 -0.677 -8.212) 9.421 15.545 ( 4.591 2.379 9.432) 10.756 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.203 ( 3.099 1.788 -9.603) 10.248 2.538 ( -2.325 11.124 -4.162) 12.102 3.294 ( 9.677 -1.495 0.388) 9.800 3.508 ( 4.003 10.487 -8.531) 14.099 4.523 ( -7.367 1.483 -8.812) 11.582 6.049 ( 15.848 -4.794 -3.717) 16.969 6.380 ( 7.298 6.185 -4.091) 10.404 6.496 ( 14.211 9.950 3.368) 17.672 7.214 ( 8.233 13.157 -11.397) 19.256 9.422 ( -13.711 -11.771 18.174) 25.628 9.781 ( -10.226 -5.093 -0.283) 11.428 10.532 ( -13.037 -15.017 -6.653) 20.970 12.036 ( -1.088 4.400 0.389) 4.549 14.652 ( -9.334 -2.284 -7.931) 12.459 15.660 ( 6.615 0.110 9.664) 11.712 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.240 ( -1.167 2.952 -9.337) 9.862 2.576 ( -4.683 8.263 -2.738) 9.885 3.423 ( 7.205 -2.021 -1.805) 7.698 3.654 ( 1.296 9.178 -9.405) 13.205 4.404 ( -6.869 0.176 -7.562) 10.217 6.183 ( 4.634 -3.286 1.632) 5.911 6.478 ( 3.926 -4.033 -1.037) 5.724 6.836 ( 10.401 10.537 7.462) 16.580 7.418 ( 1.346 8.971 -9.667) 13.256 9.256 ( 3.090 -2.076 11.476) 12.065 9.599 ( -6.022 -2.704 0.456) 6.617 10.177 ( -11.180 -13.755 -6.999) 19.057 12.059 ( -2.034 5.322 -0.284) 5.704 14.484 ( -7.718 -0.894 -6.126) 9.894 15.761 ( 6.193 -1.682 7.149) 9.607 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.227 ( -4.216 3.825 -7.939) 9.769 2.535 ( -7.761 5.077 0.366) 9.282 3.485 ( 2.764 -3.560 -5.687) 7.256 3.720 ( -2.989 6.679 -10.628) 12.904 4.321 ( -2.680 1.478 -4.067) 5.090 6.131 ( -9.241 1.159 11.064) 14.462 6.463 ( 5.281 -14.498 -0.175) 15.430 7.008 ( -1.177 7.480 8.255) 11.202 7.426 ( -6.433 2.456 -8.370) 10.839 9.444 ( 14.098 2.990 6.956) 16.002 9.547 ( 2.113 2.446 0.342) 3.250 9.911 ( -4.995 -10.019 -9.126) 14.444 12.068 ( -3.103 5.290 -0.567) 6.159 14.390 ( -3.516 1.767 -4.085) 5.671 15.841 ( 5.808 -2.744 4.014) 7.574 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.166 ( -7.244 3.192 -5.997) 9.931 2.418 ( -10.458 3.439 4.268) 11.808 3.432 ( -3.547 -5.809 -10.318) 12.361 3.684 ( -6.515 3.205 -9.119) 11.656 4.364 ( 3.392 5.603 -2.765) 7.109 5.935 ( -13.924 2.268 14.453) 20.197 6.357 ( 1.982 -20.542 1.086) 20.665 6.940 ( -13.848 5.154 7.054) 16.374 7.270 ( -11.257 -2.437 -8.923) 14.570 9.602 ( 7.528 2.369 2.130) 8.174 9.751 ( 8.138 -1.998 10.225) 13.220 9.927 ( 15.523 5.501 -15.495) 22.613 12.056 ( -3.868 4.419 -0.194) 5.876 14.397 ( 0.534 4.189 -1.719) 4.559 15.906 ( 5.395 -3.564 0.535) 6.488 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.037 ( -9.332 -0.571 -3.675) 10.046 2.269 ( -12.360 7.029 8.575) 16.605 3.265 ( -7.326 -7.966 -12.665) 16.659 3.574 ( -8.688 1.059 -6.691) 11.017 4.519 ( 5.411 8.576 -4.344) 11.032 5.760 ( -8.137 3.809 9.209) 12.866 6.111 ( -5.190 -24.604 4.340) 25.517 6.665 ( -20.672 1.357 1.718) 20.788 7.009 ( -15.932 -2.344 -6.986) 17.553 9.801 ( 11.934 3.722 1.556) 12.597 9.909 ( 13.615 0.452 7.055) 15.341 10.330 ( 20.066 8.451 -9.099) 23.597 12.027 ( -3.743 3.150 0.746) 4.949 14.473 ( 2.114 5.422 1.017) 5.907 15.947 ( 3.933 -4.862 -3.443) 7.138 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.853 ( -9.089 -3.647 0.423) 9.802 2.147 ( -13.261 12.816 12.785) 22.440 3.044 ( -8.231 -9.412 -13.736) 18.575 3.412 ( -10.543 -0.272 -5.501) 11.895 4.669 ( 0.927 8.635 -3.556) 9.384 5.680 ( -15.331 -23.583 5.112) 28.589 5.801 ( 6.114 6.347 -0.407) 8.822 6.318 ( -16.744 -4.317 -4.683) 17.915 6.715 ( -16.777 2.188 -2.152) 17.056 10.059 ( 12.284 4.907 -1.301) 13.292 10.219 ( 20.723 2.160 13.118) 24.621 10.751 ( 19.656 7.823 -8.629) 22.848 11.998 ( -2.434 2.004 1.787) 3.624 14.547 ( -0.419 5.134 3.652) 6.314 15.933 ( 0.808 -6.868 -7.686) 10.340 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.674 ( -7.860 -2.406 6.938) 10.756 2.071 ( -11.538 14.625 18.249) 26.078 2.802 ( -9.552 -8.703 -16.324) 20.820 3.221 ( -10.096 -1.690 -5.365) 11.557 4.682 ( -10.806 5.834 3.804) 12.857 5.138 ( -18.317 -18.278 2.604) 26.007 5.990 ( -3.797 -1.961 -17.164) 17.688 6.076 ( -1.420 -1.360 -0.737) 2.100 6.630 ( 8.328 12.183 0.833) 14.781 10.292 ( 9.673 3.694 -3.216) 10.842 10.635 ( 24.211 2.839 17.323) 29.905 11.152 ( 18.834 6.639 -8.304) 21.627 11.989 ( -0.353 1.190 2.422) 2.721 14.524 ( -8.353 3.240 4.933) 10.227 15.832 ( -3.547 -8.830 -10.991) 14.537 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.553 ( -5.054 0.760 14.515) 15.388 2.024 ( -9.394 10.413 24.213) 27.981 2.570 ( -9.009 -3.615 -18.865) 21.216 3.048 ( -7.545 -2.976 -5.811) 9.977 4.257 ( -33.253 -5.762 15.104) 36.974 4.909 ( -2.365 -0.496 -11.425) 11.678 5.831 ( -5.098 -4.469 -7.273) 9.943 5.969 ( -9.326 -0.826 -1.633) 9.504 7.299 ( 46.970 15.402 -4.154) 49.605 10.457 ( 6.680 1.511 -3.588) 7.732 11.073 ( 23.275 2.267 15.895) 28.276 11.517 ( 17.161 4.450 -6.243) 18.795 12.008 ( 1.432 0.548 2.555) 2.980 14.283 ( -23.299 0.488 2.675) 23.457 15.648 ( -7.088 -8.801 -10.634) 15.517 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.714 ( 9.728 5.024 1.024) 10.996 2.333 ( 13.242 9.503 19.480) 25.399 2.701 ( 5.668 4.984 -15.521) 17.258 3.180 ( 3.151 10.696 -6.538) 12.926 4.737 ( 5.489 26.397 10.138) 28.805 4.963 ( 9.558 -2.248 -6.375) 11.706 5.917 ( 2.683 10.152 -12.539) 16.355 6.090 ( 1.898 2.028 -3.149) 4.199 6.853 ( -0.306 -17.872 -6.613) 19.059 10.323 ( -5.563 -7.903 -2.325) 9.940 10.622 ( -17.182 -21.865 17.480) 32.845 11.242 ( -7.371 -17.570 -7.648) 20.531 12.005 ( 0.710 0.415 2.308) 2.450 14.628 ( 11.900 7.114 2.807) 14.146 15.634 ( -7.428 7.265 -6.796) 12.415 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.947 ( 10.643 5.147 -6.838) 13.657 2.598 ( 1.658 16.286 5.806) 17.369 2.876 ( 13.699 -2.661 -2.869) 14.247 3.356 ( 4.163 11.913 -8.062) 14.975 4.816 ( -9.803 10.748 -4.278) 15.163 5.308 ( 23.244 0.782 2.630) 23.406 6.087 ( 5.920 0.489 -8.996) 10.780 6.154 ( 6.802 11.086 -9.111) 15.881 6.915 ( 8.846 7.953 -5.220) 12.990 10.048 ( -17.488 -18.618 15.761) 30.014 10.156 ( -11.616 -9.808 0.774) 15.223 10.922 ( -9.450 -18.025 -7.658) 21.745 12.039 ( 1.123 3.042 1.839) 3.728 14.807 ( 4.407 -0.176 -1.055) 4.535 15.571 ( -5.002 3.703 0.691) 6.262 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.153 ( 6.864 5.619 -8.018) 11.958 2.720 ( -3.611 13.703 -6.889) 15.756 3.090 ( 12.830 -1.538 8.436) 15.432 3.549 ( 4.364 12.095 -10.070) 16.331 4.717 ( -10.976 6.082 -7.090) 14.413 5.646 ( 20.283 -8.597 -3.008) 22.234 6.300 ( 15.534 7.309 3.753) 17.573 6.411 ( 5.406 14.523 -11.657) 19.391 7.198 ( 9.945 13.706 -6.315) 18.073 9.549 ( -17.044 -16.079 17.804) 29.428 9.902 ( -10.162 -6.903 -1.331) 12.357 10.568 ( -10.808 -18.319 -7.376) 22.513 12.097 ( 0.425 5.607 1.235) 5.757 14.777 ( -5.720 -1.715 -5.247) 7.950 15.565 ( 2.364 -0.494 6.815) 7.230 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.286 ( 1.663 6.710 -6.887) 9.758 2.763 ( -5.178 10.280 -8.149) 14.103 3.266 ( 9.097 -0.967 8.963) 12.807 3.733 ( 2.500 12.688 -11.681) 17.426 4.572 ( -11.068 3.235 -8.074) 14.077 5.860 ( 17.995 -12.923 -1.579) 22.210 6.538 ( -1.987 9.451 -3.580) 10.300 6.710 ( 15.493 11.276 6.190) 20.137 7.472 ( 5.619 12.027 -8.144) 15.574 9.222 ( -5.398 -8.088 13.566) 16.691 9.684 ( -7.906 -4.956 -0.495) 9.344 10.204 ( -10.490 -17.832 -7.499) 22.006 12.156 ( -1.207 7.381 0.588) 7.503 14.632 ( -9.078 0.397 -5.348) 10.544 15.619 ( 6.115 -4.225 7.311) 10.426 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.348 ( -2.666 7.816 -5.838) 10.113 2.740 ( -7.755 7.158 -4.263) 11.382 3.378 ( 5.733 -2.480 5.587) 8.380 3.868 ( -2.295 13.144 -13.720) 19.139 4.424 ( -7.925 1.628 -6.085) 10.124 6.006 ( 14.308 -14.102 1.989) 20.187 6.489 ( -11.470 5.131 2.166) 12.751 7.018 ( 8.242 8.089 9.672) 15.064 7.577 ( -4.673 6.586 -8.311) 11.588 9.236 ( 10.677 -0.091 7.741) 13.188 9.558 ( -2.327 -1.579 -0.407) 2.841 9.884 ( -6.767 -15.482 -8.772) 19.038 12.194 ( -3.276 7.834 0.089) 8.492 14.508 ( -7.072 3.573 -3.784) 8.781 15.681 ( 7.215 -6.404 5.319) 11.016 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.346 ( -6.856 7.491 -5.414) 11.508 2.646 ( -9.938 5.563 1.206) 11.453 3.402 ( 0.826 -4.664 1.122) 4.868 3.881 ( -9.528 9.271 -15.268) 20.245 4.387 ( 0.470 5.607 -2.859) 6.311 6.049 ( 8.036 -17.249 2.894) 19.248 6.278 ( -17.207 4.017 8.111) 19.443 7.133 ( -2.810 4.871 9.355) 10.915 7.463 ( -11.902 1.480 -9.289) 15.170 9.456 ( 10.621 -2.118 9.882) 14.661 9.606 ( 6.742 1.096 0.868) 6.885 9.735 ( 7.063 -4.946 -15.508) 17.744 12.195 ( -5.173 6.836 0.050) 8.573 14.470 ( -3.160 6.262 -1.827) 7.248 15.739 ( 7.535 -7.407 2.641) 10.891 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.242 ( -11.838 3.558 -5.279) 13.441 2.546 ( -9.602 9.484 6.287) 14.889 3.305 ( -5.513 -6.782 -3.762) 9.516 3.760 ( -10.972 3.883 -12.009) 16.724 4.529 ( 5.032 11.395 -3.785) 13.019 5.910 ( -0.706 -23.647 -2.047) 23.746 6.045 ( -15.852 8.197 13.770) 22.541 6.986 ( -16.334 -1.519 0.960) 16.433 7.259 ( -13.195 2.259 -5.084) 14.320 9.575 ( 11.798 -6.303 9.544) 16.432 9.725 ( 9.484 1.701 -2.059) 9.853 10.052 ( 20.694 5.874 -10.185) 23.800 12.155 ( -6.110 4.842 0.609) 7.820 14.517 ( 0.199 7.760 0.345) 7.770 15.788 ( 6.850 -8.157 -0.404) 10.659 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.041 ( -13.206 1.329 -4.724) 14.089 2.501 ( -10.511 15.077 11.051) 21.446 3.096 ( -9.017 -8.902 -8.696) 15.367 3.597 ( -10.854 0.690 -8.489) 13.797 4.741 ( 4.012 13.546 -4.991) 14.984 5.618 ( -6.158 -23.025 -0.893) 23.851 5.898 ( -9.330 8.425 7.789) 14.789 6.612 ( -21.288 -5.499 -7.644) 23.278 7.041 ( -16.449 4.406 -0.707) 17.044 9.792 ( 19.528 -4.171 12.078) 23.337 9.946 ( 12.897 2.775 -1.695) 13.300 10.469 ( 21.066 5.477 -8.672) 23.430 12.091 ( -5.460 2.720 1.472) 6.275 14.610 ( 0.858 8.164 2.469) 8.572 15.802 ( 4.594 -9.344 -3.611) 11.020 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.847 ( -11.447 2.851 -3.636) 12.344 2.460 ( -13.808 17.026 18.580) 28.736 2.858 ( -7.540 -8.681 -15.068) 18.954 3.398 ( -11.846 -1.519 -6.825) 13.756 4.894 ( -1.601 12.870 -3.988) 13.568 5.230 ( -15.107 -19.048 5.114) 24.843 5.953 ( 5.575 7.788 -5.980) 11.292 6.212 ( -17.749 -5.031 -10.089) 21.027 6.814 ( -14.018 6.097 -0.410) 15.292 10.111 ( 17.073 -0.203 6.049) 18.114 10.220 ( 20.496 -1.608 7.869) 22.013 10.871 ( 20.322 4.319 -8.283) 22.366 12.033 ( -3.343 1.197 2.117) 4.134 14.678 ( -2.939 7.639 3.750) 9.003 15.752 ( 1.031 -10.543 -6.233) 12.291 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.088 ( 8.912 9.126 -6.430) 14.284 2.811 ( 15.316 -2.863 4.078) 16.106 2.919 ( -1.170 15.056 -0.063) 15.102 3.589 ( 4.935 11.521 -9.465) 15.706 4.939 ( -2.924 -0.478 -4.240) 5.173 5.323 ( 4.656 3.062 -4.082) 6.908 6.091 ( 14.884 4.533 4.296) 16.141 6.496 ( 5.133 19.900 -11.581) 23.590 7.136 ( 12.122 12.109 -1.669) 17.215 9.681 ( -17.142 -16.731 15.513) 28.538 9.969 ( -7.063 -10.117 -2.157) 12.526 10.546 ( -8.672 -19.904 -8.147) 23.189 12.120 ( 3.080 4.990 1.681) 6.100 14.760 ( 4.233 -3.897 0.760) 5.804 15.620 ( -8.081 1.074 -0.265) 8.156 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.307 ( 5.417 9.660 -5.421) 12.331 2.898 ( 0.081 2.634 -16.938) 17.141 3.122 ( 7.647 5.722 21.071) 23.135 3.801 ( 5.224 13.683 -11.342) 18.524 4.826 ( -11.634 4.017 -5.546) 13.500 5.441 ( 13.486 -10.112 -5.489) 17.727 6.471 ( 18.076 9.269 8.906) 22.181 6.735 ( 0.741 17.404 -7.446) 18.944 7.446 ( 10.479 10.877 -4.346) 15.716 9.284 ( -12.206 -10.230 12.557) 20.280 9.753 ( -7.244 -8.081 -1.340) 10.935 10.191 ( -9.720 -19.726 -8.199) 23.470 12.224 ( 1.854 6.938 1.158) 7.274 14.747 ( -2.588 -0.884 -2.173) 3.493 15.523 ( -1.418 -3.784 4.367) 5.950 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.456 ( 0.677 10.036 -4.426) 10.990 2.898 ( -3.625 2.971 -12.757) 13.591 3.262 ( 5.597 0.417 17.105) 18.002 4.023 ( 2.584 16.710 -11.363) 20.372 4.638 ( -13.984 3.108 -7.027) 15.956 5.579 ( 16.465 -15.035 -2.611) 22.449 6.723 ( -3.197 8.877 2.095) 9.665 6.933 ( 8.910 10.787 8.560) 16.402 7.671 ( 3.132 8.138 -6.303) 10.759 9.115 ( 0.951 -2.676 7.118) 7.663 9.584 ( -4.262 -5.051 -0.892) 6.669 9.844 ( -8.174 -18.285 -8.722) 21.846 12.308 ( -0.657 7.504 0.638) 7.560 14.680 ( -6.777 4.730 -2.427) 8.613 15.494 ( 4.836 -8.431 5.249) 11.046 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.526 ( -4.037 9.483 -4.694) 11.326 2.832 ( -6.580 2.253 -5.690) 8.986 3.327 ( 3.161 -2.595 11.643) 12.340 4.175 ( -7.813 17.006 -13.574) 23.120 4.465 ( -5.630 2.857 -4.171) 7.567 5.676 ( 13.297 -18.630 -2.046) 22.980 6.634 ( -14.798 8.721 6.815) 18.479 7.150 ( 5.515 4.628 10.813) 12.991 7.679 ( -8.822 4.370 -6.905) 12.026 9.239 ( 11.500 -0.231 5.916) 12.934 9.532 ( 2.772 -1.103 -2.263) 3.744 9.593 ( -0.967 -12.916 -10.908) 16.933 12.342 ( -3.667 6.493 0.349) 7.465 14.627 ( -6.574 8.315 -1.077) 10.654 15.515 ( 8.183 -10.184 3.832) 13.615 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.478 ( -10.420 4.719 -5.412) 12.654 2.759 ( -5.690 6.406 -0.114) 8.569 3.309 ( -1.518 -4.517 7.385) 8.789 4.042 ( -16.254 5.734 -13.477) 21.879 4.570 ( 4.497 13.283 -3.112) 14.365 5.640 ( 5.603 -21.546 -4.032) 22.625 6.441 ( -17.814 10.268 11.617) 23.617 7.165 ( -6.438 -2.480 4.958) 8.496 7.516 ( -13.109 4.658 -6.097) 15.189 9.330 ( 6.901 -9.393 7.567) 13.897 9.592 ( 7.209 -0.055 -2.847) 7.751 9.750 ( 19.194 2.923 -10.653) 22.146 12.310 ( -6.178 4.317 0.544) 7.556 14.625 ( -3.482 8.752 0.280) 9.423 15.565 ( 8.754 -9.522 1.939) 13.079 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.292 ( -13.529 1.613 -5.014) 14.518 2.763 ( -4.618 11.253 0.897) 12.197 3.175 ( -8.207 -6.095 4.545) 11.187 3.814 ( -13.911 1.152 -11.556) 18.122 4.797 ( 5.104 13.713 -3.727) 15.100 5.470 ( -0.901 -18.305 -5.643) 19.176 6.244 ( -17.580 11.348 11.069) 23.672 6.891 ( -17.674 -7.103 -6.290) 20.059 7.348 ( -13.786 5.653 -1.602) 14.986 9.422 ( 15.035 -8.036 10.519) 20.032 9.763 ( 11.165 1.142 -2.006) 11.401 10.144 ( 21.900 3.432 -9.018) 23.931 12.224 ( -7.080 1.888 1.139) 7.416 14.678 ( 0.123 7.476 1.043) 7.549 15.612 ( 6.769 -8.400 0.355) 10.794 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.512 ( 4.905 10.425 -4.577) 12.397 2.887 ( 4.869 -1.965 -10.084) 11.369 3.237 ( 0.023 4.289 16.808) 17.347 4.090 ( 8.178 15.430 -10.744) 20.504 4.816 ( 1.295 -5.932 -2.982) 6.764 5.318 ( -5.505 -1.875 -7.542) 9.524 6.648 ( 16.313 8.612 10.462) 21.206 7.045 ( -2.888 12.325 0.825) 12.686 7.626 ( 10.463 7.840 -3.793) 13.613 9.161 ( -8.598 -2.118 5.750) 10.558 9.596 ( -4.302 -7.408 -1.414) 8.683 9.802 ( -8.438 -19.191 -9.215) 22.900 12.353 ( 3.188 5.657 0.780) 6.540 14.755 ( 3.649 1.836 0.060) 4.085 15.422 ( -6.623 -6.043 3.042) 9.468 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.658 ( 0.214 9.753 -5.320) 11.111 2.896 ( -0.919 -2.482 -11.748) 12.043 3.269 ( 1.417 0.020 19.896) 19.947 4.373 ( 5.250 18.002 -7.661) 20.257 4.680 ( -13.767 0.797 -5.399) 14.809 5.281 ( 9.920 -14.680 -6.708) 18.945 6.890 ( -1.321 8.263 6.315) 10.484 7.088 ( 2.512 3.603 9.524) 10.488 7.806 ( 0.947 5.822 -2.379) 6.360 9.118 ( 3.033 2.936 0.028) 4.221 9.466 ( -2.607 -11.281 -5.622) 12.871 9.528 ( -3.351 -8.356 -5.075) 10.335 12.432 ( -0.169 4.569 0.480) 4.597 14.822 ( -3.394 9.643 0.279) 10.227 15.293 ( 2.791 -11.676 3.631) 12.542 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.676 ( -7.562 4.008 -6.490) 10.741 2.857 ( -0.891 1.576 -7.594) 7.807 3.280 ( 0.607 -1.894 17.269) 17.383 4.396 ( -18.945 2.593 -9.179) 21.211 4.631 ( 4.756 14.459 -3.352) 15.586 5.309 ( 10.209 -16.386 -7.316) 20.646 6.810 ( -13.622 8.501 9.052) 18.433 7.166 ( 2.326 -3.329 7.767) 8.765 7.769 ( -9.578 4.461 -2.545) 10.869 9.183 ( 0.677 -5.579 1.402) 5.792 9.436 ( 12.295 -1.774 -9.386) 15.570 9.521 ( 5.992 -0.249 -3.063) 6.734 12.432 ( -3.815 2.397 0.453) 4.528 14.808 ( -7.971 8.292 0.974) 11.543 15.309 ( 10.300 -8.939 2.865) 13.936 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 308 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.815 ( -2.494 -4.989 -8.845) 10.457 2.815 ( 2.494 4.989 -8.845) 10.457 3.266 ( -0.000 -0.000 21.208) 21.208 4.649 ( -2.462 -4.923 -3.313) 6.424 4.649 ( 2.461 4.923 -3.313) 6.424 5.080 ( 0.000 -0.000 -12.559) 12.559 7.048 ( -3.369 -6.738 8.189) 11.127 7.048 ( 3.369 6.738 8.189) 11.127 7.877 ( 0.000 -0.000 1.269) 1.269 9.229 ( -3.729 -7.458 -6.434) 10.532 9.229 ( 3.729 7.458 -6.434) 10.532 9.475 ( -0.000 -0.000 -1.855) 1.855 12.478 ( -0.000 -0.000 0.390) 0.390 15.048 ( -5.715 -11.431 2.209) 12.970 15.048 ( 5.715 11.431 2.209) 12.970 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.881 ( 0.000 0.000 0.000) 0.000 1.881 ( 0.000 0.000 0.000) 0.000 2.707 ( 0.000 -0.000 0.000) 0.000 2.707 ( -0.000 -0.000 0.000) 0.000 2.931 ( 0.000 -0.000 0.000) 0.000 4.547 ( 0.000 0.000 0.000) 0.000 5.719 ( 0.000 0.000 0.000) 0.000 5.719 ( 0.000 -0.000 0.000) 0.000 10.584 ( 0.000 0.000 0.000) 0.000 10.584 ( 0.000 -0.000 0.000) 0.000 11.613 ( 0.000 -0.000 0.000) 0.000 12.072 ( 0.000 0.000 0.000) 0.000 12.113 ( 0.000 0.000 0.000) 0.000 12.113 ( 0.000 -0.000 0.000) 0.000 15.325 ( 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.873 ( -0.422 -0.244 -8.337) 8.351 1.944 ( 5.000 2.887 10.786) 12.234 2.478 ( -9.215 -5.320 -7.512) 13.025 2.740 ( 2.899 1.674 4.468) 5.583 3.348 ( 25.586 14.772 -0.007) 29.544 4.591 ( 3.749 2.164 -0.270) 4.337 5.726 ( 0.596 0.344 -0.568) 0.892 5.748 ( 2.554 1.475 0.757) 3.045 9.455 ( -66.311 -38.285 -0.462) 76.571 10.561 ( -2.033 -1.174 -0.059) 2.348 11.677 ( -4.157 -2.400 -0.149) 4.802 11.992 ( -10.409 -6.009 0.462) 12.028 12.098 ( -1.220 -0.704 -0.030) 1.409 12.904 ( 50.794 29.326 -0.467) 58.654 15.352 ( 2.362 1.364 0.570) 2.786 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.878 ( 1.286 0.743 -13.031) 13.115 2.033 ( 0.659 0.381 22.338) 22.351 2.412 ( 5.049 2.915 -21.151) 21.939 2.836 ( 5.432 3.136 6.389) 8.953 3.977 ( 27.794 16.047 2.318) 32.178 4.715 ( 7.565 4.367 -2.608) 9.116 5.745 ( 1.051 0.607 0.478) 1.304 5.835 ( 5.089 2.938 1.075) 5.973 8.022 ( -56.297 -32.503 -3.096) 65.080 10.486 ( -4.636 -2.677 0.205) 5.358 11.506 ( -10.249 -5.917 1.404) 11.917 11.657 ( -18.310 -10.572 -1.195) 21.177 12.062 ( -1.788 -1.032 -0.171) 2.072 13.904 ( 34.855 20.124 -2.253) 40.310 15.431 ( 4.508 2.602 3.879) 6.492 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.944 ( 4.499 2.598 -13.915) 14.853 2.001 ( -1.668 -0.963 9.025) 9.228 2.646 ( 12.740 7.355 -14.713) 20.805 2.984 ( 7.467 4.311 6.223) 10.633 4.460 ( 11.107 6.413 6.459) 14.360 5.027 ( 22.230 12.834 -6.736) 26.538 5.773 ( 1.179 0.681 3.348) 3.615 5.978 ( 7.372 4.256 0.849) 8.554 6.996 ( -32.006 -18.479 -8.763) 37.982 10.346 ( -7.698 -4.445 0.797) 8.925 11.145 ( -22.869 -13.204 11.689) 28.879 11.267 ( -13.684 -7.900 -10.862) 19.174 12.024 ( -1.466 -0.846 -0.402) 1.740 14.466 ( 14.872 8.586 -5.925) 18.166 15.558 ( 6.592 3.806 9.366) 12.069 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.991 ( 0.742 0.428 -2.369) 2.519 2.076 ( 6.870 3.967 -12.344) 14.673 2.917 ( 10.298 5.945 -9.569) 15.263 3.168 ( 8.527 4.923 5.210) 11.139 4.543 ( -1.266 -0.731 4.414) 4.650 5.610 ( 23.227 13.410 -1.927) 26.889 5.805 ( 5.069 2.926 -1.742) 6.107 6.165 ( 8.812 5.087 0.342) 10.181 6.617 ( -2.216 -1.279 -10.771) 11.071 10.141 ( -10.128 -5.848 1.319) 11.769 10.589 ( -24.831 -14.336 12.093) 31.118 10.949 ( -14.641 -8.453 -9.061) 19.181 11.999 ( -0.657 -0.379 -0.530) 0.925 14.627 ( 0.707 0.408 -7.303) 7.349 15.714 ( 6.572 3.794 11.630) 13.887 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.023 ( 1.782 1.029 -6.004) 6.347 2.239 ( 7.002 4.043 -9.436) 12.426 3.110 ( 7.056 4.074 -6.166) 10.217 3.360 ( 8.026 4.634 3.912) 10.060 4.463 ( -4.929 -2.846 2.262) 6.125 5.834 ( 7.220 4.168 -8.921) 12.210 6.252 ( 23.124 13.351 -1.151) 26.727 6.367 ( 8.607 4.969 -0.049) 9.939 6.762 ( 11.919 6.882 -6.910) 15.400 9.901 ( -10.491 -6.057 1.348) 12.189 10.057 ( -20.946 -12.093 15.645) 28.805 10.600 ( -15.918 -9.190 -9.401) 20.645 11.993 ( 0.019 0.011 -0.421) 0.422 14.561 ( -5.363 -3.096 -5.597) 8.347 15.838 ( 4.121 2.379 9.534) 10.656 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.060 ( 1.338 0.773 -4.114) 4.395 2.379 ( 5.057 2.919 -5.847) 8.263 3.251 ( 5.342 3.084 -3.628) 7.156 3.520 ( 5.782 3.338 2.435) 7.107 4.347 ( -4.806 -2.775 0.325) 5.559 6.027 ( 8.522 4.920 -11.150) 14.871 6.540 ( 6.303 3.639 -0.130) 7.279 6.708 ( 16.302 9.412 0.714) 18.838 7.055 ( 12.121 6.998 -5.093) 14.894 9.679 ( -11.396 -6.580 17.968) 22.272 9.685 ( -7.987 -4.611 0.883) 9.265 10.235 ( -15.595 -9.004 -10.079) 20.637 11.997 ( 0.263 0.152 -0.197) 0.362 14.427 ( -5.667 -3.272 -3.210) 7.289 15.903 ( 1.726 0.996 5.833) 6.164 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.081 ( 0.490 0.283 -1.256) 1.377 2.459 ( 1.827 1.055 -1.971) 2.887 3.341 ( 2.199 1.270 -1.211) 2.814 3.612 ( 2.118 1.223 0.827) 2.582 4.265 ( -2.026 -1.170 -0.188) 2.347 6.174 ( 3.629 2.095 -4.761) 6.342 6.641 ( 2.306 1.331 -0.045) 2.663 6.966 ( 5.925 3.421 0.304) 6.849 7.257 ( 4.806 2.775 -2.276) 5.998 9.549 ( -0.998 -0.576 11.480) 11.537 9.557 ( -2.990 -1.726 0.281) 3.464 9.936 ( -8.888 -5.132 -7.484) 12.702 12.002 ( 0.134 0.078 -0.043) 0.161 14.331 ( -2.336 -1.349 -1.021) 2.884 15.925 ( 0.390 0.225 1.923) 1.975 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.837 ( -1.617 -2.801 0.000) 3.234 2.077 ( 5.449 9.438 0.000) 10.898 2.379 ( -1.283 -2.223 0.000) 2.566 2.802 ( 2.655 4.599 -0.000) 5.311 3.811 ( 16.854 29.191 0.000) 33.707 4.666 ( 2.961 5.128 0.000) 5.922 5.729 ( 0.047 0.081 0.000) 0.093 5.817 ( 3.121 5.405 0.000) 6.241 8.379 ( -35.102 -60.798 0.000) 70.204 10.516 ( -2.058 -3.564 0.000) 4.115 11.565 ( -5.090 -8.817 0.000) 10.181 11.764 ( -9.793 -16.962 -0.000) 19.586 12.069 ( -1.015 -1.758 0.000) 2.029 13.679 ( 23.440 40.599 0.000) 46.879 15.403 ( 2.114 3.661 0.000) 4.228 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.794 ( 2.056 -5.353 -3.024) 6.483 2.214 ( -4.572 14.510 7.880) 17.133 2.483 ( 12.412 4.160 -14.354) 19.427 2.921 ( 5.396 5.680 3.852) 8.730 4.393 ( 15.123 24.654 3.854) 29.178 4.806 ( 11.064 4.086 -4.050) 12.471 5.738 ( 1.577 -0.433 1.239) 2.052 5.951 ( 4.301 7.801 0.519) 8.923 7.295 ( -31.417 -36.204 -3.504) 48.063 10.415 ( -5.128 -4.714 0.300) 6.972 11.325 ( -14.496 -14.701 11.890) 23.824 11.363 ( -11.508 -16.455 -11.644) 23.211 12.037 ( -0.966 -1.083 -0.161) 1.460 14.337 ( 16.333 20.910 -2.599) 26.660 15.493 ( 4.369 3.457 4.130) 6.936 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.821 ( 6.491 -3.761 -5.106) 9.074 2.270 ( -6.047 16.644 -1.943) 17.815 2.770 ( 13.325 5.516 -11.582) 18.496 3.095 ( 7.299 7.049 5.541) 11.562 4.624 ( -3.910 9.369 5.063) 11.344 5.249 ( 28.175 8.072 -4.408) 29.638 5.785 ( 2.727 2.827 2.085) 4.447 6.080 ( 4.061 2.756 -0.662) 4.952 6.719 ( -9.834 -4.991 -7.756) 13.482 10.246 ( -8.444 -5.767 0.842) 10.260 10.807 ( -20.733 -20.724 8.634) 30.560 11.060 ( -11.025 -12.839 -7.102) 18.353 12.019 ( -0.850 0.702 -0.374) 1.164 14.639 ( 3.060 8.006 -6.017) 10.472 15.619 ( 6.890 1.992 9.069) 11.562 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.930 ( 7.419 0.496 -6.469) 9.855 2.337 ( -4.196 14.675 -6.143) 16.453 3.019 ( 9.478 5.724 -9.156) 14.368 3.290 ( 6.926 6.798 5.620) 11.214 4.573 ( -8.061 3.303 3.178) 9.273 5.700 ( 17.206 -0.980 -1.322) 17.285 5.953 ( 12.981 7.703 -8.569) 17.357 6.235 ( 12.779 5.425 2.238) 14.062 6.768 ( 3.910 14.914 -6.347) 16.673 10.022 ( -10.411 -6.237 1.149) 12.190 10.255 ( -19.873 -19.005 12.021) 30.011 10.726 ( -12.575 -13.879 -7.736) 20.263 12.021 ( -0.960 2.825 -0.421) 3.013 14.649 ( -5.631 1.525 -6.201) 8.514 15.749 ( 6.859 -0.432 9.721) 11.905 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.053 ( 3.446 4.428 -4.640) 7.281 2.417 ( -1.216 10.856 -6.280) 12.600 3.214 ( 5.705 7.620 -6.259) 11.393 3.454 ( 5.788 4.256 4.357) 8.402 4.446 ( -8.348 0.794 0.989) 8.444 5.942 ( 11.095 5.060 -6.854) 13.988 6.237 ( 16.144 -4.524 -7.878) 18.524 6.607 ( 16.272 13.809 5.789) 22.113 7.022 ( 6.010 16.120 -6.462) 18.377 9.785 ( -10.246 -7.808 4.652) 13.696 9.797 ( -13.067 -11.646 12.252) 21.366 10.362 ( -13.262 -14.633 -8.800) 21.621 12.038 ( -1.539 4.576 -0.260) 4.835 14.527 ( -8.077 -0.347 -4.256) 9.136 15.835 ( 5.011 -2.631 7.132) 9.105 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.125 ( -1.023 6.202 -1.793) 6.537 2.499 ( -0.660 8.081 -3.910) 9.002 3.357 ( 1.493 8.163 -3.045) 8.839 3.566 ( 4.049 1.054 2.253) 4.752 4.327 ( -5.790 0.490 -0.281) 5.817 6.164 ( 6.269 7.854 -5.397) 11.407 6.404 ( 12.080 -10.657 -4.224) 16.653 6.971 ( 9.124 12.911 4.659) 16.481 7.240 ( 3.292 9.958 -6.202) 12.184 9.548 ( -2.990 -6.381 16.300) 17.758 9.609 ( -5.744 -3.179 0.431) 6.579 10.007 ( -10.696 -13.873 -9.674) 20.012 12.055 ( -2.423 5.544 -0.079) 6.051 14.401 ( -6.192 0.753 -2.041) 6.563 15.873 ( 3.448 -3.950 3.597) 6.359 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.146 ( -3.448 5.971 0.000) 6.895 2.536 ( -3.443 5.963 0.000) 6.885 3.412 ( -3.596 6.229 -0.000) 7.192 3.607 ( 0.931 -1.612 0.000) 1.861 4.276 ( -1.316 2.279 0.000) 2.631 6.266 ( -4.048 7.012 0.000) 8.097 6.449 ( 9.518 -16.485 0.000) 19.035 7.122 ( -4.676 8.099 -0.000) 9.352 7.315 ( -1.829 3.169 0.000) 3.659 9.517 ( 1.247 -2.160 0.000) 2.494 9.548 ( 0.002 -0.003 0.000) 0.003 9.811 ( 3.962 -6.862 0.000) 7.924 12.062 ( -3.237 5.607 0.000) 6.474 14.349 ( -1.910 3.309 -0.000) 3.821 15.882 ( 2.616 -4.531 0.000) 5.232 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.745 ( 0.644 1.115 0.000) 1.287 2.487 ( 4.842 8.387 0.000) 9.685 2.610 ( 6.981 12.092 -0.000) 13.962 3.064 ( 5.008 8.674 0.000) 10.016 4.846 ( 1.858 3.218 0.000) 3.716 4.897 ( 12.296 21.297 0.000) 24.592 5.771 ( 2.863 4.960 0.000) 5.727 6.065 ( 0.783 1.356 0.000) 1.566 6.786 ( -6.389 -11.066 0.000) 12.778 10.294 ( -4.420 -7.656 0.000) 8.840 10.883 ( -14.952 -25.898 0.000) 29.904 11.088 ( -8.505 -14.731 -0.000) 17.010 12.030 ( 0.299 0.518 0.000) 0.598 14.658 ( 6.210 10.756 0.000) 12.419 15.561 ( 2.004 3.471 0.000) 4.008 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.841 ( 6.075 5.711 -2.908) 8.831 2.557 ( -4.266 10.066 0.344) 10.938 2.912 ( 11.791 11.043 -8.122) 18.082 3.247 ( 6.241 7.767 4.082) 10.768 4.803 ( -10.748 8.131 2.883) 13.782 5.300 ( 20.866 -2.171 -2.011) 21.075 5.947 ( 4.368 12.947 -4.290) 14.321 6.089 ( 8.102 2.666 1.955) 8.751 6.837 ( 5.216 13.224 -2.468) 14.429 10.112 ( -7.678 -7.996 0.440) 11.094 10.356 ( -16.844 -24.149 4.610) 29.801 10.772 ( -10.510 -16.139 -3.060) 19.501 12.057 ( 0.636 3.173 -0.174) 3.241 14.755 ( -2.437 3.368 -3.440) 5.397 15.633 ( 4.553 -0.323 4.848) 6.658 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.032 ( 6.505 9.273 -3.375) 11.819 2.575 ( -3.834 8.481 -2.609) 9.666 3.202 ( 7.771 13.604 -9.866) 18.515 3.409 ( 5.101 4.903 7.020) 9.967 4.658 ( -13.037 5.045 1.402) 14.049 5.597 ( 21.514 -9.110 -0.513) 23.369 6.142 ( 4.633 14.331 -13.521) 20.241 6.434 ( 18.034 12.663 8.245) 23.528 7.092 ( 5.833 16.316 -4.182) 17.825 9.854 ( -12.715 -17.866 7.683) 23.236 9.900 ( -10.396 -9.255 2.354) 14.116 10.415 ( -11.782 -17.283 -5.098) 21.529 12.109 ( -0.029 5.786 -0.176) 5.788 14.678 ( -7.960 1.363 -4.073) 9.045 15.701 ( 5.649 -4.216 5.937) 9.216 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.207 ( 1.780 10.391 -1.127) 10.602 2.607 ( -1.716 7.776 -3.960) 8.894 3.437 ( 3.265 14.253 -11.126) 18.374 3.518 ( 3.163 3.091 9.752) 10.708 4.484 ( -11.200 2.784 -0.442) 11.550 5.862 ( 21.110 -11.908 1.661) 24.294 6.346 ( 1.321 14.141 -13.457) 19.565 6.869 ( 16.503 12.949 8.421) 22.604 7.316 ( 2.546 12.965 -6.680) 14.805 9.524 ( -5.508 -12.799 13.681) 19.527 9.683 ( -7.501 -5.414 0.250) 9.255 10.039 ( -11.559 -17.688 -7.217) 22.328 12.162 ( -1.642 7.577 -0.052) 7.753 14.549 ( -8.606 2.707 -2.727) 9.425 15.739 ( 5.348 -6.951 4.159) 9.707 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.290 ( -3.399 9.778 0.085) 10.352 2.653 ( -1.955 6.532 -1.968) 7.097 3.561 ( 2.236 0.211 -5.689) 6.117 3.596 ( -4.371 14.733 5.372) 16.280 4.357 ( -5.782 2.360 -0.545) 6.269 6.050 ( 16.395 -17.265 1.701) 23.870 6.446 ( -4.695 12.443 -6.089) 14.627 7.194 ( 6.759 9.352 6.032) 13.021 7.411 ( -3.256 7.601 -6.355) 10.429 9.438 ( 4.521 -4.629 12.121) 13.740 9.555 ( -2.323 -2.402 -0.331) 3.358 9.707 ( -5.839 -15.926 -8.210) 18.845 12.195 ( -3.606 8.056 0.008) 8.826 14.461 ( -5.969 5.506 -0.915) 8.172 15.751 ( 5.028 -8.271 1.435) 9.785 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.022 ( 6.729 11.655 0.000) 13.458 2.656 ( 1.109 1.921 -0.000) 2.218 3.210 ( 9.915 17.174 0.000) 19.831 3.383 ( 3.355 5.811 0.000) 6.709 4.892 ( -0.734 -1.272 0.000) 1.468 5.262 ( 0.945 1.637 0.000) 1.890 6.236 ( 9.032 15.644 0.000) 18.064 6.283 ( 9.330 16.159 0.000) 18.659 7.125 ( 8.387 14.527 0.000) 16.775 9.874 ( -12.163 -21.066 0.000) 24.325 9.947 ( -6.570 -11.379 0.000) 13.139 10.430 ( -10.603 -18.365 0.000) 21.206 12.139 ( 2.798 4.846 0.000) 5.596 14.768 ( -1.020 -1.766 0.000) 2.039 15.617 ( -0.645 -1.118 0.000) 1.291 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.256 ( 5.654 12.328 -0.396) 13.568 2.684 ( -0.386 3.437 -1.416) 3.737 3.469 ( 2.314 3.863 -6.939) 8.272 3.545 ( 7.665 17.460 6.004) 19.991 4.758 ( -14.326 4.472 -0.608) 15.020 5.391 ( 17.157 -10.610 1.031) 20.199 6.500 ( 1.091 19.612 -12.370) 23.213 6.693 ( 18.834 13.830 10.484) 25.610 7.379 ( 5.237 12.496 -2.760) 13.827 9.496 ( -8.382 -16.319 5.180) 19.063 9.742 ( -6.697 -8.113 0.106) 10.520 10.055 ( -11.466 -19.033 -2.492) 22.359 12.237 ( 1.595 6.840 -0.007) 7.023 14.707 ( -5.345 1.764 -1.671) 5.871 15.593 ( 2.196 -6.492 2.239) 7.210 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.425 ( 0.247 10.878 0.768) 10.908 2.717 ( 0.065 3.498 -2.332) 4.205 3.521 ( 1.813 0.171 -0.891) 2.027 3.823 ( 1.574 21.463 0.525) 21.527 4.547 ( -13.768 3.375 -1.430) 14.248 5.573 ( 18.479 -16.693 1.897) 24.974 6.657 ( -3.077 15.699 -7.961) 17.869 7.109 ( 13.564 10.466 7.918) 18.874 7.537 ( -0.111 10.286 -5.868) 11.843 9.305 ( 1.586 -9.116 9.524) 13.279 9.576 ( -4.354 -5.305 -0.688) 6.897 9.681 ( -9.976 -18.122 -4.973) 21.276 12.316 ( -0.917 7.458 0.037) 7.515 14.642 ( -6.822 6.915 -1.297) 9.800 15.567 ( 4.688 -10.386 1.741) 11.527 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.479 ( -5.008 8.675 0.000) 10.017 2.739 ( -1.274 2.206 -0.000) 2.547 3.537 ( 0.756 -1.310 -0.000) 1.512 3.967 ( -11.737 20.330 0.000) 23.475 4.420 ( -2.655 4.599 0.000) 5.311 5.654 ( 12.745 -22.075 0.000) 25.490 6.707 ( -7.571 13.113 0.000) 15.141 7.291 ( 0.113 -0.196 -0.000) 0.226 7.582 ( -5.821 10.082 0.000) 11.641 9.359 ( 3.162 -5.477 0.000) 6.325 9.409 ( 6.520 -11.293 -0.000) 13.040 9.515 ( 1.047 -1.813 -0.000) 2.093 12.345 ( -3.790 6.564 0.000) 7.580 14.618 ( -5.807 10.058 -0.000) 11.615 15.554 ( 6.553 -11.350 0.000) 13.106 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.479 ( 5.493 9.514 0.000) 10.986 2.731 ( 0.932 1.613 -0.000) 1.863 3.506 ( 0.591 1.024 0.000) 1.182 3.917 ( 10.848 18.790 0.000) 21.697 4.783 ( -2.143 -3.711 0.000) 4.285 5.231 ( -2.394 -4.146 0.000) 4.787 6.801 ( 5.931 10.273 0.000) 11.862 7.004 ( 9.241 16.006 0.000) 18.483 7.592 ( 5.572 9.652 0.000) 11.145 9.242 ( -5.111 -8.853 0.000) 10.223 9.589 ( -3.974 -6.883 0.000) 7.948 9.678 ( -10.829 -18.756 -0.000) 21.657 12.362 ( 3.120 5.404 0.000) 6.240 14.756 ( 1.910 3.307 0.000) 3.819 15.455 ( -4.126 -7.146 0.000) 8.252 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.610 ( -0.331 7.567 0.529) 7.593 2.751 ( 0.498 0.058 -0.728) 0.884 3.518 ( 0.453 -0.270 -0.032) 0.528 4.266 ( 5.257 22.517 0.401) 23.126 4.606 ( -15.500 2.335 -1.233) 15.723 5.217 ( 11.900 -19.032 0.901) 22.465 6.935 ( -3.049 12.359 -2.265) 12.929 7.222 ( 5.976 0.204 2.585) 6.514 7.756 ( -0.056 11.303 -1.569) 11.411 9.173 ( 5.133 -4.183 4.008) 7.741 9.346 ( -7.484 -14.521 -3.213) 16.649 9.490 ( -1.193 -3.442 0.138) 3.646 12.437 ( -0.245 4.461 0.012) 4.468 14.823 ( -3.535 11.251 -0.333) 11.798 15.336 ( 2.870 -12.871 0.388) 13.193 ======================= 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 3.36e-05 4.65e-08 4.65e-08 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.719 ( -1.546 -3.092 0.000) 3.457 2.719 ( 1.546 3.092 0.000) 3.457 3.515 ( -0.000 -0.000 0.000) 0.000 4.613 ( -2.498 -4.995 0.000) 5.585 4.613 ( 2.498 4.995 0.000) 5.585 4.924 ( -0.000 -0.000 0.000) 0.000 7.138 ( -3.510 -7.020 0.000) 7.849 7.138 ( 3.510 7.020 0.000) 7.849 7.891 ( -0.000 -0.000 0.000) 0.000 9.158 ( -1.658 -3.317 0.000) 3.708 9.158 ( 1.658 3.317 0.000) 3.708 9.455 ( -0.000 -0.000 0.000) 0.000 12.482 ( -0.000 -0.000 0.000) 0.000 15.072 ( -6.030 -12.061 0.000) 13.485 15.072 ( 6.030 12.061 0.000) 13.485 =================== 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 1409.150 1409.150 1949.167 0.000 -0.000 -0.000 3/27000 20.0 232.704 232.704 282.007 0.000 -0.000 -0.000 3/27000 30.0 87.995 87.995 102.781 0.000 -0.000 -0.000 3/27000 40.0 48.882 48.882 55.861 0.000 -0.000 -0.000 3/27000 50.0 32.725 32.725 36.752 0.000 -0.000 -0.000 3/27000 60.0 24.387 24.387 26.955 0.000 -0.000 -0.000 3/27000 70.0 19.448 19.448 21.173 0.000 -0.000 -0.000 3/27000 80.0 16.228 16.228 17.418 0.000 -0.000 -0.000 3/27000 90.0 13.975 13.975 14.802 0.000 -0.000 -0.000 3/27000 100.0 12.313 12.313 12.884 0.000 -0.000 -0.000 3/27000 110.0 11.033 11.033 11.418 0.000 -0.000 -0.000 3/27000 120.0 10.015 10.015 10.262 0.000 -0.000 -0.000 3/27000 130.0 9.184 9.184 9.327 0.000 -0.000 -0.000 3/27000 140.0 8.490 8.490 8.554 0.000 -0.000 -0.000 3/27000 150.0 7.901 7.901 7.904 0.000 -0.000 -0.000 3/27000 160.0 7.394 7.394 7.350 0.000 -0.000 -0.000 3/27000 170.0 6.952 6.952 6.871 0.000 -0.000 -0.000 3/27000 180.0 6.562 6.562 6.453 0.000 -0.000 -0.000 3/27000 190.0 6.216 6.216 6.085 0.000 -0.000 -0.000 3/27000 200.0 5.905 5.905 5.758 0.000 -0.000 -0.000 3/27000 210.0 5.626 5.626 5.465 0.000 -0.000 -0.000 3/27000 220.0 5.372 5.372 5.202 0.000 -0.000 -0.000 3/27000 230.0 5.141 5.141 4.963 0.000 -0.000 -0.000 3/27000 240.0 4.929 4.929 4.746 0.000 -0.000 -0.000 3/27000 250.0 4.735 4.735 4.547 0.000 -0.000 -0.000 3/27000 260.0 4.555 4.555 4.365 0.000 -0.000 -0.000 3/27000 270.0 4.389 4.389 4.198 0.000 -0.000 -0.000 3/27000 280.0 4.234 4.234 4.043 0.000 -0.000 -0.000 3/27000 290.0 4.091 4.091 3.899 0.000 -0.000 -0.000 3/27000 300.0 3.956 3.956 3.765 0.000 -0.000 -0.000 3/27000 310.0 3.831 3.831 3.640 0.000 -0.000 -0.000 3/27000 320.0 3.713 3.713 3.524 0.000 -0.000 -0.000 3/27000 330.0 3.602 3.602 3.414 0.000 -0.000 -0.000 3/27000 340.0 3.497 3.497 3.312 0.000 -0.000 -0.000 3/27000 350.0 3.399 3.399 3.215 0.000 -0.000 -0.000 3/27000 360.0 3.306 3.306 3.124 0.000 -0.000 -0.000 3/27000 370.0 3.218 3.218 3.038 0.000 -0.000 -0.000 3/27000 380.0 3.134 3.134 2.957 0.000 -0.000 -0.000 3/27000 390.0 3.055 3.055 2.880 0.000 -0.000 -0.000 3/27000 400.0 2.979 2.979 2.807 0.000 -0.000 -0.000 3/27000 410.0 2.908 2.908 2.737 0.000 -0.000 -0.000 3/27000 420.0 2.839 2.839 2.671 0.000 -0.000 -0.000 3/27000 430.0 2.774 2.774 2.609 0.000 -0.000 -0.000 3/27000 440.0 2.712 2.712 2.549 0.000 -0.000 -0.000 3/27000 450.0 2.652 2.652 2.491 0.000 -0.000 -0.000 3/27000 460.0 2.595 2.595 2.437 0.000 -0.000 -0.000 3/27000 470.0 2.540 2.540 2.384 0.000 -0.000 -0.000 3/27000 480.0 2.488 2.488 2.334 0.000 -0.000 -0.000 3/27000 490.0 2.438 2.438 2.286 0.000 -0.000 -0.000 3/27000 500.0 2.389 2.389 2.240 0.000 -0.000 -0.000 3/27000 510.0 2.343 2.343 2.196 0.000 -0.000 -0.000 3/27000 520.0 2.298 2.298 2.153 0.000 -0.000 -0.000 3/27000 530.0 2.255 2.255 2.112 0.000 -0.000 -0.000 3/27000 540.0 2.214 2.214 2.073 0.000 -0.000 -0.000 3/27000 550.0 2.174 2.174 2.035 0.000 -0.000 -0.000 3/27000 560.0 2.135 2.135 1.998 0.000 -0.000 -0.000 3/27000 570.0 2.098 2.098 1.963 0.000 -0.000 -0.000 3/27000 580.0 2.062 2.062 1.929 0.000 -0.000 -0.000 3/27000 590.0 2.028 2.028 1.896 0.000 -0.000 -0.000 3/27000 600.0 1.994 1.994 1.864 0.000 -0.000 -0.000 3/27000 610.0 1.962 1.962 1.833 0.000 -0.000 -0.000 3/27000 620.0 1.930 1.930 1.804 0.000 -0.000 -0.000 3/27000 630.0 1.900 1.900 1.775 0.000 -0.000 -0.000 3/27000 640.0 1.870 1.870 1.747 0.000 -0.000 -0.000 3/27000 650.0 1.842 1.842 1.720 0.000 -0.000 -0.000 3/27000 660.0 1.814 1.814 1.694 0.000 -0.000 -0.000 3/27000 670.0 1.787 1.787 1.668 0.000 -0.000 -0.000 3/27000 680.0 1.761 1.761 1.644 0.000 -0.000 -0.000 3/27000 690.0 1.736 1.736 1.620 0.000 -0.000 -0.000 3/27000 700.0 1.711 1.711 1.597 0.000 -0.000 -0.000 3/27000 710.0 1.687 1.687 1.574 0.000 -0.000 -0.000 3/27000 720.0 1.664 1.664 1.552 0.000 -0.000 -0.000 3/27000 730.0 1.641 1.641 1.531 0.000 -0.000 -0.000 3/27000 740.0 1.619 1.619 1.510 0.000 -0.000 -0.000 3/27000 750.0 1.597 1.597 1.490 0.000 -0.000 -0.000 3/27000 760.0 1.577 1.577 1.470 0.000 -0.000 -0.000 3/27000 770.0 1.556 1.556 1.451 0.000 -0.000 -0.000 3/27000 780.0 1.536 1.536 1.432 0.000 -0.000 -0.000 3/27000 790.0 1.517 1.517 1.414 0.000 -0.000 -0.000 3/27000 800.0 1.498 1.498 1.396 0.000 -0.000 -0.000 3/27000 810.0 1.480 1.480 1.379 0.000 -0.000 -0.000 3/27000 820.0 1.462 1.462 1.362 0.000 -0.000 -0.000 3/27000 830.0 1.444 1.444 1.346 0.000 -0.000 -0.000 3/27000 840.0 1.427 1.427 1.330 0.000 -0.000 -0.000 3/27000 850.0 1.410 1.410 1.314 0.000 -0.000 -0.000 3/27000 860.0 1.394 1.394 1.299 0.000 -0.000 -0.000 3/27000 870.0 1.378 1.378 1.284 0.000 -0.000 -0.000 3/27000 880.0 1.362 1.362 1.269 0.000 -0.000 -0.000 3/27000 890.0 1.347 1.347 1.255 0.000 -0.000 -0.000 3/27000 900.0 1.332 1.332 1.241 0.000 -0.000 -0.000 3/27000 910.0 1.318 1.318 1.227 0.000 -0.000 -0.000 3/27000 920.0 1.303 1.303 1.214 0.000 -0.000 -0.000 3/27000 930.0 1.289 1.289 1.201 0.000 -0.000 -0.000 3/27000 940.0 1.276 1.276 1.188 0.000 -0.000 -0.000 3/27000 950.0 1.262 1.262 1.175 0.000 -0.000 -0.000 3/27000 960.0 1.249 1.249 1.163 0.000 -0.000 -0.000 3/27000 970.0 1.236 1.236 1.151 0.000 -0.000 -0.000 3/27000 980.0 1.224 1.224 1.139 0.000 -0.000 -0.000 3/27000 990.0 1.212 1.212 1.128 0.000 -0.000 -0.000 3/27000 1000.0 1.199 1.199 1.117 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 19:02:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|