----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 22:49:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 216 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.798465661315136 0.000000000000000 0.000000000000000 b -1.899232830657568 3.289567758101765 0.000000000000000 c 0.000000000000000 0.000000000000000 6.748241100000000 Atomic positions (fractional): *1 Y 0.66666666666667 0.33333333333333 0.29075920216163 88.906 2 Y 0.33333333333333 0.66666666666667 0.70924079783837 88.906 *3 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 *4 O 0.66666666666667 0.33333333333333 0.62608050648051 15.999 5 O 0.33333333333333 0.66666666666667 0.37391949351949 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.798465661315136 0.000000000000000 0.000000000000000 b -1.899232830657568 3.289567758101765 0.000000000000000 c 0.000000000000000 0.000000000000000 6.748241100000000 Atomic positions (fractional): *1 Y 0.66666666666667 0.33333333333333 0.29075920216163 88.906 > 1 2 Y 0.33333333333333 0.66666666666667 0.70924079783837 88.906 > 2 *3 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 3 *4 O 0.66666666666667 0.33333333333333 0.62608050648051 15.999 > 4 5 O 0.33333333333333 0.66666666666667 0.37391949351949 15.999 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.395396983945409 0.000000000000000 0.000000000000000 b -5.697698491972704 9.868703274305295 0.000000000000000 c 0.000000000000000 0.000000000000000 13.496482200000001 Atomic positions (fractional): *1 Y 0.22222222222222 0.11111111111111 0.14537960108082 88.906 > 1 2 Y 0.55555555555556 0.11111111111111 0.14537960108082 88.906 > 1 3 Y 0.88888888888889 0.11111111111111 0.14537960108082 88.906 > 1 4 Y 0.22222222222222 0.44444444444444 0.14537960108082 88.906 > 1 5 Y 0.55555555555556 0.44444444444444 0.14537960108082 88.906 > 1 6 Y 0.88888888888889 0.44444444444444 0.14537960108082 88.906 > 1 7 Y 0.22222222222222 0.77777777777778 0.14537960108082 88.906 > 1 8 Y 0.55555555555556 0.77777777777778 0.14537960108082 88.906 > 1 9 Y 0.88888888888889 0.77777777777778 0.14537960108082 88.906 > 1 10 Y 0.22222222222222 0.11111111111111 0.64537960108082 88.906 > 1 11 Y 0.55555555555556 0.11111111111111 0.64537960108082 88.906 > 1 12 Y 0.88888888888889 0.11111111111111 0.64537960108082 88.906 > 1 13 Y 0.22222222222222 0.44444444444444 0.64537960108082 88.906 > 1 14 Y 0.55555555555556 0.44444444444444 0.64537960108082 88.906 > 1 15 Y 0.88888888888889 0.44444444444444 0.64537960108082 88.906 > 1 16 Y 0.22222222222222 0.77777777777778 0.64537960108082 88.906 > 1 17 Y 0.55555555555556 0.77777777777778 0.64537960108082 88.906 > 1 18 Y 0.88888888888889 0.77777777777778 0.64537960108082 88.906 > 1 19 Y 0.11111111111111 0.22222222222222 0.35462039891918 88.906 > 2 20 Y 0.44444444444444 0.22222222222222 0.35462039891918 88.906 > 2 21 Y 0.77777777777778 0.22222222222222 0.35462039891918 88.906 > 2 22 Y 0.11111111111111 0.55555555555556 0.35462039891918 88.906 > 2 23 Y 0.44444444444444 0.55555555555556 0.35462039891918 88.906 > 2 24 Y 0.77777777777778 0.55555555555556 0.35462039891918 88.906 > 2 25 Y 0.11111111111111 0.88888888888889 0.35462039891918 88.906 > 2 26 Y 0.44444444444444 0.88888888888889 0.35462039891918 88.906 > 2 27 Y 0.77777777777778 0.88888888888889 0.35462039891918 88.906 > 2 28 Y 0.11111111111111 0.22222222222222 0.85462039891918 88.906 > 2 29 Y 0.44444444444444 0.22222222222222 0.85462039891918 88.906 > 2 30 Y 0.77777777777778 0.22222222222222 0.85462039891918 88.906 > 2 31 Y 0.11111111111111 0.55555555555556 0.85462039891918 88.906 > 2 32 Y 0.44444444444444 0.55555555555556 0.85462039891918 88.906 > 2 33 Y 0.77777777777778 0.55555555555556 0.85462039891918 88.906 > 2 34 Y 0.11111111111111 0.88888888888889 0.85462039891918 88.906 > 2 35 Y 0.44444444444444 0.88888888888889 0.85462039891918 88.906 > 2 36 Y 0.77777777777778 0.88888888888889 0.85462039891918 88.906 > 2 *37 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 3 38 Se 0.33333333333333 0.00000000000000 0.00000000000000 78.960 > 3 39 Se 0.66666666666667 0.00000000000000 0.00000000000000 78.960 > 3 40 Se 0.00000000000000 0.33333333333333 0.00000000000000 78.960 > 3 41 Se 0.33333333333333 0.33333333333333 0.00000000000000 78.960 > 3 42 Se 0.66666666666667 0.33333333333333 0.00000000000000 78.960 > 3 43 Se 0.00000000000000 0.66666666666667 0.00000000000000 78.960 > 3 44 Se 0.33333333333333 0.66666666666667 0.00000000000000 78.960 > 3 45 Se 0.66666666666667 0.66666666666667 0.00000000000000 78.960 > 3 46 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 3 47 Se 0.33333333333333 0.00000000000000 0.50000000000000 78.960 > 3 48 Se 0.66666666666667 0.00000000000000 0.50000000000000 78.960 > 3 49 Se 0.00000000000000 0.33333333333333 0.50000000000000 78.960 > 3 50 Se 0.33333333333333 0.33333333333333 0.50000000000000 78.960 > 3 51 Se 0.66666666666667 0.33333333333333 0.50000000000000 78.960 > 3 52 Se 0.00000000000000 0.66666666666667 0.50000000000000 78.960 > 3 53 Se 0.33333333333333 0.66666666666667 0.50000000000000 78.960 > 3 54 Se 0.66666666666667 0.66666666666667 0.50000000000000 78.960 > 3 *55 O 0.22222222222222 0.11111111111111 0.31304025324025 15.999 > 4 56 O 0.55555555555556 0.11111111111111 0.31304025324025 15.999 > 4 57 O 0.88888888888889 0.11111111111111 0.31304025324025 15.999 > 4 58 O 0.22222222222222 0.44444444444444 0.31304025324025 15.999 > 4 59 O 0.55555555555556 0.44444444444444 0.31304025324025 15.999 > 4 60 O 0.88888888888889 0.44444444444444 0.31304025324025 15.999 > 4 61 O 0.22222222222222 0.77777777777778 0.31304025324025 15.999 > 4 62 O 0.55555555555556 0.77777777777778 0.31304025324025 15.999 > 4 63 O 0.88888888888889 0.77777777777778 0.31304025324025 15.999 > 4 64 O 0.22222222222222 0.11111111111111 0.81304025324025 15.999 > 4 65 O 0.55555555555556 0.11111111111111 0.81304025324025 15.999 > 4 66 O 0.88888888888889 0.11111111111111 0.81304025324025 15.999 > 4 67 O 0.22222222222222 0.44444444444444 0.81304025324025 15.999 > 4 68 O 0.55555555555556 0.44444444444444 0.81304025324025 15.999 > 4 69 O 0.88888888888889 0.44444444444444 0.81304025324025 15.999 > 4 70 O 0.22222222222222 0.77777777777778 0.81304025324025 15.999 > 4 71 O 0.55555555555556 0.77777777777778 0.81304025324025 15.999 > 4 72 O 0.88888888888889 0.77777777777778 0.81304025324025 15.999 > 4 73 O 0.11111111111111 0.22222222222222 0.18695974675974 15.999 > 5 74 O 0.44444444444444 0.22222222222222 0.18695974675974 15.999 > 5 75 O 0.77777777777778 0.22222222222222 0.18695974675974 15.999 > 5 76 O 0.11111111111111 0.55555555555556 0.18695974675974 15.999 > 5 77 O 0.44444444444444 0.55555555555556 0.18695974675974 15.999 > 5 78 O 0.77777777777778 0.55555555555556 0.18695974675974 15.999 > 5 79 O 0.11111111111111 0.88888888888889 0.18695974675974 15.999 > 5 80 O 0.44444444444444 0.88888888888889 0.18695974675974 15.999 > 5 81 O 0.77777777777778 0.88888888888889 0.18695974675974 15.999 > 5 82 O 0.11111111111111 0.22222222222222 0.68695974675975 15.999 > 5 83 O 0.44444444444444 0.22222222222222 0.68695974675975 15.999 > 5 84 O 0.77777777777778 0.22222222222222 0.68695974675975 15.999 > 5 85 O 0.11111111111111 0.55555555555556 0.68695974675975 15.999 > 5 86 O 0.44444444444444 0.55555555555556 0.68695974675975 15.999 > 5 87 O 0.77777777777778 0.55555555555556 0.68695974675975 15.999 > 5 88 O 0.11111111111111 0.88888888888889 0.68695974675975 15.999 > 5 89 O 0.44444444444444 0.88888888888889 0.68695974675975 15.999 > 5 90 O 0.77777777777778 0.88888888888889 0.68695974675975 15.999 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.7574582 -0.0000000 0.0000000 -0.0000000 5.7574582 0.0000000 0.0000000 0.0000000 5.5961070 -------------------------- Born effective charges -------------------------- 1 Y 3.6780012 -0.0000000 0.0000000 0.0000000 3.6780012 0.0000000 0.0000000 0.0000000 4.0343038 2 Y 3.6780012 -0.0000000 0.0000000 0.0000000 3.6780012 0.0000000 0.0000000 0.0000000 4.0343038 3 Se -2.0678276 0.0000000 0.0000000 -0.0000000 -2.0678276 0.0000000 0.0000000 0.0000000 -2.2466898 4 O -2.6440874 0.0000000 0.0000000 -0.0000000 -2.6440874 0.0000000 0.0000000 0.0000000 -2.9109589 5 O -2.6440874 0.0000000 0.0000000 -0.0000000 -2.6440874 0.0000000 0.0000000 0.0000000 -2.9109589 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 270/270 Permutation basis: 2400/2400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 224 Number of blocks in projector: 174 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (224, 218), data: False |-- (56, 53), data: True |-- (66, 66), data: True |-- (102, 99), data: True ----- Solver_atoms: 1 -- 90 / 90 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.093 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.099 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 270/270 Permutation basis: 2400/2400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 224 Number of blocks in projector: 174 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (224, 218), data: False |-- (56, 53), data: True |-- (66, 66), data: True |-- (102, 99), data: True Max drift after symmetrization by symfc projector: -0.00000000 (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 2026-01-08 22:49:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 22:49:52]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.798465661315136 0.000000000000000 0.000000000000000 b -1.899232830657568 3.289567758101765 0.000000000000000 c 0.000000000000000 0.000000000000000 6.748241100000000 Atomic positions (fractional): 1 Y 0.66666666666667 0.33333333333333 0.29075920216163 88.906 2 Y 0.33333333333333 0.66666666666667 0.70924079783837 88.906 3 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 4 O 0.66666666666667 0.33333333333333 0.62608050648051 15.999 5 O 0.33333333333333 0.66666666666667 0.37391949351949 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.395396983945409 0.000000000000000 0.000000000000000 b -5.697698491972704 9.868703274305295 0.000000000000000 c 0.000000000000000 0.000000000000000 13.496482200000001 Atomic positions (fractional): 1 Y 0.22222222222222 0.11111111111111 0.14537960108082 88.906 > 1 2 Y 0.55555555555556 0.11111111111111 0.14537960108082 88.906 > 1 3 Y 0.88888888888889 0.11111111111111 0.14537960108082 88.906 > 1 4 Y 0.22222222222222 0.44444444444444 0.14537960108082 88.906 > 1 5 Y 0.55555555555556 0.44444444444444 0.14537960108082 88.906 > 1 6 Y 0.88888888888889 0.44444444444444 0.14537960108082 88.906 > 1 7 Y 0.22222222222222 0.77777777777778 0.14537960108082 88.906 > 1 8 Y 0.55555555555556 0.77777777777778 0.14537960108082 88.906 > 1 9 Y 0.88888888888889 0.77777777777778 0.14537960108082 88.906 > 1 10 Y 0.22222222222222 0.11111111111111 0.64537960108082 88.906 > 1 11 Y 0.55555555555556 0.11111111111111 0.64537960108082 88.906 > 1 12 Y 0.88888888888889 0.11111111111111 0.64537960108082 88.906 > 1 13 Y 0.22222222222222 0.44444444444444 0.64537960108082 88.906 > 1 14 Y 0.55555555555556 0.44444444444444 0.64537960108082 88.906 > 1 15 Y 0.88888888888889 0.44444444444444 0.64537960108082 88.906 > 1 16 Y 0.22222222222222 0.77777777777778 0.64537960108082 88.906 > 1 17 Y 0.55555555555556 0.77777777777778 0.64537960108082 88.906 > 1 18 Y 0.88888888888889 0.77777777777778 0.64537960108082 88.906 > 1 19 Y 0.11111111111111 0.22222222222222 0.35462039891918 88.906 > 19 20 Y 0.44444444444444 0.22222222222222 0.35462039891918 88.906 > 19 21 Y 0.77777777777778 0.22222222222222 0.35462039891918 88.906 > 19 22 Y 0.11111111111111 0.55555555555556 0.35462039891918 88.906 > 19 23 Y 0.44444444444444 0.55555555555556 0.35462039891918 88.906 > 19 24 Y 0.77777777777778 0.55555555555556 0.35462039891918 88.906 > 19 25 Y 0.11111111111111 0.88888888888889 0.35462039891918 88.906 > 19 26 Y 0.44444444444444 0.88888888888889 0.35462039891918 88.906 > 19 27 Y 0.77777777777778 0.88888888888889 0.35462039891918 88.906 > 19 28 Y 0.11111111111111 0.22222222222222 0.85462039891918 88.906 > 19 29 Y 0.44444444444444 0.22222222222222 0.85462039891918 88.906 > 19 30 Y 0.77777777777778 0.22222222222222 0.85462039891918 88.906 > 19 31 Y 0.11111111111111 0.55555555555556 0.85462039891918 88.906 > 19 32 Y 0.44444444444444 0.55555555555556 0.85462039891918 88.906 > 19 33 Y 0.77777777777778 0.55555555555556 0.85462039891918 88.906 > 19 34 Y 0.11111111111111 0.88888888888889 0.85462039891918 88.906 > 19 35 Y 0.44444444444444 0.88888888888889 0.85462039891918 88.906 > 19 36 Y 0.77777777777778 0.88888888888889 0.85462039891918 88.906 > 19 37 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 37 38 Se 0.33333333333333 0.00000000000000 0.00000000000000 78.960 > 37 39 Se 0.66666666666667 0.00000000000000 0.00000000000000 78.960 > 37 40 Se 0.00000000000000 0.33333333333333 0.00000000000000 78.960 > 37 41 Se 0.33333333333333 0.33333333333333 0.00000000000000 78.960 > 37 42 Se 0.66666666666667 0.33333333333333 0.00000000000000 78.960 > 37 43 Se 0.00000000000000 0.66666666666667 0.00000000000000 78.960 > 37 44 Se 0.33333333333333 0.66666666666667 0.00000000000000 78.960 > 37 45 Se 0.66666666666667 0.66666666666667 0.00000000000000 78.960 > 37 46 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 37 47 Se 0.33333333333333 0.00000000000000 0.50000000000000 78.960 > 37 48 Se 0.66666666666667 0.00000000000000 0.50000000000000 78.960 > 37 49 Se 0.00000000000000 0.33333333333333 0.50000000000000 78.960 > 37 50 Se 0.33333333333333 0.33333333333333 0.50000000000000 78.960 > 37 51 Se 0.66666666666667 0.33333333333333 0.50000000000000 78.960 > 37 52 Se 0.00000000000000 0.66666666666667 0.50000000000000 78.960 > 37 53 Se 0.33333333333333 0.66666666666667 0.50000000000000 78.960 > 37 54 Se 0.66666666666667 0.66666666666667 0.50000000000000 78.960 > 37 55 O 0.22222222222222 0.11111111111111 0.31304025324025 15.999 > 55 56 O 0.55555555555556 0.11111111111111 0.31304025324025 15.999 > 55 57 O 0.88888888888889 0.11111111111111 0.31304025324025 15.999 > 55 58 O 0.22222222222222 0.44444444444444 0.31304025324025 15.999 > 55 59 O 0.55555555555556 0.44444444444444 0.31304025324025 15.999 > 55 60 O 0.88888888888889 0.44444444444444 0.31304025324025 15.999 > 55 61 O 0.22222222222222 0.77777777777778 0.31304025324025 15.999 > 55 62 O 0.55555555555556 0.77777777777778 0.31304025324025 15.999 > 55 63 O 0.88888888888889 0.77777777777778 0.31304025324025 15.999 > 55 64 O 0.22222222222222 0.11111111111111 0.81304025324025 15.999 > 55 65 O 0.55555555555556 0.11111111111111 0.81304025324025 15.999 > 55 66 O 0.88888888888889 0.11111111111111 0.81304025324025 15.999 > 55 67 O 0.22222222222222 0.44444444444444 0.81304025324025 15.999 > 55 68 O 0.55555555555556 0.44444444444444 0.81304025324025 15.999 > 55 69 O 0.88888888888889 0.44444444444444 0.81304025324025 15.999 > 55 70 O 0.22222222222222 0.77777777777778 0.81304025324025 15.999 > 55 71 O 0.55555555555556 0.77777777777778 0.81304025324025 15.999 > 55 72 O 0.88888888888889 0.77777777777778 0.81304025324025 15.999 > 55 73 O 0.11111111111111 0.22222222222222 0.18695974675974 15.999 > 73 74 O 0.44444444444444 0.22222222222222 0.18695974675974 15.999 > 73 75 O 0.77777777777778 0.22222222222222 0.18695974675974 15.999 > 73 76 O 0.11111111111111 0.55555555555556 0.18695974675974 15.999 > 73 77 O 0.44444444444444 0.55555555555556 0.18695974675974 15.999 > 73 78 O 0.77777777777778 0.55555555555556 0.18695974675974 15.999 > 73 79 O 0.11111111111111 0.88888888888889 0.18695974675974 15.999 > 73 80 O 0.44444444444444 0.88888888888889 0.18695974675974 15.999 > 73 81 O 0.77777777777778 0.88888888888889 0.18695974675974 15.999 > 73 82 O 0.11111111111111 0.22222222222222 0.68695974675975 15.999 > 73 83 O 0.44444444444444 0.22222222222222 0.68695974675975 15.999 > 73 84 O 0.77777777777778 0.22222222222222 0.68695974675975 15.999 > 73 85 O 0.11111111111111 0.55555555555556 0.68695974675975 15.999 > 73 86 O 0.44444444444444 0.55555555555556 0.68695974675975 15.999 > 73 87 O 0.77777777777778 0.55555555555556 0.68695974675975 15.999 > 73 88 O 0.11111111111111 0.88888888888889 0.68695974675975 15.999 > 73 89 O 0.44444444444444 0.88888888888889 0.68695974675975 15.999 > 73 90 O 0.77777777777778 0.88888888888889 0.68695974675975 15.999 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.7574582 -0.0000000 0.0000000 -0.0000000 5.7574582 0.0000000 0.0000000 0.0000000 5.5961070 -------------------------- Born effective charges -------------------------- 1 Y 3.6780012 -0.0000000 0.0000000 0.0000000 3.6780012 0.0000000 0.0000000 0.0000000 4.0343038 2 Y 3.6780012 -0.0000000 0.0000000 0.0000000 3.6780012 0.0000000 0.0000000 0.0000000 4.0343038 3 Se -2.0678276 0.0000000 0.0000000 -0.0000000 -2.0678276 0.0000000 0.0000000 0.0000000 -2.2466898 4 O -2.6440874 0.0000000 0.0000000 -0.0000000 -2.6440874 0.0000000 0.0000000 0.0000000 -2.9109589 5 O -2.6440874 0.0000000 0.0000000 -0.0000000 -2.6440874 0.0000000 0.0000000 0.0000000 -2.9109589 ---------------------------------------------------------------------------- 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 (xzx) 0.00000000 (xzx) 0.00000000 (xxz) 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 2026-01-08 22:49:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 22:49:56]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.798465661315136 0.000000000000000 0.000000000000000 b -1.899232830657568 3.289567758101765 0.000000000000000 c 0.000000000000000 0.000000000000000 6.748241100000000 Atomic positions (fractional): 1 Y 0.66666666666667 0.33333333333333 0.29075920216163 88.906 2 Y 0.33333333333333 0.66666666666667 0.70924079783837 88.906 3 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 4 O 0.66666666666667 0.33333333333333 0.62608050648051 15.999 5 O 0.33333333333333 0.66666666666667 0.37391949351949 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.395396983945409 0.000000000000000 0.000000000000000 b -5.697698491972704 9.868703274305295 0.000000000000000 c 0.000000000000000 0.000000000000000 13.496482200000001 Atomic positions (fractional): 1 Y 0.22222222222222 0.11111111111111 0.14537960108082 88.906 > 1 2 Y 0.55555555555556 0.11111111111111 0.14537960108082 88.906 > 1 3 Y 0.88888888888889 0.11111111111111 0.14537960108082 88.906 > 1 4 Y 0.22222222222222 0.44444444444444 0.14537960108082 88.906 > 1 5 Y 0.55555555555556 0.44444444444444 0.14537960108082 88.906 > 1 6 Y 0.88888888888889 0.44444444444444 0.14537960108082 88.906 > 1 7 Y 0.22222222222222 0.77777777777778 0.14537960108082 88.906 > 1 8 Y 0.55555555555556 0.77777777777778 0.14537960108082 88.906 > 1 9 Y 0.88888888888889 0.77777777777778 0.14537960108082 88.906 > 1 10 Y 0.22222222222222 0.11111111111111 0.64537960108082 88.906 > 1 11 Y 0.55555555555556 0.11111111111111 0.64537960108082 88.906 > 1 12 Y 0.88888888888889 0.11111111111111 0.64537960108082 88.906 > 1 13 Y 0.22222222222222 0.44444444444444 0.64537960108082 88.906 > 1 14 Y 0.55555555555556 0.44444444444444 0.64537960108082 88.906 > 1 15 Y 0.88888888888889 0.44444444444444 0.64537960108082 88.906 > 1 16 Y 0.22222222222222 0.77777777777778 0.64537960108082 88.906 > 1 17 Y 0.55555555555556 0.77777777777778 0.64537960108082 88.906 > 1 18 Y 0.88888888888889 0.77777777777778 0.64537960108082 88.906 > 1 19 Y 0.11111111111111 0.22222222222222 0.35462039891918 88.906 > 19 20 Y 0.44444444444444 0.22222222222222 0.35462039891918 88.906 > 19 21 Y 0.77777777777778 0.22222222222222 0.35462039891918 88.906 > 19 22 Y 0.11111111111111 0.55555555555556 0.35462039891918 88.906 > 19 23 Y 0.44444444444444 0.55555555555556 0.35462039891918 88.906 > 19 24 Y 0.77777777777778 0.55555555555556 0.35462039891918 88.906 > 19 25 Y 0.11111111111111 0.88888888888889 0.35462039891918 88.906 > 19 26 Y 0.44444444444444 0.88888888888889 0.35462039891918 88.906 > 19 27 Y 0.77777777777778 0.88888888888889 0.35462039891918 88.906 > 19 28 Y 0.11111111111111 0.22222222222222 0.85462039891918 88.906 > 19 29 Y 0.44444444444444 0.22222222222222 0.85462039891918 88.906 > 19 30 Y 0.77777777777778 0.22222222222222 0.85462039891918 88.906 > 19 31 Y 0.11111111111111 0.55555555555556 0.85462039891918 88.906 > 19 32 Y 0.44444444444444 0.55555555555556 0.85462039891918 88.906 > 19 33 Y 0.77777777777778 0.55555555555556 0.85462039891918 88.906 > 19 34 Y 0.11111111111111 0.88888888888889 0.85462039891918 88.906 > 19 35 Y 0.44444444444444 0.88888888888889 0.85462039891918 88.906 > 19 36 Y 0.77777777777778 0.88888888888889 0.85462039891918 88.906 > 19 37 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 37 38 Se 0.33333333333333 0.00000000000000 0.00000000000000 78.960 > 37 39 Se 0.66666666666667 0.00000000000000 0.00000000000000 78.960 > 37 40 Se 0.00000000000000 0.33333333333333 0.00000000000000 78.960 > 37 41 Se 0.33333333333333 0.33333333333333 0.00000000000000 78.960 > 37 42 Se 0.66666666666667 0.33333333333333 0.00000000000000 78.960 > 37 43 Se 0.00000000000000 0.66666666666667 0.00000000000000 78.960 > 37 44 Se 0.33333333333333 0.66666666666667 0.00000000000000 78.960 > 37 45 Se 0.66666666666667 0.66666666666667 0.00000000000000 78.960 > 37 46 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 37 47 Se 0.33333333333333 0.00000000000000 0.50000000000000 78.960 > 37 48 Se 0.66666666666667 0.00000000000000 0.50000000000000 78.960 > 37 49 Se 0.00000000000000 0.33333333333333 0.50000000000000 78.960 > 37 50 Se 0.33333333333333 0.33333333333333 0.50000000000000 78.960 > 37 51 Se 0.66666666666667 0.33333333333333 0.50000000000000 78.960 > 37 52 Se 0.00000000000000 0.66666666666667 0.50000000000000 78.960 > 37 53 Se 0.33333333333333 0.66666666666667 0.50000000000000 78.960 > 37 54 Se 0.66666666666667 0.66666666666667 0.50000000000000 78.960 > 37 55 O 0.22222222222222 0.11111111111111 0.31304025324025 15.999 > 55 56 O 0.55555555555556 0.11111111111111 0.31304025324025 15.999 > 55 57 O 0.88888888888889 0.11111111111111 0.31304025324025 15.999 > 55 58 O 0.22222222222222 0.44444444444444 0.31304025324025 15.999 > 55 59 O 0.55555555555556 0.44444444444444 0.31304025324025 15.999 > 55 60 O 0.88888888888889 0.44444444444444 0.31304025324025 15.999 > 55 61 O 0.22222222222222 0.77777777777778 0.31304025324025 15.999 > 55 62 O 0.55555555555556 0.77777777777778 0.31304025324025 15.999 > 55 63 O 0.88888888888889 0.77777777777778 0.31304025324025 15.999 > 55 64 O 0.22222222222222 0.11111111111111 0.81304025324025 15.999 > 55 65 O 0.55555555555556 0.11111111111111 0.81304025324025 15.999 > 55 66 O 0.88888888888889 0.11111111111111 0.81304025324025 15.999 > 55 67 O 0.22222222222222 0.44444444444444 0.81304025324025 15.999 > 55 68 O 0.55555555555556 0.44444444444444 0.81304025324025 15.999 > 55 69 O 0.88888888888889 0.44444444444444 0.81304025324025 15.999 > 55 70 O 0.22222222222222 0.77777777777778 0.81304025324025 15.999 > 55 71 O 0.55555555555556 0.77777777777778 0.81304025324025 15.999 > 55 72 O 0.88888888888889 0.77777777777778 0.81304025324025 15.999 > 55 73 O 0.11111111111111 0.22222222222222 0.18695974675974 15.999 > 73 74 O 0.44444444444444 0.22222222222222 0.18695974675974 15.999 > 73 75 O 0.77777777777778 0.22222222222222 0.18695974675974 15.999 > 73 76 O 0.11111111111111 0.55555555555556 0.18695974675974 15.999 > 73 77 O 0.44444444444444 0.55555555555556 0.18695974675974 15.999 > 73 78 O 0.77777777777778 0.55555555555556 0.18695974675974 15.999 > 73 79 O 0.11111111111111 0.88888888888889 0.18695974675974 15.999 > 73 80 O 0.44444444444444 0.88888888888889 0.18695974675974 15.999 > 73 81 O 0.77777777777778 0.88888888888889 0.18695974675974 15.999 > 73 82 O 0.11111111111111 0.22222222222222 0.68695974675975 15.999 > 73 83 O 0.44444444444444 0.22222222222222 0.68695974675975 15.999 > 73 84 O 0.77777777777778 0.22222222222222 0.68695974675975 15.999 > 73 85 O 0.11111111111111 0.55555555555556 0.68695974675975 15.999 > 73 86 O 0.44444444444444 0.55555555555556 0.68695974675975 15.999 > 73 87 O 0.77777777777778 0.55555555555556 0.68695974675975 15.999 > 73 88 O 0.11111111111111 0.88888888888889 0.68695974675975 15.999 > 73 89 O 0.44444444444444 0.88888888888889 0.68695974675975 15.999 > 73 90 O 0.77777777777778 0.88888888888889 0.68695974675975 15.999 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.7574582 -0.0000000 0.0000000 -0.0000000 5.7574582 0.0000000 0.0000000 0.0000000 5.5961070 -------------------------- Born effective charges -------------------------- 1 Y 3.6780012 -0.0000000 0.0000000 0.0000000 3.6780012 0.0000000 0.0000000 0.0000000 4.0343038 2 Y 3.6780012 -0.0000000 0.0000000 0.0000000 3.6780012 0.0000000 0.0000000 0.0000000 4.0343038 3 Se -2.0678276 0.0000000 0.0000000 -0.0000000 -2.0678276 0.0000000 0.0000000 0.0000000 -2.2466898 4 O -2.6440874 0.0000000 0.0000000 -0.0000000 -2.6440874 0.0000000 0.0000000 0.0000000 -2.9109589 5 O -2.6440874 0.0000000 0.0000000 -0.0000000 -2.6440874 0.0000000 0.0000000 0.0000000 -2.9109589 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xzx) 0.00000000 (xzx) 0.00000000 (xxz) 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 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.95, Number of G-points: 313, Lambda: 0.24 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/165) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 165 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 4.147 ( 0.000 0.000 0.000) 0.000 4.147 ( 0.000 0.000 0.000) 0.000 4.315 ( 0.000 0.000 0.000) 0.000 4.315 ( 0.000 0.000 0.000) 0.000 5.702 ( 0.000 0.000 0.000) 0.000 7.597 ( 0.000 0.000 0.000) 0.000 10.716 ( 0.000 0.000 0.000) 0.000 10.716 ( 0.000 0.000 0.000) 0.000 12.460 ( 0.000 0.000 0.000) 0.000 12.658 ( 0.000 0.000 0.000) 0.000 12.658 ( 0.000 0.000 0.000) 0.000 13.659 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/165) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.557 ( 24.043 13.881 -4.066) 28.059 0.768 ( 32.439 18.729 -1.704) 37.496 1.188 ( 50.178 28.970 3.211) 58.029 4.150 ( 0.171 0.099 9.853) 9.855 4.279 ( 10.692 6.173 -4.591) 13.172 4.345 ( 2.684 1.549 -8.815) 9.344 4.844 ( 2.974 1.717 3.166) 4.671 5.678 ( -1.919 -1.108 1.494) 2.672 7.543 ( -4.544 -2.624 0.133) 5.249 10.691 ( -2.245 -1.296 1.365) 2.929 12.001 ( -22.805 -13.166 -5.965) 27.000 12.650 ( -0.580 -0.335 -1.179) 1.356 13.080 ( 19.072 11.011 23.162) 31.961 13.501 ( -11.638 -6.719 -8.186) 15.736 15.018 ( 7.256 4.189 -8.559) 11.977 ======================= Grid point 2 (3/165) ======================= q-point: ( 0.13 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( 24.754 14.292 -4.022) 28.865 1.510 ( 30.760 17.759 -1.441) 35.548 2.333 ( 47.263 27.287 3.455) 54.684 4.148 ( -0.405 -0.234 14.107) 14.114 4.445 ( 5.843 3.374 -11.897) 13.677 4.585 ( 13.318 7.689 -13.550) 20.496 4.961 ( 7.629 4.405 10.800) 13.938 5.628 ( -1.711 -0.988 2.616) 3.279 7.393 ( -7.924 -4.575 0.981) 9.202 10.604 ( -5.355 -3.092 2.246) 6.579 11.491 ( -20.314 -11.728 -3.282) 23.685 12.639 ( -0.184 -0.106 -1.971) 1.982 13.081 ( -17.458 -10.080 27.274) 33.915 13.555 ( 15.441 8.915 -11.413) 21.170 15.201 ( 7.517 4.340 -12.082) 14.877 ======================= Grid point 3 (4/165) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.712 ( 24.970 14.416 -4.493) 29.181 2.202 ( 28.258 16.315 -1.418) 32.661 3.374 ( 40.888 23.607 3.945) 47.378 4.132 ( -0.893 -0.516 14.642) 14.679 4.612 ( 8.179 4.722 -10.966) 14.473 4.810 ( 6.081 3.511 -20.142) 21.331 5.166 ( 6.000 3.464 15.625) 17.092 5.687 ( 9.977 5.760 3.654) 12.086 7.191 ( -8.835 -5.101 2.827) 10.587 10.434 ( -9.236 -5.333 2.357) 10.922 11.064 ( -15.956 -9.212 -1.143) 18.460 12.630 ( -20.131 -11.623 14.643) 27.473 12.651 ( 1.340 0.774 -2.121) 2.626 13.881 ( 11.919 6.881 -0.402) 13.769 15.348 ( 4.778 2.759 -13.152) 14.263 ======================= Grid point 4 (5/165) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.287 ( 23.909 13.804 -5.764) 28.203 2.827 ( 25.115 14.500 -2.296) 29.091 4.107 ( -1.358 -0.784 14.581) 14.665 4.181 ( 25.921 14.966 5.497) 30.432 4.817 ( 9.088 5.247 -9.048) 13.856 4.938 ( 6.553 3.783 -21.871) 23.143 5.180 ( -2.515 -1.452 13.367) 13.679 6.090 ( 21.282 12.287 6.130) 25.328 7.011 ( -5.830 -3.366 4.997) 8.383 10.177 ( -12.427 -7.175 1.880) 14.472 10.749 ( -10.953 -6.324 0.405) 12.654 12.157 ( -20.121 -11.617 9.034) 24.928 12.702 ( 3.012 1.739 -1.751) 3.894 14.111 ( 7.799 4.503 2.651) 9.388 15.423 ( 1.743 1.006 -13.076) 13.229 ======================= Grid point 5 (6/165) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.818 ( 21.224 12.254 -7.750) 25.703 3.370 ( 21.059 12.158 -4.876) 24.800 4.065 ( -2.341 -1.352 14.533) 14.782 4.519 ( 4.914 2.837 4.598) 7.303 5.025 ( 8.373 4.834 -6.821) 11.832 5.056 ( -1.927 -1.112 3.586) 4.220 5.212 ( 8.845 5.107 -9.789) 14.147 6.592 ( 20.660 11.928 6.568) 24.744 6.953 ( 1.318 0.761 5.874) 6.068 9.872 ( -13.074 -7.548 1.269) 15.149 10.554 ( -5.549 -3.204 1.496) 6.580 11.697 ( -19.036 -10.991 4.591) 22.456 12.783 ( 3.673 2.121 -1.212) 4.411 14.251 ( 4.373 2.525 3.864) 6.358 15.437 ( -0.288 -0.166 -11.669) 11.674 ======================= Grid point 6 (7/165) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.269 ( 17.124 9.886 -10.044) 22.177 3.795 ( 14.681 8.476 -8.867) 19.131 3.989 ( -4.401 -2.541 14.303) 15.179 4.561 ( 0.816 0.471 7.438) 7.497 4.976 ( -3.891 -2.247 5.837) 7.366 5.196 ( 6.000 3.464 -4.309) 8.159 5.359 ( 2.438 1.408 -8.513) 8.967 7.006 ( 11.932 6.889 -4.918) 14.629 7.068 ( 9.367 5.408 13.484) 17.285 9.594 ( -10.115 -5.840 0.751) 11.704 10.494 ( 0.508 0.293 2.209) 2.286 11.275 ( -16.700 -9.642 1.059) 19.313 12.863 ( 2.930 1.692 -0.702) 3.455 14.322 ( 1.884 1.088 3.398) 4.035 15.421 ( -0.877 -0.506 -8.322) 8.383 ======================= Grid point 7 (8/165) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.614 ( 12.326 7.116 -12.114) 18.690 3.848 ( -7.817 -4.513 13.563) 16.292 4.027 ( 4.791 2.766 -6.293) 8.379 4.605 ( 2.546 1.470 7.165) 7.745 4.886 ( -3.172 -1.831 0.820) 3.753 5.294 ( 2.203 1.272 -1.487) 2.947 5.365 ( -0.608 -0.351 -2.881) 2.966 7.150 ( 3.006 1.735 -1.771) 3.896 7.293 ( 5.702 3.292 4.602) 8.033 9.425 ( -3.838 -2.216 0.259) 4.439 10.568 ( 4.673 2.698 1.847) 5.703 10.942 ( -10.368 -5.986 -0.835) 12.000 12.912 ( 1.108 0.640 -0.231) 1.300 14.348 ( 0.451 0.261 1.353) 1.450 15.405 ( -0.406 -0.234 -3.045) 3.081 ======================= Grid point 16 (9/165) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( 14.523 25.154 0.000) 29.046 1.318 ( 18.127 31.397 0.000) 36.254 2.027 ( 27.641 47.876 0.000) 55.282 4.209 ( 1.859 3.219 0.000) 3.718 4.281 ( 0.757 1.311 0.000) 1.513 4.591 ( 9.548 16.538 0.000) 19.097 4.901 ( 2.362 4.090 0.000) 4.723 5.638 ( -1.421 -2.461 0.000) 2.842 7.441 ( -4.161 -7.207 0.000) 8.322 10.639 ( -2.314 -4.008 0.000) 4.628 11.630 ( -12.076 -20.917 0.000) 24.153 12.577 ( -2.681 -4.643 0.000) 5.362 13.260 ( -8.485 -14.696 0.000) 16.970 13.440 ( 10.986 19.028 0.000) 21.971 15.145 ( 4.182 7.243 0.000) 8.364 ======================= Grid point 17 (10/165) ======================= q-point: ( 0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.523 ( 18.536 23.374 -2.233) 29.915 1.967 ( 21.960 25.781 -0.802) 33.875 3.008 ( 33.298 36.864 2.027) 49.717 4.212 ( -4.752 6.065 14.428) 16.356 4.409 ( 11.851 -2.493 -13.600) 18.211 4.883 ( 0.966 15.811 -16.690) 23.010 5.054 ( 10.877 4.751 15.605) 19.606 5.619 ( 2.462 1.440 1.665) 3.302 7.264 ( -6.729 -7.811 1.120) 10.371 10.519 ( -6.120 -5.502 1.303) 8.332 11.213 ( -13.843 -14.799 -1.080) 20.293 12.461 ( -0.845 -14.608 2.432) 14.833 12.950 ( -13.009 -4.508 5.733) 14.914 13.802 ( 9.945 14.558 -0.940) 17.655 15.281 ( 4.815 3.020 -7.195) 9.170 ======================= Grid point 18 (11/165) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.089 ( 19.406 21.895 -3.749) 29.496 2.594 ( 21.817 21.594 -1.401) 30.728 3.873 ( 27.419 22.852 3.662) 35.881 4.195 ( -3.582 7.069 14.174) 16.239 4.611 ( 13.076 -0.648 -12.841) 18.338 5.005 ( -0.644 11.589 -18.144) 21.539 5.191 ( 0.727 -0.384 14.499) 14.523 5.867 ( 17.188 11.881 4.435) 21.361 7.071 ( -6.320 -6.375 3.131) 9.507 10.310 ( -10.335 -7.040 1.558) 12.601 10.863 ( -11.319 -10.227 -0.184) 15.256 12.199 ( -7.415 -22.203 6.409) 24.270 12.787 ( -5.748 4.972 0.281) 7.605 14.076 ( 6.021 11.714 2.009) 13.323 15.365 ( 3.741 -1.214 -10.393) 11.112 ======================= Grid point 19 (12/165) ======================= q-point: ( 0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.633 ( 18.272 19.639 -5.639) 27.411 3.162 ( 19.790 18.130 -2.966) 27.003 4.123 ( -3.080 2.358 13.250) 13.806 4.428 ( 9.825 7.124 3.885) 12.743 4.881 ( 14.157 6.030 -8.757) 17.705 5.078 ( -1.602 0.840 -4.240) 4.609 5.213 ( 1.465 10.308 -1.810) 10.567 6.345 ( 20.986 12.480 6.762) 25.335 6.947 ( -1.634 -2.521 4.630) 5.520 10.026 ( -12.872 -7.861 1.217) 15.132 10.615 ( -7.063 -6.711 0.901) 9.785 11.803 ( -11.798 -20.767 5.157) 24.435 12.802 ( -0.267 6.363 -1.118) 6.466 14.253 ( 2.268 9.065 3.913) 10.131 15.392 ( 2.557 -4.127 -11.243) 12.247 ======================= Grid point 20 (13/165) ======================= q-point: ( 0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.114 ( 15.498 16.257 -8.005) 23.845 3.645 ( 15.698 14.742 -6.233) 22.418 4.064 ( -5.159 0.685 13.604) 14.565 4.541 ( 2.140 0.309 3.624) 4.220 5.012 ( -3.147 -2.693 5.421) 6.822 5.145 ( 7.644 7.107 -2.998) 10.859 5.370 ( 0.962 9.359 -11.170) 14.604 6.814 ( 18.722 9.752 5.870) 21.911 6.977 ( 5.065 1.513 4.649) 7.039 9.724 ( -11.987 -7.127 0.791) 13.968 10.485 ( -1.575 -3.609 1.821) 4.338 11.389 ( -12.387 -18.162 2.231) 22.097 12.879 ( 0.799 6.768 -0.981) 6.885 14.345 ( -0.426 6.213 4.309) 7.573 15.382 ( 2.000 -5.130 -9.729) 11.179 ======================= Grid point 21 (14/165) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.498 ( 11.772 12.019 -10.463) 19.812 3.949 ( -5.947 -0.805 9.125) 10.921 3.988 ( 6.336 9.677 -4.220) 12.313 4.583 ( 2.152 2.247 7.768) 8.368 4.926 ( -3.646 -2.530 2.690) 5.189 5.300 ( 3.204 4.721 0.295) 5.713 5.408 ( -3.852 5.254 -7.940) 10.270 7.092 ( 5.486 2.092 -2.659) 6.445 7.175 ( 12.026 4.165 8.200) 15.139 9.490 ( -7.246 -4.408 0.412) 8.491 10.491 ( 4.621 -0.722 2.268) 5.198 11.017 ( -10.110 -14.992 -0.331) 18.085 12.951 ( -0.715 6.727 -0.549) 6.787 14.375 ( -1.509 3.700 2.803) 4.881 15.366 ( 2.009 -4.698 -5.682) 7.641 ======================= Grid point 22 (15/165) ======================= q-point: ( 0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.771 ( -1.529 2.648 0.000) 3.058 3.773 ( -1.345 2.330 -0.000) 2.691 4.104 ( -2.782 4.819 -0.000) 5.564 4.637 ( -0.872 1.510 0.000) 1.744 4.862 ( 0.166 -0.287 -0.000) 0.331 5.350 ( 0.640 -1.109 -0.000) 1.280 5.395 ( -4.889 8.467 -0.000) 9.777 7.154 ( 0.812 -1.406 0.000) 1.624 7.307 ( 1.127 -1.951 -0.000) 2.253 9.401 ( 0.111 -0.192 -0.000) 0.222 10.576 ( 1.480 -2.563 0.000) 2.959 10.802 ( 3.839 -6.650 -0.000) 7.678 12.980 ( -3.311 5.735 0.000) 6.622 14.378 ( -1.564 2.709 -0.000) 3.128 15.360 ( 2.378 -4.119 0.000) 4.756 ======================= Grid point 33 (16/165) ======================= q-point: ( 0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.033 ( 15.143 26.228 0.000) 30.286 2.511 ( 15.712 27.214 0.000) 31.424 3.739 ( 18.903 32.740 0.000) 37.805 4.342 ( 1.274 2.206 0.000) 2.547 4.414 ( 4.460 7.726 0.000) 8.921 5.127 ( 4.477 7.755 0.000) 8.955 5.136 ( 1.501 2.599 0.000) 3.001 5.767 ( 8.277 14.336 0.000) 16.554 7.095 ( -4.828 -8.362 0.000) 9.656 10.370 ( -5.408 -9.366 0.000) 10.815 10.917 ( -8.076 -13.989 0.000) 16.153 12.128 ( -10.204 -17.674 0.000) 20.408 12.877 ( -1.299 -2.249 0.000) 2.597 14.094 ( 7.700 13.337 0.000) 15.400 15.316 ( 0.216 0.374 0.000) 0.432 ======================= Grid point 34 (17/165) ======================= q-point: ( 0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.562 ( 15.549 23.923 -2.017) 28.603 3.052 ( 16.519 23.202 -1.025) 28.500 4.174 ( 3.670 7.280 5.278) 9.713 4.387 ( 2.463 6.821 3.853) 8.212 4.705 ( 14.724 12.550 -6.398) 20.377 5.108 ( -2.347 -2.429 -1.033) 3.532 5.307 ( 3.557 13.561 -1.920) 14.150 6.146 ( 15.770 14.963 3.563) 22.030 6.953 ( -2.962 -4.686 1.758) 5.816 10.139 ( -9.508 -9.969 0.498) 13.785 10.661 ( -7.179 -9.540 0.237) 11.942 11.755 ( -9.498 -21.393 2.257) 23.515 12.872 ( -0.275 4.088 -0.388) 4.115 14.324 ( 3.531 12.015 2.354) 12.743 15.300 ( 0.993 -5.013 -5.361) 7.407 ======================= Grid point 35 (18/165) ======================= q-point: ( 0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.046 ( 13.746 20.146 -4.370) 24.777 3.550 ( 14.981 19.927 -2.970) 25.106 4.168 ( -4.950 1.046 10.030) 11.234 4.499 ( 3.678 2.247 -0.334) 4.323 5.034 ( -2.609 -3.009 2.857) 4.902 5.060 ( 10.676 9.662 -2.511) 14.616 5.506 ( 0.168 16.192 -8.560) 18.316 6.579 ( 18.290 10.159 7.361) 22.179 6.922 ( 2.240 0.379 1.656) 2.811 9.852 ( -11.350 -9.417 0.440) 14.754 10.482 ( -3.790 -6.322 1.050) 7.446 11.370 ( -9.491 -21.249 1.945) 23.353 12.942 ( 1.111 7.472 -0.852) 7.602 14.454 ( -1.560 10.235 4.664) 11.355 15.263 ( 2.838 -8.316 -8.172) 12.000 ======================= Grid point 36 (19/165) ======================= q-point: ( 0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.440 ( 10.696 15.047 -7.187) 19.811 3.961 ( 9.780 16.013 -7.412) 20.174 4.067 ( -6.019 -0.495 12.684) 14.049 4.574 ( 2.215 3.479 3.143) 5.185 4.959 ( -2.930 -2.413 2.745) 4.684 5.263 ( 4.945 3.363 -0.353) 5.990 5.607 ( -5.833 14.568 -8.127) 17.672 6.964 ( 15.741 3.642 10.724) 19.392 7.017 ( 5.865 3.346 -3.526) 7.618 9.580 ( -9.173 -7.184 0.286) 11.655 10.410 ( 1.647 -3.807 1.888) 4.557 11.004 ( -8.584 -19.027 0.251) 20.875 13.044 ( 0.269 9.275 -0.816) 9.315 14.483 ( -4.577 6.982 4.505) 9.487 15.241 ( 4.400 -8.403 -7.070) 11.830 ======================= Grid point 37 (20/165) ======================= q-point: ( 0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.725 ( 7.605 9.840 -9.612) 15.718 3.920 ( -8.261 -1.630 9.862) 12.968 4.211 ( 0.514 11.475 -2.980) 11.867 4.662 ( 2.023 5.451 4.089) 7.108 4.878 ( -3.198 -2.021 0.247) 3.791 5.316 ( 1.371 -1.720 -0.038) 2.199 5.634 ( -7.955 15.379 -3.063) 17.584 7.099 ( 3.729 -1.171 1.040) 4.044 7.215 ( 7.696 -0.589 1.480) 7.859 9.412 ( -3.187 -3.308 0.109) 4.595 10.464 ( 7.262 -1.883 1.967) 7.755 10.704 ( -4.741 -15.095 -1.212) 15.868 13.119 ( -2.923 9.279 -0.348) 9.734 14.462 ( -3.832 4.790 1.770) 6.384 15.240 ( 4.439 -7.460 -2.679) 9.085 ======================= Grid point 49 (21/165) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.029 ( 12.465 21.590 0.000) 24.930 3.521 ( 13.124 22.732 0.000) 26.248 4.224 ( -1.040 -1.802 0.000) 2.080 4.475 ( 2.528 4.378 0.000) 5.055 5.008 ( 7.977 13.816 0.000) 15.953 5.042 ( -1.988 -3.443 0.000) 3.975 5.607 ( 8.361 14.481 0.000) 16.722 6.450 ( 8.503 14.728 0.000) 17.006 6.905 ( 0.257 0.445 0.000) 0.513 9.908 ( -7.285 -12.619 0.000) 14.571 10.485 ( -4.383 -7.592 0.000) 8.767 11.337 ( -11.392 -19.732 0.000) 22.785 12.972 ( 3.429 5.939 0.000) 6.858 14.539 ( 5.033 8.717 0.000) 10.065 15.177 ( -3.785 -6.556 0.000) 7.571 ======================= Grid point 50 (22/165) ======================= q-point: ( 0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.419 ( 9.908 16.210 -2.564) 19.170 3.958 ( 11.447 19.845 -2.442) 23.040 4.142 ( -4.281 -3.269 5.241) 7.516 4.573 ( 2.876 5.148 0.204) 5.900 4.978 ( -1.940 -2.378 1.109) 3.263 5.217 ( 4.594 5.055 -0.358) 6.840 5.840 ( -0.134 16.301 -4.683) 16.961 6.742 ( 12.563 6.021 5.668) 15.040 6.968 ( 3.690 3.791 -1.062) 5.395 9.648 ( -8.239 -10.389 0.070) 13.260 10.364 ( -1.684 -5.074 0.765) 5.401 10.960 ( -9.126 -18.794 0.211) 20.894 13.108 ( 3.171 8.887 -0.427) 9.445 14.649 ( -3.289 8.663 4.083) 10.126 15.070 ( 2.403 -10.277 -5.074) 11.710 ======================= Grid point 51 (23/165) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.701 ( 6.933 10.461 -5.434) 13.675 4.022 ( -5.585 -2.499 5.318) 8.107 4.298 ( 5.418 15.320 -1.237) 16.297 4.681 ( 2.824 6.763 1.968) 7.589 4.919 ( -2.929 -1.387 0.743) 3.325 5.275 ( 0.953 -1.863 -0.235) 2.106 5.950 ( -6.800 18.476 -3.980) 20.086 6.978 ( 9.824 -0.787 6.916) 12.040 7.079 ( 5.535 0.999 -3.124) 6.433 9.438 ( -5.114 -6.588 0.055) 8.340 10.335 ( 3.532 -3.373 1.552) 5.124 10.646 ( -6.452 -15.636 -0.768) 16.932 13.242 ( 0.522 9.906 -0.470) 9.930 14.613 ( -7.266 5.665 3.611) 9.896 15.058 ( 6.421 -9.185 -4.316) 12.009 ======================= Grid point 52 (24/165) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.873 ( -1.063 1.841 0.000) 2.126 3.901 ( -1.596 2.765 -0.000) 3.192 4.425 ( -5.134 8.892 0.000) 10.267 4.786 ( -3.315 5.742 0.000) 6.630 4.851 ( 0.043 -0.075 -0.000) 0.087 5.262 ( 1.907 -3.304 -0.000) 3.815 5.984 ( -10.524 18.228 -0.000) 21.048 7.054 ( 1.781 -3.085 0.000) 3.562 7.145 ( 3.452 -5.979 -0.000) 6.904 9.356 ( 1.263 -2.188 -0.000) 2.526 10.416 ( 2.558 -4.430 0.000) 5.115 10.441 ( 4.906 -8.498 -0.000) 9.813 13.302 ( -4.670 8.090 0.000) 9.341 14.570 ( -3.452 5.979 -0.000) 6.903 15.072 ( 5.151 -8.922 -0.000) 10.303 ======================= Grid point 66 (25/165) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.693 ( 6.251 10.826 0.000) 12.501 4.059 ( -2.529 -4.381 0.000) 5.059 4.328 ( 9.041 15.659 0.000) 18.082 4.693 ( 3.672 6.360 0.000) 7.344 4.940 ( -0.795 -1.376 0.000) 1.589 5.255 ( -0.630 -1.090 0.000) 1.259 6.140 ( 7.175 12.427 0.000) 14.350 6.847 ( 2.906 5.034 0.000) 5.813 7.039 ( 1.311 2.271 0.000) 2.622 9.450 ( -4.914 -8.512 0.000) 9.829 10.286 ( -1.370 -2.373 0.000) 2.740 10.622 ( -8.269 -14.323 0.000) 16.538 13.289 ( 4.868 8.432 0.000) 9.737 14.786 ( 1.812 3.138 0.000) 3.624 14.876 ( -3.900 -6.755 0.000) 7.800 ======================= Grid point 67 (26/165) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.863 ( 3.791 5.532 -2.338) 7.102 3.973 ( -3.530 -2.094 2.343) 4.726 4.550 ( 1.362 8.657 -0.242) 8.767 4.822 ( 3.115 5.295 0.411) 6.157 4.920 ( -2.493 3.024 0.064) 3.920 5.198 ( -0.503 -5.525 -0.099) 5.548 6.315 ( -4.262 16.231 -1.074) 16.816 6.954 ( 6.699 -1.210 2.953) 7.420 7.040 ( 0.041 -4.523 -1.893) 4.903 9.326 ( -1.465 -4.086 0.005) 4.341 10.281 ( 3.446 -1.744 0.692) 3.923 10.391 ( -4.188 -9.163 -0.578) 10.092 13.421 ( 0.340 7.013 -0.100) 7.022 14.708 ( -6.653 3.766 1.525) 7.796 14.888 ( 6.179 -7.135 -1.587) 9.571 ======================= Grid point 82 (27/165) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.935 ( -1.042 -1.804 0.000) 2.083 3.935 ( 1.042 1.804 0.000) 2.083 4.637 ( -0.000 -0.000 0.000) 0.000 4.856 ( -0.000 -0.000 0.000) 0.000 5.058 ( -3.986 -6.905 0.000) 7.973 5.058 ( 3.986 6.905 0.000) 7.973 6.514 ( -0.000 -0.000 0.000) 0.000 6.951 ( -0.994 -1.721 0.000) 1.988 6.951 ( 0.994 1.721 0.000) 1.988 9.283 ( -0.000 -0.000 0.000) 0.000 10.279 ( -1.070 -1.854 0.000) 2.140 10.279 ( 1.070 1.854 0.000) 2.140 13.497 ( -0.000 -0.000 0.000) 0.000 14.779 ( -1.912 -3.311 0.000) 3.823 14.779 ( 1.912 3.311 0.000) 3.823 ======================= Grid point 241 (28/165) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( 0.000 0.000 36.319) 36.319 0.781 ( 0.000 -0.000 36.319) 36.319 1.261 ( 0.000 0.000 59.017) 59.017 3.864 ( 0.000 0.000 -18.463) 18.463 3.864 ( 0.000 -0.000 -18.463) 18.463 4.504 ( 0.000 0.000 9.635) 9.635 4.504 ( 0.000 -0.000 9.635) 9.635 6.477 ( 0.000 0.000 -30.128) 30.128 7.818 ( -0.000 -0.000 14.316) 14.316 10.757 ( 0.000 0.000 3.617) 3.617 10.757 ( 0.000 -0.000 3.617) 3.617 12.628 ( 0.000 0.000 -2.701) 2.701 12.628 ( 0.000 -0.000 -2.701) 2.701 13.657 ( 0.000 0.000 -0.138) 0.138 16.751 ( 0.000 0.000 1.052) 1.052 ======================= Grid point 242 (29/165) ======================= q-point: ( 0.07 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( 12.377 7.146 28.529) 31.909 0.946 ( 17.668 10.200 25.053) 32.308 1.823 ( 36.563 21.110 42.472) 59.886 3.948 ( 7.626 4.403 -22.275) 23.952 3.960 ( 5.380 3.106 -17.702) 18.761 4.466 ( -1.396 -0.806 10.083) 10.211 4.746 ( 15.121 8.730 2.869) 17.695 6.080 ( -20.692 -11.946 0.193) 23.893 7.523 ( -10.821 -6.247 4.808) 13.388 10.754 ( -1.589 -0.918 4.221) 4.603 11.370 ( 18.172 10.492 -24.907) 32.568 12.600 ( -1.220 -0.704 -3.303) 3.591 12.670 ( 6.021 3.476 -9.976) 12.160 13.806 ( 10.334 5.966 3.378) 12.402 15.927 ( -42.447 -24.507 39.194) 62.758 ======================= Grid point 243 (30/165) ======================= q-point: ( 0.13 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( 19.351 11.172 17.485) 28.372 1.514 ( 27.689 15.986 7.240) 32.782 2.744 ( 40.373 23.310 29.497) 55.167 4.117 ( 8.018 4.629 -16.589) 18.998 4.152 ( 8.757 5.056 -24.482) 26.488 4.436 ( -1.140 -0.658 10.605) 10.686 5.115 ( 15.632 9.025 5.274) 18.805 5.757 ( -7.091 -4.094 2.597) 8.589 7.332 ( -6.927 -3.999 -4.271) 9.067 10.673 ( -5.441 -3.141 3.906) 7.398 11.368 ( -10.777 -6.222 -6.667) 14.118 12.581 ( -0.200 -0.116 -3.181) 3.189 12.775 ( -1.635 -0.944 -22.402) 22.482 14.043 ( 8.863 5.117 19.900) 22.377 15.271 ( -14.263 -8.235 18.106) 24.476 ======================= Grid point 244 (31/165) ======================= q-point: ( 0.20 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.772 ( 21.184 12.231 9.584) 26.272 2.163 ( 26.953 15.561 0.510) 31.126 3.660 ( 37.066 21.400 20.269) 47.356 4.322 ( 5.577 3.220 -24.770) 25.593 4.329 ( 9.779 5.646 -15.669) 19.314 4.413 ( -0.660 -0.381 11.806) 11.830 5.374 ( 3.475 2.007 3.984) 5.655 5.807 ( 13.374 7.721 6.176) 16.632 7.181 ( -5.763 -3.327 -3.108) 7.344 10.494 ( -9.832 -5.676 2.975) 11.736 11.063 ( -13.625 -7.866 0.659) 15.746 12.562 ( -14.976 -8.647 -15.975) 23.543 12.599 ( 1.847 1.066 -2.436) 3.238 14.221 ( 6.683 3.858 24.833) 26.005 15.128 ( -0.978 -0.565 -5.592) 5.705 ======================= Grid point 245 (32/165) ======================= q-point: ( 0.27 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.262 ( 20.334 11.740 3.267) 23.706 2.752 ( 23.041 13.302 -3.320) 26.811 4.371 ( 11.252 6.496 0.120) 12.993 4.384 ( -1.169 -0.675 10.111) 10.200 4.489 ( 20.832 12.027 -8.769) 25.603 4.585 ( 11.078 6.396 -11.403) 17.137 5.358 ( -2.821 -1.629 3.771) 4.984 6.244 ( 20.492 11.831 6.850) 24.634 7.088 ( -1.423 -0.822 2.516) 3.005 10.223 ( -12.992 -7.501 2.158) 15.156 10.773 ( -10.651 -6.149 1.548) 12.395 12.147 ( -19.422 -11.213 -9.225) 24.250 12.665 ( 3.656 2.111 -1.543) 4.495 14.358 ( 4.888 2.822 19.010) 19.830 15.135 ( 0.720 0.416 -12.933) 12.960 ======================= Grid point 246 (33/165) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.710 ( 17.727 10.235 -2.355) 20.604 3.231 ( 17.877 10.321 -7.275) 21.887 4.345 ( -2.261 -1.306 11.153) 11.455 4.474 ( 3.708 2.141 -10.388) 11.235 4.843 ( 10.626 6.135 -9.626) 15.595 5.004 ( 16.986 9.807 3.405) 19.907 5.263 ( -5.332 -3.078 4.453) 7.598 6.665 ( 14.061 8.118 0.076) 16.237 7.162 ( 8.399 4.849 12.631) 15.925 9.908 ( -13.337 -7.700 1.910) 15.518 10.580 ( -5.607 -3.237 0.639) 6.506 11.683 ( -19.897 -11.488 -5.723) 23.677 12.760 ( 4.219 2.436 -0.841) 4.944 14.443 ( 2.253 1.301 13.418) 13.667 15.153 ( 1.035 0.598 -13.980) 14.031 ======================= Grid point 247 (34/165) ======================= q-point: ( 0.40 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.083 ( 14.071 8.124 -7.213) 17.777 3.594 ( 13.438 7.758 -10.089) 18.508 4.268 ( -4.613 -2.664 11.493) 12.668 4.575 ( 4.604 2.658 -4.314) 6.846 5.069 ( 8.470 4.890 -7.161) 12.122 5.094 ( -8.432 -4.868 3.960) 10.511 5.281 ( 6.847 3.953 1.838) 8.117 6.910 ( 7.937 4.582 -3.692) 9.881 7.416 ( 10.634 6.140 17.243) 21.169 9.626 ( -10.247 -5.916 2.071) 12.013 10.520 ( 0.666 0.385 -0.155) 0.784 11.231 ( -18.359 -10.599 -4.659) 21.705 12.851 ( 3.374 1.948 -0.341) 3.910 14.462 ( -0.519 -0.299 9.021) 9.041 15.194 ( 2.671 1.542 -11.974) 12.365 ======================= Grid point 248 (35/165) ======================= q-point: ( 0.47 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.365 ( 10.056 5.806 -10.994) 15.990 3.879 ( 11.304 6.526 -9.215) 15.978 4.118 ( -8.346 -4.819 11.620) 15.096 4.637 ( -2.240 -1.293 -0.408) 2.619 4.887 ( -6.674 -3.853 -0.323) 7.713 5.227 ( 4.781 2.760 -4.590) 7.179 5.386 ( 3.059 1.766 3.158) 4.738 7.047 ( 3.378 1.950 -4.021) 5.602 7.571 ( 1.581 0.913 16.273) 16.375 9.453 ( -4.129 -2.384 2.159) 5.234 10.602 ( 5.120 2.956 0.737) 5.958 10.852 ( -12.496 -7.215 -6.577) 15.858 12.910 ( 1.495 0.863 0.039) 1.726 14.429 ( -2.030 -1.172 5.739) 6.199 15.279 ( 4.479 2.586 -8.147) 9.650 ======================= Grid point 249 (36/165) ======================= q-point: (-0.47 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.554 ( 5.977 3.451 -13.604) 15.255 3.872 ( -12.635 -7.295 11.818) 18.776 4.128 ( 9.628 5.559 -4.176) 11.876 4.385 ( -16.227 -9.369 -3.650) 19.089 4.858 ( 1.354 0.781 -1.605) 2.240 5.287 ( 0.268 0.155 -2.124) 2.147 5.453 ( 2.897 1.673 3.029) 4.513 7.047 ( -3.779 -2.182 -4.573) 6.321 7.477 ( -9.293 -5.366 14.473) 18.017 9.443 ( 3.324 1.919 1.836) 4.254 10.531 ( -7.243 -4.181 -1.775) 8.549 10.882 ( 11.116 6.418 -5.742) 14.062 12.918 ( -0.762 -0.440 0.330) 0.940 14.378 ( -2.200 -1.270 3.860) 4.622 15.396 ( 5.272 3.044 -3.791) 7.172 ======================= Grid point 250 (37/165) ======================= q-point: (-0.40 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.484 ( -16.517 -9.536 7.841) 20.621 3.695 ( 2.322 1.341 -10.795) 11.123 3.935 ( -20.786 -12.001 0.932) 24.019 4.333 ( 6.448 3.722 -8.797) 11.525 4.885 ( 0.625 0.361 -2.542) 2.642 5.243 ( -3.780 -2.182 0.149) 4.367 5.514 ( 1.656 0.956 3.460) 3.953 6.856 ( -12.696 -7.330 -4.958) 15.476 7.185 ( -13.912 -8.032 11.369) 19.680 9.598 ( 9.483 5.475 1.132) 11.009 10.441 ( -0.096 -0.056 -2.617) 2.619 11.185 ( 13.990 8.077 -6.888) 17.561 12.877 ( -2.609 -1.506 0.543) 3.061 14.328 ( -2.098 -1.211 3.561) 4.306 15.515 ( 4.708 2.718 0.275) 5.444 ======================= Grid point 251 (38/165) ======================= q-point: (-0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.028 ( -21.476 -12.399 11.683) 27.413 3.413 ( -23.660 -13.660 -0.945) 27.337 3.750 ( 1.821 1.051 -14.737) 14.886 4.413 ( -0.649 -0.375 -4.952) 5.009 4.869 ( -2.351 -1.357 -8.670) 9.085 5.121 ( -6.372 -3.679 2.271) 7.701 5.484 ( -5.055 -2.918 8.559) 10.359 6.486 ( -17.537 -10.125 -0.805) 20.266 6.912 ( -7.607 -4.392 2.107) 9.033 9.862 ( 12.433 7.178 0.316) 14.360 10.525 ( 7.145 4.125 -1.106) 8.325 11.519 ( 14.312 8.263 -10.848) 19.769 12.805 ( -3.368 -1.945 0.687) 3.950 14.275 ( -2.530 -1.461 5.215) 5.978 15.606 ( 2.790 1.611 3.618) 4.844 ======================= Grid point 252 (39/165) ======================= q-point: (-0.27 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.499 ( -23.352 -13.483 13.888) 30.331 2.831 ( -26.061 -15.046 -1.019) 30.110 3.781 ( 0.896 0.517 -16.012) 16.045 4.198 ( -19.897 -11.487 6.225) 23.803 4.798 ( -2.631 -1.519 -21.768) 21.979 4.958 ( -7.257 -4.190 4.306) 9.421 5.313 ( -7.668 -4.427 11.549) 14.552 6.061 ( -18.494 -10.677 4.842) 21.897 6.883 ( 4.689 2.707 -6.343) 8.340 10.153 ( 12.005 6.931 -0.229) 13.864 10.767 ( 13.261 7.656 2.183) 15.467 11.846 ( 13.531 7.812 -17.199) 23.236 12.730 ( -2.835 -1.637 0.687) 3.345 14.204 ( -3.690 -2.130 9.003) 9.960 15.639 ( 0.034 0.020 6.469) 6.469 ======================= Grid point 253 (40/165) ======================= q-point: (-0.20 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.952 ( -23.052 -13.309 17.293) 31.742 2.194 ( -28.300 -16.339 0.031) 32.678 3.527 ( -34.946 -20.176 16.440) 43.572 3.795 ( 0.413 0.238 -17.151) 17.158 4.713 ( -6.404 -3.697 -26.244) 27.266 4.794 ( -6.612 -3.817 6.212) 9.843 5.140 ( -8.570 -4.948 10.450) 14.392 5.699 ( -9.299 -5.369 4.500) 11.642 7.065 ( 9.490 5.479 -8.091) 13.621 10.406 ( 9.392 5.423 -0.093) 10.846 11.129 ( 17.103 9.875 5.332) 20.456 12.142 ( 11.409 6.587 -24.611) 27.915 12.678 ( -1.551 -0.895 0.339) 1.823 14.101 ( -5.075 -2.930 13.915) 15.099 15.614 ( -1.679 -0.969 10.572) 10.749 ======================= Grid point 254 (41/165) ======================= q-point: (-0.13 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.436 ( -20.659 -11.928 22.648) 32.893 1.517 ( -28.987 -16.736 4.494) 33.772 2.652 ( -38.537 -22.249 27.956) 52.552 3.803 ( 0.383 0.221 -18.143) 18.148 4.454 ( -15.133 -8.737 -23.809) 29.533 4.657 ( -4.959 -2.863 7.824) 9.695 4.895 ( -10.995 -6.348 6.981) 14.488 5.702 ( 8.517 4.917 3.078) 10.304 7.288 ( 9.196 5.309 -6.411) 12.404 10.589 ( 6.227 3.595 0.875) 7.243 11.502 ( 12.004 6.931 -0.906) 13.891 12.360 ( 7.015 4.050 -25.478) 26.735 12.655 ( -0.549 -0.317 -0.493) 0.803 13.970 ( -6.091 -3.517 14.492) 16.109 15.619 ( 4.578 2.643 21.626) 22.262 ======================= Grid point 255 (42/165) ======================= q-point: (-0.07 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( -19.335 -11.163 21.452) 30.962 1.008 ( -15.217 -8.785 30.441) 35.148 1.783 ( -34.043 -19.655 42.930) 58.208 3.819 ( 1.127 0.651 -18.645) 18.690 4.090 ( -14.207 -8.202 -20.892) 26.563 4.563 ( -3.168 -1.829 8.959) 9.677 4.645 ( -10.280 -5.935 3.203) 12.294 6.065 ( 22.255 12.849 0.829) 25.711 7.514 ( 11.710 6.761 4.350) 14.205 10.702 ( 3.521 2.033 2.322) 4.682 11.443 ( -23.239 -13.417 -24.579) 36.389 12.513 ( 7.168 4.139 -7.331) 11.057 12.645 ( -0.475 -0.274 -1.635) 1.725 13.798 ( -8.764 -5.060 3.604) 10.743 16.016 ( 33.138 19.132 36.556) 52.920 ======================= Grid point 257 (43/165) ======================= q-point: ( 0.07 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.248 ( 6.705 23.237 20.901) 31.965 1.341 ( 15.595 26.611 10.131) 32.466 2.448 ( 25.409 37.160 32.115) 55.297 3.891 ( 8.840 -1.713 -18.834) 20.876 4.272 ( 0.524 17.705 -21.958) 28.211 4.517 ( -5.408 4.861 9.265) 11.778 4.942 ( 14.349 10.226 4.514) 18.189 5.789 ( -4.998 -12.527 3.385) 13.905 7.361 ( -3.555 -8.883 -4.147) 10.428 10.667 ( 0.299 -6.205 2.455) 6.680 11.495 ( -8.759 -3.410 -9.068) 13.061 12.458 ( 2.770 -10.806 -11.015) 15.677 12.737 ( 6.671 1.351 -12.161) 13.936 13.957 ( 6.805 7.148 13.595) 16.799 15.527 ( -19.140 -9.103 26.803) 34.170 ======================= Grid point 258 (44/165) ======================= q-point: ( 0.13 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.661 ( 12.639 23.352 14.052) 30.042 1.938 ( 20.950 24.677 1.681) 32.414 3.305 ( 31.266 30.406 22.509) 49.079 4.066 ( 12.469 -2.017 -18.658) 22.532 4.445 ( 0.073 14.639 -23.035) 27.293 4.483 ( -4.168 5.217 10.943) 12.819 5.281 ( 11.235 6.320 6.001) 14.219 5.703 ( 4.473 1.293 3.932) 6.094 7.211 ( -3.850 -7.708 -5.089) 10.006 10.561 ( -4.787 -7.489 2.310) 9.184 11.209 ( -13.018 -10.163 0.609) 16.526 12.369 ( 2.797 -17.681 -10.335) 20.670 12.775 ( -3.212 0.565 -12.100) 12.532 14.153 ( 7.524 5.994 21.069) 23.161 15.248 ( -10.781 3.941 5.143) 12.578 ======================= Grid point 259 (45/165) ======================= q-point: ( 0.20 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.135 ( 14.283 22.414 7.718) 27.676 2.538 ( 20.446 20.775 -2.041) 29.220 4.092 ( 26.498 18.017 14.959) 35.363 4.267 ( 12.290 -0.394 -17.616) 21.483 4.472 ( -2.456 7.158 7.087) 10.368 4.595 ( 1.821 12.479 -16.361) 20.658 5.377 ( -0.375 -0.584 3.475) 3.544 6.020 ( 18.821 12.890 8.345) 24.290 7.084 ( -1.962 -5.944 -1.538) 6.445 10.348 ( -9.902 -8.530 1.744) 13.185 10.889 ( -11.337 -9.275 2.286) 14.825 12.157 ( -4.074 -22.763 -9.338) 24.939 12.726 ( -3.545 5.255 -4.741) 7.916 14.331 ( 5.082 6.711 18.740) 20.544 15.164 ( -4.055 2.523 -7.392) 8.801 ======================= Grid point 260 (46/165) ======================= q-point: ( 0.27 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.596 ( 13.141 20.308 2.135) 24.283 3.060 ( 17.069 16.871 -5.544) 24.631 4.367 ( 4.438 -1.536 -1.099) 4.823 4.403 ( 1.328 1.939 0.293) 2.368 4.775 ( 8.155 10.554 -14.598) 19.773 4.812 ( 16.401 15.273 5.626) 23.106 5.331 ( -4.051 -0.084 4.328) 5.929 6.488 ( 17.611 12.008 4.980) 21.889 7.057 ( 4.852 -1.990 6.053) 8.009 10.057 ( -12.640 -8.816 1.469) 15.480 10.642 ( -7.215 -6.681 1.424) 9.936 11.791 ( -11.177 -21.044 -6.049) 24.584 12.766 ( 0.641 6.370 -1.985) 6.703 14.458 ( 1.438 6.663 14.404) 15.935 15.132 ( -0.334 -1.310 -12.165) 12.240 ======================= Grid point 261 (47/165) ======================= q-point: ( 0.33 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.995 ( 10.506 16.842 -3.059) 20.084 3.475 ( 12.635 13.776 -9.003) 20.748 4.335 ( -4.081 -0.097 10.833) 11.577 4.505 ( 5.826 1.882 -6.122) 8.658 4.973 ( 5.920 4.092 -7.694) 10.535 5.178 ( 10.250 7.164 3.369) 12.951 5.244 ( -6.845 3.385 1.094) 7.715 6.817 ( 9.139 6.880 -2.468) 11.702 7.240 ( 13.920 2.463 15.380) 20.890 9.752 ( -11.732 -7.687 1.652) 14.123 10.511 ( -1.554 -3.485 0.389) 3.836 11.369 ( -13.702 -18.217 -3.957) 23.136 12.855 ( 1.547 6.620 -1.013) 6.873 14.509 ( -2.290 4.750 10.476) 11.728 15.134 ( 3.154 -2.570 -12.550) 13.193 ======================= Grid point 262 (48/165) ======================= q-point: ( 0.40 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.302 ( 7.609 12.437 -7.670) 16.474 3.794 ( 9.217 11.907 -9.398) 17.750 4.231 ( -7.369 -0.858 11.359) 13.567 4.622 ( 3.893 2.246 -1.719) 4.811 4.962 ( -5.656 -5.516 0.819) 7.943 5.243 ( -0.475 7.945 -6.916) 10.544 5.351 ( 4.125 4.901 3.721) 7.408 6.992 ( 5.392 3.163 -3.823) 7.327 7.479 ( 9.351 -0.010 16.040) 18.566 9.517 ( -7.157 -4.822 1.934) 8.844 10.522 ( 4.897 -0.299 0.100) 4.907 10.963 ( -12.530 -14.995 -3.986) 19.943 12.938 ( -0.006 6.519 -0.512) 6.539 14.483 ( -4.023 1.947 6.760) 8.104 15.194 ( 5.792 -1.541 -9.712) 11.413 ======================= Grid point 263 (49/165) ======================= q-point: ( 0.47 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.518 ( 5.019 8.603 -11.237) 15.016 3.999 ( -3.352 -0.710 5.476) 6.459 4.099 ( -1.202 8.564 -0.152) 8.649 4.571 ( -11.728 -4.313 -0.814) 12.522 4.847 ( -0.185 -0.208 -1.342) 1.371 5.299 ( 0.357 2.245 -3.692) 4.336 5.455 ( 1.111 6.888 2.931) 7.568 7.058 ( 0.339 -1.146 -4.148) 4.317 7.521 ( -1.713 -5.518 14.374) 15.492 9.423 ( -0.113 -0.596 1.881) 1.976 10.591 ( -4.431 -5.814 1.160) 7.401 10.728 ( 7.204 -2.774 -6.337) 9.987 12.978 ( -2.657 5.613 -0.156) 6.212 14.426 ( -3.666 0.756 4.110) 5.559 15.296 ( 7.046 -0.953 -5.645) 9.079 ======================= Grid point 265 (50/165) ======================= q-point: (-0.47 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.645 ( -1.129 4.761 -11.621) 12.609 3.746 ( -13.020 -4.820 9.363) 16.746 4.199 ( -16.782 -4.775 9.256) 19.751 4.298 ( 1.685 6.960 -15.102) 16.714 4.873 ( 1.164 0.708 -1.851) 2.298 5.294 ( -2.489 -0.114 -1.320) 2.820 5.533 ( -0.115 6.784 2.672) 7.293 6.963 ( -7.341 -6.126 -4.756) 10.679 7.324 ( -11.008 -9.078 12.372) 18.885 9.501 ( 6.963 3.736 1.389) 8.023 10.441 ( -2.301 -4.324 -2.348) 5.432 10.968 ( 15.761 1.972 -4.589) 16.533 12.958 ( -4.975 3.915 0.115) 6.332 14.376 ( -3.167 1.323 2.784) 4.419 15.412 ( 7.335 -1.646 -1.507) 7.667 ======================= Grid point 266 (51/165) ======================= q-point: (-0.40 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.319 ( -21.965 -6.602 10.735) 25.323 3.656 ( -13.072 -7.459 -7.915) 17.005 3.834 ( -10.599 4.396 -5.785) 12.850 4.417 ( 1.750 4.130 -5.866) 7.385 4.885 ( -0.471 -0.240 -4.670) 4.699 5.203 ( -6.357 -2.340 1.171) 6.874 5.567 ( -3.721 4.234 4.600) 7.275 6.678 ( -15.030 -9.388 -2.787) 17.939 7.025 ( -11.311 -7.162 6.840) 15.034 9.723 ( 11.518 6.628 0.630) 13.304 10.445 ( 4.765 0.580 -1.808) 5.129 11.283 ( 17.499 1.786 -7.140) 18.983 12.891 ( -5.934 2.314 0.172) 6.371 14.337 ( -3.678 2.297 3.181) 5.378 15.511 ( 6.564 -3.297 2.011) 7.616 ======================= Grid point 267 (52/165) ======================= q-point: (-0.33 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.827 ( -25.464 -7.542 12.270) 29.255 3.169 ( -26.067 -9.848 -1.881) 27.929 3.830 ( -2.316 6.474 -14.151) 15.733 4.391 ( -8.832 -1.662 0.381) 8.995 4.840 ( -3.610 -1.237 -15.141) 15.614 5.029 ( -8.098 -6.047 4.468) 11.050 5.457 ( -10.108 0.162 8.664) 13.314 6.295 ( -18.347 -7.806 3.836) 20.304 6.861 ( -1.152 -0.604 -2.991) 3.262 10.012 ( 12.590 7.276 -0.094) 14.541 10.611 ( 11.129 4.276 0.641) 11.939 11.608 ( 17.666 1.117 -11.707) 21.222 12.810 ( -5.359 1.871 -0.270) 5.683 14.286 ( -5.123 2.631 5.874) 8.226 15.566 ( 4.608 -5.511 4.576) 8.518 ======================= Grid point 268 (53/165) ======================= q-point: (-0.27 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.288 ( -26.748 -7.550 14.507) 31.352 2.582 ( -29.680 -9.122 -1.149) 31.071 3.845 ( -4.070 4.959 -13.534) 14.977 3.990 ( -29.677 -6.681 8.370) 31.550 4.755 ( -3.614 -3.792 -21.798) 22.419 4.833 ( -6.058 -7.289 4.311) 10.412 5.298 ( -8.654 2.236 8.243) 12.159 5.890 ( -18.397 -5.344 6.926) 20.371 6.957 ( 7.998 4.139 -7.026) 11.422 10.290 ( 10.950 6.167 -0.258) 12.570 10.908 ( 16.359 5.666 4.139) 17.800 11.921 ( 16.623 1.056 -17.140) 23.901 12.752 ( -3.788 2.961 -1.926) 5.179 14.205 ( -6.947 2.229 10.820) 13.050 15.557 ( 2.220 -8.027 6.801) 10.753 ======================= Grid point 269 (54/165) ======================= q-point: (-0.20 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.750 ( -25.832 -7.093 17.862) 32.197 1.950 ( -32.501 -6.939 0.825) 33.243 3.241 ( -41.986 -6.224 20.919) 47.320 3.870 ( -3.333 6.999 -17.756) 19.374 4.599 ( -9.825 -7.234 -25.091) 27.900 4.648 ( -4.509 -9.165 8.635) 13.375 5.151 ( -13.857 4.992 8.116) 16.817 5.660 ( -2.380 0.769 3.596) 4.380 7.164 ( 9.842 3.889 -7.146) 12.769 10.512 ( 8.042 4.563 0.607) 9.266 11.264 ( 18.066 2.101 4.033) 18.630 12.209 ( 13.477 3.493 -19.001) 23.556 12.738 ( -2.501 4.827 -6.289) 8.313 14.090 ( -8.235 1.819 16.081) 18.159 15.497 ( 2.753 -10.474 11.658) 15.912 ======================= Grid point 274 (55/165) ======================= q-point: ( 0.13 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.175 ( 10.570 26.420 12.679) 31.153 2.474 ( 14.388 27.364 -1.723) 30.964 3.902 ( 18.522 23.940 12.474) 32.738 4.051 ( 12.911 3.161 -15.078) 20.101 4.619 ( -4.550 8.485 0.752) 9.658 4.707 ( -0.771 10.218 -14.757) 17.966 5.354 ( 4.162 2.539 4.676) 6.756 5.873 ( 12.730 14.466 8.682) 21.135 7.036 ( -1.278 -8.965 -5.090) 10.388 10.377 ( -4.174 -10.652 0.411) 11.448 10.961 ( -9.001 -13.658 4.090) 16.861 11.983 ( -3.329 -18.976 -12.294) 22.854 12.793 ( 0.666 1.516 -5.548) 5.790 14.277 ( 7.986 5.786 13.449) 16.678 15.343 ( -10.990 4.153 2.531) 12.018 ======================= Grid point 275 (56/165) ======================= q-point: ( 0.20 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.628 ( 10.613 25.036 7.998) 28.344 2.985 ( 14.304 22.957 -4.301) 27.388 4.194 ( 10.626 -1.211 -9.613) 14.380 4.406 ( 6.576 7.395 6.264) 11.712 4.729 ( 6.781 16.156 -2.914) 17.762 4.818 ( 2.678 9.258 -8.681) 12.970 5.403 ( -1.457 4.546 3.705) 6.043 6.307 ( 17.603 14.764 9.546) 24.879 6.959 ( 1.745 -5.832 -0.832) 6.144 10.150 ( -8.792 -10.979 0.326) 14.069 10.692 ( -7.596 -9.949 2.564) 12.777 11.701 ( -5.519 -21.574 -6.947) 23.327 12.828 ( 0.139 5.261 -3.141) 6.128 14.467 ( 6.313 6.146 9.876) 13.235 15.196 ( -8.336 0.370 -3.898) 9.210 ======================= Grid point 276 (57/165) ======================= q-point: ( 0.27 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.032 ( 8.203 21.383 3.192) 23.124 3.429 ( 11.746 19.368 -7.392) 23.827 4.329 ( 5.675 -1.803 -0.932) 6.027 4.474 ( -0.012 4.545 3.169) 5.541 4.931 ( 3.934 3.737 -10.203) 11.556 5.075 ( 10.095 10.076 2.841) 14.543 5.417 ( -4.789 10.010 0.111) 11.098 6.722 ( 12.570 10.893 3.490) 16.995 7.012 ( 10.417 -2.416 7.874) 13.280 9.865 ( -10.795 -10.088 0.662) 14.789 10.507 ( -3.658 -6.568 1.183) 7.610 11.357 ( -8.691 -20.996 -3.153) 22.942 12.910 ( 1.317 7.929 -1.837) 8.245 14.604 ( 0.751 7.085 8.633) 11.193 15.073 ( -2.435 -4.444 -8.788) 10.144 ======================= Grid point 277 (58/165) ======================= q-point: ( 0.33 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.339 ( 5.175 15.994 -2.099) 16.941 3.787 ( 8.283 16.210 -8.250) 19.986 4.335 ( -3.272 0.606 10.490) 11.005 4.571 ( 4.762 4.643 -1.960) 6.934 4.971 ( -0.628 -2.505 -1.391) 2.933 5.258 ( 3.872 1.455 -1.667) 4.459 5.468 ( -3.811 16.319 -2.792) 16.989 6.938 ( 4.953 4.785 -3.069) 7.540 7.252 ( 15.164 -1.410 14.020) 20.700 9.596 ( -8.733 -7.669 1.189) 11.684 10.439 ( 2.036 -3.602 0.637) 4.187 10.988 ( -9.984 -18.474 -1.540) 21.055 13.019 ( 0.645 9.334 -1.266) 9.441 14.613 ( -6.339 4.991 7.136) 10.771 15.053 ( 5.767 -5.214 -9.812) 12.519 ======================= Grid point 278 (59/165) ======================= q-point: ( 0.40 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.548 ( 3.286 11.322 -6.592) 13.507 4.022 ( 2.719 6.858 -1.022) 7.448 4.271 ( -6.291 7.563 7.093) 12.128 4.673 ( -0.562 2.843 -0.563) 2.952 4.875 ( -4.636 -2.823 -0.075) 5.428 5.289 ( 1.263 -1.283 -3.027) 3.522 5.587 ( -2.702 16.187 -1.164) 16.453 7.026 ( 2.107 -0.017 -3.652) 4.216 7.419 ( 6.814 -5.757 12.450) 15.315 9.430 ( -3.040 -3.768 1.455) 5.055 10.506 ( 8.020 -1.337 1.063) 8.200 10.658 ( -7.727 -14.331 -2.201) 16.430 13.103 ( -2.271 9.224 -0.960) 9.548 14.528 ( -6.333 2.328 3.983) 7.836 15.136 ( 8.127 -4.005 -6.575) 11.195 ======================= Grid point 279 (60/165) ======================= q-point: (-0.53 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.692 ( 1.890 8.182 -10.139) 13.165 3.938 ( -11.177 -3.660 10.091) 15.496 4.338 ( -1.217 11.769 3.488) 12.335 4.505 ( -15.552 -1.172 -5.083) 16.404 4.861 ( 1.377 1.212 -1.180) 2.181 5.298 ( 1.100 -1.480 -2.021) 2.736 5.680 ( -4.373 14.192 0.410) 14.856 6.996 ( -3.116 -4.830 -3.988) 6.996 7.364 ( -3.797 -9.397 10.622) 14.682 9.425 ( 4.323 0.709 1.259) 4.559 10.432 ( -3.671 -7.783 -1.249) 8.695 10.701 ( 14.242 -1.217 -1.128) 14.338 13.115 ( -5.897 7.156 -0.612) 9.293 14.462 ( -4.061 3.051 1.712) 5.361 15.238 ( 8.324 -4.808 -2.826) 10.020 ======================= Grid point 280 (61/165) ======================= q-point: (-0.47 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.629 ( -18.469 -4.742 10.374) 21.707 3.760 ( -3.196 3.825 -13.253) 14.159 4.140 ( -18.754 0.409 4.317) 19.249 4.459 ( -0.494 7.312 -4.513) 8.606 4.888 ( 0.352 0.846 -2.786) 2.933 5.271 ( -3.046 -2.019 -0.681) 3.718 5.719 ( -5.745 10.253 1.268) 11.821 6.813 ( -10.118 -7.619 -2.722) 12.955 7.139 ( -9.849 -8.494 7.902) 15.218 9.585 ( 10.464 4.124 0.732) 11.271 10.371 ( 2.551 -2.268 -1.523) 3.738 10.973 ( 17.500 -1.000 -2.600) 17.720 13.048 ( -7.861 4.126 -0.402) 8.888 14.440 ( -3.586 5.163 0.577) 6.312 15.326 ( 8.213 -6.799 0.631) 10.681 ======================= Grid point 281 (62/165) ======================= q-point: (-0.40 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.207 ( -23.826 -4.810 10.472) 26.466 3.520 ( -21.869 -5.057 -5.696) 23.158 3.982 ( -5.803 8.875 -7.644) 13.072 4.487 ( -2.638 2.518 -0.653) 3.705 4.885 ( -1.773 0.416 -8.186) 8.386 5.134 ( -9.081 -4.324 2.505) 10.365 5.647 ( -10.173 1.837 2.341) 10.600 6.532 ( -14.726 -3.158 3.983) 15.579 6.911 ( -6.742 -3.812 0.915) 7.799 9.848 ( 13.350 5.126 0.039) 14.301 10.468 ( 8.480 1.621 -0.132) 8.634 11.284 ( 18.784 -0.643 -5.714) 19.644 12.941 ( -7.282 1.874 -0.816) 7.563 14.425 ( -5.190 6.200 1.796) 8.282 15.384 ( 7.324 -8.898 2.759) 11.851 ======================= Grid point 282 (63/165) ======================= q-point: (-0.33 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.708 ( -27.160 -4.615 11.401) 29.815 3.023 ( -27.841 -4.542 -2.938) 28.361 3.996 ( -4.352 9.397 -12.282) 16.065 4.370 ( -14.673 0.342 4.826) 15.450 4.810 ( -7.211 -2.716 -17.713) 19.316 4.891 ( -9.141 -6.141 5.441) 12.283 5.457 ( -8.892 -1.201 4.634) 10.099 6.212 ( -20.294 0.432 9.392) 22.366 6.884 ( 3.786 2.692 -4.356) 6.368 10.132 ( 13.177 3.877 -0.337) 13.739 10.685 ( 13.389 2.419 2.574) 13.848 11.618 ( 18.870 1.515 -9.705) 21.273 12.845 ( -4.830 0.832 -2.309) 5.417 14.374 ( -7.402 5.515 6.202) 11.121 15.396 ( 5.010 -10.538 3.064) 12.063 ======================= Grid point 290 (64/165) ======================= q-point: ( 0.20 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.115 ( 8.012 22.528 7.888) 25.178 3.449 ( 10.192 22.087 -5.778) 25.002 4.168 ( 9.954 -0.884 -6.029) 11.671 4.511 ( 1.690 3.661 3.984) 5.669 4.903 ( 2.682 2.159 -10.604) 11.149 5.058 ( 4.483 12.011 3.016) 13.170 5.591 ( -0.399 13.172 -1.144) 13.227 6.584 ( 14.567 11.307 10.757) 21.349 6.886 ( 2.269 0.114 -1.557) 2.754 9.908 ( -6.882 -12.737 -0.128) 14.478 10.498 ( -3.934 -8.800 1.244) 9.719 11.295 ( -8.172 -18.465 -3.911) 20.568 12.951 ( 2.939 6.942 -1.710) 7.730 14.562 ( 8.727 2.880 2.206) 9.451 15.182 ( -11.983 -1.458 0.176) 12.073 ======================= Grid point 291 (65/165) ======================= q-point: ( 0.27 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.426 ( 4.349 17.053 2.899) 17.836 3.812 ( 8.257 16.334 -7.260) 19.690 4.317 ( 6.183 1.983 5.397) 8.443 4.576 ( 1.575 5.339 2.095) 5.948 4.945 ( 1.326 -0.989 -3.465) 3.840 5.214 ( 3.310 3.667 -0.835) 5.010 5.715 ( -3.045 17.569 -5.444) 18.643 6.918 ( 8.538 7.752 4.494) 12.377 6.962 ( 10.063 -2.150 5.199) 11.529 9.653 ( -7.873 -10.557 0.360) 13.175 10.382 ( -0.738 -5.566 0.795) 5.671 10.961 ( -8.627 -17.724 -0.271) 19.713 13.087 ( 2.788 9.401 -1.383) 9.903 14.722 ( 4.433 3.867 1.946) 6.196 14.968 ( -7.195 -5.143 -3.532) 9.524 ======================= Grid point 292 (66/165) ======================= q-point: ( 0.33 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.623 ( 1.892 12.075 -1.757) 12.348 4.033 ( 3.548 5.192 -1.459) 6.456 4.429 ( -0.212 10.561 9.032) 13.898 4.684 ( 3.384 6.206 -0.343) 7.077 4.922 ( -2.626 -1.873 0.071) 3.226 5.248 ( 0.732 -2.377 -2.681) 3.658 5.844 ( -4.221 19.946 -5.267) 21.057 7.001 ( 1.063 1.316 -2.435) 2.965 7.182 ( 12.709 -5.442 9.504) 16.777 9.447 ( -4.828 -6.877 0.772) 8.438 10.367 ( 4.371 -3.454 1.074) 5.674 10.649 ( -7.816 -14.380 1.139) 16.407 13.221 ( 0.534 10.108 -1.364) 10.214 14.695 ( -9.422 2.784 3.545) 10.444 14.938 ( 8.528 -5.647 -6.328) 12.028 ======================= Grid point 293 (67/165) ======================= q-point: ( 0.40 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.753 ( 1.011 8.723 -4.900) 10.056 4.037 ( -3.902 -2.623 6.680) 8.169 4.520 ( -3.757 12.902 6.179) 14.791 4.735 ( -8.627 3.130 -1.990) 9.391 4.853 ( 0.228 0.665 0.037) 0.704 5.239 ( 2.471 -3.304 -2.325) 4.736 5.951 ( -6.528 18.709 -3.227) 20.077 6.989 ( -1.402 -3.440 -3.079) 4.825 7.260 ( 4.694 -9.293 7.401) 12.773 9.365 ( 1.357 -2.537 0.826) 2.994 10.410 ( -2.978 -9.400 -0.697) 9.885 10.473 ( 8.522 -1.937 2.966) 9.229 13.287 ( -4.125 8.178 -1.253) 9.245 14.581 ( -5.849 3.225 0.955) 6.747 15.034 ( 8.338 -6.013 -3.367) 10.817 ======================= Grid point 295 (68/165) ======================= q-point: (-0.53 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.801 ( -5.448 -0.851 -2.262) 5.960 3.898 ( -6.897 2.880 2.213) 7.795 4.459 ( -15.851 1.443 9.762) 18.671 4.592 ( -5.902 7.314 -4.630) 10.477 4.891 ( 0.793 1.687 -1.410) 2.338 5.260 ( 1.868 -2.008 -2.041) 3.419 5.974 ( -9.467 12.604 -2.143) 15.908 6.884 ( -5.368 -4.779 -1.649) 7.374 7.174 ( -3.460 -8.452 5.667) 10.748 9.444 ( 8.206 0.890 0.596) 8.276 10.314 ( 0.511 -3.517 -0.365) 3.572 10.671 ( 14.850 -1.539 1.341) 14.990 13.237 ( -8.372 4.278 -0.900) 9.445 14.559 ( -2.920 6.640 -1.281) 7.366 15.103 ( 7.887 -8.427 -0.255) 11.545 ======================= Grid point 296 (69/165) ======================= q-point: (-0.47 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.527 ( -17.611 -5.162 6.855) 19.590 3.812 ( -13.115 1.190 -9.265) 16.101 4.208 ( -11.599 5.350 3.669) 13.290 4.567 ( -3.836 2.899 1.144) 4.942 4.911 ( -0.212 1.507 -3.908) 4.194 5.226 ( -4.227 -1.917 -0.579) 4.678 5.852 ( -12.041 0.078 -3.345) 12.497 6.742 ( -9.034 3.211 4.741) 10.696 6.998 ( -7.576 -5.137 2.341) 9.448 9.650 ( 12.909 1.884 0.201) 13.048 10.354 ( 5.471 0.448 -0.117) 5.491 10.952 ( 18.133 -0.548 -0.788) 18.158 13.102 ( -9.321 0.968 -0.932) 9.418 14.582 ( -4.059 8.327 -1.737) 9.425 15.147 ( 8.132 -10.296 1.692) 13.229 ======================= Grid point 307 (70/165) ======================= q-point: ( 0.27 0.27 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.720 ( 1.143 11.847 1.713) 12.024 3.989 ( 5.357 1.497 -2.576) 6.130 4.478 ( 7.518 12.925 8.635) 17.267 4.682 ( 4.469 4.886 0.964) 6.691 4.922 ( 0.686 -1.021 -1.172) 1.699 5.232 ( -1.420 -1.630 -2.579) 3.365 6.064 ( 2.791 15.412 -6.218) 16.851 6.911 ( 9.199 -1.683 4.654) 10.446 7.047 ( -1.845 4.090 1.166) 4.636 9.454 ( -4.846 -8.526 0.359) 9.814 10.294 ( 0.165 -2.678 0.778) 2.793 10.649 ( -8.137 -13.014 2.201) 15.506 13.275 ( 4.340 8.599 -1.194) 9.706 14.726 ( 9.104 -3.083 -3.703) 10.300 14.909 ( -12.112 -0.557 1.391) 12.204 ======================= Grid point 308 (71/165) ======================= q-point: ( 0.33 0.27 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.831 ( 0.209 8.369 -0.350) 8.379 4.033 ( 0.763 -2.943 3.374) 4.542 4.677 ( 0.377 10.303 10.614) 14.797 4.815 ( 3.713 6.370 -1.136) 7.460 4.906 ( -3.278 0.937 -0.251) 3.419 5.166 ( -0.308 -5.623 -3.007) 6.384 6.239 ( -2.927 17.714 -5.806) 18.869 6.994 ( -1.820 -1.684 -1.021) 2.681 7.042 ( 7.528 -7.641 3.570) 11.305 9.330 ( -1.386 -4.251 0.403) 4.489 10.309 ( 3.824 -1.851 1.725) 4.585 10.421 ( -4.706 -7.998 3.281) 9.843 13.403 ( 0.283 7.063 -1.516) 7.229 14.726 ( -7.374 0.758 -0.165) 7.414 14.840 ( 6.946 -3.960 -2.538) 8.389 ======================= Grid point 309 (72/165) ======================= q-point: (-0.60 0.27 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.878 ( -3.312 1.842 -1.236) 3.986 3.988 ( -1.593 -0.109 4.454) 4.732 4.694 ( -7.288 3.490 12.529) 14.908 4.792 ( -9.897 2.226 -2.890) 10.548 4.899 ( 0.253 3.129 -1.114) 3.331 5.171 ( 5.326 -2.750 -2.736) 6.589 6.274 ( -10.474 9.933 -4.903) 15.245 6.917 ( -2.442 -1.384 -0.489) 2.849 7.084 ( 4.371 -6.831 2.222) 8.408 9.330 ( 4.327 -0.895 0.368) 4.433 10.288 ( -1.253 -2.451 1.405) 3.091 10.437 ( 9.666 -1.393 3.425) 10.349 13.406 ( -5.879 3.068 -1.422) 6.782 14.672 ( -2.538 5.909 -1.714) 6.655 14.897 ( 5.933 -7.372 -0.843) 9.500 ======================= Grid point 323 (73/165) ======================= q-point: ( 0.33 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.958 ( -1.811 -3.622 2.194) 4.606 3.958 ( 1.811 3.622 2.194) 4.606 4.778 ( -0.000 -0.000 12.381) 12.381 4.870 ( -0.000 -0.000 1.601) 1.601 5.023 ( -3.718 -7.435 -3.246) 8.924 5.023 ( 3.718 7.435 -3.246) 8.924 6.456 ( -0.000 -0.000 -5.577) 5.577 6.952 ( -0.948 -1.895 0.136) 2.123 6.952 ( 0.948 1.895 0.136) 2.123 9.286 ( -0.000 -0.000 0.239) 0.239 10.315 ( -1.323 -2.646 3.112) 4.294 10.315 ( 1.323 2.646 3.112) 4.294 13.478 ( -0.000 -0.000 -1.668) 1.668 14.764 ( -1.770 -3.539 -1.321) 4.172 14.764 ( 1.770 3.539 -1.321) 4.172 ======================= Grid point 482 (74/165) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.526 ( 0.000 0.000 33.829) 33.829 1.526 ( 0.000 -0.000 33.829) 33.829 2.486 ( -0.000 0.000 56.339) 56.339 3.424 ( 0.000 0.000 -22.818) 22.818 3.424 ( -0.000 -0.000 -22.818) 22.818 4.668 ( 0.000 0.000 5.779) 5.779 4.668 ( -0.000 -0.000 5.779) 5.779 5.722 ( 0.000 0.000 -40.095) 40.095 8.080 ( 0.000 0.000 9.711) 9.711 10.853 ( 0.000 0.000 4.896) 4.896 10.853 ( -0.000 -0.000 4.896) 4.896 12.555 ( 0.000 0.000 -3.751) 3.751 12.555 ( 0.000 -0.000 -3.751) 3.751 13.654 ( -0.000 0.000 -0.169) 0.169 16.778 ( 0.000 0.000 1.304) 1.304 ======================= Grid point 483 (75/165) ======================= q-point: ( 0.07 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( 5.455 3.149 31.370) 31.996 1.616 ( 6.361 3.673 34.261) 35.039 2.781 ( 22.572 13.032 45.676) 52.589 3.459 ( 5.419 3.129 -23.158) 23.989 3.533 ( 6.148 3.549 -22.370) 23.469 4.644 ( -0.772 -0.446 6.621) 6.680 4.838 ( 12.490 7.211 3.784) 14.910 5.660 ( -4.213 -2.432 -32.313) 32.677 7.718 ( -22.094 -12.756 9.663) 27.281 10.849 ( -2.090 -1.207 4.157) 4.807 11.127 ( 15.033 8.679 -2.493) 17.537 12.521 ( -3.370 -1.946 -5.958) 7.116 12.526 ( -0.921 -0.532 -3.196) 3.368 13.831 ( 14.082 8.130 0.237) 16.262 16.398 ( -28.039 -16.188 11.370) 34.315 ======================= Grid point 484 (76/165) ======================= q-point: ( 0.13 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.764 ( 11.641 6.721 25.283) 28.635 1.879 ( 15.886 9.172 25.643) 31.529 3.386 ( 25.093 14.487 18.542) 34.400 3.658 ( 12.733 7.351 -10.968) 18.343 3.712 ( 9.086 5.246 -21.362) 23.799 4.632 ( -0.291 -0.168 7.603) 7.611 5.172 ( 12.913 7.455 -1.918) 15.033 5.617 ( 3.550 2.049 -13.642) 14.244 7.293 ( -13.231 -7.639 0.450) 15.285 10.748 ( -6.567 -3.792 2.652) 8.033 11.278 ( -2.421 -1.398 -1.076) 2.995 12.406 ( -6.930 -4.001 -13.709) 15.873 12.521 ( 0.661 0.382 -2.021) 2.160 14.223 ( 17.182 9.920 2.112) 19.953 15.713 ( -26.816 -15.482 18.486) 36.062 ======================= Grid point 485 (77/165) ======================= q-point: ( 0.20 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.074 ( 14.298 8.255 17.840) 24.308 2.311 ( 19.721 11.386 14.114) 26.791 3.752 ( 9.666 5.581 -24.780) 27.178 3.951 ( 11.166 6.446 -19.923) 23.731 4.171 ( 26.554 15.331 22.300) 37.914 4.632 ( 0.382 0.221 8.854) 8.865 5.330 ( 2.507 1.447 -7.869) 8.385 5.912 ( 18.600 10.738 3.293) 21.728 7.092 ( -4.027 -2.325 -4.802) 6.685 10.543 ( -10.816 -6.244 1.279) 12.554 11.092 ( -11.586 -6.689 2.433) 13.597 12.182 ( -12.047 -6.955 -17.762) 22.561 12.561 ( 2.773 1.601 -0.841) 3.311 14.564 ( 11.347 6.551 4.903) 13.990 15.218 ( -15.531 -8.967 13.846) 22.657 ======================= Grid point 486 (78/165) ======================= q-point: ( 0.27 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.411 ( 14.097 8.139 10.346) 19.287 2.753 ( 17.361 10.023 4.440) 20.533 3.970 ( 9.749 5.629 -20.393) 23.294 4.217 ( 10.903 6.295 -17.497) 21.556 4.654 ( 1.784 1.030 9.670) 9.887 4.740 ( 20.980 12.113 13.667) 27.815 5.363 ( 0.287 0.166 -2.435) 2.458 6.332 ( 15.477 8.936 1.189) 17.911 7.124 ( 7.443 4.297 0.719) 8.625 10.256 ( -13.290 -7.673 0.756) 15.364 10.805 ( -11.838 -6.835 1.485) 13.750 11.860 ( -15.031 -8.678 -15.618) 23.349 12.646 ( 4.293 2.479 -0.119) 4.959 14.755 ( 5.145 2.970 9.863) 11.514 14.955 ( -7.583 -4.378 2.664) 9.153 ======================= Grid point 487 (79/165) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.721 ( 12.193 7.040 3.368) 14.477 3.110 ( 13.260 7.656 -3.204) 15.643 4.219 ( 11.302 6.525 -11.260) 17.236 4.412 ( 4.645 2.682 -8.655) 10.182 4.744 ( 6.575 3.796 4.318) 8.734 5.129 ( 12.204 7.046 4.875) 14.911 5.324 ( -4.034 -2.329 2.037) 5.085 6.623 ( 10.397 6.003 -3.252) 12.438 7.413 ( 15.229 8.792 9.571) 20.021 9.943 ( -13.030 -7.523 1.081) 15.085 10.575 ( -7.277 -4.201 -1.040) 8.467 11.492 ( -16.270 -9.393 -11.048) 21.794 12.753 ( 4.590 2.650 0.185) 5.304 14.764 ( -4.268 -2.464 14.543) 15.355 14.895 ( 2.410 1.391 -8.510) 8.954 ======================= Grid point 488 (80/165) ======================= q-point: ( 0.40 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.976 ( 9.535 5.505 -2.662) 11.327 3.390 ( 11.028 6.367 -8.141) 15.114 4.432 ( -2.260 -1.305 2.315) 3.488 4.478 ( 10.302 5.948 -3.754) 12.474 4.939 ( 8.889 5.132 -3.187) 10.747 5.167 ( -9.188 -5.305 3.867) 11.293 5.330 ( 5.552 3.206 0.419) 6.425 6.846 ( 8.433 4.869 -2.407) 10.031 7.743 ( 11.419 6.593 12.452) 18.136 9.670 ( -9.796 -5.656 1.791) 11.452 10.480 ( -0.685 -0.395 -3.430) 3.520 11.109 ( -16.197 -9.352 -6.300) 19.736 12.851 ( 3.603 2.080 0.284) 4.171 14.656 ( -4.510 -2.604 7.375) 9.028 14.976 ( 4.315 2.491 -6.448) 8.149 ======================= Grid point 489 (81/165) ======================= q-point: ( 0.47 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.165 ( 6.675 3.854 -7.468) 10.733 3.631 ( 9.376 5.413 -12.450) 16.499 4.324 ( -6.892 -3.979 7.298) 10.798 4.680 ( 6.295 3.634 3.019) 7.870 4.909 ( -11.951 -6.900 3.845) 14.325 5.120 ( 6.102 3.523 -4.762) 8.505 5.416 ( 2.263 1.307 -1.260) 2.901 6.994 ( 3.610 2.084 -1.371) 4.388 7.901 ( 1.522 0.879 13.607) 13.720 9.504 ( -3.987 -2.302 2.373) 5.180 10.539 ( 5.103 2.946 -6.993) 9.144 10.756 ( -12.906 -7.452 -1.231) 14.954 12.913 ( 1.633 0.943 0.280) 1.906 14.559 ( -3.678 -2.124 5.699) 7.108 15.100 ( 6.218 3.590 -7.657) 10.497 ======================= Grid point 490 (82/165) ======================= q-point: (-0.47 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.288 ( 3.849 2.222 -10.980) 11.845 3.797 ( 3.613 2.086 -18.229) 18.701 4.110 ( -11.362 -6.560 10.515) 16.813 4.569 ( -12.510 -7.223 12.106) 18.848 4.838 ( 3.650 2.107 1.047) 4.342 5.213 ( 1.764 1.018 -4.478) 4.920 5.454 ( 1.326 0.765 -2.787) 3.180 6.993 ( -3.912 -2.259 -1.155) 4.662 7.806 ( -9.382 -5.417 15.227) 18.688 9.492 ( 2.983 1.722 2.488) 4.249 10.474 ( -7.410 -4.278 -4.102) 9.489 10.761 ( 10.131 5.849 -4.031) 12.373 12.924 ( -0.714 -0.412 0.179) 0.844 14.486 ( -2.486 -1.435 5.695) 6.377 15.262 ( 7.475 4.316 -8.098) 11.836 ======================= Grid point 491 (83/165) ======================= q-point: (-0.40 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.342 ( 0.468 0.270 -12.533) 12.545 3.724 ( -10.733 -6.197 -15.911) 20.168 3.801 ( -14.516 -8.381 12.466) 20.889 4.339 ( -6.077 -3.509 4.582) 8.381 4.894 ( 0.403 0.232 4.348) 4.373 5.206 ( -2.175 -1.256 -3.478) 4.289 5.491 ( 1.956 1.129 -4.246) 4.809 6.811 ( -11.202 -6.467 -0.647) 12.951 7.491 ( -16.600 -9.584 16.383) 25.216 9.635 ( 8.838 5.102 2.123) 10.423 10.390 ( 0.695 0.401 -2.006) 2.161 11.028 ( 11.955 6.902 -6.734) 15.359 12.883 ( -2.644 -1.526 -0.022) 3.053 14.443 ( -1.257 -0.726 6.454) 6.615 15.437 ( 7.137 4.121 -7.236) 10.967 ======================= Grid point 492 (84/165) ======================= q-point: (-0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.241 ( -12.019 -6.939 2.170) 14.047 3.349 ( -19.717 -11.384 -4.521) 23.212 3.515 ( -6.700 -3.868 -1.183) 7.826 4.249 ( -2.708 -1.564 -10.710) 11.158 4.817 ( -7.857 -4.536 4.314) 10.046 5.123 ( -4.649 -2.684 -1.974) 5.720 5.522 ( -0.635 -0.367 -2.702) 2.800 6.524 ( -11.769 -6.795 1.600) 13.683 7.077 ( -17.442 -10.070 13.258) 24.112 9.884 ( 11.889 6.864 1.636) 13.825 10.511 ( 9.583 5.533 -0.204) 11.068 11.299 ( 10.876 6.279 -8.667) 15.259 12.809 ( -3.515 -2.030 -0.341) 4.073 14.424 ( -0.477 -0.275 7.819) 7.838 15.584 ( 5.238 3.024 -5.417) 8.119 ======================= Grid point 493 (85/165) ======================= q-point: (-0.27 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.843 ( -19.255 -11.117 17.242) 28.136 2.845 ( -22.810 -13.169 3.404) 26.558 3.445 ( -1.502 -0.867 -14.728) 14.830 4.189 ( -2.687 -1.551 -20.640) 20.872 4.502 ( -19.010 -10.975 7.349) 23.148 5.002 ( -5.487 -3.168 -0.149) 6.338 5.424 ( -6.835 -3.946 0.773) 7.931 6.239 ( -15.537 -8.970 7.899) 19.602 6.801 ( -2.861 -1.652 0.636) 3.365 10.168 ( 12.007 6.932 1.559) 13.952 10.832 ( 17.556 10.136 3.487) 20.569 11.525 ( 8.337 4.814 -11.676) 15.133 12.728 ( -3.219 -1.859 -0.863) 3.816 14.410 ( -1.021 -0.590 9.402) 9.476 15.680 ( 3.114 1.798 -2.615) 4.446 ======================= Grid point 494 (86/165) ======================= q-point: (-0.20 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.302 ( -23.008 -13.283 11.239) 28.846 2.394 ( -18.641 -10.762 23.113) 31.584 3.413 ( -1.305 -0.754 -18.628) 18.689 3.958 ( -26.226 -15.141 19.712) 36.134 4.099 ( -5.922 -3.419 -28.125) 28.945 4.877 ( -4.956 -2.862 1.752) 5.985 5.263 ( -6.658 -3.844 1.038) 7.758 5.813 ( -17.676 -10.205 4.822) 20.973 6.914 ( 10.083 5.822 -4.614) 12.524 10.430 ( 10.149 5.860 2.221) 11.928 11.289 ( 19.009 10.975 9.293) 23.836 11.698 ( 7.590 4.382 -17.035) 19.157 12.663 ( -2.287 -1.320 -1.677) 3.128 14.352 ( -4.659 -2.690 9.253) 10.703 15.756 ( 4.546 2.624 2.551) 5.836 ======================= Grid point 495 (87/165) ======================= q-point: (-0.13 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.809 ( -17.940 -10.358 22.036) 30.244 1.990 ( -15.482 -8.939 28.009) 33.228 3.325 ( -26.821 -15.485 32.099) 44.604 3.386 ( -0.831 -0.480 -21.048) 21.069 3.891 ( -11.618 -6.707 -26.583) 29.776 4.776 ( -3.615 -2.087 3.464) 5.424 5.049 ( -12.405 -7.162 5.764) 15.441 5.574 ( -1.200 -0.693 -14.653) 14.718 7.226 ( 16.711 9.648 0.934) 19.319 10.637 ( 7.469 4.312 3.431) 9.282 11.493 ( -3.221 -1.859 -0.395) 3.740 12.020 ( 18.991 10.964 -8.332) 23.458 12.620 ( -1.518 -0.876 -2.677) 3.200 14.158 ( -12.212 -7.050 4.805) 14.897 15.965 ( 14.763 8.523 10.349) 19.942 ======================= Grid point 496 (88/165) ======================= q-point: (-0.07 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.526 ( -5.301 -3.061 32.497) 33.068 1.685 ( -10.297 -5.945 32.079) 34.211 2.756 ( -20.270 -11.703 46.841) 52.363 3.382 ( 0.645 0.373 -22.447) 22.459 3.604 ( -11.380 -6.570 -23.931) 27.301 4.708 ( -2.227 -1.286 4.801) 5.447 4.772 ( -9.364 -5.406 6.084) 12.407 5.653 ( 5.051 2.916 -32.221) 32.744 7.707 ( 23.408 13.514 9.851) 28.768 10.779 ( 4.636 2.677 4.548) 7.024 11.210 ( -19.429 -11.218 -2.921) 22.624 12.405 ( 11.951 6.900 -3.829) 14.321 12.587 ( -1.330 -0.768 -3.504) 3.826 13.829 ( -13.425 -7.751 0.449) 15.509 16.441 ( 22.991 13.274 9.639) 28.243 ======================= Grid point 498 (89/165) ======================= q-point: ( 0.07 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.701 ( 7.658 13.983 25.672) 30.220 1.845 ( 3.639 15.859 29.419) 33.619 3.188 ( 17.395 24.864 32.882) 44.744 3.458 ( 8.710 0.294 -20.123) 21.929 3.764 ( 2.085 14.343 -23.693) 27.775 4.688 ( -3.359 4.086 6.291) 8.219 5.035 ( 12.062 11.525 2.784) 16.914 5.592 ( 0.213 -2.148 -19.909) 20.025 7.360 ( -8.355 -18.475 3.317) 20.546 10.731 ( 0.401 -8.071 3.262) 8.714 11.370 ( -3.583 8.764 -2.483) 9.788 12.257 ( 2.360 -18.889 -6.929) 20.258 12.597 ( -1.053 2.802 -4.456) 5.368 14.096 ( 10.576 15.072 2.521) 18.584 15.980 ( -20.278 -19.731 14.650) 31.861 ======================= Grid point 499 (90/165) ======================= q-point: ( 0.13 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.025 ( 8.723 18.876 18.372) 27.748 2.162 ( 12.852 17.520 20.280) 29.722 3.607 ( 11.192 3.790 -21.386) 24.433 3.806 ( 18.424 15.174 5.701) 24.540 3.988 ( 9.961 15.222 -5.285) 18.943 4.683 ( -2.445 5.108 7.680) 9.542 5.287 ( 5.349 3.593 -6.478) 9.137 5.742 ( 13.197 11.492 0.318) 17.502 7.104 ( -4.132 -9.959 -4.121) 11.543 10.603 ( -4.940 -9.577 1.430) 10.870 11.245 ( -11.810 -3.742 2.914) 12.727 12.099 ( 1.740 -20.554 -12.980) 24.372 12.609 ( -1.511 4.466 -4.449) 6.483 14.427 ( 11.897 8.330 5.534) 15.543 15.470 ( -20.451 -7.053 13.015) 25.246 ======================= Grid point 500 (91/165) ======================= q-point: ( 0.20 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.373 ( 7.983 20.611 13.264) 25.777 2.593 ( 15.292 15.933 9.007) 23.850 3.834 ( 11.148 3.293 -21.351) 24.310 4.119 ( 8.705 9.372 -20.977) 24.569 4.465 ( 19.667 11.580 16.767) 28.320 4.720 ( 0.279 8.963 9.240) 12.876 5.359 ( 1.273 1.847 -4.617) 5.133 6.167 ( 16.451 14.299 4.944) 22.350 7.024 ( 3.935 -4.029 -3.777) 6.781 10.371 ( -9.626 -10.207 0.226) 14.031 10.951 ( -13.216 -7.832 3.518) 15.760 11.882 ( -3.760 -18.984 -14.664) 24.281 12.649 ( 0.547 5.421 -2.160) 5.861 14.658 ( 8.406 2.339 7.800) 11.703 15.131 ( -14.586 -0.218 6.413) 15.935 ======================= Grid point 501 (92/165) ======================= q-point: ( 0.27 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.709 ( 6.077 20.563 7.718) 22.789 2.985 ( 12.502 12.620 -0.194) 17.765 4.077 ( 11.803 5.180 -14.501) 19.401 4.352 ( 7.442 6.663 -15.282) 18.257 4.700 ( 3.925 4.289 8.405) 10.220 4.990 ( 12.950 10.934 7.901) 18.700 5.370 ( -2.164 0.816 -0.011) 2.313 6.525 ( 9.847 10.027 -0.978) 14.088 7.192 ( 15.681 2.162 5.540) 16.771 10.077 ( -11.765 -9.709 0.244) 15.256 10.668 ( -9.640 -6.791 0.992) 11.833 11.587 ( -9.113 -16.436 -11.801) 22.191 12.735 ( 2.502 5.891 -0.640) 6.432 14.781 ( 4.114 0.112 11.314) 12.039 14.930 ( -8.649 0.540 -3.188) 9.233 ======================= Grid point 502 (93/165) ======================= q-point: ( 0.33 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.990 ( 3.227 18.270 2.463) 18.716 3.297 ( 9.868 11.285 -6.720) 16.428 4.341 ( 11.217 5.312 -6.412) 13.970 4.470 ( 0.266 3.573 -2.622) 4.440 4.848 ( 7.102 5.641 -0.275) 9.074 5.246 ( 5.421 1.821 2.867) 6.397 5.296 ( -4.955 2.787 1.699) 5.934 6.757 ( 7.806 6.779 -2.909) 10.740 7.531 ( 17.470 2.598 10.962) 20.787 9.784 ( -10.740 -7.960 1.108) 13.414 10.497 ( -3.548 -3.530 -1.639) 5.266 11.241 ( -12.191 -14.387 -7.431) 20.269 12.843 ( 2.402 6.204 -0.068) 6.653 14.743 ( -6.939 0.113 9.206) 11.529 14.906 ( 4.581 -0.566 -6.606) 8.059 ======================= Grid point 503 (94/165) ======================= q-point: ( 0.40 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.191 ( 1.158 14.084 -2.466) 14.346 3.572 ( 7.737 12.327 -10.654) 18.037 4.411 ( -5.070 -0.646 4.630) 6.897 4.598 ( 7.879 5.865 -0.034) 9.822 4.978 ( -0.122 -3.082 0.618) 3.146 5.143 ( -4.738 4.014 -1.136) 6.313 5.396 ( 2.846 4.208 -0.528) 5.107 6.933 ( 5.820 3.363 -1.879) 6.980 7.789 ( 10.329 -2.046 12.120) 16.055 9.562 ( -6.524 -4.961 2.015) 8.440 10.477 ( 3.208 -0.087 -4.175) 5.266 10.885 ( -12.415 -11.956 -2.986) 17.493 12.933 ( 0.525 6.035 0.053) 6.058 14.623 ( -5.748 -0.972 5.316) 7.889 15.006 ( 6.705 0.470 -6.474) 9.332 ======================= Grid point 504 (95/165) ======================= q-point: ( 0.47 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.321 ( -0.212 10.210 -6.734) 12.232 3.802 ( 3.697 11.617 -15.104) 19.410 4.253 ( -10.469 -3.176 8.521) 13.867 4.715 ( -6.117 -1.488 12.040) 13.586 4.811 ( -1.915 -0.541 -1.770) 2.663 5.204 ( 1.936 3.401 -4.867) 6.245 5.467 ( 0.370 4.770 -2.122) 5.234 7.005 ( 0.421 -1.154 -1.281) 1.775 7.827 ( -0.479 -7.883 13.198) 15.380 9.471 ( -0.035 -0.988 2.420) 2.614 10.534 ( -3.420 -5.811 -7.826) 10.330 10.654 ( 3.457 0.044 1.437) 3.744 12.976 ( -2.213 5.035 -0.028) 5.500 14.528 ( -3.821 -1.004 4.921) 6.311 15.148 ( 8.401 1.016 -7.550) 11.341 ======================= Grid point 506 (96/165) ======================= q-point: (-0.47 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.391 ( -1.866 6.835 -10.191) 12.412 3.879 ( -7.595 5.512 -18.609) 20.841 3.987 ( -13.883 -5.453 11.433) 18.793 4.471 ( -11.632 -1.766 10.339) 15.662 4.873 ( 2.374 1.218 3.160) 4.136 5.233 ( -0.885 0.277 -4.278) 4.378 5.515 ( -0.771 5.745 -3.719) 6.887 6.913 ( -7.028 -5.410 -0.908) 8.916 7.624 ( -10.373 -11.905 14.790) 21.635 9.542 ( 6.601 3.020 2.161) 7.574 10.392 ( -2.339 -3.371 -2.306) 4.707 10.860 ( 12.606 3.609 -4.537) 13.875 12.957 ( -4.629 3.273 -0.209) 5.673 14.470 ( -2.204 -0.002 5.398) 5.830 15.312 ( 9.214 0.361 -7.344) 11.789 ======================= Grid point 507 (97/165) ======================= q-point: (-0.40 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.375 ( -6.492 1.619 -10.188) 12.189 3.582 ( -19.414 -7.465 3.612) 21.110 3.724 ( -15.651 1.407 -1.439) 15.780 4.327 ( -6.082 1.963 -3.386) 7.232 4.875 ( -2.744 -2.000 4.419) 5.573 5.181 ( -4.081 -1.532 -3.081) 5.338 5.555 ( -1.292 4.513 -3.987) 6.159 6.676 ( -11.859 -5.705 0.709) 13.179 7.260 ( -15.750 -12.530 14.447) 24.774 9.746 ( 11.053 5.642 1.424) 12.491 10.416 ( 5.857 2.261 -0.770) 6.325 11.126 ( 13.427 2.755 -6.668) 15.243 12.887 ( -5.746 1.411 -0.515) 5.939 14.448 ( -1.323 1.474 6.485) 6.781 15.465 ( 8.589 -1.537 -5.985) 10.581 ======================= Grid point 508 (98/165) ======================= q-point: (-0.33 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.112 ( -19.774 -6.573 2.793) 21.024 3.130 ( -22.425 -8.199 9.142) 25.567 3.551 ( -7.967 5.909 -10.552) 14.483 4.254 ( -4.870 1.612 -16.227) 17.019 4.703 ( -12.959 -5.982 5.363) 15.247 5.068 ( -5.840 -3.075 -0.630) 6.630 5.515 ( -6.007 -0.848 -1.308) 6.206 6.437 ( -12.563 -1.176 5.150) 13.629 6.882 ( -11.564 -8.233 6.833) 15.754 10.020 ( 12.617 6.227 0.767) 14.091 10.641 ( 14.114 7.024 1.916) 15.882 11.373 ( 12.065 1.379 -9.213) 15.243 12.795 ( -5.354 0.184 -1.086) 5.466 14.446 ( -1.540 2.700 8.218) 8.787 15.573 ( 6.951 -4.252 -3.796) 8.990 ======================= Grid point 509 (99/165) ======================= q-point: (-0.27 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.619 ( -24.947 -8.678 5.745) 27.031 2.665 ( -22.389 -6.924 20.044) 30.837 3.500 ( -5.539 5.815 -16.736) 18.563 4.173 ( -5.606 -1.133 -27.011) 27.610 4.301 ( -24.023 -6.897 15.061) 29.181 4.928 ( -5.521 -4.353 2.227) 7.375 5.368 ( -7.585 -1.446 -0.599) 7.745 6.092 ( -22.045 -4.814 9.596) 24.520 6.819 ( 5.464 3.203 -4.468) 7.751 10.298 ( 11.876 5.614 0.939) 13.169 11.030 ( 20.116 8.012 6.773) 22.688 11.578 ( 10.045 1.921 -13.663) 17.066 12.711 ( -4.007 -0.291 -2.072) 4.520 14.434 ( -3.868 3.023 9.629) 10.808 15.630 ( 6.518 -6.874 -0.101) 9.473 ======================= Grid point 510 (100/165) ======================= q-point: (-0.20 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.102 ( -24.103 -6.314 14.591) 28.874 2.220 ( -20.061 -6.585 24.609) 32.425 3.465 ( -5.082 5.489 -20.253) 21.590 3.748 ( -29.761 -4.175 20.625) 36.449 4.028 ( -10.190 -3.386 -23.356) 25.706 4.794 ( -3.946 -5.402 4.644) 8.144 5.236 ( -8.791 1.244 -1.177) 8.956 5.695 ( -15.657 -1.440 -0.166) 15.724 7.033 ( 12.679 5.289 -3.903) 14.282 10.541 ( 9.594 4.833 1.982) 10.924 11.383 ( 12.113 -2.962 6.649) 14.132 11.839 ( 14.887 11.302 -14.250) 23.504 12.649 ( -2.629 -0.675 -3.403) 4.353 14.342 ( -10.415 1.884 7.721) 13.101 15.708 ( 12.746 -7.672 7.202) 16.529 ======================= Grid point 515 (101/165) ======================= q-point: ( 0.13 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.484 ( 7.593 25.031 9.655) 27.883 2.559 ( 9.473 21.223 16.735) 28.639 3.656 ( 11.621 2.298 -18.746) 22.175 4.113 ( 4.224 12.176 -24.239) 27.452 4.296 ( 14.918 15.908 16.118) 27.118 4.825 ( -1.613 8.329 6.172) 10.491 5.357 ( 2.505 4.396 -3.919) 6.400 6.065 ( 13.721 19.243 8.367) 25.071 6.912 ( 1.309 -8.602 -5.786) 10.449 10.381 ( -4.533 -12.109 -0.042) 12.930 11.080 ( -11.512 -12.870 6.791) 18.555 11.691 ( 1.017 -17.614 -13.670) 22.319 12.695 ( 0.622 4.362 -3.526) 5.643 14.529 ( 8.186 2.056 8.969) 12.316 15.413 ( -15.808 -0.038 3.627) 16.219 ======================= Grid point 516 (102/165) ======================= q-point: ( 0.20 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.863 ( 5.576 26.407 9.980) 28.775 2.935 ( 10.038 17.334 4.118) 20.449 3.906 ( 12.972 4.071 -14.541) 19.907 4.304 ( 6.407 8.496 -20.825) 23.386 4.653 ( 8.756 8.351 11.205) 16.491 4.939 ( 4.904 10.496 6.422) 13.246 5.421 ( -0.604 4.629 -1.686) 4.963 6.481 ( 10.601 16.368 6.109) 20.436 6.939 ( 10.695 -4.185 -0.765) 11.510 10.144 ( -8.133 -11.934 -0.966) 14.474 10.762 ( -10.202 -10.755 3.791) 15.301 11.502 ( -2.544 -17.436 -10.565) 20.545 12.768 ( 1.556 6.451 -2.143) 6.973 14.667 ( 7.128 -1.004 7.387) 10.314 15.158 ( -14.299 1.659 0.751) 14.415 ======================= Grid point 517 (103/165) ======================= q-point: ( 0.27 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.175 ( 1.302 21.239 9.771) 23.415 3.276 ( 9.003 18.473 -6.311) 21.497 4.186 ( 12.794 5.745 -7.768) 16.033 4.485 ( 4.181 6.696 -9.824) 12.603 4.811 ( 3.910 5.665 4.051) 7.987 5.152 ( 7.599 4.567 3.368) 9.484 5.428 ( -4.263 6.063 -0.100) 7.412 6.731 ( 4.316 9.910 -1.301) 10.888 7.206 ( 19.726 -0.801 8.375) 21.445 9.871 ( -9.455 -10.450 -0.222) 14.094 10.528 ( -5.702 -6.926 0.804) 9.007 11.247 ( -6.859 -16.366 -6.672) 18.958 12.878 ( 2.310 8.118 -0.946) 8.494 14.769 ( 6.067 -1.308 4.522) 7.679 14.941 ( -11.463 0.280 -1.317) 11.542 ======================= Grid point 518 (104/165) ======================= q-point: ( 0.33 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.357 ( -0.868 15.381 3.706) 15.845 3.613 ( 6.352 20.521 -7.815) 22.859 4.426 ( 6.245 3.390 -1.203) 7.206 4.579 ( 0.853 7.221 1.007) 7.341 4.928 ( 3.859 1.629 -0.931) 4.291 5.226 ( -0.923 -1.428 0.486) 1.768 5.453 ( -1.663 11.012 -0.890) 11.172 6.882 ( 4.264 5.197 -2.225) 7.081 7.514 ( 16.578 -4.278 9.874) 19.765 9.623 ( -7.568 -7.910 1.113) 11.004 10.430 ( 0.324 -3.097 -1.418) 3.421 10.943 ( -9.470 -14.255 -2.599) 17.310 12.999 ( 1.176 9.001 -0.482) 9.091 14.749 ( -9.189 0.044 3.627) 9.879 14.877 ( 7.013 -1.970 -4.315) 8.467 ======================= Grid point 519 (105/165) ======================= q-point: ( 0.40 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.469 ( -2.291 12.461 -0.400) 12.676 3.898 ( 3.246 18.236 -9.731) 20.923 4.407 ( -8.177 0.632 4.941) 9.575 4.720 ( 4.580 6.289 3.728) 8.627 4.903 ( -6.459 -2.828 3.689) 7.958 5.203 ( 0.681 0.303 -3.991) 4.060 5.553 ( -1.041 11.777 -2.891) 12.171 6.971 ( 2.234 0.204 -1.719) 2.826 7.665 ( 8.271 -9.843 9.876) 16.212 9.468 ( -2.472 -4.316 1.930) 5.336 10.463 ( 4.571 -1.916 -4.463) 6.670 10.661 ( -7.055 -9.036 1.973) 11.633 13.086 ( -1.840 8.600 -0.530) 8.811 14.607 ( -6.291 -0.646 2.940) 6.975 14.997 ( 8.350 -1.406 -5.649) 10.179 ======================= Grid point 520 (106/165) ======================= q-point: (-0.53 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.529 ( -3.761 9.575 -4.587) 11.264 4.067 ( -2.212 10.577 -8.801) 13.936 4.201 ( -15.044 0.494 3.166) 15.382 4.686 ( -12.707 0.678 11.914) 17.432 4.848 ( 2.545 2.576 1.512) 3.925 5.225 ( 1.444 -1.119 -4.680) 5.024 5.637 ( -3.094 11.470 -4.314) 12.639 6.949 ( -2.752 -3.974 -0.990) 4.934 7.601 ( -1.656 -13.687 10.790) 17.507 9.461 ( 4.311 -0.176 1.911) 4.719 10.398 ( -3.514 -5.909 -2.181) 7.213 10.681 ( 10.053 1.279 -0.250) 10.137 13.100 ( -5.428 6.524 -0.713) 8.517 14.521 ( -3.392 0.545 3.437) 4.860 15.136 ( 9.401 -2.309 -6.290) 11.545 ======================= Grid point 521 (107/165) ======================= q-point: (-0.47 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.519 ( -6.372 4.817 -8.853) 11.924 3.867 ( -18.031 -4.388 11.351) 21.753 4.032 ( -14.302 7.538 -10.880) 19.487 4.502 ( -10.110 4.231 4.251) 11.755 4.888 ( -0.151 0.406 4.206) 4.228 5.215 ( -1.216 -1.817 -4.318) 4.840 5.670 ( -4.643 7.917 -4.911) 10.409 6.805 ( -8.092 -3.715 0.704) 8.932 7.355 ( -9.717 -13.826 11.668) 20.536 9.606 ( 10.009 3.033 1.128) 10.519 10.350 ( 2.555 -0.611 -0.432) 2.663 10.907 ( 13.287 1.252 -3.070) 13.695 13.032 ( -7.669 3.479 -0.898) 8.469 14.496 ( -1.631 2.745 4.117) 5.210 15.270 ( 9.615 -4.530 -5.478) 11.957 ======================= Grid point 522 (108/165) ======================= q-point: (-0.40 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.355 ( -14.376 -3.664 -7.748) 16.737 3.475 ( -22.127 -3.173 13.469) 26.098 3.829 ( -14.545 8.000 -6.709) 17.904 4.394 ( -7.828 3.956 -9.677) 13.060 4.830 ( -6.285 -1.925 4.884) 8.189 5.139 ( -5.002 -2.483 -1.880) 5.892 5.618 ( -6.266 0.287 -3.694) 7.279 6.647 ( -9.254 4.433 3.722) 10.915 7.011 ( -13.561 -11.483 9.145) 19.985 9.848 ( 12.851 3.989 -0.108) 13.457 10.480 ( 10.278 3.666 1.250) 10.984 11.155 ( 13.492 0.780 -5.767) 14.693 12.916 ( -7.672 0.906 -1.330) 7.839 14.510 ( -1.294 4.720 5.615) 7.448 15.371 ( 8.650 -7.641 -3.827) 12.159 ======================= Grid point 523 (109/165) ======================= q-point: (-0.33 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.973 ( -22.442 -4.933 -0.574) 22.985 3.019 ( -24.346 -5.584 16.782) 30.093 3.713 ( -9.602 9.340 -13.071) 18.716 4.288 ( -7.732 1.081 -21.371) 22.752 4.617 ( -15.725 -1.272 9.647) 18.492 4.996 ( -7.239 -3.716 2.676) 8.565 5.479 ( -6.944 -2.589 -1.778) 7.622 6.460 ( -20.698 1.877 11.538) 23.771 6.795 ( -0.233 1.194 -3.078) 3.310 10.120 ( 13.550 3.312 -0.747) 13.969 10.764 ( 16.695 3.803 4.486) 17.700 11.398 ( 12.747 2.630 -9.818) 16.303 12.795 ( -6.054 -0.595 -2.232) 6.480 14.535 ( -2.345 5.844 7.940) 10.134 15.414 ( 7.122 -11.030 -1.372) 13.201 ======================= Grid point 531 (110/165) ======================= q-point: ( 0.20 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.277 ( 5.416 15.934 -1.405) 16.888 3.390 ( 6.805 24.309 9.415) 26.942 4.009 ( 14.324 6.518 -7.509) 17.437 4.460 ( 6.616 7.084 -13.274) 16.437 4.809 ( 3.460 6.424 6.137) 9.535 5.104 ( 3.235 5.697 1.088) 6.641 5.557 ( -1.349 8.681 -2.470) 9.126 6.812 ( 3.023 15.713 6.891) 17.422 6.866 ( 13.848 -2.735 2.396) 14.318 9.896 ( -6.448 -12.346 -0.986) 13.963 10.536 ( -4.758 -10.703 2.196) 11.917 11.187 ( -4.928 -13.972 -5.700) 15.874 12.913 ( 3.215 7.859 -1.578) 8.637 14.632 ( 6.654 -2.249 4.154) 8.160 15.171 ( -13.561 -0.576 -1.342) 13.639 ======================= Grid point 532 (111/165) ======================= q-point: ( 0.27 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.487 ( 2.122 12.974 0.472) 13.154 3.736 ( 5.824 21.331 2.397) 22.241 4.317 ( 11.504 7.585 -2.510) 14.006 4.636 ( 3.637 8.493 -2.535) 9.581 4.894 ( 1.922 2.259 1.941) 3.545 5.189 ( 2.404 -0.151 -0.334) 2.432 5.626 ( -2.582 12.779 -3.663) 13.542 6.909 ( -0.091 7.147 -0.967) 7.212 7.161 ( 17.202 -3.382 8.490) 19.479 9.659 ( -6.912 -10.355 0.076) 12.450 10.397 ( -1.368 -5.665 0.600) 5.859 10.941 ( -6.893 -13.644 -1.673) 15.378 13.059 ( 3.003 9.527 -1.031) 10.042 14.726 ( 7.066 -2.820 -0.801) 7.650 14.937 ( -12.024 -0.700 0.162) 12.046 ======================= Grid point 533 (112/165) ======================= q-point: ( 0.33 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.624 ( -0.840 11.883 1.423) 11.997 4.009 ( 4.236 14.166 -0.822) 14.808 4.519 ( 1.326 7.371 -0.077) 7.489 4.751 ( 0.005 9.352 4.984) 10.597 4.935 ( 1.024 0.259 0.928) 1.406 5.185 ( -0.269 -2.889 -0.959) 3.056 5.732 ( -2.316 16.082 -5.608) 17.189 6.957 ( -0.069 2.165 -1.661) 2.730 7.363 ( 13.311 -10.391 6.923) 18.250 9.467 ( -4.071 -7.278 1.016) 8.401 10.373 ( 2.916 -2.369 -0.431) 3.782 10.686 ( -7.176 -10.815 1.903) 13.118 13.194 ( 0.626 9.688 -1.021) 9.762 14.731 ( -7.903 -1.809 -1.362) 8.221 14.839 ( 6.503 -1.716 -1.376) 6.865 ======================= Grid point 534 (113/165) ======================= q-point: ( 0.40 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.698 ( -3.651 10.175 -0.119) 10.810 4.146 ( 0.586 2.781 2.205) 3.597 4.506 ( -11.323 10.434 -3.626) 15.818 4.841 ( 1.658 3.662 1.273) 4.217 4.903 ( -7.931 4.856 12.327) 15.441 5.164 ( 2.384 -3.531 -4.226) 6.000 5.844 ( -4.275 15.747 -6.855) 17.699 6.945 ( -1.148 -2.315 -1.229) 2.862 7.411 ( 6.573 -14.471 6.265) 17.084 9.389 ( 1.689 -3.355 1.263) 3.963 10.388 ( -1.069 -4.402 -1.267) 4.704 10.551 ( 3.603 -2.544 3.879) 5.874 13.258 ( -3.771 7.663 -1.265) 8.634 14.603 ( -5.263 0.580 0.968) 5.382 14.947 ( 8.336 -3.476 -4.291) 9.999 ======================= Grid point 536 (114/165) ======================= q-point: (-0.53 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.690 ( -6.816 5.659 -4.015) 9.726 4.066 ( -8.681 -3.391 9.275) 13.149 4.381 ( -14.639 9.542 -8.598) 19.475 4.753 ( -12.122 5.031 7.934) 15.336 4.898 ( 0.068 2.149 5.361) 5.776 5.183 ( 2.341 -2.372 -4.743) 5.797 5.868 ( -7.882 8.921 -7.299) 13.964 6.884 ( -3.462 -0.617 0.887) 3.627 7.311 ( -1.214 -13.762 6.784) 15.391 9.461 ( 8.068 0.102 0.924) 8.121 10.318 ( -0.445 -1.854 0.608) 2.001 10.696 ( 11.438 0.280 0.979) 11.483 13.212 ( -7.952 3.953 -1.274) 8.972 14.561 ( -2.175 3.598 1.329) 4.409 15.053 ( 8.813 -5.782 -4.112) 11.314 ======================= Grid point 537 (115/165) ======================= q-point: (-0.47 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.554 ( -11.384 -1.450 -5.667) 12.799 3.806 ( -17.747 -2.026 10.283) 20.611 4.183 ( -16.113 7.078 -4.559) 18.180 4.600 ( -10.523 4.239 -2.171) 11.550 4.894 ( -2.238 0.083 4.742) 5.244 5.178 ( -1.296 -1.190 -3.269) 3.713 5.747 ( -9.275 -1.725 -5.876) 11.115 6.840 ( -5.218 8.058 2.987) 10.054 7.101 ( -8.717 -10.008 7.299) 15.147 9.653 ( 12.236 1.388 0.026) 12.314 10.363 ( 5.746 1.523 0.921) 6.016 10.924 ( 13.603 0.712 -1.707) 13.728 13.077 ( -9.464 0.646 -1.250) 9.568 14.585 ( -1.056 5.986 1.931) 6.378 15.133 ( 8.554 -8.689 -2.814) 12.514 ======================= Grid point 548 (116/165) ======================= q-point: ( 0.27 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.724 ( 2.928 10.013 -1.154) 10.496 4.032 ( 4.379 7.701 6.045) 10.725 4.508 ( 9.953 10.656 -2.643) 14.819 4.831 ( 6.412 10.121 5.554) 13.206 4.913 ( -0.107 0.160 2.651) 2.658 5.161 ( -0.777 -2.546 -1.903) 3.272 5.907 ( 1.890 13.741 -8.367) 16.199 6.978 ( 5.962 -1.589 1.414) 6.330 7.111 ( -1.275 0.135 4.370) 4.554 9.464 ( -4.649 -8.420 0.459) 9.629 10.318 ( 0.829 -1.756 1.323) 2.350 10.696 ( -6.387 -10.560 1.893) 12.485 13.246 ( 4.103 8.315 -1.347) 9.370 14.667 ( 6.042 -2.592 -1.649) 6.778 14.911 ( -10.078 -1.945 -1.085) 10.321 ======================= Grid point 549 (117/165) ======================= q-point: ( 0.33 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.849 ( -0.967 10.162 1.860) 10.376 4.118 ( 2.302 -1.526 4.361) 5.162 4.726 ( 1.121 11.049 -3.680) 11.700 4.880 ( -3.397 1.891 1.990) 4.368 5.005 ( 3.465 5.194 4.415) 7.647 5.113 ( -1.508 -2.728 5.981) 6.745 6.074 ( -1.486 16.321 -9.789) 19.089 6.972 ( -4.268 -0.563 -0.865) 4.391 7.117 ( 9.033 -12.555 3.031) 15.761 9.341 ( -1.161 -4.693 0.559) 4.867 10.348 ( 2.537 0.279 1.814) 3.131 10.507 ( -3.657 -6.998 4.160) 8.925 13.366 ( 0.231 6.571 -1.730) 6.798 14.699 ( -3.178 -0.599 -2.043) 3.825 14.798 ( 2.709 -2.605 -1.341) 3.990 ======================= Grid point 550 (118/165) ======================= q-point: (-0.60 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.866 ( -6.737 5.246 0.537) 8.555 4.109 ( -0.129 -2.897 6.146) 6.796 4.700 ( -12.068 6.211 -4.842) 14.410 4.889 ( 0.413 2.526 -0.145) 2.563 5.024 ( -8.629 1.162 14.129) 16.596 5.093 ( 4.661 -0.448 -1.107) 4.812 6.113 ( -9.695 7.581 -10.177) 15.970 6.924 ( -0.369 2.435 0.767) 2.580 7.131 ( 6.099 -11.510 2.060) 13.188 9.340 ( 4.508 -1.258 0.534) 4.710 10.331 ( -2.669 -0.843 2.295) 3.620 10.518 ( 8.240 -1.085 3.694) 9.095 13.369 ( -5.389 2.847 -1.786) 6.351 14.643 ( -2.974 3.534 -0.841) 4.695 14.858 ( 6.665 -5.123 -2.520) 8.776 ======================= Grid point 564 (119/165) ======================= q-point: ( 0.33 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.024 ( -3.027 -6.055 3.763) 7.745 4.024 ( 3.027 6.055 3.763) 7.745 4.890 ( -0.000 -0.000 1.391) 1.391 4.930 ( -3.707 -7.415 -5.117) 9.742 4.930 ( 3.707 7.415 -5.117) 9.742 5.146 ( -0.000 -0.000 19.963) 19.963 6.278 ( -0.000 -0.000 -11.215) 11.215 6.957 ( -1.047 -2.093 0.308) 2.361 6.957 ( 1.047 2.093 0.308) 2.361 9.292 ( -0.000 -0.000 0.284) 0.284 10.394 ( -1.923 -3.846 3.873) 5.787 10.394 ( 1.923 3.846 3.873) 5.787 13.436 ( -0.000 -0.000 -2.116) 2.116 14.730 ( -1.782 -3.564 -1.694) 4.330 14.730 ( 1.782 3.564 -1.694) 4.330 ======================= Grid point 723 (120/165) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.189 ( 0.000 0.000 27.041) 27.041 2.189 ( 0.000 -0.000 27.041) 27.041 2.918 ( 0.000 0.000 -23.304) 23.304 2.918 ( -0.000 -0.000 -23.304) 23.304 3.613 ( -0.000 0.000 47.655) 47.655 4.749 ( 0.000 0.000 1.895) 1.895 4.749 ( 0.000 -0.000 1.895) 1.895 4.823 ( -0.000 0.000 -42.295) 42.295 8.218 ( 0.000 0.000 3.279) 3.279 10.936 ( -0.000 0.000 2.360) 2.360 10.936 ( -0.000 -0.000 2.360) 2.360 12.490 ( 0.000 0.000 -1.850) 1.850 12.490 ( 0.000 -0.000 -1.850) 1.850 13.651 ( 0.000 0.000 -0.074) 0.074 16.799 ( -0.000 -0.000 0.577) 0.577 ======================= Grid point 724 (121/165) ======================= q-point: ( 0.07 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.191 ( 2.743 1.584 27.235) 27.418 2.311 ( 7.276 4.201 28.995) 30.187 2.891 ( 0.916 0.529 -23.860) 23.884 3.028 ( 6.587 3.803 -24.280) 25.444 3.780 ( 13.300 7.679 40.840) 43.632 4.745 ( 0.129 0.074 2.915) 2.919 4.797 ( 2.768 1.598 -22.302) 22.530 4.971 ( 13.364 7.716 -14.638) 21.269 7.860 ( -24.551 -14.175 3.368) 28.549 10.904 ( -3.576 -2.064 0.615) 4.174 11.144 ( 12.648 7.303 2.362) 14.795 12.408 ( -7.502 -4.331 -4.261) 9.654 12.485 ( 0.298 0.172 -0.335) 0.481 13.832 ( 14.469 8.354 -0.018) 16.707 16.539 ( -20.273 -11.704 3.119) 23.616 ======================= Grid point 725 (122/165) ======================= q-point: ( 0.13 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.305 ( 6.658 3.844 24.722) 25.889 2.511 ( 9.390 5.421 32.212) 33.987 2.980 ( 6.990 4.036 -28.243) 29.374 3.225 ( 10.149 5.859 -24.009) 26.716 4.170 ( 18.565 10.719 27.532) 34.894 4.756 ( 0.863 0.499 4.160) 4.278 4.903 ( 6.599 3.810 -20.896) 22.242 5.401 ( 22.180 12.805 -4.974) 26.089 7.307 ( -20.032 -11.565 0.017) 23.131 10.769 ( -7.912 -4.568 -0.884) 9.179 11.322 ( 0.988 0.570 4.652) 4.790 12.155 ( -13.394 -7.733 -10.280) 18.570 12.508 ( 1.777 1.026 0.945) 2.259 14.234 ( 17.424 10.060 -0.331) 20.122 15.993 ( -23.412 -13.517 8.208) 28.253 ======================= Grid point 726 (123/165) ======================= q-point: ( 0.20 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.485 ( 8.269 4.774 20.013) 22.174 2.729 ( 8.938 5.160 22.446) 24.705 3.228 ( 14.076 8.127 -21.750) 27.152 3.496 ( 12.806 7.394 -22.640) 27.042 4.589 ( 16.261 9.389 11.977) 22.271 4.787 ( 1.731 0.999 5.705) 6.045 5.105 ( 10.165 5.869 -9.082) 14.842 5.938 ( 21.705 12.531 -0.732) 25.073 6.988 ( -6.068 -3.503 -4.939) 8.572 10.541 ( -11.369 -6.564 -1.487) 13.212 11.183 ( -12.020 -6.940 6.448) 15.304 11.837 ( -12.818 -7.400 -14.872) 20.982 12.569 ( 3.344 1.930 1.494) 4.140 14.565 ( 10.037 5.795 -2.257) 11.807 15.530 ( -15.452 -8.921 12.829) 21.976 ======================= Grid point 727 (124/165) ======================= q-point: ( 0.27 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.677 ( 7.944 4.587 14.259) 16.955 2.928 ( 8.197 4.732 9.597) 13.479 3.615 ( 18.224 10.521 -10.525) 23.528 3.810 ( 13.675 7.895 -20.335) 25.746 4.836 ( 2.454 1.417 7.256) 7.790 4.911 ( 11.369 6.564 -0.141) 13.129 5.326 ( 7.089 4.093 1.174) 8.269 6.320 ( 10.895 6.290 -1.287) 12.646 7.090 ( 14.423 8.327 -4.616) 17.282 10.251 ( -13.047 -7.533 -1.235) 15.116 10.842 ( -15.046 -8.687 2.124) 17.503 11.556 ( -11.696 -6.753 -11.954) 18.036 12.661 ( 4.395 2.537 1.418) 5.269 14.703 ( 2.286 1.320 -5.422) 6.030 15.262 ( -8.198 -4.733 15.944) 18.542 ======================= Grid point 728 (125/165) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.848 ( 6.527 3.768 8.463) 11.333 3.118 ( 8.060 4.653 3.799) 10.052 4.044 ( 17.747 10.246 -4.600) 21.002 4.114 ( 11.754 6.786 -16.700) 21.520 4.900 ( 2.991 1.727 7.844) 8.571 5.130 ( 7.464 4.309 -4.591) 9.765 5.385 ( -2.042 -1.179 3.429) 4.162 6.557 ( 10.790 6.229 -2.366) 12.682 7.516 ( 18.975 10.955 -0.752) 21.923 9.948 ( -12.372 -7.143 -0.560) 14.297 10.544 ( -9.678 -5.588 -1.574) 11.285 11.275 ( -12.358 -7.135 -8.085) 16.401 12.767 ( 4.489 2.592 1.079) 5.295 14.709 ( -1.023 -0.590 -6.386) 6.494 15.113 ( -5.017 -2.896 14.844) 15.934 ======================= Grid point 729 (126/165) ======================= q-point: ( 0.40 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.980 ( 4.697 2.712 3.162) 6.278 3.299 ( 7.183 4.147 0.450) 8.307 4.333 ( 6.424 3.709 -10.087) 12.521 4.423 ( 14.410 8.320 -1.559) 16.712 4.977 ( 3.620 2.090 5.409) 6.836 5.255 ( -4.153 -2.398 -2.819) 5.562 5.271 ( 0.628 0.363 1.210) 1.411 6.809 ( 9.788 5.651 -1.010) 11.348 7.901 ( 13.045 7.531 1.667) 15.155 9.692 ( -9.103 -5.256 0.178) 10.513 10.402 ( -2.622 -1.514 -3.196) 4.402 10.986 ( -11.929 -6.887 -4.655) 14.539 12.862 ( 3.439 1.985 0.700) 4.032 14.676 ( -1.628 -0.940 -3.904) 4.333 15.022 ( -2.565 -1.481 8.841) 9.324 ======================= Grid point 730 (127/165) ======================= q-point: ( 0.47 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.067 ( 2.779 1.604 -1.479) 3.533 3.440 ( 4.521 2.610 -4.028) 6.593 4.400 ( -0.730 -0.421 -0.630) 1.052 4.706 ( 9.107 5.258 -0.034) 10.516 5.049 ( -9.270 -5.352 6.266) 12.403 5.062 ( 3.288 1.898 -0.063) 3.797 5.336 ( 1.705 0.984 -4.853) 5.238 6.977 ( 3.983 2.300 -0.290) 4.608 8.099 ( 3.559 2.055 4.239) 5.904 9.541 ( -3.524 -2.034 0.828) 4.152 10.399 ( 1.292 0.746 -4.418) 4.663 10.747 ( -7.235 -4.177 -0.538) 8.372 12.920 ( 1.413 0.816 0.313) 1.661 14.634 ( -1.902 -1.098 0.726) 2.313 15.008 ( 1.567 0.905 -0.073) 1.811 ======================= Grid point 731 (128/165) ======================= q-point: (-0.47 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.110 ( 0.887 0.512 -5.478) 5.572 3.494 ( -0.244 -0.141 -9.114) 9.118 4.306 ( -7.126 -4.114 7.527) 11.152 4.699 ( -10.448 -6.032 1.006) 12.107 4.987 ( 4.764 2.751 10.503) 11.856 5.114 ( 0.968 0.559 -4.301) 4.444 5.355 ( 0.337 0.195 -5.603) 5.617 6.979 ( -3.971 -2.292 -0.377) 4.600 8.061 ( -6.693 -3.864 7.674) 10.891 9.535 ( 3.077 1.776 1.295) 3.781 10.384 ( -2.509 -1.448 -2.822) 4.044 10.731 ( 5.923 3.419 0.466) 6.855 12.925 ( -1.003 -0.579 -0.109) 1.163 14.593 ( -1.403 -0.810 3.967) 4.285 15.092 ( 5.323 3.073 -7.038) 9.344 ======================= Grid point 732 (129/165) ======================= q-point: (-0.40 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.109 ( -0.946 -0.546 -8.908) 8.975 3.422 ( -5.776 -3.335 -10.927) 12.802 4.077 ( -12.127 -7.002 13.120) 19.189 4.399 ( -14.167 -8.179 1.265) 16.407 5.065 ( 0.054 0.031 10.311) 10.311 5.105 ( -1.694 -0.978 -5.844) 6.162 5.382 ( 2.627 1.517 -5.516) 6.295 6.802 ( -10.539 -6.085 -0.193) 12.171 7.799 ( -15.273 -8.818 10.869) 20.716 9.677 ( 8.675 5.008 1.536) 10.134 10.366 ( 2.239 1.293 0.051) 2.586 10.941 ( 10.646 6.147 -0.933) 12.329 12.876 ( -3.010 -1.738 -0.580) 3.523 14.574 ( -0.265 -0.153 5.561) 5.570 15.239 ( 6.874 3.969 -10.628) 13.265 ======================= Grid point 733 (130/165) ======================= q-point: (-0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.065 ( -2.800 -1.617 -11.545) 11.989 3.234 ( -9.985 -5.765 -6.091) 13.040 3.754 ( -15.088 -8.711 16.532) 24.017 4.052 ( -15.211 -8.782 -5.703) 18.466 4.976 ( -7.075 -4.085 8.811) 12.016 5.043 ( -3.377 -1.949 -5.446) 6.697 5.453 ( 1.737 1.003 -3.167) 3.749 6.533 ( -11.077 -6.396 0.139) 12.792 7.373 ( -20.304 -11.722 12.030) 26.351 9.922 ( 11.859 6.847 1.747) 13.805 10.518 ( 10.943 6.318 0.830) 12.663 11.192 ( 10.302 5.948 -0.750) 11.919 12.792 ( -4.006 -2.313 -1.134) 4.763 14.578 ( 0.491 0.284 6.513) 6.538 15.397 ( 6.423 3.708 -11.627) 13.791 ======================= Grid point 734 (131/165) ======================= q-point: (-0.27 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.966 ( -12.762 -7.368 5.953) 15.894 2.974 ( -5.248 -3.030 -10.979) 12.540 3.396 ( -14.775 -8.530 15.888) 23.313 3.707 ( -13.791 -7.962 -18.712) 24.571 4.754 ( -11.674 -6.740 12.004) 18.050 4.956 ( -3.844 -2.219 -4.012) 5.983 5.395 ( -7.086 -4.091 -3.221) 8.793 6.307 ( -10.521 -6.074 0.211) 12.151 6.932 ( -13.668 -7.891 9.238) 18.288 10.211 ( 12.458 7.192 2.230) 14.556 10.877 ( 19.347 11.170 -0.122) 22.341 11.404 ( 7.509 4.335 1.113) 8.742 12.698 ( -3.899 -2.251 -1.820) 4.856 14.580 ( -0.924 -0.533 6.603) 6.688 15.541 ( 6.204 3.582 -10.150) 12.423 ======================= Grid point 735 (132/165) ======================= q-point: (-0.20 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.652 ( -13.551 -7.824 20.125) 25.492 2.801 ( -9.837 -5.680 2.856) 11.713 3.105 ( -9.328 -5.385 1.526) 10.878 3.420 ( -10.726 -6.192 -30.159) 32.603 4.443 ( -14.508 -8.376 19.885) 26.001 4.871 ( -3.297 -1.903 -2.220) 4.407 5.169 ( -10.639 -6.142 -9.042) 15.253 5.893 ( -23.476 -13.554 3.079) 27.282 6.899 ( 9.571 5.526 2.681) 11.372 10.489 ( 11.025 6.365 2.997) 13.079 11.363 ( 17.646 10.188 -9.387) 22.434 11.557 ( 8.667 5.004 10.357) 14.402 12.615 ( -3.081 -1.779 -2.566) 4.386 14.495 ( -7.303 -4.216 4.608) 9.609 15.724 ( 10.602 6.121 -5.409) 13.383 ======================= Grid point 736 (133/165) ======================= q-point: (-0.13 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.366 ( -10.158 -5.865 28.797) 31.094 2.543 ( -11.128 -6.425 18.438) 22.474 2.954 ( -4.187 -2.417 -14.571) 15.352 3.195 ( -8.726 -5.038 -31.063) 32.657 4.092 ( -15.090 -8.712 29.973) 34.669 4.806 ( -2.210 -1.276 -0.527) 2.606 4.948 ( -7.726 -4.461 -19.279) 21.243 5.339 ( -21.918 -12.654 -0.500) 25.313 7.278 ( 21.720 12.540 2.655) 25.220 10.717 ( 8.271 4.775 3.614) 10.211 11.437 ( -5.618 -3.243 -5.072) 8.234 11.987 ( 20.323 11.733 4.538) 23.902 12.555 ( -2.115 -1.221 -3.058) 3.913 14.217 ( -15.903 -9.181 1.406) 18.417 16.074 ( 19.163 11.064 0.459) 22.132 ======================= Grid point 737 (134/165) ======================= q-point: (-0.07 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.200 ( -3.782 -2.184 29.789) 30.108 2.315 ( -7.869 -4.543 24.450) 26.084 2.896 ( -0.807 -0.466 -20.722) 20.743 3.019 ( -5.987 -3.457 -25.993) 26.897 3.766 ( -11.703 -6.757 41.026) 43.194 4.767 ( -1.170 -0.676 0.832) 1.587 4.811 ( -4.344 -2.508 -19.076) 19.725 4.937 ( -11.195 -6.463 -15.245) 19.987 7.856 ( 25.092 14.487 3.766) 29.217 10.871 ( 4.762 2.749 3.488) 6.511 11.184 ( -14.777 -8.532 -1.060) 17.096 12.360 ( 10.815 6.244 -0.008) 12.488 12.515 ( -1.353 -0.781 -2.874) 3.272 13.832 ( -14.356 -8.289 0.001) 16.577 16.551 ( 18.762 10.832 1.916) 21.749 ======================= Grid point 739 (135/165) ======================= q-point: ( 0.07 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.287 ( 2.716 8.112 27.365) 28.671 2.469 ( 5.221 11.006 27.259) 29.857 2.936 ( 2.812 3.902 -22.870) 23.370 3.150 ( 5.711 7.946 -26.789) 28.520 4.027 ( 11.525 15.143 32.187) 37.392 4.773 ( -0.662 2.418 0.641) 2.588 4.885 ( 2.062 6.841 -20.748) 21.943 5.236 ( 13.730 18.679 -4.951) 23.704 7.431 ( -12.748 -23.811 2.167) 27.095 10.789 ( -2.338 -8.174 1.712) 8.673 11.354 ( 0.909 9.230 0.024) 9.275 12.162 ( -4.650 -18.801 -2.183) 19.490 12.525 ( -0.531 2.574 -2.015) 3.312 14.121 ( 10.654 17.691 0.361) 20.655 16.170 ( -15.105 -21.363 4.088) 26.481 ======================= Grid point 740 (136/165) ======================= q-point: ( 0.13 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.451 ( 4.965 10.423 21.012) 23.975 2.695 ( 5.905 12.687 28.045) 31.343 3.097 ( 9.514 7.372 -24.595) 27.382 3.371 ( 9.939 8.271 -24.938) 28.091 4.416 ( 15.114 12.597 19.665) 27.818 4.800 ( 0.128 3.764 2.686) 4.626 5.033 ( 5.859 8.447 -13.385) 16.877 5.737 ( 19.198 20.153 -0.845) 27.847 7.040 ( -8.622 -13.116 -2.205) 15.850 10.615 ( -6.788 -10.065 -0.383) 12.147 11.334 ( -9.210 -0.526 5.521) 10.751 11.853 ( -5.710 -20.471 -10.283) 23.609 12.560 ( 1.099 3.487 -0.395) 3.678 14.472 ( 10.306 11.610 -0.020) 15.524 15.700 ( -16.048 -13.713 7.700) 22.470 ======================= Grid point 741 (137/165) ======================= q-point: ( 0.20 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.659 ( 5.443 12.104 13.743) 19.105 2.909 ( 3.635 12.651 16.958) 21.467 3.419 ( 16.071 10.658 -14.442) 24.092 3.661 ( 12.890 8.856 -21.865) 26.882 4.758 ( 10.638 6.656 8.518) 15.166 4.862 ( 2.411 6.603 2.685) 7.525 5.241 ( 7.758 6.866 -3.277) 10.866 6.229 ( 12.611 15.923 1.215) 20.349 6.927 ( 7.055 -2.044 -5.417) 9.127 10.359 ( -9.825 -10.925 -1.235) 14.745 11.040 ( -16.696 -7.881 4.878) 19.096 11.591 ( -4.478 -14.937 -12.130) 19.756 12.634 ( 2.776 4.352 0.624) 5.199 14.683 ( 4.032 5.041 -2.548) 6.940 15.360 ( -10.458 -7.600 11.606) 17.373 ======================= Grid point 742 (138/165) ======================= q-point: ( 0.27 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.878 ( 3.671 14.669 7.782) 17.006 3.085 ( 3.098 11.019 8.584) 14.308 3.837 ( 17.670 11.192 -6.675) 21.955 3.985 ( 12.885 9.457 -17.875) 23.978 4.882 ( 2.077 3.242 7.667) 8.579 5.053 ( 7.502 6.847 -3.136) 10.630 5.386 ( 2.300 1.974 2.651) 4.027 6.487 ( 5.734 9.945 -1.700) 11.605 7.239 ( 21.489 5.792 -2.009) 22.347 10.067 ( -10.761 -10.115 -1.043) 14.805 10.684 ( -13.400 -7.318 0.398) 15.273 11.355 ( -7.386 -11.881 -8.770) 16.511 12.739 ( 3.451 5.237 0.910) 6.338 14.733 ( -1.046 1.314 -5.707) 5.949 15.161 ( -5.573 -5.200 14.038) 15.974 ======================= Grid point 743 (139/165) ======================= q-point: ( 0.33 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.070 ( -1.008 17.825 4.043) 18.306 3.249 ( 4.734 8.181 3.592) 10.111 4.216 ( 12.880 7.018 -8.305) 16.856 4.297 ( 11.533 10.954 -7.496) 17.584 4.948 ( 2.212 2.606 6.796) 7.607 5.217 ( 4.774 3.641 -5.800) 8.348 5.358 ( -5.409 -0.326 4.291) 6.912 6.705 ( 8.622 7.617 -1.736) 11.635 7.662 ( 19.609 3.196 0.676) 19.879 9.793 ( -9.558 -7.821 -0.254) 12.353 10.453 ( -6.248 -3.672 -2.200) 7.573 11.092 ( -9.564 -10.187 -5.627) 15.064 12.852 ( 2.640 5.819 0.786) 6.438 14.704 ( -2.327 -0.211 -5.748) 6.205 15.041 ( -2.904 -4.103 11.665) 12.702 ======================= Grid point 744 (140/165) ======================= q-point: ( 0.40 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.194 ( -5.242 17.510 1.836) 18.370 3.413 ( 4.442 7.272 -2.152) 8.789 4.400 ( 2.802 3.141 -5.379) 6.830 4.601 ( 10.256 8.744 -0.115) 13.478 5.012 ( 2.633 0.495 3.461) 4.377 5.190 ( -8.174 -1.831 1.767) 8.561 5.333 ( 0.897 4.461 -2.976) 5.436 6.907 ( 6.818 3.578 -0.687) 7.731 7.953 ( 12.389 -2.514 2.616) 12.910 9.591 ( -5.762 -4.629 0.564) 7.412 10.384 ( 0.149 -0.468 -3.518) 3.552 10.832 ( -8.756 -7.720 -2.118) 11.864 12.940 ( 0.488 5.652 0.466) 5.692 14.657 ( -2.171 -1.055 -2.055) 3.170 14.984 ( 0.413 -2.161 4.384) 4.905 ======================= Grid point 745 (141/165) ======================= q-point: ( 0.47 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.247 ( -7.057 14.437 -0.657) 16.083 3.529 ( 0.024 6.793 -8.443) 10.836 4.389 ( -5.044 -0.729 3.695) 6.295 4.778 ( -0.017 0.996 -0.870) 1.322 4.977 ( -3.006 0.086 9.978) 10.422 5.116 ( 0.237 2.009 -2.876) 3.516 5.379 ( -0.623 3.978 -4.920) 6.358 6.989 ( 0.661 -1.170 -0.325) 1.383 8.032 ( 2.851 -8.400 5.318) 10.343 9.512 ( 0.224 -0.883 1.157) 1.472 10.395 ( -0.216 -1.421 -3.938) 4.193 10.688 ( 0.051 -1.218 1.064) 1.618 12.976 ( -2.314 4.532 0.029) 5.088 14.610 ( -1.695 -1.234 2.291) 3.105 15.018 ( 4.622 0.030 -3.705) 5.924 ======================= Grid point 747 (142/165) ======================= q-point: (-0.47 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.241 ( -7.862 10.268 -3.819) 13.484 3.536 ( -6.302 5.276 -12.540) 14.994 4.223 ( -10.726 -4.158 10.388) 15.500 4.588 ( -14.034 -4.290 1.635) 14.766 5.034 ( 3.059 1.361 9.157) 9.750 5.131 ( -0.777 0.432 -3.911) 4.011 5.404 ( -1.071 5.165 -6.118) 8.078 6.902 ( -6.784 -4.785 -0.186) 8.304 7.887 ( -6.851 -12.819 8.617) 16.897 9.582 ( 6.477 2.571 1.375) 7.103 10.354 ( -0.417 -1.021 -0.670) 1.290 10.807 ( 9.616 3.597 -0.297) 10.271 12.950 ( -4.750 2.699 -0.447) 5.481 14.581 ( -0.637 -0.253 4.661) 4.711 15.134 ( 7.537 0.851 -8.650) 11.504 ======================= Grid point 748 (143/165) ======================= q-point: (-0.40 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.177 ( -8.154 4.519 -7.146) 11.746 3.423 ( -11.948 4.870 -10.767) 16.805 3.943 ( -14.770 -6.139 14.231) 21.409 4.265 ( -16.865 -5.153 -1.799) 17.726 5.037 ( -2.865 -1.900 8.431) 9.105 5.089 ( -3.356 -1.016 -4.563) 5.755 5.456 ( 0.444 4.756 -4.829) 6.793 6.685 ( -11.348 -4.347 0.397) 12.159 7.550 ( -14.742 -15.088 10.822) 23.708 9.776 ( 11.035 4.478 1.245) 11.974 10.417 ( 6.701 3.867 0.949) 7.794 11.038 ( 11.795 3.198 -0.976) 12.260 12.871 ( -5.967 0.786 -0.933) 6.090 14.583 ( 0.201 1.375 5.971) 6.131 15.282 ( 8.414 0.069 -10.639) 13.564 ======================= Grid point 749 (144/165) ======================= q-point: (-0.33 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.037 ( -9.057 -2.803 -6.260) 11.361 3.238 ( -15.191 6.523 -4.386) 17.105 3.599 ( -16.515 -6.419 15.278) 23.395 3.908 ( -16.908 -5.715 -12.051) 21.535 4.895 ( -9.608 -3.320 10.037) 14.285 5.012 ( -4.161 -1.073 -4.447) 6.184 5.460 ( -3.717 -1.101 -3.458) 5.195 6.471 ( -10.557 1.360 0.020) 10.644 7.099 ( -17.453 -14.616 10.426) 25.039 10.041 ( 13.422 4.666 1.213) 14.262 10.677 ( 15.346 9.153 1.158) 17.906 11.262 ( 10.779 0.834 -0.544) 10.825 12.767 ( -5.761 -0.576 -1.478) 5.975 14.606 ( -0.385 2.664 6.643) 7.168 15.421 ( 8.218 -1.478 -10.151) 13.144 ======================= Grid point 750 (145/165) ======================= q-point: (-0.27 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.800 ( -12.188 -6.396 7.254) 15.559 3.020 ( -16.077 3.325 4.041) 16.908 3.267 ( -14.084 -3.847 6.397) 15.940 3.583 ( -13.852 -4.173 -25.152) 29.016 4.650 ( -14.416 -2.725 14.783) 20.827 4.924 ( -4.427 -1.184 -2.567) 5.253 5.297 ( -9.945 -4.965 -5.386) 12.352 6.222 ( -22.445 -2.642 2.435) 22.731 6.815 ( 0.872 -2.915 3.899) 4.945 10.326 ( 13.554 4.144 1.614) 14.264 11.125 ( 22.191 12.682 -0.616) 25.567 11.419 ( 7.914 -2.641 1.310) 8.445 12.666 ( -4.580 -1.199 -2.069) 5.167 14.596 ( -4.692 2.046 5.714) 7.672 15.557 ( 10.250 -1.970 -6.585) 12.341 ======================= Grid point 751 (146/165) ======================= q-point: (-0.20 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.513 ( -12.701 -5.157 21.568) 25.556 2.737 ( -15.677 -2.150 19.724) 25.287 3.051 ( -8.779 -0.098 -13.890) 16.432 3.338 ( -11.202 -1.514 -30.062) 32.117 4.347 ( -17.890 -0.607 22.623) 28.849 4.838 ( -3.499 -1.700 -0.786) 3.969 5.065 ( -10.247 -3.710 -12.728) 16.756 5.707 ( -28.242 -4.064 1.595) 28.578 7.006 ( 16.843 4.155 0.756) 17.365 10.587 ( 11.516 3.274 2.070) 12.150 11.456 ( 0.779 -2.547 -3.467) 4.372 11.685 ( 25.344 9.142 2.922) 27.100 12.585 ( -3.132 -1.402 -2.449) 4.216 14.444 ( -13.929 -0.553 2.651) 14.190 15.784 ( 18.035 -0.652 -0.163) 18.048 ======================= Grid point 756 (147/165) ======================= q-point: ( 0.13 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.704 ( 4.135 13.624 10.969) 17.973 3.014 ( 5.015 18.268 23.232) 29.977 3.276 ( 11.607 10.272 -14.818) 21.443 3.560 ( 8.851 10.649 -25.489) 29.007 4.658 ( 10.179 11.099 14.054) 20.599 4.897 ( 1.134 5.327 -0.011) 5.446 5.223 ( 3.702 9.814 -6.586) 12.385 6.196 ( 14.130 24.103 3.433) 28.150 6.820 ( -0.972 -7.895 -2.428) 8.316 10.378 ( -6.382 -12.901 -0.087) 14.394 11.235 ( -15.306 -13.075 7.570) 21.506 11.439 ( 1.891 -15.051 -9.849) 18.086 12.644 ( 1.710 4.829 -1.278) 5.280 14.648 ( 5.845 5.065 2.564) 8.149 15.474 ( -11.260 -8.404 1.701) 14.153 ======================= Grid point 757 (148/165) ======================= q-point: ( 0.20 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.932 ( 5.971 13.793 3.082) 15.343 3.249 ( -0.611 20.675 16.674) 26.568 3.654 ( 16.965 12.285 -6.578) 21.954 3.857 ( 12.324 10.729 -20.709) 26.379 4.878 ( 4.049 5.620 8.706) 11.125 5.008 ( 5.324 6.513 -1.270) 8.507 5.369 ( 3.115 5.888 -1.389) 6.805 6.567 ( 1.016 16.748 2.566) 16.974 6.911 ( 18.343 0.499 -2.685) 18.545 10.118 ( -8.157 -12.307 -1.109) 14.806 10.837 ( -13.783 -12.226 2.763) 18.630 11.304 ( -2.094 -12.344 -7.035) 14.361 12.743 ( 3.049 6.383 -0.199) 7.077 14.743 ( 1.885 0.590 -0.159) 1.981 15.229 ( -8.743 -5.366 5.288) 11.541 ======================= Grid point 758 (149/165) ======================= q-point: ( 0.27 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.186 ( 6.639 13.838 -1.551) 15.426 3.419 ( -4.670 22.242 12.128) 25.760 4.064 ( 14.634 11.206 -4.025) 18.866 4.195 ( 13.134 11.266 -13.566) 21.988 4.953 ( 0.665 3.150 6.610) 7.353 5.167 ( 5.423 3.798 -3.442) 7.462 5.434 ( -1.287 3.746 2.111) 4.488 6.701 ( 1.545 10.576 -1.153) 10.750 7.309 ( 21.911 0.946 0.567) 21.939 9.858 ( -8.157 -10.209 -0.784) 13.091 10.535 ( -8.753 -7.292 -0.302) 11.396 11.114 ( -5.716 -11.363 -4.877) 13.623 12.872 ( 3.190 7.801 0.375) 8.437 14.741 ( -1.485 -0.803 -4.196) 4.523 15.056 ( -5.011 -4.940 8.654) 11.153 ======================= Grid point 759 (150/165) ======================= q-point: ( 0.33 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.425 ( 5.047 11.134 -1.717) 12.345 3.543 ( -7.778 24.894 6.045) 26.773 4.355 ( 7.652 6.725 -6.760) 12.226 4.529 ( 10.484 11.863 -2.630) 16.049 4.981 ( 0.980 0.198 4.730) 4.835 5.242 ( 0.100 -0.402 -2.477) 2.511 5.432 ( -3.738 7.354 1.609) 8.405 6.844 ( 4.533 5.677 -1.384) 7.395 7.640 ( 17.650 -5.298 1.560) 18.494 9.637 ( -6.314 -7.636 0.133) 9.909 10.389 ( -2.370 -2.577 -2.099) 4.082 10.887 ( -7.397 -9.524 -2.279) 12.273 12.999 ( 1.427 8.530 0.433) 8.659 14.692 ( -2.702 -1.013 -4.764) 5.569 14.954 ( -1.144 -4.341 7.185) 8.472 ======================= Grid point 760 (151/165) ======================= q-point: ( 0.40 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.536 ( -4.594 10.798 5.912) 13.140 3.683 ( -4.788 22.544 -8.378) 24.523 4.457 ( -1.435 2.241 -0.934) 2.820 4.762 ( 4.410 6.424 0.596) 7.815 5.011 ( 1.865 1.217 4.563) 5.078 5.170 ( -5.644 -0.793 0.224) 5.704 5.469 ( -2.247 8.954 -3.312) 9.808 6.946 ( 2.987 0.312 -0.699) 3.084 7.806 ( 10.709 -11.586 2.900) 16.041 9.500 ( -1.751 -4.466 0.847) 4.871 10.374 ( 0.979 -0.581 -2.976) 3.187 10.695 ( -4.217 -5.426 0.766) 6.914 13.082 ( -1.886 7.945 0.082) 8.166 14.633 ( -2.478 -1.215 -0.646) 2.834 14.936 ( 3.136 -2.590 0.378) 4.085 ======================= Grid point 761 (152/165) ======================= q-point: (-0.53 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.515 ( -9.198 9.290 3.139) 13.445 3.780 ( -8.356 18.416 -12.938) 24.008 4.363 ( -8.630 -1.919 7.291) 11.459 4.771 ( -7.832 -0.409 -0.305) 7.849 5.034 ( -1.983 3.912 9.906) 10.834 5.123 ( 1.643 -0.871 -3.463) 3.931 5.515 ( -3.024 9.009 -6.234) 11.365 6.940 ( -2.183 -3.156 -0.038) 3.837 7.780 ( 2.243 -15.802 5.279) 16.811 9.496 ( 4.408 -0.835 1.171) 4.636 10.355 ( -1.350 -1.869 -1.086) 2.548 10.692 ( 6.061 1.023 0.811) 6.200 13.087 ( -5.467 5.869 -0.431) 8.033 14.591 ( -1.076 -0.324 2.904) 3.114 15.003 ( 6.605 -1.602 -5.415) 8.690 ======================= Grid point 762 (153/165) ======================= q-point: (-0.47 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.404 ( -11.347 4.656 -1.848) 12.403 3.758 ( -13.663 15.817 -12.103) 24.152 4.139 ( -13.162 -3.876 12.065) 18.271 4.525 ( -16.693 -2.429 -0.930) 16.895 5.046 ( 0.170 -0.149 5.265) 5.270 5.126 ( -1.499 -0.157 -0.342) 1.545 5.542 ( -3.284 6.740 -6.701) 10.055 6.821 ( -7.465 -1.845 0.813) 7.733 7.573 ( -6.408 -17.135 7.614) 19.815 9.628 ( 9.513 1.814 0.861) 9.722 10.355 ( 3.199 1.100 0.964) 3.517 10.866 ( 10.552 2.057 -0.497) 10.762 13.014 ( -7.777 3.023 -0.831) 8.385 14.593 ( 0.454 1.670 4.718) 5.025 15.119 ( 8.423 -2.299 -8.072) 11.891 ======================= Grid point 763 (154/165) ======================= q-point: (-0.40 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.217 ( -12.453 0.009 -4.400) 13.208 3.633 ( -17.560 13.703 -6.199) 23.120 3.832 ( -16.288 -5.028 13.215) 21.569 4.173 ( -18.664 -4.388 -8.315) 20.898 5.004 ( -4.785 -1.206 8.619) 9.932 5.075 ( -3.704 0.059 -3.259) 4.934 5.521 ( -3.917 0.699 -5.093) 6.463 6.683 ( -9.084 5.285 0.739) 10.535 7.221 ( -13.823 -16.327 8.395) 22.981 9.847 ( 12.543 2.420 0.165) 12.776 10.513 ( 11.492 4.936 1.615) 12.611 11.073 ( 10.996 0.621 -1.277) 11.087 12.889 ( -8.077 0.635 -1.115) 8.179 14.635 ( 0.938 3.635 5.686) 6.814 15.240 ( 8.733 -4.106 -8.029) 12.553 ======================= Grid point 764 (155/165) ======================= q-point: (-0.33 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.976 ( -13.262 -2.736 -0.138) 13.542 3.390 ( -20.881 2.503 13.340) 24.904 3.510 ( -15.855 0.884 -0.942) 15.908 3.820 ( -16.613 -2.117 -19.980) 26.070 4.861 ( -10.262 0.091 10.939) 14.999 4.999 ( -5.011 -0.257 -2.523) 5.616 5.408 ( -7.288 -3.131 -4.002) 8.885 6.597 ( -15.103 9.747 0.672) 17.987 6.816 ( -9.607 -11.831 5.105) 16.073 10.108 ( 14.397 1.907 -0.168) 14.524 10.847 ( 19.636 5.573 2.318) 20.543 11.252 ( 9.156 -0.207 -2.790) 9.574 12.756 ( -6.824 -0.618 -1.331) 6.980 14.680 ( -1.057 4.129 5.311) 6.809 15.344 ( 9.177 -5.580 -4.908) 11.809 ======================= Grid point 772 (156/165) ======================= q-point: ( 0.20 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.204 ( 6.480 13.043 -2.277) 14.741 3.694 ( 0.708 21.207 14.791) 25.865 3.898 ( 18.910 11.208 -1.635) 22.043 4.113 ( 9.026 15.103 -17.072) 24.515 4.980 ( 0.721 4.041 6.824) 7.964 5.105 ( 5.109 3.180 -0.946) 6.092 5.491 ( 0.426 6.226 -2.828) 6.851 6.829 ( 1.633 5.777 -0.167) 6.006 6.996 ( 11.351 10.576 4.103) 16.048 9.874 ( -6.343 -11.577 -0.733) 13.221 10.577 ( -6.373 -12.124 1.285) 13.757 11.087 ( -4.241 -9.734 -2.887) 11.003 12.890 ( 4.025 7.993 -0.549) 8.966 14.713 ( 2.149 -2.975 2.661) 4.533 15.135 ( -8.696 -4.225 -1.460) 9.778 ======================= Grid point 773 (157/165) ======================= q-point: ( 0.27 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.451 ( 6.135 12.785 -1.809) 14.295 3.885 ( -2.729 20.458 8.777) 22.428 4.287 ( 10.814 10.651 -0.826) 15.201 4.452 ( 12.422 14.699 -10.022) 21.698 4.989 ( -1.588 0.170 3.969) 4.278 5.212 ( 3.797 1.579 0.801) 4.190 5.555 ( -1.072 7.805 -1.639) 8.047 6.893 ( -1.707 7.865 -0.619) 8.072 7.278 ( 15.731 -3.771 2.123) 16.315 9.656 ( -5.986 -9.702 -0.219) 11.402 10.402 ( -3.180 -5.283 -0.228) 6.171 10.902 ( -5.519 -9.566 -1.509) 11.147 13.048 ( 3.543 9.170 -0.062) 9.831 14.703 ( 0.122 -2.545 -1.675) 3.049 14.963 ( -5.603 -4.292 2.564) 7.510 ======================= Grid point 774 (158/165) ======================= q-point: ( 0.33 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.654 ( 2.008 11.694 0.636) 11.882 4.018 ( -4.386 18.299 2.567) 18.992 4.491 ( 2.253 7.169 -3.475) 8.279 4.769 ( 5.538 10.691 -1.801) 12.174 4.965 ( 1.861 -0.925 2.743) 3.441 5.258 ( -1.885 3.513 4.009) 5.654 5.615 ( -2.312 10.129 -3.515) 10.968 6.928 ( -0.436 2.664 -1.162) 2.939 7.456 ( 13.784 -12.521 1.657) 18.695 9.483 ( -3.280 -7.441 0.339) 8.139 10.355 ( 0.578 -0.521 -1.059) 1.314 10.714 ( -5.241 -7.609 0.589) 9.258 13.182 ( 0.732 8.968 -0.073) 8.998 14.667 ( -2.133 -1.152 -3.228) 4.037 14.867 ( -0.002 -4.181 2.934) 5.108 ======================= Grid point 775 (159/165) ======================= q-point: ( 0.40 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.732 ( -5.523 9.221 2.270) 10.985 4.105 ( -4.868 14.625 -3.676) 15.846 4.500 ( -7.137 3.482 1.646) 8.110 4.840 ( -0.856 2.059 -0.280) 2.248 5.055 ( 4.649 -1.027 -1.904) 5.127 5.213 ( -9.335 8.537 10.108) 16.192 5.676 ( -3.326 10.734 -7.566) 13.547 6.930 ( -0.100 -1.289 -0.304) 1.328 7.506 ( 9.085 -17.182 2.401) 19.584 9.411 ( 2.193 -4.073 0.672) 4.675 10.365 ( -0.879 -0.140 -0.690) 1.126 10.615 ( 1.784 -2.726 1.761) 3.704 13.239 ( -3.735 6.944 -0.469) 7.898 14.618 ( -2.201 -0.004 0.358) 2.230 14.876 ( 4.835 -3.298 -1.943) 6.167 ======================= Grid point 777 (160/165) ======================= q-point: (-0.53 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.652 ( -11.252 4.791 -0.042) 12.230 4.124 ( -7.923 10.375 -5.902) 14.326 4.349 ( -13.165 3.477 7.793) 15.688 4.772 ( -10.984 0.089 -1.597) 11.100 5.038 ( -0.612 -3.176 -2.425) 4.043 5.174 ( -3.800 5.730 9.076) 11.386 5.690 ( -5.504 6.424 -8.535) 12.017 6.905 ( -2.479 1.297 1.067) 2.995 7.431 ( 2.418 -17.283 3.864) 17.874 9.479 ( 7.932 -0.769 0.661) 7.997 10.334 ( -0.493 -0.179 0.893) 1.035 10.713 ( 8.622 0.838 0.544) 8.680 13.190 ( -7.812 3.703 -0.753) 8.677 14.605 ( -0.083 1.783 2.630) 3.179 14.952 ( 7.162 -3.407 -4.832) 9.287 ======================= Grid point 778 (161/165) ======================= q-point: (-0.47 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.456 ( -13.761 0.897 -2.580) 14.029 4.021 ( -11.532 0.921 0.287) 11.572 4.122 ( -18.980 8.840 7.169) 22.131 4.466 ( -19.258 -3.408 -7.638) 20.996 5.025 ( 0.404 -1.703 2.326) 2.911 5.153 ( -3.616 2.705 3.370) 5.635 5.614 ( -6.205 -0.214 -6.070) 8.683 6.877 ( -5.472 6.918 1.019) 8.880 7.246 ( -5.866 -12.865 4.928) 14.973 9.653 ( 11.319 0.660 0.060) 11.338 10.387 ( 6.165 1.535 1.128) 6.453 10.893 ( 10.419 0.830 -0.748) 10.479 13.055 ( -9.580 0.868 -0.722) 9.646 14.647 ( 1.571 3.351 3.341) 4.986 15.046 ( 7.948 -4.538 -4.739) 10.307 ======================= Grid point 789 (162/165) ======================= q-point: ( 0.27 0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.701 ( 6.531 11.558 -0.633) 13.291 4.161 ( 0.793 6.793 4.002) 7.924 4.487 ( 10.345 8.849 1.399) 13.685 4.766 ( 7.394 13.051 -5.743) 16.061 4.972 ( -3.518 -0.995 0.276) 3.666 5.273 ( 6.110 5.461 8.680) 11.938 5.724 ( 1.473 8.284 -7.589) 11.331 6.994 ( 2.229 0.995 0.326) 2.463 7.186 ( -1.732 -3.758 2.023) 4.606 9.471 ( -4.560 -8.148 0.218) 9.340 10.341 ( 0.433 -0.541 0.675) 0.968 10.722 ( -4.757 -8.275 0.553) 9.561 13.225 ( 4.204 7.792 -0.529) 8.869 14.654 ( 1.646 -1.908 0.087) 2.522 14.879 ( -5.784 -4.002 -1.256) 7.145 ======================= Grid point 790 (163/165) ======================= q-point: ( 0.33 0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.891 ( 0.430 11.335 1.433) 11.434 4.196 ( 0.093 0.010 2.521) 2.522 4.664 ( -0.929 9.343 -1.987) 9.597 4.883 ( -2.580 1.245 -1.865) 3.418 4.950 ( 4.621 -1.925 -1.046) 5.114 5.439 ( -0.864 12.225 15.785) 19.984 5.831 ( -0.901 10.996 -12.156) 16.416 6.957 ( -4.743 0.353 -0.645) 4.800 7.162 ( 9.154 -15.032 1.114) 17.635 9.350 ( -0.932 -5.082 0.235) 5.172 10.376 ( 1.272 2.640 0.661) 3.004 10.574 ( -2.495 -6.293 1.805) 7.006 13.339 ( 0.237 5.874 -0.683) 5.919 14.658 ( -1.019 0.622 -1.491) 1.910 14.783 ( 0.384 -4.148 0.071) 4.166 ======================= Grid point 791 (164/165) ======================= q-point: (-0.60 0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.891 ( -9.972 5.303 1.195) 11.358 4.207 ( 1.486 -1.109 2.105) 2.805 4.636 ( -10.440 7.209 -0.330) 12.692 4.876 ( -0.991 1.829 -1.130) 2.367 4.978 ( 2.411 -5.059 -3.247) 6.477 5.421 ( -12.073 7.986 16.275) 21.780 5.856 ( -6.841 5.085 -13.186) 15.701 6.941 ( 1.171 4.087 0.816) 4.329 7.164 ( 8.077 -14.591 0.866) 16.700 9.350 ( 4.773 -1.679 0.301) 5.069 10.371 ( -3.379 0.566 1.193) 3.627 10.577 ( 6.749 -1.101 1.549) 7.011 13.340 ( -5.031 2.632 -0.821) 5.737 14.639 ( -1.663 1.915 0.378) 2.564 14.806 ( 5.396 -3.337 -2.028) 6.660 ======================= Grid point 805 (165/165) ======================= q-point: ( 0.33 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.096 ( -3.761 -7.521 2.297) 8.717 4.096 ( 3.761 7.521 2.297) 8.717 4.835 ( -3.091 -6.181 -2.909) 7.498 4.835 ( 3.091 6.181 -2.909) 7.498 4.912 ( -0.000 0.000 0.583) 0.583 5.584 ( -0.000 -0.000 20.416) 20.416 5.982 ( -0.000 -0.000 -16.592) 16.592 6.963 ( -1.110 -2.220 0.180) 2.489 6.963 ( 1.110 2.220 0.180) 2.489 9.296 ( -0.000 -0.000 0.121) 0.121 10.458 ( -2.309 -4.617 1.723) 5.442 10.458 ( 2.309 4.617 1.723) 5.442 13.401 ( -0.000 -0.000 -0.955) 0.955 14.702 ( -1.666 -3.331 -0.772) 3.804 14.702 ( 1.666 3.331 -0.772) 3.804 =================== 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 3/23625 10.0 3262.167 3262.167 1569.061 -0.000 -0.000 0.000 3/23625 20.0 1211.275 1211.275 1309.609 -0.000 -0.000 0.000 3/23625 30.0 509.731 509.731 492.479 -0.000 0.000 -0.000 3/23625 40.0 260.949 260.949 248.322 -0.000 0.000 -0.000 3/23625 50.0 166.188 166.188 158.297 -0.000 0.000 -0.000 3/23625 60.0 120.604 120.604 115.503 -0.000 0.000 -0.000 3/23625 70.0 94.207 94.207 90.891 -0.000 0.000 -0.000 3/23625 80.0 76.927 76.927 74.790 -0.000 0.000 -0.000 3/23625 90.0 64.714 64.714 63.356 -0.000 0.000 -0.000 3/23625 100.0 55.643 55.643 54.801 -0.000 0.000 -0.000 3/23625 110.0 48.670 48.670 48.169 -0.000 0.000 -0.000 3/23625 120.0 43.170 43.170 42.896 -0.000 0.000 -0.000 3/23625 130.0 38.740 38.740 38.618 -0.000 0.000 -0.000 3/23625 140.0 35.109 35.109 35.089 -0.000 0.000 -0.000 3/23625 150.0 32.087 32.087 32.137 -0.000 0.000 -0.000 3/23625 160.0 29.540 29.540 29.636 -0.000 0.000 -0.000 3/23625 170.0 27.366 27.366 27.494 -0.000 0.000 -0.000 3/23625 180.0 25.492 25.492 25.641 -0.000 0.000 -0.000 3/23625 190.0 23.861 23.861 24.024 -0.000 0.000 -0.000 3/23625 200.0 22.430 22.430 22.602 -0.000 0.000 -0.000 3/23625 210.0 21.164 21.164 21.341 -0.000 0.000 -0.000 3/23625 220.0 20.037 20.037 20.217 -0.000 0.000 -0.000 3/23625 230.0 19.027 19.027 19.208 -0.000 0.000 -0.000 3/23625 240.0 18.117 18.117 18.297 -0.000 0.000 -0.000 3/23625 250.0 17.293 17.293 17.472 -0.000 0.000 -0.000 3/23625 260.0 16.543 16.543 16.719 -0.000 0.000 -0.000 3/23625 270.0 15.857 15.857 16.031 -0.000 0.000 -0.000 3/23625 280.0 15.228 15.228 15.399 -0.000 0.000 -0.000 3/23625 290.0 14.648 14.648 14.817 -0.000 0.000 -0.000 3/23625 300.0 14.112 14.112 14.278 -0.000 0.000 -0.000 3/23625 310.0 13.616 13.616 13.778 -0.000 0.000 -0.000 3/23625 320.0 13.154 13.154 13.314 -0.000 0.000 -0.000 3/23625 330.0 12.724 12.724 12.880 -0.000 0.000 -0.000 3/23625 340.0 12.322 12.322 12.475 -0.000 0.000 -0.000 3/23625 350.0 11.945 11.945 12.095 -0.000 0.000 -0.000 3/23625 360.0 11.591 11.591 11.738 -0.000 0.000 -0.000 3/23625 370.0 11.258 11.258 11.403 -0.000 0.000 -0.000 3/23625 380.0 10.945 10.945 11.086 -0.000 0.000 -0.000 3/23625 390.0 10.649 10.649 10.788 -0.000 0.000 -0.000 3/23625 400.0 10.369 10.369 10.505 -0.000 0.000 -0.000 3/23625 410.0 10.103 10.103 10.237 -0.000 0.000 -0.000 3/23625 420.0 9.852 9.852 9.983 -0.000 0.000 -0.000 3/23625 430.0 9.612 9.612 9.741 -0.000 0.000 -0.000 3/23625 440.0 9.385 9.385 9.511 -0.000 0.000 -0.000 3/23625 450.0 9.168 9.168 9.292 -0.000 0.000 -0.000 3/23625 460.0 8.962 8.962 9.084 -0.000 0.000 -0.000 3/23625 470.0 8.764 8.764 8.884 -0.000 0.000 -0.000 3/23625 480.0 8.575 8.575 8.693 -0.000 0.000 -0.000 3/23625 490.0 8.395 8.395 8.511 -0.000 0.000 -0.000 3/23625 500.0 8.222 8.222 8.336 -0.000 0.000 -0.000 3/23625 510.0 8.056 8.056 8.168 -0.000 0.000 -0.000 3/23625 520.0 7.897 7.897 8.007 -0.000 0.000 -0.000 3/23625 530.0 7.744 7.744 7.853 -0.000 0.000 -0.000 3/23625 540.0 7.597 7.597 7.704 -0.000 0.000 -0.000 3/23625 550.0 7.456 7.456 7.561 -0.000 0.000 -0.000 3/23625 560.0 7.320 7.320 7.423 -0.000 0.000 -0.000 3/23625 570.0 7.189 7.189 7.291 -0.000 0.000 -0.000 3/23625 580.0 7.062 7.062 7.163 -0.000 0.000 -0.000 3/23625 590.0 6.940 6.940 7.039 -0.000 0.000 -0.000 3/23625 600.0 6.823 6.823 6.920 -0.000 0.000 -0.000 3/23625 610.0 6.709 6.709 6.805 -0.000 0.000 -0.000 3/23625 620.0 6.599 6.599 6.694 -0.000 0.000 -0.000 3/23625 630.0 6.493 6.493 6.586 -0.000 0.000 -0.000 3/23625 640.0 6.390 6.390 6.482 -0.000 0.000 -0.000 3/23625 650.0 6.290 6.290 6.381 -0.000 0.000 -0.000 3/23625 660.0 6.193 6.193 6.283 -0.000 0.000 -0.000 3/23625 670.0 6.100 6.100 6.188 -0.000 0.000 -0.000 3/23625 680.0 6.009 6.009 6.096 -0.000 0.000 -0.000 3/23625 690.0 5.921 5.921 6.007 -0.000 0.000 -0.000 3/23625 700.0 5.835 5.835 5.921 -0.000 0.000 -0.000 3/23625 710.0 5.752 5.752 5.837 -0.000 0.000 -0.000 3/23625 720.0 5.672 5.672 5.755 -0.000 0.000 -0.000 3/23625 730.0 5.593 5.593 5.675 -0.000 0.000 -0.000 3/23625 740.0 5.517 5.517 5.598 -0.000 0.000 -0.000 3/23625 750.0 5.443 5.443 5.523 -0.000 0.000 -0.000 3/23625 760.0 5.371 5.371 5.450 -0.000 0.000 -0.000 3/23625 770.0 5.300 5.300 5.379 -0.000 0.000 -0.000 3/23625 780.0 5.232 5.232 5.309 -0.000 0.000 -0.000 3/23625 790.0 5.165 5.165 5.242 -0.000 0.000 -0.000 3/23625 800.0 5.100 5.100 5.176 -0.000 0.000 -0.000 3/23625 810.0 5.037 5.037 5.112 -0.000 0.000 -0.000 3/23625 820.0 4.975 4.975 5.049 -0.000 0.000 -0.000 3/23625 830.0 4.915 4.915 4.988 -0.000 0.000 -0.000 3/23625 840.0 4.856 4.856 4.928 -0.000 0.000 -0.000 3/23625 850.0 4.799 4.799 4.870 -0.000 0.000 -0.000 3/23625 860.0 4.742 4.742 4.813 -0.000 0.000 -0.000 3/23625 870.0 4.688 4.688 4.758 -0.000 0.000 -0.000 3/23625 880.0 4.634 4.634 4.704 -0.000 0.000 -0.000 3/23625 890.0 4.582 4.582 4.651 -0.000 0.000 -0.000 3/23625 900.0 4.531 4.531 4.599 -0.000 0.000 -0.000 3/23625 910.0 4.481 4.481 4.548 -0.000 0.000 -0.000 3/23625 920.0 4.432 4.432 4.499 -0.000 0.000 -0.000 3/23625 930.0 4.384 4.384 4.450 -0.000 0.000 -0.000 3/23625 940.0 4.337 4.337 4.403 -0.000 0.000 -0.000 3/23625 950.0 4.292 4.292 4.356 -0.000 0.000 -0.000 3/23625 960.0 4.247 4.247 4.311 -0.000 0.000 -0.000 3/23625 970.0 4.203 4.203 4.266 -0.000 0.000 -0.000 3/23625 980.0 4.160 4.160 4.223 -0.000 0.000 -0.000 3/23625 990.0 4.118 4.118 4.180 -0.000 0.000 -0.000 3/23625 1000.0 4.077 4.077 4.138 -0.000 0.000 -0.000 3/23625 Thermal conductivity related properties were written into "kappa-m15157.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 22:50:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|