----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:02:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 216 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.863434219839734 0.000000000000000 0.000000000000000 b -1.931717109919867 3.345832180231323 0.000000000000000 c 0.000000000000000 0.000000000000000 6.002892530000000 Atomic positions (fractional): *1 O 0.66666666666667 0.33333333333333 0.64539344640200 15.999 2 O 0.33333333333333 0.66666666666667 0.35460655359800 15.999 *3 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 *4 Pr 0.66666666666667 0.33333333333333 0.24689856387290 140.908 5 Pr 0.33333333333333 0.66666666666667 0.75310143612710 140.908 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.863434219839734 0.000000000000000 0.000000000000000 b -1.931717109919867 3.345832180231323 0.000000000000000 c 0.000000000000000 0.000000000000000 6.002892530000000 Atomic positions (fractional): *1 O 0.66666666666667 0.33333333333333 0.64539344640200 15.999 > 1 2 O 0.33333333333333 0.66666666666667 0.35460655359800 15.999 > 2 *3 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 3 *4 Pr 0.66666666666667 0.33333333333333 0.24689856387290 140.908 > 4 5 Pr 0.33333333333333 0.66666666666667 0.75310143612710 140.908 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.590302659519201 0.000000000000000 0.000000000000000 b -5.795151329759601 10.037496540693969 0.000000000000000 c 0.000000000000000 0.000000000000000 12.005785059999999 Atomic positions (fractional): *1 O 0.22222222222222 0.11111111111111 0.32269672320100 15.999 > 1 2 O 0.55555555555556 0.11111111111111 0.32269672320100 15.999 > 1 3 O 0.88888888888889 0.11111111111111 0.32269672320100 15.999 > 1 4 O 0.22222222222222 0.44444444444444 0.32269672320100 15.999 > 1 5 O 0.55555555555556 0.44444444444444 0.32269672320100 15.999 > 1 6 O 0.88888888888889 0.44444444444444 0.32269672320100 15.999 > 1 7 O 0.22222222222222 0.77777777777778 0.32269672320100 15.999 > 1 8 O 0.55555555555556 0.77777777777778 0.32269672320100 15.999 > 1 9 O 0.88888888888889 0.77777777777778 0.32269672320100 15.999 > 1 10 O 0.22222222222222 0.11111111111111 0.82269672320100 15.999 > 1 11 O 0.55555555555556 0.11111111111111 0.82269672320100 15.999 > 1 12 O 0.88888888888889 0.11111111111111 0.82269672320100 15.999 > 1 13 O 0.22222222222222 0.44444444444444 0.82269672320100 15.999 > 1 14 O 0.55555555555556 0.44444444444444 0.82269672320100 15.999 > 1 15 O 0.88888888888889 0.44444444444444 0.82269672320100 15.999 > 1 16 O 0.22222222222222 0.77777777777778 0.82269672320100 15.999 > 1 17 O 0.55555555555556 0.77777777777778 0.82269672320100 15.999 > 1 18 O 0.88888888888889 0.77777777777778 0.82269672320100 15.999 > 1 19 O 0.11111111111111 0.22222222222222 0.17730327679900 15.999 > 2 20 O 0.44444444444444 0.22222222222222 0.17730327679900 15.999 > 2 21 O 0.77777777777778 0.22222222222222 0.17730327679900 15.999 > 2 22 O 0.11111111111111 0.55555555555556 0.17730327679900 15.999 > 2 23 O 0.44444444444444 0.55555555555556 0.17730327679900 15.999 > 2 24 O 0.77777777777778 0.55555555555556 0.17730327679900 15.999 > 2 25 O 0.11111111111111 0.88888888888889 0.17730327679900 15.999 > 2 26 O 0.44444444444444 0.88888888888889 0.17730327679900 15.999 > 2 27 O 0.77777777777778 0.88888888888889 0.17730327679900 15.999 > 2 28 O 0.11111111111111 0.22222222222222 0.67730327679900 15.999 > 2 29 O 0.44444444444444 0.22222222222222 0.67730327679900 15.999 > 2 30 O 0.77777777777778 0.22222222222222 0.67730327679900 15.999 > 2 31 O 0.11111111111111 0.55555555555556 0.67730327679900 15.999 > 2 32 O 0.44444444444444 0.55555555555556 0.67730327679900 15.999 > 2 33 O 0.77777777777778 0.55555555555556 0.67730327679900 15.999 > 2 34 O 0.11111111111111 0.88888888888889 0.67730327679900 15.999 > 2 35 O 0.44444444444444 0.88888888888889 0.67730327679900 15.999 > 2 36 O 0.77777777777778 0.88888888888889 0.67730327679900 15.999 > 2 *37 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 3 38 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 3 39 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 3 40 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 3 41 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 3 42 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 3 43 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 3 44 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 3 45 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 3 46 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 3 47 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 3 48 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 3 49 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 3 50 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 3 51 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 3 52 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 3 53 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 3 54 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 3 *55 Pr 0.22222222222222 0.11111111111111 0.12344928193645 140.908 > 4 56 Pr 0.55555555555556 0.11111111111111 0.12344928193645 140.908 > 4 57 Pr 0.88888888888889 0.11111111111111 0.12344928193645 140.908 > 4 58 Pr 0.22222222222222 0.44444444444444 0.12344928193645 140.908 > 4 59 Pr 0.55555555555556 0.44444444444444 0.12344928193645 140.908 > 4 60 Pr 0.88888888888889 0.44444444444444 0.12344928193645 140.908 > 4 61 Pr 0.22222222222222 0.77777777777778 0.12344928193645 140.908 > 4 62 Pr 0.55555555555556 0.77777777777778 0.12344928193645 140.908 > 4 63 Pr 0.88888888888889 0.77777777777778 0.12344928193645 140.908 > 4 64 Pr 0.22222222222222 0.11111111111111 0.62344928193645 140.908 > 4 65 Pr 0.55555555555556 0.11111111111111 0.62344928193645 140.908 > 4 66 Pr 0.88888888888889 0.11111111111111 0.62344928193645 140.908 > 4 67 Pr 0.22222222222222 0.44444444444444 0.62344928193645 140.908 > 4 68 Pr 0.55555555555556 0.44444444444444 0.62344928193645 140.908 > 4 69 Pr 0.88888888888889 0.44444444444444 0.62344928193645 140.908 > 4 70 Pr 0.22222222222222 0.77777777777778 0.62344928193645 140.908 > 4 71 Pr 0.55555555555556 0.77777777777778 0.62344928193645 140.908 > 4 72 Pr 0.88888888888889 0.77777777777778 0.62344928193645 140.908 > 4 73 Pr 0.11111111111111 0.22222222222222 0.37655071806355 140.908 > 5 74 Pr 0.44444444444444 0.22222222222222 0.37655071806355 140.908 > 5 75 Pr 0.77777777777778 0.22222222222222 0.37655071806355 140.908 > 5 76 Pr 0.11111111111111 0.55555555555556 0.37655071806355 140.908 > 5 77 Pr 0.44444444444444 0.55555555555556 0.37655071806355 140.908 > 5 78 Pr 0.77777777777778 0.55555555555556 0.37655071806355 140.908 > 5 79 Pr 0.11111111111111 0.88888888888889 0.37655071806355 140.908 > 5 80 Pr 0.44444444444444 0.88888888888889 0.37655071806355 140.908 > 5 81 Pr 0.77777777777778 0.88888888888889 0.37655071806355 140.908 > 5 82 Pr 0.11111111111111 0.22222222222222 0.87655071806355 140.908 > 5 83 Pr 0.44444444444444 0.22222222222222 0.87655071806355 140.908 > 5 84 Pr 0.77777777777778 0.22222222222222 0.87655071806355 140.908 > 5 85 Pr 0.11111111111111 0.55555555555556 0.87655071806355 140.908 > 5 86 Pr 0.44444444444444 0.55555555555556 0.87655071806355 140.908 > 5 87 Pr 0.77777777777778 0.55555555555556 0.87655071806355 140.908 > 5 88 Pr 0.11111111111111 0.88888888888889 0.87655071806355 140.908 > 5 89 Pr 0.44444444444444 0.88888888888889 0.87655071806355 140.908 > 5 90 Pr 0.77777777777778 0.88888888888889 0.87655071806355 140.908 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.8755190 0.0000000 0.0000000 0.0000000 4.8755190 0.0000000 0.0000000 0.0000000 4.7725834 -------------------------- Born effective charges -------------------------- 1 O -2.7341193 0.0000000 0.0000000 0.0000000 -2.7341193 0.0000000 0.0000000 0.0000000 -2.4899673 2 O -2.7341193 0.0000000 0.0000000 0.0000000 -2.7341193 0.0000000 0.0000000 0.0000000 -2.4899673 3 O -2.6848262 0.0000000 0.0000000 0.0000000 -2.6848262 0.0000000 0.0000000 0.0000000 -2.4877901 4 Pr 4.0765324 -0.0000000 0.0000000 0.0000000 4.0765324 0.0000000 0.0000000 0.0000000 3.7338624 5 Pr 4.0765324 -0.0000000 0.0000000 0.0000000 4.0765324 0.0000000 0.0000000 0.0000000 3.7338624 ---------------------------------------------------------------------------- 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: 198 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (224, 218), data: False |-- (56, 53), data: True |-- (66, 66), data: True |-- (102, 99), data: True ----- Solver_atoms: 1 -- 90 / 90 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.092 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.098 --------------------------------- 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: 198 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (224, 218), data: False |-- (56, 53), data: True |-- (66, 66), data: True |-- (102, 99), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:02:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:02:22]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.863434219839734 0.000000000000000 0.000000000000000 b -1.931717109919867 3.345832180231323 0.000000000000000 c 0.000000000000000 0.000000000000000 6.002892530000000 Atomic positions (fractional): 1 O 0.66666666666667 0.33333333333333 0.64539344640200 15.999 2 O 0.33333333333333 0.66666666666667 0.35460655359800 15.999 3 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 4 Pr 0.66666666666667 0.33333333333333 0.24689856387290 140.908 5 Pr 0.33333333333333 0.66666666666667 0.75310143612710 140.908 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.590302659519201 0.000000000000000 0.000000000000000 b -5.795151329759601 10.037496540693969 0.000000000000000 c 0.000000000000000 0.000000000000000 12.005785059999999 Atomic positions (fractional): 1 O 0.22222222222222 0.11111111111111 0.32269672320100 15.999 > 1 2 O 0.55555555555556 0.11111111111111 0.32269672320100 15.999 > 1 3 O 0.88888888888889 0.11111111111111 0.32269672320100 15.999 > 1 4 O 0.22222222222222 0.44444444444444 0.32269672320100 15.999 > 1 5 O 0.55555555555556 0.44444444444444 0.32269672320100 15.999 > 1 6 O 0.88888888888889 0.44444444444444 0.32269672320100 15.999 > 1 7 O 0.22222222222222 0.77777777777778 0.32269672320100 15.999 > 1 8 O 0.55555555555556 0.77777777777778 0.32269672320100 15.999 > 1 9 O 0.88888888888889 0.77777777777778 0.32269672320100 15.999 > 1 10 O 0.22222222222222 0.11111111111111 0.82269672320100 15.999 > 1 11 O 0.55555555555556 0.11111111111111 0.82269672320100 15.999 > 1 12 O 0.88888888888889 0.11111111111111 0.82269672320100 15.999 > 1 13 O 0.22222222222222 0.44444444444444 0.82269672320100 15.999 > 1 14 O 0.55555555555556 0.44444444444444 0.82269672320100 15.999 > 1 15 O 0.88888888888889 0.44444444444444 0.82269672320100 15.999 > 1 16 O 0.22222222222222 0.77777777777778 0.82269672320100 15.999 > 1 17 O 0.55555555555556 0.77777777777778 0.82269672320100 15.999 > 1 18 O 0.88888888888889 0.77777777777778 0.82269672320100 15.999 > 1 19 O 0.11111111111111 0.22222222222222 0.17730327679900 15.999 > 19 20 O 0.44444444444444 0.22222222222222 0.17730327679900 15.999 > 19 21 O 0.77777777777778 0.22222222222222 0.17730327679900 15.999 > 19 22 O 0.11111111111111 0.55555555555556 0.17730327679900 15.999 > 19 23 O 0.44444444444444 0.55555555555556 0.17730327679900 15.999 > 19 24 O 0.77777777777778 0.55555555555556 0.17730327679900 15.999 > 19 25 O 0.11111111111111 0.88888888888889 0.17730327679900 15.999 > 19 26 O 0.44444444444444 0.88888888888889 0.17730327679900 15.999 > 19 27 O 0.77777777777778 0.88888888888889 0.17730327679900 15.999 > 19 28 O 0.11111111111111 0.22222222222222 0.67730327679900 15.999 > 19 29 O 0.44444444444444 0.22222222222222 0.67730327679900 15.999 > 19 30 O 0.77777777777778 0.22222222222222 0.67730327679900 15.999 > 19 31 O 0.11111111111111 0.55555555555556 0.67730327679900 15.999 > 19 32 O 0.44444444444444 0.55555555555556 0.67730327679900 15.999 > 19 33 O 0.77777777777778 0.55555555555556 0.67730327679900 15.999 > 19 34 O 0.11111111111111 0.88888888888889 0.67730327679900 15.999 > 19 35 O 0.44444444444444 0.88888888888889 0.67730327679900 15.999 > 19 36 O 0.77777777777778 0.88888888888889 0.67730327679900 15.999 > 19 37 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 37 38 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 37 39 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 37 40 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 37 41 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 37 42 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 37 43 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 37 44 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 37 45 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 37 46 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 37 47 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 37 48 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 37 49 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 37 50 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 37 51 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 37 52 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 37 53 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 37 54 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 37 55 Pr 0.22222222222222 0.11111111111111 0.12344928193645 140.908 > 55 56 Pr 0.55555555555556 0.11111111111111 0.12344928193645 140.908 > 55 57 Pr 0.88888888888889 0.11111111111111 0.12344928193645 140.908 > 55 58 Pr 0.22222222222222 0.44444444444444 0.12344928193645 140.908 > 55 59 Pr 0.55555555555556 0.44444444444444 0.12344928193645 140.908 > 55 60 Pr 0.88888888888889 0.44444444444444 0.12344928193645 140.908 > 55 61 Pr 0.22222222222222 0.77777777777778 0.12344928193645 140.908 > 55 62 Pr 0.55555555555556 0.77777777777778 0.12344928193645 140.908 > 55 63 Pr 0.88888888888889 0.77777777777778 0.12344928193645 140.908 > 55 64 Pr 0.22222222222222 0.11111111111111 0.62344928193645 140.908 > 55 65 Pr 0.55555555555556 0.11111111111111 0.62344928193645 140.908 > 55 66 Pr 0.88888888888889 0.11111111111111 0.62344928193645 140.908 > 55 67 Pr 0.22222222222222 0.44444444444444 0.62344928193645 140.908 > 55 68 Pr 0.55555555555556 0.44444444444444 0.62344928193645 140.908 > 55 69 Pr 0.88888888888889 0.44444444444444 0.62344928193645 140.908 > 55 70 Pr 0.22222222222222 0.77777777777778 0.62344928193645 140.908 > 55 71 Pr 0.55555555555556 0.77777777777778 0.62344928193645 140.908 > 55 72 Pr 0.88888888888889 0.77777777777778 0.62344928193645 140.908 > 55 73 Pr 0.11111111111111 0.22222222222222 0.37655071806355 140.908 > 73 74 Pr 0.44444444444444 0.22222222222222 0.37655071806355 140.908 > 73 75 Pr 0.77777777777778 0.22222222222222 0.37655071806355 140.908 > 73 76 Pr 0.11111111111111 0.55555555555556 0.37655071806355 140.908 > 73 77 Pr 0.44444444444444 0.55555555555556 0.37655071806355 140.908 > 73 78 Pr 0.77777777777778 0.55555555555556 0.37655071806355 140.908 > 73 79 Pr 0.11111111111111 0.88888888888889 0.37655071806355 140.908 > 73 80 Pr 0.44444444444444 0.88888888888889 0.37655071806355 140.908 > 73 81 Pr 0.77777777777778 0.88888888888889 0.37655071806355 140.908 > 73 82 Pr 0.11111111111111 0.22222222222222 0.87655071806355 140.908 > 73 83 Pr 0.44444444444444 0.22222222222222 0.87655071806355 140.908 > 73 84 Pr 0.77777777777778 0.22222222222222 0.87655071806355 140.908 > 73 85 Pr 0.11111111111111 0.55555555555556 0.87655071806355 140.908 > 73 86 Pr 0.44444444444444 0.55555555555556 0.87655071806355 140.908 > 73 87 Pr 0.77777777777778 0.55555555555556 0.87655071806355 140.908 > 73 88 Pr 0.11111111111111 0.88888888888889 0.87655071806355 140.908 > 73 89 Pr 0.44444444444444 0.88888888888889 0.87655071806355 140.908 > 73 90 Pr 0.77777777777778 0.88888888888889 0.87655071806355 140.908 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.8755190 0.0000000 0.0000000 0.0000000 4.8755190 0.0000000 0.0000000 0.0000000 4.7725834 -------------------------- Born effective charges -------------------------- 1 O -2.7341193 0.0000000 0.0000000 0.0000000 -2.7341193 0.0000000 0.0000000 0.0000000 -2.4899673 2 O -2.7341193 0.0000000 0.0000000 0.0000000 -2.7341193 0.0000000 0.0000000 0.0000000 -2.4899673 3 O -2.6848262 0.0000000 0.0000000 0.0000000 -2.6848262 0.0000000 0.0000000 0.0000000 -2.4877901 4 Pr 4.0765324 -0.0000000 0.0000000 0.0000000 4.0765324 0.0000000 0.0000000 0.0000000 3.7338624 5 Pr 4.0765324 -0.0000000 0.0000000 0.0000000 4.0765324 0.0000000 0.0000000 0.0000000 3.7338624 ---------------------------------------------------------------------------- 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: 0.00000001 (yzy) 0.00000001 (yzy) 0.00000001 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:02:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:02:27]------------------------- 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 3.863434219839734 0.000000000000000 0.000000000000000 b -1.931717109919867 3.345832180231323 0.000000000000000 c 0.000000000000000 0.000000000000000 6.002892530000000 Atomic positions (fractional): 1 O 0.66666666666667 0.33333333333333 0.64539344640200 15.999 2 O 0.33333333333333 0.66666666666667 0.35460655359800 15.999 3 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 4 Pr 0.66666666666667 0.33333333333333 0.24689856387290 140.908 5 Pr 0.33333333333333 0.66666666666667 0.75310143612710 140.908 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.590302659519201 0.000000000000000 0.000000000000000 b -5.795151329759601 10.037496540693969 0.000000000000000 c 0.000000000000000 0.000000000000000 12.005785059999999 Atomic positions (fractional): 1 O 0.22222222222222 0.11111111111111 0.32269672320100 15.999 > 1 2 O 0.55555555555556 0.11111111111111 0.32269672320100 15.999 > 1 3 O 0.88888888888889 0.11111111111111 0.32269672320100 15.999 > 1 4 O 0.22222222222222 0.44444444444444 0.32269672320100 15.999 > 1 5 O 0.55555555555556 0.44444444444444 0.32269672320100 15.999 > 1 6 O 0.88888888888889 0.44444444444444 0.32269672320100 15.999 > 1 7 O 0.22222222222222 0.77777777777778 0.32269672320100 15.999 > 1 8 O 0.55555555555556 0.77777777777778 0.32269672320100 15.999 > 1 9 O 0.88888888888889 0.77777777777778 0.32269672320100 15.999 > 1 10 O 0.22222222222222 0.11111111111111 0.82269672320100 15.999 > 1 11 O 0.55555555555556 0.11111111111111 0.82269672320100 15.999 > 1 12 O 0.88888888888889 0.11111111111111 0.82269672320100 15.999 > 1 13 O 0.22222222222222 0.44444444444444 0.82269672320100 15.999 > 1 14 O 0.55555555555556 0.44444444444444 0.82269672320100 15.999 > 1 15 O 0.88888888888889 0.44444444444444 0.82269672320100 15.999 > 1 16 O 0.22222222222222 0.77777777777778 0.82269672320100 15.999 > 1 17 O 0.55555555555556 0.77777777777778 0.82269672320100 15.999 > 1 18 O 0.88888888888889 0.77777777777778 0.82269672320100 15.999 > 1 19 O 0.11111111111111 0.22222222222222 0.17730327679900 15.999 > 19 20 O 0.44444444444444 0.22222222222222 0.17730327679900 15.999 > 19 21 O 0.77777777777778 0.22222222222222 0.17730327679900 15.999 > 19 22 O 0.11111111111111 0.55555555555556 0.17730327679900 15.999 > 19 23 O 0.44444444444444 0.55555555555556 0.17730327679900 15.999 > 19 24 O 0.77777777777778 0.55555555555556 0.17730327679900 15.999 > 19 25 O 0.11111111111111 0.88888888888889 0.17730327679900 15.999 > 19 26 O 0.44444444444444 0.88888888888889 0.17730327679900 15.999 > 19 27 O 0.77777777777778 0.88888888888889 0.17730327679900 15.999 > 19 28 O 0.11111111111111 0.22222222222222 0.67730327679900 15.999 > 19 29 O 0.44444444444444 0.22222222222222 0.67730327679900 15.999 > 19 30 O 0.77777777777778 0.22222222222222 0.67730327679900 15.999 > 19 31 O 0.11111111111111 0.55555555555556 0.67730327679900 15.999 > 19 32 O 0.44444444444444 0.55555555555556 0.67730327679900 15.999 > 19 33 O 0.77777777777778 0.55555555555556 0.67730327679900 15.999 > 19 34 O 0.11111111111111 0.88888888888889 0.67730327679900 15.999 > 19 35 O 0.44444444444444 0.88888888888889 0.67730327679900 15.999 > 19 36 O 0.77777777777778 0.88888888888889 0.67730327679900 15.999 > 19 37 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 37 38 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 37 39 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 37 40 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 37 41 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 37 42 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 37 43 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 37 44 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 37 45 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 37 46 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 37 47 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 37 48 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 37 49 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 37 50 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 37 51 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 37 52 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 37 53 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 37 54 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 37 55 Pr 0.22222222222222 0.11111111111111 0.12344928193645 140.908 > 55 56 Pr 0.55555555555556 0.11111111111111 0.12344928193645 140.908 > 55 57 Pr 0.88888888888889 0.11111111111111 0.12344928193645 140.908 > 55 58 Pr 0.22222222222222 0.44444444444444 0.12344928193645 140.908 > 55 59 Pr 0.55555555555556 0.44444444444444 0.12344928193645 140.908 > 55 60 Pr 0.88888888888889 0.44444444444444 0.12344928193645 140.908 > 55 61 Pr 0.22222222222222 0.77777777777778 0.12344928193645 140.908 > 55 62 Pr 0.55555555555556 0.77777777777778 0.12344928193645 140.908 > 55 63 Pr 0.88888888888889 0.77777777777778 0.12344928193645 140.908 > 55 64 Pr 0.22222222222222 0.11111111111111 0.62344928193645 140.908 > 55 65 Pr 0.55555555555556 0.11111111111111 0.62344928193645 140.908 > 55 66 Pr 0.88888888888889 0.11111111111111 0.62344928193645 140.908 > 55 67 Pr 0.22222222222222 0.44444444444444 0.62344928193645 140.908 > 55 68 Pr 0.55555555555556 0.44444444444444 0.62344928193645 140.908 > 55 69 Pr 0.88888888888889 0.44444444444444 0.62344928193645 140.908 > 55 70 Pr 0.22222222222222 0.77777777777778 0.62344928193645 140.908 > 55 71 Pr 0.55555555555556 0.77777777777778 0.62344928193645 140.908 > 55 72 Pr 0.88888888888889 0.77777777777778 0.62344928193645 140.908 > 55 73 Pr 0.11111111111111 0.22222222222222 0.37655071806355 140.908 > 73 74 Pr 0.44444444444444 0.22222222222222 0.37655071806355 140.908 > 73 75 Pr 0.77777777777778 0.22222222222222 0.37655071806355 140.908 > 73 76 Pr 0.11111111111111 0.55555555555556 0.37655071806355 140.908 > 73 77 Pr 0.44444444444444 0.55555555555556 0.37655071806355 140.908 > 73 78 Pr 0.77777777777778 0.55555555555556 0.37655071806355 140.908 > 73 79 Pr 0.11111111111111 0.88888888888889 0.37655071806355 140.908 > 73 80 Pr 0.44444444444444 0.88888888888889 0.37655071806355 140.908 > 73 81 Pr 0.77777777777778 0.88888888888889 0.37655071806355 140.908 > 73 82 Pr 0.11111111111111 0.22222222222222 0.87655071806355 140.908 > 73 83 Pr 0.44444444444444 0.22222222222222 0.87655071806355 140.908 > 73 84 Pr 0.77777777777778 0.22222222222222 0.87655071806355 140.908 > 73 85 Pr 0.11111111111111 0.55555555555556 0.87655071806355 140.908 > 73 86 Pr 0.44444444444444 0.55555555555556 0.87655071806355 140.908 > 73 87 Pr 0.77777777777778 0.55555555555556 0.87655071806355 140.908 > 73 88 Pr 0.11111111111111 0.88888888888889 0.87655071806355 140.908 > 73 89 Pr 0.44444444444444 0.88888888888889 0.87655071806355 140.908 > 73 90 Pr 0.77777777777778 0.88888888888889 0.87655071806355 140.908 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.8755190 0.0000000 0.0000000 0.0000000 4.8755190 0.0000000 0.0000000 0.0000000 4.7725834 -------------------------- Born effective charges -------------------------- 1 O -2.7341193 0.0000000 0.0000000 0.0000000 -2.7341193 0.0000000 0.0000000 0.0000000 -2.4899673 2 O -2.7341193 0.0000000 0.0000000 0.0000000 -2.7341193 0.0000000 0.0000000 0.0000000 -2.4899673 3 O -2.6848262 0.0000000 0.0000000 0.0000000 -2.6848262 0.0000000 0.0000000 0.0000000 -2.4877901 4 Pr 4.0765324 -0.0000000 0.0000000 0.0000000 4.0765324 0.0000000 0.0000000 0.0000000 3.7338624 5 Pr 4.0765324 -0.0000000 0.0000000 0.0000000 4.0765324 0.0000000 0.0000000 0.0000000 3.7338624 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (yzy) 0.00000001 (yzy) 0.00000001 (yyz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 15 15 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.97, Number of G-points: 299, Lambda: 0.22 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/192) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 3.209 ( 0.000 0.000 0.000) 0.000 3.209 ( 0.000 0.000 0.000) 0.000 6.055 ( 0.000 0.000 0.000) 0.000 6.065 ( 0.000 0.000 0.000) 0.000 6.065 ( 0.000 0.000 0.000) 0.000 6.845 ( 0.000 0.000 0.000) 0.000 12.567 ( 0.000 0.000 0.000) 0.000 12.567 ( 0.000 0.000 0.000) 0.000 12.662 ( 0.000 0.000 0.000) 0.000 13.544 ( 0.000 0.000 0.000) 0.000 13.659 ( 0.000 0.000 0.000) 0.000 13.659 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/192) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.425 ( 18.490 10.675 18.749) 28.415 0.618 ( 26.493 15.296 14.322) 33.778 1.112 ( 47.575 27.467 -15.942) 57.201 3.200 ( -0.563 -0.325 -1.295) 1.449 3.329 ( 10.151 5.861 6.015) 13.175 6.018 ( -3.236 -1.868 0.038) 3.736 6.117 ( 4.450 2.569 -0.533) 5.166 6.924 ( 6.809 3.931 -0.480) 7.877 9.312 ( -6.254 -3.611 0.646) 7.251 12.539 ( -2.506 -1.447 0.537) 2.943 12.623 ( -3.646 -2.105 -1.733) 4.553 12.738 ( -38.787 -22.394 2.315) 44.847 13.641 ( -1.424 -0.822 -0.534) 1.729 14.331 ( 27.720 16.004 2.507) 32.106 17.173 ( -3.030 -1.749 -3.355) 4.847 ======================= Grid point 2 (3/192) ======================= q-point: ( 0.13 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 18.470 10.663 17.088) 27.328 1.210 ( 24.804 14.320 14.058) 31.905 2.163 ( 42.930 24.786 -18.049) 52.755 3.202 ( 1.196 0.690 -2.333) 2.711 3.657 ( 18.053 10.423 11.316) 23.720 5.909 ( -6.150 -3.551 0.258) 7.106 6.258 ( 7.508 4.335 -0.727) 8.700 7.149 ( 12.462 7.195 -0.887) 14.417 9.104 ( -11.706 -6.758 2.938) 13.833 11.830 ( -38.797 -22.400 0.721) 44.805 12.446 ( -5.746 -3.318 0.579) 6.660 12.511 ( -6.549 -3.781 1.227) 7.661 13.602 ( -1.753 -1.012 -0.714) 2.146 14.872 ( 19.279 11.131 3.007) 22.464 17.070 ( -5.882 -3.396 -6.437) 9.358 ======================= Grid point 3 (4/192) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.270 ( 17.852 10.307 14.689) 25.312 1.753 ( 22.314 12.883 13.872) 29.263 3.031 ( 31.136 17.976 -20.942) 41.607 3.270 ( 4.835 2.792 -2.900) 6.291 4.165 ( 26.383 15.232 15.146) 34.022 5.741 ( -8.207 -4.739 0.574) 9.494 6.449 ( 8.839 5.103 -0.542) 10.220 7.468 ( 14.070 8.123 -1.109) 16.284 8.788 ( -15.072 -8.702 8.112) 19.201 10.993 ( -33.099 -19.110 -0.428) 38.222 12.268 ( -9.746 -5.627 0.066) 11.254 12.327 ( -9.282 -5.359 0.916) 10.758 13.573 ( -0.487 -0.281 -0.478) 0.738 15.226 ( 11.814 6.821 3.912) 14.191 16.904 ( -8.498 -4.906 -9.251) 13.485 ======================= Grid point 4 (5/192) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.663 ( 16.107 9.300 11.845) 22.051 2.237 ( 19.736 11.394 14.109) 26.803 3.419 ( 7.851 4.533 -2.928) 9.527 3.569 ( 16.142 9.319 -21.469) 28.431 4.847 ( 30.917 17.850 16.800) 39.456 5.549 ( -7.590 -4.382 -1.108) 8.834 6.655 ( 8.849 5.109 -0.222) 10.220 7.677 ( -0.560 -0.323 2.832) 2.905 8.506 ( -5.087 -2.937 10.451) 11.988 10.343 ( -22.853 -13.194 -3.726) 26.650 12.002 ( -13.161 -7.598 -0.487) 15.204 12.092 ( -10.937 -6.314 0.289) 12.632 13.585 ( 1.529 0.883 -0.174) 1.774 15.436 ( 6.938 4.005 5.951) 9.979 16.683 ( -10.580 -6.108 -11.849) 17.019 ======================= Grid point 5 (6/192) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.000 ( 12.943 7.473 8.708) 17.297 2.665 ( 17.588 10.155 15.179) 25.355 3.611 ( 8.330 4.809 -2.479) 9.932 3.810 ( 5.379 3.105 -23.140) 23.959 5.256 ( -2.878 -1.662 19.899) 20.175 5.665 ( 24.198 13.971 -4.742) 28.341 6.850 ( 7.949 4.590 -0.039) 9.179 7.380 ( -20.698 -11.950 13.130) 27.270 8.618 ( 10.730 6.195 1.592) 12.492 9.944 ( -12.222 -7.057 -4.160) 14.713 11.682 ( -14.096 -8.138 -0.626) 16.289 11.838 ( -10.768 -6.217 -0.723) 12.455 13.638 ( 2.859 1.651 -0.065) 3.302 15.566 ( 4.763 2.750 8.934) 10.492 16.427 ( -11.354 -6.555 -13.988) 19.172 ======================= Grid point 6 (7/192) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.248 ( 8.420 4.861 5.338) 11.092 3.049 ( 15.771 9.105 17.378) 25.172 3.782 ( 6.133 3.541 -1.650) 7.271 3.829 ( -3.472 -2.005 -25.183) 25.500 5.142 ( -4.402 -2.542 12.035) 13.065 6.205 ( 19.593 11.312 1.302) 22.662 6.902 ( -18.592 -10.734 12.005) 24.597 7.012 ( 5.941 3.430 -0.032) 6.860 8.861 ( 9.169 5.294 -3.169) 11.052 9.751 ( -5.270 -3.043 -0.539) 6.109 11.383 ( -11.208 -6.471 -0.409) 12.948 11.616 ( -8.024 -4.633 -1.483) 9.383 13.705 ( 2.680 1.547 -0.065) 3.095 15.669 ( 4.404 2.543 11.849) 12.894 16.175 ( -10.164 -5.868 -15.113) 19.135 ======================= Grid point 7 (8/192) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.380 ( 2.925 1.689 1.800) 3.827 3.388 ( 13.578 7.839 20.439) 25.759 3.669 ( -9.945 -5.742 -23.782) 26.409 3.880 ( 2.227 1.286 -0.577) 2.636 5.076 ( -1.351 -0.780 4.662) 4.916 6.516 ( 6.725 3.883 3.620) 8.568 6.596 ( -6.879 -3.972 1.827) 8.151 7.110 ( 2.294 1.325 -0.029) 2.649 9.013 ( 3.647 2.106 -2.457) 4.875 9.674 ( -1.738 -1.004 1.083) 2.281 11.197 ( -4.348 -2.510 -0.123) 5.022 11.487 ( -2.942 -1.699 -0.839) 3.499 13.750 ( 1.084 0.626 -0.033) 1.252 15.772 ( 4.229 2.442 11.323) 12.331 15.976 ( -6.476 -3.739 -12.430) 14.506 ======================= Grid point 16 (9/192) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( 9.063 15.698 0.000) 18.126 1.194 ( 16.087 27.864 0.000) 32.174 1.862 ( 25.180 43.614 0.000) 50.361 3.322 ( 3.943 6.829 0.000) 7.885 3.422 ( 5.474 9.481 0.000) 10.948 5.945 ( -3.132 -5.425 0.000) 6.264 6.224 ( 4.493 7.782 0.000) 8.986 7.077 ( 6.505 11.268 0.000) 13.011 9.168 ( -6.147 -10.646 0.000) 12.293 12.071 ( -22.825 -39.534 0.000) 45.650 12.483 ( -2.545 -4.409 0.000) 5.091 12.546 ( -3.366 -5.831 0.000) 6.733 13.603 ( -1.286 -2.228 0.000) 2.573 14.758 ( 12.800 22.170 0.000) 25.600 17.101 ( -3.106 -5.380 0.000) 6.213 ======================= Grid point 17 (10/192) ======================= q-point: ( 0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( 20.655 8.659 9.279) 24.242 1.699 ( 12.058 26.001 8.049) 29.769 2.700 ( 27.739 26.367 -10.328) 39.640 3.409 ( -4.955 19.985 -7.327) 21.855 3.797 ( 26.543 5.173 12.328) 29.720 5.806 ( -5.770 -6.668 0.237) 8.821 6.408 ( 5.971 10.178 -0.248) 11.803 7.358 ( 11.017 13.489 -0.642) 17.428 8.897 ( -10.822 -13.722 3.256) 17.777 11.269 ( -26.973 -31.629 0.200) 41.569 12.356 ( -6.505 -5.859 0.274) 8.758 12.395 ( -6.194 -7.692 0.430) 9.885 13.566 ( -0.317 -1.876 -0.329) 1.931 15.138 ( 10.037 13.611 1.954) 17.024 16.961 ( -5.610 -7.360 -4.521) 10.299 ======================= Grid point 18 (11/192) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( 20.610 7.252 10.654) 24.308 2.138 ( 11.816 20.998 10.295) 26.202 3.244 ( 15.565 8.135 -7.644) 19.154 3.606 ( 1.739 23.871 -14.384) 27.924 4.420 ( 34.398 11.980 15.238) 39.483 5.623 ( -7.070 -6.820 0.123) 9.824 6.617 ( 5.703 10.915 0.008) 12.315 7.673 ( 7.466 12.194 -0.488) 14.306 8.554 ( -10.143 -14.380 8.580) 19.578 10.565 ( -22.318 -22.212 -1.818) 31.540 12.138 ( -10.852 -7.546 0.228) 13.220 12.185 ( -8.493 -8.690 -0.066) 12.151 13.564 ( 1.365 -0.218 -0.209) 1.398 15.379 ( 6.077 7.478 3.932) 10.407 16.764 ( -7.735 -8.950 -8.259) 14.427 ======================= Grid point 19 (12/192) ======================= q-point: ( 0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.804 ( 17.167 6.606 9.551) 20.726 2.530 ( 12.643 15.565 11.467) 23.099 3.508 ( 9.101 5.999 -4.229) 11.692 3.853 ( 1.660 16.669 -18.768) 25.157 5.099 ( 25.342 6.450 21.543) 33.881 5.485 ( 1.725 -0.221 -6.599) 6.824 6.813 ( 4.949 9.609 0.431) 10.818 7.646 ( -18.162 -3.039 8.587) 20.318 8.459 ( 10.463 -1.133 3.580) 11.117 10.082 ( -13.874 -11.724 -3.691) 18.535 11.843 ( -13.589 -8.291 -0.130) 15.919 11.938 ( -9.585 -9.027 -0.731) 13.187 13.609 ( 2.770 1.829 -0.087) 3.320 15.517 ( 4.163 3.500 6.709) 8.637 16.523 ( -9.173 -9.723 -11.322) 17.518 ======================= Grid point 20 (13/192) ======================= q-point: ( 0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.118 ( 12.158 4.996 7.109) 14.943 2.889 ( 13.721 11.075 13.093) 21.962 3.688 ( 5.621 3.286 -5.130) 8.289 3.976 ( -4.093 12.590 -19.608) 23.658 5.173 ( -2.837 -5.246 15.475) 16.585 5.892 ( 25.596 7.976 -0.718) 26.820 6.964 ( 2.360 4.495 2.843) 5.819 7.203 ( -21.892 -4.288 10.117) 24.495 8.709 ( 13.266 3.131 -2.479) 13.854 9.836 ( -7.222 -2.906 -1.610) 7.949 11.528 ( -13.097 -7.217 -0.266) 14.956 11.692 ( -8.285 -8.385 -1.497) 11.882 13.685 ( 2.727 3.291 -0.105) 4.275 15.610 ( 4.277 1.368 9.835) 10.811 16.266 ( -9.118 -9.370 -13.438) 18.749 ======================= Grid point 21 (14/192) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.316 ( 6.506 2.192 3.768) 7.832 3.224 ( 14.052 7.788 15.361) 22.228 3.716 ( -3.254 -3.873 -13.557) 14.470 4.005 ( -5.877 12.906 -9.626) 17.140 5.092 ( -1.752 -2.022 8.947) 9.339 6.310 ( 17.265 -0.392 1.588) 17.342 6.751 ( -14.829 -3.824 8.142) 17.344 7.131 ( 0.747 6.881 -0.565) 6.944 8.924 ( 8.508 1.334 -3.771) 9.402 9.738 ( -4.560 2.160 1.307) 5.212 11.279 ( -8.462 -3.891 -0.165) 9.315 11.506 ( -4.092 -6.411 -1.496) 7.752 13.755 ( 1.053 3.541 -0.105) 3.696 15.702 ( 5.336 0.651 11.957) 13.110 16.036 ( -7.094 -7.928 -13.852) 17.466 ======================= Grid point 22 (15/192) ======================= q-point: ( 0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.383 ( 0.668 -1.156 -0.000) 1.335 3.496 ( 2.723 -4.717 -0.000) 5.447 3.548 ( -1.432 2.481 0.000) 2.865 4.025 ( -6.666 11.545 0.000) 13.331 5.069 ( -0.022 0.038 -0.000) 0.044 6.464 ( 5.289 -9.160 0.000) 10.577 6.590 ( -2.692 4.662 0.000) 5.383 7.177 ( -2.418 4.188 -0.000) 4.836 9.009 ( 1.420 -2.459 -0.000) 2.840 9.709 ( -2.652 4.594 -0.000) 5.305 11.183 ( -0.557 0.965 -0.000) 1.114 11.437 ( 1.878 -3.252 0.000) 3.755 13.783 ( -1.472 2.550 0.000) 2.944 15.783 ( 1.152 -1.995 -0.000) 2.303 15.902 ( 1.703 -2.950 0.000) 3.406 ======================= Grid point 33 (16/192) ======================= q-point: ( 0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( 10.021 17.356 0.000) 20.042 2.157 ( 11.548 20.001 0.000) 23.095 3.139 ( 10.186 17.642 0.000) 20.371 3.866 ( 6.995 12.116 0.000) 13.991 4.020 ( 16.967 29.388 0.000) 33.935 5.651 ( -4.939 -8.555 0.000) 9.879 6.631 ( 6.548 11.342 0.000) 13.096 7.669 ( 9.831 17.029 0.000) 19.663 8.569 ( -10.861 -18.811 0.000) 21.721 10.649 ( -16.690 -28.908 0.000) 33.380 12.205 ( -5.521 -9.562 0.000) 11.041 12.209 ( -6.200 -10.739 0.000) 12.400 13.547 ( 0.122 0.211 0.000) 0.244 15.367 ( 5.166 8.947 0.000) 10.331 16.783 ( -5.966 -10.333 0.000) 11.932 ======================= Grid point 34 (17/192) ======================= q-point: ( 0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( 14.445 12.541 4.681) 19.693 2.510 ( 9.061 15.955 4.287) 18.842 3.435 ( 8.521 10.548 -2.305) 13.754 4.050 ( -0.917 19.367 -11.773) 22.683 4.696 ( 28.381 15.749 11.995) 34.604 5.491 ( -3.833 -5.395 -1.128) 6.714 6.837 ( 4.607 10.108 0.406) 11.116 7.924 ( -8.606 10.292 2.490) 13.645 8.245 ( 4.520 -14.049 2.051) 14.900 10.170 ( -11.970 -16.104 -1.365) 20.112 11.961 ( -10.001 -10.385 1.467) 14.492 11.987 ( -7.714 -11.032 -1.788) 13.580 13.581 ( 2.441 2.276 -0.047) 3.338 15.497 ( 2.730 4.187 2.685) 5.674 16.557 ( -7.417 -11.568 -4.556) 14.478 ======================= Grid point 35 (18/192) ======================= q-point: ( 0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.956 ( 13.173 8.546 6.050) 16.827 2.803 ( 9.471 11.476 6.326) 16.168 3.648 ( 5.492 7.269 -2.890) 9.558 4.204 ( -3.708 18.088 -16.207) 24.568 5.093 ( 7.006 -4.904 18.352) 20.247 5.583 ( 16.685 8.481 -4.362) 19.218 6.983 ( 2.376 6.551 1.955) 7.237 7.551 ( -23.145 -6.708 7.939) 25.372 8.479 ( 16.149 3.415 -2.948) 16.767 9.921 ( -5.990 -3.701 -1.073) 7.123 11.667 ( -11.862 -9.546 0.922) 15.254 11.736 ( -8.139 -11.028 -2.087) 13.865 13.669 ( 3.532 4.389 -0.119) 5.635 15.563 ( 2.383 1.155 5.975) 6.536 16.306 ( -7.886 -11.729 -8.316) 16.399 ======================= Grid point 36 (19/192) ======================= q-point: ( 0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.214 ( 8.747 4.758 4.899) 11.097 3.076 ( 11.387 7.531 7.910) 15.778 3.739 ( -0.794 1.240 -5.594) 5.784 4.276 ( -7.476 16.765 -14.043) 23.112 5.079 ( 0.654 -3.589 12.983) 13.486 5.985 ( 19.061 1.519 -0.006) 19.121 6.973 ( -11.305 -1.154 9.862) 15.046 7.221 ( -6.346 2.845 -1.558) 7.127 8.758 ( 12.150 2.193 -3.981) 12.973 9.852 ( -3.908 4.670 1.185) 6.204 11.390 ( -9.810 -7.003 0.345) 12.058 11.506 ( -5.707 -9.981 -2.105) 11.688 13.774 ( 2.304 5.572 -0.218) 6.034 15.619 ( 3.944 -0.392 8.957) 9.795 16.064 ( -6.898 -10.661 -10.648) 16.572 ======================= Grid point 37 (20/192) ======================= q-point: ( 0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.346 ( 3.200 1.090 1.856) 3.856 3.336 ( 11.189 3.051 7.808) 13.981 3.647 ( -6.922 -3.002 -7.611) 10.717 4.302 ( -8.528 16.330 -4.686) 19.010 5.071 ( 0.142 -0.193 4.738) 4.744 6.218 ( 11.521 -8.109 0.464) 14.097 6.757 ( -10.333 4.389 4.015) 11.923 7.239 ( 0.005 3.340 -1.021) 3.493 8.923 ( 5.940 -1.368 -1.996) 6.414 9.846 ( -4.933 8.526 1.237) 9.928 11.219 ( -3.711 -2.774 0.051) 4.634 11.364 ( -0.128 -7.518 -1.012) 7.586 13.844 ( -0.761 5.151 -0.122) 5.209 15.698 ( 5.708 -0.982 9.320) 10.974 15.870 ( -3.852 -8.354 -9.904) 13.517 ======================= Grid point 49 (21/192) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.877 ( 7.995 13.848 0.000) 15.990 2.780 ( 6.715 11.631 0.000) 13.431 3.637 ( 5.215 9.033 0.000) 10.430 4.369 ( 7.424 12.858 0.000) 14.847 4.948 ( 3.536 6.124 0.000) 7.071 5.495 ( 4.720 8.175 0.000) 9.440 6.997 ( 3.407 5.902 0.000) 6.815 7.762 ( -11.369 -19.692 0.000) 22.738 8.313 ( 8.161 14.135 0.000) 16.322 9.956 ( -3.004 -5.204 0.000) 6.009 11.724 ( -7.637 -13.228 0.000) 15.274 11.754 ( -7.008 -12.138 0.000) 14.016 13.658 ( 3.097 5.365 0.000) 6.195 15.550 ( 0.813 1.408 0.000) 1.625 16.314 ( -7.251 -12.559 0.000) 14.502 ======================= Grid point 50 (22/192) ======================= q-point: ( 0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.132 ( 7.846 8.675 2.439) 11.949 2.993 ( 7.110 8.063 2.242) 10.981 3.759 ( 1.008 2.891 -1.550) 3.432 4.555 ( -3.167 16.536 -11.216) 20.230 4.989 ( 4.140 -4.306 11.649) 13.092 5.748 ( 11.616 6.900 -0.925) 13.543 7.076 ( -0.251 3.401 3.438) 4.843 7.381 ( -12.889 -9.740 0.503) 16.163 8.592 ( 10.624 7.309 -2.083) 13.063 9.940 ( 0.006 5.137 0.531) 5.165 11.450 ( -8.407 -12.624 0.566) 15.178 11.517 ( -6.992 -10.197 -1.365) 12.439 13.782 ( 3.728 6.716 -0.134) 7.683 15.569 ( 1.274 -0.246 3.454) 3.690 16.068 ( -6.808 -11.834 -4.102) 14.256 ======================= Grid point 51 (23/192) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.304 ( 4.454 4.080 2.235) 6.441 3.198 ( 8.925 5.185 3.434) 10.878 3.715 ( -4.883 -3.935 -3.439) 7.152 4.615 ( -7.791 16.503 -8.326) 20.059 5.042 ( 3.558 -0.232 8.778) 9.474 5.956 ( 10.266 -4.158 -0.340) 11.081 6.991 ( -10.933 3.238 6.883) 13.319 7.243 ( 1.027 -0.706 -3.733) 3.935 8.800 ( 7.593 1.821 -1.970) 8.053 10.015 ( -2.016 11.396 1.375) 11.654 11.213 ( -3.945 -11.862 -0.178) 12.502 11.330 ( -4.358 -6.511 -1.000) 7.899 13.899 ( 1.447 6.597 -0.208) 6.757 15.602 ( 3.552 -0.996 6.186) 7.203 15.855 ( -4.946 -9.820 -6.621) 12.835 ======================= Grid point 52 (24/192) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.363 ( -0.316 0.547 -0.000) 0.632 3.344 ( 0.997 -1.727 -0.000) 1.994 3.604 ( 0.694 -1.202 0.000) 1.388 4.630 ( -9.186 15.911 0.000) 18.372 5.075 ( -0.090 0.155 -0.000) 0.179 6.022 ( 6.078 -10.527 -0.000) 12.156 6.903 ( -5.348 9.263 0.000) 10.696 7.260 ( 0.572 -0.990 -0.000) 1.143 8.876 ( 1.724 -2.987 -0.000) 3.449 10.061 ( -7.124 12.338 -0.000) 14.247 11.113 ( 5.029 -8.710 0.000) 10.057 11.257 ( 1.281 -2.219 -0.000) 2.562 13.947 ( -2.748 4.759 0.000) 5.495 15.658 ( 1.978 -3.427 0.000) 3.957 15.732 ( 2.562 -4.437 -0.000) 5.124 ======================= Grid point 66 (25/192) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.284 ( 3.591 6.219 0.000) 7.181 3.145 ( 4.440 7.690 0.000) 8.880 3.737 ( -2.930 -5.075 0.000) 5.860 4.825 ( 5.166 8.948 0.000) 10.332 4.960 ( 1.392 2.412 0.000) 2.785 5.836 ( 1.150 1.993 0.000) 2.301 7.138 ( 1.312 2.272 0.000) 2.624 7.202 ( -3.829 -6.631 0.000) 7.657 8.736 ( 3.635 6.295 0.000) 7.269 10.098 ( 5.700 9.872 0.000) 11.399 11.177 ( -8.108 -14.044 0.000) 16.216 11.342 ( -4.195 -7.267 0.000) 8.391 13.919 ( 3.741 6.480 0.000) 7.483 15.566 ( 0.120 0.208 0.000) 0.240 15.848 ( -5.684 -9.845 0.000) 11.368 ======================= Grid point 67 (26/192) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.369 ( 1.190 2.275 0.383) 2.596 3.303 ( 5.052 5.727 0.873) 7.686 3.593 ( -4.232 -7.677 -0.964) 8.819 4.902 ( -5.323 11.521 -3.239) 13.098 5.054 ( 3.769 0.823 3.485) 5.199 5.849 ( 3.092 -5.485 -0.211) 6.301 7.082 ( -6.049 4.969 2.392) 8.185 7.209 ( 3.364 -2.245 -1.927) 4.480 8.823 ( 2.315 0.558 -0.299) 2.400 10.287 ( -0.605 15.370 0.430) 15.388 10.933 ( -0.871 -15.547 -0.284) 15.574 11.239 ( -1.439 -2.979 -0.093) 3.309 14.017 ( 0.461 4.675 -0.053) 4.698 15.588 ( 2.487 -0.270 2.311) 3.406 15.689 ( -2.862 -6.509 -2.345) 7.487 ======================= Grid point 82 (27/192) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.391 ( -0.000 -0.000 0.000) 0.000 3.436 ( -3.776 -6.540 0.000) 7.552 3.436 ( 3.776 6.540 0.000) 7.552 5.045 ( -1.390 -2.407 0.000) 2.780 5.045 ( 1.390 2.407 0.000) 2.780 5.785 ( -0.000 -0.000 0.000) 0.000 7.161 ( -1.410 -2.442 0.000) 2.820 7.161 ( 1.410 2.442 0.000) 2.820 8.827 ( -0.000 -0.000 0.000) 0.000 10.610 ( -8.282 -14.345 0.000) 16.565 10.610 ( 8.282 14.345 0.000) 16.565 11.209 ( -0.000 -0.000 0.000) 0.000 14.066 ( -0.000 -0.000 0.000) 0.000 15.603 ( -1.107 -1.918 0.000) 2.215 15.603 ( 1.107 1.918 0.000) 2.215 ======================= Grid point 241 (28/192) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( 0.000 0.000 30.444) 30.444 0.653 ( 0.000 0.000 30.444) 30.444 0.946 ( -0.000 -0.000 45.001) 45.001 3.170 ( 0.000 -0.000 -3.726) 3.726 3.170 ( 0.000 -0.000 -3.726) 3.726 5.913 ( -0.000 0.000 -13.362) 13.362 6.070 ( 0.000 -0.000 0.518) 0.518 6.070 ( 0.000 0.000 0.518) 0.518 12.255 ( -0.000 0.000 1.232) 1.232 12.525 ( 0.000 0.000 -3.732) 3.732 12.525 ( 0.000 0.000 -3.732) 3.732 12.674 ( 0.000 0.000 1.209) 1.209 13.689 ( 0.000 0.000 2.653) 2.653 13.689 ( 0.000 0.000 2.653) 2.653 15.589 ( -0.000 0.000 0.510) 0.510 ======================= Grid point 242 (29/192) ======================= q-point: ( 0.07 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( 24.076 13.900 5.991) 28.439 0.954 ( 14.486 8.363 27.344) 32.054 1.421 ( 28.427 16.412 32.487) 46.183 3.136 ( -1.481 -0.855 -4.808) 5.103 3.379 ( 15.991 9.233 -1.619) 18.536 5.877 ( -2.454 -1.417 -12.623) 12.937 6.111 ( 3.958 2.285 -0.050) 4.571 6.423 ( 20.182 11.652 -19.023) 30.083 10.122 ( -63.094 -36.427 34.065) 80.425 12.506 ( -2.298 -1.327 -3.494) 4.387 12.548 ( -12.829 -7.407 0.419) 14.819 13.045 ( -21.364 -12.334 16.454) 29.652 13.663 ( -1.662 -0.959 2.431) 3.097 14.293 ( 37.741 21.790 -5.848) 43.970 16.350 ( 29.375 16.960 -40.126) 52.542 ======================= Grid point 243 (30/192) ======================= q-point: ( 0.13 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( 15.000 8.660 23.168) 28.926 1.341 ( 27.772 16.034 -2.633) 32.176 2.131 ( 31.909 18.423 15.476) 39.963 3.121 ( 0.668 0.386 -5.346) 5.402 3.830 ( 22.377 12.919 4.411) 26.213 5.798 ( -4.357 -2.515 -10.250) 11.418 6.244 ( 7.359 4.249 -0.571) 8.516 6.853 ( 17.703 10.221 -21.014) 29.317 9.176 ( -27.362 -15.798 1.852) 31.649 11.989 ( -32.165 -18.570 11.760) 38.958 12.412 ( -5.963 -3.442 -3.566) 7.754 12.687 ( -10.895 -6.290 13.308) 18.313 13.622 ( -1.692 -0.977 2.449) 3.133 14.947 ( 21.555 12.445 3.797) 25.177 16.660 ( 2.287 1.321 -27.325) 27.452 ======================= Grid point 244 (31/192) ======================= q-point: ( 0.20 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.635 ( 14.304 8.259 18.724) 24.968 1.928 ( 23.235 13.415 0.119) 26.830 2.814 ( 25.857 14.928 1.995) 29.923 3.182 ( 4.734 2.733 -5.410) 7.691 4.394 ( 26.543 15.324 6.528) 31.336 5.685 ( -5.259 -3.036 -5.457) 8.164 6.436 ( 9.083 5.244 -0.637) 10.508 7.255 ( 16.930 9.774 -18.284) 26.767 8.678 ( -17.421 -10.058 -14.401) 24.739 11.224 ( -32.747 -18.906 18.724) 42.195 12.228 ( -9.992 -5.769 -3.649) 12.101 12.439 ( -11.387 -6.574 8.428) 15.618 13.595 ( -0.447 -0.258 2.404) 2.459 15.342 ( 13.497 7.793 7.022) 17.094 16.590 ( -6.950 -4.012 -19.093) 20.711 ======================= Grid point 245 (32/192) ======================= q-point: ( 0.27 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.946 ( 12.454 7.190 14.087) 20.130 2.418 ( 19.582 11.306 0.314) 22.614 3.274 ( 13.926 8.040 -4.182) 16.615 3.334 ( 8.163 4.713 -5.068) 10.702 5.019 ( 25.471 14.706 -1.336) 29.442 5.586 ( -1.546 -0.893 5.630) 5.906 6.650 ( 9.251 5.341 -0.223) 10.684 7.571 ( 7.687 4.438 -14.021) 16.595 8.374 ( -7.452 -4.302 -17.854) 19.820 10.536 ( -25.858 -14.929 18.616) 35.186 11.961 ( -12.920 -7.459 -3.190) 15.255 12.155 ( -13.196 -7.619 5.017) 16.042 13.604 ( 1.221 0.705 1.873) 2.345 15.596 ( 9.078 5.241 9.167) 13.926 16.378 ( -10.904 -6.295 -16.262) 20.567 ======================= Grid point 246 (33/192) ======================= q-point: ( 0.33 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.198 ( 9.289 5.363 9.499) 14.328 2.835 ( 16.603 9.586 -3.517) 19.492 3.472 ( 4.030 2.327 -4.975) 6.812 3.537 ( 9.009 5.201 -4.377) 11.286 5.287 ( -1.805 -1.042 -11.227) 11.419 5.851 ( 23.094 13.333 16.786) 31.510 6.853 ( 8.219 4.745 0.337) 9.496 7.489 ( -13.426 -7.752 -4.462) 16.133 8.397 ( 7.345 4.241 -17.477) 19.426 10.083 ( -12.892 -7.443 13.953) 20.404 11.653 ( -13.336 -7.700 -1.989) 15.528 11.844 ( -13.485 -7.786 1.250) 15.622 13.647 ( 2.315 1.336 0.849) 2.804 15.776 ( 6.681 3.857 10.520) 13.045 16.112 ( -11.606 -6.701 -14.973) 20.094 ======================= Grid point 247 (34/192) ======================= q-point: ( 0.40 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.364 ( 4.916 2.838 5.283) 7.754 3.151 ( 8.749 5.051 -17.065) 19.832 3.527 ( 3.594 2.075 5.332) 6.757 3.727 ( 7.073 4.084 -3.426) 8.857 5.181 ( -5.932 -3.425 -6.578) 9.497 6.353 ( 18.081 10.439 11.299) 23.740 7.019 ( 6.018 3.475 0.678) 6.982 7.090 ( -18.927 -10.927 4.463) 22.306 8.582 ( 7.542 4.354 -17.348) 19.411 9.928 ( -1.904 -1.099 12.197) 12.393 11.374 ( -10.352 -5.977 -0.427) 11.961 11.561 ( -10.328 -5.963 -3.257) 12.363 13.702 ( 2.237 1.291 -0.233) 2.593 15.816 ( -7.945 -4.587 -10.977) 14.306 15.961 ( 3.853 2.224 8.221) 9.348 ======================= Grid point 248 (35/192) ======================= q-point: ( 0.47 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.418 ( -0.268 -0.155 1.732) 1.759 3.155 ( -6.380 -3.683 -24.304) 25.396 3.745 ( 13.746 7.936 12.187) 20.011 3.848 ( 3.243 1.872 -2.382) 4.438 5.030 ( -7.142 -4.123 -7.711) 11.290 6.609 ( -0.135 -0.078 5.668) 5.670 6.725 ( -7.582 -4.378 8.628) 12.292 7.118 ( 2.338 1.350 0.776) 2.809 8.726 ( 4.649 2.684 -17.940) 18.726 9.923 ( 0.326 0.188 16.042) 16.046 11.204 ( -3.882 -2.241 0.737) 4.543 11.403 ( -2.939 -1.697 -6.837) 7.632 13.740 ( 0.965 0.557 -0.876) 1.417 15.626 ( -7.070 -4.082 -13.934) 16.149 16.095 ( 6.547 3.780 12.568) 14.666 ======================= Grid point 249 (36/192) ======================= q-point: (-0.47 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.350 ( -5.677 -3.277 -0.958) 6.625 2.948 ( -10.827 -6.251 -20.703) 24.185 3.871 ( -1.296 -0.748 -1.436) 2.074 4.076 ( 14.057 8.116 12.495) 20.484 4.858 ( -7.573 -4.372 -13.413) 16.012 6.457 ( -4.909 -2.834 -0.744) 5.717 6.670 ( -4.535 -2.618 7.213) 8.914 7.119 ( -2.272 -1.312 0.808) 2.745 8.769 ( -1.619 -0.935 -18.785) 18.878 9.936 ( 1.439 0.831 19.470) 19.541 11.209 ( 4.302 2.484 0.910) 5.050 11.429 ( 4.845 2.797 -6.421) 8.516 13.742 ( -0.868 -0.501 -0.828) 1.300 15.503 ( -3.668 -2.118 -12.157) 12.874 16.259 ( 7.751 4.475 12.299) 15.211 ======================= Grid point 250 (37/192) ======================= q-point: (-0.40 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.160 ( -10.652 -6.150 -2.689) 12.591 2.672 ( -13.077 -7.550 -17.163) 22.860 3.792 ( -5.370 -3.100 -0.667) 6.236 4.332 ( 5.705 3.294 20.892) 21.906 4.714 ( -3.120 -1.802 -26.518) 26.762 6.266 ( -15.696 -9.062 5.124) 18.835 6.665 ( 8.785 5.072 -8.816) 13.440 7.020 ( -6.060 -3.499 0.707) 7.034 8.631 ( -10.397 -6.003 -20.060) 23.378 10.024 ( 6.715 3.877 20.808) 22.206 11.389 ( 10.834 6.255 0.152) 12.511 11.601 ( 9.649 5.571 -3.279) 11.614 13.704 ( -2.233 -1.289 -0.141) 2.582 15.447 ( -1.530 -0.884 -9.062) 9.232 16.452 ( 8.900 5.139 10.707) 14.841 ======================= Grid point 251 (38/192) ======================= q-point: (-0.33 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.867 ( -14.593 -8.425 -3.389) 17.187 2.345 ( -15.407 -8.895 -13.634) 22.414 3.636 ( -7.808 -4.508 -0.073) 9.016 4.265 ( -9.128 -5.270 13.999) 17.523 4.732 ( -0.156 -0.090 -22.874) 22.875 5.821 ( -19.459 -11.235 7.993) 23.849 6.854 ( -8.089 -4.670 0.385) 9.348 7.031 ( 21.257 12.273 -18.540) 30.761 8.311 ( -16.558 -9.560 -23.241) 30.095 10.257 ( 13.661 7.887 22.060) 27.120 11.677 ( 13.471 7.777 -1.102) 15.594 11.853 ( 11.817 6.822 -0.047) 13.645 13.649 ( -2.270 -1.311 0.949) 2.788 15.416 ( -1.607 -0.928 -5.416) 5.725 16.658 ( 8.727 5.039 7.619) 12.634 ======================= Grid point 252 (39/192) ======================= q-point: (-0.27 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( -17.000 -9.815 -2.815) 19.830 1.960 ( -18.083 -10.440 -10.091) 23.191 3.452 ( -7.693 -4.441 0.260) 8.886 4.000 ( -13.465 -7.774 10.526) 18.776 4.452 ( -25.650 -14.809 -12.402) 32.109 5.568 ( -1.021 -0.589 0.048) 1.180 6.658 ( -8.783 -5.071 0.103) 10.142 7.518 ( 12.567 7.256 -10.915) 18.158 7.973 ( -4.587 -2.648 -34.953) 35.352 10.658 ( 21.365 12.335 22.474) 33.372 11.979 ( 12.310 7.107 -2.501) 14.433 12.130 ( 11.993 6.924 2.827) 14.134 13.611 ( -0.879 -0.507 2.128) 2.358 15.351 ( -4.577 -2.643 -2.322) 5.773 16.838 ( 6.546 3.779 2.679) 8.019 ======================= Grid point 253 (40/192) ======================= q-point: (-0.20 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( -17.294 -9.985 -0.036) 19.970 1.515 ( -20.427 -11.794 -5.697) 24.266 3.301 ( -5.199 -3.001 0.097) 6.004 3.564 ( -31.901 -18.418 28.016) 46.280 3.782 ( -21.803 -12.588 -21.045) 32.813 5.653 ( 5.830 3.366 -7.755) 10.269 6.457 ( -8.584 -4.956 0.151) 9.913 7.306 ( -18.192 -10.503 -15.741) 26.249 8.390 ( 27.954 16.139 -23.848) 40.132 11.243 ( 29.403 16.976 20.005) 39.407 12.226 ( 8.987 5.189 -3.668) 11.007 12.394 ( 10.860 6.270 5.921) 13.867 13.613 ( 0.962 0.556 3.010) 3.208 15.179 ( -10.870 -6.276 -0.702) 12.572 16.941 ( 1.996 1.153 -5.221) 5.707 ======================= Grid point 254 (41/192) ======================= q-point: (-0.13 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( -13.842 -7.992 7.879) 17.819 1.039 ( -20.078 -11.592 2.919) 23.368 2.647 ( -43.005 -24.829 23.153) 54.790 3.218 ( -2.128 -1.229 -0.774) 2.576 3.430 ( -12.037 -6.950 -7.991) 16.033 5.783 ( 4.989 2.880 -11.407) 12.779 6.271 ( -7.334 -4.234 0.471) 8.481 6.879 ( -18.672 -10.780 -20.490) 29.744 9.082 ( 33.239 19.190 -0.689) 38.387 11.981 ( 33.046 19.079 12.705) 40.217 12.392 ( 5.522 3.188 -4.208) 7.640 12.635 ( 10.849 6.264 11.210) 16.810 13.647 ( 1.768 1.021 3.282) 3.865 14.827 ( -20.195 -11.659 -1.382) 23.360 16.891 ( -7.829 -4.520 -19.291) 21.304 ======================= Grid point 255 (42/192) ======================= q-point: (-0.07 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( -1.921 -1.109 23.884) 23.987 0.675 ( -8.370 -4.832 23.316) 25.239 1.659 ( -41.662 -24.053 29.819) 56.599 3.190 ( -0.701 -0.405 -2.222) 2.365 3.226 ( -5.409 -3.123 -3.943) 7.386 5.872 ( 2.793 1.612 -13.016) 13.409 6.131 ( -4.613 -2.664 0.704) 5.373 6.426 ( -21.156 -12.214 -19.661) 31.358 10.112 ( 64.842 37.436 34.103) 82.274 12.487 ( 2.830 1.634 -4.107) 5.249 12.556 ( 12.121 6.998 0.186) 13.997 13.031 ( 25.183 14.540 17.606) 33.994 13.682 ( 1.043 0.602 3.040) 3.270 14.210 ( -35.447 -20.465 -8.129) 41.730 16.444 ( -35.782 -20.659 -38.753) 56.647 ======================= Grid point 257 (43/192) ======================= q-point: ( 0.07 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( 25.444 -0.462 24.804) 35.536 1.060 ( 24.888 20.762 -3.503) 32.600 2.172 ( 4.954 45.011 21.948) 50.322 3.206 ( -3.157 7.960 -7.354) 11.288 3.494 ( 22.268 4.285 3.198) 22.901 5.815 ( -2.080 -4.605 -11.730) 12.772 6.226 ( 3.469 8.202 0.134) 8.907 6.751 ( 9.874 18.867 -21.651) 30.368 9.328 ( -17.876 -36.344 8.678) 41.421 12.178 ( -17.425 -30.236 8.455) 35.907 12.441 ( -1.768 -4.966 -3.630) 6.400 12.731 ( -5.479 -13.946 14.717) 21.003 13.634 ( -2.212 -1.613 2.731) 3.867 14.758 ( 18.314 21.990 -0.284) 28.619 16.731 ( -1.816 13.988 -27.576) 30.974 ======================= Grid point 258 (44/192) ======================= q-point: ( 0.13 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( 23.207 1.834 22.709) 32.521 1.696 ( 23.651 17.537 -6.561) 30.165 2.710 ( 11.622 32.226 9.289) 35.495 3.249 ( -2.884 12.522 -8.029) 15.152 4.015 ( 29.854 8.079 8.350) 32.036 5.713 ( -3.593 -5.851 -8.664) 11.055 6.403 ( 5.610 10.706 -0.284) 12.090 7.123 ( 12.855 16.355 -19.466) 28.489 8.779 ( -12.996 -22.995 -11.544) 28.826 11.489 ( -24.995 -29.513 17.330) 42.380 12.317 ( -6.416 -6.119 -3.640) 9.585 12.513 ( -7.083 -10.503 9.189) 15.650 13.592 ( -0.640 -1.493 2.593) 3.060 15.204 ( 13.818 12.089 4.123) 18.817 16.706 ( -8.304 1.546 -17.925) 19.816 ======================= Grid point 259 (45/192) ======================= q-point: ( 0.20 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.733 ( 19.074 4.523 18.770) 27.141 2.210 ( 18.573 13.477 -4.004) 23.294 3.161 ( 11.386 16.642 1.324) 20.207 3.369 ( 0.343 15.782 -9.330) 18.337 4.660 ( 31.652 13.221 7.289) 35.068 5.586 ( -3.405 -6.646 -3.078) 8.077 6.616 ( 5.780 11.580 -0.143) 12.943 7.496 ( 10.923 14.114 -16.873) 24.560 8.398 ( -7.318 -17.265 -18.141) 26.091 10.789 ( -24.346 -23.086 19.539) 38.826 12.099 ( -10.878 -7.193 -3.516) 13.507 12.261 ( -9.771 -10.956 6.032) 15.871 13.587 ( 1.082 -0.094 2.334) 2.574 15.493 ( 9.577 6.487 6.786) 13.411 16.517 ( -11.468 -3.851 -14.356) 18.774 ======================= Grid point 260 (46/192) ======================= q-point: ( 0.27 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.068 ( 13.285 6.061 14.332) 20.461 2.625 ( 16.990 8.912 -3.915) 19.581 3.434 ( 6.151 8.278 -1.853) 10.478 3.547 ( 1.839 14.944 -9.602) 17.858 5.257 ( 12.943 9.004 -9.553) 18.435 5.545 ( 14.263 -2.053 15.281) 21.004 6.822 ( 5.123 10.462 0.328) 11.654 7.635 ( -7.715 0.606 -11.032) 13.476 8.274 ( 7.758 -3.642 -16.602) 18.684 10.240 ( -16.642 -13.536 15.904) 26.704 11.812 ( -13.345 -7.488 -2.706) 15.539 11.964 ( -11.421 -11.347 2.807) 16.342 13.625 ( 2.191 1.729 1.573) 3.204 15.683 ( 7.573 2.844 8.803) 11.955 16.255 ( -12.533 -6.102 -13.317) 19.278 ======================= Grid point 261 (47/192) ======================= q-point: ( 0.33 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.302 ( 7.215 5.176 9.580) 13.062 2.980 ( 15.605 5.182 -7.706) 18.159 3.527 ( -0.870 2.999 -5.835) 6.618 3.742 ( 3.170 14.700 -3.670) 15.479 5.247 ( -5.236 -2.679 -6.532) 8.790 6.028 ( 26.361 4.687 11.964) 29.326 6.998 ( 4.330 8.463 1.052) 9.565 7.329 ( -18.968 -8.003 -0.466) 20.592 8.471 ( 10.569 4.072 -15.360) 19.085 9.970 ( -5.386 -3.357 11.048) 12.741 11.513 ( -12.559 -6.386 -1.212) 14.142 11.659 ( -10.459 -10.535 -1.278) 14.900 13.689 ( 2.094 3.120 0.473) 3.787 15.812 ( 4.886 -1.119 6.191) 7.966 15.995 ( -9.221 -4.505 -8.873) 13.566 ======================= Grid point 262 (48/192) ======================= q-point: ( 0.40 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.417 ( 1.676 2.370 5.344) 6.081 3.198 ( 2.420 0.748 -20.489) 20.645 3.560 ( 6.459 0.960 3.848) 7.579 3.927 ( 1.116 14.814 -0.276) 14.859 5.114 ( -6.671 -3.214 -5.734) 9.365 6.415 ( 16.593 -3.621 7.457) 18.548 6.917 ( -18.217 -5.736 6.526) 20.183 7.137 ( 2.180 7.135 1.404) 7.592 8.667 ( 6.713 4.529 -15.609) 17.585 9.929 ( -0.342 1.258 12.154) 12.224 11.280 ( -7.933 -3.552 0.174) 8.694 11.427 ( -5.111 -7.391 -5.584) 10.580 13.749 ( 0.693 3.533 -0.431) 3.626 15.705 ( -7.585 -5.856 -12.826) 16.010 15.996 ( 6.665 0.482 11.456) 13.263 ======================= Grid point 263 (49/192) ======================= q-point: ( 0.47 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.408 ( -3.574 -0.898 2.198) 4.291 3.091 ( -10.216 -2.596 -21.416) 23.870 3.744 ( 10.878 -1.797 2.398) 11.284 4.093 ( 1.435 16.209 5.081) 17.047 4.953 ( -7.975 -3.520 -9.298) 12.745 6.488 ( -0.307 -9.843 2.445) 10.147 6.672 ( -4.978 -1.080 6.710) 8.424 7.201 ( -2.534 5.432 2.287) 6.416 8.777 ( 1.455 2.272 -16.490) 16.709 9.935 ( -0.549 1.080 16.215) 16.260 11.191 ( -0.263 0.729 0.674) 1.027 11.360 ( 3.213 -2.427 -7.142) 8.200 13.775 ( -1.501 2.844 -0.707) 3.293 15.547 ( -4.815 -3.701 -12.390) 13.799 16.136 ( 8.891 0.194 12.252) 15.139 ======================= Grid point 265 (50/192) ======================= q-point: (-0.47 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.278 ( -8.723 -3.648 0.356) 9.462 2.853 ( -13.415 -3.256 -18.311) 22.932 3.817 ( 0.340 -2.798 -0.938) 2.970 4.316 ( 5.177 14.079 13.304) 20.050 4.776 ( -7.483 -4.009 -17.928) 19.837 6.328 ( -5.956 -12.802 2.143) 14.281 6.635 ( 0.615 3.587 -1.935) 4.122 7.158 ( -7.491 4.103 2.056) 8.785 8.735 ( -6.619 -2.650 -17.443) 18.844 9.958 ( 2.997 1.258 18.207) 18.495 11.285 ( 7.567 4.782 0.309) 8.957 11.473 ( 9.478 1.748 -4.834) 10.782 13.753 ( -3.410 1.378 -0.293) 3.689 15.464 ( -1.938 -1.582 -10.004) 10.312 16.307 ( 10.661 0.327 11.205) 15.470 ======================= Grid point 266 (51/192) ======================= q-point: (-0.40 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.040 ( -13.452 -5.404 0.052) 14.497 2.572 ( -15.966 -2.360 -15.481) 22.364 3.730 ( -6.447 -2.744 -0.563) 7.029 4.404 ( -8.549 2.460 15.722) 18.065 4.707 ( 2.875 1.792 -23.581) 23.823 5.983 ( -15.229 -17.111 6.016) 23.683 6.809 ( 9.709 6.920 -11.625) 16.652 7.064 ( -7.082 8.697 -1.869) 11.370 8.497 ( -14.593 -7.354 -19.293) 25.283 10.090 ( 10.562 2.439 19.697) 22.482 11.524 ( 12.568 6.864 -0.656) 14.335 11.697 ( 12.526 4.116 -1.510) 13.271 13.693 ( -3.889 -0.151 0.611) 3.940 15.436 ( -0.997 0.094 -6.629) 6.704 16.504 ( 11.624 -0.023 8.755) 14.553 ======================= Grid point 267 (52/192) ======================= q-point: (-0.33 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.717 ( -17.171 -5.591 1.684) 18.136 2.253 ( -19.555 -0.224 -12.979) 23.472 3.562 ( -9.107 -3.095 0.585) 9.637 4.181 ( -13.554 -4.195 2.476) 14.403 4.682 ( -12.535 -4.161 -9.372) 16.195 5.596 ( -8.088 -9.464 3.975) 13.069 6.803 ( -9.335 -0.172 -0.673) 9.360 7.355 ( 17.928 18.527 -17.707) 31.276 8.122 ( -17.372 -9.357 -24.268) 31.277 10.380 ( 19.411 4.137 21.454) 29.227 11.825 ( 13.601 6.729 -1.802) 15.281 11.969 ( 13.363 4.720 1.326) 14.234 13.629 ( -2.509 -1.018 1.709) 3.202 15.413 ( -2.962 1.084 -3.207) 4.498 16.694 ( 10.893 -1.535 4.669) 11.950 ======================= Grid point 268 (53/192) ======================= q-point: (-0.27 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( -19.225 -2.698 6.095) 20.347 1.890 ( -24.106 2.996 -10.758) 26.567 3.363 ( -9.416 -5.654 2.765) 11.326 3.887 ( -14.053 -6.186 -3.805) 15.819 4.145 ( -35.541 -10.406 4.399) 37.294 5.569 ( 5.851 0.442 -5.039) 7.735 6.615 ( -11.769 0.178 -0.218) 11.772 7.552 ( -17.376 -2.788 -11.726) 21.147 8.070 ( 23.058 10.451 -31.361) 40.304 10.848 ( 28.818 6.304 21.426) 36.459 12.104 ( 11.392 5.116 -2.961) 12.834 12.240 ( 12.848 3.969 4.121) 14.064 13.595 ( 0.009 -1.135 2.635) 2.869 15.331 ( -8.464 1.151 -0.673) 8.568 16.834 ( 8.154 -4.100 -1.584) 9.263 ======================= Grid point 269 (54/192) ======================= q-point: (-0.20 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( -18.369 6.605 14.741) 24.461 1.484 ( -28.543 7.078 -8.212) 30.532 2.999 ( -25.352 -20.199 13.130) 34.973 3.469 ( -19.974 -8.877 -11.582) 24.737 3.635 ( -18.992 10.400 8.791) 23.370 5.700 ( 6.934 1.447 -9.508) 11.856 6.412 ( -11.350 -0.465 0.028) 11.359 7.147 ( -21.093 -5.089 -18.566) 28.557 8.667 ( 30.229 10.553 -14.960) 35.341 11.488 ( 36.899 6.747 17.847) 41.540 12.311 ( 7.942 2.871 -3.748) 9.240 12.488 ( 11.845 3.082 7.807) 14.517 13.604 ( 2.069 -1.149 3.006) 3.826 15.124 ( -17.277 1.158 0.473) 17.323 16.875 ( 2.367 -7.298 -11.506) 13.829 ======================= Grid point 274 (55/192) ======================= q-point: ( 0.13 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( 19.006 9.776 18.313) 28.145 2.026 ( 19.443 15.500 -10.037) 26.815 3.225 ( 2.640 18.139 5.621) 19.173 3.614 ( -5.719 22.082 -15.504) 27.581 4.259 ( 30.056 18.233 14.452) 38.008 5.578 ( -3.663 -7.153 -6.626) 10.416 6.628 ( 6.721 11.140 -0.245) 13.013 7.492 ( 9.415 20.275 -16.954) 28.056 8.281 ( -4.752 -26.433 -21.742) 34.554 10.899 ( -17.760 -28.004 20.197) 38.828 12.162 ( -5.492 -9.643 -3.388) 11.603 12.283 ( -6.559 -12.276 5.488) 14.961 13.577 ( -0.181 0.232 2.703) 2.719 15.394 ( 9.144 6.619 2.480) 11.557 16.694 ( -12.013 -2.765 -8.048) 14.722 ======================= Grid point 275 (56/192) ======================= q-point: ( 0.20 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.861 ( 17.592 8.345 18.063) 26.559 2.449 ( 14.929 10.621 -8.891) 20.365 3.442 ( 4.529 11.842 1.307) 12.746 3.744 ( -3.584 20.181 -15.041) 25.423 4.963 ( 30.350 16.514 10.900) 36.230 5.440 ( -3.903 -6.954 -2.803) 8.452 6.841 ( 5.336 9.861 -0.118) 11.213 7.777 ( -3.380 9.221 -18.290) 20.759 8.050 ( 9.024 -12.192 -15.099) 21.402 10.366 ( -15.813 -18.135 17.615) 29.820 11.933 ( -9.455 -9.779 -3.218) 13.978 12.019 ( -9.435 -12.888 3.394) 16.329 13.606 ( 2.041 2.211 2.274) 3.772 15.575 ( 7.432 1.497 4.452) 8.792 16.427 ( -13.721 -5.192 -7.319) 16.395 ======================= Grid point 276 (57/192) ======================= q-point: ( 0.27 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.198 ( 12.039 6.905 15.773) 21.010 2.776 ( 13.715 6.535 -8.306) 17.314 3.583 ( 0.360 6.216 -5.578) 8.359 3.899 ( -1.169 19.676 -10.105) 22.151 5.307 ( -4.758 -3.738 -2.690) 6.622 5.600 ( 27.987 7.429 9.968) 30.624 7.006 ( 4.329 7.074 0.227) 8.296 7.550 ( -14.538 -8.503 -8.806) 19.005 8.307 ( 13.692 7.230 -10.844) 18.903 10.037 ( -7.550 -6.248 10.787) 14.574 11.658 ( -11.559 -8.146 -2.310) 14.328 11.713 ( -10.093 -13.517 0.402) 16.874 13.683 ( 2.858 4.242 1.404) 5.304 15.691 ( 6.541 -2.043 5.261) 8.639 16.138 ( -12.777 -5.584 -6.519) 15.393 ======================= Grid point 277 (58/192) ======================= q-point: ( 0.33 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.400 ( 4.681 4.522 11.582) 13.285 3.060 ( 12.929 3.318 -9.264) 16.248 3.578 ( -4.203 1.603 -8.984) 10.047 4.088 ( -0.041 19.255 -3.992) 19.664 5.190 ( -5.282 -2.821 -2.045) 6.328 6.050 ( 20.483 -2.378 5.638) 21.377 7.142 ( 3.005 5.304 3.743) 7.154 7.191 ( -16.502 -5.093 0.404) 17.275 8.580 ( 9.467 6.794 -10.304) 15.555 9.960 ( -0.929 2.397 7.140) 7.589 11.391 ( -10.179 -6.856 -0.301) 12.276 11.435 ( -6.796 -10.994 -4.221) 13.597 13.775 ( 1.751 5.509 0.379) 5.793 15.731 ( -0.132 -5.752 -3.639) 6.807 15.931 ( -2.970 -2.891 3.532) 5.445 ======================= Grid point 278 (59/192) ======================= q-point: ( 0.40 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.456 ( -1.483 1.712 7.804) 8.126 3.200 ( -1.816 -0.488 -16.691) 16.797 3.570 ( 5.858 0.022 -2.003) 6.191 4.268 ( -0.977 18.596 0.252) 18.624 5.058 ( -7.286 -2.404 -5.190) 9.263 6.254 ( 11.343 -11.239 2.399) 16.147 6.875 ( -14.752 1.359 6.567) 16.205 7.259 ( 2.175 4.505 3.004) 5.835 8.759 ( 4.467 4.315 -10.958) 12.596 9.983 ( -1.818 4.347 9.476) 10.583 11.209 ( -2.708 -5.171 -1.865) 6.128 11.287 ( -0.608 -5.103 -5.025) 7.188 13.840 ( -0.889 5.387 -0.193) 5.463 15.597 ( -5.715 -4.712 -10.287) 12.676 15.972 ( 7.785 -2.820 11.069) 13.823 ======================= Grid point 279 (60/192) ======================= q-point: (-0.53 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.391 ( -6.669 -0.413 5.810) 8.854 3.045 ( -11.352 -2.173 -16.869) 20.449 3.717 ( 8.137 -1.153 -2.198) 8.507 4.438 ( 0.018 18.100 5.550) 18.932 4.886 ( -9.205 -3.428 -10.712) 14.534 6.233 ( 1.493 -14.535 1.454) 14.684 6.730 ( -6.372 6.481 1.599) 9.228 7.294 ( -2.700 3.627 4.096) 6.100 8.801 ( -2.538 -0.262 -11.755) 12.029 9.972 ( -2.766 2.837 11.704) 12.356 11.208 ( 5.346 -0.098 -1.626) 5.589 11.320 ( 7.602 -0.955 -4.579) 8.926 13.844 ( -3.936 3.747 -0.041) 5.435 15.487 ( -2.927 -2.016 -9.059) 9.731 16.104 ( 10.727 -3.209 10.643) 15.448 ======================= Grid point 280 (61/192) ======================= q-point: (-0.47 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.224 ( -11.553 -1.171 5.849) 13.002 2.814 ( -13.340 -0.796 -15.205) 20.243 3.771 ( -0.248 -1.961 -2.936) 3.539 4.595 ( -6.363 9.128 12.798) 16.959 4.708 ( -2.032 1.469 -19.088) 19.252 6.021 ( -8.450 -15.769 2.627) 18.082 6.782 ( 2.711 9.364 -7.456) 12.273 7.260 ( -5.457 5.893 2.428) 8.391 8.658 ( -10.852 -5.089 -12.780) 17.521 9.984 ( 2.708 1.290 13.160) 13.498 11.374 ( 11.276 3.523 -1.294) 11.885 11.505 ( 12.670 1.594 -2.375) 12.989 13.783 ( -5.767 1.338 0.647) 5.955 15.452 ( -0.623 0.759 -6.454) 6.528 16.272 ( 12.517 -3.727 8.636) 15.657 ======================= Grid point 281 (62/192) ======================= q-point: (-0.40 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.979 ( -15.888 0.051 8.123) 17.844 2.572 ( -15.514 2.081 -13.784) 20.857 3.682 ( -7.042 -2.232 -1.082) 7.467 4.360 ( -13.564 -7.405 -9.989) 18.401 4.835 ( -1.774 11.425 2.453) 11.819 5.664 ( -13.085 -13.604 3.086) 19.126 6.911 ( -0.664 4.025 -5.732) 7.035 7.328 ( 5.606 15.293 -10.467) 19.361 8.343 ( -17.413 -7.778 -15.004) 24.266 10.115 ( 12.183 0.083 16.330) 20.374 11.641 ( 14.234 4.463 -1.601) 15.003 11.763 ( 14.426 2.177 -0.062) 14.589 13.688 ( -5.290 -0.451 1.559) 5.534 15.465 ( -0.693 3.153 -3.205) 4.549 16.450 ( 12.882 -5.200 5.038) 14.777 ======================= Grid point 282 (63/192) ======================= q-point: (-0.33 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.695 ( -18.609 4.104 12.526) 22.804 2.314 ( -18.915 5.588 -12.220) 23.202 3.500 ( -10.762 -3.287 1.921) 11.416 4.022 ( -14.044 -12.598 -15.425) 24.369 4.687 ( -27.025 7.474 12.266) 30.605 5.473 ( 2.920 -3.376 -2.854) 5.298 6.825 ( -10.250 1.600 -0.839) 10.407 7.727 ( 15.017 17.963 -16.679) 28.746 7.941 ( -15.979 -8.662 -21.824) 28.402 10.417 ( 23.096 -0.395 19.568) 30.273 11.928 ( 13.846 3.232 -2.265) 14.397 12.031 ( 14.437 1.168 2.216) 14.653 13.608 ( -2.883 -0.825 2.354) 3.813 15.469 ( -4.004 4.448 -0.039) 5.985 16.601 ( 11.567 -7.373 -0.435) 13.724 ======================= Grid point 290 (64/192) ======================= q-point: ( 0.20 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.050 ( 13.487 10.112 15.545) 22.931 2.643 ( 11.002 9.126 -11.436) 18.306 3.635 ( 1.439 7.488 -2.640) 8.069 4.145 ( -3.452 19.638 -15.386) 25.185 5.135 ( 17.676 -4.232 12.413) 22.010 5.465 ( 0.719 13.345 -2.401) 13.578 6.978 ( 4.914 3.355 -2.148) 6.326 7.577 ( -0.819 -15.552 -14.650) 21.381 8.227 ( 7.701 17.187 -9.085) 20.910 10.094 ( -7.566 -8.907 12.733) 17.284 11.697 ( -6.622 -13.709 -2.091) 15.367 11.767 ( -9.425 -12.241 0.458) 15.455 13.680 ( 2.788 5.117 1.938) 6.141 15.560 ( 5.636 -2.400 0.951) 6.199 16.310 ( -13.527 -6.608 -0.398) 15.060 ======================= Grid point 291 (65/192) ======================= q-point: ( 0.27 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.335 ( 9.123 6.575 15.799) 19.392 2.897 ( 10.383 5.914 -10.029) 15.600 3.667 ( -3.485 1.786 -8.932) 9.752 4.302 ( -1.423 20.087 -9.956) 22.464 5.200 ( 1.665 -5.920 5.695) 8.382 5.740 ( 13.457 5.333 0.773) 14.496 7.089 ( 5.995 1.198 -2.113) 6.468 7.378 ( -9.539 -6.691 -0.611) 11.668 8.509 ( 8.005 11.373 -5.716) 15.036 9.996 ( -0.390 1.893 4.837) 5.209 11.427 ( -8.286 -14.717 -2.619) 17.091 11.493 ( -8.977 -8.571 -0.979) 12.451 13.793 ( 3.132 6.567 1.143) 7.365 15.620 ( 5.135 -4.344 0.791) 6.772 16.027 ( -11.255 -5.827 0.699) 12.693 ======================= Grid point 292 (66/192) ======================= q-point: ( 0.33 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.482 ( 2.065 3.752 13.478) 14.142 3.123 ( 9.461 3.234 -9.134) 13.543 3.572 ( -5.288 -2.468 -10.138) 11.697 4.481 ( -1.158 19.482 -4.497) 20.027 5.141 ( -3.967 -2.065 0.452) 4.495 5.946 ( 11.593 -7.391 -0.729) 13.768 7.133 ( -11.879 -0.464 3.849) 12.496 7.220 ( 4.798 2.559 4.011) 6.757 8.719 ( 5.744 6.315 -4.980) 9.883 10.064 ( 0.474 7.976 2.645) 8.416 11.158 ( -4.565 -13.897 -4.939) 15.439 11.304 ( -5.012 -4.577 -1.101) 6.875 13.900 ( 1.112 6.649 0.369) 6.752 15.624 ( -1.057 -4.354 -4.537) 6.376 15.855 ( -0.582 -4.825 6.870) 8.416 ======================= Grid point 293 (67/192) ======================= q-point: ( 0.40 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.493 ( -3.801 2.053 11.468) 12.255 3.182 ( -5.692 -1.107 -12.741) 13.999 3.555 ( 7.506 -1.554 -5.799) 9.612 4.643 ( -1.782 18.454 0.458) 18.546 5.014 ( -8.433 -2.222 -5.332) 10.221 6.010 ( 7.493 -12.388 -1.269) 14.533 6.954 ( -10.751 5.994 4.642) 13.155 7.314 ( 2.796 1.206 4.953) 5.814 8.818 ( 0.918 1.304 -5.108) 5.351 10.105 ( -5.744 7.719 3.939) 10.397 11.050 ( 6.359 -9.428 -6.253) 12.978 11.242 ( 1.187 -0.784 -0.999) 1.738 13.948 ( -2.596 5.015 0.181) 5.650 15.530 ( -4.171 -1.697 -6.117) 7.595 15.891 ( 8.541 -5.037 8.974) 13.373 ======================= Grid point 295 (68/192) ======================= q-point: (-0.53 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.404 ( -8.454 1.816 11.208) 14.156 3.010 ( -10.600 -1.055 -12.865) 16.703 3.690 ( 7.211 -1.748 -6.314) 9.743 4.789 ( -5.233 8.889 5.354) 11.622 4.814 ( -6.973 3.513 -10.226) 12.866 5.954 ( 0.022 -12.332 -0.680) 12.350 6.898 ( -4.598 9.443 -1.596) 10.623 7.342 ( -0.153 1.018 5.598) 5.692 8.765 ( -6.244 -2.997 -5.675) 8.954 10.043 ( -6.502 3.799 4.543) 8.795 11.171 ( 13.393 -2.798 -4.260) 14.330 11.329 ( 8.327 1.007 -1.079) 8.457 13.908 ( -6.123 2.266 0.612) 6.557 15.480 ( -1.406 1.541 -4.723) 5.163 16.016 ( 11.445 -5.408 7.675) 14.804 ======================= Grid point 296 (69/192) ======================= q-point: (-0.47 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.246 ( -12.513 3.334 12.764) 18.183 2.822 ( -11.495 1.806 -12.416) 17.017 3.729 ( -0.395 -2.457 -5.911) 6.413 4.511 ( -14.093 -9.078 -13.233) 21.357 4.975 ( 1.502 15.814 8.501) 18.017 5.759 ( -10.036 -9.062 0.093) 13.522 6.962 ( 0.133 8.003 -6.523) 10.326 7.373 ( 2.575 4.390 0.202) 5.093 8.550 ( -13.594 -4.799 -7.079) 16.060 10.004 ( 0.461 0.488 7.364) 7.395 11.417 ( 15.332 0.998 -2.453) 15.559 11.527 ( 13.291 0.078 -0.790) 13.315 13.798 ( -7.345 0.160 1.304) 7.462 15.505 ( 0.365 4.488 -2.352) 5.080 16.166 ( 12.617 -6.612 4.721) 15.007 ======================= Grid point 307 (70/192) ======================= q-point: ( 0.27 0.27 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.454 ( 6.049 5.244 15.344) 17.307 3.022 ( 7.171 6.866 -10.457) 14.419 3.642 ( -6.058 -4.314 -9.487) 12.054 4.674 ( 0.148 16.692 -8.393) 18.684 5.086 ( 7.711 -5.549 5.716) 11.087 5.801 ( -0.571 1.038 -3.336) 3.540 7.077 ( 8.638 -1.029 -1.923) 8.909 7.314 ( -5.538 -0.593 6.815) 8.801 8.712 ( 3.050 8.224 -2.572) 9.141 10.096 ( 5.265 7.552 0.288) 9.210 11.131 ( -9.073 -14.584 -4.152) 17.671 11.334 ( -4.792 -6.969 -0.788) 8.494 13.928 ( 3.343 6.322 0.744) 7.190 15.547 ( 4.060 -2.475 -1.311) 4.932 15.904 ( -9.635 -6.318 4.592) 12.403 ======================= Grid point 308 (71/192) ======================= q-point: ( 0.33 0.27 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.549 ( 0.404 2.807 15.783) 16.036 3.201 ( 4.922 4.928 -9.344) 11.654 3.480 ( -3.756 -6.520 -9.624) 12.217 4.835 ( -0.251 15.177 -3.130) 15.499 5.101 ( -2.200 -2.290 0.529) 3.220 5.791 ( 3.948 -7.240 -5.246) 9.773 7.156 ( -4.393 2.438 4.111) 6.492 7.252 ( 2.512 0.493 6.125) 6.638 8.811 ( 1.775 2.819 -0.824) 3.432 10.272 ( 0.606 12.656 -1.771) 12.794 10.867 ( -1.684 -15.252 -5.775) 16.395 11.230 ( -1.464 -2.724 -0.710) 3.173 14.019 ( 0.360 4.668 0.277) 4.690 15.576 ( -0.557 -0.070 -1.645) 1.738 15.745 ( 0.090 -5.925 5.728) 8.241 ======================= Grid point 309 (72/192) ======================= q-point: (-0.60 0.27 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.536 ( -4.247 1.943 15.457) 16.147 3.171 ( -8.815 0.435 -10.583) 13.780 3.513 ( 9.907 -2.392 -8.399) 13.207 4.938 ( -6.554 1.119 -1.592) 6.837 4.987 ( -4.308 7.828 -1.525) 9.064 5.800 ( 5.041 -7.300 -4.772) 10.074 7.087 ( -6.603 6.721 3.004) 9.889 7.305 ( 2.885 -2.418 6.642) 7.635 8.819 ( -2.373 -0.677 -0.861) 2.613 10.261 ( -12.031 6.323 -1.663) 13.692 10.876 ( 14.629 -6.571 -5.602) 16.987 11.233 ( 3.444 -0.294 -0.674) 3.521 14.021 ( -4.018 1.905 0.335) 4.459 15.537 ( -3.072 2.265 -1.560) 4.123 15.786 ( 8.704 -4.977 5.702) 11.535 ======================= Grid point 323 (73/192) ======================= q-point: ( 0.33 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 308 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.581 ( -0.000 -0.000 17.214) 17.214 3.330 ( -3.609 -7.219 -9.450) 12.427 3.330 ( 3.609 7.219 -9.450) 12.427 5.040 ( -1.788 -3.576 -0.627) 4.047 5.040 ( 1.788 3.576 -0.627) 4.047 5.704 ( -0.000 -0.000 -7.607) 7.607 7.222 ( -1.803 -3.606 5.531) 6.844 7.222 ( 1.803 3.606 5.531) 6.844 8.837 ( -0.000 -0.000 0.826) 0.826 10.557 ( -6.964 -13.929 -4.772) 16.288 10.557 ( 6.964 13.929 -4.772) 16.287 11.202 ( -0.000 -0.000 -0.674) 0.674 14.068 ( -0.000 -0.000 0.164) 0.164 15.630 ( -2.425 -4.850 2.376) 5.920 15.630 ( 2.425 4.850 2.376) 5.920 ======================= Grid point 482 (74/192) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( 0.000 0.000 26.318) 26.318 1.249 ( 0.000 0.000 26.318) 26.318 1.861 ( 0.000 0.000 42.330) 42.330 3.057 ( 0.000 0.000 -6.982) 6.982 3.057 ( 0.000 -0.000 -6.982) 6.982 5.524 ( -0.000 0.000 -23.177) 23.177 6.084 ( 0.000 0.000 0.739) 0.739 6.084 ( -0.000 -0.000 0.739) 0.739 12.277 ( 0.000 0.000 0.673) 0.673 12.431 ( 0.000 0.000 -4.798) 4.798 12.431 ( 0.000 0.000 -4.798) 4.798 12.714 ( 0.000 0.000 2.587) 2.587 13.754 ( 0.000 0.000 3.251) 3.251 13.754 ( 0.000 -0.000 3.251) 3.251 15.603 ( -0.000 0.000 0.696) 0.696 ======================= Grid point 483 (75/192) ======================= q-point: ( 0.07 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( 0.823 0.475 24.675) 24.694 1.490 ( 11.116 6.418 23.182) 26.498 2.118 ( 16.856 9.732 32.093) 37.533 3.004 ( -1.906 -1.100 -7.540) 7.854 3.308 ( 19.229 11.102 -4.069) 22.574 5.516 ( -0.451 -0.261 -21.525) 21.532 6.115 ( 3.419 1.974 0.465) 3.975 6.210 ( 9.247 5.339 -4.672) 11.655 10.506 ( -71.965 -41.549 8.002) 83.483 12.412 ( -2.359 -1.362 -4.945) 5.645 12.611 ( -9.476 -5.471 4.405) 11.795 13.317 ( -10.714 -6.186 9.900) 15.845 13.728 ( -1.584 -0.914 3.422) 3.880 14.129 ( 46.330 26.748 -8.775) 54.212 15.857 ( 16.075 9.281 -11.399) 21.782 ======================= Grid point 484 (76/192) ======================= q-point: ( 0.13 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.344 ( 20.410 11.784 6.705) 24.502 1.746 ( 10.987 6.343 18.787) 22.669 2.546 ( 19.605 11.319 19.191) 29.678 2.988 ( 0.893 0.515 -6.984) 7.059 3.857 ( 26.315 15.193 -0.191) 30.387 5.510 ( 0.116 0.067 -16.876) 16.877 6.237 ( 6.959 4.018 -0.085) 8.037 6.473 ( 13.244 7.647 -13.826) 20.617 9.159 ( -45.709 -26.390 -2.827) 52.855 12.248 ( -22.114 -12.767 12.306) 28.345 12.317 ( -6.032 -3.482 -5.063) 8.611 12.944 ( -16.294 -9.407 9.653) 21.147 13.689 ( -1.631 -0.942 3.606) 4.068 15.001 ( 28.153 16.254 0.437) 32.511 16.147 ( 7.515 4.339 -18.892) 20.789 ======================= Grid point 485 (77/192) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.852 ( 21.722 12.541 -3.196) 25.286 1.989 ( 9.942 5.740 13.748) 17.910 2.985 ( 17.627 10.177 9.022) 22.264 3.059 ( 5.355 3.091 -5.701) 8.410 4.443 ( 23.388 13.503 -0.670) 27.014 5.543 ( 3.539 2.043 -7.669) 8.690 6.425 ( 9.174 5.296 -0.370) 10.599 6.807 ( 15.305 8.836 -21.779) 28.047 8.349 ( -25.597 -14.779 -15.294) 33.280 11.645 ( -28.806 -16.631 20.286) 38.960 12.135 ( -9.639 -5.565 -4.781) 12.113 12.594 ( -14.793 -8.541 4.787) 17.740 13.660 ( -0.806 -0.465 3.425) 3.549 15.494 ( 16.163 9.332 6.431) 19.740 16.198 ( -2.512 -1.451 -16.255) 16.512 ======================= Grid point 486 (78/192) ======================= q-point: ( 0.27 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.199 ( 8.194 4.731 8.901) 12.991 2.295 ( 16.301 9.411 -8.237) 20.546 3.227 ( 8.894 5.135 -4.440) 11.189 3.319 ( 11.074 6.394 3.404) 13.233 4.871 ( 12.379 7.147 -9.840) 17.354 5.730 ( 13.921 8.037 6.440) 17.316 6.646 ( 9.764 5.637 -0.103) 11.275 7.128 ( 10.565 6.100 -25.580) 28.340 7.970 ( -6.874 -3.969 -18.770) 20.380 10.982 ( -27.622 -15.947 22.455) 39.007 11.884 ( -11.858 -6.846 -3.805) 14.212 12.242 ( -15.905 -9.183 2.032) 18.477 13.654 ( 0.266 0.154 2.602) 2.620 15.782 ( 8.749 5.051 5.748) 11.623 16.072 ( -6.955 -4.016 -9.719) 12.608 ======================= Grid point 487 (79/192) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.359 ( 5.572 3.217 5.010) 8.154 2.593 ( 9.453 5.458 -14.078) 17.814 3.447 ( 9.728 5.616 -3.660) 11.814 3.508 ( 6.202 3.581 2.047) 7.448 5.012 ( 1.093 0.631 -13.442) 13.501 6.156 ( 20.892 12.062 11.678) 26.801 6.862 ( 8.749 5.051 0.508) 10.115 7.212 ( -2.728 -1.575 -19.087) 19.345 8.030 ( 9.513 5.493 -17.334) 20.522 10.434 ( -18.584 -10.730 18.900) 28.596 11.608 ( -11.707 -6.759 -2.139) 13.686 11.864 ( -16.759 -9.676 -0.169) 19.353 13.670 ( 1.030 0.595 1.219) 1.703 15.773 ( -8.921 -5.151 -11.966) 15.789 16.053 ( 5.711 3.298 10.785) 12.641 ======================= Grid point 488 (80/192) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.448 ( 2.014 1.163 2.316) 3.282 2.725 ( 2.071 1.196 -18.872) 19.023 3.649 ( 6.829 3.943 1.195) 7.975 3.653 ( 7.777 4.490 -3.228) 9.543 4.970 ( -4.112 -2.374 -11.594) 12.529 6.590 ( 15.034 8.680 10.015) 20.042 7.038 ( 6.251 3.609 0.984) 7.284 7.067 ( -8.904 -5.141 -5.504) 11.662 8.261 ( 8.792 5.076 -13.400) 16.812 10.178 ( -3.458 -1.996 12.087) 12.730 11.367 ( -8.766 -5.061 -0.196) 10.124 11.492 ( -14.850 -8.574 -3.493) 17.500 13.696 ( 1.162 0.671 -0.265) 1.367 15.550 ( -9.255 -5.343 -11.330) 15.575 16.194 ( 5.967 3.445 11.020) 12.996 ======================= Grid point 489 (81/192) ======================= q-point: ( 0.47 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.446 ( -2.201 -1.271 0.844) 2.678 2.700 ( -3.780 -2.182 -18.379) 18.890 3.790 ( 3.876 2.238 -2.935) 5.352 3.833 ( 8.901 5.139 -4.485) 11.214 4.843 ( -6.480 -3.741 -8.388) 11.240 6.730 ( -6.463 -3.731 5.587) 9.322 6.905 ( -1.070 -0.618 7.787) 7.884 7.139 ( 2.374 1.371 1.126) 2.963 8.404 ( 3.349 1.933 -12.082) 12.686 10.222 ( 5.133 2.963 12.022) 13.404 11.225 ( -3.171 -1.830 1.178) 3.846 11.229 ( -6.716 -3.877 -9.088) 11.947 13.717 ( 0.570 0.329 -1.223) 1.389 15.375 ( -5.628 -3.249 -9.633) 11.620 16.327 ( 5.720 3.302 9.372) 11.465 ======================= Grid point 490 (82/192) ======================= q-point: (-0.47 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.345 ( -6.562 -3.788 0.610) 7.601 2.571 ( -7.158 -4.133 -14.535) 16.721 3.825 ( -0.790 -0.456 -2.719) 2.868 4.029 ( 7.007 4.046 -16.547) 18.420 4.700 ( -4.891 -2.824 -0.991) 5.734 6.518 ( -8.395 -4.847 6.736) 11.804 6.836 ( -7.371 -4.256 7.763) 11.520 7.141 ( -2.296 -1.326 1.115) 2.876 8.400 ( -4.148 -2.395 -15.051) 15.795 10.335 ( 4.429 2.557 17.688) 18.413 11.228 ( 6.507 3.757 -12.431) 14.525 11.231 ( 3.762 2.172 1.176) 4.501 13.719 ( -0.432 -0.250 -1.222) 1.320 15.296 ( -1.315 -0.759 -7.465) 7.617 16.463 ( 6.115 3.531 7.122) 10.029 ======================= Grid point 491 (83/192) ======================= q-point: (-0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.148 ( -10.435 -6.025 1.647) 12.161 2.381 ( -9.180 -5.300 -9.906) 14.508 3.757 ( -4.954 -2.860 -2.538) 6.258 4.084 ( -3.161 -1.825 -30.209) 30.429 4.675 ( 3.041 1.756 9.131) 9.783 6.371 ( -7.323 -4.228 5.697) 10.196 6.598 ( -8.997 -5.194 2.114) 10.602 7.039 ( -6.310 -3.643 0.961) 7.349 8.201 ( -13.004 -7.508 -18.988) 24.208 10.469 ( 8.269 4.774 20.267) 22.404 11.388 ( 9.453 5.458 -0.194) 10.917 11.473 ( 13.510 7.800 -8.862) 17.942 13.700 ( -1.155 -0.667 -0.264) 1.359 15.303 ( 1.501 0.867 -4.690) 5.000 16.606 ( 6.197 3.578 4.089) 8.241 ======================= Grid point 492 (84/192) ======================= q-point: (-0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.874 ( -13.118 -7.574 4.057) 15.682 2.151 ( -10.834 -6.255 -4.311) 13.232 3.610 ( -7.478 -4.318 -2.335) 8.945 3.918 ( -10.125 -5.846 -31.173) 33.293 4.767 ( 2.589 1.495 10.065) 10.499 5.993 ( -21.691 -12.524 9.041) 26.629 6.680 ( 14.056 8.115 -13.486) 21.103 6.864 ( -8.546 -4.934 0.498) 9.881 7.824 ( -18.967 -10.951 -20.903) 30.276 10.737 ( 15.102 8.719 22.418) 28.402 11.641 ( 11.888 6.864 -2.137) 13.893 11.810 ( 15.227 8.791 -4.406) 18.127 13.673 ( -0.954 -0.551 1.229) 1.650 15.342 ( 1.352 0.781 -1.670) 2.286 16.735 ( 4.607 2.660 -0.131) 5.321 ======================= Grid point 493 (85/192) ======================= q-point: (-0.27 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.560 ( -13.754 -7.941 8.146) 17.849 1.884 ( -12.295 -7.099 3.394) 14.597 3.431 ( -7.644 -4.414 -2.235) 9.106 3.644 ( -13.521 -7.806 -29.171) 33.086 4.670 ( -13.990 -8.077 17.239) 23.625 5.556 ( -12.554 -7.248 -0.272) 14.499 6.659 ( -9.082 -5.244 -0.085) 10.487 7.151 ( 20.872 12.050 -28.756) 37.520 7.389 ( -12.806 -7.393 -12.148) 19.137 11.157 ( 21.179 12.228 23.871) 34.174 11.910 ( 11.022 6.364 -3.801) 13.283 12.161 ( 15.143 8.743 -0.719) 17.500 13.663 ( 0.188 0.109 2.610) 2.619 15.336 ( -2.579 -1.489 0.822) 3.089 16.799 ( 0.536 0.310 -5.861) 5.894 ======================= Grid point 494 (86/192) ======================= q-point: (-0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.266 ( -11.112 -6.416 14.381) 19.273 1.597 ( -12.100 -6.986 13.631) 19.520 3.274 ( -5.755 -3.323 -2.608) 7.139 3.298 ( -16.638 -9.606 -24.789) 31.362 4.139 ( -28.604 -16.515 25.601) 41.789 5.439 ( -0.136 -0.079 -12.000) 12.001 6.455 ( -8.468 -4.889 -0.339) 9.784 6.887 ( -18.373 -10.608 -21.881) 30.478 7.990 ( 39.699 22.920 -13.057) 47.663 11.698 ( 25.244 14.574 21.901) 36.459 12.134 ( 8.325 4.807 -4.704) 10.703 12.505 ( 14.972 8.644 3.466) 17.633 13.683 ( 1.421 0.821 3.353) 3.733 15.192 ( -10.665 -6.157 1.803) 12.446 16.735 ( -6.734 -3.888 -13.155) 15.281 ======================= Grid point 495 (87/192) ======================= q-point: (-0.13 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( -4.247 -2.452 21.953) 22.494 1.361 ( -7.504 -4.333 24.982) 26.442 2.853 ( -23.041 -13.303 -6.361) 27.355 3.170 ( -3.386 -1.955 -3.765) 5.428 3.511 ( -22.975 -13.264 17.056) 31.539 5.469 ( 1.895 1.094 -17.817) 17.951 6.276 ( -6.940 -4.007 -0.065) 8.014 6.495 ( -15.384 -8.882 -14.660) 23.032 9.048 ( 53.081 30.646 -2.137) 61.330 12.262 ( 21.653 12.501 12.964) 28.164 12.292 ( 5.453 3.148 -4.897) 7.977 12.878 ( 18.568 10.721 10.418) 23.838 13.721 ( 1.692 0.977 3.439) 3.955 14.808 ( -23.746 -13.710 -0.586) 27.425 16.457 ( -17.960 -10.369 -19.581) 28.522 ======================= Grid point 496 (88/192) ======================= q-point: (-0.07 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( 4.196 2.423 26.663) 27.100 1.285 ( 0.756 0.437 30.779) 30.791 2.249 ( -26.897 -15.529 24.692) 39.677 3.109 ( -2.241 -1.294 -5.482) 6.062 3.147 ( -9.357 -5.402 -2.529) 11.097 5.508 ( 1.338 0.773 -21.440) 21.496 6.144 ( -4.354 -2.514 0.467) 5.049 6.196 ( -9.886 -5.708 -5.287) 12.580 10.497 ( 73.850 42.637 8.067) 85.655 12.389 ( 3.015 1.741 -4.809) 5.937 12.615 ( 9.085 5.245 4.196) 11.299 13.339 ( 15.267 8.814 11.786) 21.206 13.751 ( 0.806 0.466 3.284) 3.414 14.030 ( -43.551 -25.144 -8.600) 51.018 15.937 ( -24.216 -13.981 -13.224) 30.932 ======================= Grid point 498 (89/192) ======================= q-point: ( 0.07 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.155 ( 12.584 8.128 14.838) 21.085 1.490 ( 17.714 -0.276 26.799) 32.126 2.566 ( 2.171 27.273 11.854) 29.817 3.064 ( -3.998 6.713 -5.303) 9.443 3.552 ( 23.737 14.665 4.018) 28.190 5.491 ( 0.175 -2.203 -18.730) 18.860 6.228 ( 2.814 8.124 -0.010) 8.598 6.393 ( 7.099 13.132 -12.006) 19.157 9.425 ( -29.138 -56.636 1.362) 63.706 12.321 ( -4.638 -9.603 -1.381) 10.753 12.400 ( -8.115 -13.892 6.066) 17.194 13.024 ( -9.140 -20.087 11.751) 25.002 13.701 ( -2.357 -1.294 3.345) 4.292 14.734 ( 23.996 27.290 -2.200) 36.406 16.219 ( 0.123 21.479 -19.119) 28.756 ======================= Grid point 499 (90/192) ======================= q-point: ( 0.13 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.591 ( 21.964 12.202 -0.584) 25.132 1.812 ( 16.778 3.366 21.565) 27.530 2.871 ( 7.237 17.091 0.504) 18.567 3.115 ( -0.333 11.532 -2.505) 11.806 4.157 ( 26.193 16.564 6.270) 31.619 5.478 ( 1.887 -3.140 -13.083) 13.586 6.396 ( 5.338 10.850 -0.338) 12.097 6.685 ( 11.013 13.765 -19.700) 26.436 8.527 ( -21.681 -34.159 -11.351) 42.020 11.872 ( -20.512 -23.653 17.975) 36.101 12.226 ( -6.697 -5.966 -4.443) 10.009 12.690 ( -9.778 -14.950 6.179) 18.902 13.660 ( -0.767 -1.423 3.528) 3.881 15.293 ( 18.427 12.056 3.797) 22.345 16.320 ( -6.488 10.217 -16.896) 20.784 ======================= Grid point 500 (91/192) ======================= q-point: ( 0.20 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.054 ( 17.505 7.712 -3.972) 19.537 2.125 ( 13.522 8.826 12.960) 20.705 3.129 ( 7.854 8.201 -7.621) 13.676 3.287 ( 4.859 13.603 1.640) 14.537 4.722 ( 18.457 15.597 -0.443) 24.169 5.529 ( 9.682 -3.108 -1.870) 10.339 6.611 ( 5.941 11.845 -0.339) 13.255 7.023 ( 11.360 12.549 -25.602) 30.692 8.003 ( -8.394 -18.031 -17.605) 26.561 11.243 ( -24.203 -22.498 22.375) 39.907 12.013 ( -10.366 -6.779 -4.292) 13.109 12.366 ( -11.617 -13.775 2.659) 18.215 13.649 ( 0.394 -0.202 3.198) 3.229 15.638 ( 12.652 4.512 6.029) 14.723 16.225 ( -11.098 2.985 -11.946) 16.577 ======================= Grid point 501 (92/192) ======================= q-point: ( 0.27 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.317 ( 6.887 7.024 4.922) 11.000 2.462 ( 13.133 7.960 -5.543) 16.327 3.316 ( 7.277 3.128 -6.923) 10.519 3.508 ( 5.325 12.445 0.501) 13.545 5.019 ( 2.495 7.527 -11.527) 13.991 5.820 ( 23.971 1.718 10.274) 26.136 6.823 ( 5.674 10.283 -0.294) 11.749 7.231 ( 1.432 3.442 -24.011) 24.299 7.917 ( 8.090 0.969 -16.728) 18.607 10.641 ( -20.931 -17.239 21.108) 34.364 11.747 ( -11.955 -6.898 -3.126) 14.152 12.010 ( -13.630 -13.772 0.545) 19.384 13.667 ( 0.858 1.496 2.197) 2.793 15.808 ( 3.182 -2.428 -1.428) 4.249 16.061 ( -6.678 2.107 -0.398) 7.014 ======================= Grid point 502 (93/192) ======================= q-point: ( 0.33 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.457 ( 1.952 5.988 3.043) 6.995 2.700 ( 5.669 6.256 -13.286) 15.741 3.446 ( 8.034 -2.256 -3.314) 8.979 3.721 ( 3.997 14.066 -1.172) 14.669 5.034 ( -4.149 1.395 -11.695) 12.487 6.267 ( 23.837 -0.696 9.237) 25.573 7.010 ( 5.212 7.808 -0.373) 9.395 7.188 ( -6.600 0.293 -10.319) 12.253 8.165 ( 10.772 8.599 -14.281) 19.848 10.239 ( -9.459 -8.228 14.739) 19.350 11.484 ( -10.697 -5.701 -1.373) 12.199 11.632 ( -13.911 -13.301 -1.881) 19.338 13.703 ( 0.576 2.933 0.777) 3.088 15.668 ( -9.873 -5.092 -10.754) 15.461 16.108 ( 5.844 1.507 10.654) 12.244 ======================= Grid point 503 (94/192) ======================= q-point: ( 0.40 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.505 ( -2.231 4.061 1.949) 5.027 2.770 ( -3.150 3.783 -17.463) 18.144 3.574 ( 10.474 -4.069 -1.995) 11.412 3.917 ( 2.055 14.501 -3.040) 14.958 4.934 ( -7.021 -1.302 -9.656) 12.009 6.558 ( 14.865 -9.651 5.295) 18.497 6.996 ( -10.406 -1.521 1.379) 10.607 7.193 ( 1.793 9.529 3.498) 10.308 8.384 ( 4.628 7.313 -11.165) 14.126 10.159 ( 3.348 -0.001 9.849) 10.403 11.285 ( -7.138 -4.231 -0.138) 8.299 11.300 ( -8.948 -9.397 -5.710) 14.176 13.739 ( -0.395 3.658 -0.483) 3.711 15.461 ( -8.228 -3.476 -9.717) 13.198 16.228 ( 7.132 -0.217 10.041) 12.319 ======================= Grid point 504 (95/192) ======================= q-point: ( 0.47 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.461 ( -6.663 2.661 2.484) 7.592 2.687 ( -8.406 0.716 -16.219) 18.282 3.701 ( 8.499 -5.199 -4.846) 11.079 4.082 ( 0.564 13.923 -7.915) 16.025 4.785 ( -7.471 -2.073 -5.381) 9.438 6.571 ( -0.291 -11.481 5.529) 12.746 6.815 ( -6.024 -4.556 6.017) 9.657 7.270 ( -3.862 7.946 4.083) 9.733 8.461 ( -2.309 3.548 -12.574) 13.268 10.261 ( 5.598 0.741 14.104) 15.193 11.147 ( 2.144 -3.985 -10.748) 11.661 11.220 ( 0.076 1.090 0.076) 1.096 13.756 ( -1.809 3.461 -0.991) 4.030 15.332 ( -3.987 -0.992 -7.920) 8.922 16.351 ( 7.949 -0.973 8.229) 11.483 ======================= Grid point 506 (96/192) ======================= q-point: (-0.47 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.328 ( -11.565 2.147 4.011) 12.428 2.517 ( -10.406 -1.340 -12.795) 16.547 3.737 ( 1.968 -6.057 -6.792) 9.312 4.177 ( -4.286 7.750 -20.635) 22.455 4.688 ( -1.710 2.350 4.905) 5.701 6.407 ( -5.150 -10.045 6.686) 13.120 6.656 ( -6.182 -6.014 2.578) 9.002 7.215 ( -9.850 5.701 3.315) 11.854 8.360 ( -10.683 -1.699 -16.521) 19.747 10.354 ( 6.699 -0.701 18.233) 19.437 11.271 ( 10.425 2.299 -5.226) 11.886 11.327 ( 9.261 5.323 -5.383) 11.961 13.744 ( -2.969 2.434 -0.502) 3.872 15.301 ( -0.115 1.392 -5.518) 5.692 16.485 ( 8.788 -1.427 5.695) 10.569 ======================= Grid point 507 (97/192) ======================= q-point: (-0.40 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.111 ( -15.915 2.444 5.313) 16.956 2.310 ( -11.779 -1.626 -7.595) 14.110 3.658 ( -3.574 -6.093 -7.453) 10.269 4.062 ( -11.207 -1.507 -25.725) 28.100 4.773 ( 2.684 8.256 8.749) 12.325 6.122 ( -12.435 -18.966 7.795) 23.981 6.600 ( 2.641 5.592 -6.764) 9.165 7.065 ( -12.751 4.701 1.082) 13.633 8.065 ( -18.415 -6.008 -19.690) 27.621 10.528 ( 13.959 1.017 20.530) 24.847 11.502 ( 11.783 5.650 -1.517) 13.155 11.617 ( 15.623 6.416 -6.184) 17.986 13.708 ( -2.992 1.093 0.761) 3.275 15.339 ( 1.321 2.999 -2.649) 4.214 16.618 ( 8.562 -2.547 2.179) 9.194 ======================= Grid point 508 (98/192) ======================= q-point: (-0.33 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.842 ( -18.748 4.468 7.294) 20.607 2.077 ( -13.895 -0.789 -0.806) 13.941 3.510 ( -6.439 -5.429 -7.631) 11.365 3.804 ( -13.691 -5.970 -23.933) 28.211 4.840 ( -6.657 5.945 11.311) 14.409 5.674 ( -14.622 -17.229 4.558) 23.053 6.766 ( -0.547 0.911 -4.304) 4.434 6.981 ( 5.174 13.749 -15.224) 21.156 7.641 ( -21.712 -6.919 -18.863) 29.582 10.859 ( 21.648 3.371 22.885) 31.681 11.773 ( 12.214 6.124 -2.918) 13.971 11.961 ( 16.557 6.190 -2.635) 17.871 13.672 ( -1.581 0.036 2.210) 2.717 15.382 ( -0.988 3.543 0.128) 3.680 16.713 ( 6.276 -4.949 -2.627) 8.413 ======================= Grid point 509 (99/192) ======================= q-point: (-0.27 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.571 ( -19.677 8.523 9.505) 23.456 1.819 ( -15.812 1.090 8.416) 17.945 3.337 ( -7.479 -6.056 -9.297) 13.380 3.486 ( -14.721 -7.325 -18.736) 24.928 4.542 ( -28.081 -3.596 21.254) 35.401 5.428 ( -1.023 -4.555 -7.828) 9.114 6.608 ( -11.592 -0.241 -0.480) 11.604 7.124 ( -17.940 -7.287 -28.082) 34.111 7.578 ( 27.580 17.271 -12.533) 34.872 11.331 ( 27.721 5.115 23.352) 36.605 12.026 ( 10.276 4.870 -4.128) 12.098 12.304 ( 16.447 5.509 0.932) 17.370 13.660 ( 0.576 -0.647 3.202) 3.317 15.347 ( -7.723 3.095 2.041) 8.567 16.717 ( 1.326 -8.459 -8.895) 12.346 ======================= Grid point 510 (100/192) ======================= q-point: (-0.20 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( -18.356 11.351 9.523) 23.589 1.582 ( -14.524 6.297 21.198) 26.457 3.048 ( -15.925 -12.838 -12.829) 24.146 3.231 ( -8.314 -4.088 -4.622) 10.354 3.969 ( -32.389 1.345 19.616) 37.890 5.440 ( 2.467 0.623 -14.591) 14.811 6.408 ( -10.872 -0.559 -0.436) 10.895 6.720 ( -18.771 -5.725 -19.657) 27.777 8.391 ( 45.324 14.991 -10.545) 48.889 11.888 ( 29.718 4.295 18.708) 35.377 12.220 ( 7.726 3.198 -4.256) 9.382 12.644 ( 17.363 5.050 5.754) 18.976 13.676 ( 2.159 -1.302 3.475) 4.293 15.152 ( -18.926 2.922 2.052) 19.260 16.568 ( -7.391 -12.054 -16.033) 21.377 ======================= Grid point 515 (101/192) ======================= q-point: ( 0.13 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.812 ( 20.728 10.071 -0.737) 23.057 1.935 ( 16.688 8.870 18.439) 26.403 3.182 ( -0.651 13.631 -15.170) 20.405 3.371 ( 2.215 13.723 -3.276) 14.282 4.566 ( 20.617 23.945 14.526) 34.777 5.402 ( 0.444 -3.911 -9.521) 10.302 6.620 ( 6.860 10.829 -0.601) 12.833 7.015 ( 7.127 18.254 -25.876) 32.459 7.875 ( -4.045 -29.435 -15.410) 33.470 11.361 ( -17.608 -26.194 22.473) 38.745 12.077 ( -5.515 -8.982 -4.261) 11.369 12.377 ( -7.333 -16.165 2.239) 17.891 13.645 ( -0.388 0.117 3.487) 3.511 15.462 ( 12.116 4.838 3.805) 13.590 16.485 ( -12.543 5.720 -10.961) 17.612 ======================= Grid point 516 (102/192) ======================= q-point: ( 0.20 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.205 ( 14.048 7.716 -4.595) 16.673 2.309 ( 15.571 9.302 15.061) 23.576 3.290 ( 1.052 6.907 -15.946) 17.410 3.572 ( 3.717 15.739 -2.381) 16.347 5.073 ( 7.557 18.671 -0.725) 20.156 5.443 ( 14.801 -5.040 3.750) 16.079 6.828 ( 5.457 8.378 -1.303) 10.083 7.241 ( 2.628 5.691 -28.278) 28.965 7.756 ( 10.005 -1.650 -13.043) 16.521 10.797 ( -19.085 -21.111 22.075) 36.017 11.858 ( -9.137 -8.961 -3.692) 13.320 12.065 ( -10.247 -15.955 0.175) 18.963 13.665 ( 1.273 2.011 3.069) 3.884 15.663 ( 9.243 -1.852 3.366) 10.010 16.283 ( -14.259 2.252 -5.679) 15.513 ======================= Grid point 517 (103/192) ======================= q-point: ( 0.27 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.451 ( 6.713 6.178 -3.239) 9.681 2.640 ( 11.235 9.709 7.158) 16.484 3.351 ( 1.615 0.899 -13.654) 13.778 3.802 ( 4.074 16.538 -2.903) 17.278 5.151 ( -5.829 5.188 -9.086) 11.977 5.822 ( 25.067 -1.420 8.350) 26.459 6.979 ( 5.773 4.315 -3.273) 7.916 7.278 ( -1.575 2.889 -13.581) 13.974 8.056 ( 13.595 12.189 -13.269) 22.572 10.334 ( -13.404 -12.768 16.922) 25.081 11.602 ( -10.088 -7.967 -2.561) 13.107 11.710 ( -12.250 -15.758 -1.487) 20.014 13.721 ( 1.512 4.048 2.053) 4.784 15.718 ( 0.203 -5.808 -3.198) 6.633 16.103 ( -6.143 1.110 3.586) 7.199 ======================= Grid point 518 (104/192) ======================= q-point: ( 0.33 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.571 ( 0.819 5.493 -0.759) 5.605 2.858 ( 2.022 8.983 -4.036) 10.053 3.389 ( 5.418 -3.298 -7.278) 9.654 4.031 ( 2.849 16.820 -3.885) 17.497 5.062 ( -7.832 1.301 -8.413) 11.568 6.154 ( 19.134 -9.756 3.186) 21.713 7.109 ( 1.239 2.967 -2.559) 4.109 7.260 ( -2.632 5.794 2.707) 6.916 8.373 ( 7.991 11.795 -9.860) 17.326 10.124 ( -1.508 -2.995 9.094) 9.693 11.344 ( -10.446 -15.026 -4.347) 18.809 11.379 ( -8.602 -5.234 -0.890) 10.109 13.788 ( 0.414 5.532 0.786) 5.603 15.577 ( -8.296 -3.887 -7.642) 11.931 16.102 ( 4.770 -2.245 9.209) 10.611 ======================= Grid point 519 (105/192) ======================= q-point: ( 0.40 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.597 ( -3.875 5.321 2.439) 7.020 2.868 ( -8.347 5.213 -11.564) 15.185 3.490 ( 9.839 -4.351 -3.857) 11.429 4.229 ( 0.562 16.916 -5.699) 17.859 4.914 ( -9.187 -0.813 -7.163) 11.677 6.296 ( 12.235 -15.454 1.505) 19.768 7.001 ( -12.275 2.023 4.967) 13.395 7.357 ( 2.251 6.465 5.891) 9.032 8.543 ( -0.025 8.256 -8.995) 12.210 10.173 ( 5.272 1.367 8.232) 9.871 11.077 ( -2.967 -11.124 -8.896) 14.549 11.245 ( -2.939 -1.423 -0.140) 3.268 13.837 ( -1.618 5.846 -0.108) 6.067 15.416 ( -6.725 -0.852 -6.759) 9.573 16.182 ( 8.034 -4.341 8.680) 12.599 ======================= Grid point 520 (106/192) ======================= q-point: (-0.53 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.548 ( -8.305 6.012 7.186) 12.520 2.716 ( -12.207 1.843 -12.625) 17.658 3.596 ( 7.074 -5.359 -7.476) 11.604 4.365 ( -4.567 13.713 -12.676) 19.225 4.768 ( -5.344 1.017 -0.516) 5.464 6.275 ( 4.131 -17.170 2.634) 17.856 6.808 ( -12.066 3.487 5.271) 13.621 7.400 ( -4.127 4.952 5.680) 8.591 8.533 ( -8.120 3.401 -12.277) 15.107 10.248 ( 3.440 -1.962 13.451) 14.021 11.077 ( 10.684 -2.926 -11.031) 15.633 11.259 ( 4.023 2.384 -0.767) 4.739 13.842 ( -3.887 4.676 -0.141) 6.082 15.340 ( -2.658 2.000 -4.907) 5.928 16.288 ( 9.689 -5.248 6.799) 12.947 ======================= Grid point 521 (107/192) ======================= q-point: (-0.47 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.427 ( -13.777 7.467 11.765) 19.596 2.514 ( -12.069 1.065 -11.633) 16.797 3.611 ( 1.508 -6.436 -11.851) 13.570 4.274 ( -13.252 1.390 -18.284) 22.624 4.826 ( 2.962 11.535 5.626) 13.171 6.088 ( -5.351 -18.570 3.884) 19.712 6.692 ( -6.202 6.693 -0.814) 9.161 7.322 ( -9.848 4.676 3.290) 11.387 8.331 ( -16.267 -1.165 -16.175) 22.970 10.311 ( 8.724 -3.368 16.361) 18.845 11.315 ( 15.217 1.979 -5.479) 16.294 11.429 ( 11.482 4.434 -3.610) 12.827 13.798 ( -5.142 2.524 0.727) 5.774 15.358 ( 0.593 4.471 -2.611) 5.211 16.406 ( 10.333 -6.306 4.047) 12.764 ======================= Grid point 522 (108/192) ======================= q-point: (-0.40 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.230 ( -17.252 8.172 6.857) 20.284 2.327 ( -13.064 3.887 -0.702) 13.648 3.531 ( -2.891 -6.580 -14.974) 16.609 4.006 ( -15.323 -4.094 -15.492) 22.171 5.002 ( 0.339 14.395 6.237) 15.691 5.732 ( -13.374 -18.549 4.155) 23.242 6.745 ( 3.106 7.905 -8.365) 11.921 7.185 ( -10.702 6.469 -3.781) 13.064 7.972 ( -21.865 -2.883 -17.706) 28.282 10.511 ( 17.982 -2.547 19.773) 26.848 11.600 ( 14.075 3.891 -2.330) 14.787 11.720 ( 16.612 3.558 -4.177) 17.494 13.727 ( -4.476 0.590 2.032) 4.951 15.431 ( 0.965 6.367 -0.135) 6.441 16.505 ( 9.302 -8.510 0.252) 12.610 ======================= Grid point 523 (109/192) ======================= q-point: (-0.33 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.014 ( -18.371 10.759 4.379) 21.735 2.132 ( -15.536 6.574 8.014) 18.677 3.392 ( -5.759 -6.335 -16.439) 18.535 3.681 ( -15.835 -6.096 -10.648) 20.032 5.001 ( -20.865 9.330 14.607) 27.125 5.386 ( -2.698 -9.572 -4.722) 11.009 6.798 ( -7.206 2.039 -1.954) 7.740 7.210 ( 4.354 6.236 -27.864) 28.883 7.594 ( -15.568 3.864 -11.579) 19.783 10.874 ( 26.183 -1.671 22.607) 34.633 11.866 ( 12.610 2.576 -3.389) 13.309 12.049 ( 17.728 2.593 -1.176) 17.955 13.668 ( -2.288 -0.349 3.082) 3.854 15.492 ( -2.711 7.485 2.159) 8.249 16.544 ( 6.368 -11.597 -4.778) 14.067 ======================= Grid point 531 (110/192) ======================= q-point: ( 0.20 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.362 ( 11.002 8.253 -7.485) 15.659 2.486 ( 16.156 8.078 18.363) 25.758 3.405 ( -3.510 4.891 -19.186) 20.108 3.907 ( 3.704 17.352 -7.326) 19.196 5.280 ( 1.988 -5.646 -1.117) 6.090 5.474 ( 10.746 14.936 5.146) 19.106 6.889 ( 6.010 -1.865 -6.340) 8.933 7.284 ( 5.000 3.550 -11.600) 13.121 7.966 ( 12.916 17.427 -13.903) 25.765 10.436 ( -13.866 -14.568 18.521) 27.340 11.646 ( -6.845 -12.709 -2.583) 14.664 11.748 ( -9.561 -15.206 -2.705) 18.165 13.730 ( 2.334 4.432 2.631) 5.658 15.584 ( 6.575 -5.335 1.202) 8.552 16.298 ( -13.818 -0.930 -0.682) 13.866 ======================= Grid point 532 (111/192) ======================= q-point: ( 0.27 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.578 ( 5.374 7.040 -6.359) 10.903 2.812 ( 12.511 6.811 16.388) 21.713 3.367 ( -3.956 0.721 -18.329) 18.765 4.150 ( 3.768 17.991 -6.515) 19.502 5.208 ( -5.783 0.136 -3.515) 6.769 5.765 ( 14.638 -3.767 0.373) 15.120 7.028 ( 9.466 2.120 -2.150) 9.936 7.365 ( -1.536 4.917 -0.938) 5.236 8.342 ( 10.779 15.183 -10.115) 21.190 10.154 ( -6.363 -4.999 10.344) 13.133 11.359 ( -9.690 -16.741 -3.793) 19.711 11.462 ( -8.439 -8.530 -2.046) 12.172 13.825 ( 2.176 6.085 1.720) 6.687 15.603 ( 1.232 -5.227 -1.953) 5.714 16.089 ( -7.182 -2.554 4.490) 8.846 ======================= Grid point 533 (112/192) ======================= q-point: ( 0.33 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.693 ( -0.021 7.141 -1.303) 7.259 3.015 ( 1.189 5.973 6.054) 8.587 3.317 ( 2.466 -4.073 -11.823) 12.746 4.386 ( 2.262 18.621 -6.024) 19.701 5.080 ( -9.574 0.409 -5.286) 10.944 5.914 ( 13.362 -13.480 -2.336) 19.123 7.173 ( -0.632 3.723 2.082) 4.312 7.363 ( -0.074 4.128 6.916) 8.054 8.607 ( 4.125 11.004 -5.734) 13.076 10.122 ( 2.720 2.666 3.325) 5.056 11.032 ( -7.479 -15.983 -6.636) 18.853 11.284 ( -4.636 -4.319 -0.882) 6.397 13.913 ( 0.312 6.526 0.735) 6.575 15.527 ( -5.559 -0.767 -3.970) 6.874 16.018 ( 3.458 -6.034 7.623) 10.319 ======================= Grid point 534 (113/192) ======================= q-point: ( 0.40 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.727 ( -4.539 7.915 4.243) 10.063 2.945 ( -11.050 2.047 -4.918) 12.267 3.400 ( 9.515 -4.735 -5.674) 12.048 4.587 ( -1.573 18.522 -7.413) 20.012 4.896 ( -9.901 -0.968 -4.685) 10.996 5.971 ( 10.420 -16.604 -2.172) 19.723 7.074 ( -12.051 5.115 6.154) 14.466 7.447 ( 2.530 2.641 7.198) 8.074 8.693 ( -4.269 6.369 -6.146) 9.826 10.207 ( 1.259 1.839 5.447) 5.885 10.866 ( 5.754 -9.643 -10.590) 15.436 11.225 ( 0.880 -0.708 -0.638) 1.297 13.953 ( -2.703 5.319 0.267) 5.972 15.436 ( -5.384 2.982 -2.918) 6.811 16.061 ( 8.736 -7.579 6.950) 13.493 ======================= Grid point 536 (114/192) ======================= q-point: (-0.53 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.700 ( -8.294 8.839 8.225) 14.648 2.746 ( -12.867 1.158 -4.418) 13.653 3.486 ( 5.848 -5.842 -10.800) 13.600 4.541 ( -15.448 2.255 -13.578) 20.691 4.895 ( 3.014 12.710 2.141) 13.237 5.929 ( 3.410 -16.505 -1.637) 16.933 6.928 ( -11.416 7.825 4.202) 14.464 7.464 ( -2.870 1.362 5.693) 6.520 8.589 ( -12.540 2.192 -9.878) 16.113 10.193 ( 0.533 -3.259 8.931) 9.522 11.032 ( 17.045 -1.488 -8.798) 19.239 11.300 ( 7.106 1.471 -1.381) 7.387 13.922 ( -5.558 2.861 0.667) 6.286 15.415 ( -1.729 5.375 -1.525) 5.849 16.153 ( 10.408 -7.910 5.182) 14.062 ======================= Grid point 537 (115/192) ======================= q-point: (-0.47 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.540 ( -12.544 2.350 -8.359) 15.256 2.620 ( -12.123 10.257 16.739) 23.073 3.481 ( 1.049 -6.567 -16.642) 17.921 4.246 ( -16.817 -3.577 -11.378) 20.617 5.103 ( 4.094 14.016 2.431) 14.803 5.757 ( -6.497 -12.370 -0.439) 13.979 6.859 ( -5.994 9.161 -2.162) 11.159 7.388 ( -7.063 1.437 0.699) 7.242 8.320 ( -19.316 0.268 -13.260) 23.431 10.231 ( 9.260 -4.316 13.234) 16.719 11.347 ( 18.277 1.189 -4.432) 18.844 11.485 ( 12.503 0.910 -2.864) 12.859 13.831 ( -6.462 0.639 1.682) 6.708 15.478 ( 1.348 7.125 -0.266) 7.257 16.247 ( 9.847 -9.079 2.757) 13.674 ======================= Grid point 548 (116/192) ======================= q-point: ( 0.27 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.740 ( 4.002 9.241 -6.252) 11.853 2.902 ( 12.862 2.356 16.838) 21.319 3.365 ( -7.674 -1.423 -15.165) 17.056 4.507 ( 4.998 17.523 -8.491) 20.103 5.143 ( 3.894 -6.542 0.068) 7.614 5.703 ( -3.452 -2.231 -5.858) 7.156 7.091 ( 11.374 4.250 3.207) 12.559 7.445 ( -2.401 2.669 5.214) 6.330 8.618 ( 7.521 11.725 -6.273) 15.277 10.135 ( -0.838 2.785 3.793) 4.780 11.017 ( -9.846 -16.983 -6.507) 20.681 11.310 ( -4.377 -6.570 -1.404) 8.018 13.947 ( 2.887 5.650 1.028) 6.427 15.528 ( 4.006 -1.943 -0.395) 4.470 16.008 ( -8.868 -5.229 4.813) 11.364 ======================= Grid point 549 (117/192) ======================= q-point: ( 0.33 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.862 ( -0.770 9.748 0.553) 9.794 3.084 ( 2.096 0.967 11.511) 11.741 3.221 ( -0.409 -5.653 -13.787) 14.907 4.755 ( 3.240 17.686 -5.194) 18.715 5.071 ( -8.406 -1.465 -3.057) 9.064 5.646 ( 6.634 -12.784 -8.006) 16.479 7.259 ( -0.464 4.884 5.548) 7.406 7.412 ( 0.204 0.403 8.018) 8.031 8.789 ( 1.112 6.698 -1.392) 6.931 10.227 ( 2.822 7.823 -2.043) 8.564 10.716 ( -3.844 -15.440 -8.054) 17.834 11.212 ( -1.318 -2.700 -0.915) 3.141 14.027 ( 0.123 4.388 0.424) 4.411 15.558 ( -2.570 4.147 -0.099) 4.880 15.870 ( 1.937 -8.571 5.690) 10.469 ======================= Grid point 550 (118/192) ======================= q-point: (-0.60 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.910 ( -5.706 9.389 -0.367) 10.993 2.945 ( -9.828 -1.314 6.685) 11.958 3.299 ( 8.995 -5.378 -8.002) 13.186 4.832 ( -16.209 -0.860 -7.706) 17.968 4.974 ( 3.183 13.716 -0.950) 14.112 5.665 ( 9.153 -12.307 -7.526) 17.085 7.191 ( -9.890 6.133 6.337) 13.251 7.458 ( 2.731 -1.694 7.388) 8.057 8.785 ( -6.767 2.608 -2.280) 7.602 10.237 ( -6.952 0.759 -0.303) 7.000 10.717 ( 15.437 -4.474 -9.040) 18.441 11.215 ( 3.275 -0.361 -0.967) 3.434 14.029 ( -3.616 1.946 0.403) 4.126 15.528 ( -5.065 5.430 0.562) 7.447 15.902 ( 9.528 -7.275 5.042) 13.005 ======================= Grid point 564 (119/192) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 309 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.044 ( 0.000 -0.000 25.528) 25.528 3.088 ( -3.424 -6.849 -12.516) 14.673 3.088 ( 3.424 6.849 -12.516) 14.673 5.016 ( -2.060 -4.120 -1.630) 4.887 5.016 ( 2.060 4.120 -1.630) 4.887 5.477 ( -0.000 -0.000 -13.903) 13.903 7.365 ( -2.450 -4.900 7.385) 9.195 7.365 ( 2.450 4.900 7.385) 9.195 8.858 ( -0.000 -0.000 1.143) 1.143 10.432 ( -5.633 -11.267 -6.626) 14.233 10.432 ( 5.633 11.267 -6.626) 14.233 11.184 ( -0.000 -0.000 -0.928) 0.928 14.072 ( -0.000 -0.000 0.221) 0.221 15.691 ( -3.999 -7.999 3.209) 9.501 15.691 ( 3.999 7.999 3.209) 9.501 ======================= Grid point 723 (120/192) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.721 ( 0.000 -0.000 18.059) 18.059 1.721 ( 0.000 -0.000 18.059) 18.059 2.669 ( -0.000 -0.000 33.348) 33.348 2.894 ( 0.000 0.000 -7.893) 7.893 2.894 ( -0.000 -0.000 -7.893) 7.893 5.004 ( 0.000 -0.000 -24.459) 24.459 6.098 ( 0.000 -0.000 0.527) 0.527 6.098 ( 0.000 0.000 0.527) 0.527 12.282 ( 0.000 0.000 -0.074) 0.074 12.344 ( 0.000 -0.000 -3.156) 3.156 12.344 ( 0.000 -0.000 -3.156) 3.156 12.769 ( -0.000 0.000 2.260) 2.260 13.812 ( 0.000 0.000 2.047) 2.047 13.812 ( 0.000 0.000 2.047) 2.047 15.615 ( -0.000 -0.000 0.475) 0.475 ======================= Grid point 724 (121/192) ======================= q-point: ( 0.07 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.590 ( -3.147 -1.817 24.180) 24.452 1.875 ( 6.521 3.765 12.178) 14.318 2.623 ( 1.930 1.115 11.262) 11.480 2.850 ( -0.771 -0.445 -5.982) 6.048 3.297 ( 24.842 14.343 6.602) 29.435 5.034 ( 2.691 1.554 -22.594) 22.807 6.128 ( 3.150 1.818 0.710) 3.706 6.154 ( 4.148 2.395 -1.438) 5.000 10.587 ( -72.818 -42.041 1.365) 84.094 12.320 ( -2.579 -1.489 -3.513) 4.606 12.695 ( -6.138 -3.544 3.070) 7.724 13.487 ( -4.968 -2.868 7.026) 9.070 13.791 ( -1.307 -0.754 2.420) 2.852 13.952 ( 44.983 25.971 -8.058) 52.563 15.735 ( 8.283 4.782 -2.206) 9.815 ======================= Grid point 725 (122/192) ======================= q-point: ( 0.13 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.637 ( 7.434 4.292 19.983) 21.748 2.014 ( 5.648 3.261 5.021) 8.231 2.767 ( 9.645 5.568 -0.882) 11.172 2.874 ( 3.095 1.787 -2.315) 4.258 3.917 ( 27.164 15.683 7.616) 32.278 5.136 ( 6.556 3.785 -17.471) 19.041 6.241 ( 6.546 3.779 0.464) 7.573 6.277 ( 6.298 3.636 -5.718) 9.251 9.088 ( -55.777 -32.203 -3.471) 64.499 12.222 ( -5.943 -3.431 -3.588) 7.744 12.471 ( -13.790 -7.962 8.340) 17.975 13.076 ( -21.522 -12.426 3.390) 25.082 13.757 ( -1.573 -0.908 2.644) 3.208 14.949 ( 34.458 19.894 -4.826) 40.080 15.917 ( 6.532 3.771 -3.778) 8.436 ======================= Grid point 726 (123/192) ======================= q-point: ( 0.20 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.890 ( 13.053 7.536 7.653) 16.904 2.140 ( 5.408 3.122 -0.592) 6.273 2.993 ( 7.112 4.106 0.568) 8.232 3.022 ( 11.609 6.702 -7.629) 15.424 4.456 ( 17.869 10.317 3.994) 21.016 5.373 ( 15.002 8.661 -8.500) 19.296 6.423 ( 9.056 5.228 0.135) 10.458 6.443 ( 8.228 4.751 -11.893) 15.222 8.070 ( -32.168 -18.572 -11.337) 38.836 12.037 ( -23.789 -13.735 16.801) 32.200 12.049 ( -9.019 -5.207 -3.140) 10.877 12.608 ( -18.413 -10.631 -3.454) 21.541 13.724 ( -1.224 -0.706 2.470) 2.845 15.524 ( 15.831 9.140 -4.959) 18.941 16.026 ( 3.661 2.114 1.473) 4.477 ======================= Grid point 727 (124/192) ======================= q-point: ( 0.27 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.174 ( 10.606 6.123 -2.485) 12.496 2.265 ( 5.334 3.080 -3.193) 6.938 3.188 ( 9.459 5.461 1.251) 10.994 3.264 ( 8.811 5.087 -9.989) 14.258 4.722 ( 6.344 3.663 -2.490) 7.737 5.815 ( 22.002 12.703 1.310) 25.439 6.646 ( 10.080 5.820 0.090) 11.640 6.650 ( 9.294 5.366 -17.523) 20.548 7.616 ( -7.464 -4.310 -14.940) 17.248 11.430 ( -27.425 -15.834 19.864) 37.382 11.818 ( -10.707 -6.181 -2.218) 12.560 12.209 ( -16.947 -9.784 -5.360) 20.290 13.702 ( -0.664 -0.383 1.841) 1.994 15.678 ( -1.454 -0.840 -10.146) 10.284 16.141 ( 6.569 3.792 10.786) 13.186 ======================= Grid point 728 (125/192) ======================= q-point: ( 0.33 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.357 ( 5.236 3.023 -7.964) 9.999 2.377 ( 4.151 2.397 -3.561) 5.971 3.411 ( 9.566 5.523 0.562) 11.060 3.425 ( 5.533 3.195 -10.133) 11.979 4.795 ( 0.598 0.345 -6.035) 6.075 6.324 ( 21.129 12.199 4.286) 24.771 6.836 ( 6.357 3.670 -14.832) 16.549 6.872 ( 9.219 5.323 0.374) 10.652 7.680 ( 10.935 6.313 -15.449) 19.953 10.839 ( -22.569 -13.030 19.136) 32.331 11.573 ( -10.213 -5.896 -1.038) 11.838 11.811 ( -17.765 -10.257 -5.139) 21.147 13.693 ( -0.193 -0.112 0.884) 0.912 15.551 ( -7.906 -4.564 -8.769) 12.658 16.289 ( 5.732 3.309 11.084) 12.910 ======================= Grid point 729 (126/192) ======================= q-point: ( 0.40 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.426 ( 1.133 0.654 -9.500) 9.590 2.446 ( 1.698 0.981 -2.594) 3.252 3.534 ( 4.121 2.379 -10.851) 11.849 3.611 ( 7.422 4.285 -0.538) 8.587 4.771 ( -2.237 -1.291 -6.366) 6.869 6.728 ( 12.368 7.141 2.599) 14.516 6.944 ( 3.460 1.998 -4.979) 6.384 7.056 ( 6.504 3.755 0.697) 7.542 7.996 ( 13.856 8.000 -11.960) 19.976 10.457 ( -9.376 -5.413 14.827) 18.359 11.366 ( -7.382 -4.262 0.151) 8.525 11.401 ( -17.355 -10.020 -5.579) 20.801 13.692 ( 0.083 0.048 -0.140) 0.170 15.364 ( -7.547 -4.357 -6.533) 10.892 16.400 ( 3.994 2.306 8.599) 9.758 ======================= Grid point 730 (127/192) ======================= q-point: ( 0.47 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.422 ( -1.258 -0.726 -8.008) 8.139 2.449 ( -1.536 -0.887 -0.696) 1.905 3.610 ( 2.190 1.264 -13.757) 13.988 3.739 ( 3.530 2.038 -1.622) 4.387 4.712 ( -2.373 -1.370 -4.207) 5.020 6.829 ( -2.419 -1.396 3.519) 4.492 7.024 ( 2.163 1.249 3.271) 4.116 7.161 ( 2.392 1.381 0.808) 2.878 8.218 ( 4.191 2.420 -6.309) 7.952 10.435 ( 6.808 3.931 9.365) 12.227 11.049 ( -12.132 -7.004 -8.046) 16.155 11.248 ( -2.621 -1.513 0.928) 3.165 13.695 ( 0.120 0.069 -0.853) 0.864 15.228 ( -3.913 -2.259 -4.610) 6.455 16.481 ( 3.297 1.903 5.479) 6.672 ======================= Grid point 731 (128/192) ======================= q-point: (-0.47 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.370 ( -3.246 -1.874 -4.655) 5.976 2.374 ( -4.944 -2.854 1.991) 6.046 3.620 ( -1.618 -0.934 -18.008) 18.105 3.767 ( -1.078 -0.622 -2.565) 2.851 4.686 ( 0.557 0.322 -1.381) 1.524 6.706 ( -7.077 -4.086 9.717) 12.696 6.969 ( -7.387 -4.265 4.790) 9.783 7.161 ( -2.348 -1.356 0.775) 2.820 8.175 ( -7.675 -4.431 -6.311) 10.880 10.653 ( 7.865 4.541 12.745) 15.650 10.939 ( 5.973 3.449 -14.444) 16.006 11.253 ( 3.038 1.754 0.755) 3.588 13.696 ( -0.022 -0.013 -0.901) 0.901 15.192 ( 0.687 0.397 -2.735) 2.848 16.557 ( 3.292 1.901 2.098) 4.342 ======================= Grid point 732 (129/192) ======================= q-point: (-0.40 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.225 ( -7.863 -4.540 5.388) 10.558 2.276 ( -4.847 -2.798 -0.608) 5.630 3.531 ( -5.993 -3.460 -20.133) 21.289 3.694 ( -5.126 -2.959 -3.309) 6.781 4.743 ( 4.058 2.343 -1.023) 4.796 6.549 ( -5.758 -3.324 10.462) 12.396 6.688 ( -16.537 -9.548 5.640) 19.911 7.057 ( -6.546 -3.779 0.668) 7.588 7.893 ( -15.900 -9.180 -9.803) 20.813 10.815 ( 9.647 5.570 10.791) 15.509 11.263 ( 17.832 10.295 -9.122) 22.521 11.382 ( 7.873 4.545 -0.428) 9.101 13.694 ( -0.077 -0.045 -0.232) 0.249 15.249 ( 3.837 2.215 -0.654) 4.479 16.628 ( 2.691 1.554 -1.680) 3.532 ======================= Grid point 733 (130/192) ======================= q-point: (-0.33 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.021 ( -9.547 -5.512 9.406) 14.491 2.160 ( -4.868 -2.811 4.014) 6.907 3.350 ( -9.655 -5.575 -19.681) 22.620 3.544 ( -7.558 -4.363 -3.829) 9.530 4.843 ( 3.755 2.168 -2.124) 4.828 6.203 ( -23.812 -13.748 9.926) 29.232 6.518 ( 2.720 1.571 -1.502) 3.482 6.873 ( -9.062 -5.232 0.326) 10.469 7.499 ( -16.730 -9.659 -9.608) 21.575 11.136 ( 17.942 10.359 14.098) 25.060 11.596 ( 10.337 5.968 -1.924) 12.090 11.679 ( 17.877 10.321 -6.768) 21.723 13.695 ( 0.255 0.147 0.785) 0.838 15.343 ( 3.672 2.120 1.648) 4.549 16.666 ( 0.237 0.137 -5.991) 5.997 ======================= Grid point 734 (131/192) ======================= q-point: (-0.27 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.802 ( -9.123 -5.267 13.882) 17.427 2.065 ( -3.241 -1.871 11.209) 11.818 3.090 ( -12.774 -7.375 -19.874) 24.749 3.362 ( -7.897 -4.559 -4.287) 10.076 4.866 ( -3.253 -1.878 0.293) 3.768 5.620 ( -25.004 -14.436 6.961) 29.700 6.636 ( 1.995 1.152 -17.383) 17.535 6.655 ( -9.583 -5.533 -0.236) 11.068 7.276 ( 4.327 2.498 -0.364) 5.009 11.610 ( 22.382 12.922 18.627) 31.857 11.836 ( 10.130 5.849 -2.907) 12.053 12.083 ( 17.473 10.088 -6.492) 21.194 13.709 ( 0.967 0.558 1.586) 1.940 15.383 ( -1.013 -0.585 3.715) 3.895 16.621 ( -4.518 -2.609 -10.533) 11.754 ======================= Grid point 735 (132/192) ======================= q-point: (-0.20 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.623 ( -5.898 -3.405 18.297) 19.524 2.008 ( -1.987 -1.147 22.347) 22.464 2.786 ( -12.703 -7.334 -22.258) 26.657 3.194 ( -6.565 -3.790 -5.055) 9.112 4.567 ( -24.016 -13.866 13.264) 30.740 5.204 ( -9.223 -5.325 -8.327) 13.519 6.444 ( -8.557 -4.940 -0.652) 9.902 6.494 ( -10.076 -5.817 -14.205) 18.361 7.841 ( 40.441 23.348 -1.930) 46.737 12.049 ( 8.142 4.701 -3.117) 9.905 12.115 ( 20.024 11.561 17.439) 28.961 12.510 ( 20.535 11.856 -3.132) 23.917 13.739 ( 1.602 0.925 1.861) 2.624 15.254 ( -11.263 -6.503 4.251) 13.683 16.444 ( -11.044 -6.376 -13.921) 18.879 ======================= Grid point 736 (133/192) ======================= q-point: (-0.13 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.547 ( -0.583 -0.337 21.285) 21.295 1.951 ( -3.408 -1.968 29.299) 29.562 2.560 ( -5.779 -3.337 -19.016) 20.153 3.064 ( -4.792 -2.766 -6.332) 8.409 3.906 ( -30.476 -17.595 16.985) 39.075 5.086 ( -3.115 -1.798 -17.216) 17.587 6.269 ( -6.544 -3.778 -0.577) 7.578 6.279 ( -7.978 -4.606 -6.357) 11.193 9.016 ( 60.577 34.974 -0.578) 69.950 12.207 ( 5.554 3.207 -2.935) 7.053 12.486 ( 12.303 7.103 7.882) 16.246 13.040 ( 24.493 14.141 5.134) 28.744 13.778 ( 1.594 0.920 1.800) 2.574 14.805 ( -29.233 -16.878 0.605) 33.761 16.124 ( -15.949 -9.208 -12.245) 22.116 ======================= Grid point 737 (134/192) ======================= q-point: (-0.07 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.592 ( 4.213 2.432 21.293) 21.842 1.852 ( -4.938 -2.851 21.136) 21.892 2.541 ( 3.885 2.243 2.057) 4.935 2.968 ( -3.621 -2.091 -7.653) 8.721 3.249 ( -25.046 -14.460 13.669) 31.988 5.029 ( -1.927 -1.113 -22.484) 22.594 6.139 ( -4.061 -2.344 -1.015) 4.797 6.148 ( -3.817 -2.204 -0.045) 4.408 10.581 ( 74.026 42.739 1.609) 85.493 12.305 ( 2.995 1.729 -2.890) 4.507 12.695 ( 5.999 3.464 2.982) 7.541 13.539 ( 12.146 7.013 7.633) 15.968 13.807 ( 0.806 0.465 1.802) 2.028 13.865 ( -48.343 -27.911 -6.767) 56.231 15.774 ( -12.767 -7.371 -4.163) 15.319 ======================= Grid point 739 (135/192) ======================= q-point: ( 0.07 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.564 ( 2.555 -0.159 21.657) 21.808 1.979 ( 6.211 6.519 17.928) 20.062 2.578 ( 6.932 -0.851 -7.181) 10.017 2.982 ( -2.417 8.427 -4.812) 10.001 3.732 ( 17.709 28.207 12.710) 35.648 5.079 ( 3.070 2.600 -19.051) 19.471 6.220 ( 2.736 7.311 -1.992) 8.057 6.235 ( 3.709 5.681 -2.560) 7.251 9.425 ( -34.743 -64.166 -0.597) 72.971 12.248 ( -2.168 -5.255 -3.088) 6.469 12.554 ( -6.476 -10.570 5.992) 13.769 13.203 ( -12.440 -23.052 5.625) 26.792 13.760 ( -1.775 -1.306 2.090) 3.038 14.673 ( 26.195 35.496 -3.110) 44.225 15.949 ( 1.072 15.085 -7.466) 16.866 ======================= Grid point 740 (136/192) ======================= q-point: ( 0.13 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.710 ( 11.599 3.389 11.149) 16.441 2.159 ( 4.143 10.679 9.488) 14.874 2.751 ( 13.232 0.036 -6.979) 14.959 3.072 ( 1.472 10.822 -5.033) 12.026 4.319 ( 17.414 24.055 9.666) 31.230 5.200 ( 9.335 2.063 -12.822) 15.994 6.366 ( 5.423 7.294 -9.338) 13.031 6.393 ( 5.882 9.401 -0.992) 11.134 8.330 ( -29.171 -39.692 -7.380) 49.808 12.111 ( -6.831 -8.490 -0.683) 10.918 12.244 ( -15.015 -14.140 11.465) 23.598 12.743 ( -14.231 -19.624 -0.899) 24.258 13.725 ( -0.633 -1.572 2.451) 2.979 15.331 ( 19.799 15.886 -0.631) 25.392 16.071 ( -1.904 10.432 -5.937) 12.153 ======================= Grid point 741 (137/192) ======================= q-point: ( 0.20 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.974 ( 13.795 2.858 -1.201) 14.139 2.328 ( 1.369 13.667 3.004) 14.060 3.006 ( 14.546 1.075 -2.846) 14.861 3.234 ( 4.434 10.658 -7.198) 13.604 4.717 ( 4.863 15.312 1.855) 16.172 5.495 ( 22.100 3.306 -2.248) 22.459 6.555 ( 7.476 7.822 -15.396) 18.817 6.608 ( 6.762 11.021 -1.457) 13.011 7.690 ( -11.462 -16.695 -12.387) 23.739 11.680 ( -22.373 -20.917 18.843) 35.960 11.939 ( -10.130 -6.372 -2.303) 12.187 12.341 ( -12.874 -15.561 -5.193) 20.853 13.708 ( -0.223 -0.379 2.242) 2.285 15.665 ( 6.577 4.434 -4.417) 9.079 16.116 ( -0.470 5.798 2.813) 6.461 ======================= Grid point 742 (138/192) ======================= q-point: ( 0.27 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.209 ( 10.244 1.836 -7.228) 12.671 2.470 ( -0.861 13.262 -1.492) 13.373 3.242 ( 11.508 0.245 -0.601) 11.527 3.425 ( 5.025 10.908 -7.998) 14.429 4.840 ( -1.985 7.406 -4.425) 8.852 5.962 ( 26.457 2.110 3.161) 26.729 6.753 ( 7.081 6.048 -12.777) 15.811 6.841 ( 7.150 11.161 -4.768) 14.086 7.595 ( 5.958 3.977 -13.573) 15.347 11.074 ( -22.764 -19.138 19.512) 35.569 11.695 ( -10.629 -6.314 -1.719) 12.482 11.961 ( -14.068 -14.756 -5.297) 21.064 13.708 ( -0.381 1.306 1.555) 2.066 15.657 ( -6.932 -1.342 -8.594) 11.122 16.208 ( 5.547 2.365 10.027) 11.701 ======================= Grid point 743 (139/192) ======================= q-point: ( 0.33 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.360 ( 5.238 1.888 -7.892) 9.658 2.553 ( -3.563 10.901 -4.451) 12.302 3.409 ( 8.495 -0.850 -0.889) 8.584 3.617 ( 4.019 11.412 -7.721) 14.353 4.832 ( -4.297 3.022 -6.392) 8.274 6.384 ( 23.004 -5.413 2.109) 23.726 6.922 ( 4.666 5.976 -7.771) 10.857 7.065 ( 5.605 12.011 -0.698) 13.273 7.870 ( 12.862 12.688 -13.236) 22.397 10.576 ( -14.681 -12.785 16.949) 25.812 11.463 ( -9.074 -5.221 -0.559) 10.484 11.560 ( -15.176 -14.597 -5.254) 21.703 13.718 ( -0.909 2.846 0.614) 3.050 15.480 ( -9.711 -2.613 -7.143) 12.335 16.320 ( 5.880 -0.349 9.397) 11.090 ======================= Grid point 744 (140/192) ======================= q-point: ( 0.40 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.432 ( 0.707 2.385 -6.777) 7.219 2.565 ( -6.097 8.320 -3.986) 11.058 3.523 ( 5.895 -1.271 -2.846) 6.668 3.775 ( 1.358 10.315 -8.425) 13.388 4.769 ( -4.728 0.804 -5.502) 7.298 6.632 ( 16.036 -12.154 2.303) 20.252 6.987 ( -2.491 2.673 -2.508) 4.432 7.265 ( 2.187 12.589 3.195) 13.171 8.182 ( 7.343 10.268 -8.594) 15.272 10.370 ( 0.851 -3.138 11.212) 11.674 11.169 ( -13.188 -13.032 -6.508) 19.650 11.295 ( -5.223 -2.935 0.421) 6.006 13.731 ( -1.581 3.852 -0.267) 4.172 15.307 ( -7.320 -1.351 -5.197) 9.078 16.405 ( 5.385 -1.839 6.869) 8.920 ======================= Grid point 745 (141/192) ======================= q-point: ( 0.47 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.434 ( -3.374 2.297 -5.621) 6.947 2.511 ( -8.296 6.348 -0.121) 10.447 3.576 ( 2.279 -3.101 -6.605) 7.645 3.857 ( -2.937 8.401 -9.893) 13.307 4.709 ( -2.423 1.018 -2.607) 3.702 6.700 ( 6.935 -13.855 6.012) 16.619 6.900 ( -6.900 -2.927 1.979) 7.752 7.355 ( -5.400 10.146 3.559) 12.032 8.274 ( -4.634 3.019 -5.476) 7.783 10.508 ( 11.929 2.728 9.738) 15.639 10.903 ( -3.206 -6.970 -11.179) 13.558 11.236 ( 0.168 0.242 0.715) 0.774 13.738 ( -2.227 4.073 -0.698) 4.694 15.217 ( -2.817 1.157 -3.334) 4.516 16.476 ( 5.522 -2.463 3.841) 7.163 ======================= Grid point 747 (142/192) ======================= q-point: (-0.47 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.337 ( -8.845 -0.578 -2.843) 9.309 2.434 ( -8.551 7.635 3.795) 12.076 3.529 ( -2.201 -6.432 -10.941) 12.881 3.837 ( -7.519 5.760 -10.251) 13.957 4.726 ( 1.702 3.929 -0.778) 4.352 6.600 ( -1.264 -16.203 9.329) 18.739 6.712 ( -9.472 -4.526 3.687) 11.126 7.283 ( -12.225 6.769 2.742) 14.241 8.098 ( -14.769 -3.108 -7.877) 17.024 10.674 ( 8.321 -1.950 10.836) 13.801 11.041 ( 16.990 6.054 -11.419) 21.347 11.306 ( 5.659 3.517 -0.071) 6.663 13.734 ( -2.537 3.453 -0.405) 4.304 15.232 ( 1.439 3.635 -1.377) 4.145 16.547 ( 5.656 -2.962 0.479) 6.402 ======================= Grid point 748 (143/192) ======================= q-point: (-0.40 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.146 ( -10.889 -2.475 0.848) 11.199 2.354 ( -10.692 9.631 7.482) 16.219 3.380 ( -5.448 -9.641 -14.157) 17.974 3.720 ( -10.918 3.143 -8.637) 14.271 4.831 ( 3.250 6.821 -1.808) 7.769 6.301 ( -10.327 -23.198 7.568) 26.496 6.560 ( -5.594 2.553 3.764) 7.210 7.088 ( -15.390 2.909 0.636) 15.675 7.745 ( -19.754 -5.312 -10.012) 22.774 10.885 ( 17.217 1.444 11.803) 20.924 11.435 ( 18.262 6.684 -5.938) 20.333 11.494 ( 10.840 6.564 -2.761) 12.969 13.722 ( -2.102 2.283 0.476) 3.139 15.321 ( 3.164 5.157 0.792) 6.102 16.602 ( 4.490 -4.200 -3.347) 7.000 ======================= Grid point 749 (144/192) ======================= q-point: (-0.33 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.929 ( -10.930 -2.390 4.319) 11.993 2.263 ( -11.828 11.513 12.750) 20.857 3.162 ( -7.573 -11.027 -16.810) 21.483 3.533 ( -12.628 0.749 -6.678) 14.305 4.934 ( -0.864 7.372 -2.119) 7.719 5.816 ( -18.409 -22.487 8.283) 30.219 6.591 ( 4.209 4.737 -7.746) 10.008 6.832 ( -14.782 -0.834 -2.166) 14.963 7.385 ( -14.655 -1.418 -5.801) 15.825 11.281 ( 24.600 4.118 16.246) 29.767 11.715 ( 11.025 5.692 -2.429) 12.644 11.858 ( 18.639 7.398 -6.443) 21.063 13.712 ( -0.824 1.007 1.419) 1.926 15.415 ( 0.657 5.309 2.982) 6.124 16.602 ( 1.186 -6.527 -7.528) 10.034 ======================= Grid point 750 (145/192) ======================= q-point: (-0.27 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.735 ( -9.616 -0.425 9.271) 13.364 2.182 ( -10.876 11.401 19.821) 25.321 2.905 ( -10.177 -9.353 -20.326) 24.580 3.320 ( -11.036 -1.218 -5.684) 12.474 4.869 ( -17.027 1.781 6.628) 18.358 5.307 ( -13.305 -14.416 -0.702) 19.630 6.575 ( -11.393 -3.068 -9.219) 14.974 6.629 ( -7.910 -0.873 -9.840) 12.655 7.445 ( 21.328 11.589 -1.596) 24.326 11.775 ( 26.106 3.894 17.959) 31.925 11.954 ( 10.540 5.378 -1.663) 11.949 12.254 ( 19.599 6.838 -5.923) 21.586 13.716 ( 0.828 -0.139 1.941) 2.115 15.414 ( -7.264 4.070 4.405) 9.420 16.498 ( -4.338 -9.380 -11.334) 15.338 ======================= Grid point 751 (146/192) ======================= q-point: (-0.20 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.603 ( -6.168 1.983 15.547) 16.843 2.101 ( -9.914 7.265 25.426) 28.241 2.662 ( -9.048 -3.055 -20.815) 22.901 3.141 ( -7.800 -2.515 -5.930) 10.116 4.353 ( -33.166 -6.680 15.351) 37.152 5.135 ( -3.590 -0.652 -13.359) 13.848 6.374 ( -8.772 -1.987 -7.015) 11.406 6.416 ( -11.813 -2.380 -4.625) 12.907 8.241 ( 52.037 13.999 -3.809) 54.021 12.110 ( 9.541 1.685 -1.237) 9.767 12.268 ( 18.952 3.433 12.198) 22.798 12.701 ( 25.025 6.509 -0.144) 25.858 13.735 ( 2.010 -1.073 2.034) 3.054 15.205 ( -21.848 2.316 3.037) 22.180 16.263 ( -10.869 -10.788 -12.410) 19.711 ======================= Grid point 756 (147/192) ======================= q-point: ( 0.13 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.798 ( 10.854 5.753 2.772) 12.593 2.384 ( 10.794 10.594 19.232) 24.467 2.809 ( 6.800 5.367 -16.871) 18.965 3.283 ( 3.456 11.190 -6.659) 13.472 4.839 ( 7.831 26.992 11.262) 30.278 5.212 ( 8.539 -0.670 -8.259) 11.899 6.536 ( 5.171 10.212 -15.904) 19.595 6.615 ( 5.452 10.680 -1.677) 12.108 7.642 ( -7.329 -26.067 -7.274) 28.038 11.789 ( -15.783 -22.789 17.288) 32.670 12.009 ( -6.275 -9.744 -1.261) 11.658 12.348 ( -8.373 -19.361 -5.200) 21.726 13.708 ( -0.340 -0.024 2.286) 2.311 15.539 ( 11.773 5.027 3.160) 13.185 16.279 ( -7.682 9.360 -7.884) 14.449 ======================= Grid point 757 (148/192) ======================= q-point: ( 0.20 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.053 ( 11.426 5.355 -5.444) 13.743 2.631 ( 1.405 16.324 6.798) 17.738 3.006 ( 13.535 -1.422 -5.447) 14.659 3.472 ( 3.983 13.289 -7.734) 15.883 5.026 ( -7.148 14.404 -1.402) 16.141 5.522 ( 24.238 0.095 2.027) 24.323 6.712 ( 4.892 5.753 -14.660) 16.491 6.823 ( 7.618 11.117 -4.654) 14.258 7.523 ( 6.231 2.062 -8.755) 10.942 11.234 ( -19.986 -22.879 18.847) 35.751 11.793 ( -8.467 -8.337 -2.271) 12.098 12.008 ( -10.239 -17.632 -5.623) 21.151 13.721 ( 0.654 1.823 2.098) 2.855 15.688 ( 3.130 -1.965 -1.159) 3.873 16.225 ( -5.025 4.561 0.533) 6.807 ======================= Grid point 758 (149/192) ======================= q-point: ( 0.27 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.279 ( 8.266 5.206 -7.307) 12.199 2.755 ( -4.397 14.434 -4.700) 15.804 3.225 ( 12.473 -0.958 5.451) 13.646 3.676 ( 3.843 13.743 -9.511) 17.149 4.993 ( -8.359 7.512 -5.028) 12.312 5.913 ( 23.176 -6.557 0.633) 24.094 6.881 ( 8.009 6.975 -5.097) 11.780 7.074 ( 6.818 12.361 -6.070) 15.367 7.792 ( 12.368 14.747 -10.705) 22.023 10.700 ( -17.013 -17.639 16.993) 29.822 11.561 ( -8.929 -7.362 -1.272) 11.642 11.637 ( -12.393 -17.264 -5.436) 21.936 13.760 ( 0.335 3.923 1.487) 4.208 15.616 ( -7.187 -2.766 -5.297) 9.347 16.226 ( 2.481 -0.612 6.918) 7.374 ======================= Grid point 759 (150/192) ======================= q-point: ( 0.33 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.436 ( 3.680 5.534 -6.307) 9.162 2.782 ( -6.742 10.848 -7.630) 14.877 3.402 ( 7.972 0.718 8.459) 11.646 3.869 ( 2.175 14.037 -11.600) 18.340 4.901 ( -8.381 3.601 -5.900) 10.864 6.180 ( 19.780 -13.712 0.036) 24.068 7.060 ( 1.668 7.517 -3.155) 8.321 7.301 ( 6.195 10.949 1.940) 12.729 8.162 ( 10.420 15.928 -9.846) 21.429 10.353 ( -6.144 -9.131 12.578) 16.713 11.242 ( -12.611 -16.996 -5.697) 21.917 11.362 ( -6.847 -4.912 -0.499) 8.442 13.804 ( -0.890 5.607 0.685) 5.719 15.446 ( -9.225 -0.679 -4.874) 10.455 16.274 ( 5.454 -4.267 7.087) 9.909 ======================= Grid point 760 (151/192) ======================= q-point: ( 0.40 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.515 ( -1.038 5.621 -5.112) 7.669 2.745 ( -8.577 8.627 -4.890) 13.111 3.507 ( 3.606 -0.196 6.462) 7.403 4.015 ( -2.140 13.973 -13.916) 19.836 4.794 ( -6.182 1.510 -4.147) 7.596 6.325 ( 15.100 -17.963 1.440) 23.511 7.064 ( -7.679 5.042 0.825) 9.223 7.476 ( 1.886 8.170 4.990) 9.757 8.390 ( -0.707 10.350 -5.903) 11.936 10.333 ( 8.642 -0.693 7.737) 11.620 10.897 ( -7.881 -13.840 -8.129) 17.881 11.247 ( -2.253 -1.956 0.149) 2.987 13.836 ( -2.492 6.257 0.009) 6.735 15.314 ( -6.417 2.208 -3.222) 7.512 16.326 ( 6.603 -5.980 5.092) 10.261 ======================= Grid point 761 (152/192) ======================= q-point: (-0.53 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.495 ( -7.194 3.354 -4.678) 9.213 2.681 ( -8.520 9.854 0.590) 13.040 3.511 ( -1.410 -3.129 1.946) 3.945 4.051 ( -8.219 10.552 -15.637) 20.577 4.756 ( -0.468 4.081 -1.085) 4.248 6.330 ( 7.755 -21.370 2.105) 22.831 6.929 ( -12.364 4.448 5.922) 14.412 7.508 ( -6.013 5.087 4.035) 8.850 8.338 ( -12.628 3.452 -5.763) 14.304 10.501 ( 7.918 -4.270 10.212) 13.609 10.814 ( 11.536 -1.038 -12.721) 17.204 11.253 ( 3.365 1.234 -0.114) 3.586 13.839 ( -3.940 5.501 -0.142) 6.768 15.277 ( -1.976 4.940 -1.396) 5.500 16.384 ( 7.350 -6.638 2.465) 10.206 ======================= Grid point 762 (153/192) ======================= q-point: (-0.47 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.343 ( -11.942 1.058 -3.229) 12.416 2.650 ( -8.849 13.091 5.328) 16.675 3.394 ( -6.175 -6.925 -3.906) 10.066 3.951 ( -11.537 4.812 -13.410) 18.332 4.857 ( 3.361 9.530 -1.229) 10.180 6.161 ( -1.301 -23.549 2.270) 23.694 6.759 ( -12.152 5.492 7.088) 15.102 7.375 ( -13.245 2.225 1.110) 13.477 8.060 ( -19.908 -0.475 -8.437) 21.627 10.601 ( 12.886 -4.880 9.559) 16.771 11.154 ( 20.505 4.988 -7.707) 22.466 11.381 ( 8.411 3.541 -1.379) 9.230 13.811 ( -4.495 3.644 0.418) 5.802 15.338 ( 1.719 6.905 0.434) 7.129 16.442 ( 7.053 -7.361 -0.510) 10.207 ======================= Grid point 763 (154/192) ======================= q-point: (-0.40 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.135 ( -12.861 1.302 -2.503) 13.166 2.622 ( -11.699 16.095 11.759) 23.113 3.181 ( -7.768 -10.163 -10.883) 16.795 3.765 ( -12.977 0.770 -9.766) 16.259 5.024 ( 2.246 12.434 -2.816) 12.945 5.829 ( -10.054 -22.546 4.161) 25.034 6.653 ( -5.844 6.117 0.746) 8.492 7.115 ( -17.178 -0.304 -3.856) 17.608 7.693 ( -20.745 0.088 -7.915) 22.204 10.876 ( 22.542 -2.217 13.583) 26.411 11.543 ( 16.722 4.293 -3.382) 17.592 11.609 ( 14.831 4.305 -4.936) 16.213 13.764 ( -3.684 1.593 1.332) 4.229 15.454 ( 2.498 7.935 2.193) 8.603 16.467 ( 4.905 -8.911 -3.665) 10.812 ======================= Grid point 764 (155/192) ======================= q-point: (-0.33 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.942 ( -11.944 3.468 -1.447) 12.521 2.550 ( -15.088 14.676 20.197) 29.171 2.958 ( -6.517 -8.128 -18.699) 21.406 3.526 ( -13.703 -1.714 -7.380) 15.658 5.150 ( -3.869 13.968 -2.608) 14.726 5.380 ( -16.788 -19.626 6.173) 26.554 6.674 ( -0.395 3.053 -12.428) 12.804 6.815 ( -15.532 -0.503 -5.245) 16.401 7.427 ( -8.601 4.577 -4.506) 10.734 11.307 ( 28.502 -1.341 17.734) 33.595 11.802 ( 11.684 2.359 -2.454) 12.170 11.970 ( 19.636 3.789 -6.122) 20.914 13.724 ( -1.833 0.158 2.018) 2.731 15.553 ( -1.264 8.045 3.489) 8.860 16.421 ( 0.887 -10.879 -6.510) 12.709 ======================= Grid point 772 (156/192) ======================= q-point: ( 0.20 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.190 ( 9.371 8.303 -5.207) 13.560 2.948 ( 18.398 5.122 19.302) 27.153 2.976 ( -4.460 8.677 -16.479) 19.151 3.744 ( 4.670 13.512 -9.659) 17.253 5.208 ( -3.378 1.085 -3.535) 5.009 5.555 ( 8.887 5.646 1.171) 10.594 6.781 ( 9.321 3.741 -2.178) 10.277 7.092 ( 6.988 14.962 -7.710) 18.224 7.729 ( 12.490 15.826 -7.730) 21.592 10.806 ( -16.435 -19.293 15.544) 29.731 11.597 ( -6.657 -13.045 -2.035) 14.786 11.654 ( -8.755 -15.877 -5.628) 18.984 13.779 ( 2.024 3.765 1.791) 4.634 15.605 ( 3.325 -5.709 0.751) 6.649 16.284 ( -8.352 1.253 -0.549) 8.463 ======================= Grid point 773 (157/192) ======================= q-point: ( 0.27 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.413 ( 6.655 8.033 -5.195) 11.654 2.969 ( -3.953 4.780 -16.257) 17.400 3.265 ( 10.866 6.659 21.149) 24.692 3.964 ( 4.365 15.230 -12.135) 19.956 5.117 ( -9.758 4.188 -4.060) 11.369 5.737 ( 14.538 -9.769 -2.370) 17.675 7.033 ( 10.516 8.057 2.046) 13.405 7.322 ( 3.954 11.835 -3.017) 12.838 8.129 ( 13.094 18.063 -8.957) 24.040 10.400 ( -11.266 -11.860 12.051) 20.318 11.264 ( -10.791 -19.161 -5.308) 22.622 11.420 ( -6.593 -7.453 -1.549) 10.070 13.858 ( 1.425 5.561 1.262) 5.878 15.558 ( -3.419 -2.651 -2.103) 4.811 16.184 ( -1.642 -3.604 4.184) 5.761 ======================= Grid point 774 (158/192) ======================= q-point: ( 0.33 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.571 ( 2.417 7.721 -4.724) 9.368 2.932 ( -5.138 3.524 -12.457) 13.928 3.453 ( 4.751 4.189 19.148) 20.168 4.189 ( 1.634 18.249 -13.248) 22.610 4.965 ( -11.261 2.522 -4.918) 12.544 5.867 ( 16.065 -17.387 -1.652) 23.731 7.213 ( -0.497 7.703 0.802) 7.760 7.481 ( 4.345 6.699 4.512) 9.171 8.480 ( 5.957 15.414 -6.236) 17.663 10.225 ( 0.768 -3.584 6.761) 7.690 10.893 ( -9.768 -17.692 -6.546) 21.243 11.269 ( -3.759 -4.374 -0.545) 5.793 13.928 ( -0.456 6.284 0.618) 6.330 15.464 ( -6.749 2.742 -2.219) 7.615 16.152 ( 4.363 -7.854 5.051) 10.307 ======================= Grid point 775 (159/192) ======================= q-point: ( 0.40 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.637 ( -3.537 6.040 -4.892) 8.540 2.875 ( -4.989 4.150 -7.456) 9.885 3.517 ( -0.352 1.077 15.738) 15.779 4.335 ( -7.731 17.652 -15.531) 24.750 4.828 ( -4.668 2.271 -2.259) 5.661 5.933 ( 13.244 -21.023 -1.288) 24.881 7.184 ( -9.755 6.820 3.942) 12.538 7.585 ( 1.217 2.651 5.281) 6.033 8.587 ( -8.027 9.172 -3.698) 12.737 10.323 ( 8.915 -1.200 5.680) 10.639 10.643 ( 1.331 -10.457 -10.051) 14.565 11.215 ( 0.960 -1.267 -0.358) 1.629 13.958 ( -2.949 5.493 0.191) 6.238 15.400 ( -5.506 6.373 -0.796) 8.459 16.172 ( 7.658 -9.227 3.625) 12.526 ======================= Grid point 777 (160/192) ======================= q-point: (-0.53 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.554 ( -10.112 2.376 -4.345) 11.259 2.868 ( -3.197 8.099 -4.274) 9.700 3.458 ( -6.099 -2.118 12.173) 13.779 4.237 ( -15.560 6.717 -15.777) 23.155 4.900 ( 3.568 10.962 -0.792) 11.555 5.890 ( 6.358 -21.686 -1.926) 22.681 7.051 ( -13.067 7.224 6.859) 16.431 7.556 ( -6.137 -0.174 2.508) 6.632 8.413 ( -18.403 3.984 -5.767) 19.692 10.369 ( 6.234 -7.523 6.515) 11.743 10.837 ( 19.967 2.175 -8.456) 21.792 11.276 ( 6.117 0.902 -0.889) 6.247 13.933 ( -5.053 3.451 0.375) 6.131 15.407 ( -1.662 7.561 0.501) 7.758 16.225 ( 8.477 -8.707 1.712) 12.272 ======================= Grid point 778 (161/192) ======================= q-point: (-0.47 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.374 ( -12.363 1.937 -3.970) 13.129 2.907 ( -3.597 10.968 -3.058) 11.941 3.264 ( -11.710 -5.362 8.284) 15.314 4.004 ( -14.640 0.210 -12.846) 19.478 5.095 ( 3.963 12.335 -1.957) 13.102 5.732 ( -1.687 -16.680 -1.793) 16.861 6.896 ( -12.878 7.626 5.349) 15.894 7.375 ( -13.207 -1.918 -2.486) 13.576 8.080 ( -22.330 2.183 -8.124) 23.862 10.495 ( 16.148 -5.396 10.473) 19.989 11.233 ( 21.684 2.824 -5.795) 22.622 11.430 ( 10.136 1.093 -2.021) 10.393 13.861 ( -5.587 1.222 1.101) 5.824 15.488 ( 2.154 7.169 1.099) 7.565 16.277 ( 6.784 -8.129 0.103) 10.588 ======================= Grid point 789 (162/192) ======================= q-point: ( 0.27 0.27 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.584 ( 5.541 8.623 -4.445) 11.172 2.975 ( 0.986 -2.220 -13.248) 13.469 3.433 ( 4.287 7.769 22.048) 23.767 4.287 ( 8.022 17.113 -12.999) 22.939 5.118 ( 1.247 -4.934 -1.637) 5.346 5.579 ( -5.511 -5.160 -5.233) 9.186 7.190 ( 10.825 7.444 5.342) 14.182 7.515 ( 0.297 6.867 1.387) 7.012 8.481 ( 12.017 16.373 -5.856) 21.137 10.244 ( -6.871 -3.512 5.893) 9.709 10.876 ( -9.502 -19.377 -6.470) 22.530 11.283 ( -3.730 -5.981 -1.022) 7.123 13.966 ( 2.594 4.887 0.708) 5.578 15.527 ( 2.649 -0.164 0.193) 2.661 16.089 ( -6.479 -5.567 2.790) 8.986 ======================= Grid point 790 (163/192) ======================= q-point: ( 0.33 0.27 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.728 ( 1.235 7.571 -5.614) 9.506 2.936 ( -1.830 -2.340 -11.542) 11.918 3.536 ( 1.095 3.322 22.454) 22.725 4.593 ( 3.410 21.893 -10.382) 24.469 4.995 ( -12.351 0.487 -3.556) 12.862 5.496 ( 10.634 -19.611 -5.382) 22.949 7.363 ( -0.846 7.363 3.796) 8.327 7.555 ( 1.791 0.529 5.289) 5.609 8.754 ( 1.706 11.264 -1.817) 11.537 10.210 ( 3.435 2.035 0.793) 4.070 10.555 ( -5.750 -15.642 -6.973) 18.065 11.196 ( -1.066 -2.742 -0.623) 3.007 14.035 ( -0.104 4.028 0.309) 4.041 15.564 ( -3.302 7.365 0.363) 8.080 15.967 ( 2.565 -10.442 3.481) 11.301 ======================= Grid point 791 (164/192) ======================= q-point: (-0.60 0.27 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.730 ( -7.297 2.639 -5.893) 9.744 2.923 ( 1.651 1.297 -9.954) 10.173 3.537 ( -3.275 0.619 21.448) 21.706 4.620 ( -20.346 6.618 -12.254) 24.656 4.948 ( 4.201 11.928 -1.109) 12.695 5.518 ( 13.028 -18.696 -5.879) 23.534 7.321 ( -9.838 6.266 5.443) 12.871 7.585 ( 0.972 -2.224 4.261) 4.903 8.738 ( -12.325 5.169 -1.800) 13.486 10.253 ( -0.467 -4.974 1.477) 5.209 10.530 ( 15.455 -1.042 -7.927) 17.400 11.197 ( 3.044 -0.523 -0.673) 3.161 14.036 ( -3.289 2.019 0.251) 3.868 15.549 ( -6.138 7.092 1.103) 9.444 15.984 ( 9.406 -8.126 2.681) 12.716 ======================= Grid point 805 (165/192) ======================= q-point: ( 0.33 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 308 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.859 ( -2.347 -4.695 -8.485) 9.978 2.859 ( 2.347 4.695 -8.485) 9.978 3.570 ( -0.000 -0.000 22.821) 22.821 4.980 ( -2.022 -4.044 -1.543) 4.777 4.980 ( 2.022 4.044 -1.543) 4.777 5.155 ( 0.000 -0.000 -15.575) 15.575 7.500 ( -2.695 -5.390 4.992) 7.825 7.500 ( 2.695 5.390 4.992) 7.825 8.879 ( 0.000 -0.000 0.791) 0.791 10.308 ( -3.589 -7.178 -4.622) 9.262 10.308 ( 3.589 7.178 -4.622) 9.262 11.167 ( -0.000 -0.000 -0.638) 0.638 14.076 ( -0.000 -0.000 0.148) 0.148 15.750 ( -4.901 -9.802 2.174) 11.173 15.750 ( 4.901 9.802 2.174) 11.173 ======================= Grid point 964 (166/192) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.930 ( 0.000 0.000 0.000) 0.000 1.930 ( 0.000 -0.000 0.000) 0.000 2.792 ( 0.000 0.000 -0.000) 0.000 2.792 ( 0.000 -0.000 -0.000) 0.000 3.077 ( 0.000 -0.000 0.000) 0.000 4.687 ( 0.000 0.000 0.000) 0.000 6.104 ( 0.000 -0.000 0.000) 0.000 6.104 ( 0.000 0.000 0.000) 0.000 12.280 ( -0.000 0.000 0.000) 0.000 12.310 ( 0.000 -0.000 0.000) 0.000 12.310 ( 0.000 0.000 0.000) 0.000 12.795 ( 0.000 0.000 0.000) 0.000 13.834 ( 0.000 -0.000 0.000) 0.000 13.834 ( 0.000 -0.000 0.000) 0.000 15.621 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 966 (167/192) ======================= q-point: ( 0.07 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.920 ( -0.632 -0.365 -8.316) 8.348 1.986 ( 4.601 2.657 10.367) 11.650 2.593 ( -8.518 -4.918 -7.095) 12.128 2.827 ( 2.977 1.719 4.292) 5.499 3.466 ( 24.660 14.237 0.214) 28.476 4.740 ( 4.496 2.596 -0.235) 5.197 6.135 ( 2.635 1.521 -0.451) 3.076 6.142 ( 3.315 1.914 0.535) 3.865 10.596 ( -73.438 -42.400 -0.167) 84.800 12.278 ( -2.823 -1.630 -0.391) 3.283 12.727 ( -4.757 -2.746 -0.020) 5.493 13.607 ( -13.853 -7.998 2.996) 16.274 13.813 ( 52.792 30.479 -3.762) 61.075 13.822 ( -1.003 -0.579 0.388) 1.221 15.725 ( 8.054 4.650 0.902) 9.344 ======================= Grid point 968 (168/192) ======================= q-point: ( 0.13 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.919 ( 0.887 0.512 -13.003) 13.044 2.103 ( 3.971 2.293 23.036) 23.488 2.509 ( 2.584 1.492 -21.470) 21.677 2.925 ( 5.453 3.148 6.075) 8.749 4.085 ( 27.360 15.796 2.624) 31.702 4.889 ( 8.701 5.024 -2.270) 10.300 6.217 ( 4.323 2.496 -0.081) 4.992 6.254 ( 6.375 3.681 0.747) 7.399 9.030 ( -60.645 -35.013 -1.873) 70.052 12.179 ( -5.751 -3.320 -0.401) 6.653 12.567 ( -9.019 -5.207 0.426) 10.423 13.100 ( -26.030 -15.028 -0.820) 30.068 13.791 ( -1.550 -0.895 0.536) 1.868 14.849 ( 33.917 19.582 -3.778) 39.346 15.942 ( 10.187 5.882 5.314) 12.908 ======================= Grid point 970 (169/192) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.972 ( 3.838 2.216 -13.933) 14.621 2.145 ( 0.867 0.500 13.337) 13.375 2.706 ( 12.416 7.169 -17.636) 22.728 3.074 ( 7.465 4.310 5.882) 10.435 4.603 ( 14.695 8.484 7.330) 18.484 5.202 ( 20.359 11.754 -6.884) 24.496 6.331 ( 5.451 3.147 1.230) 6.414 6.431 ( 8.800 5.081 0.574) 10.178 7.887 ( -37.216 -21.487 -5.888) 43.375 12.015 ( -8.435 -4.870 0.014) 9.740 12.309 ( -14.484 -8.363 6.516) 17.950 12.471 ( -26.668 -15.397 -6.999) 31.579 13.755 ( -1.515 -0.874 0.403) 1.795 15.373 ( 12.573 7.259 -7.233) 16.220 16.180 ( 10.114 5.839 11.008) 16.049 ======================= Grid point 972 (170/192) ======================= q-point: ( 0.27 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.088 ( 5.940 3.429 -12.431) 14.198 2.181 ( 2.415 1.394 0.917) 2.935 2.993 ( 11.354 6.555 -10.331) 16.691 3.262 ( 8.674 5.008 4.927) 11.162 4.773 ( 2.277 1.314 5.911) 6.469 5.772 ( 26.375 15.228 -5.506) 30.949 6.459 ( 5.603 3.235 -0.408) 6.483 6.650 ( 10.001 5.774 0.239) 11.551 7.365 ( -8.024 -4.633 -8.641) 12.670 11.767 ( -27.546 -15.904 9.729) 33.262 11.799 ( -10.030 -5.791 0.490) 11.592 12.040 ( -15.239 -8.798 -8.391) 19.495 13.724 ( -1.134 -0.655 0.183) 1.322 15.494 ( -0.516 -0.298 -7.075) 7.100 16.384 ( 7.164 4.136 11.898) 14.491 ======================= Grid point 974 (171/192) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.230 ( 5.992 3.459 -9.582) 11.819 2.248 ( 3.059 1.766 -3.707) 5.121 3.207 ( 7.367 4.253 -5.694) 10.236 3.461 ( 8.356 4.824 3.719) 10.340 4.769 ( -1.865 -1.077 2.730) 3.477 6.336 ( 21.559 12.447 -2.789) 25.050 6.607 ( 7.798 4.502 -8.178) 12.164 6.876 ( 9.345 5.395 0.029) 10.791 7.449 ( 12.591 7.270 -5.090) 15.405 11.177 ( -22.700 -13.106 10.921) 28.396 11.568 ( -9.666 -5.580 0.628) 11.178 11.669 ( -17.131 -9.890 -6.627) 20.861 13.703 ( -0.706 -0.407 0.075) 0.818 15.410 ( -5.732 -3.309 -4.872) 8.219 16.503 ( 3.361 1.941 9.304) 10.081 ======================= Grid point 976 (172/192) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.309 ( 2.122 1.225 -2.961) 3.843 2.350 ( 4.279 2.470 -5.996) 7.769 3.344 ( 4.713 2.721 -2.777) 6.110 3.632 ( 6.109 3.527 2.329) 7.429 4.713 ( -2.597 -1.500 0.298) 3.014 6.707 ( 9.925 5.730 -3.972) 12.129 6.834 ( 11.523 6.653 -7.037) 15.052 7.064 ( 6.627 3.826 0.010) 7.653 7.820 ( 17.180 9.919 -3.177) 20.090 10.766 ( -12.086 -6.978 13.082) 19.129 11.260 ( -17.989 -10.386 -7.035) 21.931 11.372 ( -7.014 -4.050 0.411) 8.110 13.691 ( -0.367 -0.212 0.065) 0.428 15.270 ( -5.703 -3.292 -2.689) 7.113 16.549 ( 0.905 0.523 5.663) 5.759 ======================= Grid point 978 (173/192) ======================= q-point: ( 0.47 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.342 ( 0.721 0.416 -0.931) 1.249 2.419 ( 1.537 0.887 -2.036) 2.701 3.421 ( 1.801 1.040 -0.830) 2.239 3.730 ( 2.248 1.298 0.795) 2.714 4.666 ( -1.177 -0.680 -0.243) 1.381 6.847 ( 2.959 1.708 -2.709) 4.360 7.037 ( 4.838 2.793 -1.724) 5.847 7.170 ( 2.386 1.377 0.018) 2.755 8.131 ( 7.891 4.556 -1.666) 9.263 10.652 ( 2.093 1.208 11.960) 12.202 10.880 ( -13.660 -7.887 -8.748) 18.037 11.260 ( -2.562 -1.479 0.121) 2.960 13.686 ( -0.112 -0.065 0.034) 0.134 15.173 ( -2.313 -1.336 -0.848) 2.802 16.558 ( 0.066 0.038 1.874) 1.875 ======================= Grid point 996 (174/192) ======================= q-point: ( 0.07 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.892 ( -1.107 -1.917 0.000) 2.213 2.109 ( 5.208 9.020 0.000) 10.416 2.497 ( -1.469 -2.545 0.000) 2.938 2.891 ( 2.726 4.721 -0.000) 5.452 3.919 ( 16.391 28.389 0.000) 32.781 4.833 ( 3.680 6.374 0.000) 7.360 6.184 ( 1.892 3.276 0.000) 3.783 6.227 ( 3.741 6.480 0.000) 7.482 9.417 ( -37.729 -65.348 0.000) 75.457 12.215 ( -2.736 -4.739 0.000) 5.472 12.619 ( -4.584 -7.940 0.000) 9.169 13.262 ( -14.212 -24.615 0.000) 28.423 13.783 ( -0.928 -1.608 0.000) 1.857 14.635 ( 23.581 40.844 0.000) 47.162 15.876 ( 5.439 9.420 0.000) 10.877 ======================= Grid point 998 (175/192) ======================= q-point: ( 0.13 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.872 ( 2.389 -3.023 -4.340) 5.803 2.275 ( -1.184 13.338 11.602) 17.717 2.562 ( 9.594 3.808 -16.195) 19.205 3.014 ( 5.368 5.988 3.633) 8.824 4.499 ( 16.540 24.507 3.714) 29.799 4.999 ( 10.650 5.220 -3.479) 12.360 6.266 ( 4.118 2.976 0.412) 5.098 6.393 ( 5.878 9.634 0.326) 11.291 8.227 ( -35.069 -40.676 -2.293) 53.756 12.087 ( -5.851 -5.947 -0.081) 8.343 12.416 ( -8.687 -9.740 1.332) 13.119 12.693 ( -21.480 -25.171 -1.704) 33.134 13.754 ( -0.347 -1.886 0.273) 1.937 15.277 ( 14.172 20.190 -3.680) 24.941 16.073 ( 7.911 6.522 5.330) 11.556 ======================= Grid point 1000 (176/192) ======================= q-point: ( 0.20 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.928 ( 6.771 -1.626 -6.493) 9.521 2.352 ( -4.979 15.101 2.938) 16.170 2.835 ( 13.630 5.822 -13.394) 19.977 3.194 ( 7.228 7.869 5.224) 11.893 4.818 ( -0.305 12.287 6.691) 13.993 5.407 ( 27.210 7.837 -6.303) 29.009 6.390 ( 6.131 4.219 0.944) 7.502 6.602 ( 6.069 10.340 0.009) 11.989 7.495 ( -15.915 -14.632 -6.129) 22.471 11.893 ( -9.123 -8.260 0.705) 12.327 12.029 ( -22.884 -20.146 9.293) 31.873 12.163 ( -11.749 -13.448 -9.409) 20.184 13.735 ( -0.480 -0.589 0.213) 0.790 15.530 ( 0.632 7.344 -6.696) 9.958 16.270 ( 8.935 2.804 10.075) 13.755 ======================= Grid point 1002 (177/192) ======================= q-point: ( 0.27 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.063 ( 8.576 1.204 -7.393) 11.387 2.414 ( -4.898 14.189 -2.481) 15.214 3.100 ( 10.368 5.296 -9.638) 15.114 3.403 ( 6.824 8.578 5.515) 12.270 4.844 ( -5.041 5.210 3.985) 8.272 5.952 ( 27.943 2.233 -3.852) 28.295 6.553 ( 5.938 7.313 -4.121) 10.282 6.813 ( 8.106 9.715 -0.142) 12.654 7.387 ( 4.416 7.827 -5.615) 10.597 11.395 ( -21.637 -20.691 8.328) 31.074 11.682 ( -10.060 -6.269 0.523) 11.865 11.820 ( -13.640 -13.049 -5.658) 19.707 13.726 ( -0.899 1.205 0.100) 1.507 15.506 ( -6.627 0.969 -5.816) 8.870 16.418 ( 6.772 -0.681 9.753) 11.893 ======================= Grid point 1004 (178/192) ======================= q-point: ( 0.33 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.224 ( 6.680 3.546 -5.702) 9.471 2.462 ( -4.364 11.351 -3.476) 12.648 3.301 ( 6.108 6.535 -6.170) 10.867 3.584 ( 5.142 6.701 4.559) 9.598 4.782 ( -5.615 2.013 1.085) 6.062 6.384 ( 24.010 -5.860 -1.486) 24.760 6.736 ( 5.499 8.322 -10.233) 14.291 7.080 ( 7.856 13.787 1.218) 15.915 7.677 ( 13.266 14.918 -3.730) 20.309 10.891 ( -14.782 -15.010 11.011) 23.771 11.425 ( -14.846 -13.428 -5.623) 20.793 11.466 ( -9.337 -5.744 0.356) 10.968 13.726 ( -1.520 2.860 0.088) 3.240 15.368 ( -8.133 -1.006 -3.738) 9.007 16.492 ( 4.138 -2.977 6.971) 8.636 ======================= Grid point 1006 (179/192) ======================= q-point: ( 0.40 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.344 ( 2.191 4.500 -2.344) 5.526 2.492 ( -3.650 8.710 -2.599) 9.795 3.437 ( 1.408 7.404 -2.869) 8.064 3.708 ( 2.939 3.684 2.498) 5.334 4.710 ( -3.981 0.998 -0.364) 4.121 6.665 ( 18.587 -11.659 0.676) 21.951 6.874 ( 1.796 5.670 -8.361) 10.261 7.309 ( 1.502 14.286 0.568) 14.376 8.049 ( 11.056 12.467 -2.945) 16.922 10.628 ( -2.360 -6.552 12.380) 14.204 11.019 ( -14.771 -13.484 -7.304) 21.292 11.303 ( -4.926 -3.015 0.302) 5.784 13.729 ( -2.133 3.963 0.086) 4.501 15.237 ( -5.819 -0.044 -1.768) 6.082 16.513 ( 2.719 -4.009 3.517) 5.986 ======================= Grid point 1008 (180/192) ======================= q-point: ( 0.47 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.385 ( -2.137 3.701 0.000) 4.274 2.506 ( -4.076 7.060 0.000) 8.152 3.488 ( -3.443 5.963 -0.000) 6.885 3.752 ( -0.527 0.914 0.000) 1.055 4.679 ( -1.095 1.896 0.000) 2.189 6.775 ( 10.793 -18.694 0.000) 21.586 6.913 ( -2.740 4.745 0.000) 5.479 7.396 ( -6.265 10.852 0.000) 12.531 8.219 ( -2.438 4.222 0.000) 4.875 10.664 ( 1.403 -2.430 0.000) 2.806 10.726 ( 2.774 -4.805 0.000) 5.548 11.244 ( 0.092 -0.159 0.000) 0.184 13.730 ( -2.479 4.294 0.000) 4.959 15.184 ( -1.414 2.449 -0.000) 2.828 16.515 ( 2.432 -4.213 0.000) 4.864 ======================= Grid point 1030 (181/192) ======================= q-point: ( 0.13 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.860 ( 1.402 2.429 0.000) 2.804 2.541 ( 5.552 9.616 0.000) 11.104 2.685 ( 6.231 10.793 -0.000) 12.463 3.168 ( 5.454 9.447 0.000) 10.908 5.005 ( 13.167 22.806 -0.000) 26.334 5.079 ( 2.761 4.782 0.000) 5.522 6.356 ( 3.768 6.526 0.000) 7.536 6.605 ( 6.063 10.501 0.000) 12.126 7.567 ( -12.946 -22.423 0.000) 25.892 11.934 ( -5.942 -10.291 0.000) 11.883 12.140 ( -16.353 -28.324 0.000) 32.706 12.185 ( -7.810 -13.528 -0.000) 15.621 13.733 ( -0.105 -0.182 0.000) 0.210 15.576 ( 5.127 8.881 0.000) 10.254 16.191 ( 3.127 5.416 0.000) 6.254 ======================= Grid point 1032 (182/192) ======================= q-point: ( 0.20 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.971 ( 6.151 5.988 -3.127) 9.136 2.636 ( -3.847 10.888 2.843) 11.893 2.974 ( 12.131 10.020 -9.186) 18.219 3.377 ( 6.782 9.856 3.767) 12.543 5.054 ( -9.337 10.325 3.978) 14.478 5.501 ( 24.246 2.085 -3.883) 24.643 6.534 ( 6.609 10.384 -0.822) 12.336 6.784 ( 5.466 8.023 -0.457) 9.719 7.406 ( 2.433 6.044 -2.384) 6.938 11.505 ( -18.153 -26.010 3.120) 31.872 11.772 ( -8.250 -8.692 0.342) 11.989 11.885 ( -10.396 -15.145 -2.361) 18.521 13.745 ( 0.473 1.692 0.061) 1.758 15.630 ( -4.231 2.175 -3.738) 6.050 16.293 ( 5.412 -0.176 5.302) 7.578 ======================= Grid point 1034 (183/192) ======================= q-point: ( 0.27 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.165 ( 7.112 8.429 -4.195) 11.800 2.657 ( -4.757 8.943 0.331) 10.135 3.268 ( 8.521 12.823 -9.828) 18.265 3.573 ( 5.192 7.878 6.363) 11.380 4.961 ( -10.414 6.075 1.689) 12.174 5.889 ( 23.818 -7.223 -2.018) 24.971 6.755 ( 5.037 12.569 -7.140) 15.307 7.036 ( 11.459 12.716 2.372) 17.281 7.647 ( 9.539 16.714 -2.859) 19.456 10.971 ( -15.183 -21.115 6.257) 26.749 11.519 ( -12.605 -14.973 -3.543) 19.890 11.556 ( -8.702 -8.391 0.703) 12.109 13.778 ( -0.079 3.899 0.099) 3.901 15.519 ( -8.781 0.213 -3.944) 9.628 16.364 ( 5.382 -4.463 6.012) 9.221 ======================= Grid point 1036 (184/192) ======================= q-point: ( 0.33 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.355 ( 4.302 8.632 -2.711) 10.019 2.659 ( -4.522 7.836 -0.997) 9.102 3.513 ( 3.252 15.265 -8.462) 17.754 3.707 ( 2.639 5.416 7.099) 9.311 4.837 ( -8.726 3.155 -0.433) 9.289 6.179 ( 21.611 -13.619 -0.072) 25.544 6.938 ( 1.652 11.603 -8.398) 14.418 7.354 ( 8.553 12.684 2.653) 15.527 8.010 ( 10.955 17.943 -3.435) 21.302 10.603 ( -6.341 -13.383 9.155) 17.411 11.119 ( -14.139 -16.603 -4.632) 22.294 11.362 ( -6.301 -5.086 0.466) 8.111 13.814 ( -1.426 5.676 0.159) 5.854 15.370 ( -8.483 1.270 -2.573) 8.955 16.392 ( 4.597 -6.902 4.134) 9.266 ======================= Grid point 1038 (185/192) ======================= q-point: ( 0.40 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.467 ( -0.633 7.002 -0.593) 7.055 2.660 ( -4.172 7.270 -0.825) 8.423 3.666 ( -4.119 15.826 -4.628) 16.996 3.771 ( 0.145 2.705 4.414) 5.180 4.745 ( -4.430 2.299 -0.588) 5.026 6.348 ( 16.276 -19.123 0.384) 25.115 7.033 ( -2.721 9.343 -3.583) 10.370 7.543 ( 0.611 8.628 0.947) 8.701 8.302 ( 2.600 12.760 -1.980) 13.172 10.518 ( 7.060 -4.345 9.588) 12.675 10.736 ( -10.825 -14.492 -6.985) 19.390 11.250 ( -2.092 -2.305 0.149) 3.116 13.837 ( -2.967 6.387 0.089) 7.043 15.273 ( -5.240 3.870 -0.873) 6.572 16.394 ( 4.444 -7.803 1.427) 9.092 ======================= Grid point 1062 (186/192) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.146 ( 6.196 10.731 0.000) 12.391 2.751 ( 1.209 2.095 -0.000) 2.419 3.262 ( 10.000 17.321 0.000) 20.000 3.563 ( 4.868 8.432 0.000) 9.736 5.169 ( -0.153 -0.265 0.000) 0.306 5.555 ( 3.049 5.281 0.000) 6.098 6.783 ( 7.790 13.493 -0.000) 15.580 6.988 ( 7.878 13.646 0.000) 15.757 7.652 ( 9.456 16.377 0.000) 18.911 10.996 ( -13.876 -24.034 0.000) 27.752 11.555 ( -10.366 -17.955 0.000) 20.733 11.591 ( -5.475 -9.482 -0.000) 10.949 13.798 ( 1.995 3.455 0.000) 3.990 15.613 ( -2.022 -3.502 0.000) 4.044 16.278 ( -0.613 -1.062 0.000) 1.226 ======================= Grid point 1064 (187/192) ======================= q-point: ( 0.27 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.364 ( 5.825 10.573 -1.186) 12.130 2.768 ( -1.475 2.962 0.128) 3.311 3.608 ( 7.238 19.995 -9.876) 23.446 3.708 ( 4.017 5.820 8.844) 11.324 5.070 ( -11.739 4.332 -0.267) 12.516 5.707 ( 15.900 -10.280 0.001) 18.934 7.025 ( 3.915 13.462 -4.734) 14.797 7.302 ( 10.764 13.105 2.652) 17.165 8.013 ( 10.972 19.692 -1.588) 22.598 10.584 ( -9.156 -16.920 3.363) 19.530 11.174 ( -12.378 -18.584 -1.573) 22.384 11.406 ( -5.705 -7.350 0.251) 9.308 13.872 ( 1.245 5.302 0.096) 5.447 15.518 ( -6.108 0.002 -1.711) 6.343 16.253 ( 2.028 -6.421 2.312) 7.120 ======================= Grid point 1066 (188/192) ======================= q-point: ( 0.33 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.533 ( 2.234 8.547 -0.527) 8.850 2.767 ( -2.095 3.181 -0.485) 3.840 3.781 ( 1.245 4.169 -4.938) 6.581 3.920 ( 0.763 22.783 4.692) 23.274 4.899 ( -11.025 2.871 -1.293) 11.465 5.858 ( 17.443 -18.487 0.814) 25.430 7.177 ( -0.990 11.803 -4.383) 12.630 7.555 ( 6.149 6.965 2.325) 9.577 8.379 ( 7.063 18.695 -2.399) 20.129 10.377 ( 0.964 -8.933 5.982) 10.794 10.777 ( -11.934 -17.388 -3.317) 21.348 11.265 ( -3.392 -4.548 0.181) 5.677 13.936 ( -0.768 6.104 0.140) 6.154 15.428 ( -6.650 4.784 -1.342) 8.301 16.224 ( 4.180 -9.778 1.781) 10.782 ======================= Grid point 1068 (189/192) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.597 ( -3.245 5.620 0.000) 6.489 2.763 ( -1.817 3.148 -0.000) 3.635 3.812 ( -0.985 1.705 -0.000) 1.969 4.056 ( -12.509 21.667 0.000) 25.019 4.803 ( -2.242 3.884 0.000) 4.485 5.920 ( 13.560 -23.486 0.000) 27.120 7.226 ( -5.545 9.604 0.000) 11.090 7.643 ( -0.868 1.503 0.000) 1.736 8.547 ( -6.597 11.426 0.000) 13.193 10.431 ( 4.857 -8.412 0.000) 9.713 10.487 ( 3.476 -6.020 0.000) 6.952 11.211 ( 0.910 -1.576 0.000) 1.820 13.961 ( -3.168 5.487 0.000) 6.335 15.393 ( -4.633 8.024 -0.000) 9.265 16.210 ( 6.001 -10.395 0.000) 12.003 ======================= Grid point 1096 (190/192) ======================= q-point: ( 0.27 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.556 ( 4.769 8.259 0.000) 9.537 2.800 ( 0.300 0.519 -0.000) 0.599 3.792 ( 1.919 3.323 -0.000) 3.838 4.036 ( 12.409 21.493 0.000) 24.818 5.098 ( -1.628 -2.820 0.000) 3.256 5.518 ( -4.183 -7.245 0.000) 8.366 7.259 ( 5.547 9.608 0.000) 11.095 7.520 ( 4.702 8.144 0.000) 9.404 8.414 ( 11.296 19.566 0.000) 22.593 10.322 ( -5.098 -8.830 0.000) 10.196 10.794 ( -10.973 -19.005 0.000) 21.945 11.272 ( -3.348 -5.800 0.000) 6.697 13.974 ( 2.598 4.500 0.000) 5.196 15.530 ( 0.788 1.364 0.000) 1.575 16.119 ( -3.862 -6.689 0.000) 7.724 ======================= Grid point 1098 (191/192) ======================= q-point: ( 0.33 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.679 ( 0.789 5.896 0.058) 5.949 2.796 ( -0.657 -0.107 -0.184) 0.690 3.836 ( 0.272 1.739 -0.195) 1.771 4.425 ( 2.238 26.734 0.511) 26.832 4.945 ( -12.500 1.655 -1.075) 12.654 5.446 ( 12.082 -22.828 0.669) 25.837 7.394 ( -1.482 9.738 -1.124) 9.914 7.621 ( 2.804 -0.304 0.848) 2.946 8.725 ( 2.388 14.648 -0.609) 14.854 10.254 ( 4.501 -3.359 2.258) 6.053 10.452 ( -7.764 -14.209 -1.638) 16.274 11.189 ( -0.954 -2.805 0.026) 2.963 14.039 ( -0.195 3.818 0.032) 3.823 15.565 ( -3.408 8.944 -0.367) 9.579 16.009 ( 2.642 -11.608 0.413) 11.912 ======================= Grid point 1128 (192/192) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.766 ( -1.302 -2.604 0.000) 2.912 2.766 ( 1.302 2.604 0.000) 2.912 3.853 ( -0.000 -0.000 0.000) 0.000 4.950 ( 0.000 -0.000 0.000) 0.000 4.962 ( -2.004 -4.008 0.000) 4.482 4.962 ( 2.004 4.008 0.000) 4.482 7.554 ( -2.707 -5.414 0.000) 6.053 7.554 ( 2.707 5.414 0.000) 6.053 8.888 ( -0.000 -0.000 0.000) 0.000 10.258 ( -2.037 -4.075 0.000) 4.556 10.258 ( 2.037 4.075 0.000) 4.556 11.160 ( -0.000 -0.000 0.000) 0.000 14.078 ( -0.000 -0.000 0.000) 0.000 15.774 ( -5.178 -10.356 0.000) 11.578 15.774 ( 5.178 10.356 0.000) 11.578 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/27000 10.0 1373.745 1373.745 1944.177 0.000 -0.000 -0.000 3/27000 20.0 268.506 268.506 316.458 0.000 -0.000 -0.000 3/27000 30.0 106.538 106.538 120.394 0.000 -0.000 -0.000 3/27000 40.0 60.513 60.513 67.222 0.000 -0.000 -0.000 3/27000 50.0 40.879 40.879 44.875 0.000 -0.000 -0.000 3/27000 60.0 30.479 30.479 33.108 0.000 -0.000 -0.000 3/27000 70.0 24.209 24.209 26.031 0.000 -0.000 -0.000 3/27000 80.0 20.084 20.084 21.381 0.000 -0.000 -0.000 3/27000 90.0 17.192 17.192 18.124 0.000 -0.000 -0.000 3/27000 100.0 15.061 15.061 15.729 0.000 -0.000 -0.000 3/27000 110.0 13.429 13.429 13.902 0.000 -0.000 -0.000 3/27000 120.0 12.139 12.139 12.463 0.000 -0.000 -0.000 3/27000 130.0 11.092 11.092 11.302 0.000 -0.000 -0.000 3/27000 140.0 10.225 10.225 10.345 0.000 -0.000 -0.000 3/27000 150.0 9.493 9.493 9.544 0.000 -0.000 -0.000 3/27000 160.0 8.866 8.866 8.862 0.000 -0.000 -0.000 3/27000 170.0 8.323 8.323 8.275 0.000 -0.000 -0.000 3/27000 180.0 7.846 7.846 7.764 0.000 -0.000 -0.000 3/27000 190.0 7.424 7.424 7.315 0.000 -0.000 -0.000 3/27000 200.0 7.048 7.048 6.917 0.000 -0.000 -0.000 3/27000 210.0 6.709 6.709 6.562 0.000 -0.000 -0.000 3/27000 220.0 6.403 6.403 6.242 0.000 -0.000 -0.000 3/27000 230.0 6.125 6.125 5.953 0.000 -0.000 -0.000 3/27000 240.0 5.871 5.871 5.691 0.000 -0.000 -0.000 3/27000 250.0 5.637 5.637 5.451 0.000 -0.000 -0.000 3/27000 260.0 5.422 5.422 5.232 0.000 -0.000 -0.000 3/27000 270.0 5.223 5.223 5.030 0.000 -0.000 -0.000 3/27000 280.0 5.038 5.038 4.843 0.000 -0.000 -0.000 3/27000 290.0 4.866 4.866 4.670 0.000 -0.000 -0.000 3/27000 300.0 4.706 4.706 4.509 0.000 -0.000 -0.000 3/27000 310.0 4.556 4.556 4.359 0.000 -0.000 -0.000 3/27000 320.0 4.416 4.416 4.219 0.000 -0.000 -0.000 3/27000 330.0 4.284 4.284 4.088 0.000 -0.000 -0.000 3/27000 340.0 4.159 4.159 3.965 0.000 -0.000 -0.000 3/27000 350.0 4.042 4.042 3.849 0.000 -0.000 -0.000 3/27000 360.0 3.931 3.931 3.740 0.000 -0.000 -0.000 3/27000 370.0 3.826 3.826 3.637 0.000 -0.000 -0.000 3/27000 380.0 3.727 3.727 3.539 0.000 -0.000 -0.000 3/27000 390.0 3.632 3.632 3.447 0.000 -0.000 -0.000 3/27000 400.0 3.543 3.543 3.359 0.000 -0.000 -0.000 3/27000 410.0 3.457 3.457 3.276 0.000 -0.000 -0.000 3/27000 420.0 3.376 3.376 3.197 0.000 -0.000 -0.000 3/27000 430.0 3.298 3.298 3.122 0.000 -0.000 -0.000 3/27000 440.0 3.224 3.224 3.050 0.000 -0.000 -0.000 3/27000 450.0 3.153 3.153 2.981 0.000 -0.000 -0.000 3/27000 460.0 3.086 3.086 2.916 0.000 -0.000 -0.000 3/27000 470.0 3.021 3.021 2.853 0.000 -0.000 -0.000 3/27000 480.0 2.958 2.958 2.793 0.000 -0.000 -0.000 3/27000 490.0 2.899 2.899 2.735 0.000 -0.000 -0.000 3/27000 500.0 2.841 2.841 2.680 0.000 -0.000 -0.000 3/27000 510.0 2.786 2.786 2.627 0.000 -0.000 -0.000 3/27000 520.0 2.733 2.733 2.576 0.000 -0.000 -0.000 3/27000 530.0 2.682 2.682 2.527 0.000 -0.000 -0.000 3/27000 540.0 2.633 2.633 2.480 0.000 -0.000 -0.000 3/27000 550.0 2.585 2.585 2.435 0.000 -0.000 -0.000 3/27000 560.0 2.539 2.539 2.391 0.000 -0.000 -0.000 3/27000 570.0 2.495 2.495 2.349 0.000 -0.000 -0.000 3/27000 580.0 2.453 2.453 2.308 0.000 -0.000 -0.000 3/27000 590.0 2.411 2.411 2.269 0.000 -0.000 -0.000 3/27000 600.0 2.371 2.371 2.231 0.000 -0.000 -0.000 3/27000 610.0 2.333 2.333 2.194 0.000 -0.000 -0.000 3/27000 620.0 2.296 2.296 2.158 0.000 -0.000 -0.000 3/27000 630.0 2.259 2.259 2.124 0.000 -0.000 -0.000 3/27000 640.0 2.224 2.224 2.090 0.000 -0.000 -0.000 3/27000 650.0 2.190 2.190 2.058 0.000 -0.000 -0.000 3/27000 660.0 2.157 2.157 2.027 0.000 -0.000 -0.000 3/27000 670.0 2.125 2.125 1.996 0.000 -0.000 -0.000 3/27000 680.0 2.094 2.094 1.967 0.000 -0.000 -0.000 3/27000 690.0 2.064 2.064 1.938 0.000 -0.000 -0.000 3/27000 700.0 2.035 2.035 1.911 0.000 -0.000 -0.000 3/27000 710.0 2.006 2.006 1.884 0.000 -0.000 -0.000 3/27000 720.0 1.979 1.979 1.857 0.000 -0.000 -0.000 3/27000 730.0 1.952 1.952 1.832 0.000 -0.000 -0.000 3/27000 740.0 1.926 1.926 1.807 0.000 -0.000 -0.000 3/27000 750.0 1.900 1.900 1.783 0.000 -0.000 -0.000 3/27000 760.0 1.875 1.875 1.759 0.000 -0.000 -0.000 3/27000 770.0 1.851 1.851 1.736 0.000 -0.000 -0.000 3/27000 780.0 1.827 1.827 1.714 0.000 -0.000 -0.000 3/27000 790.0 1.804 1.804 1.692 0.000 -0.000 -0.000 3/27000 800.0 1.782 1.782 1.671 0.000 -0.000 -0.000 3/27000 810.0 1.760 1.760 1.650 0.000 -0.000 -0.000 3/27000 820.0 1.739 1.739 1.630 0.000 -0.000 -0.000 3/27000 830.0 1.718 1.718 1.610 0.000 -0.000 -0.000 3/27000 840.0 1.697 1.697 1.591 0.000 -0.000 -0.000 3/27000 850.0 1.677 1.677 1.572 0.000 -0.000 -0.000 3/27000 860.0 1.658 1.658 1.554 0.000 -0.000 -0.000 3/27000 870.0 1.639 1.639 1.536 0.000 -0.000 -0.000 3/27000 880.0 1.621 1.621 1.519 0.000 -0.000 -0.000 3/27000 890.0 1.602 1.602 1.502 0.000 -0.000 -0.000 3/27000 900.0 1.585 1.585 1.485 0.000 -0.000 -0.000 3/27000 910.0 1.567 1.567 1.468 0.000 -0.000 -0.000 3/27000 920.0 1.550 1.550 1.452 0.000 -0.000 -0.000 3/27000 930.0 1.534 1.534 1.437 0.000 -0.000 -0.000 3/27000 940.0 1.518 1.518 1.422 0.000 -0.000 -0.000 3/27000 950.0 1.502 1.502 1.407 0.000 -0.000 -0.000 3/27000 960.0 1.486 1.486 1.392 0.000 -0.000 -0.000 3/27000 970.0 1.471 1.471 1.377 0.000 -0.000 -0.000 3/27000 980.0 1.456 1.456 1.363 0.000 -0.000 -0.000 3/27000 990.0 1.441 1.441 1.350 0.000 -0.000 -0.000 3/27000 1000.0 1.427 1.427 1.336 0.000 -0.000 -0.000 3/27000 Thermal conductivity related properties were written into "kappa-m15158.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:02:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|