----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:22:04]------------------------- 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 3.754196334465418 0.000000000000000 0.000000000000000 b -1.877098167232710 3.251229396441474 0.000000000000000 c 0.000000000000000 0.000000000000000 6.682669690000000 Atomic positions (fractional): *1 O 0.66666666666667 0.33333333333333 0.37409884051997 15.999 2 O 0.33333333333333 0.66666666666667 0.62590115948003 15.999 *3 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 *4 Er 0.66666666666667 0.33333333333333 0.70882837589843 167.259 5 Er 0.33333333333333 0.66666666666667 0.29117162410157 167.259 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.754196334465418 0.000000000000000 0.000000000000000 b -1.877098167232710 3.251229396441474 0.000000000000000 c 0.000000000000000 0.000000000000000 6.682669690000000 Atomic positions (fractional): *1 O 0.66666666666667 0.33333333333333 0.37409884051997 15.999 > 1 2 O 0.33333333333333 0.66666666666667 0.62590115948003 15.999 > 2 *3 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 3 *4 Er 0.66666666666667 0.33333333333333 0.70882837589843 167.259 > 4 5 Er 0.33333333333333 0.66666666666667 0.29117162410157 167.259 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.262589003396254 0.000000000000000 0.000000000000000 b -5.631294501698131 9.753688189324421 0.000000000000000 c 0.000000000000000 0.000000000000000 13.365339380000000 Atomic positions (fractional): *1 O 0.22222222222222 0.11111111111111 0.18704942025999 15.999 > 1 2 O 0.55555555555556 0.11111111111111 0.18704942025999 15.999 > 1 3 O 0.88888888888889 0.11111111111111 0.18704942025999 15.999 > 1 4 O 0.22222222222222 0.44444444444444 0.18704942025999 15.999 > 1 5 O 0.55555555555556 0.44444444444444 0.18704942025999 15.999 > 1 6 O 0.88888888888889 0.44444444444444 0.18704942025999 15.999 > 1 7 O 0.22222222222222 0.77777777777778 0.18704942025999 15.999 > 1 8 O 0.55555555555556 0.77777777777778 0.18704942025999 15.999 > 1 9 O 0.88888888888889 0.77777777777778 0.18704942025999 15.999 > 1 10 O 0.22222222222222 0.11111111111111 0.68704942025999 15.999 > 1 11 O 0.55555555555556 0.11111111111111 0.68704942025999 15.999 > 1 12 O 0.88888888888889 0.11111111111111 0.68704942025999 15.999 > 1 13 O 0.22222222222222 0.44444444444444 0.68704942025999 15.999 > 1 14 O 0.55555555555556 0.44444444444444 0.68704942025999 15.999 > 1 15 O 0.88888888888889 0.44444444444444 0.68704942025999 15.999 > 1 16 O 0.22222222222222 0.77777777777778 0.68704942025999 15.999 > 1 17 O 0.55555555555556 0.77777777777778 0.68704942025999 15.999 > 1 18 O 0.88888888888889 0.77777777777778 0.68704942025999 15.999 > 1 19 O 0.11111111111111 0.22222222222222 0.31295057974001 15.999 > 2 20 O 0.44444444444444 0.22222222222222 0.31295057974001 15.999 > 2 21 O 0.77777777777778 0.22222222222222 0.31295057974001 15.999 > 2 22 O 0.11111111111111 0.55555555555556 0.31295057974001 15.999 > 2 23 O 0.44444444444444 0.55555555555556 0.31295057974001 15.999 > 2 24 O 0.77777777777778 0.55555555555556 0.31295057974001 15.999 > 2 25 O 0.11111111111111 0.88888888888889 0.31295057974001 15.999 > 2 26 O 0.44444444444444 0.88888888888889 0.31295057974001 15.999 > 2 27 O 0.77777777777778 0.88888888888889 0.31295057974001 15.999 > 2 28 O 0.11111111111111 0.22222222222222 0.81295057974001 15.999 > 2 29 O 0.44444444444444 0.22222222222222 0.81295057974001 15.999 > 2 30 O 0.77777777777778 0.22222222222222 0.81295057974001 15.999 > 2 31 O 0.11111111111111 0.55555555555556 0.81295057974001 15.999 > 2 32 O 0.44444444444444 0.55555555555556 0.81295057974001 15.999 > 2 33 O 0.77777777777778 0.55555555555556 0.81295057974001 15.999 > 2 34 O 0.11111111111111 0.88888888888889 0.81295057974001 15.999 > 2 35 O 0.44444444444444 0.88888888888889 0.81295057974001 15.999 > 2 36 O 0.77777777777778 0.88888888888889 0.81295057974001 15.999 > 2 *37 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 3 38 Se 0.33333333333333 0.00000000000000 0.00000000000000 78.960 > 3 39 Se 0.66666666666667 0.00000000000000 0.00000000000000 78.960 > 3 40 Se 0.00000000000000 0.33333333333333 0.00000000000000 78.960 > 3 41 Se 0.33333333333333 0.33333333333333 0.00000000000000 78.960 > 3 42 Se 0.66666666666667 0.33333333333333 0.00000000000000 78.960 > 3 43 Se 0.00000000000000 0.66666666666667 0.00000000000000 78.960 > 3 44 Se 0.33333333333333 0.66666666666667 0.00000000000000 78.960 > 3 45 Se 0.66666666666667 0.66666666666667 0.00000000000000 78.960 > 3 46 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 3 47 Se 0.33333333333333 0.00000000000000 0.50000000000000 78.960 > 3 48 Se 0.66666666666667 0.00000000000000 0.50000000000000 78.960 > 3 49 Se 0.00000000000000 0.33333333333333 0.50000000000000 78.960 > 3 50 Se 0.33333333333333 0.33333333333333 0.50000000000000 78.960 > 3 51 Se 0.66666666666667 0.33333333333333 0.50000000000000 78.960 > 3 52 Se 0.00000000000000 0.66666666666667 0.50000000000000 78.960 > 3 53 Se 0.33333333333333 0.66666666666667 0.50000000000000 78.960 > 3 54 Se 0.66666666666667 0.66666666666667 0.50000000000000 78.960 > 3 *55 Er 0.22222222222222 0.11111111111111 0.35441418794922 167.259 > 4 56 Er 0.55555555555556 0.11111111111111 0.35441418794922 167.259 > 4 57 Er 0.88888888888889 0.11111111111111 0.35441418794922 167.259 > 4 58 Er 0.22222222222222 0.44444444444444 0.35441418794922 167.259 > 4 59 Er 0.55555555555556 0.44444444444444 0.35441418794922 167.259 > 4 60 Er 0.88888888888889 0.44444444444444 0.35441418794922 167.259 > 4 61 Er 0.22222222222222 0.77777777777778 0.35441418794922 167.259 > 4 62 Er 0.55555555555556 0.77777777777778 0.35441418794922 167.259 > 4 63 Er 0.88888888888889 0.77777777777778 0.35441418794922 167.259 > 4 64 Er 0.22222222222222 0.11111111111111 0.85441418794922 167.259 > 4 65 Er 0.55555555555556 0.11111111111111 0.85441418794922 167.259 > 4 66 Er 0.88888888888889 0.11111111111111 0.85441418794922 167.259 > 4 67 Er 0.22222222222222 0.44444444444444 0.85441418794922 167.259 > 4 68 Er 0.55555555555556 0.44444444444444 0.85441418794922 167.259 > 4 69 Er 0.88888888888889 0.44444444444444 0.85441418794922 167.259 > 4 70 Er 0.22222222222222 0.77777777777778 0.85441418794922 167.259 > 4 71 Er 0.55555555555556 0.77777777777778 0.85441418794922 167.259 > 4 72 Er 0.88888888888889 0.77777777777778 0.85441418794922 167.259 > 4 73 Er 0.11111111111111 0.22222222222222 0.14558581205078 167.259 > 5 74 Er 0.44444444444444 0.22222222222222 0.14558581205078 167.259 > 5 75 Er 0.77777777777778 0.22222222222222 0.14558581205078 167.259 > 5 76 Er 0.11111111111111 0.55555555555556 0.14558581205078 167.259 > 5 77 Er 0.44444444444444 0.55555555555556 0.14558581205078 167.259 > 5 78 Er 0.77777777777778 0.55555555555556 0.14558581205078 167.259 > 5 79 Er 0.11111111111111 0.88888888888889 0.14558581205078 167.259 > 5 80 Er 0.44444444444444 0.88888888888889 0.14558581205078 167.259 > 5 81 Er 0.77777777777778 0.88888888888889 0.14558581205078 167.259 > 5 82 Er 0.11111111111111 0.22222222222222 0.64558581205078 167.259 > 5 83 Er 0.44444444444444 0.22222222222222 0.64558581205078 167.259 > 5 84 Er 0.77777777777778 0.22222222222222 0.64558581205078 167.259 > 5 85 Er 0.11111111111111 0.55555555555556 0.64558581205078 167.259 > 5 86 Er 0.44444444444444 0.55555555555556 0.64558581205078 167.259 > 5 87 Er 0.77777777777778 0.55555555555556 0.64558581205078 167.259 > 5 88 Er 0.11111111111111 0.88888888888889 0.64558581205078 167.259 > 5 89 Er 0.44444444444444 0.88888888888889 0.64558581205078 167.259 > 5 90 Er 0.77777777777778 0.88888888888889 0.64558581205078 167.259 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.7826094 0.0000000 0.0000000 0.0000000 5.7826094 0.0000000 0.0000000 0.0000000 5.5968578 -------------------------- Born effective charges -------------------------- 1 O -2.6348960 -0.0000000 0.0000000 0.0000000 -2.6348960 0.0000000 0.0000000 0.0000000 -2.9329414 2 O -2.6348960 -0.0000000 0.0000000 0.0000000 -2.6348960 0.0000000 0.0000000 0.0000000 -2.9329414 3 Se -2.0655541 0.0000000 0.0000000 0.0000000 -2.0655541 0.0000000 0.0000000 0.0000000 -2.2402467 4 Er 3.6676731 0.0000000 0.0000000 0.0000000 3.6676731 0.0000000 0.0000000 0.0000000 4.0530647 5 Er 3.6676731 0.0000000 0.0000000 0.0000000 3.6676731 0.0000000 0.0000000 0.0000000 4.0530647 ---------------------------------------------------------------------------- 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: 0.158 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.203 --------------------------------- 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 2026-01-08 00:22:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:22:08]------------------------- 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 3.754196334465418 0.000000000000000 0.000000000000000 b -1.877098167232710 3.251229396441474 0.000000000000000 c 0.000000000000000 0.000000000000000 6.682669690000000 Atomic positions (fractional): 1 O 0.66666666666667 0.33333333333333 0.37409884051997 15.999 2 O 0.33333333333333 0.66666666666667 0.62590115948003 15.999 3 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 4 Er 0.66666666666667 0.33333333333333 0.70882837589843 167.259 5 Er 0.33333333333333 0.66666666666667 0.29117162410157 167.259 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.262589003396254 0.000000000000000 0.000000000000000 b -5.631294501698131 9.753688189324421 0.000000000000000 c 0.000000000000000 0.000000000000000 13.365339380000000 Atomic positions (fractional): 1 O 0.22222222222222 0.11111111111111 0.18704942025999 15.999 > 1 2 O 0.55555555555556 0.11111111111111 0.18704942025999 15.999 > 1 3 O 0.88888888888889 0.11111111111111 0.18704942025999 15.999 > 1 4 O 0.22222222222222 0.44444444444444 0.18704942025999 15.999 > 1 5 O 0.55555555555556 0.44444444444444 0.18704942025999 15.999 > 1 6 O 0.88888888888889 0.44444444444444 0.18704942025999 15.999 > 1 7 O 0.22222222222222 0.77777777777778 0.18704942025999 15.999 > 1 8 O 0.55555555555556 0.77777777777778 0.18704942025999 15.999 > 1 9 O 0.88888888888889 0.77777777777778 0.18704942025999 15.999 > 1 10 O 0.22222222222222 0.11111111111111 0.68704942025999 15.999 > 1 11 O 0.55555555555556 0.11111111111111 0.68704942025999 15.999 > 1 12 O 0.88888888888889 0.11111111111111 0.68704942025999 15.999 > 1 13 O 0.22222222222222 0.44444444444444 0.68704942025999 15.999 > 1 14 O 0.55555555555556 0.44444444444444 0.68704942025999 15.999 > 1 15 O 0.88888888888889 0.44444444444444 0.68704942025999 15.999 > 1 16 O 0.22222222222222 0.77777777777778 0.68704942025999 15.999 > 1 17 O 0.55555555555556 0.77777777777778 0.68704942025999 15.999 > 1 18 O 0.88888888888889 0.77777777777778 0.68704942025999 15.999 > 1 19 O 0.11111111111111 0.22222222222222 0.31295057974001 15.999 > 19 20 O 0.44444444444444 0.22222222222222 0.31295057974001 15.999 > 19 21 O 0.77777777777778 0.22222222222222 0.31295057974001 15.999 > 19 22 O 0.11111111111111 0.55555555555556 0.31295057974001 15.999 > 19 23 O 0.44444444444444 0.55555555555556 0.31295057974001 15.999 > 19 24 O 0.77777777777778 0.55555555555556 0.31295057974001 15.999 > 19 25 O 0.11111111111111 0.88888888888889 0.31295057974001 15.999 > 19 26 O 0.44444444444444 0.88888888888889 0.31295057974001 15.999 > 19 27 O 0.77777777777778 0.88888888888889 0.31295057974001 15.999 > 19 28 O 0.11111111111111 0.22222222222222 0.81295057974001 15.999 > 19 29 O 0.44444444444444 0.22222222222222 0.81295057974001 15.999 > 19 30 O 0.77777777777778 0.22222222222222 0.81295057974001 15.999 > 19 31 O 0.11111111111111 0.55555555555556 0.81295057974001 15.999 > 19 32 O 0.44444444444444 0.55555555555556 0.81295057974001 15.999 > 19 33 O 0.77777777777778 0.55555555555556 0.81295057974001 15.999 > 19 34 O 0.11111111111111 0.88888888888889 0.81295057974001 15.999 > 19 35 O 0.44444444444444 0.88888888888889 0.81295057974001 15.999 > 19 36 O 0.77777777777778 0.88888888888889 0.81295057974001 15.999 > 19 37 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 37 38 Se 0.33333333333333 0.00000000000000 0.00000000000000 78.960 > 37 39 Se 0.66666666666667 0.00000000000000 0.00000000000000 78.960 > 37 40 Se 0.00000000000000 0.33333333333333 0.00000000000000 78.960 > 37 41 Se 0.33333333333333 0.33333333333333 0.00000000000000 78.960 > 37 42 Se 0.66666666666667 0.33333333333333 0.00000000000000 78.960 > 37 43 Se 0.00000000000000 0.66666666666667 0.00000000000000 78.960 > 37 44 Se 0.33333333333333 0.66666666666667 0.00000000000000 78.960 > 37 45 Se 0.66666666666667 0.66666666666667 0.00000000000000 78.960 > 37 46 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 37 47 Se 0.33333333333333 0.00000000000000 0.50000000000000 78.960 > 37 48 Se 0.66666666666667 0.00000000000000 0.50000000000000 78.960 > 37 49 Se 0.00000000000000 0.33333333333333 0.50000000000000 78.960 > 37 50 Se 0.33333333333333 0.33333333333333 0.50000000000000 78.960 > 37 51 Se 0.66666666666667 0.33333333333333 0.50000000000000 78.960 > 37 52 Se 0.00000000000000 0.66666666666667 0.50000000000000 78.960 > 37 53 Se 0.33333333333333 0.66666666666667 0.50000000000000 78.960 > 37 54 Se 0.66666666666667 0.66666666666667 0.50000000000000 78.960 > 37 55 Er 0.22222222222222 0.11111111111111 0.35441418794922 167.259 > 55 56 Er 0.55555555555556 0.11111111111111 0.35441418794922 167.259 > 55 57 Er 0.88888888888889 0.11111111111111 0.35441418794922 167.259 > 55 58 Er 0.22222222222222 0.44444444444444 0.35441418794922 167.259 > 55 59 Er 0.55555555555556 0.44444444444444 0.35441418794922 167.259 > 55 60 Er 0.88888888888889 0.44444444444444 0.35441418794922 167.259 > 55 61 Er 0.22222222222222 0.77777777777778 0.35441418794922 167.259 > 55 62 Er 0.55555555555556 0.77777777777778 0.35441418794922 167.259 > 55 63 Er 0.88888888888889 0.77777777777778 0.35441418794922 167.259 > 55 64 Er 0.22222222222222 0.11111111111111 0.85441418794922 167.259 > 55 65 Er 0.55555555555556 0.11111111111111 0.85441418794922 167.259 > 55 66 Er 0.88888888888889 0.11111111111111 0.85441418794922 167.259 > 55 67 Er 0.22222222222222 0.44444444444444 0.85441418794922 167.259 > 55 68 Er 0.55555555555556 0.44444444444444 0.85441418794922 167.259 > 55 69 Er 0.88888888888889 0.44444444444444 0.85441418794922 167.259 > 55 70 Er 0.22222222222222 0.77777777777778 0.85441418794922 167.259 > 55 71 Er 0.55555555555556 0.77777777777778 0.85441418794922 167.259 > 55 72 Er 0.88888888888889 0.77777777777778 0.85441418794922 167.259 > 55 73 Er 0.11111111111111 0.22222222222222 0.14558581205078 167.259 > 73 74 Er 0.44444444444444 0.22222222222222 0.14558581205078 167.259 > 73 75 Er 0.77777777777778 0.22222222222222 0.14558581205078 167.259 > 73 76 Er 0.11111111111111 0.55555555555556 0.14558581205078 167.259 > 73 77 Er 0.44444444444444 0.55555555555556 0.14558581205078 167.259 > 73 78 Er 0.77777777777778 0.55555555555556 0.14558581205078 167.259 > 73 79 Er 0.11111111111111 0.88888888888889 0.14558581205078 167.259 > 73 80 Er 0.44444444444444 0.88888888888889 0.14558581205078 167.259 > 73 81 Er 0.77777777777778 0.88888888888889 0.14558581205078 167.259 > 73 82 Er 0.11111111111111 0.22222222222222 0.64558581205078 167.259 > 73 83 Er 0.44444444444444 0.22222222222222 0.64558581205078 167.259 > 73 84 Er 0.77777777777778 0.22222222222222 0.64558581205078 167.259 > 73 85 Er 0.11111111111111 0.55555555555556 0.64558581205078 167.259 > 73 86 Er 0.44444444444444 0.55555555555556 0.64558581205078 167.259 > 73 87 Er 0.77777777777778 0.55555555555556 0.64558581205078 167.259 > 73 88 Er 0.11111111111111 0.88888888888889 0.64558581205078 167.259 > 73 89 Er 0.44444444444444 0.88888888888889 0.64558581205078 167.259 > 73 90 Er 0.77777777777778 0.88888888888889 0.64558581205078 167.259 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.7826094 0.0000000 0.0000000 0.0000000 5.7826094 0.0000000 0.0000000 0.0000000 5.5968578 -------------------------- Born effective charges -------------------------- 1 O -2.6348960 -0.0000000 0.0000000 0.0000000 -2.6348960 0.0000000 0.0000000 0.0000000 -2.9329414 2 O -2.6348960 -0.0000000 0.0000000 0.0000000 -2.6348960 0.0000000 0.0000000 0.0000000 -2.9329414 3 Se -2.0655541 0.0000000 0.0000000 0.0000000 -2.0655541 0.0000000 0.0000000 0.0000000 -2.2402467 4 Er 3.6676731 0.0000000 0.0000000 0.0000000 3.6676731 0.0000000 0.0000000 0.0000000 4.0530647 5 Er 3.6676731 0.0000000 0.0000000 0.0000000 3.6676731 0.0000000 0.0000000 0.0000000 4.0530647 ---------------------------------------------------------------------------- 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 (xzx) -0.00000001 (xzx) -0.00000001 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:22:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:22:13]------------------------- 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 3.754196334465418 0.000000000000000 0.000000000000000 b -1.877098167232710 3.251229396441474 0.000000000000000 c 0.000000000000000 0.000000000000000 6.682669690000000 Atomic positions (fractional): 1 O 0.66666666666667 0.33333333333333 0.37409884051997 15.999 2 O 0.33333333333333 0.66666666666667 0.62590115948003 15.999 3 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 4 Er 0.66666666666667 0.33333333333333 0.70882837589843 167.259 5 Er 0.33333333333333 0.66666666666667 0.29117162410157 167.259 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.262589003396254 0.000000000000000 0.000000000000000 b -5.631294501698131 9.753688189324421 0.000000000000000 c 0.000000000000000 0.000000000000000 13.365339380000000 Atomic positions (fractional): 1 O 0.22222222222222 0.11111111111111 0.18704942025999 15.999 > 1 2 O 0.55555555555556 0.11111111111111 0.18704942025999 15.999 > 1 3 O 0.88888888888889 0.11111111111111 0.18704942025999 15.999 > 1 4 O 0.22222222222222 0.44444444444444 0.18704942025999 15.999 > 1 5 O 0.55555555555556 0.44444444444444 0.18704942025999 15.999 > 1 6 O 0.88888888888889 0.44444444444444 0.18704942025999 15.999 > 1 7 O 0.22222222222222 0.77777777777778 0.18704942025999 15.999 > 1 8 O 0.55555555555556 0.77777777777778 0.18704942025999 15.999 > 1 9 O 0.88888888888889 0.77777777777778 0.18704942025999 15.999 > 1 10 O 0.22222222222222 0.11111111111111 0.68704942025999 15.999 > 1 11 O 0.55555555555556 0.11111111111111 0.68704942025999 15.999 > 1 12 O 0.88888888888889 0.11111111111111 0.68704942025999 15.999 > 1 13 O 0.22222222222222 0.44444444444444 0.68704942025999 15.999 > 1 14 O 0.55555555555556 0.44444444444444 0.68704942025999 15.999 > 1 15 O 0.88888888888889 0.44444444444444 0.68704942025999 15.999 > 1 16 O 0.22222222222222 0.77777777777778 0.68704942025999 15.999 > 1 17 O 0.55555555555556 0.77777777777778 0.68704942025999 15.999 > 1 18 O 0.88888888888889 0.77777777777778 0.68704942025999 15.999 > 1 19 O 0.11111111111111 0.22222222222222 0.31295057974001 15.999 > 19 20 O 0.44444444444444 0.22222222222222 0.31295057974001 15.999 > 19 21 O 0.77777777777778 0.22222222222222 0.31295057974001 15.999 > 19 22 O 0.11111111111111 0.55555555555556 0.31295057974001 15.999 > 19 23 O 0.44444444444444 0.55555555555556 0.31295057974001 15.999 > 19 24 O 0.77777777777778 0.55555555555556 0.31295057974001 15.999 > 19 25 O 0.11111111111111 0.88888888888889 0.31295057974001 15.999 > 19 26 O 0.44444444444444 0.88888888888889 0.31295057974001 15.999 > 19 27 O 0.77777777777778 0.88888888888889 0.31295057974001 15.999 > 19 28 O 0.11111111111111 0.22222222222222 0.81295057974001 15.999 > 19 29 O 0.44444444444444 0.22222222222222 0.81295057974001 15.999 > 19 30 O 0.77777777777778 0.22222222222222 0.81295057974001 15.999 > 19 31 O 0.11111111111111 0.55555555555556 0.81295057974001 15.999 > 19 32 O 0.44444444444444 0.55555555555556 0.81295057974001 15.999 > 19 33 O 0.77777777777778 0.55555555555556 0.81295057974001 15.999 > 19 34 O 0.11111111111111 0.88888888888889 0.81295057974001 15.999 > 19 35 O 0.44444444444444 0.88888888888889 0.81295057974001 15.999 > 19 36 O 0.77777777777778 0.88888888888889 0.81295057974001 15.999 > 19 37 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 37 38 Se 0.33333333333333 0.00000000000000 0.00000000000000 78.960 > 37 39 Se 0.66666666666667 0.00000000000000 0.00000000000000 78.960 > 37 40 Se 0.00000000000000 0.33333333333333 0.00000000000000 78.960 > 37 41 Se 0.33333333333333 0.33333333333333 0.00000000000000 78.960 > 37 42 Se 0.66666666666667 0.33333333333333 0.00000000000000 78.960 > 37 43 Se 0.00000000000000 0.66666666666667 0.00000000000000 78.960 > 37 44 Se 0.33333333333333 0.66666666666667 0.00000000000000 78.960 > 37 45 Se 0.66666666666667 0.66666666666667 0.00000000000000 78.960 > 37 46 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 37 47 Se 0.33333333333333 0.00000000000000 0.50000000000000 78.960 > 37 48 Se 0.66666666666667 0.00000000000000 0.50000000000000 78.960 > 37 49 Se 0.00000000000000 0.33333333333333 0.50000000000000 78.960 > 37 50 Se 0.33333333333333 0.33333333333333 0.50000000000000 78.960 > 37 51 Se 0.66666666666667 0.33333333333333 0.50000000000000 78.960 > 37 52 Se 0.00000000000000 0.66666666666667 0.50000000000000 78.960 > 37 53 Se 0.33333333333333 0.66666666666667 0.50000000000000 78.960 > 37 54 Se 0.66666666666667 0.66666666666667 0.50000000000000 78.960 > 37 55 Er 0.22222222222222 0.11111111111111 0.35441418794922 167.259 > 55 56 Er 0.55555555555556 0.11111111111111 0.35441418794922 167.259 > 55 57 Er 0.88888888888889 0.11111111111111 0.35441418794922 167.259 > 55 58 Er 0.22222222222222 0.44444444444444 0.35441418794922 167.259 > 55 59 Er 0.55555555555556 0.44444444444444 0.35441418794922 167.259 > 55 60 Er 0.88888888888889 0.44444444444444 0.35441418794922 167.259 > 55 61 Er 0.22222222222222 0.77777777777778 0.35441418794922 167.259 > 55 62 Er 0.55555555555556 0.77777777777778 0.35441418794922 167.259 > 55 63 Er 0.88888888888889 0.77777777777778 0.35441418794922 167.259 > 55 64 Er 0.22222222222222 0.11111111111111 0.85441418794922 167.259 > 55 65 Er 0.55555555555556 0.11111111111111 0.85441418794922 167.259 > 55 66 Er 0.88888888888889 0.11111111111111 0.85441418794922 167.259 > 55 67 Er 0.22222222222222 0.44444444444444 0.85441418794922 167.259 > 55 68 Er 0.55555555555556 0.44444444444444 0.85441418794922 167.259 > 55 69 Er 0.88888888888889 0.44444444444444 0.85441418794922 167.259 > 55 70 Er 0.22222222222222 0.77777777777778 0.85441418794922 167.259 > 55 71 Er 0.55555555555556 0.77777777777778 0.85441418794922 167.259 > 55 72 Er 0.88888888888889 0.77777777777778 0.85441418794922 167.259 > 55 73 Er 0.11111111111111 0.22222222222222 0.14558581205078 167.259 > 73 74 Er 0.44444444444444 0.22222222222222 0.14558581205078 167.259 > 73 75 Er 0.77777777777778 0.22222222222222 0.14558581205078 167.259 > 73 76 Er 0.11111111111111 0.55555555555556 0.14558581205078 167.259 > 73 77 Er 0.44444444444444 0.55555555555556 0.14558581205078 167.259 > 73 78 Er 0.77777777777778 0.55555555555556 0.14558581205078 167.259 > 73 79 Er 0.11111111111111 0.88888888888889 0.14558581205078 167.259 > 73 80 Er 0.44444444444444 0.88888888888889 0.14558581205078 167.259 > 73 81 Er 0.77777777777778 0.88888888888889 0.14558581205078 167.259 > 73 82 Er 0.11111111111111 0.22222222222222 0.64558581205078 167.259 > 73 83 Er 0.44444444444444 0.22222222222222 0.64558581205078 167.259 > 73 84 Er 0.77777777777778 0.22222222222222 0.64558581205078 167.259 > 73 85 Er 0.11111111111111 0.55555555555556 0.64558581205078 167.259 > 73 86 Er 0.44444444444444 0.55555555555556 0.64558581205078 167.259 > 73 87 Er 0.77777777777778 0.55555555555556 0.64558581205078 167.259 > 73 88 Er 0.11111111111111 0.88888888888889 0.64558581205078 167.259 > 73 89 Er 0.44444444444444 0.88888888888889 0.64558581205078 167.259 > 73 90 Er 0.77777777777778 0.88888888888889 0.64558581205078 167.259 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.7826094 0.0000000 0.0000000 0.0000000 5.7826094 0.0000000 0.0000000 0.0000000 5.5968578 -------------------------- Born effective charges -------------------------- 1 O -2.6348960 -0.0000000 0.0000000 0.0000000 -2.6348960 0.0000000 0.0000000 0.0000000 -2.9329414 2 O -2.6348960 -0.0000000 0.0000000 0.0000000 -2.6348960 0.0000000 0.0000000 0.0000000 -2.9329414 3 Se -2.0655541 0.0000000 0.0000000 0.0000000 -2.0655541 0.0000000 0.0000000 0.0000000 -2.2402467 4 Er 3.6676731 0.0000000 0.0000000 0.0000000 3.6676731 0.0000000 0.0000000 0.0000000 4.0530647 5 Er 3.6676731 0.0000000 0.0000000 0.0000000 3.6676731 0.0000000 0.0000000 0.0000000 4.0530647 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (xzx) -0.00000001 (xzx) -0.00000001 (xxz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 15 15 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.96, Number of G-points: 313, Lambda: 0.24 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/165) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 3.140 ( 0.000 0.000 0.000) 0.000 3.140 ( 0.000 0.000 0.000) 0.000 4.125 ( 0.000 0.000 0.000) 0.000 4.125 ( 0.000 0.000 0.000) 0.000 5.399 ( 0.000 0.000 0.000) 0.000 5.733 ( 0.000 0.000 0.000) 0.000 10.985 ( 0.000 0.000 0.000) 0.000 10.985 ( 0.000 0.000 0.000) 0.000 12.650 ( 0.000 0.000 0.000) 0.000 13.205 ( 0.000 0.000 0.000) 0.000 13.205 ( 0.000 0.000 0.000) 0.000 14.154 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/165) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.455 ( 19.417 11.210 3.523) 22.695 0.635 ( 26.359 15.218 1.408) 30.469 0.985 ( 41.257 23.820 -2.668) 47.714 3.158 ( 1.477 0.853 -1.593) 2.334 3.247 ( 8.743 5.048 1.495) 10.205 4.137 ( 1.030 0.595 0.677) 1.368 4.699 ( 0.812 0.469 -0.572) 1.099 5.381 ( -1.522 -0.879 -1.088) 2.067 5.696 ( -2.939 -1.697 -0.048) 3.394 10.956 ( -2.495 -1.441 -1.507) 3.251 12.305 ( -20.782 -11.999 6.218) 24.790 13.196 ( -0.678 -0.391 1.299) 1.516 13.495 ( 14.927 8.618 -31.272) 35.708 13.943 ( -12.655 -7.306 13.970) 20.216 14.922 ( 11.706 6.758 10.483) 17.106 ======================= Grid point 2 (3/165) ======================= q-point: ( 0.13 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( 20.019 11.558 3.404) 23.366 1.239 ( 24.486 14.137 1.100) 28.295 1.944 ( 39.549 22.834 -2.459) 45.733 3.206 ( 2.446 1.412 -3.351) 4.382 3.529 ( 14.381 8.303 3.461) 16.963 4.175 ( 2.260 1.305 1.465) 2.993 4.714 ( 0.043 0.025 -2.211) 2.212 5.330 ( -2.701 -1.559 -2.134) 3.779 5.608 ( -4.102 -2.368 -0.237) 4.742 10.861 ( -5.711 -3.297 -2.499) 7.052 11.815 ( -19.674 -11.359 3.074) 22.925 13.181 ( -0.314 -0.181 2.172) 2.202 13.437 ( -17.078 -9.860 -32.559) 38.065 13.985 ( 13.461 7.771 15.401) 21.881 15.199 ( 11.049 6.379 13.167) 18.335 ======================= Grid point 3 (4/165) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( 20.178 11.650 3.655) 23.584 1.788 ( 21.781 12.575 0.898) 25.166 2.844 ( 36.012 20.792 -1.116) 41.598 3.268 ( 2.657 1.534 -5.266) 6.094 3.888 ( 14.900 8.602 6.754) 18.483 4.245 ( 3.559 2.055 2.269) 4.694 4.691 ( -1.722 -0.994 -7.753) 8.004 5.260 ( -2.962 -1.710 -2.410) 4.184 5.524 ( -2.593 -1.497 -0.253) 3.005 10.681 ( -9.480 -5.473 -2.659) 11.265 11.398 ( -15.244 -8.801 0.214) 17.604 12.988 ( -19.812 -11.439 -16.906) 28.446 13.191 ( 1.269 0.733 2.340) 2.761 14.283 ( 10.928 6.310 2.039) 12.783 15.432 ( 8.499 4.907 13.853) 16.977 ======================= Grid point 4 (5/165) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.868 ( 19.166 11.065 4.438) 22.571 2.267 ( 18.668 10.778 1.278) 21.594 3.327 ( 2.194 1.267 -7.034) 7.476 3.612 ( 27.017 15.598 4.840) 31.569 4.173 ( 8.352 4.822 7.789) 12.397 4.340 ( 4.402 2.542 2.772) 5.790 4.686 ( 3.162 1.826 -18.049) 18.415 5.203 ( -1.506 -0.869 -1.189) 2.106 5.490 ( -0.429 -0.248 0.396) 0.635 10.418 ( -12.399 -7.159 -2.132) 14.475 11.100 ( -9.807 -5.662 -1.678) 11.448 12.516 ( -19.929 -11.506 -10.242) 25.188 13.243 ( 3.077 1.776 1.910) 4.033 14.496 ( 7.167 4.138 -1.951) 8.502 15.601 ( 5.791 3.344 13.512) 15.076 ======================= Grid point 5 (6/165) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.294 ( 16.510 9.532 5.452) 19.829 2.671 ( 15.482 8.939 2.602) 18.065 3.368 ( 1.230 0.710 -8.111) 8.235 3.913 ( -2.083 -1.203 12.574) 12.802 4.445 ( 4.280 2.471 2.688) 5.625 4.460 ( 17.900 10.335 -4.928) 21.249 4.837 ( 7.178 4.144 -16.088) 18.097 5.215 ( 3.214 1.856 -1.232) 3.911 5.493 ( 0.562 0.324 2.179) 2.273 10.114 ( -12.749 -7.360 -1.386) 14.786 10.936 ( -4.091 -2.362 -2.599) 5.391 12.053 ( -18.992 -10.965 -5.615) 22.637 13.328 ( 3.865 2.232 1.267) 4.640 14.629 ( 4.192 2.420 -3.491) 5.968 15.709 ( 3.503 2.023 11.794) 12.468 ======================= Grid point 6 (7/165) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.635 ( 11.898 6.869 5.684) 14.868 3.001 ( 12.441 7.183 4.478) 15.047 3.383 ( -0.002 -0.001 -7.603) 7.603 3.756 ( -8.696 -5.021 2.951) 10.466 4.534 ( 3.090 1.784 1.953) 4.068 4.820 ( 9.862 5.694 -2.221) 11.602 4.964 ( 4.440 2.564 -7.187) 8.829 5.356 ( 7.197 4.155 -7.062) 10.906 5.516 ( 1.510 0.872 5.499) 5.769 9.842 ( -9.666 -5.581 -0.743) 11.186 10.908 ( 1.834 1.059 -2.692) 3.425 11.626 ( -16.771 -9.682 -2.115) 19.480 13.414 ( 3.138 1.811 0.686) 3.687 14.702 ( 2.081 1.201 -3.147) 3.959 15.771 ( 1.804 1.042 8.215) 8.475 ======================= Grid point 7 (8/165) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.837 ( 4.668 2.695 2.936) 6.138 3.258 ( 8.714 5.031 4.646) 11.082 3.374 ( -0.456 -0.263 -3.626) 3.664 3.551 ( -7.772 -4.487 -2.491) 9.314 4.585 ( 1.123 0.649 0.715) 1.481 4.922 ( 1.089 0.629 -1.382) 1.869 5.069 ( 2.888 1.667 -0.947) 3.467 5.466 ( 1.721 0.994 -4.244) 4.686 5.575 ( 2.559 1.478 3.138) 4.311 9.680 ( -3.618 -2.089 -0.233) 4.184 11.022 ( 7.723 4.459 -1.987) 9.137 11.271 ( -12.939 -7.470 0.407) 14.946 13.467 ( 1.196 0.691 0.214) 1.398 14.733 ( 0.612 0.353 -1.255) 1.440 15.798 ( 0.549 0.317 2.963) 3.030 ======================= Grid point 16 (9/165) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( 11.722 20.303 0.000) 23.444 1.084 ( 14.523 25.155 0.000) 29.047 1.687 ( 23.006 39.848 0.000) 46.012 3.198 ( 1.658 2.872 0.000) 3.316 3.434 ( 7.286 12.619 0.000) 14.571 4.166 ( 1.328 2.301 0.000) 2.656 4.710 ( 0.160 0.278 0.000) 0.320 5.346 ( -1.442 -2.497 0.000) 2.884 5.633 ( -2.348 -4.066 0.000) 4.695 10.898 ( -2.540 -4.400 0.000) 5.081 11.951 ( -11.653 -20.184 0.000) 23.306 13.075 ( -4.333 -7.505 0.000) 8.666 13.694 ( -7.543 -13.066 0.000) 15.087 13.856 ( 10.608 18.374 0.000) 21.216 15.114 ( 6.082 10.535 0.000) 12.165 ======================= Grid point 17 (10/165) ======================= q-point: ( 0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( 15.018 18.817 1.848) 24.147 1.603 ( 17.127 20.066 0.543) 26.387 2.525 ( 28.625 32.003 -0.995) 42.948 3.267 ( 1.667 4.304 -2.702) 5.349 3.735 ( 11.928 11.005 3.063) 16.516 4.235 ( 2.492 4.883 1.247) 5.622 4.697 ( -0.948 -1.911 -2.843) 3.554 5.284 ( -2.280 -2.858 -1.345) 3.896 5.548 ( -2.564 -3.048 -0.159) 3.986 10.768 ( -6.333 -5.913 -1.458) 8.787 11.541 ( -13.339 -14.464 0.677) 19.687 12.889 ( -2.789 -18.796 -4.806) 19.600 13.433 ( -11.689 0.286 -5.068) 12.744 14.214 ( 9.472 14.325 2.175) 17.310 15.323 ( 7.853 5.245 7.818) 12.260 ======================= Grid point 18 (11/165) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.706 ( 15.691 17.570 2.963) 23.742 2.089 ( 16.448 16.092 0.782) 23.024 3.320 ( 22.370 21.268 0.027) 30.867 3.341 ( 5.613 8.542 -4.063) 10.999 4.036 ( 11.039 5.374 6.087) 13.704 4.353 ( 2.302 8.504 4.378) 9.837 4.654 ( 0.367 -2.397 -12.090) 12.331 5.216 ( -1.879 -2.486 -1.353) 3.397 5.494 ( -0.944 -1.311 0.030) 1.616 10.550 ( -10.328 -7.355 -1.757) 12.800 11.203 ( -10.382 -9.822 -0.765) 14.312 12.573 ( -8.396 -22.224 -7.648) 24.958 13.320 ( -4.978 5.747 0.076) 7.603 14.477 ( 4.926 12.100 -1.666) 13.170 15.493 ( 7.731 0.960 11.147) 13.600 ======================= Grid point 19 (12/165) ======================= q-point: ( 0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.148 ( 14.504 15.666 4.173) 21.753 2.513 ( 14.560 12.819 1.511) 19.458 3.388 ( -0.342 4.083 -6.780) 7.922 3.895 ( 9.522 10.338 12.169) 18.591 4.260 ( 12.924 6.348 -2.305) 14.582 4.447 ( 1.198 6.362 3.391) 7.308 4.747 ( 7.956 4.426 -17.081) 19.356 5.183 ( 0.840 -0.986 -0.432) 1.366 5.482 ( 0.427 -0.603 1.090) 1.317 10.263 ( -12.539 -8.018 -1.346) 14.944 10.978 ( -5.639 -6.116 -1.999) 8.556 12.168 ( -12.100 -19.995 -5.945) 24.115 13.344 ( -0.110 6.368 1.224) 6.485 14.642 ( 1.310 9.536 -3.910) 10.389 15.617 ( 6.703 -1.667 11.775) 13.652 ======================= Grid point 20 (13/165) ======================= q-point: ( 0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.528 ( 11.442 12.742 5.260) 17.915 2.867 ( 12.152 9.912 2.714) 15.914 3.405 ( -1.274 1.882 -6.804) 7.174 3.892 ( -8.399 0.815 6.824) 10.852 4.503 ( 4.167 3.549 2.136) 5.875 4.689 ( 13.419 10.677 -3.042) 17.416 4.913 ( 4.784 3.212 -10.869) 12.302 5.256 ( 6.996 2.006 -3.553) 8.099 5.491 ( 1.308 -0.650 3.494) 3.787 9.966 ( -11.403 -7.127 -0.802) 13.471 10.880 ( -0.041 -3.030 -2.546) 3.958 11.753 ( -12.800 -17.075 -3.124) 21.567 13.423 ( 1.078 6.560 1.018) 6.725 14.728 ( -0.756 6.663 -4.257) 7.943 15.700 ( 5.225 -2.781 9.841) 11.484 ======================= Grid point 21 (14/165) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.800 ( 6.212 8.861 4.850) 11.858 3.143 ( 9.395 6.110 2.786) 11.548 3.381 ( -1.735 -1.058 -4.010) 4.495 3.737 ( -10.904 4.553 -0.696) 11.837 4.586 ( 1.346 3.294 1.444) 3.841 4.908 ( 2.789 3.034 -2.124) 4.636 5.019 ( 4.837 2.555 -2.686) 6.094 5.409 ( 5.848 0.779 -7.614) 9.632 5.525 ( 3.381 -0.044 5.847) 6.754 9.740 ( -6.723 -4.407 -0.363) 8.047 10.917 ( 6.121 -0.377 -2.341) 6.564 11.378 ( -11.180 -13.716 -0.552) 17.704 13.499 ( -0.351 6.304 0.544) 6.337 14.761 ( -1.480 4.213 -2.717) 5.227 15.748 ( 3.604 -3.162 5.596) 7.369 ======================= Grid point 22 (15/165) ======================= q-point: ( 0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.906 ( -2.236 3.873 -0.000) 4.472 3.295 ( 2.347 -4.065 0.000) 4.694 3.332 ( -0.600 1.040 0.000) 1.200 3.648 ( -6.714 11.628 -0.000) 13.427 4.615 ( -1.280 2.217 -0.000) 2.560 4.937 ( -0.471 0.816 -0.000) 0.942 5.082 ( 0.259 -0.449 -0.000) 0.519 5.455 ( 1.126 -1.950 -0.000) 2.252 5.572 ( 1.060 -1.835 0.000) 2.119 9.655 ( 0.235 -0.407 0.000) 0.470 11.087 ( 2.982 -5.165 -0.000) 5.964 11.090 ( 1.664 -2.882 0.000) 3.328 13.530 ( -2.987 5.174 -0.000) 5.974 14.769 ( -1.792 3.103 0.000) 3.583 15.763 ( 2.126 -3.683 -0.000) 4.253 ======================= Grid point 33 (16/165) ======================= q-point: ( 0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.660 ( 12.203 21.136 0.000) 24.406 2.024 ( 11.788 20.418 0.000) 23.577 3.203 ( 19.063 33.019 0.000) 38.127 3.364 ( 2.679 4.640 0.000) 5.357 3.954 ( 5.709 9.888 0.000) 11.418 4.384 ( 5.470 9.475 0.000) 10.940 4.633 ( -2.275 -3.940 0.000) 4.550 5.220 ( -1.814 -3.142 0.000) 3.628 5.496 ( -1.087 -1.883 0.000) 2.175 10.609 ( -5.587 -9.676 0.000) 11.173 11.250 ( -7.754 -13.430 0.000) 15.508 12.508 ( -10.580 -18.324 0.000) 21.159 13.411 ( -0.704 -1.220 0.000) 1.409 14.513 ( 7.854 13.603 0.000) 15.707 15.412 ( 2.060 3.568 0.000) 4.120 ======================= Grid point 34 (17/165) ======================= q-point: ( 0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.090 ( 12.511 19.246 1.534) 23.006 2.426 ( 11.979 16.505 0.475) 20.400 3.438 ( 0.285 4.009 -2.893) 4.952 3.829 ( 16.018 23.374 4.244) 28.652 4.138 ( 7.135 5.358 0.099) 8.923 4.525 ( -2.716 4.870 7.861) 9.637 4.645 ( 8.638 4.869 -13.159) 16.476 5.166 ( -0.774 -2.169 -0.212) 2.313 5.471 ( -0.218 -1.026 0.321) 1.097 10.372 ( -9.421 -10.155 -0.542) 13.863 11.008 ( -6.199 -8.942 -0.748) 10.907 12.131 ( -9.467 -20.635 -2.497) 22.840 13.414 ( -0.303 4.163 0.446) 4.198 14.744 ( 2.385 13.024 -3.014) 13.579 15.476 ( 4.761 -2.330 6.231) 8.181 ======================= Grid point 35 (18/165) ======================= q-point: ( 0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.482 ( 10.720 16.170 3.156) 19.656 2.782 ( 10.720 13.344 0.939) 17.143 3.450 ( -1.725 0.927 -3.879) 4.345 4.061 ( -5.203 8.334 8.622) 13.072 4.416 ( 11.787 6.309 -1.908) 13.505 4.612 ( 7.027 10.535 -1.050) 12.707 4.856 ( 6.523 5.571 -9.532) 12.824 5.169 ( 3.370 -0.143 -0.600) 3.426 5.462 ( 0.562 -1.430 1.676) 2.274 10.085 ( -10.899 -9.452 -0.434) 14.433 10.855 ( -2.338 -5.728 -1.639) 6.400 11.752 ( -9.609 -19.847 -2.384) 22.180 13.483 ( 1.087 7.266 0.936) 7.406 14.860 ( -3.052 11.112 -5.515) 12.775 15.540 ( 7.035 -5.555 9.070) 12.752 ======================= Grid point 36 (19/165) ======================= q-point: ( 0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.790 ( 7.343 12.189 4.832) 15.028 3.070 ( 7.815 9.737 -0.078) 12.485 3.404 ( -2.327 -2.063 -2.389) 3.922 4.002 ( -10.099 10.097 1.398) 14.349 4.588 ( 3.795 4.753 1.902) 6.373 4.876 ( 6.813 7.264 -1.572) 10.082 4.969 ( 3.159 2.240 -5.001) 6.325 5.288 ( 7.885 0.818 -5.652) 9.736 5.465 ( 2.050 -1.863 4.416) 5.213 9.820 ( -8.554 -7.140 -0.219) 11.145 10.813 ( 2.965 -3.476 -2.037) 5.002 11.394 ( -8.968 -17.096 -0.970) 19.330 13.584 ( 0.398 8.847 0.878) 8.900 14.879 ( -4.988 7.641 -4.778) 10.300 15.607 ( 6.807 -5.987 7.254) 11.610 ======================= Grid point 37 (20/165) ======================= q-point: ( 0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.981 ( 1.569 8.446 3.905) 9.437 3.222 ( 2.305 0.583 -4.000) 4.654 3.361 ( -0.659 0.857 1.889) 2.176 3.940 ( -10.308 14.003 -0.816) 17.407 4.669 ( -0.344 4.713 0.904) 4.812 4.956 ( -0.139 1.892 -1.029) 2.158 5.054 ( 2.783 0.592 -0.658) 2.920 5.389 ( 3.741 -2.478 -3.917) 5.956 5.504 ( 3.814 -2.290 2.913) 5.318 9.660 ( -2.820 -3.404 -0.065) 4.421 10.890 ( 8.895 -2.254 -1.668) 9.326 11.099 ( -6.598 -12.718 0.579) 14.339 13.658 ( -2.643 8.685 0.368) 9.086 14.863 ( -3.964 5.517 -1.813) 7.031 15.650 ( 4.882 -6.177 2.663) 8.312 ======================= Grid point 49 (21/165) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.471 ( 9.990 17.304 0.000) 19.980 2.757 ( 8.998 15.585 0.000) 17.996 3.472 ( -0.506 -0.876 0.000) 1.012 4.242 ( 8.200 14.202 0.000) 16.400 4.247 ( 3.467 6.004 0.000) 6.933 4.613 ( 4.590 7.951 0.000) 9.181 4.820 ( 5.056 8.757 0.000) 10.112 5.139 ( -0.034 -0.059 0.000) 0.068 5.448 ( -0.700 -1.213 0.000) 1.401 10.137 ( -7.205 -12.479 0.000) 14.410 10.847 ( -3.757 -6.507 0.000) 7.513 11.729 ( -10.745 -18.611 0.000) 21.491 13.513 ( 3.295 5.708 0.000) 6.591 14.979 ( 5.246 9.086 0.000) 10.492 15.416 ( -1.644 -2.848 0.000) 3.289 ======================= Grid point 50 (22/165) ======================= q-point: ( 0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.784 ( 7.697 12.829 2.012) 15.096 3.056 ( 7.561 13.126 -0.508) 15.156 3.416 ( -2.387 -3.664 -0.694) 4.427 4.280 ( -7.124 12.481 2.029) 14.514 4.512 ( 10.303 3.981 0.094) 11.046 4.836 ( 6.907 9.778 -0.964) 12.010 4.951 ( 2.363 3.341 -2.861) 4.993 5.183 ( 4.283 1.502 -1.550) 4.796 5.422 ( 0.034 -2.360 1.546) 2.821 9.881 ( -7.838 -10.125 -0.035) 12.805 10.751 ( -0.631 -4.247 -0.843) 4.376 11.371 ( -8.789 -17.107 -0.477) 19.239 13.645 ( 3.041 8.530 0.478) 9.068 15.076 ( -5.583 9.533 -5.505) 12.344 15.402 ( 6.840 -7.545 6.427) 12.042 ======================= Grid point 51 (23/165) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.007 ( 5.094 8.658 4.510) 11.011 3.241 ( -0.723 4.865 -7.258) 8.768 3.362 ( 1.444 0.415 4.033) 4.304 4.271 ( -9.410 14.993 -0.315) 17.704 4.697 ( 4.475 5.759 1.770) 7.505 4.978 ( 0.676 2.756 -0.974) 3.000 5.006 ( 2.965 1.032 -1.355) 3.419 5.284 ( 5.171 -0.974 -4.834) 7.145 5.413 ( 2.495 -3.358 3.676) 5.569 9.678 ( -4.702 -6.399 0.002) 7.941 10.744 ( 4.144 -2.975 -1.218) 5.245 11.075 ( -6.408 -13.675 0.143) 15.102 13.775 ( 0.502 9.434 0.525) 9.462 15.025 ( -7.405 6.330 -3.851) 10.476 15.468 ( 7.644 -7.172 4.449) 11.387 ======================= Grid point 52 (24/165) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.129 ( -2.895 5.014 -0.000) 5.790 3.195 ( 0.610 -1.057 0.000) 1.220 3.412 ( -1.604 2.778 -0.000) 3.207 4.263 ( -9.556 16.552 -0.000) 19.113 4.771 ( -2.762 4.784 -0.000) 5.524 4.990 ( -0.800 1.385 -0.000) 1.599 5.038 ( 1.304 -2.258 0.000) 2.608 5.322 ( 2.078 -3.600 -0.000) 4.157 5.427 ( 2.882 -4.992 0.000) 5.764 9.601 ( 1.301 -2.254 0.000) 2.602 10.810 ( 3.499 -6.060 0.000) 6.998 10.902 ( 3.052 -5.286 -0.000) 6.104 13.832 ( -4.428 7.670 -0.000) 8.857 14.986 ( -3.825 6.626 0.000) 7.651 15.501 ( 4.686 -8.116 0.000) 9.372 ======================= Grid point 66 (25/165) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.002 ( 4.933 8.544 0.000) 9.866 3.301 ( 5.800 10.046 0.000) 11.601 3.328 ( -2.504 -4.336 0.000) 5.007 4.507 ( 4.050 7.015 0.000) 8.100 4.623 ( 4.954 8.580 0.000) 9.907 4.975 ( 1.947 3.372 0.000) 3.893 4.996 ( 0.757 1.310 0.000) 1.513 5.226 ( 1.410 2.442 0.000) 2.820 5.369 ( -1.538 -2.663 0.000) 3.075 9.688 ( -4.670 -8.089 0.000) 9.341 10.691 ( -0.768 -1.330 0.000) 1.536 11.059 ( -7.536 -13.052 0.000) 15.071 13.820 ( 4.643 8.043 0.000) 9.287 15.237 ( 1.798 3.115 0.000) 3.597 15.250 ( -2.288 -3.963 0.000) 4.576 ======================= Grid point 67 (26/165) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.142 ( 3.519 4.595 2.340) 6.243 3.238 ( -3.710 -1.954 -2.993) 5.151 3.451 ( 1.686 4.870 0.854) 5.224 4.578 ( -6.560 14.137 -0.410) 15.590 4.818 ( 5.806 5.600 1.395) 8.186 4.980 ( -0.330 -3.999 -0.871) 4.106 5.011 ( -0.130 0.910 -0.175) 0.936 5.265 ( 1.337 -0.591 -2.007) 2.483 5.326 ( 1.502 -4.780 1.765) 5.312 9.570 ( -1.336 -3.899 0.007) 4.121 10.702 ( 3.051 -0.789 -0.364) 3.172 10.845 ( -3.558 -8.558 0.213) 9.270 13.947 ( 0.299 6.662 0.115) 6.669 15.135 ( -6.232 4.477 -1.540) 7.826 15.327 ( 6.085 -6.225 1.576) 8.847 ======================= Grid point 82 (27/165) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.203 ( -0.885 -1.532 0.000) 1.769 3.203 ( 0.885 1.532 0.000) 1.769 3.505 ( -0.000 -0.000 0.000) 0.000 4.823 ( -4.432 -7.676 0.000) 8.864 4.823 ( 4.432 7.676 0.000) 8.864 4.909 ( -0.000 -0.000 0.000) 0.000 5.020 ( -0.000 -0.000 0.000) 0.000 5.260 ( -0.068 -0.117 0.000) 0.135 5.260 ( 0.068 0.117 0.000) 0.135 9.528 ( -0.000 -0.000 0.000) 0.000 10.725 ( -1.636 -2.834 0.000) 3.273 10.725 ( 1.636 2.834 0.000) 3.273 14.020 ( -0.000 -0.000 0.000) 0.000 15.220 ( -2.145 -3.715 0.000) 4.289 15.220 ( 2.145 3.715 0.000) 4.289 ======================= Grid point 241 (28/165) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( 0.000 -0.000 29.479) 29.479 0.644 ( 0.000 -0.000 29.479) 29.479 1.043 ( -0.000 -0.000 48.173) 48.173 3.049 ( -0.000 0.000 -8.293) 8.293 3.049 ( 0.000 0.000 -8.293) 8.293 4.144 ( 0.000 -0.000 1.533) 1.533 4.144 ( 0.000 -0.000 1.533) 1.533 5.459 ( 0.000 0.000 -22.378) 22.378 6.762 ( 0.000 -0.000 9.972) 9.972 11.031 ( -0.000 -0.000 4.085) 4.085 11.031 ( 0.000 -0.000 4.085) 4.085 13.172 ( 0.000 0.000 -2.946) 2.946 13.172 ( 0.000 -0.000 -2.946) 2.946 14.152 ( -0.000 0.000 -0.100) 0.100 16.588 ( -0.000 -0.000 1.272) 1.272 ======================= Grid point 242 (29/165) ======================= q-point: ( 0.07 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( 15.951 9.209 17.472) 25.387 0.830 ( 12.192 7.039 24.727) 28.453 1.470 ( 27.655 15.967 34.576) 47.067 3.039 ( 0.376 0.217 -9.220) 9.230 3.190 ( 10.247 5.916 -7.019) 13.757 4.166 ( 1.430 0.826 1.732) 2.393 4.336 ( 11.273 6.509 -9.168) 15.921 5.383 ( -6.027 -3.480 -18.505) 19.770 6.161 ( -26.658 -15.391 28.425) 41.899 10.969 ( -3.895 -2.249 2.672) 5.231 11.690 ( 24.600 14.203 -23.531) 36.886 13.009 ( -11.681 -6.744 -6.144) 14.822 13.190 ( 0.484 0.279 -1.773) 1.859 14.250 ( 5.807 3.353 3.041) 7.363 15.905 ( -28.251 -16.311 35.952) 48.546 ======================= Grid point 243 (30/165) ======================= q-point: ( 0.13 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.176 ( 16.503 9.528 18.250) 26.386 1.255 ( 23.289 13.446 4.175) 27.214 2.192 ( 32.191 18.586 21.158) 42.771 3.062 ( 1.467 0.847 -9.712) 9.859 3.509 ( 16.003 9.239 -5.607) 19.310 4.213 ( 2.591 1.496 1.748) 3.465 4.539 ( 4.966 2.867 -8.509) 10.261 5.227 ( -5.671 -3.274 -11.665) 13.377 5.744 ( -11.348 -6.551 12.210) 17.910 10.845 ( -6.694 -3.865 1.083) 7.805 11.814 ( -10.171 -5.872 -1.602) 11.853 12.735 ( -10.430 -6.022 -23.256) 26.189 13.200 ( 0.500 0.289 -0.508) 0.769 14.370 ( 4.777 2.758 12.025) 13.230 15.630 ( 0.415 0.239 21.992) 21.997 ======================= Grid point 244 (31/165) ======================= q-point: ( 0.20 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.592 ( 18.288 10.559 13.479) 25.053 1.794 ( 21.806 12.590 1.124) 25.204 2.961 ( 32.219 18.601 10.168) 38.567 3.103 ( 1.918 1.107 -9.711) 9.960 3.915 ( 17.566 10.142 -5.319) 20.970 4.288 ( 3.661 2.114 1.508) 4.488 4.551 ( -3.827 -2.209 -3.138) 5.420 5.156 ( -0.472 -0.273 -7.027) 7.048 5.542 ( -6.044 -3.489 1.921) 7.238 10.650 ( -9.716 -5.609 -0.042) 11.219 11.451 ( -16.944 -9.783 5.162) 20.235 12.483 ( -11.479 -6.627 -24.494) 27.850 13.222 ( 1.506 0.869 0.424) 1.790 14.486 ( 4.804 2.774 11.576) 12.836 15.728 ( 5.563 3.212 12.289) 13.866 ======================= Grid point 245 (32/165) ======================= q-point: ( 0.27 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.026 ( 17.995 10.389 9.789) 22.969 2.278 ( 19.037 10.991 0.383) 21.985 3.150 ( 2.073 1.197 -8.917) 9.233 3.687 ( 27.990 16.160 0.791) 32.330 4.288 ( 9.483 5.475 -13.815) 17.628 4.381 ( 4.106 2.370 0.916) 4.828 4.417 ( -2.254 -1.301 10.756) 11.066 5.163 ( 0.505 0.292 -2.341) 2.413 5.468 ( -0.088 -0.051 -1.876) 1.879 10.390 ( -11.996 -6.926 -0.329) 13.856 11.096 ( -12.328 -7.118 1.402) 14.304 12.187 ( -13.347 -7.706 -17.370) 23.222 13.274 ( 2.855 1.648 0.810) 3.395 14.587 ( 3.660 2.113 8.058) 9.099 15.843 ( 3.705 2.139 8.179) 9.230 ======================= Grid point 246 (33/165) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.422 ( 14.846 8.571 5.701) 18.066 2.697 ( 16.372 9.452 -0.076) 18.904 3.204 ( 2.646 1.527 -6.304) 7.005 4.006 ( -7.597 -4.386 -7.714) 11.682 4.419 ( 18.397 10.622 0.406) 21.247 4.474 ( 3.538 2.043 -0.041) 4.085 4.642 ( 10.433 6.024 2.166) 12.240 5.193 ( 2.514 1.451 -0.403) 2.931 5.518 ( 3.725 2.151 0.587) 4.341 10.099 ( -12.085 -6.977 0.100) 13.955 10.884 ( -5.461 -3.153 -1.983) 6.610 11.860 ( -14.130 -8.158 -10.895) 19.619 13.351 ( 3.480 2.009 0.771) 4.092 14.661 ( 2.733 1.578 5.460) 6.306 15.894 ( 0.621 0.359 4.852) 4.905 ======================= Grid point 247 (34/165) ======================= q-point: ( 0.40 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.698 ( 7.813 4.511 -0.926) 9.070 3.053 ( 13.661 7.887 -0.596) 15.786 3.288 ( 4.607 2.660 -0.036) 5.320 3.730 ( -12.986 -7.498 -3.963) 15.510 4.541 ( 1.974 1.140 -1.303) 2.625 4.789 ( 8.286 4.784 -7.410) 12.102 4.871 ( 11.105 6.411 4.975) 13.754 5.280 ( 4.193 2.421 -0.031) 4.842 5.626 ( 5.089 2.938 5.116) 7.791 9.843 ( -9.040 -5.219 0.825) 10.471 10.839 ( 1.679 0.969 -3.422) 3.933 11.530 ( -13.414 -7.745 -6.200) 16.684 13.428 ( 2.767 1.598 0.554) 3.243 14.721 ( 2.416 1.395 4.470) 5.269 15.874 ( -2.219 -1.281 1.074) 2.779 ======================= Grid point 248 (35/165) ======================= q-point: ( 0.47 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.782 ( -0.343 -0.198 -6.982) 6.993 3.331 ( 7.722 4.458 -6.894) 11.271 3.415 ( 5.609 3.239 6.584) 9.236 3.436 ( -9.683 -5.591 1.842) 11.332 4.563 ( -0.175 -0.101 -2.733) 2.741 4.906 ( 3.348 1.933 -2.075) 4.387 5.075 ( 5.070 2.927 1.503) 6.045 5.362 ( 2.368 1.367 -1.695) 3.217 5.730 ( 2.786 1.608 8.421) 9.015 9.694 ( -3.161 -1.825 1.443) 3.925 10.958 ( 8.061 4.654 -4.138) 10.186 11.241 ( -10.441 -6.028 -2.410) 12.294 13.473 ( 0.863 0.498 0.303) 1.041 14.777 ( 2.269 1.310 4.974) 5.622 15.796 ( -4.240 -2.448 -3.154) 5.824 ======================= Grid point 249 (36/165) ======================= q-point: (-0.47 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.702 ( -6.130 -3.539 -8.014) 10.693 3.140 ( -11.146 -6.435 -8.000) 15.154 3.525 ( 3.227 1.863 8.860) 9.612 3.548 ( 6.334 3.657 0.427) 7.327 4.533 ( -2.258 -1.303 -4.017) 4.788 4.971 ( 2.232 1.289 0.968) 2.753 5.113 ( -1.859 -1.073 3.358) 3.986 5.391 ( 0.378 0.218 -4.436) 4.458 5.724 ( -3.631 -2.097 10.326) 11.145 9.703 ( 3.904 2.254 1.735) 4.831 11.017 ( -5.702 -3.292 -3.663) 7.535 11.244 ( 13.283 7.669 -0.564) 15.349 13.465 ( -1.548 -0.894 0.035) 1.788 14.825 ( 1.642 0.948 6.706) 6.969 15.682 ( -5.228 -3.018 -7.337) 9.501 ======================= Grid point 250 (37/165) ======================= q-point: (-0.40 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.502 ( -10.547 -6.089 -5.914) 13.539 2.878 ( -11.234 -6.486 -6.924) 14.704 3.561 ( -0.161 -0.093 8.211) 8.213 3.647 ( 1.951 1.126 -5.054) 5.533 4.461 ( -3.658 -2.112 -4.623) 6.263 4.941 ( -9.040 -5.219 7.522) 12.867 5.058 ( 1.595 0.921 1.230) 2.215 5.390 ( -0.663 -0.383 -5.760) 5.811 5.566 ( -8.938 -5.161 11.414) 15.388 9.871 ( 9.930 5.733 1.755) 11.599 10.934 ( -0.866 -0.500 -0.766) 1.260 11.619 ( 17.638 10.183 -2.355) 20.502 13.402 ( -3.588 -2.072 -0.307) 4.155 14.847 ( 0.025 0.014 9.513) 9.513 15.556 ( -5.295 -3.057 -10.799) 12.410 ======================= Grid point 251 (38/165) ======================= q-point: (-0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.209 ( -14.040 -8.106 -2.195) 16.360 2.590 ( -13.451 -7.766 -4.486) 16.167 3.522 ( -2.981 -1.721 5.629) 6.598 3.635 ( -3.305 -1.908 -11.791) 12.393 4.368 ( -4.053 -2.340 -4.116) 6.233 4.608 ( -17.985 -10.384 8.230) 22.339 5.125 ( 2.905 1.677 5.313) 6.284 5.271 ( -9.910 -5.722 6.087) 12.962 5.428 ( -0.920 -0.531 -2.255) 2.493 10.151 ( 13.224 7.635 1.840) 15.380 10.980 ( 4.702 2.715 1.170) 5.554 12.062 ( 19.542 11.283 -4.637) 23.037 13.304 ( -4.486 -2.590 -0.823) 5.245 14.818 ( -2.544 -1.469 13.320) 13.641 15.434 ( -5.026 -2.902 -12.736) 13.996 ======================= Grid point 252 (39/165) ======================= q-point: (-0.27 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.847 ( -16.374 -9.454 2.382) 19.057 2.228 ( -17.290 -9.982 -1.495) 20.020 3.428 ( -4.704 -2.716 1.908) 5.757 3.454 ( -13.245 -7.647 -10.323) 18.451 4.138 ( -20.166 -11.643 4.735) 23.762 4.277 ( -3.509 -2.026 -2.655) 4.845 5.014 ( -9.159 -5.288 11.441) 15.580 5.198 ( 1.071 0.618 -2.130) 2.463 5.453 ( 3.156 1.822 -2.082) 4.198 10.470 ( 13.144 7.589 2.376) 15.362 11.151 ( 9.545 5.511 2.530) 11.308 12.531 ( 19.813 11.439 -8.432) 24.383 13.203 ( -3.823 -2.207 -1.619) 4.702 14.726 ( -5.204 -3.005 18.358) 19.316 15.314 ( -5.175 -2.988 -12.258) 13.637 ======================= Grid point 253 (40/165) ======================= q-point: (-0.20 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( -17.121 -9.885 7.594) 21.178 1.773 ( -20.993 -12.120 1.327) 24.277 2.970 ( -26.937 -15.552 6.927) 31.866 3.309 ( -5.188 -2.995 -1.828) 6.263 3.713 ( -15.741 -9.088 -6.703) 19.373 4.206 ( -2.435 -1.406 -0.973) 2.975 4.825 ( -7.191 -4.152 4.490) 9.439 5.208 ( 0.551 0.318 -7.891) 7.917 5.575 ( 6.789 3.920 4.333) 8.957 10.750 ( 10.152 5.861 3.417) 12.210 11.417 ( 12.398 7.158 1.459) 14.390 12.976 ( 16.752 9.672 -14.764) 24.334 13.134 ( -1.840 -1.062 -2.637) 3.386 14.581 ( -6.690 -3.862 24.590) 25.775 15.196 ( -4.044 -2.335 -6.623) 8.104 ======================= Grid point 254 (41/165) ======================= q-point: (-0.13 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( -15.587 -8.999 14.123) 22.878 1.252 ( -22.258 -12.850 6.395) 26.484 2.252 ( -32.223 -18.604 21.387) 42.917 3.192 ( -4.536 -2.619 -4.793) 7.100 3.375 ( -12.783 -7.380 -10.178) 17.929 4.162 ( -1.309 -0.756 0.323) 1.546 4.638 ( -9.296 -5.367 -4.583) 11.671 5.261 ( 4.255 2.456 -12.199) 13.151 5.774 ( 10.702 6.179 13.591) 18.369 10.940 ( 5.775 3.334 4.451) 8.017 11.688 ( 8.559 4.941 -6.924) 12.067 13.117 ( 0.332 0.191 -3.468) 3.489 13.244 ( 3.871 2.235 -21.539) 21.998 14.424 ( -6.581 -3.800 20.602) 21.959 15.215 ( 9.225 5.326 16.962) 20.029 ======================= Grid point 255 (42/165) ======================= q-point: (-0.07 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( -9.817 -5.668 23.201) 25.822 0.786 ( -14.517 -8.381 20.533) 26.507 1.503 ( -29.579 -17.078 34.053) 48.230 3.100 ( -3.079 -1.778 -6.877) 7.742 3.128 ( -7.457 -4.305 -9.497) 12.819 4.142 ( -0.369 -0.213 1.112) 1.191 4.368 ( -13.189 -7.614 -8.168) 17.281 5.388 ( 5.346 3.087 -18.560) 19.560 6.170 ( 25.725 14.852 28.307) 41.032 11.027 ( 1.756 1.014 4.763) 5.177 11.622 ( -20.298 -11.719 -24.349) 33.796 13.140 ( 1.378 0.796 -3.605) 3.941 13.191 ( -3.754 -2.167 -9.270) 10.234 14.257 ( -7.118 -4.109 2.995) 8.747 15.791 ( 39.866 23.017 39.483) 60.646 ======================= Grid point 257 (43/165) ======================= q-point: ( 0.07 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( 13.600 13.781 17.104) 25.834 1.111 ( 12.356 21.789 8.449) 26.435 2.016 ( 16.160 32.890 24.621) 44.148 3.102 ( -2.049 5.263 -8.534) 10.233 3.361 ( 11.437 10.740 -6.975) 17.170 4.175 ( 2.530 0.775 0.834) 2.774 4.540 ( 2.369 10.433 -7.832) 13.258 5.278 ( -4.339 -5.409 -13.340) 15.035 5.836 ( -8.703 -12.890 16.993) 23.036 10.931 ( -6.063 -3.061 2.877) 7.377 11.795 ( 2.605 -6.400 -9.851) 12.033 12.914 ( -16.539 -4.103 -11.988) 20.834 13.261 ( -0.992 5.231 -9.240) 10.664 14.361 ( 1.944 7.013 12.216) 14.220 15.478 ( 6.690 -17.411 26.775) 32.631 ======================= Grid point 258 (44/165) ======================= q-point: ( 0.13 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.428 ( 15.278 14.999 14.227) 25.706 1.603 ( 17.420 19.392 1.605) 26.117 2.689 ( 23.559 27.617 13.496) 38.728 3.134 ( -0.976 5.885 -9.040) 10.831 3.722 ( 15.650 11.194 -4.807) 19.833 4.242 ( 3.493 1.540 -0.218) 3.824 4.621 ( -2.490 4.577 -2.628) 5.836 5.176 ( -2.406 -1.198 -8.977) 9.371 5.607 ( -6.502 -6.371 5.189) 10.478 10.762 ( -8.451 -4.905 0.891) 9.812 11.589 ( -10.858 -13.982 4.128) 18.177 12.579 ( -12.261 -9.578 -19.842) 25.215 13.274 ( -2.280 4.520 -5.014) 7.126 14.477 ( 2.450 7.698 13.458) 15.697 15.563 ( 11.799 -4.961 13.179) 18.372 ======================= Grid point 259 (45/165) ======================= q-point: ( 0.20 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.862 ( 15.629 15.416 10.982) 24.547 2.092 ( 16.919 15.754 0.352) 23.121 3.178 ( -0.553 5.961 -9.206) 10.981 3.391 ( 25.654 21.824 3.706) 33.884 4.113 ( 15.751 8.895 -2.441) 18.253 4.314 ( 2.369 -0.006 -4.656) 5.224 4.566 ( -6.859 4.851 4.910) 9.731 5.160 ( 0.007 0.252 -3.885) 3.893 5.477 ( -2.394 -2.619 -1.161) 3.734 10.530 ( -11.012 -6.504 -0.110) 12.790 11.233 ( -12.840 -10.878 3.675) 17.225 12.273 ( -9.755 -12.903 -17.516) 23.842 13.294 ( -0.518 4.756 -1.627) 5.053 14.590 ( 1.368 7.252 9.057) 11.683 15.718 ( 9.553 -3.452 8.850) 13.473 ======================= Grid point 260 (46/165) ======================= q-point: ( 0.27 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.283 ( 14.098 14.315 7.883) 21.583 2.522 ( 15.280 12.240 -0.341) 19.581 3.228 ( -0.490 6.038 -7.412) 9.572 3.984 ( 15.120 10.472 -7.651) 19.920 4.276 ( 0.842 -1.514 0.155) 1.739 4.423 ( 8.943 6.959 -0.695) 11.353 4.603 ( 2.415 10.951 5.598) 12.534 5.166 ( 1.194 -0.015 -0.841) 1.460 5.473 ( 2.586 0.290 -1.457) 2.982 10.248 ( -12.405 -7.212 -0.076) 14.349 10.953 ( -7.976 -6.682 -0.213) 10.407 11.960 ( -10.202 -13.593 -11.846) 20.716 13.354 ( 1.144 5.496 -0.146) 5.616 14.671 ( 0.262 5.884 5.398) 7.989 15.818 ( 5.927 -4.155 6.210) 9.537 ======================= Grid point 261 (47/165) ======================= q-point: ( 0.33 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.630 ( 9.146 11.454 3.170) 14.996 2.882 ( 13.519 8.051 -1.185) 15.779 3.295 ( 1.024 6.862 -2.413) 7.346 3.913 ( -12.838 -2.933 -5.246) 14.175 4.496 ( 7.317 2.597 -2.799) 8.253 4.676 ( 11.627 11.084 -1.877) 16.173 4.783 ( 5.878 7.094 3.210) 9.756 5.222 ( 4.188 1.234 0.357) 4.381 5.552 ( 5.226 0.893 2.467) 5.848 9.963 ( -11.019 -6.488 0.524) 12.798 10.822 ( -1.120 -2.875 -2.565) 4.013 11.637 ( -10.594 -12.800 -6.900) 17.991 13.437 ( 1.168 6.080 0.236) 6.196 14.726 ( 0.137 4.516 3.633) 5.797 15.843 ( 2.290 -5.037 3.047) 6.317 ======================= Grid point 262 (48/165) ======================= q-point: ( 0.40 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.812 ( 0.722 6.375 -4.231) 7.686 3.163 ( 11.431 3.176 -0.692) 11.884 3.410 ( 2.843 6.666 5.753) 9.253 3.650 ( -14.189 1.909 -5.257) 15.251 4.578 ( 0.354 2.680 -2.072) 3.406 4.875 ( 3.440 3.803 -3.941) 6.467 4.993 ( 8.181 4.694 1.845) 9.611 5.314 ( 4.149 0.849 -0.257) 4.243 5.661 ( 5.665 0.147 6.511) 8.632 9.749 ( -6.331 -4.047 1.168) 7.604 10.854 ( 6.030 0.287 -3.278) 6.869 11.334 ( -9.488 -10.758 -3.200) 14.697 13.507 ( -0.584 5.870 0.130) 5.900 14.775 ( 0.703 3.664 3.670) 5.233 15.800 ( -0.756 -5.679 -0.854) 5.792 ======================= Grid point 263 (49/165) ======================= q-point: ( 0.47 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.804 ( -5.773 2.217 -7.398) 9.642 3.277 ( -6.274 -2.857 -5.469) 8.800 3.415 ( 3.154 0.395 6.951) 7.644 3.619 ( -0.819 12.790 1.046) 12.859 4.578 ( -2.652 1.483 -3.349) 4.522 4.950 ( 2.051 2.263 -0.557) 3.104 5.107 ( 1.964 0.220 2.100) 2.883 5.369 ( 1.910 -0.587 -2.709) 3.366 5.717 ( 1.346 -2.979 8.851) 9.436 9.673 ( 0.563 -0.348 1.553) 1.688 11.011 ( 6.544 -1.447 -5.917) 8.941 11.120 ( -0.371 -3.662 2.060) 4.218 13.528 ( -3.201 4.574 -0.144) 5.585 14.828 ( 0.939 3.727 5.045) 6.343 15.706 ( -2.773 -6.127 -5.023) 8.394 ======================= Grid point 265 (50/165) ======================= q-point: (-0.47 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.670 ( -10.677 0.491 -6.066) 12.290 3.046 ( -13.011 -2.635 -6.313) 14.700 3.506 ( 4.317 -1.024 5.403) 6.991 3.715 ( -2.202 9.531 0.114) 9.783 4.520 ( -4.395 -0.226 -4.472) 6.274 4.998 ( 0.285 1.071 3.571) 3.739 5.068 ( -3.794 -2.889 2.890) 5.576 5.382 ( 0.779 -0.939 -5.276) 5.415 5.632 ( -5.167 -6.787 10.513) 13.539 9.762 ( 7.497 3.413 1.593) 8.390 10.931 ( -1.722 -4.635 -1.520) 5.173 11.369 ( 17.701 4.063 -0.751) 18.177 13.487 ( -5.444 2.721 -0.474) 6.104 14.878 ( -0.303 4.586 7.426) 8.733 15.584 ( -3.486 -6.457 -8.800) 11.458 ======================= Grid point 266 (51/165) ======================= q-point: (-0.40 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.438 ( -15.546 -0.274 -2.675) 15.777 2.776 ( -14.114 -3.583 -5.505) 15.567 3.532 ( 0.267 -1.847 3.200) 3.705 3.726 ( -5.360 5.549 -5.490) 9.468 4.426 ( -4.849 -1.597 -4.575) 6.855 4.815 ( -14.465 -6.476 7.574) 17.565 5.081 ( 3.200 0.999 3.027) 4.517 5.356 ( -4.794 -4.059 -0.504) 6.302 5.442 ( -4.196 -5.273 5.447) 8.665 9.992 ( 12.393 5.921 1.478) 13.814 10.915 ( 3.380 -1.186 0.412) 3.606 11.758 ( 21.398 3.089 -2.468) 21.761 13.400 ( -6.484 1.556 -0.977) 6.739 14.899 ( -3.485 5.238 10.806) 12.504 15.459 ( -3.045 -6.163 -11.491) 13.390 ======================= Grid point 267 (52/165) ======================= q-point: (-0.33 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.119 ( -19.376 -0.983 1.491) 19.458 2.459 ( -17.026 -4.909 -3.028) 17.976 3.479 ( -3.570 -2.540 -0.404) 4.400 3.626 ( -10.547 1.030 -9.915) 14.512 4.318 ( -5.859 -3.270 -1.279) 6.830 4.422 ( -19.420 -6.372 5.315) 21.119 5.101 ( -6.556 -6.487 14.143) 16.884 5.174 ( 0.224 -1.265 -1.423) 1.917 5.420 ( 1.433 -0.169 -4.194) 4.436 10.297 ( 14.130 6.269 1.583) 15.539 11.026 ( 8.601 1.769 2.110) 9.031 12.173 ( 23.332 -0.732 -5.407) 23.962 13.305 ( -5.932 2.483 -1.986) 6.730 14.850 ( -7.413 3.912 14.617) 16.850 15.356 ( -2.836 -3.548 -11.612) 12.468 ======================= Grid point 268 (53/165) ======================= q-point: (-0.27 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.743 ( -21.384 -1.028 6.048) 22.247 2.064 ( -21.352 -5.632 -0.457) 22.087 3.297 ( -20.359 -6.448 -4.852) 21.900 3.382 ( -8.186 -2.802 -0.294) 8.657 3.961 ( -19.320 -4.708 1.179) 19.920 4.259 ( -3.983 0.166 -3.195) 5.109 4.890 ( -6.547 -6.832 8.705) 12.858 5.194 ( 0.724 -0.868 -4.255) 4.403 5.485 ( 5.517 1.043 -0.059) 5.615 10.596 ( 12.747 4.154 2.126) 13.575 11.249 ( 12.915 4.004 3.105) 13.873 12.546 ( 22.903 -8.135 -9.238) 26.001 13.261 ( -3.330 5.789 -4.440) 8.019 14.718 ( -9.691 0.409 18.083) 20.520 15.287 ( -4.296 2.551 -7.031) 8.626 ======================= Grid point 269 (54/165) ======================= q-point: (-0.20 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( -21.358 0.585 11.273) 24.157 1.594 ( -25.093 -4.587 2.195) 25.603 2.711 ( -33.599 -8.171 12.918) 36.913 3.232 ( -5.330 -4.842 -5.758) 9.220 3.622 ( -17.172 0.758 -6.519) 18.384 4.204 ( -3.004 1.112 -0.918) 3.332 4.725 ( -5.946 -5.328 0.499) 8.000 5.203 ( 2.375 -0.851 -9.389) 9.722 5.627 ( 9.110 0.811 6.406) 11.167 10.817 ( 9.389 0.204 2.801) 9.800 11.546 ( 14.223 5.265 1.015) 15.201 12.793 ( 17.654 -13.821 -11.665) 25.274 13.296 ( -0.282 4.229 -10.163) 11.011 14.532 ( -9.289 -2.578 19.729) 21.958 15.280 ( -3.094 11.408 5.374) 12.984 ======================= Grid point 274 (55/165) ======================= q-point: ( 0.13 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.773 ( 14.023 17.981 9.954) 24.881 2.012 ( 12.322 19.807 -0.080) 23.327 3.228 ( 10.641 18.733 -3.675) 21.855 3.304 ( 4.151 14.548 -1.032) 15.164 3.963 ( 12.544 12.660 0.234) 17.824 4.278 ( 2.878 2.024 -4.971) 6.090 4.736 ( -5.099 7.263 6.252) 10.855 5.172 ( -1.058 0.200 -4.835) 4.954 5.491 ( -3.150 -4.710 -0.023) 5.666 10.621 ( -7.482 -9.158 0.845) 11.856 11.297 ( -8.026 -13.718 4.307) 16.467 12.356 ( -15.615 -12.082 -12.722) 23.487 13.333 ( 1.290 1.518 -5.224) 5.591 14.672 ( 0.959 10.642 11.137) 15.434 15.464 ( 12.421 -4.536 4.792) 14.065 ======================= Grid point 275 (56/165) ======================= q-point: ( 0.20 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.202 ( 13.621 17.129 8.469) 23.466 2.417 ( 12.493 15.629 -0.919) 20.029 3.322 ( -1.619 7.149 -7.368) 10.393 3.797 ( 18.861 16.480 -6.764) 25.944 4.249 ( 3.717 2.194 6.129) 7.496 4.363 ( 6.302 9.223 -7.134) 13.254 4.739 ( -3.841 10.770 9.264) 14.716 5.155 ( -0.389 -0.781 -0.950) 1.290 5.438 ( 0.631 -1.326 -2.954) 3.299 10.368 ( -9.990 -9.526 0.043) 13.804 11.021 ( -8.577 -9.425 2.066) 12.910 11.989 ( -10.869 -14.332 -9.747) 20.458 13.389 ( 1.701 4.520 -2.246) 5.326 14.770 ( -1.751 9.855 4.577) 11.006 15.610 ( 10.324 -6.696 5.497) 13.477 ======================= Grid point 276 (57/165) ======================= q-point: ( 0.27 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.592 ( 11.151 15.089 6.580) 19.883 2.764 ( 10.586 11.246 -2.558) 15.655 3.365 ( -0.767 6.200 -3.327) 7.078 4.094 ( -5.687 3.715 -8.487) 10.871 4.327 ( 13.138 4.686 -3.222) 14.316 4.631 ( 7.950 12.073 3.573) 14.891 4.818 ( -0.084 9.644 4.630) 10.698 5.167 ( 2.575 0.265 0.577) 2.652 5.470 ( 3.736 -0.724 -0.571) 3.848 10.084 ( -10.787 -8.869 0.327) 13.968 10.827 ( -4.284 -5.465 -0.811) 6.992 11.663 ( -9.167 -14.794 -5.502) 18.253 13.483 ( 2.013 7.009 -0.755) 7.331 14.816 ( -3.040 7.952 1.269) 8.607 15.690 ( 7.136 -7.836 4.387) 11.471 ======================= Grid point 277 (58/165) ======================= q-point: ( 0.33 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.876 ( 3.504 12.055 1.131) 12.605 3.016 ( 9.263 5.093 -2.573) 10.879 3.434 ( 1.671 5.239 4.678) 7.220 3.946 ( -13.168 7.221 -6.019) 16.179 4.570 ( 6.290 4.462 -3.474) 8.458 4.858 ( 4.834 6.527 -4.117) 9.106 4.921 ( 3.950 5.957 4.141) 8.260 5.243 ( 4.445 0.850 1.405) 4.739 5.547 ( 5.894 -1.474 3.419) 6.972 9.827 ( -8.331 -6.769 0.912) 10.773 10.766 ( 2.137 -2.503 -1.987) 3.845 11.363 ( -8.123 -13.448 -1.999) 15.838 13.589 ( 0.443 8.454 -0.346) 8.473 14.837 ( -2.367 6.058 0.827) 6.557 15.703 ( 3.609 -8.218 1.450) 9.091 ======================= Grid point 278 (59/165) ======================= q-point: ( 0.40 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.941 ( -4.882 5.712 -5.946) 9.582 3.223 ( 8.256 3.382 2.614) 9.297 3.466 ( -3.687 0.495 6.905) 7.844 3.854 ( -8.718 15.147 -5.545) 18.335 4.650 ( -1.636 4.123 -2.504) 5.094 4.946 ( 1.552 3.021 -2.188) 4.040 5.052 ( 4.623 1.103 0.825) 4.823 5.315 ( 3.200 -0.677 -0.091) 3.272 5.624 ( 4.802 -3.785 6.307) 8.784 9.674 ( -2.636 -3.319 1.305) 4.434 10.846 ( 8.288 -1.144 -2.357) 8.692 11.114 ( -5.417 -10.057 0.876) 11.457 13.654 ( -3.008 8.101 -0.568) 8.660 14.869 ( -0.458 5.501 2.250) 5.961 15.653 ( 0.429 -8.420 -2.365) 8.757 ======================= Grid point 279 (60/165) ======================= q-point: (-0.53 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.864 ( -8.510 3.311 -5.292) 10.554 3.269 ( -11.005 1.800 -0.881) 11.186 3.414 ( 4.294 -0.643 5.361) 6.899 3.904 ( -5.095 14.751 -1.998) 15.733 4.613 ( -5.300 1.552 -3.999) 6.818 4.995 ( 1.272 2.024 0.519) 2.446 5.088 ( -0.543 -1.930 2.821) 3.461 5.345 ( 1.871 -1.516 -3.175) 3.985 5.609 ( -0.552 -7.384 8.045) 10.934 9.676 ( 4.490 0.538 1.351) 4.720 10.894 ( -0.653 -7.139 -1.809) 7.393 11.109 ( 12.982 0.254 2.016) 13.141 13.642 ( -6.488 6.009 -0.916) 8.891 14.936 ( 0.675 6.937 4.485) 8.288 15.551 ( -1.720 -8.868 -6.026) 10.859 ======================= Grid point 280 (61/165) ======================= q-point: (-0.47 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.711 ( -12.545 3.054 -2.063) 13.075 3.025 ( -15.810 0.252 -3.453) 16.185 3.481 ( 3.156 -1.338 3.077) 4.607 3.931 ( -7.480 11.492 -3.243) 14.090 4.508 ( -6.154 -1.449 -4.977) 8.046 4.973 ( -8.794 -3.582 6.142) 11.309 5.042 ( 2.011 0.638 1.646) 2.676 5.360 ( 0.813 -1.051 -5.037) 5.209 5.459 ( -5.507 -9.383 9.241) 14.275 9.835 ( 10.643 3.400 1.089) 11.225 10.838 ( 2.020 -4.210 0.127) 4.671 11.408 ( 18.976 -0.031 0.305) 18.979 13.558 ( -8.109 3.730 -1.236) 9.011 15.020 ( -1.211 9.095 7.518) 11.862 15.422 ( -1.861 -9.129 -9.056) 12.993 ======================= Grid point 281 (62/165) ======================= q-point: (-0.40 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.472 ( -17.941 2.892 2.356) 18.324 2.730 ( -16.988 -0.958 -3.637) 17.399 3.489 ( -0.393 -2.343 -1.301) 2.708 3.867 ( -11.253 8.160 -7.438) 15.765 4.382 ( -5.083 -3.059 -3.848) 7.071 4.697 ( -16.805 -4.628 6.590) 18.635 5.085 ( 1.778 -1.554 6.753) 7.154 5.209 ( -7.790 -7.744 5.172) 12.141 5.396 ( 1.096 -0.323 -4.109) 4.265 10.099 ( 14.049 4.072 0.775) 14.647 10.888 ( 6.825 -1.414 1.300) 7.090 11.754 ( 20.989 -2.698 -2.290) 21.285 13.449 ( -7.350 2.732 -1.850) 8.056 15.033 ( -7.020 5.111 9.659) 12.989 15.339 ( 0.845 -2.972 -8.772) 9.301 ======================= Grid point 282 (63/165) ======================= q-point: (-0.33 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.143 ( -21.728 2.516 6.221) 22.740 2.397 ( -19.616 -1.015 -1.866) 19.731 3.413 ( -4.542 -3.844 -5.889) 8.372 3.677 ( -18.342 3.916 -7.590) 20.233 4.241 ( -11.702 -2.303 6.714) 13.686 4.364 ( -11.336 -0.744 -4.397) 12.181 4.928 ( -7.398 -9.289 11.491) 16.525 5.162 ( 1.869 -0.551 -0.801) 2.107 5.422 ( 2.129 0.399 -3.844) 4.412 10.388 ( 14.127 2.013 0.698) 14.286 11.048 ( 11.709 0.154 2.824) 12.045 12.081 ( 20.598 -6.143 -6.771) 22.536 13.369 ( -4.582 2.645 -3.153) 6.159 14.886 ( -9.511 -2.795 8.589) 13.117 15.379 ( -0.241 7.626 -1.972) 7.880 ======================= Grid point 290 (64/165) ======================= q-point: ( 0.20 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.536 ( 12.060 14.644 5.843) 19.851 2.728 ( 9.242 14.840 -2.377) 17.644 3.435 ( -1.468 3.360 -3.299) 4.932 4.051 ( 15.597 8.878 -11.053) 21.078 4.298 ( -2.894 4.261 -1.075) 5.261 4.635 ( 6.876 14.744 4.614) 16.910 4.962 ( -4.112 9.636 9.438) 14.101 5.142 ( 0.490 0.642 0.370) 0.888 5.413 ( 1.352 -1.428 -3.178) 3.737 10.141 ( -7.457 -12.240 0.275) 14.335 10.857 ( -5.638 -6.427 0.938) 8.600 11.691 ( -11.453 -14.763 -3.459) 19.002 13.492 ( 4.501 5.743 -1.710) 7.494 14.978 ( -3.410 10.071 0.292) 10.637 15.455 ( 8.624 -8.128 2.985) 12.221 ======================= Grid point 291 (65/165) ======================= q-point: ( 0.27 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.862 ( 10.385 10.193 4.599) 15.261 2.996 ( 4.014 11.925 -3.901) 13.173 3.450 ( 0.777 2.044 3.230) 3.901 4.235 ( -8.322 10.153 -6.771) 14.771 4.423 ( 14.384 4.458 -5.716) 16.107 4.856 ( 3.823 8.865 1.966) 9.853 4.979 ( -2.298 5.500 4.203) 7.294 5.193 ( 2.441 2.857 2.638) 4.591 5.437 ( 3.747 -2.559 -0.085) 4.538 9.888 ( -7.656 -9.895 0.662) 12.528 10.735 ( -2.029 -3.304 -0.410) 3.899 11.366 ( -8.579 -14.031 -0.240) 16.448 13.640 ( 3.750 8.173 -0.886) 9.036 14.984 ( -5.725 8.130 -2.546) 10.265 15.511 ( 7.431 -9.298 3.201) 12.326 ======================= Grid point 292 (66/165) ======================= q-point: ( 0.33 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.084 ( -2.803 5.153 -6.445) 8.715 3.117 ( 7.746 7.340 5.380) 11.951 3.505 ( 1.189 2.552 8.401) 8.860 4.188 ( -10.215 14.809 -6.666) 19.185 4.673 ( 6.658 5.400 -3.744) 9.354 4.947 ( 0.998 1.918 -3.791) 4.364 5.009 ( 0.946 2.672 2.813) 3.994 5.259 ( 2.421 0.855 2.633) 3.677 5.487 ( 5.328 -4.360 3.155) 7.573 9.691 ( -4.565 -6.297 1.100) 7.855 10.724 ( 3.514 -1.426 -0.419) 3.816 11.102 ( -5.995 -11.702 1.981) 13.296 13.771 ( 0.444 8.915 -0.834) 8.965 14.967 ( -3.905 6.457 -1.331) 7.662 15.520 ( 4.141 -9.316 0.205) 10.197 ======================= Grid point 293 (67/165) ======================= q-point: ( 0.40 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.035 ( -6.683 3.651 -4.326) 8.758 3.298 ( 6.516 2.770 5.372) 8.888 3.482 ( -6.849 1.681 5.782) 9.120 4.190 ( -8.195 16.861 -5.548) 19.551 4.733 ( -4.844 3.277 -3.180) 6.657 4.985 ( 2.484 0.167 -3.132) 4.001 5.051 ( 2.045 -0.328 2.361) 3.141 5.295 ( 1.894 -0.892 0.423) 2.136 5.508 ( 3.005 -7.221 5.079) 9.326 9.615 ( 1.305 -2.302 1.239) 2.922 10.800 ( 4.464 -3.430 -0.608) 5.662 10.949 ( 2.055 -5.481 3.795) 6.975 13.817 ( -4.836 7.239 -1.194) 8.788 14.999 ( 0.002 7.147 1.067) 7.226 15.465 ( 0.653 -9.564 -3.158) 10.092 ======================= Grid point 295 (68/165) ======================= q-point: (-0.53 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.934 ( -8.917 3.578 -2.132) 9.842 3.302 ( -12.575 -0.763 1.108) 12.646 3.411 ( 3.048 1.843 5.328) 6.409 4.213 ( -8.469 14.957 -4.504) 17.769 4.613 ( -7.877 -2.463 -5.342) 9.831 5.018 ( 0.684 -0.949 -0.268) 1.200 5.049 ( -1.903 -0.587 4.593) 5.006 5.324 ( 2.176 0.099 -2.577) 3.374 5.433 ( -2.094 -9.063 6.504) 11.350 9.690 ( 7.796 0.718 1.043) 7.898 10.765 ( 0.601 -5.099 0.550) 5.164 11.104 ( 14.493 -0.564 2.712) 14.755 13.753 ( -8.640 4.384 -1.331) 9.779 15.110 ( 2.219 9.758 3.346) 10.552 15.351 ( -1.803 -10.306 -5.633) 11.883 ======================= Grid point 296 (69/165) ======================= q-point: (-0.47 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.782 ( -12.947 3.710 1.442) 13.545 3.031 ( -16.496 -0.434 -1.437) 16.564 3.458 ( 1.384 -0.738 1.974) 2.521 4.179 ( -11.398 12.306 -6.553) 18.008 4.435 ( -6.259 -6.292 -5.216) 10.294 4.900 ( -9.990 -3.060 4.225) 11.269 5.047 ( 0.659 -0.923 4.196) 4.347 5.259 ( -6.418 -7.374 5.305) 11.123 5.374 ( 1.791 1.346 -2.599) 3.432 9.889 ( 12.595 1.540 0.642) 12.705 10.766 ( 4.196 -2.707 0.587) 5.028 11.387 ( 17.797 -1.467 0.729) 17.872 13.623 ( -9.184 2.279 -1.373) 9.561 15.168 ( -5.970 -4.468 0.364) 7.465 15.290 ( 4.470 5.946 -1.198) 7.534 ======================= Grid point 307 (70/165) ======================= q-point: ( 0.27 0.27 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.014 ( 7.997 5.387 0.338) 9.648 3.225 ( -1.504 8.763 -0.751) 8.923 3.475 ( 4.243 1.444 7.795) 8.992 4.462 ( -0.303 8.393 -3.678) 9.168 4.516 ( 10.840 6.972 -8.534) 15.458 4.975 ( -1.107 2.494 -0.127) 2.731 5.042 ( -0.644 1.471 3.373) 3.736 5.280 ( -2.496 4.699 4.342) 6.868 5.369 ( 2.671 -3.877 0.007) 4.708 9.699 ( -4.534 -7.951 0.957) 9.202 10.698 ( -1.442 -0.184 0.761) 1.641 11.095 ( -7.113 -12.081 2.881) 14.312 13.807 ( 5.124 7.658 -1.140) 9.284 15.137 ( -7.459 6.280 -4.603) 10.783 15.326 ( 7.135 -8.155 2.493) 11.119 ======================= Grid point 308 (71/165) ======================= q-point: ( 0.33 0.27 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.151 ( 0.072 2.944 -1.917) 3.514 3.235 ( 0.861 2.417 3.566) 4.393 3.564 ( 0.541 3.200 8.742) 9.326 4.501 ( -6.936 14.822 -6.065) 17.452 4.777 ( 8.935 4.179 -4.742) 10.945 4.922 ( -2.970 -4.134 -4.027) 6.490 5.049 ( -0.171 1.366 2.951) 3.256 5.277 ( -0.566 0.819 2.926) 3.090 5.378 ( 3.370 -5.753 2.564) 7.143 9.583 ( -1.293 -3.856 1.194) 4.238 10.715 ( 2.699 0.766 1.636) 3.248 10.893 ( -3.292 -8.456 3.785) 9.832 13.933 ( 0.238 6.288 -1.322) 6.430 15.095 ( -3.405 5.889 -1.939) 7.074 15.336 ( 3.327 -8.181 -0.825) 8.870 ======================= Grid point 309 (72/165) ======================= q-point: (-0.60 0.27 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.105 ( -6.262 3.329 -0.959) 7.156 3.297 ( 3.108 -2.633 2.878) 4.988 3.539 ( -6.079 2.982 7.992) 10.475 4.517 ( -8.298 13.971 -5.387) 17.119 4.731 ( -8.994 -4.508 -5.889) 11.657 4.959 ( 5.471 -1.581 -2.672) 6.291 5.057 ( -0.142 0.283 3.221) 3.236 5.297 ( 1.836 1.657 0.974) 2.658 5.356 ( 1.070 -6.558 3.973) 7.742 9.583 ( 3.949 -0.790 1.176) 4.195 10.726 ( -1.225 -2.750 1.806) 3.510 10.888 ( 8.938 -1.011 3.864) 9.790 13.929 ( -5.993 3.183 -1.427) 6.934 15.148 ( 1.851 6.050 -0.584) 6.354 15.281 ( -0.140 -6.950 -2.303) 7.322 ======================= Grid point 323 (73/165) ======================= q-point: ( 0.33 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.217 ( -1.607 -3.214 1.349) 3.839 3.217 ( 1.607 3.214 1.349) 3.839 3.607 ( -0.000 -0.000 9.096) 9.096 4.762 ( -3.874 -7.747 -5.057) 10.030 4.762 ( 3.874 7.747 -5.057) 10.030 4.842 ( 0.000 -0.000 -5.447) 5.447 5.063 ( -0.000 -0.000 3.004) 3.004 5.295 ( -0.592 -1.184 2.770) 3.070 5.295 ( 0.592 1.184 2.770) 3.070 9.542 ( -0.000 -0.000 1.234) 1.234 10.763 ( -1.818 -3.637 3.352) 5.269 10.763 ( 1.818 3.637 3.352) 5.269 14.003 ( -0.000 -0.000 -1.533) 1.533 15.203 ( -2.012 -4.025 -1.562) 4.763 15.203 ( 2.012 4.025 -1.562) 4.763 ======================= Grid point 482 (74/165) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.245 ( 0.000 -0.000 26.350) 26.350 1.245 ( 0.000 -0.000 26.350) 26.350 2.042 ( 0.000 0.000 44.707) 44.707 2.805 ( 0.000 0.000 -13.960) 13.960 2.805 ( 0.000 -0.000 -13.960) 13.960 4.179 ( -0.000 0.000 1.526) 1.526 4.179 ( 0.000 -0.000 1.526) 1.526 4.877 ( 0.000 0.000 -30.663) 30.663 6.959 ( 0.000 -0.000 7.573) 7.573 11.140 ( 0.000 -0.000 5.502) 5.502 11.140 ( 0.000 -0.000 5.502) 5.502 13.092 ( -0.000 -0.000 -4.085) 4.085 13.092 ( 0.000 -0.000 -4.085) 4.085 14.150 ( -0.000 0.000 -0.116) 0.116 16.621 ( -0.000 0.000 1.574) 1.574 ======================= Grid point 483 (75/165) ======================= q-point: ( 0.07 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( 4.886 2.821 25.658) 26.271 1.373 ( 8.101 4.677 24.699) 26.411 2.239 ( 14.512 8.378 34.308) 38.182 2.785 ( 0.231 0.133 -13.966) 13.968 2.975 ( 12.052 6.958 -11.142) 17.827 4.199 ( 1.280 0.739 1.243) 1.932 4.268 ( 6.985 4.033 0.021) 8.066 4.867 ( -0.687 -0.397 -27.893) 27.904 6.574 ( -25.683 -14.828 12.344) 32.123 11.058 ( -5.092 -2.940 5.146) 7.813 11.477 ( 19.284 11.134 -2.056) 22.362 12.907 ( -14.794 -8.541 -3.865) 17.514 13.127 ( 1.424 0.822 -3.818) 4.157 14.277 ( 9.663 5.579 0.426) 11.166 16.330 ( -18.630 -10.756 9.701) 23.598 ======================= Grid point 484 (76/165) ======================= q-point: ( 0.13 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.499 ( 14.916 8.612 17.795) 24.766 1.614 ( 11.929 6.887 20.941) 25.065 2.645 ( 18.699 10.796 15.200) 26.405 2.812 ( 2.011 1.161 -12.997) 13.203 3.345 ( 18.331 10.583 -4.820) 21.708 4.241 ( 2.217 1.280 0.731) 2.662 4.449 ( 7.096 4.097 -0.735) 8.227 4.868 ( 1.547 0.893 -20.005) 20.085 5.997 ( -20.939 -12.089 9.882) 26.120 10.902 ( -8.063 -4.655 3.950) 10.114 11.795 ( 5.375 3.103 -0.602) 6.235 12.425 ( -23.303 -13.454 -7.166) 27.845 13.161 ( 1.575 0.909 -2.906) 3.428 14.524 ( 9.480 5.473 3.867) 11.609 15.986 ( -8.356 -4.824 10.513) 14.270 ======================= Grid point 485 (77/165) ======================= q-point: ( 0.20 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.903 ( 18.057 10.425 9.720) 23.005 1.922 ( 13.768 7.949 15.815) 22.425 2.877 ( 3.454 1.994 -10.563) 11.291 3.092 ( 18.510 10.686 -4.301) 21.801 3.798 ( 19.044 10.995 1.707) 22.056 4.303 ( 3.007 1.736 -0.071) 3.473 4.572 ( 3.572 2.062 3.189) 5.214 4.962 ( 5.935 3.427 -10.470) 12.514 5.605 ( -12.084 -6.977 3.662) 14.426 10.679 ( -10.645 -6.146 2.580) 12.560 11.618 ( -19.513 -11.266 10.070) 24.679 12.035 ( -7.703 -4.447 -17.078) 19.255 13.207 ( 2.336 1.348 -1.786) 3.235 14.690 ( 4.704 2.716 7.204) 9.022 15.909 ( 0.194 0.112 4.161) 4.167 ======================= Grid point 486 (78/165) ======================= q-point: ( 0.27 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.242 ( 12.608 7.279 8.668) 16.943 2.317 ( 16.508 9.531 3.774) 19.432 2.981 ( 5.516 3.185 -5.572) 8.462 3.490 ( 14.125 8.155 -18.479) 24.647 4.209 ( 14.961 8.637 7.289) 18.750 4.378 ( 3.177 1.834 -1.149) 3.845 4.654 ( 4.022 2.322 9.442) 10.522 5.095 ( 4.460 2.575 -4.343) 6.737 5.449 ( -0.433 -0.250 0.920) 1.047 10.406 ( -12.193 -7.040 1.680) 14.179 11.154 ( -16.906 -9.761 3.554) 19.843 11.869 ( -7.903 -4.563 -10.952) 14.256 13.274 ( 3.279 1.893 -0.861) 3.883 14.766 ( 2.162 1.248 7.718) 8.111 15.927 ( 0.450 0.260 -0.372) 0.639 ======================= Grid point 487 (79/165) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.488 ( 7.643 4.412 -0.594) 8.845 2.674 ( 13.502 7.796 -2.016) 15.721 3.150 ( 8.832 5.099 2.198) 10.432 3.705 ( 3.269 1.887 -15.977) 16.417 4.446 ( 2.400 1.386 -2.415) 3.676 4.492 ( 9.295 5.366 6.824) 12.719 4.785 ( 7.253 4.188 6.733) 10.746 5.198 ( 5.063 2.923 -0.045) 5.846 5.554 ( 7.635 4.408 3.705) 9.563 10.118 ( -11.716 -6.764 1.486) 13.610 10.859 ( -7.896 -4.559 -0.212) 9.120 11.653 ( -10.143 -5.856 -7.273) 13.787 13.357 ( 3.600 2.078 -0.288) 4.167 14.809 ( 1.688 0.975 7.239) 7.497 15.908 ( -2.284 -1.318 -3.442) 4.336 ======================= Grid point 488 (80/165) ======================= q-point: ( 0.40 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.602 ( 2.300 1.328 -6.680) 7.189 2.944 ( 8.725 5.037 -8.961) 13.483 3.381 ( 9.982 5.763 7.555) 13.782 3.674 ( -4.117 -2.377 -0.829) 4.826 4.485 ( 0.723 0.418 -3.747) 3.839 4.681 ( 6.992 4.037 -1.787) 8.269 4.969 ( 7.361 4.250 3.667) 9.257 5.322 ( 4.624 2.670 2.272) 5.803 5.753 ( 8.319 4.803 6.931) 11.846 9.873 ( -8.523 -4.921 1.751) 9.997 10.774 ( 0.342 0.197 -2.483) 2.515 11.407 ( -10.055 -5.806 -4.193) 12.345 13.435 ( 2.749 1.587 0.009) 3.174 14.853 ( 2.160 1.247 6.865) 7.304 15.820 ( -5.015 -2.895 -5.766) 8.172 ======================= Grid point 489 (81/165) ======================= q-point: ( 0.47 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.610 ( -1.400 -0.808 -7.904) 8.068 3.042 ( -1.130 -0.653 -14.256) 14.315 3.591 ( 7.305 4.217 8.853) 12.228 3.603 ( -0.537 -0.310 8.856) 8.877 4.477 ( -1.317 -0.760 -4.932) 5.161 4.822 ( 4.853 2.802 -4.598) 7.249 5.112 ( 4.548 2.626 1.756) 5.537 5.392 ( 0.996 0.575 2.725) 2.958 5.909 ( 4.187 2.417 7.925) 9.283 9.734 ( -2.878 -1.662 2.006) 3.882 10.843 ( 4.146 2.394 -6.092) 7.748 11.213 ( -4.933 -2.848 0.278) 5.703 13.478 ( 0.795 0.459 0.163) 0.932 14.912 ( 2.720 1.571 6.717) 7.415 15.680 ( -6.524 -3.767 -7.017) 10.295 ======================= Grid point 490 (82/165) ======================= q-point: (-0.47 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.541 ( -4.403 -2.542 -6.347) 8.132 2.923 ( -7.559 -4.364 -10.506) 13.659 3.624 ( 0.778 0.449 5.765) 5.834 3.709 ( 2.440 1.409 7.736) 8.233 4.427 ( -2.729 -1.575 -5.369) 6.225 4.919 ( 3.673 2.121 -4.958) 6.524 5.177 ( 0.657 0.379 1.516) 1.695 5.364 ( -3.156 -1.822 1.669) 4.008 5.931 ( -2.523 -1.457 8.298) 8.795 9.745 ( 3.808 2.199 1.904) 4.792 10.879 ( -1.054 -0.609 -7.598) 7.695 11.263 ( 8.921 5.151 1.370) 10.392 13.468 ( -1.654 -0.955 0.257) 1.927 14.979 ( 2.847 1.644 6.633) 7.403 15.523 ( -6.522 -3.766 -6.434) 9.905 ======================= Grid point 491 (83/165) ======================= q-point: (-0.40 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.404 ( -7.140 -4.122 -2.960) 8.759 2.727 ( -8.644 -4.991 -6.244) 11.774 3.591 ( -4.027 -2.325 -0.202) 4.655 3.702 ( -2.999 -1.731 4.195) 5.439 4.359 ( -2.831 -1.634 -4.106) 5.248 5.009 ( 4.028 2.326 -4.664) 6.587 5.096 ( -8.395 -4.847 5.210) 11.005 5.283 ( -2.757 -1.592 -3.667) 4.856 5.797 ( -8.289 -4.786 9.204) 13.279 9.907 ( 9.636 5.563 1.424) 11.218 10.874 ( 1.685 0.973 -4.305) 4.724 11.547 ( 13.858 8.001 -4.128) 16.526 13.403 ( -3.777 -2.180 0.309) 4.372 15.043 ( 2.491 1.438 6.410) 7.025 15.378 ( -5.632 -3.252 -3.432) 7.354 ======================= Grid point 492 (84/165) ======================= q-point: (-0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.205 ( -9.539 -5.507 1.818) 11.163 2.512 ( -9.748 -5.628 -1.987) 11.430 3.435 ( -8.763 -5.059 -6.843) 12.215 3.579 ( -7.033 -4.060 -0.938) 8.174 4.298 ( -2.327 -1.344 -1.680) 3.169 4.789 ( -16.711 -9.648 8.132) 20.940 5.111 ( 3.305 1.908 -3.531) 5.199 5.217 ( -3.076 -1.776 -8.432) 9.150 5.573 ( -9.423 -5.440 9.727) 14.594 10.182 ( 13.151 7.593 0.878) 15.211 10.976 ( 6.963 4.020 -1.471) 8.173 11.891 ( 14.937 8.624 -10.141) 20.008 13.298 ( -4.869 -2.811 0.265) 5.628 15.097 ( 2.164 1.250 5.239) 5.805 15.253 ( -5.150 -2.974 2.558) 6.474 ======================= Grid point 493 (85/165) ======================= q-point: (-0.27 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.958 ( -11.221 -6.479 7.538) 14.990 2.249 ( -12.800 -7.390 4.193) 15.363 3.200 ( -10.630 -6.137 -12.483) 17.507 3.389 ( -8.614 -4.973 -5.702) 11.465 4.248 ( -1.874 -1.082 0.234) 2.176 4.322 ( -22.294 -12.871 10.871) 27.944 5.075 ( -5.093 -2.940 -8.520) 10.353 5.129 ( -7.438 -4.294 -1.417) 8.705 5.472 ( 3.369 1.945 3.833) 5.461 10.506 ( 13.684 7.900 0.767) 15.819 11.194 ( 10.917 6.303 1.385) 12.682 12.246 ( 14.963 8.639 -15.844) 23.442 13.183 ( -4.545 -2.624 -0.048) 5.248 15.097 ( -5.870 -3.389 -5.667) 8.835 15.180 ( 2.739 1.581 19.540) 19.794 ======================= Grid point 494 (86/165) ======================= q-point: (-0.20 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.685 ( -11.451 -6.611 13.697) 19.038 1.908 ( -15.454 -8.922 11.910) 21.454 2.939 ( -11.559 -6.673 -10.946) 17.262 3.187 ( -8.196 -4.732 -9.299) 13.268 3.761 ( -24.295 -14.027 11.567) 30.344 4.210 ( -1.353 -0.781 1.222) 1.983 4.881 ( -12.188 -7.037 0.532) 14.084 4.952 ( -4.538 -2.620 -14.932) 15.825 5.668 ( 11.892 6.866 3.579) 14.190 10.807 ( 11.320 6.536 1.515) 13.159 11.455 ( 9.983 5.764 2.403) 11.775 12.590 ( 13.672 7.894 -18.661) 24.443 13.093 ( -2.883 -1.664 -0.863) 3.439 14.893 ( -10.980 -6.339 0.829) 12.705 15.325 ( 9.899 5.715 18.949) 22.130 ======================= Grid point 495 (87/165) ======================= q-point: (-0.13 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( -9.295 -5.366 19.737) 22.467 1.557 ( -13.134 -7.583 20.689) 25.652 2.632 ( -14.919 -8.613 5.936) 18.221 3.010 ( -6.571 -3.794 -11.729) 13.969 3.224 ( -19.614 -11.324 3.236) 22.878 4.185 ( -0.740 -0.428 1.592) 1.807 4.579 ( -12.869 -7.430 -1.544) 14.940 4.880 ( -1.517 -0.876 -21.708) 21.779 6.033 ( 19.399 11.200 9.335) 24.267 11.027 ( 6.996 4.039 3.078) 8.645 11.592 ( -0.212 -0.123 -1.285) 1.308 12.870 ( 9.518 5.495 -14.355) 18.079 13.052 ( -0.618 -0.357 -2.180) 2.294 14.587 ( -14.187 -8.191 1.211) 16.426 15.690 ( 21.321 12.310 20.257) 31.882 ======================= Grid point 496 (88/165) ======================= q-point: (-0.07 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.268 ( -4.270 -2.465 24.556) 25.046 1.330 ( -5.794 -3.345 26.896) 27.716 2.251 ( -15.296 -8.831 32.357) 36.864 2.880 ( -4.367 -2.521 -13.215) 14.144 2.885 ( -8.765 -5.061 -10.589) 14.648 4.175 ( -0.132 -0.076 1.644) 1.651 4.303 ( -9.425 -5.441 -0.471) 10.893 4.870 ( 0.314 0.181 -28.072) 28.075 6.580 ( 24.922 14.389 12.172) 31.246 11.136 ( 2.275 1.314 4.707) 5.391 11.393 ( -15.338 -8.856 -1.772) 17.800 13.039 ( 4.978 2.874 -6.355) 8.569 13.059 ( 1.048 0.605 -3.472) 3.677 14.279 ( -10.321 -5.959 0.233) 11.920 16.277 ( 24.787 14.311 11.836) 30.973 ======================= Grid point 498 (89/165) ======================= q-point: ( 0.07 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.400 ( 7.627 10.733 20.343) 24.233 1.509 ( 8.657 9.565 22.886) 26.272 2.527 ( 9.317 16.651 16.323) 25.110 2.873 ( -2.989 7.954 -11.041) 13.932 3.185 ( 13.656 14.274 -5.002) 20.377 4.199 ( 2.196 0.104 1.260) 2.534 4.456 ( 2.635 12.452 -1.203) 12.785 4.866 ( -0.092 0.768 -23.136) 23.149 6.150 ( -13.954 -21.927 11.130) 28.274 11.006 ( -7.839 -3.868 3.777) 9.522 11.663 ( 10.247 3.711 -2.457) 11.172 12.712 ( -21.215 -10.057 -6.806) 24.445 13.134 ( 3.373 0.301 -4.589) 5.704 14.480 ( 5.777 13.186 2.027) 14.538 15.944 ( -2.358 -22.338 15.150) 27.093 ======================= Grid point 499 (90/165) ======================= q-point: ( 0.13 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.735 ( 14.518 13.491 12.333) 23.343 1.802 ( 11.423 11.920 17.971) 24.404 2.845 ( 7.639 7.495 -8.286) 13.534 2.972 ( 5.923 13.476 -2.528) 14.936 3.623 ( 16.491 16.716 1.590) 23.535 4.248 ( 3.195 -0.034 0.651) 3.261 4.608 ( 0.550 10.356 0.671) 10.392 4.913 ( 3.489 3.675 -14.522) 15.381 5.731 ( -12.435 -12.589 5.535) 18.540 10.800 ( -9.654 -6.008 2.449) 11.632 11.714 ( -2.927 -10.869 6.865) 13.184 12.201 ( -19.991 -8.205 -14.062) 25.781 13.191 ( 2.063 1.903 -3.506) 4.491 14.681 ( 2.989 9.094 5.995) 11.295 15.809 ( 5.140 -10.629 8.519) 14.559 ======================= Grid point 500 (91/165) ======================= q-point: ( 0.20 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.127 ( 12.713 12.179 10.575) 20.538 2.153 ( 14.043 13.204 7.855) 20.815 2.973 ( 2.170 7.268 -9.021) 11.786 3.320 ( 14.732 10.897 -12.986) 22.459 4.066 ( 13.829 14.443 5.032) 20.619 4.315 ( 4.619 0.466 1.234) 4.804 4.698 ( -1.069 9.373 5.930) 11.143 5.042 ( 5.002 4.002 -6.875) 9.396 5.471 ( -5.303 -5.748 0.895) 7.872 10.544 ( -11.288 -7.360 1.307) 13.539 11.352 ( -17.370 -13.406 6.887) 22.997 11.926 ( -6.627 -6.680 -13.363) 16.343 13.255 ( 2.330 3.299 -2.103) 4.554 14.777 ( 0.147 5.315 7.539) 9.225 15.840 ( 6.206 -6.036 2.225) 8.939 ======================= Grid point 501 (92/165) ======================= q-point: ( 0.27 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.434 ( 7.895 11.273 3.980) 14.326 2.523 ( 13.434 10.287 1.589) 16.994 3.112 ( 4.367 9.322 -2.197) 10.526 3.642 ( 9.184 6.989 -19.363) 22.541 4.316 ( 6.691 0.328 3.294) 7.465 4.488 ( 7.084 10.723 4.510) 13.620 4.775 ( 0.055 8.108 8.062) 11.434 5.143 ( 3.879 2.163 -1.951) 4.850 5.457 ( 5.801 0.758 1.097) 5.952 10.258 ( -11.916 -7.446 0.982) 14.085 10.971 ( -11.838 -8.015 1.788) 14.407 11.731 ( -7.223 -8.480 -8.322) 13.905 13.341 ( 2.604 4.640 -1.037) 5.421 14.815 ( -0.324 3.236 7.022) 7.738 15.867 ( 3.040 -5.605 -1.547) 6.561 ======================= Grid point 502 (93/165) ======================= q-point: ( 0.33 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.620 ( 1.743 8.308 -3.791) 9.297 2.835 ( 10.838 8.059 -3.339) 13.912 3.321 ( 6.935 11.098 4.718) 13.911 3.736 ( -3.130 1.597 -9.312) 9.953 4.436 ( 6.304 0.523 -2.176) 6.690 4.659 ( 1.861 8.093 1.462) 8.432 4.898 ( 5.439 5.888 4.751) 9.318 5.257 ( 5.498 2.718 1.652) 6.351 5.623 ( 9.794 2.045 4.888) 11.135 9.985 ( -10.356 -6.291 1.373) 12.195 10.782 ( -3.158 -2.987 -0.970) 4.454 11.500 ( -8.526 -8.558 -5.011) 13.078 13.435 ( 1.809 5.481 -0.434) 5.788 14.844 ( 0.604 2.250 6.369) 6.782 15.827 ( -0.774 -6.193 -4.284) 7.570 ======================= Grid point 503 (94/165) ======================= q-point: ( 0.40 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.681 ( -2.789 6.196 -6.279) 9.252 3.050 ( 4.080 5.804 -9.945) 12.216 3.555 ( 5.890 10.765 7.269) 14.263 3.639 ( -5.466 -1.114 3.986) 6.856 4.507 ( -0.280 2.194 -4.305) 4.840 4.775 ( 4.065 4.443 -3.768) 7.104 5.047 ( 5.515 3.061 2.576) 6.813 5.361 ( 3.295 1.072 2.764) 4.433 5.806 ( 8.511 0.151 7.001) 11.021 9.784 ( -5.861 -3.858 1.859) 7.259 10.782 ( 3.760 0.469 -3.258) 4.997 11.274 ( -7.065 -6.753 -1.589) 9.901 13.506 ( -0.270 5.312 -0.142) 5.320 14.888 ( 1.902 2.065 6.055) 6.674 15.719 ( -3.653 -6.584 -6.186) 9.744 ======================= Grid point 504 (95/165) ======================= q-point: ( 0.47 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.659 ( -6.172 5.305 -5.255) 9.688 3.056 ( -8.031 2.607 -12.489) 15.076 3.588 ( 1.132 -1.278 8.414) 8.586 3.728 ( 1.963 8.359 7.049) 11.109 4.484 ( -3.791 1.273 -5.030) 6.425 4.881 ( 3.577 2.908 -4.996) 6.798 5.146 ( 3.284 0.686 1.360) 3.620 5.382 ( -0.782 -1.434 2.625) 3.092 5.898 ( 3.183 -3.601 7.479) 8.890 9.713 ( 0.676 -0.428 2.006) 2.159 10.862 ( 2.499 -0.666 -7.105) 7.562 11.174 ( 2.908 -0.850 2.718) 4.070 13.526 ( -2.971 4.008 0.024) 4.989 14.953 ( 2.642 2.593 5.865) 6.936 15.573 ( -4.925 -6.418 -6.611) 10.447 ======================= Grid point 506 (96/165) ======================= q-point: (-0.47 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.574 ( -9.635 5.406 -2.505) 11.329 2.877 ( -12.050 -0.005 -8.581) 14.793 3.592 ( 0.214 -2.977 3.831) 4.856 3.784 ( -3.641 5.027 4.393) 7.604 4.413 ( -4.419 -0.076 -4.788) 6.516 4.969 ( 3.400 2.674 -4.760) 6.432 5.159 ( -2.371 -2.113 2.858) 4.272 5.314 ( -3.293 -2.698 -0.306) 4.268 5.839 ( -3.304 -7.331 8.142) 11.444 9.799 ( 7.311 3.003 1.661) 8.076 10.853 ( 0.380 -1.623 -5.052) 5.320 11.358 ( 13.394 3.642 -0.587) 13.893 13.483 ( -5.310 2.119 0.124) 5.719 15.030 ( 2.329 3.701 5.427) 6.969 15.423 ( -4.694 -5.822 -4.715) 8.841 ======================= Grid point 507 (97/165) ======================= q-point: (-0.40 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.424 ( -13.761 5.596 1.280) 14.910 2.655 ( -11.444 -2.118 -4.855) 12.610 3.507 ( -5.153 -5.088 -2.513) 7.665 3.704 ( -8.601 1.330 -0.045) 8.704 4.338 ( -3.450 -0.759 -2.822) 4.521 4.975 ( -12.849 -6.324 6.740) 15.828 5.064 ( 4.057 2.686 -3.847) 6.203 5.249 ( -2.260 -1.608 -5.931) 6.547 5.649 ( -7.486 -9.404 9.160) 15.112 10.020 ( 12.270 5.254 0.969) 13.382 10.894 ( 5.110 0.894 -2.270) 5.663 11.662 ( 16.300 2.850 -6.013) 17.606 13.389 ( -6.576 0.642 0.036) 6.608 15.108 ( 1.219 5.276 4.077) 6.778 15.290 ( -3.963 -5.204 0.263) 6.546 ======================= Grid point 508 (98/165) ======================= q-point: (-0.33 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.201 ( -16.780 4.272 5.499) 18.168 2.420 ( -12.491 -3.249 0.483) 12.916 3.318 ( -9.213 -5.777 -9.595) 14.502 3.525 ( -10.863 -1.624 -4.591) 11.905 4.277 ( -2.455 -0.781 -0.663) 2.660 4.601 ( -20.411 -8.119 9.333) 23.867 5.120 ( -1.634 -1.100 -3.707) 4.198 5.190 ( -3.122 -1.011 -6.759) 7.514 5.441 ( -2.819 -6.699 7.235) 10.255 10.320 ( 14.593 5.480 0.374) 15.593 11.057 ( 10.391 3.755 0.642) 11.067 11.977 ( 17.579 -0.706 -11.439) 20.985 13.276 ( -6.475 0.601 -0.549) 6.526 15.149 ( -3.471 -3.028 -6.321) 7.821 15.205 ( -0.454 5.504 15.877) 16.810 ======================= Grid point 509 (99/165) ======================= q-point: (-0.27 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.929 ( -17.493 2.795 10.145) 20.415 2.128 ( -16.235 -4.019 7.717) 18.419 3.084 ( -10.797 -4.719 -13.465) 17.893 3.303 ( -10.648 -3.724 -7.625) 13.616 4.103 ( -25.122 -7.699 10.525) 28.305 4.237 ( -2.245 0.000 1.174) 2.533 5.001 ( -8.466 -6.359 -0.596) 10.605 5.030 ( -7.700 -2.715 -8.220) 11.586 5.506 ( 10.182 0.979 1.630) 10.358 10.626 ( 14.116 3.389 0.538) 14.527 11.321 ( 12.770 6.179 3.490) 14.609 12.263 ( 18.799 -6.912 -15.170) 25.126 13.185 ( -5.137 2.364 -2.136) 6.045 14.997 ( -7.272 -6.108 2.434) 9.803 15.315 ( 2.273 11.424 12.739) 17.261 ======================= Grid point 510 (100/165) ======================= q-point: (-0.20 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.651 ( -16.436 2.243 14.810) 22.238 1.784 ( -17.414 -2.754 15.895) 23.738 2.835 ( -13.474 -2.771 -6.928) 15.402 3.077 ( -9.009 -6.286 -8.154) 13.681 3.581 ( -25.797 -2.841 7.206) 26.935 4.209 ( -1.549 0.876 1.172) 2.131 4.733 ( -12.031 -7.002 0.164) 13.921 4.913 ( -4.020 -1.072 -16.655) 17.167 5.762 ( 17.004 1.747 5.326) 17.904 10.870 ( 11.295 -0.637 1.851) 11.464 11.587 ( 7.424 7.291 2.866) 10.793 12.502 ( 19.892 -13.188 -13.593) 27.466 13.144 ( -3.321 3.916 -4.418) 6.774 14.764 ( -12.021 -5.698 3.511) 13.759 15.544 ( 9.618 14.104 15.492) 23.053 ======================= Grid point 515 (101/165) ======================= q-point: ( 0.13 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.021 ( 14.229 14.405 9.593) 22.405 2.094 ( 9.705 15.347 11.091) 21.278 3.017 ( 2.880 9.322 -12.733) 16.042 3.247 ( 6.682 12.853 -8.696) 16.896 4.020 ( 11.540 21.012 7.283) 25.054 4.254 ( 2.729 1.029 1.663) 3.357 4.844 ( -2.158 12.252 3.252) 12.859 5.011 ( 3.690 5.452 -9.438) 11.508 5.504 ( -6.720 -9.406 1.072) 11.609 10.636 ( -8.585 -10.104 0.470) 13.267 11.422 ( -6.650 -15.771 6.983) 18.486 12.052 ( -16.208 -7.217 -13.988) 22.593 13.236 ( 3.652 2.652 -3.586) 5.764 14.867 ( -1.860 8.608 6.290) 10.822 15.597 ( 11.057 -9.547 6.727) 16.083 ======================= Grid point 516 (102/165) ======================= q-point: ( 0.20 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.402 ( 11.079 13.711 1.916) 17.731 2.428 ( 11.049 13.711 9.679) 20.093 3.155 ( 2.601 9.801 -7.289) 12.488 3.542 ( 11.179 11.182 -15.686) 22.272 4.254 ( 1.920 2.009 0.912) 2.925 4.457 ( 9.874 14.865 7.965) 19.542 4.922 ( -3.542 11.851 7.318) 14.371 5.110 ( 2.287 2.302 -3.635) 4.873 5.377 ( 1.384 -3.363 -1.822) 4.067 10.368 ( -9.831 -9.886 -0.121) 13.943 11.091 ( -11.852 -11.700 4.132) 17.159 11.771 ( -8.432 -8.163 -9.345) 15.002 13.338 ( 3.610 4.805 -2.236) 6.412 14.892 ( -3.063 5.641 5.920) 8.732 15.688 ( 8.624 -8.332 1.535) 12.089 ======================= Grid point 517 (103/165) ======================= q-point: ( 0.27 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.675 ( 5.244 10.716 -3.565) 12.452 2.748 ( 9.359 12.630 5.584) 16.682 3.332 ( 5.497 11.085 0.655) 12.390 3.795 ( 3.175 8.412 -15.977) 18.333 4.318 ( 5.757 0.852 1.077) 5.918 4.720 ( 3.598 10.623 4.359) 12.033 4.945 ( -3.622 7.638 5.413) 10.038 5.192 ( 4.783 2.962 0.966) 5.709 5.464 ( 8.589 -0.400 0.968) 8.653 10.094 ( -9.935 -8.701 0.463) 13.215 10.828 ( -6.863 -5.822 0.946) 9.049 11.544 ( -7.406 -9.343 -4.889) 12.886 13.460 ( 3.095 6.848 -1.257) 7.619 14.889 ( -2.378 3.874 4.773) 6.591 15.718 ( 4.361 -8.552 -1.741) 9.757 ======================= Grid point 518 (104/165) ======================= q-point: ( 0.33 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.807 ( -1.384 9.184 -4.632) 10.379 3.018 ( 7.679 10.030 -0.008) 12.632 3.559 ( 6.407 10.051 6.329) 13.495 3.800 ( -8.711 6.136 -6.675) 12.573 4.480 ( 7.468 3.534 -3.951) 9.159 4.802 ( -1.637 5.608 -0.958) 5.920 5.004 ( 2.674 4.209 3.263) 5.959 5.306 ( 4.211 2.036 2.861) 5.483 5.628 ( 10.104 -1.744 4.474) 11.187 9.854 ( -7.641 -6.545 1.390) 10.157 10.736 ( 0.486 -1.412 -0.716) 1.656 11.320 ( -7.026 -8.740 -1.582) 11.325 13.575 ( 0.912 7.981 -0.774) 8.070 14.897 ( -0.443 2.985 4.180) 5.156 15.670 ( 0.405 -8.746 -4.229) 9.723 ======================= Grid point 519 (105/165) ======================= q-point: ( 0.40 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.832 ( -5.144 7.793 -3.101) 9.839 3.203 ( 0.695 9.329 -5.696) 10.953 3.612 ( -5.891 -1.259 5.897) 8.430 3.810 ( 0.367 13.368 2.826) 13.669 4.574 ( -2.147 4.085 -4.290) 6.301 4.849 ( 2.913 2.498 -5.182) 6.448 5.090 ( 3.472 1.242 2.187) 4.287 5.365 ( 1.325 -0.549 3.096) 3.412 5.755 ( 7.390 -5.133 5.650) 10.625 9.710 ( -2.342 -3.332 1.912) 4.499 10.789 ( 4.609 0.145 -2.863) 5.428 11.144 ( -2.922 -5.819 1.949) 6.797 13.641 ( -2.706 7.433 -0.552) 7.929 14.941 ( 1.799 3.228 3.947) 5.407 15.562 ( -2.292 -8.485 -5.580) 10.411 ======================= Grid point 520 (106/165) ======================= q-point: (-0.53 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.794 ( -7.425 6.781 -0.747) 10.083 3.171 ( -14.669 8.900 -7.885) 18.883 3.541 ( 1.185 -3.319 6.442) 7.343 3.919 ( -2.804 9.973 2.971) 10.777 4.515 ( -6.297 1.149 -4.667) 7.922 4.937 ( 3.554 2.498 -5.113) 6.709 5.144 ( 1.851 -0.671 1.599) 2.537 5.340 ( -2.282 -2.409 2.231) 3.999 5.767 ( 1.844 -8.816 6.210) 10.940 9.712 ( 4.353 0.202 1.841) 4.731 10.824 ( 0.451 -2.618 -4.011) 4.811 11.170 ( 9.352 0.096 2.917) 9.797 13.627 ( -6.183 5.369 -0.353) 8.196 15.026 ( 3.054 4.599 3.240) 6.401 15.426 ( -3.367 -7.718 -4.757) 9.672 ======================= Grid point 521 (107/165) ======================= q-point: (-0.47 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.711 ( -9.445 6.128 1.871) 11.413 2.937 ( -18.999 6.157 -4.520) 20.477 3.516 ( -1.175 -3.994 1.089) 4.304 3.899 ( -8.750 6.041 -0.735) 10.658 4.406 ( -5.305 -1.218 -3.774) 6.623 5.018 ( 2.515 1.163 -2.855) 3.978 5.107 ( -5.258 -1.884 4.233) 7.008 5.269 ( -2.121 -1.283 -2.715) 3.676 5.643 ( -3.793 -11.254 7.212) 13.894 9.861 ( 10.229 2.770 1.191) 10.664 10.818 ( 2.739 -1.831 -1.883) 3.795 11.401 ( 14.544 0.484 -1.208) 14.602 13.540 ( -8.114 3.094 -0.316) 8.690 15.134 ( 2.740 5.747 0.163) 6.369 15.295 ( -3.122 -5.833 0.425) 6.629 ======================= Grid point 522 (108/165) ======================= q-point: (-0.40 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.576 ( -13.484 6.419 6.522) 16.296 2.648 ( -18.027 2.622 -2.977) 18.458 3.403 ( -6.382 -4.516 -5.124) 9.347 3.742 ( -13.059 2.152 -5.768) 14.438 4.316 ( -3.093 -1.483 -1.420) 3.712 4.851 ( -14.663 -5.371 7.087) 17.149 5.113 ( 1.888 1.707 -1.080) 2.765 5.236 ( -2.089 0.850 -6.250) 6.644 5.428 ( -5.881 -11.542 7.453) 14.945 10.111 ( 13.791 3.258 0.210) 14.172 10.906 ( 8.445 0.108 0.280) 8.451 11.661 ( 15.421 -2.504 -5.883) 16.694 13.418 ( -8.061 1.911 -0.833) 8.326 15.147 ( -2.079 -6.303 -3.413) 7.463 15.286 ( 0.930 9.447 7.908) 12.355 ======================= Grid point 523 (109/165) ======================= q-point: (-0.33 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.324 ( -20.610 6.021 7.517) 22.749 2.386 ( -14.619 0.147 3.997) 15.156 3.217 ( -9.178 -3.825 -10.841) 14.711 3.505 ( -14.229 -0.129 -9.373) 17.039 4.262 ( -2.154 -0.789 -0.319) 2.316 4.477 ( -21.268 -3.526 9.712) 23.644 5.081 ( -6.789 -3.847 -0.791) 7.843 5.129 ( -6.378 -4.108 -0.149) 7.588 5.352 ( 5.982 -1.061 -1.091) 6.173 10.392 ( 14.617 1.261 -0.365) 14.675 11.118 ( 14.170 1.600 3.434) 14.668 11.884 ( 14.865 -6.807 -10.377) 19.364 13.308 ( -6.322 1.986 -2.134) 6.962 15.025 ( -3.786 -6.933 3.350) 8.581 15.423 ( 1.139 13.114 5.820) 14.392 ======================= Grid point 531 (110/165) ======================= q-point: ( 0.20 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.639 ( 8.151 9.520 -1.241) 12.595 2.738 ( 11.902 15.955 8.304) 21.568 3.345 ( 3.422 8.078 -4.650) 9.929 3.786 ( 9.215 12.303 -13.073) 20.179 4.285 ( 0.132 1.985 0.522) 2.057 4.765 ( 4.471 13.629 6.366) 15.693 5.118 ( -4.051 1.259 2.040) 4.707 5.179 ( -0.586 10.165 5.097) 11.387 5.329 ( 4.659 -1.505 -3.981) 6.310 10.143 ( -7.203 -11.752 -0.177) 13.785 10.887 ( -7.041 -7.892 1.762) 10.722 11.593 ( -9.163 -9.334 -5.129) 14.050 13.454 ( 5.193 6.477 -1.527) 8.441 15.004 ( -4.821 5.236 2.033) 7.402 15.512 ( 8.172 -8.614 1.877) 12.021 ======================= Grid point 532 (111/165) ======================= q-point: ( 0.27 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.857 ( 5.934 7.588 -4.092) 10.466 3.039 ( 4.250 14.593 7.184) 16.812 3.521 ( 7.557 6.707 2.943) 10.524 4.007 ( -1.303 12.394 -12.872) 17.917 4.355 ( 7.367 2.481 -0.914) 7.827 4.899 ( -1.076 6.489 2.139) 6.916 5.060 ( -3.727 3.521 2.811) 5.847 5.277 ( 1.891 5.174 3.733) 6.654 5.434 ( 8.611 -2.567 0.500) 8.999 9.905 ( -6.971 -9.437 0.786) 11.759 10.740 ( -2.992 -2.588 0.832) 4.043 11.352 ( -7.309 -9.460 -1.029) 11.999 13.616 ( 4.137 8.152 -1.152) 9.214 14.973 ( -3.805 4.262 1.236) 5.846 15.531 ( 4.387 -9.346 -1.201) 10.394 ======================= Grid point 533 (112/165) ======================= q-point: ( 0.33 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.978 ( -1.285 7.561 -3.241) 8.326 3.229 ( 4.494 9.151 4.772) 11.257 3.684 ( 1.564 3.959 7.248) 8.406 4.030 ( -7.741 14.842 -7.013) 18.149 4.566 ( 9.306 4.465 -5.353) 11.627 4.875 ( -4.498 1.046 -2.481) 5.242 5.071 ( 0.594 2.556 2.761) 3.809 5.339 ( 1.322 1.068 3.326) 3.735 5.552 ( 8.568 -5.417 3.075) 10.593 9.721 ( -4.122 -6.158 1.561) 7.573 10.728 ( 2.281 0.649 0.616) 2.450 11.145 ( -5.214 -8.248 1.918) 9.945 13.748 ( 0.545 8.411 -1.123) 8.503 14.969 ( -1.094 4.006 1.282) 4.346 15.481 ( 0.974 -9.393 -3.508) 10.074 ======================= Grid point 534 (113/165) ======================= q-point: ( 0.40 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.981 ( -6.005 6.592 -0.668) 8.942 3.386 ( 4.330 5.370 2.187) 7.237 3.610 ( -12.261 3.120 5.265) 13.703 4.094 ( -3.627 14.139 -2.074) 14.743 4.650 ( -6.255 2.186 -4.176) 7.832 4.869 ( 5.889 -0.226 -6.409) 8.707 5.109 ( 1.411 0.872 2.504) 3.003 5.345 ( -0.536 -1.162 3.077) 3.332 5.607 ( 5.417 -8.747 3.877) 10.995 9.650 ( 1.347 -2.456 1.807) 3.334 10.787 ( 1.788 -0.384 -0.683) 1.952 11.041 ( 2.792 -4.040 4.335) 6.550 13.791 ( -4.566 6.685 -1.065) 8.165 15.024 ( 2.174 4.784 1.026) 5.354 15.383 ( -1.231 -8.602 -4.021) 9.575 ======================= Grid point 536 (114/165) ======================= q-point: (-0.53 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.914 ( -7.967 4.966 0.086) 9.388 3.369 ( -18.622 5.011 4.256) 19.749 3.478 ( 1.704 1.177 1.275) 2.432 4.130 ( -7.569 10.464 -2.870) 13.229 4.497 ( -7.665 -3.751 -4.830) 9.806 4.979 ( 3.924 1.306 -3.311) 5.298 5.129 ( 0.264 -0.602 2.267) 2.361 5.306 ( -2.407 -0.073 1.183) 2.683 5.559 ( 0.346 -10.683 4.732) 11.689 9.719 ( 7.394 0.412 1.513) 7.558 10.768 ( -0.032 -2.675 -0.211) 2.683 11.168 ( 11.572 -0.375 2.596) 11.865 13.728 ( -8.348 4.064 -0.835) 9.322 15.125 ( 3.070 3.196 -2.303) 4.995 15.283 ( -1.131 -4.197 0.052) 4.347 ======================= Grid point 537 (115/165) ======================= q-point: (-0.47 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.802 ( -9.563 3.382 -0.491) 10.156 3.065 ( -19.934 3.254 5.665) 20.978 3.466 ( -4.099 0.368 -1.329) 4.324 4.019 ( -13.564 4.786 -8.343) 16.628 4.353 ( -3.786 -3.421 -1.778) 5.404 4.978 ( -4.668 -3.658 2.431) 6.409 5.113 ( -0.282 0.435 2.107) 2.170 5.290 ( -1.735 3.979 -2.423) 4.971 5.408 ( -4.558 -10.467 5.237) 12.560 9.904 ( 11.887 1.267 0.721) 11.976 10.777 ( 4.362 -2.066 0.444) 4.847 11.386 ( 13.295 -1.540 -0.982) 13.420 13.597 ( -9.438 2.125 -0.903) 9.717 15.106 ( -1.242 -6.864 -3.106) 7.636 15.344 ( 3.305 8.874 3.341) 10.042 ======================= Grid point 548 (116/165) ======================= q-point: ( 0.27 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.996 ( 6.453 6.039 -1.501) 8.964 3.298 ( -1.157 9.175 6.667) 11.400 3.624 ( 10.122 4.593 5.598) 12.446 4.282 ( 2.234 13.180 -11.424) 17.584 4.407 ( 6.118 2.721 -2.043) 7.000 4.967 ( -3.657 -0.410 -0.621) 3.732 5.108 ( -1.344 1.488 2.400) 3.127 5.371 ( 5.933 -2.796 1.122) 6.654 5.378 ( -3.985 3.984 3.386) 6.574 9.725 ( -4.243 -7.553 1.327) 8.764 10.725 ( -0.778 1.102 1.608) 2.099 11.156 ( -6.179 -9.434 2.342) 11.517 13.780 ( 5.017 7.348 -1.214) 8.979 15.063 ( -4.212 4.315 -2.164) 6.407 15.347 ( 3.243 -8.188 -0.326) 8.813 ======================= Grid point 549 (117/165) ======================= q-point: ( 0.33 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.124 ( -0.780 6.751 -0.452) 6.811 3.328 ( 1.845 0.021 4.644) 4.997 3.786 ( -0.042 5.800 11.115) 12.538 4.350 ( -6.940 15.659 -7.492) 18.694 4.644 ( 12.921 2.650 -6.811) 14.844 4.833 ( -7.551 -5.255 -4.049) 10.051 5.114 ( -0.055 1.498 2.784) 3.162 5.351 ( -1.422 0.168 3.140) 3.451 5.428 ( 5.175 -5.763 2.108) 8.028 9.615 ( -1.159 -3.819 1.613) 4.305 10.765 ( 1.985 2.980 2.624) 4.440 10.983 ( -2.725 -7.407 4.145) 8.915 13.899 ( 0.202 5.790 -1.627) 6.018 15.061 ( -0.968 4.911 -1.098) 5.124 15.297 ( 0.881 -8.185 -2.547) 8.617 ======================= Grid point 550 (118/165) ======================= q-point: (-0.60 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.101 ( -7.220 4.767 0.458) 8.664 3.373 ( 3.523 -3.987 3.868) 6.578 3.742 ( -10.358 6.326 10.067) 15.769 4.385 ( -7.098 14.012 -6.283) 16.917 4.593 ( -9.847 -8.310 -6.382) 14.379 4.875 ( 9.298 0.399 -4.724) 10.437 5.123 ( -0.110 0.186 2.648) 2.657 5.338 ( -0.477 1.289 2.434) 2.795 5.433 ( 2.681 -6.997 2.861) 8.021 9.615 ( 3.818 -0.871 1.611) 4.235 10.773 ( -2.774 -0.786 2.334) 3.709 10.984 ( 8.098 -1.425 4.425) 9.338 13.895 ( -5.581 2.984 -1.562) 6.518 15.112 ( 0.543 1.731 -2.311) 2.939 15.242 ( 1.750 -2.955 -1.373) 3.699 ======================= Grid point 564 (119/165) ======================= q-point: ( 0.33 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.257 ( -2.751 -5.503 2.113) 6.505 3.257 ( 2.751 5.503 2.113) 6.505 3.862 ( -0.000 -0.000 13.926) 13.926 4.638 ( -3.534 -7.068 -5.781) 9.791 4.638 ( 3.534 7.068 -5.781) 9.791 4.689 ( 0.000 0.000 -8.848) 8.848 5.128 ( -0.000 -0.000 2.868) 2.868 5.356 ( -0.544 -1.087 2.549) 2.824 5.356 ( 0.544 1.087 2.549) 2.824 9.575 ( -0.000 -0.000 1.590) 1.590 10.850 ( -2.388 -4.776 4.232) 6.813 10.850 ( 2.388 4.776 4.232) 6.813 13.963 ( -0.000 -0.000 -1.956) 1.956 15.162 ( -2.073 -4.146 -2.018) 5.056 15.162 ( 2.073 4.146 -2.018) 5.056 ======================= Grid point 723 (120/165) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.730 ( 0.000 0.000 16.495) 16.495 1.730 ( 0.000 -0.000 16.495) 16.495 2.496 ( 0.000 0.000 -12.408) 12.408 2.496 ( 0.000 -0.000 -12.408) 12.408 2.890 ( 0.000 0.000 30.248) 30.248 4.202 ( 0.000 0.000 0.583) 0.583 4.202 ( 0.000 -0.000 0.583) 0.583 4.227 ( 0.000 -0.000 -25.669) 25.669 7.070 ( 0.000 -0.000 2.640) 2.640 11.235 ( 0.000 0.000 2.640) 2.640 11.235 ( 0.000 -0.000 2.640) 2.640 13.021 ( 0.000 -0.000 -2.010) 2.010 13.021 ( 0.000 0.000 -2.010) 2.010 14.148 ( 0.000 0.000 -0.049) 0.049 16.647 ( 0.000 -0.000 0.696) 0.696 ======================= Grid point 724 (121/165) ======================= q-point: ( 0.07 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.764 ( 4.627 2.671 19.901) 20.605 1.817 ( 5.446 3.145 13.349) 14.757 2.497 ( 1.666 0.962 -9.661) 9.851 2.502 ( 0.717 0.414 -11.582) 11.612 3.101 ( 15.440 8.914 22.288) 28.541 4.214 ( 0.838 0.484 0.109) 0.973 4.252 ( 3.377 1.950 -13.879) 14.416 4.306 ( 7.262 4.193 -8.498) 11.938 6.740 ( -23.741 -13.707 3.750) 27.669 11.162 ( -5.194 -2.999 3.894) 7.151 11.463 ( 14.386 8.306 -0.796) 16.630 12.862 ( -13.077 -7.550 0.115) 15.101 13.047 ( 1.443 0.833 -3.137) 3.552 14.281 ( 10.472 6.046 0.039) 12.093 16.443 ( -14.724 -8.501 1.912) 17.109 ======================= Grid point 725 (122/165) ======================= q-point: ( 0.13 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.940 ( 9.791 5.653 21.562) 24.346 1.974 ( 7.472 4.314 8.271) 11.952 2.573 ( 5.424 3.132 -17.633) 18.713 2.577 ( 5.154 2.976 -4.925) 7.725 3.538 ( 20.406 11.781 16.363) 28.687 4.242 ( 1.545 0.892 -0.547) 1.866 4.370 ( 6.638 3.832 -12.396) 14.574 4.537 ( 11.446 6.608 -2.863) 13.523 6.145 ( -23.801 -13.742 3.880) 27.756 10.994 ( -8.917 -5.149 4.074) 11.074 11.741 ( 7.262 4.193 -4.715) 9.621 12.411 ( -23.783 -13.731 5.260) 27.962 13.090 ( 2.233 1.289 -3.347) 4.225 14.573 ( 12.295 7.098 1.213) 14.248 16.095 ( -12.267 -7.082 0.186) 14.166 ======================= Grid point 726 (123/165) ======================= q-point: ( 0.20 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.152 ( 7.228 4.173 1.592) 8.497 2.194 ( 10.814 6.243 16.327) 20.554 2.743 ( 8.867 5.119 1.663) 10.372 2.765 ( 11.008 6.356 -21.097) 24.631 4.024 ( 19.902 11.490 13.640) 26.724 4.286 ( 2.094 1.209 -1.438) 2.813 4.561 ( 9.230 5.329 -6.160) 12.310 4.813 ( 11.101 6.409 -0.279) 12.821 5.680 ( -14.746 -8.514 2.823) 17.260 10.747 ( -11.668 -6.736 3.410) 13.898 11.708 ( -17.128 -9.889 -9.282) 21.847 11.904 ( -9.640 -5.566 11.950) 16.331 13.154 ( 3.231 1.865 -2.801) 4.665 14.800 ( 6.558 3.786 3.488) 8.337 15.901 ( -4.561 -2.633 -4.824) 7.141 ======================= Grid point 727 (124/165) ======================= q-point: ( 0.27 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.303 ( 5.398 3.117 -3.799) 7.300 2.425 ( 8.648 4.993 4.712) 11.042 2.991 ( 11.823 6.826 7.049) 15.365 3.084 ( 15.118 8.728 -15.752) 23.513 4.337 ( 2.103 1.214 -2.501) 3.486 4.448 ( 15.225 8.790 12.437) 21.535 4.776 ( 7.617 4.398 0.665) 8.821 5.010 ( 5.084 2.935 -1.244) 6.001 5.502 ( 1.016 0.587 3.067) 3.284 10.453 ( -12.871 -7.431 2.486) 15.068 11.213 ( -18.790 -10.848 1.293) 21.735 11.765 ( -6.517 -3.763 1.853) 7.750 13.241 ( 4.058 2.343 -1.945) 5.073 14.899 ( 2.423 1.399 4.749) 5.512 15.832 ( -2.294 -1.324 -8.361) 8.770 ======================= Grid point 728 (125/165) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.406 ( 3.343 1.930 -5.823) 6.986 2.609 ( 6.915 3.992 -3.993) 8.928 3.284 ( 12.515 7.225 9.016) 17.032 3.428 ( 12.866 7.428 -8.646) 17.189 4.379 ( 1.303 0.753 -3.571) 3.875 4.695 ( 4.143 2.392 11.537) 12.489 4.892 ( 5.144 2.970 3.666) 6.979 5.155 ( 7.874 4.546 -3.722) 9.825 5.664 ( 9.926 5.731 5.001) 12.505 10.155 ( -11.923 -6.884 1.775) 13.882 10.876 ( -9.628 -5.559 1.761) 11.256 11.580 ( -8.700 -5.023 0.827) 10.080 13.340 ( 4.136 2.388 -1.152) 4.912 14.941 ( 1.547 0.893 4.967) 5.278 15.763 ( -3.766 -2.175 -9.623) 10.560 ======================= Grid point 729 (126/165) ======================= q-point: ( 0.40 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.463 ( 1.490 0.860 -5.518) 5.779 2.746 ( 4.352 2.513 -7.821) 9.296 3.562 ( 10.534 6.082 8.553) 14.869 3.659 ( 6.412 3.702 -1.278) 7.513 4.393 ( -0.179 -0.103 -4.364) 4.369 4.723 ( 0.788 0.455 5.281) 5.359 5.043 ( 5.980 3.453 3.625) 7.799 5.331 ( 6.195 3.577 -1.411) 7.291 5.894 ( 8.550 4.937 4.976) 11.056 9.908 ( -8.508 -4.912 1.372) 9.919 10.744 ( -2.083 -1.203 0.036) 2.406 11.377 ( -7.846 -4.530 1.424) 9.171 13.428 ( 3.095 1.787 -0.551) 3.616 14.982 ( 1.970 1.137 4.824) 5.333 15.654 ( -5.261 -3.038 -9.060) 10.908 ======================= Grid point 730 (127/165) ======================= q-point: ( 0.47 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.478 ( -0.243 -0.140 -3.986) 3.996 2.802 ( 0.276 0.159 -7.125) 7.132 3.747 ( 1.528 0.882 3.567) 3.979 3.762 ( 5.895 3.403 6.348) 9.308 4.372 ( -1.446 -0.835 -4.186) 4.506 4.759 ( 1.965 1.134 -0.482) 2.319 5.150 ( 2.911 1.680 1.713) 3.772 5.429 ( 1.850 1.068 0.463) 2.185 6.042 ( 3.585 2.070 3.800) 5.619 9.769 ( -2.987 -1.724 1.072) 3.611 10.739 ( 0.722 0.417 -2.682) 2.808 11.243 ( -2.656 -1.533 1.958) 3.638 13.479 ( 1.046 0.604 -0.101) 1.212 15.032 ( 2.100 1.212 4.068) 4.736 15.530 ( -4.755 -2.745 -6.168) 8.258 ======================= Grid point 731 (128/165) ======================= q-point: (-0.47 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.452 ( -1.937 -1.118 -1.629) 2.767 2.762 ( -3.437 -1.984 -3.368) 5.205 3.740 ( -2.349 -1.356 3.824) 4.688 3.820 ( -1.282 -0.740 1.630) 2.202 4.339 ( -1.039 -0.600 -1.764) 2.133 4.807 ( 2.139 1.235 -4.516) 5.147 5.179 ( -0.463 -0.267 -0.908) 1.053 5.412 ( -3.324 -1.919 1.922) 4.292 6.054 ( -2.592 -1.497 2.785) 4.088 9.774 ( 3.402 1.964 0.650) 3.981 10.749 ( 0.269 0.155 -3.667) 3.680 11.274 ( 5.030 2.904 -0.544) 5.834 13.474 ( -1.430 -0.826 0.288) 1.676 15.068 ( 0.641 0.370 1.158) 1.375 15.451 ( -1.510 -0.872 0.403) 1.790 ======================= Grid point 732 (129/165) ======================= q-point: (-0.40 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.386 ( -3.601 -2.079 1.440) 4.401 2.655 ( -5.273 -3.045 0.261) 6.095 3.618 ( -8.239 -4.757 2.133) 9.749 3.707 ( -7.799 -4.503 -3.946) 9.832 4.324 ( -0.427 -0.247 1.273) 1.365 4.870 ( 3.366 1.943 -7.495) 8.443 5.120 ( -4.918 -2.839 -2.876) 6.365 5.278 ( -7.614 -4.396 2.787) 9.223 5.926 ( -7.878 -4.548 2.340) 9.393 9.924 ( 9.004 5.199 0.026) 10.397 10.783 ( 3.258 1.881 -3.490) 5.132 11.449 ( 9.093 5.250 -4.602) 11.463 13.414 ( -3.554 -2.052 0.696) 4.162 15.061 ( -0.986 -0.569 -2.651) 2.885 15.459 ( 1.738 1.003 8.436) 8.671 ======================= Grid point 733 (130/165) ======================= q-point: (-0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.282 ( -5.162 -2.980 5.122) 7.859 2.525 ( -5.562 -3.211 2.988) 7.084 3.349 ( -14.150 -8.170 -0.762) 16.357 3.478 ( -11.071 -6.392 -7.900) 15.027 4.309 ( -0.928 -0.536 2.454) 2.678 4.916 ( -12.597 -7.273 1.019) 14.581 4.958 ( 2.609 1.506 -9.940) 10.387 5.094 ( -6.399 -3.694 -0.344) 7.396 5.705 ( -10.003 -5.775 2.013) 11.725 10.184 ( 12.567 7.255 -0.743) 14.530 10.927 ( 9.204 5.314 -2.732) 10.973 11.683 ( 10.297 5.945 -8.179) 14.431 13.314 ( -4.705 -2.717 1.156) 5.555 15.033 ( -1.381 -0.797 -4.171) 4.465 15.512 ( 2.457 1.418 13.543) 13.837 ======================= Grid point 734 (131/165) ======================= q-point: (-0.27 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.144 ( -6.381 -3.684 9.218) 11.801 2.396 ( -5.340 -3.083 7.538) 9.739 2.976 ( -16.557 -9.559 -6.055) 20.055 3.204 ( -11.696 -6.753 -10.721) 17.243 4.281 ( -1.399 -0.808 2.460) 2.943 4.541 ( -18.551 -10.710 7.283) 22.625 4.842 ( -9.248 -5.340 -10.678) 15.102 5.061 ( -2.370 -1.368 -4.038) 4.877 5.534 ( -1.215 -0.701 0.779) 1.605 10.498 ( 13.555 7.826 -1.438) 15.718 11.214 ( 14.399 8.313 0.663) 16.639 11.930 ( 10.743 6.202 -12.433) 17.563 13.201 ( -4.642 -2.680 1.580) 5.588 14.986 ( -3.053 -1.763 -4.018) 5.346 15.575 ( 3.259 1.881 15.570) 16.018 ======================= Grid point 735 (132/165) ======================= q-point: (-0.20 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.987 ( -6.736 -3.889 13.259) 15.372 2.258 ( -6.958 -4.017 18.733) 20.383 2.616 ( -12.480 -7.205 -16.125) 21.626 2.939 ( -10.370 -5.987 -12.758) 17.498 4.059 ( -21.652 -12.501 12.113) 27.782 4.247 ( -1.360 -0.785 2.019) 2.558 4.612 ( -9.623 -5.556 -14.086) 17.941 4.861 ( -12.423 -7.172 -2.430) 14.549 5.710 ( 14.354 8.287 0.215) 16.576 10.806 ( 12.020 6.940 -1.643) 13.977 11.538 ( 10.619 6.131 5.768) 13.551 12.216 ( 14.231 8.216 -16.175) 23.058 13.103 ( -3.526 -2.036 1.677) 4.403 14.858 ( -8.350 -4.821 -2.269) 9.906 15.702 ( 8.372 4.834 13.916) 16.944 ======================= Grid point 736 (133/165) ======================= q-point: (-0.13 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.838 ( -5.536 -3.196 16.381) 17.584 2.048 ( -9.982 -5.763 22.254) 25.061 2.433 ( -3.194 -1.844 -16.365) 16.775 2.722 ( -7.834 -4.523 -13.845) 16.538 3.543 ( -21.174 -12.225 16.998) 29.777 4.220 ( -0.931 -0.538 1.483) 1.832 4.407 ( -7.375 -4.258 -18.700) 20.547 4.553 ( -12.655 -7.306 -1.581) 14.698 6.160 ( 23.067 13.318 2.555) 26.758 11.052 ( 8.487 4.900 -0.922) 9.843 11.631 ( -3.173 -1.832 4.362) 5.697 12.598 ( 16.468 9.508 -11.182) 22.059 13.038 ( -1.852 -1.069 1.059) 2.386 14.589 ( -13.630 -7.869 -0.446) 15.745 16.001 ( 16.744 9.667 9.134) 21.383 ======================= Grid point 737 (134/165) ======================= q-point: (-0.07 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.740 ( -2.480 -1.432 17.603) 17.834 1.837 ( -7.139 -4.122 16.956) 18.854 2.429 ( 2.284 1.318 -9.448) 9.809 2.572 ( -4.790 -2.766 -13.749) 14.820 3.098 ( -15.385 -8.883 23.267) 29.274 4.204 ( -0.373 -0.215 1.005) 1.093 4.273 ( -3.824 -2.208 -23.500) 23.911 4.300 ( -7.910 -4.567 -0.272) 9.138 6.743 ( 23.461 13.545 3.548) 27.322 11.199 ( 3.883 2.242 0.735) 4.543 11.421 ( -12.398 -7.158 2.708) 14.570 12.916 ( 9.342 5.394 -4.657) 11.750 13.014 ( -0.286 -0.165 -0.352) 0.482 14.281 ( -10.605 -6.123 -0.004) 12.246 16.427 ( 16.570 9.566 3.404) 19.433 ======================= Grid point 739 (135/165) ======================= q-point: ( 0.07 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.838 ( 6.290 5.082 17.471) 19.251 1.966 ( 3.433 10.274 16.879) 20.056 2.454 ( 4.421 0.121 -12.201) 12.978 2.636 ( 0.153 8.131 -12.597) 14.994 3.411 ( 11.473 19.970 17.970) 29.212 4.213 ( 0.897 0.346 -0.992) 1.381 4.372 ( 3.057 7.787 -16.938) 18.892 4.456 ( 5.877 10.761 -1.001) 12.301 6.306 ( -14.788 -24.729 3.572) 29.034 11.073 ( -6.392 -6.505 1.955) 9.327 11.648 ( 8.279 7.066 0.046) 10.884 12.616 ( -16.324 -16.358 -2.169) 23.211 13.057 ( 2.713 0.853 -2.146) 3.562 14.501 ( 7.655 14.035 0.300) 15.990 16.144 ( -6.987 -17.777 4.303) 19.579 ======================= Grid point 740 (136/165) ======================= q-point: ( 0.13 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.044 ( 9.366 6.214 12.086) 16.504 2.159 ( 5.337 11.548 14.483) 19.277 2.593 ( 9.279 3.555 -12.895) 16.280 2.758 ( 3.144 10.303 -11.290) 15.605 3.858 ( 15.372 18.429 14.217) 27.893 4.247 ( 2.481 0.433 -1.258) 2.815 4.532 ( 4.412 10.521 -9.990) 15.164 4.704 ( 9.421 9.573 -0.654) 13.448 5.822 ( -14.440 -16.167 2.635) 21.837 10.855 ( -9.213 -8.587 2.393) 12.820 11.785 ( 2.841 -0.445 -3.244) 4.335 12.062 ( -22.877 -19.489 3.513) 30.257 13.122 ( 2.929 2.091 -2.646) 4.467 14.761 ( 5.970 10.191 2.092) 11.994 15.903 ( -3.061 -10.326 0.138) 10.771 ======================= Grid point 741 (137/165) ======================= q-point: ( 0.20 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.258 ( 6.732 6.623 1.350) 9.540 2.376 ( 5.580 10.911 9.146) 15.292 2.856 ( 13.061 7.647 -3.680) 15.576 2.968 ( 8.224 11.566 -11.670) 18.374 4.259 ( 8.273 5.067 6.428) 11.638 4.342 ( 8.854 10.179 4.159) 14.118 4.736 ( 5.725 10.812 -4.032) 12.881 4.947 ( 7.092 6.330 0.740) 9.535 5.506 ( -5.524 -7.807 1.873) 9.746 10.580 ( -10.974 -9.510 1.934) 14.650 11.459 ( -22.260 -13.537 0.566) 26.059 11.775 ( -1.046 -6.926 1.582) 7.181 13.207 ( 3.474 3.420 -2.226) 5.359 14.901 ( 1.238 5.403 4.191) 6.949 15.808 ( 0.599 -6.003 -5.191) 7.959 ======================= Grid point 742 (138/165) ======================= q-point: ( 0.27 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.418 ( 2.971 7.890 -3.809) 9.252 2.569 ( 4.487 9.417 0.334) 10.436 3.171 ( 11.432 10.453 6.806) 16.920 3.281 ( 12.882 10.205 -11.962) 20.327 4.339 ( 3.164 -0.379 -1.131) 3.381 4.650 ( 7.996 9.975 10.037) 16.253 4.899 ( -0.183 6.988 3.256) 7.711 5.072 ( 5.675 3.364 -3.697) 7.563 5.521 ( 9.474 0.821 3.553) 10.152 10.285 ( -11.321 -8.743 1.401) 14.372 11.017 ( -14.180 -8.496 2.169) 16.673 11.641 ( -5.300 -7.531 0.420) 9.219 13.312 ( 3.541 4.669 -1.540) 6.059 14.945 ( -0.183 2.597 4.900) 5.549 15.761 ( -0.213 -5.295 -8.123) 9.699 ======================= Grid point 743 (139/165) ======================= q-point: ( 0.33 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.527 ( -0.772 9.554 -3.803) 10.312 2.727 ( 3.107 7.833 -6.289) 10.515 3.470 ( 9.761 10.681 8.303) 16.683 3.568 ( 8.905 5.957 -5.830) 12.198 4.386 ( 1.989 0.466 -2.831) 3.491 4.755 ( -2.277 3.446 7.268) 8.360 4.983 ( 4.680 4.844 3.658) 7.665 5.247 ( 7.485 4.250 -2.482) 8.958 5.742 ( 11.897 1.558 4.749) 12.904 10.014 ( -9.778 -6.749 1.168) 11.938 10.786 ( -5.369 -3.389 1.307) 6.482 11.452 ( -6.964 -6.917 0.863) 9.853 13.420 ( 2.472 5.414 -0.908) 6.021 14.967 ( 0.771 1.318 4.833) 5.068 15.680 ( -2.532 -5.616 -8.847) 10.781 ======================= Grid point 744 (140/165) ======================= q-point: ( 0.40 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.587 ( -4.201 10.797 -2.207) 11.794 2.827 ( -0.091 5.721 -8.892) 10.574 3.704 ( 3.762 2.594 2.835) 5.377 3.722 ( 5.940 7.271 5.486) 10.874 4.410 ( -1.123 2.133 -4.249) 4.885 4.752 ( -0.087 1.825 1.994) 2.704 5.104 ( 4.117 2.197 2.716) 5.399 5.388 ( 4.332 1.873 -0.349) 4.733 5.934 ( 8.790 -1.119 4.083) 9.756 9.818 ( -5.627 -3.926 1.106) 6.950 10.731 ( 0.178 -0.137 -0.975) 1.000 11.280 ( -4.841 -4.715 1.821) 6.999 13.500 ( 0.225 5.209 -0.395) 5.228 15.004 ( 2.047 0.833 4.372) 4.899 15.565 ( -3.660 -5.388 -7.517) 9.946 ======================= Grid point 745 (141/165) ======================= q-point: ( 0.47 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.599 ( -7.228 11.470 -0.508) 13.567 2.831 ( -4.362 2.818 -6.839) 8.587 3.734 ( 0.603 -2.062 4.177) 4.697 3.856 ( 0.176 5.359 3.763) 6.550 4.389 ( -3.389 2.327 -2.991) 5.084 4.788 ( 1.794 1.541 -2.750) 3.627 5.166 ( 1.620 -0.035 0.499) 1.696 5.429 ( -0.329 -1.039 1.242) 1.653 6.014 ( 3.351 -4.710 2.971) 6.499 9.747 ( 0.451 -0.473 0.937) 1.143 10.745 ( 0.454 0.219 -3.121) 3.161 11.220 ( 2.056 -0.733 1.296) 2.538 13.528 ( -2.570 3.960 0.060) 4.722 15.049 ( 1.935 0.436 2.579) 3.253 15.460 ( -2.122 -3.869 -3.158) 5.427 ======================= Grid point 747 (142/165) ======================= q-point: (-0.47 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.564 ( -10.117 11.421 0.852) 15.281 2.743 ( -6.646 0.001 -2.165) 6.989 3.677 ( -3.748 -4.498 3.492) 6.817 3.823 ( -7.241 0.822 -1.706) 7.484 4.355 ( -2.497 1.558 0.083) 2.944 4.845 ( 2.403 2.646 -5.901) 6.900 5.157 ( -1.829 -1.689 -1.991) 3.188 5.354 ( -5.358 -3.598 2.522) 6.929 5.955 ( -2.536 -7.916 2.341) 8.636 9.824 ( 6.681 2.804 0.517) 7.264 10.756 ( 1.219 0.539 -3.278) 3.539 11.329 ( 8.344 2.178 -2.183) 8.896 13.490 ( -5.006 2.093 0.487) 5.448 15.068 ( 0.016 -0.148 -1.445) 1.453 15.427 ( 1.487 -1.406 4.527) 4.968 ======================= Grid point 748 (143/165) ======================= q-point: (-0.40 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.469 ( -12.318 8.934 2.183) 15.373 2.617 ( -6.791 -0.292 2.314) 7.181 3.492 ( -10.471 -7.226 1.315) 12.790 3.637 ( -11.993 -2.532 -6.241) 13.755 4.329 ( -1.632 0.191 1.791) 2.431 4.931 ( 3.230 3.955 -8.086) 9.563 5.051 ( -8.051 -3.333 -1.400) 8.825 5.183 ( -8.036 -4.534 1.736) 9.389 5.775 ( -6.815 -9.849 2.160) 12.170 10.029 ( 11.499 4.805 -0.183) 12.464 10.833 ( 6.214 3.017 -2.916) 7.498 11.529 ( 10.966 2.188 -5.690) 12.547 13.400 ( -6.365 0.342 0.852) 6.431 15.056 ( -1.129 0.310 -3.980) 4.148 15.468 ( 3.258 -0.026 10.659) 11.146 ======================= Grid point 749 (144/165) ======================= q-point: (-0.33 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.317 ( -12.199 4.543 5.095) 13.979 2.500 ( -7.397 1.624 5.762) 9.516 3.171 ( -15.616 -8.793 -2.668) 18.119 3.370 ( -13.520 -4.351 -9.212) 16.929 4.298 ( -1.514 -0.778 2.069) 2.680 4.770 ( -16.401 -6.472 4.146) 18.113 4.968 ( -8.128 -1.006 -8.364) 11.706 5.068 ( 1.195 1.903 -3.150) 3.869 5.549 ( -5.635 -8.971 1.763) 10.740 10.312 ( 14.230 4.931 -0.996) 15.093 11.052 ( 12.784 6.731 -1.006) 14.483 11.746 ( 12.051 -0.095 -8.846) 14.950 13.282 ( -6.389 -0.560 1.036) 6.497 15.035 ( -2.342 0.943 -4.135) 4.845 15.530 ( 3.385 0.716 13.298) 13.741 ======================= Grid point 750 (145/165) ======================= q-point: (-0.27 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.141 ( -11.247 2.200 9.349) 14.790 2.378 ( -8.463 1.359 12.447) 15.113 2.797 ( -15.778 -7.185 -10.368) 20.201 3.086 ( -12.636 -4.911 -11.326) 17.665 4.257 ( -2.385 -1.766 2.534) 3.902 4.360 ( -21.045 -6.118 8.391) 23.467 4.767 ( -11.308 -1.688 -10.554) 15.560 5.002 ( -9.811 -4.202 -2.331) 10.924 5.529 ( 10.118 0.068 0.068) 10.118 10.617 ( 14.684 3.518 -1.290) 15.154 11.400 ( 15.059 9.667 3.893) 18.313 11.956 ( 14.703 -4.082 -12.671) 19.834 13.172 ( -5.338 -0.247 0.744) 5.395 14.969 ( -6.284 -0.291 -2.514) 6.775 15.619 ( 5.415 2.930 12.402) 13.846 ======================= Grid point 751 (146/165) ======================= q-point: (-0.20 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.971 ( -9.946 1.843 13.781) 17.094 2.199 ( -11.548 -2.282 21.106) 24.167 2.528 ( -8.781 -0.632 -18.069) 20.100 2.833 ( -10.186 -4.501 -12.643) 16.848 3.870 ( -24.374 -5.265 13.911) 28.554 4.232 ( -1.424 -0.416 0.237) 1.502 4.553 ( -11.019 -0.672 -13.983) 17.815 4.725 ( -13.737 -5.209 -1.045) 14.729 5.836 ( 21.055 3.155 1.415) 21.337 10.887 ( 12.675 0.957 -0.377) 12.717 11.672 ( 3.065 6.849 5.124) 9.086 12.241 ( 23.690 -5.380 -10.817) 26.593 13.094 ( -3.754 0.926 -0.369) 3.884 14.786 ( -12.828 -2.281 -0.349) 13.034 15.813 ( 11.959 5.600 8.631) 15.775 ======================= Grid point 756 (147/165) ======================= q-point: ( 0.13 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.197 ( 8.350 8.474 7.058) 13.832 2.407 ( 6.239 11.654 14.518) 19.634 2.733 ( 8.712 10.503 -12.676) 18.625 2.999 ( 3.660 13.155 -10.495) 17.222 4.218 ( 4.402 9.178 7.008) 12.359 4.308 ( 7.346 12.083 3.658) 14.607 4.757 ( 5.676 10.654 -8.782) 14.928 4.925 ( 4.605 11.722 0.767) 12.617 5.525 ( -7.747 -12.151 0.637) 14.425 10.641 ( -8.169 -12.042 0.091) 14.552 11.580 ( -5.197 -20.295 7.362) 22.206 11.795 ( -13.091 -4.631 -9.659) 16.915 13.183 ( 3.462 3.932 -1.340) 5.408 14.947 ( 1.730 7.210 1.617) 7.589 15.708 ( 1.475 -8.277 2.920) 8.900 ======================= Grid point 757 (148/165) ======================= q-point: ( 0.20 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.415 ( 6.316 8.437 -0.123) 10.540 2.639 ( 3.998 14.503 6.984) 16.586 3.043 ( 13.539 10.146 -3.923) 17.367 3.235 ( 6.830 14.290 -8.749) 18.094 4.286 ( 2.249 0.628 0.894) 2.500 4.629 ( 8.036 14.227 7.580) 18.013 4.965 ( 5.723 10.096 -4.923) 12.607 5.075 ( -1.787 7.032 3.089) 7.885 5.370 ( 3.699 -5.478 0.530) 6.631 10.366 ( -9.077 -11.057 0.149) 14.306 11.172 ( -14.255 -13.899 2.558) 20.073 11.637 ( -3.856 -6.462 -2.284) 7.864 13.298 ( 4.053 5.539 -1.393) 7.003 14.998 ( -1.622 3.646 3.676) 5.426 15.672 ( 2.438 -6.947 -2.947) 7.930 ======================= Grid point 758 (149/165) ======================= q-point: ( 0.27 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.599 ( 4.194 9.197 -2.542) 10.422 2.831 ( -0.104 16.037 0.782) 16.057 3.388 ( 13.023 9.645 1.997) 16.328 3.506 ( 7.105 12.118 -7.250) 15.808 4.336 ( 3.203 0.266 0.059) 3.214 4.834 ( 1.228 7.625 6.461) 10.070 5.028 ( -4.929 4.880 2.789) 7.476 5.166 ( 6.855 6.117 -3.220) 9.735 5.520 ( 12.750 -1.137 3.034) 13.155 10.102 ( -8.869 -9.008 0.341) 12.646 10.861 ( -8.400 -6.520 1.933) 10.808 11.484 ( -5.222 -7.496 -0.284) 9.140 13.434 ( 3.597 7.110 -1.121) 8.047 14.991 ( -1.656 1.749 4.268) 4.901 15.629 ( 0.597 -7.191 -6.094) 9.445 ======================= Grid point 759 (150/165) ======================= q-point: ( 0.33 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.745 ( 0.799 10.237 -0.767) 10.297 2.965 ( -3.315 15.965 -4.508) 16.917 3.655 ( 5.852 3.579 -3.171) 7.557 3.717 ( 5.373 11.996 4.690) 13.956 4.414 ( 3.803 2.369 -2.435) 5.099 4.824 ( -5.347 2.871 3.126) 6.826 5.068 ( 2.429 3.315 2.873) 5.015 5.324 ( 5.234 3.159 -1.083) 6.208 5.723 ( 11.766 -3.346 3.491) 12.721 9.878 ( -6.864 -6.525 0.708) 9.497 10.737 ( -1.735 -1.177 0.831) 2.255 11.313 ( -5.314 -6.566 1.084) 8.516 13.559 ( 1.403 7.893 -0.768) 8.053 14.990 ( 0.205 0.890 4.040) 4.142 15.546 ( -1.471 -7.255 -6.778) 10.036 ======================= Grid point 760 (151/165) ======================= q-point: ( 0.40 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.829 ( -3.163 9.944 2.597) 10.753 3.030 ( -8.100 15.742 -8.415) 19.602 3.699 ( 0.317 -1.503 1.695) 2.287 3.914 ( 2.294 9.758 4.916) 11.165 4.482 ( -1.573 4.642 -3.737) 6.163 4.778 ( -0.439 0.263 -0.693) 0.862 5.133 ( 2.126 0.827 1.659) 2.821 5.407 ( 2.003 0.037 0.584) 2.087 5.849 ( 8.004 -6.950 2.723) 10.945 9.744 ( -2.097 -3.344 0.968) 4.064 10.740 ( 0.767 1.061 -1.208) 1.781 11.190 ( -1.339 -4.042 1.960) 4.688 13.632 ( -2.135 7.221 -0.328) 7.537 15.018 ( 1.861 0.678 2.910) 3.520 15.443 ( -1.696 -6.286 -4.855) 8.122 ======================= Grid point 761 (152/165) ======================= q-point: (-0.53 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.835 ( -5.727 6.580 3.888) 9.551 2.992 ( -14.503 16.505 -6.916) 23.035 3.667 ( -0.733 -4.266 4.459) 6.214 3.970 ( -5.211 5.402 0.327) 7.513 4.446 ( -5.351 2.271 -0.967) 5.892 4.824 ( 3.367 2.310 -4.494) 6.072 5.155 ( 0.277 -0.727 -0.356) 0.855 5.392 ( -2.394 -2.380 1.885) 3.866 5.858 ( 2.786 -10.136 2.017) 10.704 9.744 ( 4.039 0.049 0.928) 4.145 10.751 ( -0.260 0.382 -2.292) 2.338 11.209 ( 5.932 -0.476 0.447) 5.968 13.626 ( -5.650 5.173 0.189) 7.663 15.056 ( 1.371 0.385 -0.435) 1.489 15.379 ( 0.914 -3.836 0.648) 3.996 ======================= Grid point 762 (153/165) ======================= q-point: (-0.47 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.753 ( -8.245 1.255 0.285) 8.345 2.880 ( -17.025 17.633 1.229) 24.542 3.564 ( -5.418 -6.320 3.600) 9.070 3.844 ( -11.909 0.820 -4.906) 12.906 4.374 ( -3.471 -0.242 0.789) 3.568 4.922 ( 3.127 4.745 -5.312) 7.779 5.124 ( -2.907 -1.096 -2.001) 3.696 5.278 ( -6.816 -3.217 2.647) 7.988 5.744 ( -2.460 -12.155 1.894) 12.546 9.880 ( 9.406 2.420 0.511) 9.726 10.771 ( 2.843 0.809 -2.153) 3.657 11.357 ( 9.670 0.504 -2.564) 10.016 13.544 ( -7.876 2.689 0.542) 8.340 15.069 ( 0.053 0.146 -3.668) 3.671 15.400 ( 3.723 -0.948 6.585) 7.624 ======================= Grid point 763 (154/165) ======================= q-point: (-0.40 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.582 ( -11.479 0.933 -1.051) 11.564 2.756 ( -14.962 13.173 7.170) 21.185 3.336 ( -11.988 -7.445 0.141) 14.112 3.592 ( -14.953 -2.188 -7.849) 17.029 4.320 ( -1.996 -0.992 1.128) 2.498 4.948 ( -7.772 -3.062 -0.790) 8.391 5.078 ( 0.260 5.228 -1.992) 5.601 5.115 ( -8.289 -0.044 -1.622) 8.447 5.538 ( -5.526 -12.861 2.094) 14.153 10.109 ( 12.848 2.761 -0.287) 13.144 10.897 ( 9.816 2.721 -1.152) 10.251 11.536 ( 10.426 -1.176 -4.885) 11.573 13.415 ( -8.269 0.945 0.486) 8.337 15.069 ( -0.435 0.305 -3.290) 3.333 15.473 ( 4.062 1.147 8.327) 9.335 ======================= Grid point 764 (155/165) ======================= q-point: (-0.33 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.384 ( -12.110 1.825 2.220) 12.447 2.609 ( -13.367 6.757 10.217) 18.131 3.016 ( -15.627 -4.931 -5.815) 17.387 3.290 ( -15.152 -3.528 -9.384) 18.169 4.279 ( -1.726 -0.703 1.207) 2.220 4.665 ( -17.724 -3.513 6.177) 19.096 4.954 ( -9.883 0.138 -6.193) 11.664 5.129 ( -6.176 2.249 -1.386) 6.717 5.369 ( 3.718 -6.947 1.016) 7.945 10.377 ( 14.620 1.309 -0.805) 14.700 11.179 ( 17.479 4.377 1.743) 18.103 11.690 ( 9.747 -4.307 -6.717) 12.597 13.284 ( -7.079 0.540 -0.143) 7.101 15.046 ( -2.484 -0.770 -0.802) 2.721 15.568 ( 4.221 3.638 6.489) 8.553 ======================= Grid point 772 (156/165) ======================= q-point: ( 0.20 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.597 ( 5.977 9.106 -1.303) 10.970 2.948 ( 9.695 14.946 8.427) 19.708 3.254 ( 8.874 9.983 -3.543) 13.819 3.541 ( 5.756 15.176 -7.882) 18.043 4.305 ( 0.915 1.354 0.799) 1.819 4.884 ( 2.609 10.002 4.146) 11.137 5.091 ( 2.651 3.025 -2.678) 4.832 5.266 ( -5.098 5.158 0.228) 7.255 5.289 ( 8.221 2.920 1.630) 8.875 10.137 ( -6.617 -11.164 -0.243) 12.980 10.920 ( -6.888 -9.970 0.993) 12.158 11.503 ( -5.638 -6.835 -2.551) 9.221 13.432 ( 4.885 7.338 -0.515) 8.830 15.047 ( -2.105 1.248 1.395) 2.816 15.533 ( 1.461 -6.516 0.289) 6.684 ======================= Grid point 773 (157/165) ======================= q-point: ( 0.27 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.788 ( 4.781 9.199 -1.892) 10.538 3.194 ( -0.917 17.914 6.207) 18.981 3.544 ( 12.874 5.975 -3.128) 14.534 3.776 ( 3.463 13.806 -4.925) 15.061 4.354 ( 3.601 1.392 0.123) 3.862 4.952 ( -3.406 3.553 2.711) 5.619 5.100 ( -1.894 2.463 1.138) 3.308 5.301 ( 1.061 6.183 -1.007) 6.354 5.475 ( 11.368 -2.960 2.297) 11.969 9.917 ( -6.263 -8.902 0.311) 10.889 10.763 ( -3.111 -2.707 1.146) 4.280 11.335 ( -5.223 -7.128 -0.137) 8.838 13.596 ( 4.030 8.407 -0.678) 9.348 15.017 ( -1.973 1.007 2.388) 3.257 15.477 ( 0.229 -7.523 -3.353) 8.239 ======================= Grid point 774 (158/165) ======================= q-point: ( 0.33 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.939 ( 1.102 9.070 -0.798) 9.172 3.315 ( -3.291 14.273 3.370) 15.031 3.728 ( -0.719 6.283 -4.708) 7.884 3.969 ( 3.701 11.961 2.768) 12.823 4.474 ( 6.921 3.072 -3.040) 8.159 4.852 ( -7.785 -0.832 0.526) 7.847 5.121 ( 0.733 2.104 1.863) 2.905 5.374 ( 2.006 1.623 0.010) 2.580 5.612 ( 9.604 -7.037 2.086) 12.088 9.748 ( -3.639 -6.037 0.721) 7.085 10.743 ( 0.513 1.841 0.736) 2.048 11.182 ( -3.652 -6.288 1.447) 7.414 13.728 ( 0.759 8.178 -0.669) 8.241 15.010 ( -0.047 1.301 2.303) 2.646 15.392 ( -0.711 -7.531 -4.223) 8.664 ======================= Grid point 775 (159/165) ======================= q-point: ( 0.40 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.993 ( -4.601 6.972 1.016) 8.415 3.384 ( -4.845 13.021 -1.314) 13.955 3.692 ( -7.920 4.402 2.248) 9.336 4.103 ( -1.518 8.387 1.489) 8.652 4.574 ( -4.838 2.637 -2.328) 5.982 4.757 ( 4.254 -1.523 -3.200) 5.536 5.148 ( 0.318 0.794 0.971) 1.294 5.395 ( -0.151 -1.015 1.265) 1.629 5.666 ( 6.297 -10.253 1.470) 12.122 9.682 ( 1.474 -2.636 0.914) 3.155 10.774 ( -0.750 2.084 -0.408) 2.252 11.112 ( 2.588 -3.488 1.907) 4.744 13.776 ( -3.925 6.288 -0.338) 7.420 15.039 ( 1.246 1.493 0.360) 1.978 15.316 ( 0.595 -5.849 -1.821) 6.154 ======================= Grid point 777 (160/165) ======================= q-point: (-0.53 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.926 ( -8.459 3.391 0.695) 9.140 3.382 ( -14.310 17.803 -2.729) 23.004 3.573 ( -5.081 -3.848 7.720) 10.011 4.062 ( -10.005 3.161 -4.203) 11.303 4.439 ( -5.517 -3.126 -0.199) 6.344 4.899 ( 5.792 4.712 -3.549) 8.267 5.146 ( -0.820 -0.118 -0.369) 0.907 5.349 ( -3.530 -1.053 2.057) 4.219 5.624 ( 1.680 -11.797 1.239) 11.980 9.746 ( 7.014 0.116 0.829) 7.064 10.758 ( -1.051 0.162 -0.623) 1.232 11.199 ( 8.167 -0.559 0.181) 8.188 13.720 ( -7.796 3.568 0.065) 8.574 15.063 ( 0.365 -0.057 -2.759) 2.784 15.318 ( 4.055 -1.616 2.623) 5.093 ======================= Grid point 778 (161/165) ======================= q-point: (-0.47 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.779 ( -10.277 1.098 -0.828) 10.369 3.224 ( -20.439 12.751 5.771) 24.772 3.437 ( -6.231 -4.353 0.999) 7.666 3.840 ( -14.637 -1.615 -7.504) 16.527 4.348 ( -2.567 -1.512 0.562) 3.032 4.996 ( 0.002 0.818 -0.778) 1.129 5.123 ( -1.453 0.431 -1.010) 1.822 5.272 ( -5.719 4.316 0.985) 7.232 5.486 ( -3.325 -11.769 1.615) 12.336 9.917 ( 10.940 0.999 0.362) 10.991 10.780 ( 4.258 -0.121 -0.306) 4.271 11.353 ( 9.317 -0.702 -1.629) 9.484 13.588 ( -9.439 1.407 0.039) 9.544 15.060 ( 0.418 -1.388 -1.648) 2.195 15.408 ( 5.210 2.084 2.896) 6.315 ======================= Grid point 789 (162/165) ======================= q-point: ( 0.27 0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.971 ( 5.541 8.420 -0.646) 10.100 3.447 ( -3.053 3.955 5.286) 7.274 3.710 ( 16.682 12.093 2.617) 20.770 4.059 ( 2.732 13.447 -7.702) 15.736 4.389 ( 2.421 2.091 -0.065) 3.199 4.953 ( -3.935 -4.158 -0.444) 5.742 5.140 ( -0.058 1.574 0.673) 1.713 5.383 ( 3.138 0.650 0.374) 3.227 5.440 ( -1.382 1.129 1.547) 2.362 9.748 ( -4.064 -7.158 0.654) 8.257 10.755 ( 0.431 1.689 0.883) 1.954 11.188 ( -4.696 -7.215 0.630) 8.631 13.761 ( 4.489 7.211 -0.443) 8.506 15.041 ( -1.333 1.428 -0.216) 1.965 15.329 ( -1.025 -6.671 -0.847) 6.802 ======================= Grid point 790 (163/165) ======================= q-point: ( 0.33 0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.123 ( 0.319 8.786 0.037) 8.792 3.414 ( 0.073 -2.787 2.920) 4.037 3.992 ( -3.353 15.588 6.111) 17.076 4.206 ( -0.580 11.995 -4.430) 12.800 4.523 ( 11.425 1.446 -3.862) 12.146 4.765 ( -9.260 -8.096 -1.660) 12.412 5.159 ( 0.078 1.442 1.259) 1.916 5.392 ( -0.758 0.306 0.684) 1.066 5.465 ( 5.201 -6.252 1.218) 8.223 9.643 ( -1.016 -3.861 0.756) 4.063 10.810 ( 0.975 4.517 1.282) 4.795 11.051 ( -1.762 -6.470 1.862) 6.959 13.872 ( 0.246 5.355 -0.738) 5.412 15.051 ( -0.040 2.891 0.199) 2.898 15.244 ( -0.211 -6.690 -1.983) 6.981 ======================= Grid point 791 (164/165) ======================= q-point: (-0.60 0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.116 ( -8.203 4.361 0.703) 9.317 3.435 ( 4.642 -2.761 1.242) 5.542 3.941 ( -16.775 12.726 7.953) 22.508 4.256 ( -6.712 6.357 -5.965) 11.002 4.496 ( -7.466 -8.497 -1.761) 11.447 4.783 ( 12.022 2.424 -3.177) 12.668 5.163 ( -0.810 0.403 0.915) 1.287 5.383 ( -0.692 0.615 1.452) 1.722 5.472 ( 3.276 -7.295 0.723) 8.030 9.642 ( 3.814 -1.031 0.782) 4.027 10.813 ( -4.117 1.260 1.039) 4.429 11.054 ( 6.771 -1.881 1.715) 7.234 13.871 ( -4.956 2.574 -0.582) 5.615 15.069 ( -1.143 0.701 -1.478) 1.996 15.224 ( 4.234 -2.195 -0.107) 4.770 ======================= Grid point 805 (165/165) ======================= q-point: ( 0.33 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 7.23e-05 7.23e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.295 ( -3.501 -7.002 1.135) 7.910 3.295 ( 3.501 7.002 1.135) 7.910 4.167 ( -0.000 -0.000 13.758) 13.758 4.467 ( -0.000 -0.000 -11.536) 11.536 4.543 ( -3.072 -6.144 -2.576) 7.336 4.543 ( 3.072 6.144 -2.576) 7.336 5.174 ( -0.000 -0.000 1.202) 1.202 5.395 ( -0.314 -0.628 0.961) 1.190 5.395 ( 0.314 0.628 0.961) 1.190 9.601 ( -0.000 -0.000 0.727) 0.727 10.921 ( -2.716 -5.432 1.904) 6.364 10.921 ( 2.716 5.432 1.904) 6.364 13.930 ( -0.000 -0.000 -0.887) 0.887 15.128 ( -1.970 -3.941 -0.925) 4.502 15.128 ( 1.970 3.941 -0.925) 4.502 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/23625 10.0 2408.844 2408.844 1745.903 -0.000 0.000 0.000 3/23625 20.0 902.551 902.551 937.803 -0.000 -0.000 0.000 3/23625 30.0 389.343 389.343 342.471 -0.000 -0.000 0.000 3/23625 40.0 214.821 214.821 170.623 -0.000 -0.000 0.000 3/23625 50.0 148.101 148.101 109.757 -0.000 -0.000 0.000 3/23625 60.0 115.352 115.352 81.727 -0.000 -0.000 0.000 3/23625 70.0 95.601 95.601 65.852 -0.000 -0.000 0.000 3/23625 80.0 81.855 81.855 55.409 -0.000 -0.000 0.000 3/23625 90.0 71.407 71.407 47.820 -0.000 -0.000 0.000 3/23625 100.0 63.072 63.072 41.959 -0.000 -0.000 0.000 3/23625 110.0 56.251 56.251 37.268 -0.000 -0.000 0.000 3/23625 120.0 50.586 50.586 33.433 -0.000 -0.000 0.000 3/23625 130.0 45.836 45.836 30.252 -0.000 -0.000 0.000 3/23625 140.0 41.819 41.819 27.583 -0.000 -0.000 0.000 3/23625 150.0 38.396 38.396 25.319 -0.000 -0.000 0.000 3/23625 160.0 35.457 35.457 23.384 -0.000 -0.000 0.000 3/23625 170.0 32.916 32.916 21.713 -0.000 -0.000 0.000 3/23625 180.0 30.702 30.702 20.261 -0.000 -0.000 0.000 3/23625 190.0 28.761 28.761 18.988 -0.000 -0.000 0.000 3/23625 200.0 27.047 27.047 17.865 -0.000 -0.000 0.000 3/23625 210.0 25.524 25.524 16.868 -0.000 -0.000 0.000 3/23625 220.0 24.164 24.164 15.977 -0.000 -0.000 0.000 3/23625 230.0 22.943 22.943 15.176 -0.000 -0.000 0.000 3/23625 240.0 21.841 21.841 14.454 -0.000 -0.000 0.000 3/23625 250.0 20.841 20.841 13.798 -0.000 -0.000 0.000 3/23625 260.0 19.931 19.931 13.201 -0.000 -0.000 0.000 3/23625 270.0 19.099 19.099 12.654 -0.000 -0.000 0.000 3/23625 280.0 18.335 18.335 12.153 -0.000 -0.000 0.000 3/23625 290.0 17.631 17.631 11.690 -0.000 -0.000 0.000 3/23625 300.0 16.981 16.981 11.262 -0.000 -0.000 0.000 3/23625 310.0 16.378 16.378 10.866 -0.000 -0.000 0.000 3/23625 320.0 15.818 15.818 10.497 -0.000 -0.000 0.000 3/23625 330.0 15.296 15.296 10.153 -0.000 -0.000 0.000 3/23625 340.0 14.808 14.808 9.832 -0.000 -0.000 0.000 3/23625 350.0 14.352 14.352 9.531 -0.000 -0.000 0.000 3/23625 360.0 13.924 13.924 9.248 -0.000 -0.000 0.000 3/23625 370.0 13.521 13.521 8.983 -0.000 -0.000 0.000 3/23625 380.0 13.141 13.141 8.732 -0.000 -0.000 0.000 3/23625 390.0 12.783 12.783 8.496 -0.000 -0.000 0.000 3/23625 400.0 12.445 12.445 8.272 -0.000 -0.000 0.000 3/23625 410.0 12.124 12.124 8.060 -0.000 -0.000 0.000 3/23625 420.0 11.820 11.820 7.859 -0.000 -0.000 0.000 3/23625 430.0 11.531 11.531 7.668 -0.000 -0.000 0.000 3/23625 440.0 11.257 11.257 7.486 -0.000 -0.000 0.000 3/23625 450.0 10.995 10.995 7.313 -0.000 -0.000 0.000 3/23625 460.0 10.746 10.746 7.148 -0.000 -0.000 0.000 3/23625 470.0 10.508 10.508 6.990 -0.000 -0.000 0.000 3/23625 480.0 10.281 10.281 6.840 -0.000 -0.000 0.000 3/23625 490.0 10.063 10.063 6.696 -0.000 -0.000 0.000 3/23625 500.0 9.855 9.855 6.558 -0.000 -0.000 0.000 3/23625 510.0 9.656 9.656 6.425 -0.000 -0.000 0.000 3/23625 520.0 9.464 9.464 6.298 -0.000 -0.000 0.000 3/23625 530.0 9.280 9.280 6.176 -0.000 -0.000 0.000 3/23625 540.0 9.104 9.104 6.059 -0.000 -0.000 0.000 3/23625 550.0 8.934 8.934 5.946 -0.000 -0.000 0.000 3/23625 560.0 8.770 8.770 5.838 -0.000 -0.000 0.000 3/23625 570.0 8.612 8.612 5.733 -0.000 -0.000 0.000 3/23625 580.0 8.461 8.461 5.633 -0.000 -0.000 0.000 3/23625 590.0 8.314 8.314 5.535 -0.000 -0.000 0.000 3/23625 600.0 8.173 8.173 5.441 -0.000 -0.000 0.000 3/23625 610.0 8.036 8.036 5.351 -0.000 -0.000 0.000 3/23625 620.0 7.904 7.904 5.263 -0.000 -0.000 0.000 3/23625 630.0 7.776 7.776 5.178 -0.000 -0.000 0.000 3/23625 640.0 7.653 7.653 5.096 -0.000 -0.000 0.000 3/23625 650.0 7.533 7.533 5.016 -0.000 -0.000 0.000 3/23625 660.0 7.417 7.417 4.939 -0.000 -0.000 0.000 3/23625 670.0 7.305 7.305 4.865 -0.000 -0.000 0.000 3/23625 680.0 7.196 7.196 4.792 -0.000 -0.000 0.000 3/23625 690.0 7.090 7.090 4.722 -0.000 -0.000 0.000 3/23625 700.0 6.988 6.988 4.654 -0.000 -0.000 0.000 3/23625 710.0 6.888 6.888 4.588 -0.000 -0.000 0.000 3/23625 720.0 6.792 6.792 4.523 -0.000 -0.000 0.000 3/23625 730.0 6.698 6.698 4.461 -0.000 -0.000 0.000 3/23625 740.0 6.606 6.606 4.400 -0.000 -0.000 0.000 3/23625 750.0 6.517 6.517 4.341 -0.000 -0.000 0.000 3/23625 760.0 6.431 6.431 4.283 -0.000 -0.000 0.000 3/23625 770.0 6.346 6.346 4.227 -0.000 -0.000 0.000 3/23625 780.0 6.264 6.264 4.173 -0.000 -0.000 0.000 3/23625 790.0 6.185 6.185 4.120 -0.000 -0.000 0.000 3/23625 800.0 6.107 6.107 4.068 -0.000 -0.000 0.000 3/23625 810.0 6.031 6.031 4.017 -0.000 -0.000 0.000 3/23625 820.0 5.957 5.957 3.968 -0.000 -0.000 0.000 3/23625 830.0 5.885 5.885 3.920 -0.000 -0.000 0.000 3/23625 840.0 5.814 5.814 3.873 -0.000 -0.000 0.000 3/23625 850.0 5.745 5.745 3.827 -0.000 -0.000 0.000 3/23625 860.0 5.678 5.678 3.783 -0.000 -0.000 0.000 3/23625 870.0 5.613 5.613 3.739 -0.000 -0.000 0.000 3/23625 880.0 5.549 5.549 3.697 -0.000 -0.000 0.000 3/23625 890.0 5.486 5.486 3.655 -0.000 -0.000 0.000 3/23625 900.0 5.425 5.425 3.614 -0.000 -0.000 0.000 3/23625 910.0 5.365 5.365 3.574 -0.000 -0.000 0.000 3/23625 920.0 5.307 5.307 3.535 -0.000 -0.000 0.000 3/23625 930.0 5.249 5.249 3.497 -0.000 -0.000 0.000 3/23625 940.0 5.193 5.193 3.460 -0.000 -0.000 0.000 3/23625 950.0 5.139 5.139 3.424 -0.000 -0.000 0.000 3/23625 960.0 5.085 5.085 3.388 -0.000 -0.000 0.000 3/23625 970.0 5.032 5.032 3.353 -0.000 -0.000 0.000 3/23625 980.0 4.981 4.981 3.319 -0.000 -0.000 0.000 3/23625 990.0 4.931 4.931 3.285 -0.000 -0.000 0.000 3/23625 1000.0 4.881 4.881 3.252 -0.000 -0.000 0.000 3/23625 Thermal conductivity related properties were written into "kappa-m15157.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:23:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|