----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:15:34]------------------------- 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 3.733332471339502 0.000000000000000 0.000000000000000 b -1.866666235669751 3.233160760953348 0.000000000000000 c 0.000000000000000 0.000000000000000 6.656001610000000 Atomic positions (fractional): *1 Tm 0.66666666666667 0.33333333333333 0.79159921264724 168.934 2 Tm 0.33333333333333 0.66666666666667 0.20840078735276 168.934 *3 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 *4 O 0.66666666666667 0.33333333333333 0.12583552255865 15.999 5 O 0.33333333333333 0.66666666666667 0.87416447744135 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.733332471339502 0.000000000000000 0.000000000000000 b -1.866666235669751 3.233160760953348 0.000000000000000 c 0.000000000000000 0.000000000000000 6.656001610000000 Atomic positions (fractional): *1 Tm 0.66666666666667 0.33333333333333 0.79159921264724 168.934 > 1 2 Tm 0.33333333333333 0.66666666666667 0.20840078735276 168.934 > 2 *3 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 3 *4 O 0.66666666666667 0.33333333333333 0.12583552255865 15.999 > 4 5 O 0.33333333333333 0.66666666666667 0.87416447744135 15.999 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.199997414018506 0.000000000000000 0.000000000000000 b -5.599998707009253 9.699482282860044 0.000000000000000 c 0.000000000000000 0.000000000000000 13.312003219999999 Atomic positions (fractional): *1 Tm 0.22222222222222 0.11111111111111 0.39579960632362 168.934 > 1 2 Tm 0.55555555555556 0.11111111111111 0.39579960632362 168.934 > 1 3 Tm 0.88888888888889 0.11111111111111 0.39579960632362 168.934 > 1 4 Tm 0.22222222222222 0.44444444444444 0.39579960632362 168.934 > 1 5 Tm 0.55555555555556 0.44444444444444 0.39579960632362 168.934 > 1 6 Tm 0.88888888888889 0.44444444444444 0.39579960632362 168.934 > 1 7 Tm 0.22222222222222 0.77777777777778 0.39579960632362 168.934 > 1 8 Tm 0.55555555555556 0.77777777777778 0.39579960632362 168.934 > 1 9 Tm 0.88888888888889 0.77777777777778 0.39579960632362 168.934 > 1 10 Tm 0.22222222222222 0.11111111111111 0.89579960632362 168.934 > 1 11 Tm 0.55555555555556 0.11111111111111 0.89579960632362 168.934 > 1 12 Tm 0.88888888888889 0.11111111111111 0.89579960632362 168.934 > 1 13 Tm 0.22222222222222 0.44444444444444 0.89579960632362 168.934 > 1 14 Tm 0.55555555555556 0.44444444444444 0.89579960632362 168.934 > 1 15 Tm 0.88888888888889 0.44444444444444 0.89579960632362 168.934 > 1 16 Tm 0.22222222222222 0.77777777777778 0.89579960632362 168.934 > 1 17 Tm 0.55555555555556 0.77777777777778 0.89579960632362 168.934 > 1 18 Tm 0.88888888888889 0.77777777777778 0.89579960632362 168.934 > 1 19 Tm 0.11111111111111 0.22222222222222 0.10420039367638 168.934 > 2 20 Tm 0.44444444444444 0.22222222222222 0.10420039367638 168.934 > 2 21 Tm 0.77777777777778 0.22222222222222 0.10420039367638 168.934 > 2 22 Tm 0.11111111111111 0.55555555555556 0.10420039367638 168.934 > 2 23 Tm 0.44444444444444 0.55555555555556 0.10420039367638 168.934 > 2 24 Tm 0.77777777777778 0.55555555555556 0.10420039367638 168.934 > 2 25 Tm 0.11111111111111 0.88888888888889 0.10420039367638 168.934 > 2 26 Tm 0.44444444444444 0.88888888888889 0.10420039367638 168.934 > 2 27 Tm 0.77777777777778 0.88888888888889 0.10420039367638 168.934 > 2 28 Tm 0.11111111111111 0.22222222222222 0.60420039367638 168.934 > 2 29 Tm 0.44444444444444 0.22222222222222 0.60420039367638 168.934 > 2 30 Tm 0.77777777777778 0.22222222222222 0.60420039367638 168.934 > 2 31 Tm 0.11111111111111 0.55555555555556 0.60420039367638 168.934 > 2 32 Tm 0.44444444444444 0.55555555555556 0.60420039367638 168.934 > 2 33 Tm 0.77777777777778 0.55555555555556 0.60420039367638 168.934 > 2 34 Tm 0.11111111111111 0.88888888888889 0.60420039367638 168.934 > 2 35 Tm 0.44444444444444 0.88888888888889 0.60420039367638 168.934 > 2 36 Tm 0.77777777777778 0.88888888888889 0.60420039367638 168.934 > 2 *37 Se 0.00000000000000 0.00000000000000 0.25000000000000 78.960 > 3 38 Se 0.33333333333333 0.00000000000000 0.25000000000000 78.960 > 3 39 Se 0.66666666666667 0.00000000000000 0.25000000000000 78.960 > 3 40 Se 0.00000000000000 0.33333333333333 0.25000000000000 78.960 > 3 41 Se 0.33333333333333 0.33333333333333 0.25000000000000 78.960 > 3 42 Se 0.66666666666667 0.33333333333333 0.25000000000000 78.960 > 3 43 Se 0.00000000000000 0.66666666666667 0.25000000000000 78.960 > 3 44 Se 0.33333333333333 0.66666666666667 0.25000000000000 78.960 > 3 45 Se 0.66666666666667 0.66666666666667 0.25000000000000 78.960 > 3 46 Se 0.00000000000000 0.00000000000000 0.75000000000000 78.960 > 3 47 Se 0.33333333333333 0.00000000000000 0.75000000000000 78.960 > 3 48 Se 0.66666666666667 0.00000000000000 0.75000000000000 78.960 > 3 49 Se 0.00000000000000 0.33333333333333 0.75000000000000 78.960 > 3 50 Se 0.33333333333333 0.33333333333333 0.75000000000000 78.960 > 3 51 Se 0.66666666666667 0.33333333333333 0.75000000000000 78.960 > 3 52 Se 0.00000000000000 0.66666666666667 0.75000000000000 78.960 > 3 53 Se 0.33333333333333 0.66666666666667 0.75000000000000 78.960 > 3 54 Se 0.66666666666667 0.66666666666667 0.75000000000000 78.960 > 3 *55 O 0.22222222222222 0.11111111111111 0.06291776127933 15.999 > 4 56 O 0.55555555555556 0.11111111111111 0.06291776127933 15.999 > 4 57 O 0.88888888888889 0.11111111111111 0.06291776127933 15.999 > 4 58 O 0.22222222222222 0.44444444444444 0.06291776127933 15.999 > 4 59 O 0.55555555555556 0.44444444444444 0.06291776127933 15.999 > 4 60 O 0.88888888888889 0.44444444444444 0.06291776127933 15.999 > 4 61 O 0.22222222222222 0.77777777777778 0.06291776127933 15.999 > 4 62 O 0.55555555555556 0.77777777777778 0.06291776127933 15.999 > 4 63 O 0.88888888888889 0.77777777777778 0.06291776127933 15.999 > 4 64 O 0.22222222222222 0.11111111111111 0.56291776127933 15.999 > 4 65 O 0.55555555555556 0.11111111111111 0.56291776127933 15.999 > 4 66 O 0.88888888888889 0.11111111111111 0.56291776127933 15.999 > 4 67 O 0.22222222222222 0.44444444444444 0.56291776127933 15.999 > 4 68 O 0.55555555555556 0.44444444444444 0.56291776127933 15.999 > 4 69 O 0.88888888888889 0.44444444444444 0.56291776127933 15.999 > 4 70 O 0.22222222222222 0.77777777777778 0.56291776127933 15.999 > 4 71 O 0.55555555555556 0.77777777777778 0.56291776127933 15.999 > 4 72 O 0.88888888888889 0.77777777777778 0.56291776127933 15.999 > 4 73 O 0.11111111111111 0.22222222222222 0.43708223872067 15.999 > 5 74 O 0.44444444444444 0.22222222222222 0.43708223872067 15.999 > 5 75 O 0.77777777777778 0.22222222222222 0.43708223872067 15.999 > 5 76 O 0.11111111111111 0.55555555555556 0.43708223872067 15.999 > 5 77 O 0.44444444444444 0.55555555555556 0.43708223872067 15.999 > 5 78 O 0.77777777777778 0.55555555555556 0.43708223872067 15.999 > 5 79 O 0.11111111111111 0.88888888888889 0.43708223872067 15.999 > 5 80 O 0.44444444444444 0.88888888888889 0.43708223872067 15.999 > 5 81 O 0.77777777777778 0.88888888888889 0.43708223872067 15.999 > 5 82 O 0.11111111111111 0.22222222222222 0.93708223872067 15.999 > 5 83 O 0.44444444444444 0.22222222222222 0.93708223872067 15.999 > 5 84 O 0.77777777777778 0.22222222222222 0.93708223872067 15.999 > 5 85 O 0.11111111111111 0.55555555555556 0.93708223872067 15.999 > 5 86 O 0.44444444444444 0.55555555555556 0.93708223872067 15.999 > 5 87 O 0.77777777777778 0.55555555555556 0.93708223872067 15.999 > 5 88 O 0.11111111111111 0.88888888888889 0.93708223872067 15.999 > 5 89 O 0.44444444444444 0.88888888888889 0.93708223872067 15.999 > 5 90 O 0.77777777777778 0.88888888888889 0.93708223872067 15.999 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.7849152 0.0000000 0.0000000 0.0000000 5.7849152 0.0000000 0.0000000 0.0000000 5.5853790 -------------------------- Born effective charges -------------------------- 1 Tm 3.6481730 0.0000000 0.0000000 0.0000000 3.6481730 0.0000000 0.0000000 0.0000000 4.0441641 2 Tm 3.6481730 0.0000000 0.0000000 0.0000000 3.6481730 0.0000000 0.0000000 0.0000000 4.0441641 3 Se -2.0601372 -0.0000000 0.0000000 -0.0000000 -2.0601372 0.0000000 0.0000000 0.0000000 -2.2306911 4 O -2.6181044 -0.0000000 0.0000000 -0.0000000 -2.6181044 0.0000000 0.0000000 0.0000000 -2.9288185 5 O -2.6181044 -0.0000000 0.0000000 -0.0000000 -2.6181044 0.0000000 0.0000000 0.0000000 -2.9288185 ---------------------------------------------------------------------------- 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): 0.004 Solver_block: 80 / 80 - Time: 0.093 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.099 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 270/270 Permutation basis: 2400/2400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 224 Number of blocks in projector: 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 23:15:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:15:37]------------------------- 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 3.733332471339502 0.000000000000000 0.000000000000000 b -1.866666235669751 3.233160760953348 0.000000000000000 c 0.000000000000000 0.000000000000000 6.656001610000000 Atomic positions (fractional): 1 Tm 0.66666666666667 0.33333333333333 0.79159921264724 168.934 2 Tm 0.33333333333333 0.66666666666667 0.20840078735276 168.934 3 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 4 O 0.66666666666667 0.33333333333333 0.12583552255865 15.999 5 O 0.33333333333333 0.66666666666667 0.87416447744135 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.199997414018506 0.000000000000000 0.000000000000000 b -5.599998707009253 9.699482282860044 0.000000000000000 c 0.000000000000000 0.000000000000000 13.312003219999999 Atomic positions (fractional): 1 Tm 0.22222222222222 0.11111111111111 0.39579960632362 168.934 > 1 2 Tm 0.55555555555556 0.11111111111111 0.39579960632362 168.934 > 1 3 Tm 0.88888888888889 0.11111111111111 0.39579960632362 168.934 > 1 4 Tm 0.22222222222222 0.44444444444444 0.39579960632362 168.934 > 1 5 Tm 0.55555555555556 0.44444444444444 0.39579960632362 168.934 > 1 6 Tm 0.88888888888889 0.44444444444444 0.39579960632362 168.934 > 1 7 Tm 0.22222222222222 0.77777777777778 0.39579960632362 168.934 > 1 8 Tm 0.55555555555556 0.77777777777778 0.39579960632362 168.934 > 1 9 Tm 0.88888888888889 0.77777777777778 0.39579960632362 168.934 > 1 10 Tm 0.22222222222222 0.11111111111111 0.89579960632362 168.934 > 1 11 Tm 0.55555555555556 0.11111111111111 0.89579960632362 168.934 > 1 12 Tm 0.88888888888889 0.11111111111111 0.89579960632362 168.934 > 1 13 Tm 0.22222222222222 0.44444444444444 0.89579960632362 168.934 > 1 14 Tm 0.55555555555556 0.44444444444444 0.89579960632362 168.934 > 1 15 Tm 0.88888888888889 0.44444444444444 0.89579960632362 168.934 > 1 16 Tm 0.22222222222222 0.77777777777778 0.89579960632362 168.934 > 1 17 Tm 0.55555555555556 0.77777777777778 0.89579960632362 168.934 > 1 18 Tm 0.88888888888889 0.77777777777778 0.89579960632362 168.934 > 1 19 Tm 0.11111111111111 0.22222222222222 0.10420039367638 168.934 > 19 20 Tm 0.44444444444444 0.22222222222222 0.10420039367638 168.934 > 19 21 Tm 0.77777777777778 0.22222222222222 0.10420039367638 168.934 > 19 22 Tm 0.11111111111111 0.55555555555556 0.10420039367638 168.934 > 19 23 Tm 0.44444444444444 0.55555555555556 0.10420039367638 168.934 > 19 24 Tm 0.77777777777778 0.55555555555556 0.10420039367638 168.934 > 19 25 Tm 0.11111111111111 0.88888888888889 0.10420039367638 168.934 > 19 26 Tm 0.44444444444444 0.88888888888889 0.10420039367638 168.934 > 19 27 Tm 0.77777777777778 0.88888888888889 0.10420039367638 168.934 > 19 28 Tm 0.11111111111111 0.22222222222222 0.60420039367638 168.934 > 19 29 Tm 0.44444444444444 0.22222222222222 0.60420039367638 168.934 > 19 30 Tm 0.77777777777778 0.22222222222222 0.60420039367638 168.934 > 19 31 Tm 0.11111111111111 0.55555555555556 0.60420039367638 168.934 > 19 32 Tm 0.44444444444444 0.55555555555556 0.60420039367638 168.934 > 19 33 Tm 0.77777777777778 0.55555555555556 0.60420039367638 168.934 > 19 34 Tm 0.11111111111111 0.88888888888889 0.60420039367638 168.934 > 19 35 Tm 0.44444444444444 0.88888888888889 0.60420039367638 168.934 > 19 36 Tm 0.77777777777778 0.88888888888889 0.60420039367638 168.934 > 19 37 Se 0.00000000000000 0.00000000000000 0.25000000000000 78.960 > 37 38 Se 0.33333333333333 0.00000000000000 0.25000000000000 78.960 > 37 39 Se 0.66666666666667 0.00000000000000 0.25000000000000 78.960 > 37 40 Se 0.00000000000000 0.33333333333333 0.25000000000000 78.960 > 37 41 Se 0.33333333333333 0.33333333333333 0.25000000000000 78.960 > 37 42 Se 0.66666666666667 0.33333333333333 0.25000000000000 78.960 > 37 43 Se 0.00000000000000 0.66666666666667 0.25000000000000 78.960 > 37 44 Se 0.33333333333333 0.66666666666667 0.25000000000000 78.960 > 37 45 Se 0.66666666666667 0.66666666666667 0.25000000000000 78.960 > 37 46 Se 0.00000000000000 0.00000000000000 0.75000000000000 78.960 > 37 47 Se 0.33333333333333 0.00000000000000 0.75000000000000 78.960 > 37 48 Se 0.66666666666667 0.00000000000000 0.75000000000000 78.960 > 37 49 Se 0.00000000000000 0.33333333333333 0.75000000000000 78.960 > 37 50 Se 0.33333333333333 0.33333333333333 0.75000000000000 78.960 > 37 51 Se 0.66666666666667 0.33333333333333 0.75000000000000 78.960 > 37 52 Se 0.00000000000000 0.66666666666667 0.75000000000000 78.960 > 37 53 Se 0.33333333333333 0.66666666666667 0.75000000000000 78.960 > 37 54 Se 0.66666666666667 0.66666666666667 0.75000000000000 78.960 > 37 55 O 0.22222222222222 0.11111111111111 0.06291776127933 15.999 > 55 56 O 0.55555555555556 0.11111111111111 0.06291776127933 15.999 > 55 57 O 0.88888888888889 0.11111111111111 0.06291776127933 15.999 > 55 58 O 0.22222222222222 0.44444444444444 0.06291776127933 15.999 > 55 59 O 0.55555555555556 0.44444444444444 0.06291776127933 15.999 > 55 60 O 0.88888888888889 0.44444444444444 0.06291776127933 15.999 > 55 61 O 0.22222222222222 0.77777777777778 0.06291776127933 15.999 > 55 62 O 0.55555555555556 0.77777777777778 0.06291776127933 15.999 > 55 63 O 0.88888888888889 0.77777777777778 0.06291776127933 15.999 > 55 64 O 0.22222222222222 0.11111111111111 0.56291776127933 15.999 > 55 65 O 0.55555555555556 0.11111111111111 0.56291776127933 15.999 > 55 66 O 0.88888888888889 0.11111111111111 0.56291776127933 15.999 > 55 67 O 0.22222222222222 0.44444444444444 0.56291776127933 15.999 > 55 68 O 0.55555555555556 0.44444444444444 0.56291776127933 15.999 > 55 69 O 0.88888888888889 0.44444444444444 0.56291776127933 15.999 > 55 70 O 0.22222222222222 0.77777777777778 0.56291776127933 15.999 > 55 71 O 0.55555555555556 0.77777777777778 0.56291776127933 15.999 > 55 72 O 0.88888888888889 0.77777777777778 0.56291776127933 15.999 > 55 73 O 0.11111111111111 0.22222222222222 0.43708223872067 15.999 > 73 74 O 0.44444444444444 0.22222222222222 0.43708223872067 15.999 > 73 75 O 0.77777777777778 0.22222222222222 0.43708223872067 15.999 > 73 76 O 0.11111111111111 0.55555555555556 0.43708223872067 15.999 > 73 77 O 0.44444444444444 0.55555555555556 0.43708223872067 15.999 > 73 78 O 0.77777777777778 0.55555555555556 0.43708223872067 15.999 > 73 79 O 0.11111111111111 0.88888888888889 0.43708223872067 15.999 > 73 80 O 0.44444444444444 0.88888888888889 0.43708223872067 15.999 > 73 81 O 0.77777777777778 0.88888888888889 0.43708223872067 15.999 > 73 82 O 0.11111111111111 0.22222222222222 0.93708223872067 15.999 > 73 83 O 0.44444444444444 0.22222222222222 0.93708223872067 15.999 > 73 84 O 0.77777777777778 0.22222222222222 0.93708223872067 15.999 > 73 85 O 0.11111111111111 0.55555555555556 0.93708223872067 15.999 > 73 86 O 0.44444444444444 0.55555555555556 0.93708223872067 15.999 > 73 87 O 0.77777777777778 0.55555555555556 0.93708223872067 15.999 > 73 88 O 0.11111111111111 0.88888888888889 0.93708223872067 15.999 > 73 89 O 0.44444444444444 0.88888888888889 0.93708223872067 15.999 > 73 90 O 0.77777777777778 0.88888888888889 0.93708223872067 15.999 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.7849152 0.0000000 0.0000000 0.0000000 5.7849152 0.0000000 0.0000000 0.0000000 5.5853790 -------------------------- Born effective charges -------------------------- 1 Tm 3.6481730 0.0000000 0.0000000 0.0000000 3.6481730 0.0000000 0.0000000 0.0000000 4.0441641 2 Tm 3.6481730 0.0000000 0.0000000 0.0000000 3.6481730 0.0000000 0.0000000 0.0000000 4.0441641 3 Se -2.0601372 -0.0000000 0.0000000 -0.0000000 -2.0601372 0.0000000 0.0000000 0.0000000 -2.2306911 4 O -2.6181044 -0.0000000 0.0000000 -0.0000000 -2.6181044 0.0000000 0.0000000 0.0000000 -2.9288185 5 O -2.6181044 -0.0000000 0.0000000 -0.0000000 -2.6181044 0.0000000 0.0000000 0.0000000 -2.9288185 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xzx) -0.00000000 (xzx) -0.00000000 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) 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 23:15:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:15:42]------------------------- 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 3.733332471339502 0.000000000000000 0.000000000000000 b -1.866666235669751 3.233160760953348 0.000000000000000 c 0.000000000000000 0.000000000000000 6.656001610000000 Atomic positions (fractional): 1 Tm 0.66666666666667 0.33333333333333 0.79159921264724 168.934 2 Tm 0.33333333333333 0.66666666666667 0.20840078735276 168.934 3 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 4 O 0.66666666666667 0.33333333333333 0.12583552255865 15.999 5 O 0.33333333333333 0.66666666666667 0.87416447744135 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.199997414018506 0.000000000000000 0.000000000000000 b -5.599998707009253 9.699482282860044 0.000000000000000 c 0.000000000000000 0.000000000000000 13.312003219999999 Atomic positions (fractional): 1 Tm 0.22222222222222 0.11111111111111 0.39579960632362 168.934 > 1 2 Tm 0.55555555555556 0.11111111111111 0.39579960632362 168.934 > 1 3 Tm 0.88888888888889 0.11111111111111 0.39579960632362 168.934 > 1 4 Tm 0.22222222222222 0.44444444444444 0.39579960632362 168.934 > 1 5 Tm 0.55555555555556 0.44444444444444 0.39579960632362 168.934 > 1 6 Tm 0.88888888888889 0.44444444444444 0.39579960632362 168.934 > 1 7 Tm 0.22222222222222 0.77777777777778 0.39579960632362 168.934 > 1 8 Tm 0.55555555555556 0.77777777777778 0.39579960632362 168.934 > 1 9 Tm 0.88888888888889 0.77777777777778 0.39579960632362 168.934 > 1 10 Tm 0.22222222222222 0.11111111111111 0.89579960632362 168.934 > 1 11 Tm 0.55555555555556 0.11111111111111 0.89579960632362 168.934 > 1 12 Tm 0.88888888888889 0.11111111111111 0.89579960632362 168.934 > 1 13 Tm 0.22222222222222 0.44444444444444 0.89579960632362 168.934 > 1 14 Tm 0.55555555555556 0.44444444444444 0.89579960632362 168.934 > 1 15 Tm 0.88888888888889 0.44444444444444 0.89579960632362 168.934 > 1 16 Tm 0.22222222222222 0.77777777777778 0.89579960632362 168.934 > 1 17 Tm 0.55555555555556 0.77777777777778 0.89579960632362 168.934 > 1 18 Tm 0.88888888888889 0.77777777777778 0.89579960632362 168.934 > 1 19 Tm 0.11111111111111 0.22222222222222 0.10420039367638 168.934 > 19 20 Tm 0.44444444444444 0.22222222222222 0.10420039367638 168.934 > 19 21 Tm 0.77777777777778 0.22222222222222 0.10420039367638 168.934 > 19 22 Tm 0.11111111111111 0.55555555555556 0.10420039367638 168.934 > 19 23 Tm 0.44444444444444 0.55555555555556 0.10420039367638 168.934 > 19 24 Tm 0.77777777777778 0.55555555555556 0.10420039367638 168.934 > 19 25 Tm 0.11111111111111 0.88888888888889 0.10420039367638 168.934 > 19 26 Tm 0.44444444444444 0.88888888888889 0.10420039367638 168.934 > 19 27 Tm 0.77777777777778 0.88888888888889 0.10420039367638 168.934 > 19 28 Tm 0.11111111111111 0.22222222222222 0.60420039367638 168.934 > 19 29 Tm 0.44444444444444 0.22222222222222 0.60420039367638 168.934 > 19 30 Tm 0.77777777777778 0.22222222222222 0.60420039367638 168.934 > 19 31 Tm 0.11111111111111 0.55555555555556 0.60420039367638 168.934 > 19 32 Tm 0.44444444444444 0.55555555555556 0.60420039367638 168.934 > 19 33 Tm 0.77777777777778 0.55555555555556 0.60420039367638 168.934 > 19 34 Tm 0.11111111111111 0.88888888888889 0.60420039367638 168.934 > 19 35 Tm 0.44444444444444 0.88888888888889 0.60420039367638 168.934 > 19 36 Tm 0.77777777777778 0.88888888888889 0.60420039367638 168.934 > 19 37 Se 0.00000000000000 0.00000000000000 0.25000000000000 78.960 > 37 38 Se 0.33333333333333 0.00000000000000 0.25000000000000 78.960 > 37 39 Se 0.66666666666667 0.00000000000000 0.25000000000000 78.960 > 37 40 Se 0.00000000000000 0.33333333333333 0.25000000000000 78.960 > 37 41 Se 0.33333333333333 0.33333333333333 0.25000000000000 78.960 > 37 42 Se 0.66666666666667 0.33333333333333 0.25000000000000 78.960 > 37 43 Se 0.00000000000000 0.66666666666667 0.25000000000000 78.960 > 37 44 Se 0.33333333333333 0.66666666666667 0.25000000000000 78.960 > 37 45 Se 0.66666666666667 0.66666666666667 0.25000000000000 78.960 > 37 46 Se 0.00000000000000 0.00000000000000 0.75000000000000 78.960 > 37 47 Se 0.33333333333333 0.00000000000000 0.75000000000000 78.960 > 37 48 Se 0.66666666666667 0.00000000000000 0.75000000000000 78.960 > 37 49 Se 0.00000000000000 0.33333333333333 0.75000000000000 78.960 > 37 50 Se 0.33333333333333 0.33333333333333 0.75000000000000 78.960 > 37 51 Se 0.66666666666667 0.33333333333333 0.75000000000000 78.960 > 37 52 Se 0.00000000000000 0.66666666666667 0.75000000000000 78.960 > 37 53 Se 0.33333333333333 0.66666666666667 0.75000000000000 78.960 > 37 54 Se 0.66666666666667 0.66666666666667 0.75000000000000 78.960 > 37 55 O 0.22222222222222 0.11111111111111 0.06291776127933 15.999 > 55 56 O 0.55555555555556 0.11111111111111 0.06291776127933 15.999 > 55 57 O 0.88888888888889 0.11111111111111 0.06291776127933 15.999 > 55 58 O 0.22222222222222 0.44444444444444 0.06291776127933 15.999 > 55 59 O 0.55555555555556 0.44444444444444 0.06291776127933 15.999 > 55 60 O 0.88888888888889 0.44444444444444 0.06291776127933 15.999 > 55 61 O 0.22222222222222 0.77777777777778 0.06291776127933 15.999 > 55 62 O 0.55555555555556 0.77777777777778 0.06291776127933 15.999 > 55 63 O 0.88888888888889 0.77777777777778 0.06291776127933 15.999 > 55 64 O 0.22222222222222 0.11111111111111 0.56291776127933 15.999 > 55 65 O 0.55555555555556 0.11111111111111 0.56291776127933 15.999 > 55 66 O 0.88888888888889 0.11111111111111 0.56291776127933 15.999 > 55 67 O 0.22222222222222 0.44444444444444 0.56291776127933 15.999 > 55 68 O 0.55555555555556 0.44444444444444 0.56291776127933 15.999 > 55 69 O 0.88888888888889 0.44444444444444 0.56291776127933 15.999 > 55 70 O 0.22222222222222 0.77777777777778 0.56291776127933 15.999 > 55 71 O 0.55555555555556 0.77777777777778 0.56291776127933 15.999 > 55 72 O 0.88888888888889 0.77777777777778 0.56291776127933 15.999 > 55 73 O 0.11111111111111 0.22222222222222 0.43708223872067 15.999 > 73 74 O 0.44444444444444 0.22222222222222 0.43708223872067 15.999 > 73 75 O 0.77777777777778 0.22222222222222 0.43708223872067 15.999 > 73 76 O 0.11111111111111 0.55555555555556 0.43708223872067 15.999 > 73 77 O 0.44444444444444 0.55555555555556 0.43708223872067 15.999 > 73 78 O 0.77777777777778 0.55555555555556 0.43708223872067 15.999 > 73 79 O 0.11111111111111 0.88888888888889 0.43708223872067 15.999 > 73 80 O 0.44444444444444 0.88888888888889 0.43708223872067 15.999 > 73 81 O 0.77777777777778 0.88888888888889 0.43708223872067 15.999 > 73 82 O 0.11111111111111 0.22222222222222 0.93708223872067 15.999 > 73 83 O 0.44444444444444 0.22222222222222 0.93708223872067 15.999 > 73 84 O 0.77777777777778 0.22222222222222 0.93708223872067 15.999 > 73 85 O 0.11111111111111 0.55555555555556 0.93708223872067 15.999 > 73 86 O 0.44444444444444 0.55555555555556 0.93708223872067 15.999 > 73 87 O 0.77777777777778 0.55555555555556 0.93708223872067 15.999 > 73 88 O 0.11111111111111 0.88888888888889 0.93708223872067 15.999 > 73 89 O 0.44444444444444 0.88888888888889 0.93708223872067 15.999 > 73 90 O 0.77777777777778 0.88888888888889 0.93708223872067 15.999 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.7849152 0.0000000 0.0000000 0.0000000 5.7849152 0.0000000 0.0000000 0.0000000 5.5853790 -------------------------- Born effective charges -------------------------- 1 Tm 3.6481730 0.0000000 0.0000000 0.0000000 3.6481730 0.0000000 0.0000000 0.0000000 4.0441641 2 Tm 3.6481730 0.0000000 0.0000000 0.0000000 3.6481730 0.0000000 0.0000000 0.0000000 4.0441641 3 Se -2.0601372 -0.0000000 0.0000000 -0.0000000 -2.0601372 0.0000000 0.0000000 0.0000000 -2.2306911 4 O -2.6181044 -0.0000000 0.0000000 -0.0000000 -2.6181044 0.0000000 0.0000000 0.0000000 -2.9288185 5 O -2.6181044 -0.0000000 0.0000000 -0.0000000 -2.6181044 0.0000000 0.0000000 0.0000000 -2.9288185 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xzx) -0.00000000 (xzx) -0.00000000 (xxz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 15 15 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.96, Number of G-points: 313, Lambda: 0.24 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/192) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 3.169 ( 0.000 0.000 0.000) 0.000 3.169 ( 0.000 0.000 0.000) 0.000 4.126 ( 0.000 0.000 0.000) 0.000 4.126 ( 0.000 0.000 0.000) 0.000 5.435 ( 0.000 0.000 0.000) 0.000 5.727 ( 0.000 0.000 0.000) 0.000 11.175 ( 0.000 0.000 0.000) 0.000 11.175 ( 0.000 0.000 0.000) 0.000 12.741 ( 0.000 0.000 0.000) 0.000 13.400 ( 0.000 0.000 0.000) 0.000 13.400 ( 0.000 0.000 0.000) 0.000 14.341 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/192) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.459 ( 19.472 11.242 -3.110) 22.698 0.638 ( 26.347 15.211 -1.129) 30.444 0.990 ( 41.205 23.790 2.310) 47.636 3.187 ( 1.445 0.834 1.630) 2.332 3.275 ( 8.595 4.962 -1.514) 10.039 4.139 ( 1.090 0.629 -0.743) 1.461 4.711 ( 0.932 0.538 0.638) 1.251 5.417 ( -1.449 -0.836 1.107) 2.006 5.691 ( -2.883 -1.664 0.048) 3.329 11.146 ( -2.500 -1.443 1.453) 3.232 12.424 ( -19.772 -11.415 -5.936) 23.589 13.393 ( -0.492 -0.284 -1.261) 1.383 13.661 ( 13.783 7.958 30.843) 34.707 14.122 ( -12.751 -7.362 -14.075) 20.369 15.077 ( 12.159 7.020 -10.260) 17.390 ======================= Grid point 2 (3/192) ======================= q-point: ( 0.13 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( 20.004 11.549 -3.043) 23.298 1.245 ( 24.454 14.118 -0.830) 28.249 1.953 ( 39.473 22.790 2.131) 45.629 3.234 ( 2.384 1.376 3.422) 4.392 3.554 ( 14.149 8.169 -3.495) 16.708 4.179 ( 2.372 1.370 -1.586) 3.165 4.728 ( 0.184 0.106 2.370) 2.379 5.368 ( -2.578 -1.489 2.138) 3.666 5.605 ( -3.918 -2.262 0.232) 4.530 11.050 ( -5.708 -3.295 2.414) 7.019 11.947 ( -19.210 -11.091 -3.121) 22.400 13.385 ( -0.017 -0.010 -2.114) 2.114 13.599 ( -16.879 -9.745 33.181) 38.482 14.151 ( 12.894 7.444 -16.346) 22.110 15.364 ( 11.319 6.535 -12.842) 18.324 ======================= Grid point 3 (4/192) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.408 ( 20.086 11.596 -3.346) 23.433 1.796 ( 21.725 12.543 -0.648) 25.095 2.855 ( 35.890 20.721 0.808) 41.451 3.295 ( 2.583 1.491 5.346) 6.122 3.909 ( 14.655 8.461 -6.778) 18.228 4.252 ( 3.698 2.135 -2.411) 4.904 4.709 ( -1.628 -0.940 8.011) 8.229 5.301 ( -2.855 -1.648 2.380) 4.066 5.528 ( -2.225 -1.285 0.234) 2.580 10.869 ( -9.433 -5.446 2.584) 11.194 11.537 ( -14.968 -8.642 -0.322) 17.286 13.149 ( -19.803 -11.433 17.362) 28.711 13.401 ( 1.548 0.894 -2.293) 2.908 14.444 ( 10.829 6.252 -2.710) 12.794 15.604 ( 8.702 5.024 -13.568) 16.883 ======================= Grid point 4 (5/192) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.877 ( 19.016 10.979 -4.167) 22.349 2.276 ( 18.593 10.735 -1.056) 21.495 3.352 ( 2.139 1.235 7.076) 7.495 3.622 ( 26.612 15.365 -5.246) 31.174 4.192 ( 8.522 4.920 -7.468) 12.354 4.352 ( 4.534 2.617 -2.894) 5.982 4.706 ( 3.317 1.915 18.079) 18.481 5.245 ( -1.582 -0.913 1.224) 2.198 5.503 ( -0.049 -0.028 -0.442) 0.446 10.607 ( -12.284 -7.092 2.099) 14.339 11.243 ( -9.651 -5.572 1.582) 11.256 12.674 ( -19.956 -11.522 10.624) 25.374 13.459 ( 3.241 1.871 -1.900) 4.197 14.658 ( 7.207 4.161 1.438) 8.445 15.778 ( 5.933 3.426 -13.301) 14.962 ======================= Grid point 5 (6/192) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.301 ( 16.327 9.427 -5.187) 19.554 2.681 ( 15.393 8.887 -2.405) 17.937 3.393 ( 1.224 0.707 8.071) 8.193 3.916 ( -2.062 -1.191 -12.475) 12.700 4.460 ( 4.378 2.527 -2.766) 5.762 4.492 ( 18.207 10.512 4.800) 21.565 4.863 ( 7.557 4.363 16.282) 18.473 5.248 ( 2.532 1.462 1.051) 3.107 5.513 ( 0.754 0.435 -2.209) 2.375 10.305 ( -12.596 -7.272 1.394) 14.612 11.079 ( -4.025 -2.324 2.531) 5.292 12.207 ( -19.039 -10.992 5.945) 22.774 13.547 ( 3.911 2.258 -1.290) 4.696 14.793 ( 4.281 2.472 3.099) 5.834 15.890 ( 3.585 2.070 -11.658) 12.371 ======================= Grid point 6 (7/192) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.639 ( 11.700 6.755 -5.400) 14.550 3.011 ( 12.356 7.134 -4.293) 14.899 3.408 ( 0.063 0.036 7.451) 7.451 3.760 ( -8.573 -4.949 -3.075) 10.365 4.551 ( 3.147 1.817 -1.990) 4.143 4.861 ( 10.134 5.851 2.144) 11.896 5.002 ( 4.932 2.847 7.715) 9.589 5.372 ( 6.693 3.864 6.496) 10.096 5.536 ( 1.301 0.751 -5.334) 5.541 10.035 ( -9.537 -5.506 0.764) 11.038 11.053 ( 1.839 1.062 2.628) 3.379 11.777 ( -16.807 -9.704 2.374) 19.552 13.634 ( 3.123 1.803 -0.715) 3.676 14.869 ( 2.160 1.247 2.896) 3.822 15.953 ( 1.839 1.062 -8.146) 8.418 ======================= Grid point 7 (8/192) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.838 ( 4.542 2.622 -2.745) 5.919 3.267 ( 8.706 5.027 -4.514) 11.020 3.401 ( -0.378 -0.218 3.479) 3.507 3.556 ( -7.752 -4.476 2.366) 9.259 4.604 ( 1.142 0.659 -0.725) 1.505 4.966 ( 1.093 0.631 1.456) 1.926 5.119 ( 3.144 1.815 0.951) 3.753 5.483 ( 1.861 1.075 4.598) 5.075 5.585 ( 2.180 1.258 -3.535) 4.340 9.874 ( -3.567 -2.060 0.242) 4.126 11.167 ( 7.612 4.395 1.875) 8.988 11.420 ( -12.847 -7.417 -0.223) 14.837 13.687 ( 1.183 0.683 -0.227) 1.385 14.901 ( 0.643 0.371 1.168) 1.384 15.981 ( 0.558 0.322 -2.943) 3.012 ======================= Grid point 16 (9/192) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( 11.734 20.324 0.000) 23.468 1.088 ( 14.495 25.106 0.000) 28.990 1.695 ( 22.974 39.791 0.000) 45.947 3.226 ( 1.620 2.806 0.000) 3.240 3.459 ( 7.156 12.395 0.000) 14.312 4.169 ( 1.399 2.422 0.000) 2.797 4.724 ( 0.241 0.417 0.000) 0.482 5.383 ( -1.377 -2.386 0.000) 2.755 5.630 ( -2.267 -3.927 0.000) 4.535 11.087 ( -2.549 -4.416 0.000) 5.099 12.081 ( -11.312 -19.593 0.000) 22.624 13.266 ( -4.557 -7.893 0.000) 9.114 13.874 ( -7.289 -12.625 0.000) 14.579 14.018 ( 10.424 18.055 0.000) 20.848 15.277 ( 6.259 10.840 0.000) 12.517 ======================= Grid point 17 (10/192) ======================= q-point: ( 0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( 14.944 18.808 -1.678) 24.081 1.610 ( 17.124 19.962 -0.395) 26.304 2.536 ( 28.541 31.954 0.825) 42.852 3.294 ( 1.610 4.189 2.750) 5.263 3.757 ( 11.734 10.748 -3.083) 16.209 4.242 ( 2.593 5.095 -1.332) 5.870 4.713 ( -0.869 -1.856 2.976) 3.613 5.323 ( -2.184 -2.753 1.334) 3.759 5.549 ( -2.332 -2.785 0.152) 3.635 10.956 ( -6.308 -5.946 1.411) 8.783 11.679 ( -13.108 -14.078 -0.735) 19.250 13.066 ( -3.278 -19.412 5.448) 20.427 13.625 ( -11.085 1.112 4.796) 12.129 14.375 ( 9.477 14.157 -2.661) 17.243 15.492 ( 8.019 5.463 -7.636) 12.347 ======================= Grid point 18 (11/192) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.716 ( 15.548 17.532 -2.756) 23.595 2.097 ( 16.436 15.959 -0.601) 22.917 3.336 ( 26.613 24.608 -1.281) 36.269 3.362 ( 1.148 4.951 5.103) 7.202 4.053 ( 10.925 5.219 -5.968) 13.498 4.365 ( 2.361 8.720 -4.542) 10.111 4.672 ( 0.510 -2.340 12.260) 12.492 5.258 ( -1.846 -2.442 1.350) 3.346 5.503 ( -0.606 -1.013 -0.055) 1.181 10.738 ( -10.217 -7.376 1.714) 12.717 11.346 ( -10.286 -9.554 0.681) 14.055 12.737 ( -8.810 -22.261 8.082) 25.268 13.528 ( -4.377 5.825 -0.189) 7.289 14.639 ( 4.961 12.115 1.222) 13.148 15.669 ( 7.852 1.121 -10.936) 13.509 ======================= Grid point 19 (12/192) ======================= q-point: ( 0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.157 ( 14.312 15.613 -3.954) 21.546 2.521 ( 14.535 12.668 -1.335) 19.327 3.411 ( -0.313 3.876 6.748) 7.788 3.901 ( 9.018 10.161 -12.198) 18.258 4.283 ( 13.282 6.422 2.320) 14.934 4.465 ( 1.458 6.817 -3.440) 7.774 4.768 ( 8.145 4.436 17.062) 19.420 5.222 ( 0.524 -1.136 0.465) 1.335 5.499 ( 0.695 -0.434 -1.131) 1.397 10.452 ( -12.358 -8.013 1.331) 14.788 11.122 ( -5.620 -5.966 1.935) 8.422 12.324 ( -12.266 -20.020 6.258) 24.299 13.559 ( 0.166 6.285 -1.262) 6.412 14.806 ( 1.372 9.632 3.524) 10.348 15.796 ( 6.776 -1.576 -11.605) 13.531 ======================= Grid point 20 (13/192) ======================= q-point: ( 0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.534 ( 11.222 12.686 -5.013) 17.663 2.875 ( 12.124 9.750 -2.558) 15.767 3.427 ( -1.167 1.590 6.636) 6.923 3.898 ( -8.342 1.160 -6.770) 10.806 4.520 ( 4.161 3.656 -2.199) 5.959 4.725 ( 13.824 10.902 2.958) 17.853 4.945 ( 5.360 3.472 11.428) 13.092 5.280 ( 6.122 1.550 3.026) 7.003 5.512 ( 1.350 -0.702 -3.445) 3.766 10.157 ( -11.209 -7.123 0.807) 13.305 11.025 ( -0.057 -2.968 2.501) 3.882 11.905 ( -12.865 -17.156 3.384) 21.709 13.642 ( 1.186 6.446 -1.058) 6.639 14.894 ( -0.700 6.774 3.975) 7.886 15.881 ( 5.266 -2.759 -9.739) 11.410 ======================= Grid point 21 (14/192) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.803 ( 5.988 8.811 -4.575) 11.594 3.151 ( 9.440 6.029 -2.755) 11.535 3.401 ( -1.652 -1.579 3.835) 4.464 3.747 ( -10.820 5.067 0.664) 11.966 4.604 ( 1.337 3.395 -1.466) 3.932 4.951 ( 2.808 2.985 2.234) 4.667 5.064 ( 5.349 2.874 2.803) 6.688 5.423 ( 5.877 0.799 7.491) 9.555 5.540 ( 2.906 -0.405 -5.897) 6.586 9.932 ( -6.579 -4.437 0.371) 7.944 11.061 ( 6.086 -0.349 2.280) 6.508 11.526 ( -11.170 -13.826 0.743) 17.790 13.718 ( -0.300 6.194 -0.573) 6.228 14.930 ( -1.456 4.292 2.571) 5.211 15.929 ( 3.631 -3.182 -5.554) 7.359 ======================= Grid point 22 (15/192) ======================= q-point: ( 0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.907 ( -2.261 3.917 0.000) 4.523 3.312 ( 2.525 -4.373 -0.000) 5.050 3.342 ( -0.554 0.960 -0.000) 1.108 3.663 ( -6.855 11.873 0.000) 13.709 4.635 ( -1.325 2.296 0.000) 2.651 4.980 ( -0.439 0.760 0.000) 0.878 5.133 ( 0.244 -0.423 0.000) 0.488 5.472 ( 1.168 -2.022 0.000) 2.335 5.580 ( 1.057 -1.832 -0.000) 2.115 9.848 ( 0.284 -0.492 -0.000) 0.568 11.225 ( 1.655 -2.867 0.000) 3.310 11.243 ( 3.033 -5.254 -0.000) 6.067 13.749 ( -2.933 5.080 0.000) 5.866 14.938 ( -1.815 3.143 -0.000) 3.630 15.945 ( 2.147 -3.718 0.000) 4.293 ======================= Grid point 33 (16/192) ======================= q-point: ( 0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( 12.157 21.056 0.000) 24.314 2.031 ( 11.725 20.309 0.000) 23.450 3.216 ( 19.000 32.909 0.000) 38.000 3.388 ( 2.582 4.472 0.000) 5.163 3.972 ( 5.598 9.695 0.000) 11.195 4.397 ( 5.584 9.673 0.000) 11.169 4.650 ( -2.237 -3.875 0.000) 4.474 5.261 ( -1.766 -3.060 0.000) 3.533 5.503 ( -0.870 -1.507 0.000) 1.740 10.796 ( -5.587 -9.677 0.000) 11.174 11.393 ( -7.590 -13.146 0.000) 15.180 12.675 ( -10.778 -18.668 0.000) 21.556 13.615 ( -0.458 -0.793 0.000) 0.916 14.674 ( 7.879 13.646 0.000) 15.758 15.587 ( 2.176 3.769 0.000) 4.352 ======================= Grid point 34 (17/192) ======================= q-point: ( 0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.101 ( 12.382 19.182 -1.448) 22.877 2.433 ( 11.944 16.339 -0.399) 20.243 3.458 ( 0.260 3.691 2.843) 4.666 3.841 ( 15.657 23.259 -4.345) 28.373 4.156 ( 7.308 5.455 0.050) 9.119 4.543 ( -2.522 5.328 -8.018) 9.952 4.664 ( 8.709 4.744 13.260) 16.559 5.208 ( -0.852 -2.207 0.239) 2.377 5.485 ( -0.003 -0.786 -0.337) 0.855 10.559 ( -9.303 -10.151 0.527) 13.779 11.154 ( -6.189 -8.764 0.719) 10.754 12.290 ( -9.637 -20.840 2.639) 23.112 13.625 ( -0.065 4.274 -0.476) 4.301 14.908 ( 2.462 13.113 2.809) 13.635 15.655 ( 4.810 -2.186 -6.103) 8.072 ======================= Grid point 35 (18/192) ======================= q-point: ( 0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.492 ( 10.532 16.130 -3.017) 19.499 2.789 ( 10.699 13.140 -0.837) 16.965 3.467 ( -1.669 0.552 3.710) 4.105 4.071 ( -5.230 8.727 -8.386) 13.185 4.435 ( 11.577 6.091 1.720) 13.194 4.642 ( 7.561 11.039 1.035) 13.420 4.880 ( 6.974 5.763 9.731) 13.287 5.204 ( 2.711 -0.498 0.447) 2.792 5.481 ( 0.662 -1.435 -1.673) 2.301 10.273 ( -10.713 -9.455 0.418) 14.295 11.001 ( -2.396 -5.650 1.622) 6.347 11.904 ( -9.710 -20.027 2.553) 22.403 13.698 ( 1.238 7.204 -0.978) 7.374 15.028 ( -2.969 11.237 5.275) 12.763 15.720 ( 7.027 -5.509 -8.928) 12.627 ======================= Grid point 36 (19/192) ======================= q-point: ( 0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.797 ( 7.115 12.179 -4.635) 14.847 3.076 ( 7.840 9.535 0.125) 12.345 3.418 ( -2.252 -2.397 2.204) 3.959 4.017 ( -10.015 10.463 -1.342) 14.545 4.608 ( 3.821 4.874 -1.922) 6.485 4.918 ( 7.000 7.404 1.512) 10.301 5.006 ( 3.774 2.551 5.492) 7.136 5.305 ( 7.318 0.565 5.168) 8.977 5.482 ( 1.893 -2.160 -4.329) 5.195 10.009 ( -8.373 -7.177 0.205) 11.030 10.958 ( 2.916 -3.461 2.025) 4.958 11.542 ( -9.001 -17.277 1.116) 19.513 13.800 ( 0.490 8.724 -0.923) 8.786 15.049 ( -4.968 7.758 4.635) 10.313 15.787 ( 6.816 -6.026 -7.187) 11.594 ======================= Grid point 37 (20/192) ======================= q-point: ( 0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.985 ( 1.337 8.461 -3.664) 9.317 3.231 ( 2.695 0.686 3.689) 4.619 3.371 ( -0.851 0.415 -1.758) 1.997 3.959 ( -10.238 14.186 0.785) 17.512 4.690 ( -0.384 4.830 -0.909) 4.929 4.998 ( -0.090 1.803 1.116) 2.122 5.105 ( 2.995 0.822 0.643) 3.171 5.402 ( 3.809 -2.606 4.068) 6.152 5.513 ( 3.579 -2.451 -3.108) 5.336 9.851 ( -2.704 -3.495 0.059) 4.419 11.036 ( 8.995 -2.143 1.649) 9.392 11.241 ( -6.670 -12.997 -0.506) 14.618 13.875 ( -2.570 8.563 -0.389) 8.948 15.033 ( -3.984 5.584 1.771) 7.085 15.830 ( 4.914 -6.241 -2.647) 8.373 ======================= Grid point 49 (21/192) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.482 ( 9.925 17.191 0.000) 19.850 2.762 ( 8.908 15.428 0.000) 17.815 3.486 ( -0.642 -1.111 0.000) 1.283 4.253 ( 8.059 13.959 0.000) 16.118 4.268 ( 3.585 6.209 0.000) 7.169 4.643 ( 4.888 8.466 0.000) 9.776 4.840 ( 5.203 9.012 0.000) 10.407 5.177 ( -0.240 -0.415 0.000) 0.479 5.466 ( -0.670 -1.161 0.000) 1.340 10.323 ( -7.156 -12.395 0.000) 14.313 10.994 ( -3.749 -6.494 0.000) 7.498 11.880 ( -10.870 -18.827 0.000) 21.740 13.726 ( 3.328 5.765 0.000) 6.657 15.147 ( 5.305 9.188 0.000) 10.609 15.596 ( -1.609 -2.787 0.000) 3.218 ======================= Grid point 50 (22/192) ======================= q-point: ( 0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.794 ( 7.571 12.741 -1.960) 14.950 3.060 ( 7.505 12.971 0.554) 14.996 3.427 ( -2.376 -3.834 0.611) 4.552 4.300 ( -7.233 12.880 -2.012) 14.908 4.530 ( 10.577 3.879 -0.056) 11.266 4.875 ( 7.218 10.118 0.928) 12.463 4.982 ( 2.814 3.765 3.141) 5.653 5.208 ( 3.620 0.991 1.273) 3.963 5.438 ( -0.069 -2.630 -1.530) 3.043 10.068 ( -7.722 -10.094 0.020) 12.709 10.897 ( -0.694 -4.289 0.850) 4.427 11.517 ( -8.865 -17.301 0.532) 19.447 13.860 ( 3.083 8.470 -0.502) 9.027 15.247 ( -5.433 9.629 5.343) 12.279 15.582 ( 6.715 -7.570 -6.289) 11.914 ======================= Grid point 51 (23/192) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.015 ( 4.948 8.627 -4.424) 10.885 3.246 ( -0.487 5.054 7.077) 8.710 3.371 ( 1.265 -0.013 -3.902) 4.102 4.293 ( -9.411 15.229 0.291) 17.904 4.719 ( 4.604 5.761 -1.742) 7.577 5.019 ( 0.405 2.563 1.129) 2.829 5.053 ( 3.674 1.582 1.371) 4.228 5.297 ( 4.846 -1.167 4.744) 6.881 5.423 ( 2.382 -3.643 -3.747) 5.744 9.866 ( -4.588 -6.434 -0.018) 7.903 10.889 ( 4.139 -3.041 1.231) 5.282 11.216 ( -6.449 -13.836 -0.100) 15.265 13.991 ( 0.563 9.351 -0.555) 9.384 15.198 ( -7.430 6.403 3.815) 10.525 15.646 ( 7.657 -7.267 -4.425) 11.447 ======================= Grid point 52 (24/192) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.134 ( -2.951 5.112 0.000) 5.902 3.205 ( 0.654 -1.134 -0.000) 1.309 3.416 ( -1.524 2.639 0.000) 3.047 4.286 ( -9.621 16.664 0.000) 19.242 4.794 ( -2.768 4.795 0.000) 5.537 5.030 ( -0.747 1.294 0.000) 1.495 5.092 ( 1.258 -2.178 -0.000) 2.516 5.331 ( 2.194 -3.800 0.000) 4.388 5.435 ( 2.846 -4.930 -0.000) 5.692 9.790 ( 1.355 -2.347 -0.000) 2.710 10.957 ( 3.631 -6.289 -0.000) 7.262 11.038 ( 3.015 -5.223 0.000) 6.030 14.048 ( -4.381 7.587 0.000) 8.761 15.159 ( -3.847 6.663 -0.000) 7.694 15.679 ( 4.733 -8.197 -0.000) 9.466 ======================= Grid point 66 (25/192) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.011 ( 4.870 8.435 0.000) 9.740 3.304 ( 5.750 9.959 0.000) 11.500 3.336 ( -2.522 -4.368 0.000) 5.043 4.540 ( 4.197 7.269 0.000) 8.394 4.635 ( 4.943 8.562 0.000) 9.886 5.023 ( 2.160 3.741 0.000) 4.320 5.034 ( 0.858 1.486 0.000) 1.716 5.242 ( 1.229 2.129 0.000) 2.458 5.377 ( -1.732 -3.001 0.000) 3.465 9.875 ( -4.645 -8.045 0.000) 9.290 10.835 ( -0.833 -1.442 0.000) 1.666 11.200 ( -7.599 -13.162 0.000) 15.199 14.035 ( 4.631 8.022 0.000) 9.263 15.409 ( 1.836 3.179 0.000) 3.671 15.429 ( -2.348 -4.066 0.000) 4.695 ======================= Grid point 67 (26/192) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.150 ( 3.482 4.550 -2.327) 6.184 3.246 ( -3.712 -1.937 3.010) 5.157 3.454 ( 1.697 4.792 -0.878) 5.159 4.609 ( -6.940 14.599 0.410) 16.170 4.838 ( 6.194 5.424 -1.335) 8.341 5.030 ( -0.262 -4.227 0.823) 4.315 5.052 ( -0.018 0.787 0.255) 0.827 5.275 ( 0.915 -0.631 1.891) 2.194 5.334 ( 1.776 -4.659 -1.741) 5.281 9.756 ( -1.301 -3.919 -0.011) 4.130 10.844 ( 3.102 -0.931 0.376) 3.260 10.983 ( -3.621 -8.572 -0.215) 9.308 14.163 ( 0.326 6.653 -0.122) 6.662 15.309 ( -6.311 4.475 1.550) 7.891 15.503 ( 6.149 -6.305 -1.584) 8.949 ======================= Grid point 82 (27/192) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.211 ( -0.877 -1.520 0.000) 1.755 3.211 ( 0.877 1.520 0.000) 1.755 3.507 ( -0.000 -0.000 0.000) 0.000 4.867 ( -4.581 -7.935 0.000) 9.162 4.867 ( 4.581 7.935 0.000) 9.162 4.920 ( -0.000 -0.000 0.000) 0.000 5.060 ( -0.000 -0.000 0.000) 0.000 5.270 ( -0.135 -0.235 0.000) 0.271 5.270 ( 0.135 0.235 0.000) 0.271 9.715 ( -0.000 -0.000 0.000) 0.000 10.864 ( -1.571 -2.721 0.000) 3.142 10.864 ( 1.571 2.721 0.000) 3.142 14.237 ( -0.000 -0.000 0.000) 0.000 15.395 ( -2.133 -3.695 0.000) 4.267 15.395 ( 2.133 3.695 0.000) 4.267 ======================= Grid point 241 (28/192) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( 0.000 0.000 29.619) 29.619 0.566 ( 0.000 -0.000 29.619) 29.619 0.918 ( 0.000 0.000 48.407) 48.407 3.095 ( 0.000 0.000 -7.622) 7.622 3.095 ( 0.000 -0.000 -7.622) 7.622 4.145 ( 0.000 0.000 1.849) 1.849 4.145 ( 0.000 -0.000 1.849) 1.849 5.519 ( 0.000 0.000 -20.006) 20.006 6.771 ( -0.000 0.000 9.244) 9.244 11.210 ( 0.000 0.000 3.586) 3.586 11.210 ( 0.000 -0.000 3.586) 3.586 13.375 ( 0.000 0.000 -2.626) 2.626 13.375 ( 0.000 -0.000 -2.626) 2.626 14.341 ( 0.000 0.000 -0.018) 0.018 16.691 ( -0.000 -0.000 0.560) 0.560 ======================= Grid point 242 (29/192) ======================= q-point: ( 0.07 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( 11.192 6.462 21.967) 25.486 0.736 ( 16.993 9.811 17.458) 26.264 1.418 ( 31.040 17.921 32.986) 48.710 3.144 ( 2.879 1.662 -6.142) 6.984 3.177 ( 7.462 4.308 -8.850) 12.351 4.145 ( 0.448 0.259 1.329) 1.426 4.404 ( 13.890 8.019 -10.362) 19.095 5.444 ( -5.680 -3.280 -16.243) 17.517 6.123 ( -24.954 -14.407 31.466) 42.666 11.203 ( -1.839 -1.062 4.357) 4.847 11.843 ( 17.801 10.278 -27.351) 34.214 13.348 ( -1.154 -0.666 -3.407) 3.659 13.410 ( 5.602 3.235 -10.870) 12.650 14.429 ( 4.979 2.874 4.936) 7.577 15.793 ( -38.904 -22.461 44.148) 62.985 ======================= Grid point 243 (30/192) ======================= q-point: ( 0.13 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( 16.448 9.496 12.589) 22.786 1.245 ( 23.182 13.384 4.174) 27.092 2.202 ( 33.438 19.306 20.515) 43.723 3.230 ( 4.231 2.443 -3.990) 6.308 3.424 ( 12.636 7.296 -9.807) 17.581 4.167 ( 1.489 0.860 0.419) 1.769 4.670 ( 8.520 4.919 -4.696) 10.902 5.311 ( -4.290 -2.477 -10.816) 11.896 5.759 ( -9.466 -5.465 14.194) 17.915 11.114 ( -5.720 -3.302 4.172) 7.812 11.846 ( -10.317 -5.956 -6.475) 13.559 13.330 ( -0.126 -0.073 -3.492) 3.495 13.484 ( -4.678 -2.701 -22.368) 23.011 14.518 ( 3.927 2.267 27.045) 27.422 15.327 ( -3.586 -2.070 10.833) 11.597 ======================= Grid point 244 (31/192) ======================= q-point: ( 0.20 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( 17.642 10.185 6.459) 21.370 1.781 ( 21.302 12.299 0.433) 24.601 2.956 ( 28.652 16.543 7.410) 33.905 3.339 ( 4.758 2.747 -0.992) 5.583 3.753 ( 14.845 8.571 -7.700) 18.791 4.217 ( 2.714 1.567 -0.980) 3.284 4.836 ( 6.245 3.605 5.296) 8.946 5.256 ( -0.657 -0.379 -7.339) 7.378 5.580 ( -6.100 -3.522 4.891) 8.575 10.927 ( -9.971 -5.757 3.243) 11.962 11.551 ( -12.694 -7.329 1.394) 14.723 13.182 ( -17.971 -10.375 -12.400) 24.173 13.350 ( 1.952 1.127 -2.886) 3.661 14.665 ( 7.462 4.308 23.470) 25.002 15.390 ( 5.632 3.252 -8.315) 10.556 ======================= Grid point 245 (32/192) ======================= q-point: ( 0.27 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.853 ( 16.758 9.675 1.666) 19.422 2.245 ( 17.524 10.118 -1.679) 20.305 3.448 ( 4.208 2.429 2.639) 5.529 3.486 ( 14.461 8.349 -9.658) 19.290 4.152 ( 19.109 11.033 3.411) 22.327 4.296 ( 3.823 2.207 -2.644) 5.145 5.006 ( 8.387 4.842 12.949) 16.170 5.243 ( -1.141 -0.659 -1.794) 2.226 5.473 ( -2.572 -1.485 -2.075) 3.623 10.650 ( -12.917 -7.458 2.219) 15.079 11.283 ( -9.339 -5.392 2.384) 11.044 12.715 ( -20.388 -11.771 -6.327) 24.377 13.421 ( 3.841 2.218 -1.991) 4.861 14.831 ( 6.025 3.478 16.370) 17.787 15.527 ( 5.495 3.172 -12.550) 14.063 ======================= Grid point 246 (33/192) ======================= q-point: ( 0.33 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.226 ( 14.339 8.278 -2.546) 16.751 2.615 ( 13.687 7.902 -4.278) 16.373 3.530 ( 2.567 1.482 6.065) 6.751 3.671 ( 2.682 1.548 -12.175) 12.562 4.394 ( 4.278 2.470 -3.924) 6.309 4.617 ( 18.270 10.548 8.003) 22.564 5.149 ( -1.022 -0.590 9.679) 9.751 5.279 ( 8.756 5.055 4.671) 11.137 5.451 ( 0.226 0.131 -3.889) 3.898 10.335 ( -13.032 -7.524 1.614) 15.134 11.118 ( -4.393 -2.536 1.306) 5.237 12.232 ( -19.911 -11.496 -3.345) 23.233 13.523 ( 4.454 2.571 -1.195) 5.280 14.941 ( 3.229 1.864 12.127) 12.687 15.649 ( 4.910 2.835 -12.976) 14.160 ======================= Grid point 247 (34/192) ======================= q-point: ( 0.40 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.527 ( 10.712 6.185 -5.940) 13.722 2.909 ( 11.315 6.532 -6.507) 14.596 3.562 ( -0.025 -0.014 8.268) 8.268 3.665 ( -2.684 -1.550 -5.393) 6.220 4.491 ( 3.713 2.144 -4.217) 6.014 4.962 ( 9.485 5.476 7.311) 13.168 5.100 ( -1.072 -0.619 2.259) 2.576 5.429 ( 0.559 0.323 -5.602) 5.639 5.544 ( 8.666 5.003 10.902) 14.798 10.056 ( -9.806 -5.662 1.427) 11.413 11.079 ( 1.159 0.669 -0.221) 1.356 11.779 ( -17.897 -10.333 -1.891) 20.752 13.621 ( 3.548 2.048 -0.608) 4.141 14.985 ( 0.559 0.323 8.925) 8.948 15.766 ( 4.917 2.839 -10.963) 12.346 ======================= Grid point 248 (35/192) ======================= q-point: ( 0.47 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.728 ( 6.033 3.483 -7.665) 10.357 3.171 ( 11.077 6.395 -7.006) 14.584 3.525 ( -3.067 -1.771 8.476) 9.186 3.553 ( -6.699 -3.868 -0.279) 7.741 4.563 ( 2.164 1.249 -3.488) 4.290 5.009 ( -1.880 -1.085 1.527) 2.654 5.159 ( 2.312 1.335 3.586) 4.471 5.420 ( -0.883 -0.510 -5.133) 5.233 5.704 ( 3.821 2.206 10.079) 11.002 9.890 ( -3.852 -2.224 1.317) 4.638 11.172 ( 6.483 3.743 -2.292) 7.829 11.395 ( -13.939 -8.048 -1.265) 16.145 13.683 ( 1.525 0.880 -0.185) 1.771 14.975 ( -1.219 -0.704 6.276) 6.432 15.882 ( 4.726 2.729 -7.164) 9.006 ======================= Grid point 249 (36/192) ======================= q-point: (-0.47 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.802 ( -0.240 -0.139 -6.037) 6.043 3.346 ( -10.217 -5.899 -1.114) 11.850 3.425 ( -4.931 -2.847 5.513) 7.925 3.448 ( 11.951 6.900 -3.331) 14.196 4.590 ( 0.007 0.004 -2.161) 2.161 4.949 ( -3.186 -1.839 -1.825) 4.106 5.127 ( -5.217 -3.012 1.857) 6.304 5.383 ( -2.462 -1.422 -2.759) 3.962 5.718 ( -2.277 -1.315 8.120) 8.535 9.881 ( 3.154 1.821 0.973) 3.770 11.118 ( -8.426 -4.864 -3.391) 10.303 11.391 ( 11.032 6.369 -2.791) 13.041 13.690 ( -0.872 -0.503 0.137) 1.016 14.935 ( -2.047 -1.182 4.478) 5.064 15.984 ( 3.698 2.135 -2.593) 4.996 ======================= Grid point 250 (37/192) ======================= q-point: (-0.40 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.698 ( -8.589 -4.959 0.070) 9.918 3.060 ( -13.601 -7.853 0.270) 15.708 3.317 ( -3.755 -2.168 -1.319) 4.532 3.748 ( 12.874 7.433 -3.508) 15.274 4.563 ( -2.160 -1.247 -0.717) 2.595 4.839 ( -7.622 -4.400 -7.563) 11.604 4.904 ( -12.604 -7.277 4.642) 15.276 5.303 ( -3.819 -2.205 -0.783) 4.479 5.630 ( -4.301 -2.483 4.798) 6.906 10.030 ( 9.001 5.197 0.343) 10.399 10.994 ( -1.842 -1.064 -3.329) 3.950 11.691 ( 13.870 8.008 -6.259) 17.195 13.645 ( -2.797 -1.615 0.409) 3.255 14.882 ( -2.423 -1.399 3.916) 4.813 16.050 ( 1.682 0.971 1.876) 2.700 ======================= Grid point 251 (38/192) ======================= q-point: (-0.33 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.408 ( -15.194 -8.772 5.639) 18.429 2.703 ( -16.316 -9.420 0.075) 18.840 3.247 ( -2.289 -1.322 -6.754) 7.253 4.026 ( 7.758 4.479 -4.243) 9.912 4.452 ( -19.000 -10.970 0.016) 21.940 4.492 ( -3.720 -2.148 0.544) 4.330 4.666 ( -10.847 -6.263 -0.868) 12.555 5.229 ( -1.964 -1.134 -0.701) 2.373 5.536 ( -3.315 -1.914 0.558) 3.869 10.287 ( 12.044 6.954 -0.369) 13.912 11.033 ( 5.098 2.943 -2.189) 6.281 12.036 ( 14.795 8.542 -11.069) 20.356 13.566 ( -3.575 -2.064 0.644) 4.178 14.818 ( -2.980 -1.720 4.959) 6.036 16.058 ( -1.143 -0.660 5.694) 5.845 ======================= Grid point 252 (39/192) ======================= q-point: (-0.27 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.004 ( -18.237 -10.529 8.976) 22.891 2.283 ( -19.020 -10.981 0.104) 21.962 3.198 ( -1.955 -1.129 -8.866) 9.148 3.699 ( -28.626 -16.527 2.038) 33.117 4.344 ( -14.224 -8.212 -8.976) 18.717 4.394 ( -4.277 -2.469 1.483) 5.156 4.409 ( 7.311 4.221 4.673) 9.649 5.209 ( -0.179 -0.103 -2.367) 2.376 5.488 ( -0.141 -0.081 -1.592) 1.601 10.579 ( 11.953 6.901 -0.793) 13.825 11.235 ( 11.747 6.782 0.893) 13.594 12.384 ( 14.242 8.223 -17.726) 24.180 13.485 ( -3.028 -1.748 0.741) 3.574 14.735 ( -4.093 -2.363 7.784) 9.106 15.993 ( -4.288 -2.476 8.855) 10.145 ======================= Grid point 253 (40/192) ======================= q-point: (-0.20 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.560 ( -18.669 -10.778 12.200) 24.770 1.796 ( -21.858 -12.620 0.424) 25.244 2.950 ( -33.137 -19.132 9.632) 39.457 3.152 ( -1.872 -1.081 -9.404) 9.650 3.947 ( -17.451 -10.075 -3.779) 20.502 4.296 ( -3.810 -2.200 2.034) 4.847 4.577 ( 4.373 2.525 -4.192) 6.563 5.207 ( 0.569 0.329 -7.003) 7.034 5.551 ( 5.337 3.081 2.380) 6.606 10.839 ( 9.632 5.561 -0.531) 11.134 11.579 ( 16.615 9.593 4.536) 19.714 12.704 ( 12.376 7.145 -25.219) 28.986 13.429 ( -1.701 -0.982 0.477) 2.021 14.623 ( -5.190 -2.997 11.957) 13.375 15.860 ( -6.564 -3.790 12.495) 14.614 ======================= Grid point 254 (41/192) ======================= q-point: (-0.13 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.130 ( -17.136 -9.893 16.766) 25.935 1.248 ( -23.820 -13.753 2.509) 27.619 2.150 ( -33.508 -19.346 19.795) 43.461 3.112 ( -1.466 -0.847 -9.236) 9.390 3.545 ( -15.667 -9.045 -4.648) 18.678 4.218 ( -2.704 -1.561 2.216) 3.829 4.577 ( -4.504 -2.601 -9.175) 10.546 5.277 ( 5.596 3.231 -10.484) 12.316 5.731 ( 9.974 5.758 12.518) 17.010 11.031 ( 6.538 3.774 0.557) 7.569 11.958 ( 12.261 7.079 -0.920) 14.188 12.966 ( 9.891 5.711 -25.790) 28.206 13.402 ( -0.622 -0.359 -0.302) 0.779 14.506 ( -4.101 -2.368 14.022) 14.800 15.721 ( -3.125 -1.804 21.494) 21.795 ======================= Grid point 255 (42/192) ======================= q-point: (-0.07 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( -18.306 -10.569 14.581) 25.679 0.763 ( -13.006 -7.509 23.727) 28.080 1.387 ( -29.444 -16.999 33.269) 47.568 3.088 ( -0.433 -0.250 -8.627) 8.641 3.233 ( -9.943 -5.741 -6.197) 13.047 4.168 ( -1.494 -0.863 2.128) 2.740 4.373 ( -12.140 -7.009 -11.642) 18.223 5.438 ( 6.361 3.673 -16.183) 17.772 6.113 ( 25.869 14.935 31.522) 43.427 11.152 ( 3.693 2.132 2.135) 4.769 11.910 ( -22.251 -12.847 -26.865) 37.173 13.214 ( 10.933 6.312 -7.151) 14.509 13.391 ( -0.471 -0.272 -1.457) 1.555 14.422 ( -4.044 -2.335 4.456) 6.454 15.921 ( 26.648 15.385 40.749) 51.062 ======================= Grid point 257 (43/192) ======================= q-point: ( 0.07 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( 6.167 18.770 16.231) 25.570 1.096 ( 13.412 23.042 5.419) 27.207 1.960 ( 20.865 31.928 23.405) 44.750 3.148 ( 5.229 0.938 -7.876) 9.500 3.402 ( 3.763 14.797 -6.259) 16.501 4.180 ( -0.470 2.763 1.105) 3.012 4.578 ( 7.375 6.866 -8.650) 13.280 5.329 ( -2.575 -6.528 -11.617) 13.572 5.813 ( -5.946 -12.404 17.609) 22.345 11.112 ( -0.002 -6.454 2.478) 6.913 11.963 ( -8.039 -3.802 -9.274) 12.848 13.130 ( 4.454 -15.925 -12.369) 20.651 13.483 ( 6.473 1.485 -10.952) 12.808 14.494 ( 3.048 3.768 16.132) 16.844 15.549 ( -15.843 1.323 24.662) 29.343 ======================= Grid point 258 (44/192) ======================= q-point: ( 0.13 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( 11.056 18.800 9.986) 23.987 1.598 ( 16.845 19.722 0.998) 25.956 2.685 ( 24.794 26.347 12.571) 38.301 3.271 ( 6.211 2.292 -5.010) 8.303 3.661 ( 7.927 14.410 -6.468) 17.672 4.215 ( 0.717 3.611 -0.921) 3.795 4.745 ( 6.763 1.763 0.893) 7.045 5.253 ( -0.518 -2.459 -8.773) 9.126 5.627 ( -4.702 -6.715 6.978) 10.765 10.995 ( -5.005 -7.758 2.545) 9.577 11.683 ( -11.956 -10.314 1.016) 15.823 13.001 ( 2.727 -22.675 -10.747) 25.241 13.519 ( -3.841 1.926 -10.385) 11.239 14.634 ( 5.579 8.245 21.407) 23.609 15.434 ( -5.146 9.133 2.332) 10.739 ======================= Grid point 259 (45/192) ======================= q-point: ( 0.20 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.740 ( 12.238 17.892 5.084) 22.265 2.076 ( 15.798 15.724 -0.811) 22.304 3.314 ( 17.548 16.388 -3.437) 24.256 3.408 ( 5.590 5.060 0.082) 7.540 3.981 ( 12.799 12.995 -0.102) 18.240 4.279 ( 1.952 4.234 -3.483) 5.819 4.889 ( 8.440 1.610 9.716) 12.970 5.240 ( 0.209 -1.186 -3.840) 4.024 5.500 ( -3.163 -3.683 0.277) 4.863 10.775 ( -9.873 -8.771 1.945) 13.349 11.382 ( -9.854 -9.030 2.837) 13.664 12.736 ( -5.060 -24.444 -7.646) 26.107 13.479 ( -3.375 5.745 -4.445) 8.009 14.825 ( 4.222 10.024 16.986) 20.170 15.483 ( 1.608 4.628 -8.017) 9.396 ======================= Grid point 260 (46/192) ======================= q-point: ( 0.27 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.127 ( 11.100 16.111 0.855) 19.584 2.479 ( 13.056 12.291 -2.887) 18.162 3.497 ( 3.231 1.827 0.858) 3.809 3.664 ( 4.466 9.576 -10.702) 15.039 4.336 ( 7.364 4.197 -0.166) 8.477 4.436 ( 13.700 13.096 3.816) 19.333 5.086 ( 9.440 2.695 15.384) 18.250 5.217 ( 0.153 -1.338 -1.128) 1.757 5.447 ( -0.403 -1.060 -4.250) 4.399 10.479 ( -12.313 -8.981 1.379) 15.303 11.162 ( -5.639 -6.267 2.046) 8.675 12.346 ( -11.436 -21.039 -4.029) 24.283 13.524 ( 0.844 6.313 -2.282) 6.766 14.969 ( 0.617 9.146 13.283) 16.139 15.569 ( 4.942 0.479 -11.812) 12.814 ======================= Grid point 261 (47/192) ======================= q-point: ( 0.33 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.455 ( 8.484 13.151 -3.011) 15.937 2.801 ( 10.402 10.247 -5.099) 15.466 3.538 ( 0.971 -1.278 3.794) 4.120 3.753 ( -2.837 7.079 -6.156) 9.801 4.456 ( 3.905 3.602 -4.264) 6.812 4.831 ( 13.212 9.673 7.382) 17.961 5.116 ( -1.778 -1.958 4.672) 5.369 5.373 ( 9.487 3.335 4.532) 11.030 5.448 ( 2.475 -0.472 -0.331) 2.541 10.177 ( -11.160 -7.719 1.190) 13.622 11.057 ( -0.440 -3.305 0.715) 3.410 11.920 ( -13.556 -17.439 -1.729) 22.156 13.618 ( 1.889 6.332 -1.300) 6.735 15.032 ( -2.295 6.223 10.113) 12.094 15.671 ( 6.674 -0.721 -11.696) 13.485 ======================= Grid point 262 (48/192) ======================= q-point: ( 0.40 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.694 ( 5.161 9.348 -6.089) 12.292 3.073 ( 8.901 9.370 -5.657) 14.108 3.504 ( -1.450 -4.464 5.370) 7.132 3.730 ( -7.624 6.932 -0.364) 10.311 4.552 ( 2.292 3.772 -4.001) 5.957 5.029 ( -0.077 0.900 4.311) 4.405 5.112 ( 4.292 1.816 2.791) 5.432 5.415 ( 0.064 -1.582 -5.522) 5.744 5.611 ( 8.417 1.313 10.264) 13.339 9.948 ( -6.592 -4.787 1.216) 8.237 11.080 ( 5.210 -0.653 -0.763) 5.306 11.522 ( -12.486 -13.765 -0.776) 18.600 13.705 ( 0.353 6.042 -0.721) 6.095 15.026 ( -3.441 3.055 7.080) 8.443 15.788 ( 6.961 -0.594 -8.839) 11.267 ======================= Grid point 263 (49/192) ======================= q-point: ( 0.47 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.828 ( 0.759 5.883 -6.940) 9.130 3.299 ( 5.751 2.807 -3.912) 7.500 3.408 ( -2.217 -2.703 6.294) 7.200 3.638 ( -10.319 8.241 -0.040) 13.206 4.607 ( -0.148 3.020 -2.807) 4.125 4.991 ( -2.780 -0.594 -0.185) 2.848 5.159 ( -0.938 -1.353 2.562) 3.045 5.391 ( -0.683 -2.294 -3.711) 4.416 5.702 ( 2.114 -2.314 8.621) 9.173 9.859 ( 0.070 -0.704 1.118) 1.323 11.183 ( -3.012 -7.355 -5.221) 9.509 11.251 ( 4.730 -0.823 1.810) 5.131 13.746 ( -2.371 5.043 -0.305) 5.581 14.985 ( -3.480 1.433 4.646) 5.980 15.899 ( 6.235 -1.051 -4.667) 7.859 ======================= Grid point 265 (50/192) ======================= q-point: (-0.47 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.823 ( -6.680 2.064 -3.088) 7.644 3.173 ( -8.421 -8.210 -0.263) 11.764 3.415 ( -5.249 0.822 4.937) 7.252 3.678 ( 4.383 13.404 -5.405) 15.103 4.604 ( -2.677 1.069 -1.481) 3.240 4.918 ( -4.767 -1.072 -3.613) 6.077 5.040 ( -8.901 -5.110 1.690) 10.401 5.334 ( -2.583 -3.186 -1.172) 4.265 5.656 ( -2.342 -4.337 6.227) 7.942 9.936 ( 6.673 3.379 0.717) 7.514 11.010 ( -3.353 -5.253 -3.018) 6.924 11.486 ( 14.641 2.790 -3.291) 15.264 13.724 ( -4.800 3.409 0.022) 5.888 14.937 ( -3.520 1.530 3.138) 4.958 15.981 ( 4.802 -2.539 -0.177) 5.435 ======================= Grid point 266 (51/192) ======================= q-point: (-0.40 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.622 ( -14.971 -2.512 3.559) 15.592 2.892 ( -13.914 -7.449 -0.779) 15.801 3.327 ( -5.314 2.468 -3.186) 6.669 3.933 ( 8.760 9.736 -3.689) 13.606 4.524 ( -5.717 -4.266 -2.020) 7.413 4.714 ( -16.716 -5.735 -1.688) 17.753 4.808 ( -9.226 -1.861 1.393) 9.515 5.250 ( -2.560 -2.753 -0.177) 3.763 5.564 ( -2.764 -3.648 2.320) 5.131 10.150 ( 11.120 6.187 0.090) 12.725 10.974 ( 2.856 -0.639 -2.639) 3.940 11.802 ( 17.093 2.767 -6.967) 18.665 13.653 ( -5.882 1.985 0.143) 6.209 14.889 ( -4.255 2.360 3.050) 5.742 16.012 ( 2.723 -4.776 3.843) 6.708 ======================= Grid point 267 (52/192) ======================= q-point: (-0.33 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.267 ( -19.704 -5.016 7.327) 21.613 2.528 ( -18.304 -7.021 -0.322) 19.607 3.272 ( -4.547 3.308 -7.521) 9.391 4.009 ( -17.091 -7.507 -4.272) 19.150 4.296 ( 0.323 -2.570 1.562) 3.025 4.454 ( -9.212 -2.986 -3.135) 10.179 4.607 ( -11.668 2.286 3.803) 12.483 5.207 ( -0.138 -0.849 -0.934) 1.270 5.494 ( -1.465 -1.967 -1.271) 2.763 10.434 ( 12.453 6.989 -0.486) 14.288 11.098 ( 9.307 3.329 -0.559) 9.901 12.141 ( 17.818 2.076 -11.975) 21.568 13.568 ( -5.428 1.766 -0.228) 5.713 14.827 ( -5.768 2.771 4.903) 8.062 15.976 ( 0.103 -7.328 6.890) 10.059 ======================= Grid point 268 (53/192) ======================= q-point: (-0.27 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.839 ( -21.537 -5.641 9.899) 24.365 2.096 ( -22.132 -6.668 -0.005) 23.115 3.225 ( -4.731 3.245 -8.949) 10.630 3.397 ( -32.744 -11.351 4.113) 34.898 4.136 ( -14.325 -9.612 0.114) 17.252 4.343 ( -3.186 -1.855 -6.055) 7.090 4.572 ( 0.735 8.305 3.878) 9.196 5.208 ( 0.064 0.167 -3.843) 3.848 5.494 ( 2.924 0.592 -0.742) 3.074 10.717 ( 11.144 6.065 -0.517) 12.698 11.367 ( 15.249 5.485 3.056) 16.491 12.475 ( 17.155 1.882 -17.586) 24.639 13.507 ( -4.004 3.052 -1.736) 5.325 14.734 ( -7.623 2.213 8.910) 11.933 15.864 ( -2.571 -9.874 9.108) 13.677 ======================= Grid point 269 (54/192) ======================= q-point: (-0.20 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.397 ( -21.247 -5.316 12.820) 25.378 1.605 ( -25.740 -5.287 0.655) 26.286 2.666 ( -37.005 -7.012 12.738) 39.759 3.182 ( -4.451 3.562 -8.611) 10.327 3.755 ( -17.022 -7.798 -3.856) 19.116 4.253 ( -3.646 -2.111 0.062) 4.213 4.647 ( -1.731 4.205 -2.852) 5.367 5.227 ( 2.235 1.422 -8.615) 9.013 5.609 ( 7.806 2.176 5.657) 9.883 10.947 ( 8.439 4.524 0.476) 9.587 11.720 ( 17.840 2.788 3.843) 18.461 12.796 ( 15.184 5.109 -19.959) 25.593 13.489 ( -2.890 4.935 -5.519) 7.947 14.606 ( -8.135 1.029 14.525) 16.680 15.690 ( -3.446 -12.345 12.354) 17.802 ======================= Grid point 274 (55/192) ======================= q-point: ( 0.13 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.757 ( 9.202 21.133 8.771) 24.662 2.020 ( 11.220 20.517 -0.412) 23.388 3.242 ( 12.878 23.816 -0.708) 27.084 3.335 ( 8.948 6.945 -2.991) 11.715 3.983 ( 4.046 15.963 0.529) 16.476 4.305 ( 0.613 4.592 -5.666) 7.319 4.740 ( 8.118 -1.624 6.595) 10.584 5.220 ( 0.535 -0.995 -4.589) 4.726 5.506 ( -2.201 -4.420 0.458) 4.959 10.803 ( -4.353 -10.867 0.568) 11.720 11.430 ( -7.690 -13.517 3.796) 16.008 12.552 ( -3.415 -20.126 -12.010) 23.685 13.550 ( 0.717 1.676 -5.283) 5.588 14.805 ( 8.334 7.501 11.213) 15.857 15.623 ( -8.516 8.455 3.807) 12.590 ======================= Grid point 275 (56/192) ======================= q-point: ( 0.20 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.138 ( 9.254 19.908 5.273) 22.578 2.410 ( 10.961 16.362 -1.731) 19.771 3.444 ( 4.903 1.829 -4.991) 7.231 3.713 ( 6.327 18.529 -7.432) 20.943 4.242 ( 8.600 9.478 6.992) 14.584 4.398 ( 5.124 8.880 -5.441) 11.607 4.917 ( 11.275 1.512 12.190) 16.674 5.205 ( -0.508 -2.012 -0.633) 2.170 5.447 ( -1.108 -1.306 -3.471) 3.870 10.569 ( -8.762 -11.090 0.468) 14.141 11.186 ( -5.891 -9.640 2.535) 11.579 12.257 ( -5.560 -21.543 -5.879) 23.013 13.586 ( 0.044 5.189 -3.260) 6.128 15.025 ( 6.287 8.428 8.558) 13.557 15.563 ( -4.666 3.211 -3.015) 6.417 ======================= Grid point 276 (57/192) ======================= q-point: ( 0.27 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.478 ( 7.041 16.845 1.674) 18.334 2.748 ( 9.562 13.883 -3.254) 17.168 3.504 ( 1.542 -1.188 -0.665) 2.057 3.904 ( -1.971 13.706 -7.774) 15.880 4.410 ( 5.624 3.264 -3.434) 7.353 4.712 ( 12.447 12.627 6.246) 18.799 5.100 ( 3.498 -1.121 10.188) 10.830 5.221 ( 7.573 1.720 2.525) 8.165 5.425 ( -0.381 -1.157 -4.124) 4.301 10.282 ( -10.423 -10.067 0.502) 14.499 11.030 ( -2.120 -6.333 1.357) 6.815 11.914 ( -8.461 -20.143 -1.634) 21.909 13.666 ( 1.355 7.634 -2.094) 8.031 15.170 ( -1.433 9.567 9.224) 13.367 15.544 ( 3.150 -2.692 -9.074) 9.975 ======================= Grid point 277 (58/192) ======================= q-point: ( 0.33 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.727 ( 4.103 12.335 -2.430) 13.225 3.042 ( 7.781 13.018 -3.059) 15.472 3.483 ( -0.803 -3.704 3.248) 4.991 3.958 ( -6.674 12.390 -3.452) 14.491 4.543 ( 4.265 4.819 -4.572) 7.894 5.000 ( 7.546 6.383 6.239) 11.688 5.081 ( -0.755 -1.265 2.167) 2.620 5.392 ( 0.868 -1.563 -4.824) 5.145 5.445 ( 10.042 0.154 8.718) 13.299 10.019 ( -8.139 -7.517 0.746) 11.104 10.984 ( 2.771 -3.757 0.517) 4.697 11.557 ( -9.542 -17.015 0.497) 19.514 13.776 ( 0.862 8.821 -1.470) 8.985 15.168 ( -6.883 6.291 7.377) 11.890 15.626 ( 8.566 -3.425 -9.249) 13.063 ======================= Grid point 278 (59/192) ======================= q-point: ( 0.40 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.886 ( 1.582 8.908 -5.425) 10.549 3.277 ( 3.861 9.081 -0.020) 9.868 3.410 ( -1.666 -3.939 4.925) 6.523 3.931 ( -10.231 12.436 -2.274) 16.263 4.647 ( 1.063 5.416 -3.509) 6.541 5.033 ( -2.184 0.073 1.172) 2.480 5.137 ( 2.417 -0.094 2.956) 3.819 5.366 ( 0.130 -3.025 -3.840) 4.890 5.595 ( 6.619 -2.796 7.877) 10.662 9.861 ( -2.624 -3.665 0.966) 4.609 11.047 ( 7.345 -2.744 -1.001) 7.904 11.247 ( -7.217 -11.888 1.574) 13.996 13.860 ( -1.944 8.594 -1.050) 8.873 15.095 ( -6.154 3.431 4.353) 8.282 15.746 ( 8.228 -3.415 -5.940) 10.708 ======================= Grid point 279 (60/192) ======================= q-point: (-0.53 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.961 ( -2.989 6.869 -5.359) 9.210 3.225 ( -6.369 -5.690 2.459) 8.887 3.456 ( 1.204 3.075 6.517) 7.306 3.891 ( -8.520 15.462 -5.390) 18.459 4.679 ( -2.934 3.498 -1.967) 4.971 4.987 ( -3.288 0.232 -1.634) 3.679 5.106 ( -3.490 -3.566 0.765) 5.048 5.330 ( -0.880 -3.361 -0.927) 3.596 5.617 ( 1.133 -5.579 6.169) 8.394 9.859 ( 4.221 0.537 0.914) 4.352 11.001 ( -3.332 -8.203 -2.016) 9.080 11.253 ( 12.151 -0.348 0.693) 12.175 13.872 ( -5.527 6.610 -0.601) 8.637 15.035 ( -4.438 3.628 1.864) 6.028 15.837 ( 6.681 -4.991 -1.896) 8.553 ======================= Grid point 280 (61/192) ======================= q-point: (-0.47 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.874 ( -12.891 2.174 2.170) 13.252 3.033 ( -8.880 -4.857 -3.022) 10.563 3.438 ( -3.741 1.139 4.072) 5.646 3.977 ( -0.404 15.034 -5.311) 15.950 4.601 ( -6.845 -2.712 -2.726) 7.851 4.903 ( -8.053 -1.001 -4.613) 9.335 4.952 ( -8.471 -1.455 4.213) 9.572 5.262 ( -2.404 -3.386 0.675) 4.207 5.553 ( -1.037 -5.310 3.306) 6.341 10.012 ( 10.014 3.709 0.545) 10.693 10.918 ( 1.113 -3.299 -1.981) 4.006 11.512 ( 16.356 0.124 -2.016) 16.480 13.806 ( -7.548 3.774 -0.351) 8.447 15.008 ( -4.210 5.537 0.256) 6.961 15.877 ( 4.905 -7.548 2.107) 9.245 ======================= Grid point 281 (62/192) ======================= q-point: (-0.40 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.581 ( -18.763 -1.980 6.107) 19.830 2.776 ( -15.321 -3.517 -2.113) 15.861 3.394 ( -3.870 3.503 -3.530) 6.301 4.122 ( -0.025 7.581 -5.752) 9.516 4.361 ( -11.493 -9.481 -3.875) 15.395 4.657 ( -14.695 -1.004 3.205) 15.074 4.827 ( -9.030 3.987 3.538) 10.486 5.200 ( -0.836 -1.858 0.259) 2.053 5.490 ( -0.874 -3.255 -0.428) 3.397 10.269 ( 13.047 4.757 -0.003) 13.888 10.975 ( 6.649 0.793 -0.987) 6.769 11.826 ( 18.247 0.388 -5.460) 19.050 13.699 ( -7.068 1.730 -0.783) 7.319 14.985 ( -5.887 6.880 0.671) 9.080 15.855 ( 2.860 -10.155 4.938) 11.648 ======================= Grid point 282 (63/192) ======================= q-point: (-0.33 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.189 ( -21.861 -2.899 7.559) 23.312 2.426 ( -19.826 -2.833 -0.869) 20.046 3.360 ( -4.864 4.623 -7.055) 9.737 3.829 ( -24.933 -7.730 -5.472) 26.671 4.248 ( -5.002 -2.466 7.118) 9.042 4.409 ( -9.107 -1.069 -9.116) 12.930 4.732 ( -7.421 8.400 9.342) 14.591 5.198 ( 1.165 0.002 -0.871) 1.455 5.462 ( 0.597 -1.130 -2.574) 2.873 10.552 ( 13.205 3.701 -0.258) 13.716 11.162 ( 11.957 2.530 1.655) 12.333 12.169 ( 18.837 2.064 -9.464) 21.181 13.604 ( -4.739 0.851 -2.289) 5.331 14.927 ( -8.496 6.225 4.166) 11.327 15.770 ( 0.242 -11.773 5.537) 13.012 ======================= Grid point 290 (64/192) ======================= q-point: ( 0.20 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.532 ( 7.156 17.744 5.169) 19.819 2.740 ( 8.301 15.276 -2.130) 17.516 3.458 ( 2.889 -0.211 -2.958) 4.140 4.096 ( -0.369 17.991 -10.621) 20.895 4.319 ( 5.906 0.133 -0.230) 5.912 4.656 ( 9.041 13.459 3.869) 16.669 4.958 ( 10.441 2.232 9.359) 14.198 5.179 ( -0.143 -0.005 0.177) 0.227 5.439 ( -1.753 0.210 -2.821) 3.328 10.324 ( -6.876 -12.478 0.002) 14.247 11.001 ( -2.777 -7.788 0.805) 8.308 11.851 ( -7.564 -17.972 -3.120) 19.747 13.707 ( 2.746 6.702 -1.803) 7.464 15.147 ( 10.245 3.139 0.283) 10.718 15.625 ( -10.517 2.915 2.585) 11.216 ======================= Grid point 291 (65/192) ======================= q-point: ( 0.27 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.789 ( 3.794 13.110 1.229) 13.703 3.041 ( 8.497 13.656 -1.553) 16.158 3.462 ( -0.512 -2.270 2.146) 3.165 4.215 ( -5.335 15.957 -6.319) 17.972 4.471 ( 8.810 2.598 -4.785) 10.357 4.930 ( 7.925 8.048 4.405) 12.124 5.075 ( 1.407 -0.799 4.901) 5.161 5.261 ( 8.485 1.738 4.450) 9.737 5.398 ( -2.117 -1.387 -2.596) 3.626 10.071 ( -7.566 -10.095 0.335) 12.620 10.911 ( 0.180 -4.927 0.694) 4.979 11.532 ( -7.866 -16.695 0.896) 18.477 13.840 ( 2.667 9.033 -1.501) 9.537 15.333 ( 3.763 5.074 2.152) 6.673 15.476 ( -4.007 -2.752 -3.177) 5.807 ======================= Grid point 292 (66/192) ======================= q-point: ( 0.33 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.950 ( 1.732 9.364 -2.360) 9.811 3.306 ( 6.547 10.403 0.816) 12.319 3.404 ( -3.056 -2.592 5.493) 6.799 4.247 ( -8.796 15.163 -4.332) 18.057 4.652 ( 5.859 5.701 -4.831) 9.496 5.063 ( -0.639 -0.631 0.805) 1.206 5.085 ( 3.233 1.604 4.039) 5.417 5.341 ( -1.290 -2.656 -2.791) 4.063 5.426 ( 8.626 -2.257 6.289) 10.911 9.873 ( -4.444 -6.400 0.711) 7.824 10.909 ( 4.251 -3.196 0.845) 5.385 11.241 ( -6.861 -13.249 2.582) 15.142 13.971 ( 0.585 9.659 -1.397) 9.777 15.273 ( -9.452 3.690 3.695) 10.799 15.543 ( 9.717 -4.241 -5.951) 12.158 ======================= Grid point 293 (67/192) ======================= q-point: ( 0.40 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.055 ( 0.452 7.427 -4.542) 8.717 3.291 ( -5.631 -4.155 5.442) 8.865 3.472 ( 1.747 6.019 5.406) 8.277 4.230 ( -10.376 15.892 -5.200) 19.679 4.767 ( -0.750 5.736 -2.697) 6.383 5.033 ( -1.631 -0.874 -1.791) 2.575 5.099 ( -0.191 -3.018 1.403) 3.333 5.305 ( -0.077 -2.366 0.045) 2.368 5.504 ( 4.686 -5.773 5.044) 8.985 9.798 ( 1.384 -2.330 0.911) 2.859 10.951 ( 0.965 -6.176 -0.434) 6.266 11.077 ( 3.867 -4.419 3.645) 6.911 14.036 ( -3.859 7.795 -1.151) 8.774 15.169 ( -6.070 4.045 0.986) 7.361 15.650 ( 7.722 -5.778 -2.957) 10.087 ======================= Grid point 295 (68/192) ======================= q-point: (-0.53 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.104 ( -6.852 6.043 -0.610) 9.156 3.114 ( -6.253 -4.149 -0.711) 7.538 3.490 ( -2.371 0.148 8.099) 8.440 4.229 ( -7.958 16.235 -6.049) 19.065 4.706 ( -7.848 -2.713 -3.003) 8.830 4.997 ( -2.599 0.577 -3.401) 4.319 5.047 ( -3.135 -0.619 2.301) 3.937 5.270 ( -1.691 -1.857 2.163) 3.314 5.489 ( 1.467 -6.341 3.180) 7.244 9.874 ( 7.724 0.727 0.787) 7.798 10.871 ( -0.330 -4.023 -0.414) 4.058 11.238 ( 13.559 -0.779 1.934) 13.719 13.989 ( -7.990 4.019 -0.754) 8.976 15.144 ( -3.541 7.115 -1.702) 8.128 15.696 ( 5.664 -8.613 0.666) 10.330 ======================= Grid point 296 (69/192) ======================= q-point: (-0.47 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.859 ( -14.317 -3.229 4.614) 15.385 3.011 ( -12.382 1.866 -3.962) 13.134 3.454 ( -0.819 0.367 3.023) 3.154 4.270 ( -4.932 12.486 -5.687) 14.579 4.461 ( -11.012 -10.162 -5.520) 15.969 4.892 ( -10.524 0.726 2.079) 10.752 4.998 ( -4.596 4.475 4.071) 7.597 5.212 ( -2.687 -0.987 1.825) 3.395 5.453 ( 0.903 -4.058 0.047) 4.157 10.071 ( 12.346 1.604 0.364) 12.455 10.883 ( 3.923 -0.058 -0.458) 3.950 11.512 ( 17.085 0.283 -0.181) 17.089 13.856 ( -8.945 0.822 -0.888) 9.026 15.165 ( -4.495 9.338 -2.975) 10.782 15.679 ( 4.146 -11.194 3.582) 12.462 ======================= Grid point 307 (70/192) ======================= q-point: ( 0.27 0.27 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.022 ( 1.019 9.579 0.634) 9.653 3.235 ( 8.000 3.012 -1.719) 8.720 3.461 ( -1.081 3.689 7.837) 8.729 4.506 ( 7.540 4.402 -3.301) 9.334 4.552 ( 0.605 12.580 -7.760) 14.793 5.025 ( 2.964 0.928 0.075) 3.107 5.072 ( 1.678 0.306 3.307) 3.721 5.284 ( 4.828 0.441 3.910) 6.228 5.378 ( -4.648 -0.288 0.098) 4.658 9.882 ( -4.611 -7.860 0.668) 9.137 10.841 ( 0.376 -1.516 0.780) 1.746 11.230 ( -7.080 -12.485 2.836) 14.630 14.024 ( 4.113 8.303 -1.094) 9.330 15.325 ( 9.562 -3.583 -4.768) 11.269 15.493 ( -10.888 2.446 2.734) 11.489 ======================= Grid point 308 (71/192) ======================= q-point: ( 0.33 0.27 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.117 ( 0.519 6.761 -1.087) 6.867 3.298 ( 0.282 -3.947 2.719) 4.801 3.522 ( 0.611 6.434 7.370) 9.803 4.561 ( -8.059 14.631 -4.971) 17.428 4.771 ( 8.302 5.480 -5.241) 11.244 5.013 ( -1.187 -5.617 -2.463) 6.247 5.090 ( -0.024 0.070 3.151) 3.152 5.303 ( -2.205 -0.889 0.950) 2.560 5.357 ( 4.898 -3.839 3.954) 7.373 9.765 ( -1.268 -3.814 0.905) 4.120 10.866 ( 3.128 -0.655 1.851) 3.693 11.018 ( -3.717 -8.279 3.684) 9.795 14.149 ( 0.278 6.840 -1.297) 6.967 15.324 ( -6.655 1.752 -0.233) 6.885 15.461 ( 6.554 -3.717 -2.492) 7.936 ======================= Grid point 309 (72/192) ======================= q-point: (-0.60 0.27 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.165 ( -2.493 0.557 -1.734) 3.087 3.234 ( -2.308 1.292 3.055) 4.041 3.546 ( -3.011 0.995 8.121) 8.718 4.547 ( -9.491 13.674 -5.581) 17.556 4.812 ( -7.940 -5.156 -3.901) 10.240 4.980 ( 4.896 -0.149 -4.086) 6.379 5.081 ( -1.063 0.642 2.836) 3.096 5.285 ( -0.404 0.757 2.844) 2.971 5.380 ( 3.260 -5.524 2.670) 6.947 9.766 ( 3.984 -0.833 0.929) 4.174 10.855 ( -1.730 -2.242 1.584) 3.245 11.023 ( 9.052 -1.312 3.672) 9.856 14.153 ( -5.644 2.939 -1.157) 6.468 15.274 ( -3.127 6.247 -2.014) 7.270 15.513 ( 5.146 -7.294 -0.596) 8.946 ======================= Grid point 323 (73/192) ======================= q-point: ( 0.33 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 308 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.222 ( -1.443 -2.886 1.239) 3.456 3.222 ( 1.443 2.886 1.239) 3.456 3.587 ( -0.000 -0.000 8.209) 8.209 4.819 ( -3.972 -7.944 -4.654) 10.027 4.819 ( 3.972 7.944 -4.654) 10.027 4.868 ( -0.000 0.000 -4.946) 4.946 5.094 ( -0.000 -0.000 2.932) 2.932 5.301 ( -0.546 -1.092 2.810) 3.064 5.301 ( 0.546 1.092 2.810) 3.064 9.724 ( -0.000 -0.000 0.996) 0.996 10.896 ( -1.688 -3.375 3.232) 4.968 10.896 ( 1.688 3.375 3.232) 4.968 14.224 ( -0.000 -0.000 -1.316) 1.316 15.380 ( -1.978 -3.956 -1.472) 4.662 15.380 ( 1.978 3.956 -1.472) 4.662 ======================= Grid point 482 (74/192) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 0.000 0.000 27.259) 27.259 1.103 ( 0.000 -0.000 27.259) 27.259 1.807 ( -0.000 0.000 45.927) 45.927 2.897 ( 0.000 0.000 -13.054) 13.054 2.897 ( 0.000 -0.000 -13.054) 13.054 4.185 ( 0.000 0.000 2.129) 2.129 4.185 ( 0.000 -0.000 2.129) 2.129 5.048 ( -0.000 0.000 -28.896) 28.896 6.945 ( -0.000 -0.000 8.366) 8.366 11.298 ( 0.000 0.000 5.395) 5.395 11.298 ( -0.000 -0.000 5.395) 5.395 13.309 ( 0.000 0.000 -4.038) 4.038 13.309 ( 0.000 -0.000 -4.038) 4.038 14.341 ( -0.000 0.000 -0.024) 0.024 16.705 ( -0.000 -0.000 0.790) 0.790 ======================= Grid point 483 (75/192) ======================= q-point: ( 0.07 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( 5.380 3.106 24.795) 25.562 1.184 ( 6.608 3.815 26.848) 27.912 2.076 ( 19.408 11.205 35.041) 41.594 2.968 ( 7.551 4.360 -12.209) 15.003 2.968 ( 4.082 2.357 -12.169) 13.050 4.180 ( 0.136 0.079 2.140) 2.146 4.326 ( 10.282 5.936 -0.737) 11.895 5.029 ( -1.329 -0.767 -26.317) 26.362 6.541 ( -25.333 -14.626 14.907) 32.831 11.295 ( -2.108 -1.217 4.971) 5.535 11.580 ( 15.790 9.117 -4.440) 18.766 13.262 ( -4.043 -2.335 -6.679) 8.150 13.276 ( -1.115 -0.644 -3.821) 4.032 14.466 ( 9.855 5.690 0.699) 11.401 16.302 ( -27.612 -15.942 14.903) 35.194 ======================= Grid point 484 (76/192) ======================= q-point: ( 0.13 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( 10.722 6.191 19.040) 22.712 1.457 ( 15.489 8.943 17.819) 25.247 2.580 ( 20.550 11.864 14.798) 27.965 3.090 ( 6.108 3.526 -10.528) 12.672 3.251 ( 16.295 9.408 -4.600) 19.369 4.191 ( 0.838 0.484 1.899) 2.131 4.613 ( 12.777 7.377 -1.634) 14.844 5.007 ( 0.072 0.042 -20.170) 20.170 6.010 ( -17.883 -10.325 11.146) 23.466 11.191 ( -6.670 -3.851 3.567) 8.487 11.753 ( -1.735 -1.002 -2.543) 3.237 13.124 ( -8.256 -4.766 -16.045) 18.663 13.266 ( 0.463 0.267 -2.905) 2.954 14.759 ( 13.417 7.746 3.653) 15.917 15.692 ( -20.165 -11.642 21.579) 31.746 ======================= Grid point 485 (77/192) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.627 ( 12.834 7.410 12.591) 19.446 1.862 ( 17.370 10.029 8.955) 21.966 2.992 ( 14.027 8.098 -6.319) 17.386 3.254 ( 7.479 4.318 -7.888) 11.696 3.732 ( 23.104 13.339 7.408) 27.688 4.220 ( 1.596 0.921 1.226) 2.213 4.905 ( 11.489 6.633 1.937) 13.407 5.049 ( 3.525 2.035 -13.996) 14.576 5.674 ( -11.006 -6.354 4.471) 13.472 10.979 ( -11.006 -6.354 1.968) 12.860 11.582 ( -10.588 -6.113 2.031) 12.394 12.855 ( -13.964 -8.062 -19.381) 25.212 13.304 ( 2.747 1.586 -1.753) 3.625 15.048 ( 10.094 5.828 8.911) 14.672 15.378 ( -7.035 -4.061 11.940) 14.441 ======================= Grid point 486 (78/192) ======================= q-point: ( 0.27 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.932 ( 12.487 7.209 6.407) 15.778 2.245 ( 14.322 8.269 2.421) 16.714 3.273 ( 10.088 5.824 -12.300) 16.940 3.436 ( 7.598 4.387 -4.028) 9.654 4.267 ( 2.326 1.343 -0.155) 2.690 4.290 ( 22.725 13.120 10.172) 28.143 5.137 ( 5.852 3.378 -3.098) 7.433 5.172 ( 7.562 4.366 -2.611) 9.113 5.474 ( -5.212 -3.009 3.049) 6.747 10.682 ( -13.498 -7.793 0.997) 15.618 11.321 ( -10.322 -5.960 1.494) 12.012 12.490 ( -16.130 -9.313 -15.607) 24.300 13.392 ( 4.494 2.595 -0.875) 5.262 15.204 ( 2.028 1.171 21.149) 21.278 15.329 ( 2.999 1.732 -8.089) 8.799 ======================= Grid point 487 (79/192) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.209 ( 10.625 6.134 0.785) 12.294 2.541 ( 10.800 6.236 -2.967) 12.819 3.481 ( 7.175 4.142 -7.963) 11.491 3.600 ( 5.819 3.359 0.834) 6.770 4.330 ( 2.954 1.705 -2.297) 4.112 4.776 ( 17.503 10.106 8.488) 21.921 5.171 ( -2.864 -1.653 -2.764) 4.310 5.289 ( 2.404 1.388 -7.408) 7.911 5.528 ( 8.944 5.164 10.951) 15.053 10.359 ( -13.096 -7.561 0.869) 15.147 11.121 ( -6.082 -3.511 -0.990) 7.092 12.101 ( -16.343 -9.436 -9.680) 21.210 13.507 ( 4.885 2.821 -0.382) 5.654 15.203 ( -1.015 -0.586 13.256) 13.308 15.444 ( 5.505 3.178 -6.901) 9.382 ======================= Grid point 488 (80/192) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.432 ( 7.946 4.588 -3.862) 9.955 2.777 ( 9.381 5.416 -6.882) 12.833 3.600 ( 2.526 1.458 -1.255) 3.175 3.697 ( 2.003 1.157 5.475) 5.944 4.406 ( 3.299 1.905 -4.365) 5.793 5.064 ( -1.506 -0.869 -1.568) 2.341 5.121 ( 7.507 4.334 4.663) 9.843 5.331 ( 1.178 0.680 -4.576) 4.774 5.752 ( 8.383 4.840 10.313) 14.144 10.083 ( -9.654 -5.574 1.241) 11.216 11.040 ( -0.750 -0.433 -3.693) 3.793 11.721 ( -15.282 -8.823 -3.934) 18.080 13.613 ( 3.821 2.206 -0.141) 4.414 15.167 ( -1.984 -1.145 8.946) 9.235 15.582 ( 6.132 3.540 -7.135) 10.052 ======================= Grid point 489 (81/192) ======================= q-point: ( 0.47 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.584 ( 4.824 2.785 -7.040) 8.977 2.993 ( 8.535 4.928 -10.810) 14.628 3.600 ( -2.071 -1.196 5.054) 5.591 3.687 ( -2.833 -1.635 8.210) 8.838 4.480 ( 2.743 1.584 -5.020) 5.935 4.981 ( -3.708 -2.141 -4.157) 5.968 5.232 ( -0.076 -0.044 2.657) 2.659 5.372 ( 2.420 1.397 0.616) 2.861 5.889 ( 2.665 1.538 9.070) 9.578 9.919 ( -3.843 -2.219 1.604) 4.719 11.071 ( 2.362 1.364 -7.376) 7.864 11.400 ( -10.495 -6.059 1.322) 12.191 13.680 ( 1.697 0.980 -0.037) 1.960 15.111 ( -2.593 -1.497 7.366) 7.951 15.736 ( 6.691 3.863 -7.563) 10.811 ======================= Grid point 490 (82/192) ======================= q-point: (-0.47 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.658 ( 1.272 0.735 -8.150) 8.281 3.130 ( 0.721 0.417 -14.538) 14.561 3.563 ( 1.291 0.746 8.933) 9.057 3.566 ( -7.107 -4.103 8.591) 11.880 4.527 ( 1.062 0.613 -4.281) 4.453 4.881 ( -5.076 -2.931 -4.718) 7.524 5.164 ( -5.028 -2.903 1.703) 6.051 5.396 ( -0.897 -0.518 3.009) 3.182 5.872 ( -3.878 -2.239 8.109) 9.263 9.907 ( 2.855 1.648 1.603) 3.665 11.031 ( -5.649 -3.261 -5.814) 8.738 11.352 ( 6.426 3.710 -0.654) 7.449 13.691 ( -0.770 -0.444 -0.034) 0.890 15.048 ( -2.598 -1.500 6.855) 7.483 15.893 ( 6.257 3.613 -6.674) 9.836 ======================= Grid point 491 (83/192) ======================= q-point: (-0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.637 ( -3.380 -1.951 -5.862) 7.042 2.994 ( -10.464 -6.041 -7.241) 14.086 3.368 ( -8.970 -5.179 6.115) 12.028 3.690 ( 7.265 4.194 -1.726) 8.564 4.527 ( -1.048 -0.605 -2.987) 3.223 4.726 ( -8.136 -4.698 -3.485) 10.021 5.000 ( -8.606 -4.969 4.321) 10.836 5.332 ( -4.150 -2.396 2.794) 5.547 5.729 ( -7.396 -4.270 6.125) 10.510 10.046 ( 8.512 4.914 1.235) 9.906 10.936 ( -1.100 -0.635 -2.739) 3.019 11.573 ( 10.870 6.276 -5.443) 13.681 13.648 ( -2.754 -1.590 -0.132) 3.183 14.991 ( -2.174 -1.255 6.917) 7.358 16.023 ( 4.420 2.552 -4.553) 6.839 ======================= Grid point 492 (84/192) ======================= q-point: (-0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.482 ( -9.716 -5.609 1.387) 11.304 2.689 ( -14.679 -8.475 -1.449) 17.012 3.171 ( -7.003 -4.043 -0.445) 8.099 3.799 ( -0.472 -0.272 -16.023) 16.032 4.481 ( -2.730 -1.576 -1.618) 3.543 4.494 ( -10.818 -6.246 5.218) 13.538 4.776 ( -9.341 -5.393 7.916) 13.379 5.229 ( -3.799 -2.194 0.335) 4.400 5.556 ( -6.493 -3.749 2.292) 7.840 10.292 ( 11.685 6.746 0.852) 13.519 11.003 ( 7.025 4.056 -0.844) 8.155 11.838 ( 10.952 6.323 -8.980) 15.510 13.569 ( -3.628 -2.095 -0.363) 4.205 14.944 ( -1.847 -1.066 7.508) 7.805 16.094 ( 1.464 0.845 -1.767) 2.445 ======================= Grid point 493 (85/192) ======================= q-point: (-0.27 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.189 ( -14.294 -8.253 9.670) 19.129 2.305 ( -17.522 -10.116 2.810) 20.427 3.040 ( -4.250 -2.454 -7.146) 8.669 3.589 ( -16.452 -9.498 -15.263) 24.369 4.214 ( -13.799 -7.967 3.136) 16.239 4.405 ( -3.490 -2.015 -0.357) 4.046 4.616 ( -3.279 -1.893 10.614) 11.268 5.153 ( -3.536 -2.041 -3.863) 5.620 5.467 ( 0.586 0.339 0.110) 0.686 10.580 ( 12.083 6.976 0.938) 13.984 11.274 ( 15.585 8.998 3.046) 18.252 12.079 ( 9.146 5.281 -13.459) 17.108 13.485 ( -3.294 -1.902 -0.814) 3.890 14.896 ( -2.317 -1.338 8.485) 8.897 16.091 ( -1.598 -0.923 1.421) 2.329 ======================= Grid point 494 (86/192) ======================= q-point: (-0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.833 ( -14.969 -8.642 15.834) 23.441 1.862 ( -19.355 -11.175 7.454) 23.560 2.957 ( -2.844 -1.642 -10.826) 11.313 3.107 ( -22.548 -13.018 2.359) 26.143 3.828 ( -17.920 -10.346 -3.802) 21.038 4.322 ( -3.279 -1.893 0.691) 3.849 4.576 ( -1.687 -0.974 2.963) 3.546 5.043 ( -4.614 -2.664 -10.186) 11.495 5.612 ( 10.924 6.307 3.856) 13.190 10.851 ( 10.422 6.017 1.792) 12.167 11.709 ( 18.754 10.828 9.034) 23.464 12.281 ( 8.945 5.165 -19.246) 21.843 13.418 ( -2.290 -1.322 -1.579) 3.080 14.822 ( -4.263 -2.461 8.726) 10.018 16.036 ( -2.228 -1.286 5.767) 6.315 ======================= Grid point 495 (87/192) ======================= q-point: (-0.13 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.416 ( -17.013 -9.823 15.227) 24.856 1.497 ( -12.894 -7.445 20.951) 25.703 2.559 ( -22.797 -13.162 20.103) 33.122 2.902 ( -1.741 -1.005 -12.597) 12.756 3.401 ( -17.039 -9.837 -8.308) 21.357 4.254 ( -2.425 -1.400 1.449) 3.153 4.477 ( -6.926 -3.999 -1.626) 8.162 4.989 ( 0.310 0.179 -18.900) 18.904 5.971 ( 19.403 11.202 11.421) 25.147 11.069 ( 7.771 4.487 3.246) 9.543 11.949 ( -1.860 -1.074 0.042) 2.149 12.636 ( 21.367 12.336 -10.756) 26.915 13.374 ( -1.466 -0.846 -2.585) 3.090 14.678 ( -7.991 -4.613 5.605) 10.796 16.053 ( 5.626 3.248 12.551) 14.133 ======================= Grid point 496 (88/192) ======================= q-point: (-0.07 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( -6.255 -3.611 25.371) 26.379 1.236 ( -8.689 -5.016 25.270) 27.189 2.058 ( -18.043 -10.417 36.089) 41.672 2.878 ( -0.193 -0.111 -13.241) 13.243 3.056 ( -11.176 -6.452 -11.621) 17.366 4.208 ( -1.417 -0.818 1.911) 2.516 4.286 ( -7.704 -4.448 -0.465) 8.908 5.025 ( 1.794 1.036 -26.196) 26.278 6.533 ( 26.218 15.137 15.095) 33.829 11.219 ( 4.851 2.801 4.682) 7.301 11.663 ( -19.850 -11.460 -4.064) 23.278 13.116 ( 15.424 8.905 -4.391) 18.343 13.342 ( -1.303 -0.753 -3.532) 3.840 14.461 ( -8.867 -5.119 0.932) 10.281 16.371 ( 19.802 11.433 12.378) 26.001 ======================= Grid point 498 (89/192) ======================= q-point: ( 0.07 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( 6.515 14.120 18.711) 24.329 1.387 ( 4.963 13.492 22.025) 26.302 2.428 ( 13.518 20.918 22.697) 33.696 2.955 ( 7.397 0.913 -11.698) 13.871 3.243 ( 4.017 17.270 -8.681) 19.742 4.208 ( -1.120 2.216 1.722) 3.022 4.486 ( 9.730 8.549 -1.795) 13.076 5.001 ( -0.032 -1.328 -21.614) 21.655 6.117 ( -11.142 -21.801 13.229) 27.829 11.171 ( 0.637 -8.358 3.589) 9.118 11.836 ( -3.026 8.713 -3.564) 9.888 12.928 ( 3.314 -23.408 -8.401) 25.090 13.356 ( -0.826 2.968 -4.990) 5.864 14.650 ( 8.238 10.045 3.670) 13.500 15.972 ( -19.151 -10.681 17.533) 28.075 ======================= Grid point 499 (90/192) ======================= q-point: ( 0.13 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.582 ( 6.922 16.449 14.537) 23.017 1.714 ( 13.231 15.162 12.310) 23.589 2.859 ( 12.547 14.113 0.560) 18.892 3.139 ( 9.992 3.449 -7.748) 13.106 3.580 ( 12.616 19.818 1.352) 23.531 4.220 ( 0.019 2.057 1.303) 2.435 4.759 ( 11.681 6.091 0.630) 13.189 5.018 ( 2.157 1.648 -15.517) 15.752 5.760 ( -8.975 -12.661 6.368) 16.775 11.041 ( -4.916 -9.737 2.016) 11.092 11.717 ( -10.673 -4.474 2.565) 11.854 12.743 ( 2.649 -24.105 -14.692) 28.354 13.369 ( -2.013 4.795 -5.615) 7.653 14.914 ( 10.827 6.145 7.357) 14.460 15.601 ( -16.574 2.519 13.926) 21.794 ======================= Grid point 500 (91/192) ======================= q-point: ( 0.20 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.886 ( 7.481 17.025 9.700) 20.973 2.106 ( 13.200 13.144 5.031) 19.295 3.160 ( 9.615 7.517 -12.065) 17.161 3.360 ( 8.170 7.076 -5.909) 12.318 4.073 ( 18.867 18.440 9.167) 27.930 4.251 ( 1.230 1.902 0.558) 2.333 5.018 ( 11.152 4.186 3.611) 12.447 5.109 ( 4.346 3.690 -9.573) 11.142 5.522 ( -6.060 -7.848 1.828) 10.082 10.802 ( -9.843 -10.282 0.737) 14.253 11.441 ( -11.203 -8.077 3.331) 14.207 12.505 ( -3.429 -21.010 -15.225) 26.172 13.401 ( 0.002 5.727 -3.171) 6.547 15.137 ( 8.601 2.919 10.602) 13.961 15.420 ( -9.579 6.171 4.720) 12.334 ======================= Grid point 501 (92/192) ======================= q-point: ( 0.27 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.184 ( 6.050 16.520 4.831) 18.244 2.436 ( 10.304 10.141 -0.878) 14.484 3.379 ( 8.248 4.044 -9.949) 13.541 3.566 ( 5.578 8.625 -3.391) 10.817 4.304 ( 2.350 2.137 -1.169) 3.385 4.580 ( 17.848 14.190 9.305) 24.627 5.176 ( 1.721 0.469 -3.149) 3.619 5.250 ( 5.221 2.818 -3.020) 6.657 5.418 ( 3.944 -1.952 5.985) 7.429 10.497 ( -11.992 -9.810 0.402) 15.498 11.191 ( -7.571 -6.681 0.917) 10.139 12.195 ( -8.910 -17.073 -11.024) 22.190 13.487 ( 2.514 5.969 -1.345) 6.615 15.263 ( -0.286 4.262 16.734) 17.271 15.377 ( 1.270 2.001 -8.231) 8.566 ======================= Grid point 502 (93/192) ======================= q-point: ( 0.33 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.430 ( 3.511 14.168 0.339) 14.600 2.697 ( 8.254 9.437 -5.403) 13.652 3.529 ( 5.472 0.698 -2.918) 6.241 3.722 ( 1.661 8.167 0.707) 8.364 4.378 ( 2.938 3.030 -3.361) 5.395 4.975 ( 12.637 8.811 7.453) 17.113 5.124 ( -3.744 -2.442 -2.749) 5.248 5.309 ( 1.643 0.375 -5.937) 6.172 5.606 ( 11.688 2.095 10.312) 15.727 10.197 ( -10.685 -8.028 0.810) 13.390 11.047 ( -2.433 -3.618 -1.729) 4.690 11.848 ( -11.592 -14.058 -5.570) 19.053 13.600 ( 2.723 6.059 -0.546) 6.665 15.235 ( -5.049 2.947 9.520) 11.172 15.484 ( 7.253 0.648 -6.433) 9.716 ======================= Grid point 503 (94/192) ======================= q-point: ( 0.40 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.599 ( 1.369 10.443 -3.568) 11.120 2.936 ( 6.811 10.616 -8.464) 15.189 3.579 ( 1.287 -2.556 3.455) 4.486 3.779 ( -3.684 5.906 4.517) 8.298 4.465 ( 2.464 3.950 -4.765) 6.662 5.031 ( -3.888 -1.557 -3.650) 5.555 5.199 ( 4.783 2.092 4.893) 7.155 5.337 ( 2.197 0.137 -2.202) 3.113 5.799 ( 7.945 -0.383 9.054) 12.051 9.974 ( -6.263 -4.894 1.378) 8.067 11.027 ( 2.396 -0.878 -4.477) 5.153 11.510 ( -11.017 -10.986 -0.519) 15.567 13.695 ( 0.859 5.732 -0.268) 5.802 15.166 ( -4.506 0.603 6.913) 8.274 15.630 ( 7.985 1.095 -6.958) 10.648 ======================= Grid point 504 (95/192) ======================= q-point: ( 0.47 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.697 ( -0.734 7.353 -6.148) 9.612 3.132 ( 2.595 7.746 -12.049) 14.557 3.551 ( 0.030 -1.733 8.384) 8.561 3.711 ( -8.839 3.122 6.569) 11.446 4.536 ( 0.642 3.791 -4.541) 5.950 4.943 ( -4.430 -1.605 -4.531) 6.537 5.201 ( -2.327 -2.763 1.429) 3.885 5.386 ( 1.596 -0.097 2.615) 3.065 5.861 ( 1.504 -4.099 7.980) 9.097 9.886 ( 0.031 -0.843 1.643) 1.847 11.058 ( -0.590 -3.253 -7.344) 8.054 11.297 ( -0.502 -2.964 2.892) 4.171 13.740 ( -1.979 4.679 -0.231) 5.086 15.092 ( -3.688 -0.485 6.176) 7.210 15.785 ( 8.108 0.825 -6.907) 10.683 ======================= Grid point 506 (96/192) ======================= q-point: (-0.47 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.720 ( -4.033 4.825 -6.461) 9.016 3.105 ( -7.827 -3.146 -7.914) 11.567 3.538 ( -11.401 0.215 7.221) 13.497 3.633 ( 4.862 7.325 1.944) 9.004 4.554 ( -1.979 1.313 -3.655) 4.359 4.829 ( -6.516 -1.666 -4.527) 8.107 5.090 ( -6.118 -3.840 2.646) 7.693 5.367 ( -2.351 -2.227 3.319) 4.637 5.777 ( -4.021 -6.627 6.740) 10.272 9.957 ( 6.275 3.145 1.429) 7.163 10.951 ( -3.011 -3.873 -3.172) 5.842 11.425 ( 10.577 3.008 -2.542) 11.287 13.721 ( -4.501 2.979 -0.323) 5.408 15.029 ( -2.907 -0.215 6.002) 6.673 15.926 ( 7.193 -0.571 -5.382) 9.002 ======================= Grid point 507 (97/192) ======================= q-point: (-0.40 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.637 ( -9.565 1.692 -2.292) 9.980 2.858 ( -12.909 -6.737 -2.629) 14.797 3.325 ( -11.679 0.371 3.002) 12.064 3.796 ( 3.011 5.651 -9.327) 11.313 4.474 ( -4.593 -5.709 -2.306) 7.681 4.687 ( -9.215 1.771 0.308) 9.388 4.911 ( -9.487 -2.788 5.817) 11.472 5.274 ( -4.167 -3.010 2.121) 5.561 5.615 ( -5.679 -6.441 3.700) 9.350 10.159 ( 10.615 5.873 0.880) 12.163 10.934 ( 3.563 0.709 -1.458) 3.915 11.671 ( 12.645 3.187 -6.180) 14.431 13.649 ( -5.706 1.253 -0.587) 5.871 14.984 ( -2.565 0.899 6.336) 6.895 16.020 ( 5.147 -3.012 -2.881) 6.623 ======================= Grid point 508 (98/192) ======================= q-point: (-0.33 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.405 ( -15.703 -2.219 6.139) 17.006 2.525 ( -16.388 -6.975 0.515) 17.818 3.154 ( -8.561 1.792 -4.160) 9.685 3.753 ( -10.302 -4.614 -18.877) 21.995 4.327 ( -4.137 -5.285 3.199) 7.435 4.497 ( -12.802 -1.818 4.254) 13.612 4.748 ( -8.081 3.853 8.783) 12.541 5.188 ( -2.539 -1.616 -1.413) 3.324 5.474 ( -2.979 -3.833 -0.044) 4.855 10.434 ( 12.309 6.671 0.421) 14.007 11.104 ( 11.825 5.622 1.198) 13.148 11.924 ( 12.141 2.332 -10.072) 15.947 13.555 ( -5.373 0.214 -1.179) 5.505 14.951 ( -3.060 2.039 7.344) 8.213 16.042 ( 2.488 -6.129 0.043) 6.615 ======================= Grid point 509 (99/192) ======================= q-point: (-0.27 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.061 ( -17.983 -4.599 12.683) 22.482 2.129 ( -19.992 -6.455 4.333) 21.450 3.045 ( -6.478 2.335 -9.563) 11.784 3.388 ( -20.039 -8.611 -8.312) 23.341 4.078 ( -18.914 -5.084 0.673) 19.597 4.328 ( -1.884 -4.126 1.796) 4.879 4.684 ( -6.135 6.751 6.453) 11.174 5.110 ( -4.994 -1.818 -6.515) 8.408 5.491 ( 6.881 1.725 0.689) 7.127 10.719 ( 11.782 6.117 0.704) 13.294 11.457 ( 18.850 7.688 6.282) 21.305 12.152 ( 10.766 3.086 -15.429) 19.065 13.470 ( -4.066 -0.036 -2.256) 4.650 14.908 ( -4.811 2.608 8.627) 10.216 15.987 ( 0.701 -9.371 3.554) 10.047 ======================= Grid point 510 (100/192) ======================= q-point: (-0.20 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.677 ( -19.402 -6.463 12.678) 24.061 1.712 ( -18.816 -3.479 14.606) 24.073 2.876 ( -19.411 -5.702 2.256) 20.356 3.011 ( -9.883 4.199 -6.226) 12.412 3.650 ( -20.701 -6.676 -3.546) 22.038 4.263 ( -1.698 -2.970 1.016) 3.569 4.629 ( -8.145 5.116 0.622) 9.639 5.011 ( -3.222 -0.485 -13.867) 14.244 5.728 ( 15.449 4.225 6.261) 17.197 10.971 ( 9.687 5.295 1.939) 11.209 11.824 ( 13.351 -1.101 6.848) 15.045 12.440 ( 15.694 12.135 -16.563) 25.844 13.409 ( -2.753 -0.274 -3.751) 4.661 14.819 ( -8.370 2.404 8.107) 11.898 15.906 ( 3.937 -11.576 9.420) 15.435 ======================= Grid point 515 (101/192) ======================= q-point: ( 0.13 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.968 ( 5.961 19.871 12.070) 24.002 2.057 ( 9.734 17.612 6.021) 21.005 3.097 ( 6.698 7.400 -11.699) 15.379 3.300 ( 8.692 13.592 -5.545) 17.061 4.011 ( 11.173 20.964 4.678) 24.212 4.267 ( -0.635 2.341 1.193) 2.703 4.848 ( 11.503 2.865 4.450) 12.662 5.089 ( 2.603 4.667 -8.981) 10.450 5.524 ( -4.299 -9.544 1.338) 10.552 10.812 ( -4.326 -12.221 0.287) 12.967 11.528 ( -9.499 -13.611 6.436) 17.802 12.285 ( 1.422 -18.538 -14.865) 23.804 13.457 ( 0.470 4.224 -4.314) 6.056 15.002 ( 8.661 2.605 8.483) 12.400 15.720 ( -13.762 7.098 5.993) 16.604 ======================= Grid point 516 (102/192) ======================= q-point: ( 0.20 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.285 ( 5.586 20.413 9.459) 23.181 2.388 ( 8.782 14.057 0.333) 16.578 3.286 ( 7.137 4.904 -10.561) 13.657 3.570 ( 6.263 13.092 -8.565) 16.852 4.287 ( 1.731 1.551 -0.714) 2.431 4.454 ( 14.020 17.501 9.386) 24.310 5.091 ( 11.365 3.307 5.090) 12.884 5.175 ( 2.986 1.674 -2.530) 4.257 5.381 ( -3.015 -4.641 -2.330) 6.005 10.570 ( -8.367 -11.912 -0.455) 14.564 11.243 ( -7.655 -10.810 3.347) 13.662 12.094 ( -1.973 -17.872 -10.472) 20.808 13.524 ( 1.183 6.355 -2.893) 7.082 15.173 ( 8.623 0.632 5.865) 10.448 15.563 ( -11.917 6.647 3.261) 14.029 ======================= Grid point 517 (103/192) ======================= q-point: ( 0.27 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.553 ( 2.273 16.500 6.116) 17.744 2.678 ( 7.756 15.024 -3.714) 17.311 3.440 ( 5.658 2.097 -5.149) 7.932 3.790 ( 2.993 12.787 -5.349) 14.180 4.351 ( 3.435 2.349 -2.015) 4.624 4.849 ( 12.642 11.278 7.675) 18.599 5.160 ( -2.236 -1.508 -0.767) 2.804 5.291 ( 1.760 1.308 -4.100) 4.650 5.398 ( 11.138 -0.300 6.880) 13.095 10.288 ( -9.756 -10.340 0.014) 14.216 11.049 ( -3.606 -6.858 0.583) 7.771 11.845 ( -6.119 -16.207 -5.452) 18.162 13.631 ( 2.246 7.951 -1.480) 8.394 15.325 ( 7.700 0.575 3.137) 8.334 15.427 ( -9.120 3.479 0.536) 9.776 ======================= Grid point 518 (104/192) ======================= q-point: ( 0.33 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.714 ( 0.055 11.810 1.081) 11.859 2.972 ( 5.668 17.689 -4.330) 19.073 3.518 ( 2.675 -1.643 0.942) 3.277 3.922 ( -2.386 10.965 -0.747) 11.247 4.456 ( 4.047 4.414 -4.140) 7.280 5.079 ( -1.743 -1.611 -1.931) 3.060 5.125 ( 5.727 4.889 5.816) 9.515 5.305 ( 0.809 -0.472 -3.882) 3.993 5.610 ( 11.415 -1.680 8.080) 14.086 10.035 ( -7.537 -7.537 0.886) 10.695 10.975 ( 1.013 -3.309 -1.372) 3.722 11.556 ( -8.393 -13.699 -0.764) 16.084 13.753 ( 1.394 8.684 -0.798) 8.832 15.294 ( -8.164 2.160 4.400) 9.522 15.478 ( 8.858 -0.870 -4.619) 10.027 ======================= Grid point 519 (105/192) ======================= q-point: ( 0.40 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.812 ( -1.421 9.650 -2.002) 9.957 3.219 ( 1.125 15.554 -6.313) 16.824 3.515 ( 1.245 -3.108 6.181) 7.029 3.926 ( -8.161 8.389 2.016) 11.876 4.569 ( 1.974 6.030 -4.454) 7.752 5.002 ( -3.851 -1.487 -4.273) 5.941 5.193 ( 0.034 -2.268 2.045) 3.054 5.344 ( 2.963 0.466 1.836) 3.516 5.738 ( 6.524 -5.307 6.848) 10.846 9.884 ( -2.348 -3.700 1.492) 4.629 10.998 ( 3.290 -2.074 -3.704) 5.371 11.297 ( -5.623 -8.973 3.199) 11.062 13.843 ( -1.527 8.219 -0.673) 8.386 15.178 ( -6.093 0.440 3.989) 7.296 15.629 ( 8.982 -1.211 -5.846) 10.785 ======================= Grid point 520 (106/192) ======================= q-point: (-0.53 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.861 ( -3.583 8.083 -4.169) 9.776 3.233 ( -8.263 0.626 -3.218) 8.890 3.586 ( 3.838 4.704 6.597) 8.965 3.826 ( -11.218 9.133 0.219) 14.468 4.624 ( -2.541 3.902 -3.737) 5.971 4.913 ( -4.222 -1.199 -5.237) 6.833 5.134 ( -2.923 -3.128 1.960) 4.709 5.369 ( -0.102 -1.378 3.652) 3.905 5.731 ( 0.692 -8.205 5.800) 10.071 9.883 ( 4.072 0.373 1.551) 4.373 10.958 ( -2.882 -5.268 -2.627) 6.554 11.274 ( 7.688 -0.067 1.690) 7.872 13.858 ( -5.137 6.210 -0.756) 8.095 15.092 ( -4.022 0.734 3.843) 5.611 15.766 ( 8.466 -2.748 -5.293) 10.356 ======================= Grid point 521 (107/192) ======================= q-point: (-0.47 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.838 ( -7.620 5.986 -4.477) 10.674 3.022 ( -12.239 -4.090 0.641) 12.921 3.541 ( -10.114 -0.205 6.260) 11.896 3.852 ( -0.640 12.609 -7.056) 14.464 4.529 ( -7.292 -4.718 -4.071) 9.592 4.845 ( -5.140 3.608 -1.609) 6.483 5.032 ( -5.874 -0.960 3.704) 7.010 5.313 ( -3.503 -2.648 3.629) 5.697 5.616 ( -2.957 -8.542 3.786) 9.800 10.028 ( 9.522 3.388 1.034) 10.159 10.890 ( 0.749 -1.745 -0.921) 2.110 11.471 ( 12.137 1.632 -2.029) 12.413 13.792 ( -7.443 3.258 -0.953) 8.180 15.050 ( -2.765 2.560 3.775) 5.334 15.865 ( 6.989 -5.416 -3.235) 9.415 ======================= Grid point 522 (108/192) ======================= q-point: (-0.40 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.688 ( -14.893 2.628 1.430) 15.190 2.733 ( -14.183 -5.125 1.239) 15.131 3.353 ( -10.433 1.688 -0.480) 10.580 3.890 ( -7.302 2.346 -15.699) 17.472 4.342 ( -4.718 -5.102 0.852) 7.001 4.736 ( -12.251 1.509 4.479) 13.131 4.938 ( -6.567 6.254 6.470) 11.140 5.217 ( -3.285 -2.301 1.228) 4.195 5.479 ( -3.099 -6.343 -0.100) 7.061 10.270 ( 12.521 4.318 0.122) 13.246 10.970 ( 7.847 2.637 0.501) 8.293 11.717 ( 13.014 1.807 -5.630) 14.294 13.675 ( -7.473 0.780 -1.520) 7.666 15.039 ( -2.826 4.558 4.488) 6.993 15.896 ( 4.644 -8.841 -0.564) 10.003 ======================= Grid point 523 (109/192) ======================= q-point: (-0.33 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.366 ( -19.596 -2.366 10.293) 22.261 2.417 ( -17.298 -3.326 0.577) 17.624 3.215 ( -8.347 3.448 -7.761) 11.908 3.635 ( -16.193 -5.365 -14.494) 22.385 4.277 ( -2.198 -0.219 -0.083) 2.210 4.444 ( -18.581 -1.983 8.104) 20.368 4.898 ( -7.842 9.349 8.030) 14.608 5.166 ( -2.150 -0.455 -2.904) 3.642 5.409 ( 1.906 -2.309 -2.302) 3.777 10.546 ( 13.357 3.605 -0.443) 13.842 11.215 ( 14.833 4.123 3.718) 15.838 11.972 ( 12.859 3.652 -10.408) 16.941 13.555 ( -5.844 -0.624 -2.673) 6.456 15.033 ( -4.100 5.798 6.368) 9.538 15.845 ( 1.990 -12.474 2.233) 12.828 ======================= Grid point 531 (110/192) ======================= q-point: ( 0.20 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.647 ( 3.765 13.536 3.282) 14.429 2.713 ( 8.940 17.270 2.977) 19.673 3.384 ( 4.885 5.158 -4.554) 8.438 3.870 ( 4.576 14.839 -12.962) 20.227 4.310 ( 2.273 1.045 0.271) 2.516 4.768 ( 9.877 12.270 6.862) 17.181 5.127 ( 10.351 -2.254 7.452) 12.952 5.186 ( 1.608 3.109 0.923) 3.619 5.368 ( -3.111 2.541 -4.249) 5.847 10.320 ( -6.614 -12.143 -0.420) 13.834 11.025 ( -2.950 -9.439 1.665) 10.029 11.769 ( -4.005 -14.044 -5.210) 15.505 13.669 ( 2.891 7.704 -2.003) 8.469 15.167 ( 8.122 -1.000 1.989) 8.421 15.672 ( -12.117 3.637 1.940) 12.799 ======================= Grid point 532 (111/192) ======================= q-point: ( 0.27 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.814 ( 1.459 10.609 0.452) 10.718 3.049 ( 8.315 17.288 3.576) 19.514 3.480 ( 1.187 2.598 -0.514) 2.902 4.079 ( 0.543 14.820 -8.035) 16.867 4.396 ( 5.934 1.914 -2.489) 6.713 5.013 ( 6.991 3.953 3.715) 8.849 5.141 ( -0.646 -0.025 2.592) 2.671 5.315 ( -0.864 1.612 -1.838) 2.593 5.392 ( 9.199 -0.393 4.538) 10.264 10.079 ( -7.099 -9.699 0.426) 12.027 10.924 ( -0.061 -4.857 0.647) 4.901 11.538 ( -5.829 -13.501 -0.500) 14.714 13.811 ( 2.837 9.366 -1.309) 9.873 15.300 ( 8.414 -2.309 -3.304) 9.330 15.496 ( -10.710 2.535 3.051) 11.421 ======================= Grid point 533 (112/192) ======================= q-point: ( 0.33 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.926 ( -0.310 9.402 -0.269) 9.411 3.354 ( 6.821 15.109 4.232) 17.109 3.477 ( -2.980 0.047 1.896) 3.532 4.167 ( -6.458 12.785 -3.563) 14.760 4.556 ( 6.969 5.175 -4.913) 9.974 5.043 ( -2.525 -2.358 -2.686) 4.376 5.165 ( 1.091 -0.647 3.273) 3.510 5.312 ( 0.800 1.331 0.463) 1.620 5.541 ( 8.794 -4.818 5.347) 11.364 9.892 ( -4.076 -6.176 1.207) 7.498 10.919 ( 2.980 -1.868 0.164) 3.521 11.299 ( -6.018 -11.032 3.081) 12.939 13.946 ( 0.697 9.523 -1.117) 9.613 15.310 ( -7.137 -0.473 -0.649) 7.182 15.457 ( 7.172 -1.171 -2.026) 7.544 ======================= Grid point 534 (113/192) ======================= q-point: ( 0.40 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.997 ( -2.156 8.362 -1.470) 8.759 3.378 ( -6.283 -2.680 3.359) 7.612 3.587 ( 3.265 10.871 5.997) 12.838 4.135 ( -10.597 12.275 -3.717) 16.637 4.703 ( 0.765 6.367 -3.797) 7.453 4.944 ( -2.765 -4.723 -6.323) 8.362 5.144 ( -1.325 -1.529 2.661) 3.343 5.348 ( 1.351 -0.078 3.512) 3.764 5.593 ( 4.625 -8.292 4.231) 10.394 9.822 ( 1.444 -2.340 1.522) 3.143 10.943 ( -0.186 -2.966 -0.475) 3.009 11.159 ( 2.336 -4.369 4.725) 6.846 14.012 ( -3.556 7.542 -1.225) 8.427 15.190 ( -5.785 1.112 1.110) 5.994 15.579 ( 8.457 -3.623 -4.268) 10.142 ======================= Grid point 536 (114/192) ======================= q-point: (-0.53 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.008 ( -5.128 5.011 -3.935) 8.179 3.209 ( -10.204 -0.693 5.033) 11.399 3.650 ( -3.602 0.485 8.145) 8.919 4.095 ( -8.642 15.241 -7.418) 19.026 4.623 ( -8.697 -5.482 -5.180) 11.512 4.932 ( 0.280 3.888 -2.887) 4.850 5.101 ( -2.546 0.261 2.938) 3.897 5.342 ( -1.608 -0.770 4.193) 4.557 5.544 ( 0.538 -9.276 2.852) 9.720 9.894 ( 7.399 0.526 1.282) 7.527 10.875 ( -1.524 -2.348 0.683) 2.881 11.278 ( 10.592 0.372 2.091) 10.803 13.968 ( -7.727 3.787 -1.240) 8.694 15.136 ( -3.208 3.807 0.745) 5.034 15.672 ( 7.455 -6.275 -2.960) 10.184 ======================= Grid point 537 (115/192) ======================= q-point: (-0.47 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.888 ( -9.581 -2.569 -3.496) 10.517 3.008 ( -14.859 3.685 5.978) 16.435 3.518 ( -7.715 -2.145 3.307) 8.664 4.090 ( -9.180 8.143 -12.277) 17.358 4.393 ( -7.061 -6.045 -1.554) 9.424 4.935 ( -6.318 3.912 2.331) 7.788 5.080 ( -2.046 5.249 3.694) 6.737 5.276 ( -5.021 -0.194 4.321) 6.627 5.446 ( -1.125 -7.381 -0.369) 7.475 10.080 ( 11.713 1.320 0.506) 11.798 10.885 ( 3.678 1.110 0.686) 3.903 11.502 ( 12.963 1.580 -0.918) 13.091 13.833 ( -9.212 0.428 -1.391) 9.326 15.142 ( -2.390 6.377 0.537) 6.831 15.708 ( 5.511 -9.419 -0.437) 10.922 ======================= Grid point 548 (116/192) ======================= q-point: ( 0.27 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.015 ( 1.227 8.601 -1.297) 8.784 3.273 ( 8.884 3.946 5.464) 11.152 3.600 ( -1.063 8.723 6.456) 10.905 4.360 ( 9.541 8.580 -11.028) 16.919 4.456 ( -0.337 7.495 -2.503) 7.909 5.022 ( 2.130 -2.802 -0.380) 3.540 5.135 ( 2.181 -0.513 2.992) 3.738 5.363 ( 0.615 1.537 3.588) 3.952 5.386 ( -0.903 0.760 1.186) 1.673 9.899 ( -4.433 -7.424 1.076) 8.714 10.866 ( 1.235 -0.524 1.730) 2.189 11.288 ( -5.502 -10.710 2.857) 12.375 14.000 ( 3.915 8.285 -1.360) 9.264 15.251 ( 6.917 -1.971 -2.855) 7.738 15.519 ( -9.504 -0.378 0.088) 9.511 ======================= Grid point 549 (117/192) ======================= q-point: ( 0.33 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.109 ( -0.562 8.228 0.246) 8.251 3.361 ( 1.816 -4.610 3.870) 6.287 3.694 ( -0.176 10.138 10.143) 14.342 4.447 ( -8.699 14.096 -6.624) 17.840 4.660 ( 11.454 4.623 -6.113) 13.781 4.944 ( -4.367 -7.828 -4.571) 10.062 5.151 ( -0.034 -0.090 3.050) 3.051 5.340 ( -0.729 1.054 2.651) 2.945 5.430 ( 4.436 -5.225 3.341) 7.625 9.788 ( -1.164 -3.672 1.412) 4.102 10.910 ( 2.436 1.226 2.629) 3.788 11.104 ( -3.152 -7.836 4.908) 9.769 14.120 ( 0.237 6.630 -1.605) 6.826 15.299 ( -2.992 0.178 -2.210) 3.724 15.420 ( 2.917 -2.676 -1.747) 4.327 ======================= Grid point 550 (118/192) ======================= q-point: (-0.60 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.138 ( -4.631 3.761 -0.767) 6.015 3.312 ( -1.667 -1.432 4.656) 5.149 3.733 ( -4.068 2.289 11.080) 12.023 4.421 ( -9.967 14.230 -7.438) 18.899 4.709 ( -8.808 -9.225 -6.470) 14.302 4.899 ( 7.698 3.306 -4.195) 9.369 5.140 ( -1.242 0.682 3.121) 3.427 5.353 ( 0.526 1.134 3.753) 3.956 5.426 ( 2.272 -6.892 2.249) 7.598 9.789 ( 3.849 -0.873 1.421) 4.195 10.899 ( -3.163 -0.820 2.874) 4.352 11.105 ( 8.090 -1.208 4.584) 9.376 14.125 ( -5.333 2.811 -1.635) 6.246 15.240 ( -3.814 3.935 -1.452) 5.669 15.483 ( 6.565 -5.436 -2.418) 8.860 ======================= Grid point 564 (119/192) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 309 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.255 ( -2.449 -4.899 2.085) 5.860 3.255 ( 2.449 4.899 2.085) 5.860 3.795 ( -0.000 -0.000 13.282) 13.282 4.715 ( -3.647 -7.294 -5.851) 10.036 4.715 ( 3.647 7.294 -5.851) 10.036 4.745 ( -0.000 0.000 -8.065) 8.065 5.154 ( -0.000 -0.000 3.221) 3.221 5.358 ( -0.550 -1.100 2.955) 3.201 5.358 ( 0.550 1.100 2.955) 3.201 9.749 ( -0.000 -0.000 1.447) 1.447 10.973 ( -2.195 -4.390 4.620) 6.741 10.973 ( 2.195 4.390 4.620) 6.741 14.192 ( -0.000 -0.000 -1.896) 1.896 15.344 ( -2.047 -4.093 -2.149) 5.056 15.344 ( 2.047 4.093 -2.149) 5.056 ======================= Grid point 723 (120/192) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.571 ( 0.000 0.000 21.763) 21.763 1.571 ( 0.000 -0.000 21.763) 21.763 2.617 ( 0.000 0.000 38.855) 38.855 2.627 ( 0.000 0.000 -14.761) 14.761 2.627 ( 0.000 -0.000 -14.761) 14.761 4.218 ( 0.000 0.000 1.273) 1.273 4.218 ( 0.000 -0.000 1.273) 1.273 4.474 ( 0.000 0.000 -30.585) 30.585 7.068 ( -0.000 -0.000 4.500) 4.500 11.393 ( 0.000 0.000 4.106) 4.106 11.393 ( 0.000 -0.000 4.106) 4.106 13.238 ( 0.000 0.000 -3.147) 3.147 13.238 ( 0.000 -0.000 -3.147) 3.147 14.340 ( 0.000 0.000 -0.017) 0.017 16.718 ( 0.000 0.000 0.557) 0.557 ======================= Grid point 724 (121/192) ======================= q-point: ( 0.07 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.584 ( 2.945 1.700 21.279) 21.549 1.669 ( 6.088 3.515 23.159) 24.202 2.504 ( -0.591 -0.341 -1.785) 1.911 2.706 ( 4.759 2.747 -14.872) 15.855 2.926 ( 17.382 10.036 19.451) 27.950 4.217 ( 0.249 0.144 1.631) 1.656 4.326 ( 8.425 4.864 0.185) 9.730 4.502 ( 2.415 1.394 -28.151) 28.289 6.734 ( -23.447 -13.537 6.366) 27.812 11.370 ( -3.314 -1.913 2.499) 4.570 11.575 ( 11.954 6.902 2.248) 13.986 13.144 ( -8.492 -4.903 -5.707) 11.346 13.219 ( -0.234 -0.135 -1.823) 1.843 14.473 ( 10.545 6.088 0.165) 12.178 16.476 ( -18.039 -10.415 5.280) 21.489 ======================= Grid point 725 (122/192) ======================= q-point: ( 0.13 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( 6.664 3.847 18.431) 19.972 1.862 ( 9.964 5.753 23.607) 26.262 2.569 ( 5.562 3.211 -13.290) 14.761 2.852 ( 7.468 4.311 -14.066) 16.499 3.413 ( 22.709 13.111 18.466) 32.071 4.230 ( 0.820 0.474 1.963) 2.179 4.579 ( 9.331 5.387 -10.754) 15.224 4.607 ( 9.154 5.285 -12.694) 16.519 6.163 ( -21.999 -12.701 5.090) 25.907 11.233 ( -8.073 -4.661 0.633) 9.344 11.758 ( 1.437 0.830 2.864) 3.310 12.858 ( -14.627 -8.445 -12.687) 21.125 13.233 ( 1.477 0.853 -0.379) 1.747 14.783 ( 13.834 7.987 0.034) 15.974 16.018 ( -17.595 -10.158 12.714) 23.967 ======================= Grid point 726 (123/192) ======================= q-point: ( 0.20 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.884 ( 8.242 4.758 13.940) 16.879 2.118 ( 10.783 6.226 17.680) 21.625 2.758 ( 10.289 5.940 -16.260) 20.138 3.058 ( 9.669 5.582 -12.288) 16.602 3.969 ( 23.265 13.432 14.812) 30.677 4.255 ( 1.294 0.747 2.222) 2.677 4.755 ( 8.087 4.669 -16.302) 18.787 4.910 ( 12.670 7.315 -1.307) 14.688 5.734 ( -13.771 -7.951 1.666) 15.989 10.993 ( -11.897 -6.869 -0.596) 13.751 11.637 ( -10.496 -6.060 4.214) 12.832 12.503 ( -14.206 -8.202 -17.624) 24.076 13.292 ( 3.437 1.984 0.541) 4.006 15.065 ( 8.991 5.191 -2.026) 10.578 15.706 ( -8.515 -4.916 17.092) 19.718 ======================= Grid point 727 (124/192) ======================= q-point: ( 0.27 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.079 ( 7.963 4.597 8.812) 12.735 2.347 ( 8.280 4.780 7.911) 12.409 3.052 ( 13.794 7.964 -10.235) 18.933 3.304 ( 10.689 6.171 -9.551) 15.606 4.289 ( 1.467 0.847 2.190) 2.769 4.494 ( 20.361 11.755 10.481) 25.741 4.957 ( 8.359 4.826 -11.950) 15.362 5.131 ( 3.536 2.041 -3.553) 5.412 5.544 ( -0.364 -0.210 2.797) 2.828 10.683 ( -13.649 -7.880 -0.854) 15.783 11.340 ( -12.736 -7.353 0.675) 14.722 12.191 ( -12.306 -7.105 -14.970) 20.640 13.392 ( 4.778 2.759 0.799) 5.575 15.205 ( 3.218 1.858 -4.808) 6.076 15.586 ( -2.359 -1.362 18.152) 18.355 ======================= Grid point 728 (125/192) ======================= q-point: ( 0.33 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.254 ( 6.605 3.814 3.867) 8.551 2.523 ( 6.848 3.954 1.285) 8.012 3.374 ( 12.367 7.140 -3.283) 14.653 3.551 ( 9.717 5.610 -5.850) 12.653 4.322 ( 1.310 0.756 1.431) 2.082 4.918 ( 14.611 8.436 5.906) 17.875 5.077 ( -3.251 -1.877 -9.217) 9.953 5.145 ( 5.523 3.189 -4.409) 7.753 5.690 ( 9.417 5.437 5.356) 12.121 10.364 ( -12.736 -7.353 -0.399) 14.711 11.085 ( -8.123 -4.690 -2.589) 9.731 11.906 ( -11.744 -6.780 -10.117) 16.919 13.510 ( 4.935 2.849 0.669) 5.737 15.247 ( 0.803 0.464 -4.327) 4.425 15.558 ( -0.465 -0.269 13.971) 13.981 ======================= Grid point 729 (126/192) ======================= q-point: ( 0.40 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.390 ( 4.788 2.764 -0.376) 5.541 2.681 ( 6.365 3.675 -2.640) 7.809 3.609 ( 7.020 4.053 1.757) 8.294 3.744 ( 5.952 3.436 -0.934) 6.936 4.353 ( 1.366 0.789 -0.680) 1.718 4.964 ( -3.787 -2.186 -7.114) 8.350 5.195 ( 5.917 3.416 -0.247) 6.836 5.280 ( 6.427 3.711 1.076) 7.499 5.903 ( 7.613 4.395 5.253) 10.240 10.098 ( -9.167 -5.292 0.324) 10.590 10.960 ( -2.603 -1.503 -4.222) 5.183 11.636 ( -10.697 -6.176 -5.000) 13.326 13.616 ( 3.776 2.180 0.415) 4.380 15.252 ( -0.455 -0.263 -0.476) 0.709 15.564 ( 1.307 0.754 5.611) 5.811 ======================= Grid point 730 (127/192) ======================= q-point: ( 0.47 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.481 ( 2.804 1.619 -3.630) 4.864 2.818 ( 4.812 2.778 -6.733) 8.730 3.708 ( 1.652 0.954 5.414) 5.741 3.812 ( -0.483 -0.279 4.426) 4.461 4.393 ( 2.013 1.162 -3.561) 4.253 4.884 ( -3.081 -1.779 -5.360) 6.434 5.245 ( -0.415 -0.240 -0.603) 0.770 5.418 ( 3.825 2.208 2.881) 5.273 6.026 ( 2.340 1.351 5.099) 5.771 9.944 ( -3.547 -2.048 0.951) 4.204 10.940 ( 0.202 0.116 -5.647) 5.652 11.419 ( -6.686 -3.860 0.290) 7.726 13.681 ( 1.597 0.922 0.136) 1.849 15.223 ( -1.936 -1.118 3.795) 4.404 15.630 ( 4.233 2.444 -2.859) 5.662 ======================= Grid point 731 (128/192) ======================= q-point: (-0.47 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.523 ( 0.740 0.427 -5.705) 5.769 2.886 ( 0.436 0.252 -10.333) 10.346 3.714 ( -0.675 -0.390 6.172) 6.221 3.724 ( -6.666 -3.848 7.641) 10.845 4.439 ( 1.573 0.908 -4.693) 5.032 4.807 ( -3.547 -2.048 -2.414) 4.754 5.195 ( -3.721 -2.149 1.644) 4.601 5.447 ( -1.306 -0.754 1.727) 2.293 6.007 ( -3.867 -2.233 5.730) 7.264 9.936 ( 2.846 1.643 1.295) 3.532 10.924 ( -1.822 -1.052 -4.639) 5.094 11.367 ( 2.748 1.587 1.903) 3.700 13.689 ( -0.938 -0.542 -0.187) 1.099 15.168 ( -2.403 -1.387 5.468) 6.132 15.755 ( 5.919 3.418 -7.301) 10.001 ======================= Grid point 732 (129/192) ======================= q-point: (-0.40 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.515 ( -1.489 -0.860 -6.293) 6.523 2.827 ( -5.330 -3.078 -9.153) 11.030 3.513 ( -10.616 -6.129 8.564) 14.954 3.674 ( -3.314 -1.913 -0.714) 3.893 4.458 ( -0.108 -0.062 -4.186) 4.188 4.722 ( -3.180 -1.836 3.067) 4.784 5.069 ( -6.763 -3.905 3.467) 8.544 5.364 ( -5.398 -3.117 0.042) 6.234 5.855 ( -8.451 -4.879 6.488) 11.718 10.072 ( 8.356 4.824 1.408) 9.751 10.897 ( 0.774 0.447 -1.156) 1.461 11.513 ( 8.396 4.848 -0.591) 9.713 13.640 ( -3.018 -1.742 -0.602) 3.536 15.115 ( -1.975 -1.140 5.872) 6.299 15.895 ( 5.419 3.128 -8.567) 10.609 ======================= Grid point 733 (130/192) ======================= q-point: (-0.33 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.449 ( -4.213 -2.432 -4.432) 6.581 2.648 ( -9.304 -5.372 -2.981) 11.149 3.240 ( -11.760 -6.790 7.160) 15.351 3.520 ( -9.811 -5.664 -12.200) 16.649 4.435 ( -1.711 -0.988 -3.114) 3.688 4.644 ( -5.263 -3.039 10.249) 11.915 4.893 ( -6.753 -3.899 4.657) 9.082 5.212 ( -6.644 -3.836 -2.560) 8.087 5.637 ( -8.978 -5.183 5.644) 11.803 10.316 ( 11.727 6.771 1.585) 13.634 11.004 ( 8.761 5.058 0.905) 10.157 11.727 ( 8.957 5.171 -2.355) 10.607 13.554 ( -4.036 -2.330 -1.170) 4.805 15.075 ( -1.515 -0.874 6.049) 6.296 16.000 ( 3.238 1.869 -7.943) 8.779 ======================= Grid point 734 (131/192) ======================= q-point: (-0.27 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.309 ( -7.568 -4.369 1.484) 8.864 2.392 ( -12.153 -7.017 5.936) 15.237 2.978 ( -9.795 -5.655 1.947) 11.477 3.234 ( -13.255 -7.653 -19.337) 24.662 4.383 ( -2.533 -1.462 -1.911) 3.494 4.384 ( -15.897 -9.178 12.316) 22.105 4.767 ( -5.575 -3.219 4.562) 7.890 5.070 ( -6.126 -3.537 -3.872) 8.064 5.502 ( 0.047 0.027 3.116) 3.116 10.611 ( 12.611 7.281 2.158) 14.721 11.331 ( 18.777 10.841 2.324) 21.806 11.915 ( 6.335 3.657 -3.309) 8.028 13.458 ( -3.894 -2.248 -1.932) 4.894 15.035 ( -2.173 -1.255 6.039) 6.540 16.047 ( 0.945 0.545 -5.930) 6.030 ======================= Grid point 735 (132/192) ======================= q-point: (-0.20 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.078 ( -13.737 -7.931 15.003) 21.833 2.097 ( -9.821 -5.670 9.779) 14.975 2.785 ( -6.429 -3.712 -5.481) 9.228 2.931 ( -11.647 -6.724 -18.484) 22.859 3.939 ( -20.727 -11.967 13.276) 27.369 4.321 ( -2.484 -1.434 -0.779) 2.972 4.613 ( -6.659 -3.844 -1.853) 7.909 4.869 ( -10.293 -5.943 -5.705) 13.183 5.685 ( 14.262 8.234 3.580) 16.853 10.900 ( 11.403 6.584 3.178) 13.546 11.883 ( 26.820 15.484 3.993) 31.225 12.007 ( 0.946 0.546 -4.818) 4.941 13.374 ( -3.033 -1.751 -2.822) 4.498 14.949 ( -5.605 -3.236 5.007) 8.182 16.070 ( 1.902 1.098 -2.125) 3.056 ======================= Grid point 736 (133/192) ======================= q-point: (-0.13 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.774 ( -10.908 -6.298 21.478) 24.899 1.864 ( -9.260 -5.346 16.140) 19.360 2.667 ( -3.551 -2.050 -10.836) 11.586 2.692 ( -8.236 -4.755 -9.432) 13.394 3.429 ( -21.430 -12.373 14.025) 28.444 4.269 ( -1.852 -1.069 0.147) 2.143 4.462 ( -6.463 -3.731 -3.830) 8.388 4.630 ( -8.471 -4.891 -14.977) 17.888 6.138 ( 23.182 13.384 6.234) 27.484 11.143 ( 8.792 5.076 4.248) 11.005 11.930 ( -7.779 -4.491 -2.935) 9.450 12.544 ( 26.571 15.341 0.932) 30.696 13.313 ( -2.125 -1.227 -3.567) 4.330 14.748 ( -11.149 -6.437 2.268) 13.072 16.194 ( 9.480 5.473 2.990) 11.348 ======================= Grid point 737 (134/192) ======================= q-point: (-0.07 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.592 ( -4.126 -2.382 23.363) 23.844 1.674 ( -6.416 -3.704 19.971) 21.301 2.560 ( -2.131 -1.230 3.882) 4.596 2.615 ( -0.874 -0.505 -13.609) 13.646 2.954 ( -17.653 -10.192 13.305) 24.342 4.234 ( -1.054 -0.608 0.814) 1.464 4.298 ( -6.300 -3.637 0.757) 7.314 4.503 ( -2.669 -1.541 -27.460) 27.633 6.730 ( 23.937 13.820 6.565) 28.409 11.312 ( 5.347 3.087 4.715) 7.769 11.640 ( -15.074 -8.703 -0.138) 17.406 13.054 ( 14.860 8.579 -1.750) 17.248 13.270 ( -1.570 -0.906 -3.767) 4.180 14.472 ( -10.181 -5.878 0.280) 11.759 16.506 ( 14.531 8.389 3.552) 17.151 ======================= Grid point 739 (135/192) ======================= q-point: ( 0.07 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.688 ( 2.795 8.817 20.531) 22.518 1.806 ( 5.040 9.280 21.156) 23.646 2.563 ( -0.108 5.535 -9.708) 11.175 2.753 ( 8.037 3.553 -11.590) 14.544 3.283 ( 11.491 21.761 16.337) 29.538 4.236 ( -0.602 1.481 0.887) 1.828 4.473 ( 9.170 8.298 -0.893) 12.399 4.568 ( 2.301 5.817 -22.071) 22.940 6.300 ( -13.354 -24.644 6.312) 28.732 11.236 ( -1.209 -9.104 2.906) 9.633 11.809 ( -0.268 10.803 -0.086) 10.807 12.811 ( -2.902 -24.573 -4.147) 25.089 13.275 ( -1.447 3.080 -3.399) 4.810 14.688 ( 8.489 12.916 0.965) 15.486 16.199 ( -13.670 -13.018 7.274) 20.230 ======================= Grid point 740 (136/192) ======================= q-point: ( 0.13 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.861 ( 4.528 11.494 15.042) 19.465 2.035 ( 8.287 10.686 20.194) 24.304 2.678 ( 5.585 6.976 -16.021) 18.345 2.953 ( 8.941 5.956 -12.506) 16.487 3.768 ( 17.588 19.891 15.469) 30.729 4.250 ( 0.447 1.506 1.363) 2.080 4.699 ( 5.560 6.663 -16.948) 19.040 4.764 ( 11.782 8.968 -0.622) 14.820 5.850 ( -12.260 -16.023 3.065) 20.407 11.065 ( -6.338 -10.780 0.421) 12.512 11.782 ( -9.447 -0.409 4.402) 10.431 12.487 ( -3.470 -24.074 -12.387) 27.295 13.298 ( 0.094 4.188 -1.957) 4.624 14.975 ( 9.325 9.157 0.757) 13.092 15.855 ( -13.005 -4.729 11.386) 17.920 ======================= Grid point 741 (137/192) ======================= q-point: ( 0.20 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.073 ( 4.501 13.297 9.768) 17.102 2.283 ( 6.880 9.559 13.032) 17.565 2.906 ( 11.116 8.193 -13.741) 19.481 3.194 ( 9.933 7.857 -10.886) 16.700 4.253 ( 8.776 6.024 5.691) 12.070 4.312 ( 10.772 12.009 8.247) 18.118 4.883 ( 6.645 7.285 -12.448) 15.880 5.050 ( 9.789 6.109 -0.956) 11.578 5.553 ( -5.651 -8.957 1.066) 10.644 10.800 ( -10.106 -11.183 -0.881) 15.098 11.505 ( -14.285 -7.600 3.576) 16.571 12.217 ( -3.861 -16.773 -14.559) 22.543 13.368 ( 2.383 4.861 -0.436) 5.432 15.175 ( 4.781 4.730 -1.940) 6.999 15.652 ( -7.022 -0.616 14.410) 16.041 ======================= Grid point 742 (138/192) ======================= q-point: ( 0.27 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.285 ( 2.504 15.112 5.299) 16.209 2.471 ( 4.945 7.149 4.673) 9.869 3.217 ( 13.238 7.679 -6.328) 16.560 3.458 ( 9.451 8.932 -8.013) 15.275 4.311 ( 1.430 1.343 1.668) 2.575 4.751 ( 15.618 12.531 8.223) 21.646 5.066 ( 5.804 5.384 -9.642) 12.476 5.139 ( -2.970 -0.758 -4.392) 5.356 5.543 ( 9.616 -0.174 4.607) 10.664 10.493 ( -11.413 -10.102 -0.804) 15.263 11.195 ( -10.721 -6.997 -0.525) 12.813 11.977 ( -6.626 -12.242 -11.091) 17.799 13.477 ( 3.655 5.466 0.312) 6.583 15.254 ( 0.637 2.351 -4.888) 5.461 15.569 ( -2.267 -0.566 15.021) 15.201 ======================= Grid point 743 (139/192) ======================= q-point: ( 0.33 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.460 ( -1.061 15.711 2.320) 15.916 2.628 ( 5.368 6.291 -1.056) 8.337 3.495 ( 10.136 4.358 -0.224) 11.035 3.696 ( 6.568 8.469 -4.065) 11.462 4.350 ( 1.070 2.064 0.511) 2.381 5.026 ( -5.010 -0.749 -6.643) 8.354 5.096 ( 10.245 6.326 3.302) 12.485 5.210 ( 5.112 2.879 -3.045) 6.610 5.757 ( 11.538 0.921 5.156) 12.671 10.204 ( -9.986 -7.815 0.006) 12.680 11.001 ( -4.848 -3.575 -2.947) 6.706 11.727 ( -8.352 -9.801 -6.705) 14.518 13.599 ( 3.079 5.827 0.440) 6.605 15.267 ( -0.847 1.082 -3.783) 4.025 15.544 ( 0.405 -1.126 10.144) 10.215 ======================= Grid point 744 (140/192) ======================= q-point: ( 0.40 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.568 ( -3.336 13.154 0.100) 13.571 2.791 ( 4.231 7.747 -5.802) 10.563 3.653 ( 4.946 0.289 4.118) 6.443 3.842 ( 0.796 5.900 1.108) 6.056 4.395 ( 0.903 3.510 -1.949) 4.115 4.931 ( -4.005 -1.187 -6.166) 7.447 5.230 ( 1.882 0.094 -1.373) 2.331 5.354 ( 6.161 3.093 3.107) 7.561 5.932 ( 7.795 -1.631 4.755) 9.275 9.995 ( -5.819 -4.582 0.790) 7.448 10.937 ( -0.376 -0.709 -4.374) 4.447 11.491 ( -7.482 -7.423 -1.736) 10.682 13.695 ( 0.896 5.529 0.263) 5.607 15.246 ( -1.892 -0.506 0.973) 2.187 15.570 ( 3.603 -0.256 1.285) 3.833 ======================= Grid point 745 (141/192) ======================= q-point: ( 0.47 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.618 ( -4.540 10.266 -2.061) 11.413 2.913 ( 0.225 6.849 -9.964) 12.093 3.698 ( 1.459 -1.333 6.440) 6.737 3.834 ( -6.189 2.151 5.595) 8.616 4.450 ( 0.328 4.291 -4.061) 5.917 4.853 ( -3.485 -1.342 -4.189) 5.612 5.219 ( -1.486 -2.097 0.653) 2.651 5.441 ( 1.543 0.087 2.388) 2.844 5.986 ( 1.961 -5.104 4.907) 7.347 9.915 ( 0.116 -0.722 1.236) 1.436 10.934 ( -0.441 -0.827 -5.125) 5.210 11.348 ( -1.176 -2.671 2.205) 3.658 13.737 ( -2.028 4.368 -0.066) 4.816 15.195 ( -2.379 -1.562 4.272) 5.133 15.665 ( 6.391 0.767 -5.233) 8.296 ======================= Grid point 747 (142/192) ======================= q-point: (-0.47 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.618 ( -5.776 7.573 -3.794) 10.252 2.917 ( -5.490 2.661 -10.386) 12.045 3.676 ( -10.571 -0.412 7.168) 12.779 3.701 ( -1.537 -0.810 3.402) 3.820 4.476 ( -1.464 1.820 -4.336) 4.925 4.780 ( -3.538 0.099 -0.206) 3.545 5.138 ( -4.632 -2.978 2.604) 6.092 5.412 ( -3.177 -2.457 1.026) 4.146 5.900 ( -3.775 -7.895 5.693) 10.440 9.984 ( 6.095 2.940 1.292) 6.889 10.897 ( -1.109 -1.297 -2.217) 2.797 11.409 ( 7.019 2.194 0.871) 7.405 13.713 ( -4.591 2.540 -0.485) 5.269 15.140 ( -2.010 -1.215 5.314) 5.810 15.797 ( 7.224 0.443 -7.768) 10.617 ======================= Grid point 748 (143/192) ======================= q-point: (-0.40 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.565 ( -7.320 4.589 -4.268) 9.637 2.784 ( -9.832 -0.934 -5.387) 11.250 3.428 ( -14.107 -2.353 7.412) 16.109 3.630 ( -6.790 -2.064 -7.514) 10.335 4.436 ( -1.866 -2.727 -2.226) 3.984 4.739 ( -4.082 3.763 5.394) 7.741 4.998 ( -7.448 -2.131 3.914) 8.679 5.290 ( -6.356 -3.857 -1.028) 7.506 5.710 ( -7.002 -8.796 5.741) 12.624 10.179 ( 10.515 5.257 1.107) 11.808 10.924 ( 4.649 2.319 0.400) 5.211 11.595 ( 9.897 2.913 -1.462) 10.420 13.633 ( -5.891 0.631 -1.008) 6.010 15.102 ( -1.626 0.132 5.707) 5.936 15.916 ( 6.138 -1.280 -7.817) 10.021 ======================= Grid point 749 (144/192) ======================= q-point: (-0.33 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.444 ( -9.480 0.713 -1.688) 9.656 2.564 ( -12.654 -2.227 2.490) 13.087 3.149 ( -13.672 -2.606 3.966) 14.472 3.405 ( -13.263 -5.117 -16.429) 21.725 4.371 ( -1.473 -4.278 0.464) 4.548 4.615 ( -13.592 -0.864 8.820) 16.226 4.883 ( -6.354 3.553 5.117) 8.898 5.139 ( -5.515 -3.064 -3.746) 7.337 5.512 ( -4.414 -6.480 3.643) 8.645 10.449 ( 12.860 5.690 1.062) 14.103 11.137 ( 13.802 7.743 2.105) 15.965 11.794 ( 9.303 1.391 -3.146) 9.919 13.527 ( -5.694 -0.728 -1.702) 5.987 15.079 ( -2.145 1.632 5.987) 6.565 15.981 ( 4.099 -3.797 -6.239) 8.376 ======================= Grid point 750 (145/192) ======================= q-point: (-0.27 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.231 ( -12.389 -4.435 6.079) 14.495 2.298 ( -14.503 -1.326 10.569) 17.994 2.902 ( -10.647 -2.735 -4.374) 11.831 3.107 ( -13.628 -3.592 -17.954) 22.825 4.214 ( -17.017 -5.487 10.667) 20.820 4.352 ( -6.022 -2.379 1.063) 6.562 4.767 ( -10.069 2.963 0.467) 10.507 4.994 ( -8.875 -3.562 -3.717) 10.260 5.519 ( 9.309 1.494 2.043) 9.647 10.741 ( 13.246 5.140 1.584) 14.296 11.573 ( 23.322 11.434 4.531) 26.366 11.939 ( 6.003 -0.363 -5.709) 8.292 13.424 ( -4.468 -1.374 -2.554) 5.326 15.043 ( -4.810 2.189 5.701) 7.774 15.992 ( 3.379 -5.911 -2.955) 7.422 ======================= Grid point 751 (146/192) ======================= q-point: (-0.20 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.936 ( -13.557 -5.290 15.556) 21.302 2.033 ( -13.400 -1.372 16.253) 21.109 2.709 ( -7.399 -3.782 -12.407) 14.932 2.876 ( -10.873 1.703 -12.872) 16.936 3.762 ( -24.790 -4.538 13.986) 28.823 4.277 ( -1.664 -2.229 0.038) 2.781 4.620 ( -9.899 3.789 -5.393) 11.892 4.764 ( -11.359 -3.770 -7.911) 14.347 5.827 ( 20.223 4.665 4.023) 21.140 11.014 ( 11.555 4.378 2.479) 12.603 11.939 ( 2.682 -6.253 2.985) 7.430 12.214 ( 25.740 15.618 -5.356) 30.581 13.341 ( -3.007 -1.767 -3.322) 4.817 14.925 ( -10.764 0.962 3.636) 11.403 16.021 ( 8.129 -5.893 2.667) 10.389 ======================= Grid point 756 (147/192) ======================= q-point: ( 0.13 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.144 ( 4.170 14.724 8.446) 17.479 2.287 ( 6.977 13.470 15.220) 21.489 2.853 ( 4.967 10.081 -13.615) 17.654 3.110 ( 9.007 9.477 -12.364) 17.994 4.171 ( 10.749 15.878 10.258) 21.746 4.309 ( 2.163 6.506 2.779) 7.398 4.848 ( 7.877 7.631 -7.892) 13.512 4.956 ( 6.987 9.169 -0.902) 11.563 5.549 ( -6.034 -12.405 1.123) 13.841 10.814 ( -5.677 -13.159 -0.019) 14.332 11.661 ( -13.106 -13.668 7.407) 20.334 12.030 ( 2.654 -16.023 -11.855) 20.108 13.393 ( 1.050 5.047 -2.451) 5.708 15.113 ( 6.721 3.775 3.553) 8.488 15.822 ( -10.616 0.824 4.243) 11.462 ======================= Grid point 757 (148/192) ======================= q-point: ( 0.20 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.380 ( 5.273 14.232 2.169) 15.332 2.525 ( 2.743 14.916 11.734) 19.175 3.089 ( 9.654 9.427 -9.318) 16.398 3.388 ( 9.929 10.965 -10.174) 17.954 4.297 ( 1.574 1.535 1.382) 2.596 4.636 ( 12.979 15.169 9.061) 21.924 5.037 ( 4.663 7.220 -7.512) 11.415 5.166 ( 4.360 5.464 -0.267) 6.996 5.383 ( 1.702 -7.286 1.509) 7.633 10.554 ( -8.249 -12.181 -1.048) 14.749 11.302 ( -10.972 -11.897 2.624) 16.395 11.901 ( -0.876 -12.899 -9.147) 15.837 13.486 ( 2.616 6.607 -1.090) 7.189 15.231 ( 4.076 0.551 0.745) 4.180 15.667 ( -8.149 1.598 6.714) 10.679 ======================= Grid point 758 (149/192) ======================= q-point: ( 0.27 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.610 ( 5.494 10.165 -1.931) 11.715 2.703 ( -2.304 20.669 7.764) 22.199 3.356 ( 10.388 5.617 -2.753) 12.126 3.672 ( 8.156 11.608 -7.343) 15.975 4.343 ( 1.982 1.745 0.842) 2.772 4.979 ( 10.863 8.384 5.335) 14.723 5.129 ( -5.406 0.783 -2.543) 6.025 5.169 ( 2.342 4.542 -6.097) 7.955 5.525 ( 13.517 -1.732 4.633) 14.394 10.283 ( -8.883 -9.988 -0.392) 13.373 11.050 ( -6.161 -6.829 -0.590) 9.217 11.729 ( -4.335 -11.322 -6.196) 13.615 13.615 ( 3.216 7.868 -0.121) 8.501 15.279 ( 1.329 -0.207 -3.513) 3.762 15.562 ( -4.429 -0.216 8.802) 9.856 ======================= Grid point 759 (150/192) ======================= q-point: ( 0.33 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.755 ( 0.436 8.500 2.349) 8.830 2.897 ( -2.062 23.164 -2.548) 23.395 3.547 ( 7.101 0.600 2.574) 7.577 3.893 ( 3.214 10.305 -3.129) 11.239 4.409 ( 2.376 3.529 -0.595) 4.296 5.006 ( -5.416 -0.903 -5.166) 7.539 5.190 ( 3.266 1.825 -0.420) 3.765 5.276 ( 5.814 3.935 2.015) 7.304 5.728 ( 11.468 -3.650 4.085) 12.709 10.050 ( -6.840 -7.099 0.645) 9.879 10.939 ( -1.367 -2.251 -2.196) 3.429 11.525 ( -6.002 -9.530 -2.465) 11.529 13.748 ( 1.743 8.424 0.190) 8.605 15.278 ( -1.343 -0.212 -3.768) 4.005 15.513 ( 0.605 -1.852 5.925) 6.237 ======================= Grid point 760 (151/192) ======================= q-point: ( 0.40 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.820 ( -3.537 9.599 2.800) 10.606 3.067 ( -4.262 19.112 -8.590) 21.383 3.633 ( 4.006 -1.648 5.805) 7.243 3.976 ( -4.108 6.753 2.091) 8.176 4.497 ( 1.412 6.193 -2.609) 6.867 4.903 ( -4.245 -1.936 -5.369) 7.114 5.211 ( 0.040 -1.543 0.082) 1.545 5.398 ( 3.724 1.205 2.882) 4.861 5.840 ( 6.958 -7.087 3.711) 10.603 9.912 ( -2.072 -3.508 1.237) 4.257 10.929 ( 0.427 -0.155 -3.245) 3.277 11.346 ( -3.570 -6.311 1.617) 7.429 13.836 ( -1.503 7.777 -0.022) 7.921 15.228 ( -2.995 -1.222 1.018) 3.391 15.552 ( 5.442 -1.497 -1.721) 5.901 ======================= Grid point 761 (152/192) ======================= q-point: (-0.53 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.827 ( -6.292 8.634 0.775) 10.711 3.109 ( -8.816 11.179 -8.666) 16.667 3.686 ( 2.326 1.181 3.695) 4.523 3.892 ( -10.588 3.323 5.160) 12.238 4.548 ( -2.960 3.899 -4.028) 6.340 4.831 ( -1.724 -0.181 -2.725) 3.230 5.172 ( -2.220 -2.070 1.904) 3.583 5.425 ( -0.545 -1.422 1.841) 2.390 5.826 ( 1.491 -9.973 4.076) 10.876 9.911 ( 3.921 0.215 1.291) 4.133 10.909 ( -1.802 -1.352 -2.162) 3.123 11.315 ( 4.353 -0.643 2.426) 5.025 13.847 ( -5.174 5.695 -0.478) 7.710 15.165 ( -2.315 -1.067 3.540) 4.362 15.657 ( 7.510 -1.626 -5.791) 9.622 ======================= Grid point 762 (153/192) ======================= q-point: (-0.47 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.769 ( -8.437 5.432 -2.164) 10.265 3.002 ( -12.152 5.868 -3.096) 13.845 3.656 ( -10.741 -2.485 4.757) 12.007 3.737 ( -6.632 4.925 -3.973) 9.166 4.467 ( -4.957 -3.178 -2.574) 6.426 4.844 ( -1.448 6.178 1.670) 6.561 5.093 ( -4.622 -0.747 3.010) 5.566 5.355 ( -4.670 -2.768 0.339) 5.439 5.698 ( -3.152 -11.161 4.466) 12.428 10.047 ( 9.036 2.833 0.850) 9.508 10.884 ( 1.172 0.227 0.296) 1.230 11.450 ( 8.857 1.765 0.051) 9.032 13.774 ( -7.604 2.778 -0.942) 8.150 15.131 ( -1.216 0.697 4.430) 4.647 15.769 ( 7.351 -3.223 -6.498) 10.328 ======================= Grid point 763 (154/192) ======================= q-point: (-0.40 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.635 ( -10.228 0.894 -3.236) 10.765 2.816 ( -14.460 4.284 3.428) 15.466 3.382 ( -14.612 -3.359 3.214) 15.334 3.606 ( -12.341 0.203 -13.051) 17.964 4.363 ( -2.275 -3.324 0.882) 4.124 4.830 ( -8.678 3.445 5.866) 11.026 5.034 ( -3.603 6.687 3.716) 8.456 5.215 ( -6.960 -3.048 -2.063) 7.873 5.509 ( -4.637 -10.246 3.123) 11.672 10.272 ( 12.099 3.387 0.112) 12.565 10.992 ( 9.083 3.980 1.754) 10.070 11.636 ( 9.611 1.464 -2.373) 10.008 13.647 ( -7.943 0.291 -1.443) 8.078 15.132 ( -0.964 2.911 4.942) 5.816 15.840 ( 5.679 -5.856 -5.096) 9.618 ======================= Grid point 764 (155/192) ======================= q-point: (-0.33 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.424 ( -12.589 -2.127 0.854) 12.796 2.571 ( -15.951 1.017 9.607) 18.648 3.094 ( -13.440 -2.984 -4.764) 14.568 3.346 ( -15.104 0.089 -14.148) 20.695 4.304 ( -2.161 -1.727 1.756) 3.277 4.600 ( -17.614 0.042 8.417) 19.521 5.003 ( -10.618 5.472 0.641) 11.963 5.102 ( -4.752 0.735 -1.362) 4.997 5.391 ( 3.310 -4.477 0.275) 5.574 10.537 ( 13.859 2.678 -0.320) 14.119 11.288 ( 17.986 5.269 3.617) 19.088 11.813 ( 8.443 1.830 -5.689) 10.344 13.510 ( -6.664 -1.064 -2.026) 7.046 15.144 ( -2.372 4.328 5.064) 7.071 15.849 ( 3.829 -8.532 -1.788) 9.521 ======================= Grid point 772 (156/192) ======================= q-point: ( 0.20 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.624 ( 4.799 10.323 -1.889) 11.540 2.875 ( 7.608 16.647 10.067) 20.889 3.299 ( 4.079 11.319 -4.303) 12.777 3.636 ( 9.622 12.496 -10.874) 19.157 4.328 ( 0.957 1.656 1.202) 2.259 4.891 ( 8.930 8.834 5.902) 13.879 5.154 ( 0.885 2.448 -2.463) 3.583 5.262 ( 13.195 -0.167 4.046) 13.802 5.305 ( -7.033 5.745 -1.500) 9.204 10.310 ( -6.335 -11.404 -0.548) 13.057 11.057 ( -4.268 -10.530 1.527) 11.464 11.675 ( -2.680 -9.733 -4.201) 10.934 13.639 ( 3.594 8.127 -1.111) 8.956 15.212 ( 3.951 -1.836 2.352) 4.952 15.692 ( -8.797 0.332 0.342) 8.810 ======================= Grid point 773 (157/192) ======================= q-point: ( 0.27 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.801 ( 3.477 9.265 -1.206) 9.969 3.174 ( 3.135 21.985 8.235) 23.685 3.451 ( 3.399 4.467 -1.742) 5.877 3.922 ( 7.261 12.238 -8.209) 16.428 4.379 ( 3.079 1.753 0.292) 3.555 5.055 ( 1.568 0.349 0.619) 1.721 5.174 ( 0.692 1.338 0.181) 1.517 5.277 ( -1.977 6.219 -0.504) 6.545 5.477 ( 11.769 -2.578 3.231) 12.473 10.087 ( -6.430 -9.017 0.367) 11.081 10.932 ( -1.319 -4.014 0.145) 4.228 11.514 ( -4.129 -9.650 -1.840) 10.656 13.795 ( 3.401 9.257 -0.398) 9.870 15.253 ( 2.837 -1.840 -1.751) 3.808 15.549 ( -6.333 -1.266 2.656) 6.983 ======================= Grid point 774 (158/192) ======================= q-point: ( 0.33 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.933 ( 0.561 8.983 0.720) 9.029 3.409 ( -6.168 23.822 -0.819) 24.621 3.526 ( 5.955 -1.414 5.883) 8.489 4.108 ( -0.520 10.354 -3.321) 10.886 4.488 ( 6.025 3.953 -1.882) 7.448 4.975 ( -6.316 -2.806 -3.988) 7.980 5.196 ( 0.461 -0.353 0.301) 0.654 5.350 ( 3.114 2.772 2.746) 4.992 5.616 ( 9.047 -6.762 2.550) 11.579 9.914 ( -3.646 -5.922 1.079) 7.038 10.916 ( 1.031 0.262 -0.389) 1.133 11.341 ( -4.198 -8.250 1.173) 9.331 13.932 ( 0.883 9.009 -0.263) 9.056 15.263 ( -0.964 -0.946 -3.137) 3.416 15.466 ( 0.393 -2.796 1.945) 3.428 ======================= Grid point 775 (159/192) ======================= q-point: ( 0.40 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.997 ( -3.547 7.990 1.009) 8.800 3.401 ( -8.367 6.154 -0.738) 10.413 3.680 ( 1.995 11.302 3.713) 12.062 4.112 ( -8.204 6.496 0.833) 10.497 4.635 ( 0.805 6.106 -3.139) 6.913 4.832 ( -2.099 -4.874 -4.922) 7.238 5.186 ( -1.071 -0.502 1.650) 2.030 5.407 ( 1.426 -0.155 2.361) 2.763 5.657 ( 5.205 -10.058 2.426) 11.582 9.850 ( 1.510 -2.451 1.265) 3.144 10.933 ( -1.165 0.610 -0.514) 1.411 11.238 ( 1.483 -4.080 3.297) 5.451 13.995 ( -3.484 6.939 -0.605) 7.789 15.207 ( -3.301 -0.426 0.602) 3.382 15.506 ( 6.354 -3.026 -3.080) 7.683 ======================= Grid point 777 (160/192) ======================= q-point: (-0.53 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.960 ( -7.645 4.176 -1.321) 8.811 3.293 ( -10.363 6.024 3.863) 12.594 3.752 ( -4.409 2.855 0.821) 5.317 3.990 ( -11.521 7.327 -2.034) 13.804 4.536 ( -7.144 -5.243 -3.723) 9.612 4.897 ( 3.478 6.492 -0.622) 7.391 5.151 ( -2.407 0.266 2.364) 3.384 5.396 ( -1.969 -0.928 1.231) 2.501 5.599 ( 0.852 -11.353 2.771) 11.718 9.917 ( 7.018 0.226 1.005) 7.093 10.891 ( -2.028 -0.228 0.899) 2.230 11.315 ( 7.720 0.440 1.790) 7.937 13.947 ( -7.664 3.502 -0.910) 8.475 15.165 ( -1.634 1.367 2.131) 3.013 15.598 ( 7.371 -4.023 -4.541) 9.546 ======================= Grid point 778 (161/192) ======================= q-point: (-0.47 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.820 ( -9.952 0.149 -2.868) 10.358 3.144 ( -14.655 6.776 7.348) 17.739 3.563 ( -11.426 -6.852 0.673) 13.340 3.861 ( -12.730 5.633 -10.281) 17.305 4.386 ( -3.774 -3.009 0.268) 4.834 4.983 ( -2.768 5.521 2.864) 6.807 5.130 ( -1.184 4.023 1.783) 4.557 5.325 ( -5.743 1.219 0.126) 5.873 5.463 ( -2.713 -10.913 2.371) 11.493 10.088 ( 10.865 0.986 0.339) 10.914 10.905 ( 3.602 1.529 1.302) 4.124 11.483 ( 9.441 1.544 -0.768) 9.597 13.809 ( -9.482 0.479 -1.014) 9.549 15.175 ( -0.311 3.436 2.491) 4.255 15.670 ( 6.246 -5.944 -3.216) 9.203 ======================= Grid point 789 (162/192) ======================= q-point: ( 0.27 0.27 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.990 ( 3.732 8.743 -1.039) 9.563 3.404 ( 7.146 1.098 7.202) 10.205 3.694 ( -0.454 17.141 3.640) 17.529 4.153 ( 10.261 9.312 -10.116) 17.156 4.429 ( 0.651 4.045 -0.487) 4.126 5.013 ( -0.460 -5.385 -0.500) 5.428 5.176 ( 1.873 0.086 1.373) 2.324 5.390 ( -3.316 3.970 0.668) 5.215 5.437 ( 3.530 -0.859 2.511) 4.416 9.918 ( -4.179 -7.006 0.879) 8.205 10.899 ( 1.402 0.811 1.533) 2.230 11.328 ( -3.989 -8.361 1.283) 9.352 13.979 ( 4.018 7.955 -0.791) 8.947 15.220 ( 3.359 -1.054 -0.666) 3.583 15.505 ( -6.775 -3.035 -1.221) 7.523 ======================= Grid point 790 (163/192) ======================= q-point: ( 0.33 0.27 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.121 ( -0.007 9.046 0.825) 9.084 3.427 ( 0.674 -5.545 2.665) 6.189 3.882 ( -1.178 17.494 9.433) 19.910 4.323 ( -5.161 11.203 -6.472) 13.929 4.562 ( 11.650 3.041 -3.700) 12.596 4.857 ( -7.432 -9.160 -4.168) 12.511 5.197 ( 0.075 0.516 1.764) 1.840 5.388 ( 0.307 1.075 2.240) 2.503 5.476 ( 4.199 -5.948 1.514) 7.437 9.813 ( -1.031 -3.669 1.103) 3.968 10.955 ( 1.346 3.448 1.908) 4.165 11.184 ( -2.116 -7.006 3.151) 7.968 14.094 ( 0.275 6.042 -0.981) 6.128 15.256 ( -0.443 0.720 -2.028) 2.197 15.396 ( 0.233 -3.948 -0.787) 4.033 ======================= Grid point 791 (164/192) ======================= q-point: (-0.60 0.27 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.134 ( -7.008 4.116 0.122) 8.128 3.395 ( 1.025 -1.394 3.904) 4.270 3.935 ( -8.470 6.186 9.651) 14.253 4.280 ( -10.759 10.975 -7.113) 16.935 4.596 ( -7.782 -9.679 -4.941) 13.366 4.830 ( 10.799 4.214 -2.882) 11.945 5.190 ( -1.346 0.634 2.081) 2.558 5.407 ( 0.473 0.719 1.699) 1.905 5.464 ( 2.218 -7.346 1.740) 7.869 9.814 ( 3.769 -0.982 1.079) 4.041 10.950 ( -4.158 0.842 2.208) 4.782 11.181 ( 6.688 -1.420 3.129) 7.519 14.098 ( -5.023 2.587 -1.120) 5.760 15.223 ( -2.920 2.046 -0.331) 3.581 15.432 ( 6.323 -3.769 -2.600) 7.807 ======================= Grid point 805 (165/192) ======================= q-point: ( 0.33 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 308 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.293 ( -3.244 -6.488 1.758) 7.464 3.293 ( 3.244 6.488 1.758) 7.464 4.062 ( -0.000 -0.000 14.516) 14.516 4.567 ( -0.000 -0.000 -10.864) 10.864 4.618 ( -3.198 -6.397 -4.019) 8.204 4.618 ( 3.198 6.397 -4.019) 8.204 5.206 ( -0.000 -0.000 2.112) 2.112 5.404 ( -0.321 -0.643 1.718) 1.862 5.404 ( 0.321 0.643 1.718) 1.862 9.773 ( -0.000 -0.000 1.052) 1.052 11.052 ( -2.565 -5.129 3.306) 6.619 11.052 ( 2.565 5.129 3.306) 6.619 14.160 ( -0.000 -0.000 -1.365) 1.365 15.307 ( -1.979 -3.958 -1.570) 4.696 15.307 ( 1.979 3.958 -1.570) 4.696 ======================= Grid point 964 (166/192) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.822 ( 0.000 0.000 0.000) 0.000 1.822 ( -0.000 0.000 0.000) 0.000 2.442 ( 0.000 0.000 -0.000) 0.000 2.442 ( 0.000 -0.000 -0.000) 0.000 3.083 ( 0.000 0.000 0.000) 0.000 4.086 ( -0.000 -0.000 -0.000) 0.000 4.230 ( 0.000 0.000 0.000) 0.000 4.230 ( 0.000 -0.000 0.000) 0.000 7.111 ( 0.000 -0.000 0.000) 0.000 11.434 ( 0.000 0.000 0.000) 0.000 11.434 ( 0.000 -0.000 0.000) 0.000 13.206 ( 0.000 0.000 0.000) 0.000 13.206 ( 0.000 -0.000 0.000) 0.000 14.340 ( 0.000 0.000 0.000) 0.000 16.724 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 966 (167/192) ======================= q-point: ( 0.07 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.864 ( 3.365 1.943 4.190) 5.714 1.909 ( 7.147 4.126 -4.488) 9.394 2.410 ( -1.843 -1.064 4.689) 5.150 2.485 ( 3.692 2.132 -4.261) 6.028 3.258 ( 13.493 7.790 0.005) 15.580 4.144 ( 4.730 2.731 -0.283) 5.469 4.237 ( 0.611 0.353 0.497) 0.863 4.323 ( 7.586 4.380 -0.463) 8.772 6.792 ( -23.052 -13.309 -0.110) 26.619 11.377 ( -4.738 -2.736 -1.748) 5.744 11.622 ( 12.150 7.015 2.012) 14.174 13.062 ( -12.152 -7.016 -2.622) 14.275 13.217 ( 0.961 0.555 1.556) 1.911 14.474 ( 10.570 6.103 -0.034) 12.206 16.530 ( -14.217 -8.208 0.758) 16.433 ======================= Grid point 968 (168/192) ======================= q-point: ( 0.13 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.972 ( 5.405 3.120 7.117) 9.465 2.148 ( 12.334 7.121 -11.521) 18.319 2.388 ( 0.677 0.391 13.203) 13.226 2.617 ( 7.368 4.254 -7.786) 11.533 3.665 ( 19.598 11.315 -0.454) 22.634 4.260 ( 1.243 0.718 1.116) 1.818 4.303 ( 8.485 4.899 -1.121) 9.861 4.567 ( 12.210 7.050 -1.342) 14.163 6.203 ( -23.645 -13.651 -0.725) 27.313 11.212 ( -8.973 -5.181 -2.737) 10.717 11.843 ( 4.293 2.479 5.467) 7.380 12.649 ( -21.064 -12.161 -9.183) 25.998 13.254 ( 2.186 1.262 2.435) 3.508 14.775 ( 12.855 7.422 -0.858) 14.869 16.178 ( -13.037 -7.527 4.599) 15.740 ======================= Grid point 970 (169/192) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.108 ( 5.823 3.362 8.125) 10.546 2.372 ( 4.033 2.329 -9.998) 11.029 2.557 ( 15.472 8.933 14.019) 22.709 2.832 ( 10.524 6.076 -9.845) 15.639 4.148 ( 20.172 11.646 -1.938) 23.373 4.295 ( 1.720 0.993 1.889) 2.741 4.535 ( 10.575 6.105 -1.636) 12.320 4.866 ( 11.916 6.880 -2.776) 14.037 5.735 ( -14.888 -8.596 -1.492) 17.256 10.959 ( -12.043 -6.953 -2.758) 14.177 11.751 ( -13.142 -7.588 8.077) 17.191 12.197 ( -13.531 -7.812 -14.916) 21.601 13.322 ( 3.536 2.042 2.467) 4.770 15.020 ( 7.133 4.118 -2.828) 8.708 15.959 ( -5.546 -3.202 9.704) 11.627 ======================= Grid point 972 (170/192) ======================= q-point: ( 0.27 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.240 ( 5.103 2.946 7.412) 9.469 2.464 ( 4.365 2.520 1.192) 5.180 2.973 ( 17.997 10.390 5.111) 21.400 3.108 ( 12.321 7.114 -10.203) 17.508 4.338 ( 1.716 0.990 2.717) 3.363 4.594 ( 16.646 9.610 -5.355) 19.953 4.783 ( 9.524 5.499 -1.638) 11.119 5.062 ( 3.113 1.798 -2.867) 4.598 5.554 ( 1.182 0.682 -1.627) 2.124 10.654 ( -13.264 -7.658 -2.159) 15.468 11.349 ( -16.721 -9.654 0.126) 19.309 11.965 ( -8.461 -4.885 -8.209) 12.761 13.419 ( 4.513 2.606 1.961) 5.568 15.127 ( 2.521 1.455 -4.078) 5.010 15.875 ( -2.511 -1.450 12.368) 12.703 ======================= Grid point 974 (171/192) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.347 ( 3.814 2.202 5.672) 7.181 2.579 ( 5.109 2.950 4.011) 7.134 3.371 ( 14.734 8.507 3.555) 17.381 3.403 ( 12.096 6.984 -9.156) 16.701 4.372 ( 1.020 0.589 3.367) 3.567 4.860 ( 1.288 0.743 -12.215) 12.305 4.958 ( 8.576 4.951 -1.801) 10.065 5.146 ( 7.196 4.155 3.422) 8.986 5.720 ( 9.702 5.601 -2.066) 11.391 10.346 ( -12.162 -7.022 -1.411) 14.114 11.036 ( -9.242 -5.336 -2.385) 10.935 11.755 ( -9.088 -5.247 -5.207) 11.715 13.530 ( 4.576 2.642 1.310) 5.444 15.169 ( 1.418 0.819 -4.194) 4.503 15.809 ( -3.266 -1.886 12.103) 12.677 ======================= Grid point 976 (172/192) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.420 ( 2.319 1.339 3.491) 4.399 2.694 ( 4.274 2.468 4.202) 6.482 3.648 ( 8.266 4.772 2.011) 9.754 3.665 ( 9.451 5.456 -6.897) 12.910 4.382 ( -0.102 -0.059 3.362) 3.364 4.825 ( -1.575 -0.910 -7.124) 7.353 5.138 ( 5.580 3.222 -3.873) 7.518 5.335 ( 7.148 4.127 2.840) 8.729 5.938 ( 7.839 4.526 -1.617) 9.195 10.094 ( -8.628 -4.981 -0.769) 9.992 10.901 ( -2.574 -1.486 -1.715) 3.431 11.548 ( -7.900 -4.561 -3.841) 9.898 13.627 ( 3.440 1.986 0.724) 4.038 15.204 ( 1.632 0.942 -3.693) 4.146 15.720 ( -3.899 -2.251 9.495) 10.508 ======================= Grid point 978 (173/192) ======================= q-point: ( 0.47 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.457 ( 0.775 0.447 1.172) 1.474 2.768 ( 1.697 0.980 1.842) 2.690 3.770 ( 2.290 1.322 0.455) 2.684 3.829 ( 3.845 2.220 -2.834) 5.268 4.373 ( -0.452 -0.261 1.662) 1.742 4.806 ( -0.200 -0.116 -2.392) 2.403 5.224 ( 1.751 1.011 -1.436) 2.480 5.455 ( 2.645 1.527 0.870) 3.175 6.070 ( 2.923 1.688 -0.593) 3.427 9.951 ( -3.134 -1.809 -0.244) 3.627 10.881 ( 0.134 0.077 -0.383) 0.413 11.405 ( -3.460 -1.998 -1.688) 4.337 13.685 ( 1.281 0.740 0.229) 1.497 15.240 ( 1.021 0.589 -1.800) 2.151 15.643 ( -2.025 -1.169 3.956) 4.595 ======================= Grid point 996 (174/192) ======================= q-point: ( 0.07 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.947 ( 3.319 5.749 0.000) 6.639 2.067 ( 6.319 10.946 0.000) 12.639 2.388 ( -0.191 -0.331 -0.000) 0.383 2.573 ( 3.684 6.381 0.000) 7.369 3.543 ( 10.715 18.559 0.000) 21.430 4.212 ( 1.448 2.508 -0.000) 2.896 4.301 ( 3.879 6.719 -0.000) 7.758 4.483 ( 6.221 10.776 0.000) 12.443 6.358 ( -14.428 -24.990 0.000) 28.856 11.266 ( -4.617 -7.996 0.000) 9.233 11.811 ( 4.807 8.325 0.000) 9.613 12.772 ( -11.912 -20.632 0.000) 23.824 13.241 ( 1.048 1.816 0.000) 2.097 14.696 ( 8.003 13.862 0.000) 16.006 16.265 ( -8.582 -14.864 0.000) 17.164 ======================= Grid point 998 (175/192) ======================= q-point: ( 0.13 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.084 ( 4.046 7.396 4.925) 9.764 2.337 ( 7.813 10.756 -16.820) 21.439 2.428 ( 5.833 4.193 18.101) 19.474 2.747 ( 7.238 8.313 -5.214) 12.194 3.975 ( 15.512 17.858 -0.728) 23.666 4.257 ( 2.335 0.429 0.660) 2.464 4.486 ( 5.919 10.902 -0.466) 12.414 4.745 ( 10.283 9.861 -1.334) 14.310 5.872 ( -14.141 -16.756 -0.685) 21.937 11.054 ( -8.391 -9.986 -1.500) 13.129 11.882 ( -4.400 0.774 6.020) 7.497 12.281 ( -14.093 -22.481 -9.222) 28.090 13.294 ( 2.364 2.721 1.370) 3.856 14.969 ( 6.949 10.146 -1.255) 12.361 16.004 ( -6.062 -8.239 4.426) 11.145 ======================= Grid point 1000 (176/192) ======================= q-point: ( 0.20 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.234 ( 3.462 8.426 6.014) 10.916 2.459 ( 1.418 6.834 -2.054) 7.276 2.770 ( 16.878 11.272 6.386) 21.277 2.997 ( 9.920 9.849 -8.054) 16.133 4.305 ( 2.505 0.410 1.062) 2.751 4.428 ( 15.372 14.791 -2.246) 21.450 4.718 ( 7.085 10.707 -0.638) 12.854 5.007 ( 7.511 6.542 -2.971) 10.394 5.553 ( -5.393 -8.456 -1.124) 10.092 10.774 ( -10.625 -10.675 -1.744) 15.162 11.575 ( -19.504 -10.024 3.322) 22.179 11.984 ( -2.646 -11.275 -9.253) 14.824 13.381 ( 3.573 3.822 1.711) 5.505 15.125 ( 1.816 5.425 -3.324) 6.617 15.878 ( -1.645 -4.497 9.206) 10.377 ======================= Grid point 1002 (177/192) ======================= q-point: ( 0.27 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.378 ( 1.881 10.066 4.638) 11.242 2.564 ( 1.799 7.609 3.227) 8.458 3.186 ( 16.373 9.981 4.196) 19.629 3.291 ( 10.722 10.560 -8.616) 17.340 4.351 ( 2.061 0.482 2.099) 2.981 4.797 ( 10.546 9.405 -7.747) 16.115 4.928 ( 3.411 8.144 -0.827) 8.868 5.090 ( 1.410 1.423 -0.176) 2.011 5.570 ( 10.019 0.437 -1.501) 10.140 10.472 ( -11.082 -9.516 -1.312) 14.666 11.174 ( -13.524 -7.645 -1.629) 15.620 11.815 ( -5.374 -8.652 -5.308) 11.485 13.495 ( 3.934 4.923 1.468) 6.471 15.174 ( -0.199 2.559 -4.241) 4.957 15.816 ( -1.099 -4.035 11.143) 11.902 ======================= Grid point 1004 (178/192) ======================= q-point: ( 0.33 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.501 ( -1.358 12.465 2.399) 12.766 2.674 ( 2.254 6.514 5.284) 8.685 3.525 ( 11.512 6.157 3.426) 13.497 3.579 ( 9.177 9.923 -7.731) 15.571 4.386 ( 0.947 1.132 2.779) 3.147 4.876 ( -4.111 1.244 -8.460) 9.488 5.070 ( 6.039 4.995 -3.760) 8.693 5.241 ( 8.225 4.729 3.667) 10.172 5.789 ( 11.634 0.932 -1.719) 11.797 10.197 ( -9.586 -7.139 -0.735) 11.974 10.949 ( -5.616 -3.230 -2.236) 6.854 11.621 ( -6.778 -7.211 -3.988) 10.670 13.613 ( 2.903 5.591 1.011) 6.380 15.193 ( 0.531 1.153 -4.135) 4.326 15.742 ( -2.296 -4.361 10.272) 11.393 ======================= Grid point 1006 (179/192) ======================= q-point: ( 0.40 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.580 ( -5.058 13.893 0.763) 14.805 2.768 ( 1.383 4.683 4.133) 6.397 3.712 ( 5.358 1.343 1.575) 5.744 3.803 ( 5.014 7.761 -5.003) 10.508 4.405 ( -1.012 2.550 2.705) 3.853 4.824 ( -2.067 0.477 -4.568) 5.036 5.188 ( 3.422 1.454 -2.623) 4.551 5.404 ( 5.177 2.471 1.776) 6.006 5.968 ( 8.226 -1.698 -1.051) 8.465 10.000 ( -5.563 -4.070 -0.318) 6.900 10.884 ( -0.654 -0.261 -1.071) 1.282 11.447 ( -4.982 -4.948 -2.674) 7.513 13.703 ( 0.560 5.367 0.512) 5.420 15.219 ( 1.443 0.329 -3.109) 3.443 15.656 ( -2.111 -3.849 6.765) 8.064 ======================= Grid point 1008 (180/192) ======================= q-point: ( 0.47 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.607 ( -7.781 13.476 0.000) 15.561 2.807 ( -1.565 2.711 0.000) 3.130 3.763 ( 1.043 -1.806 0.000) 2.085 3.892 ( -2.149 3.722 0.000) 4.298 4.407 ( -1.990 3.446 0.000) 3.980 4.810 ( -0.228 0.395 0.000) 0.456 5.226 ( 0.468 -0.811 0.000) 0.936 5.464 ( 0.340 -0.588 -0.000) 0.680 6.034 ( 2.920 -5.058 0.000) 5.840 9.928 ( 0.297 -0.515 0.000) 0.594 10.884 ( -0.106 0.183 0.000) 0.211 11.370 ( 0.746 -1.292 0.000) 1.492 13.737 ( -2.378 4.119 0.000) 4.757 15.238 ( 0.436 -0.755 0.000) 0.872 15.612 ( 1.058 -1.833 0.000) 2.117 ======================= Grid point 1030 (181/192) ======================= q-point: ( 0.13 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.251 ( 4.766 8.254 0.000) 9.531 2.519 ( 4.270 7.397 0.000) 8.541 2.642 ( 9.135 15.822 -0.000) 18.269 2.958 ( 6.949 12.036 0.000) 13.898 4.280 ( 0.924 1.600 -0.000) 1.847 4.365 ( 11.005 19.062 -0.000) 22.011 4.721 ( 6.557 11.357 0.000) 13.114 4.963 ( 6.300 10.913 0.000) 12.601 5.560 ( -7.389 -12.798 0.000) 14.778 10.813 ( -7.487 -12.968 0.000) 14.974 11.776 ( -13.291 -23.021 0.000) 26.582 11.873 ( -2.125 -3.680 -0.000) 4.250 13.369 ( 2.650 4.590 0.000) 5.300 15.145 ( 3.529 6.113 0.000) 7.059 15.864 ( -3.011 -5.215 -0.000) 6.022 ======================= Grid point 1032 (182/192) ======================= q-point: ( 0.20 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.420 ( 4.424 9.025 1.556) 10.170 2.678 ( 0.585 14.259 0.861) 14.297 3.007 ( 14.872 11.473 2.866) 19.000 3.235 ( 9.141 13.032 -3.896) 16.388 4.318 ( 1.827 0.873 0.398) 2.063 4.729 ( 9.977 13.638 -2.340) 17.059 4.943 ( 5.768 10.281 1.086) 11.839 5.139 ( -0.805 6.624 -2.474) 7.116 5.399 ( 4.169 -6.329 -0.010) 7.579 10.538 ( -8.591 -11.689 -0.513) 14.516 11.328 ( -13.978 -13.278 -0.233) 19.280 11.783 ( -2.025 -8.060 -2.705) 8.739 13.483 ( 3.863 6.060 0.732) 7.224 15.215 ( -0.384 2.790 -2.378) 3.686 15.783 ( -0.945 -4.533 5.125) 6.907 ======================= Grid point 1034 (183/192) ======================= q-point: ( 0.27 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.596 ( 4.177 9.816 0.681) 10.689 2.821 ( -3.279 17.817 3.369) 18.427 3.370 ( 13.654 7.552 4.419) 16.217 3.534 ( 9.002 12.740 -5.953) 16.696 4.364 ( 2.408 0.864 0.814) 2.684 4.956 ( 1.627 5.761 -6.811) 9.068 5.087 ( -4.202 5.388 -2.017) 7.124 5.151 ( 7.352 5.963 3.591) 10.125 5.558 ( 13.211 -1.815 -0.979) 13.371 10.276 ( -8.464 -9.281 -0.310) 12.565 11.027 ( -8.080 -6.419 -1.706) 10.459 11.639 ( -4.416 -8.060 -2.734) 9.589 13.624 ( 3.777 7.473 0.926) 8.424 15.214 ( -1.306 1.122 -3.716) 4.096 15.718 ( -0.971 -5.283 7.635) 9.336 ======================= Grid point 1036 (184/192) ======================= q-point: ( 0.33 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.761 ( 2.689 9.640 -0.902) 10.048 2.922 ( -7.070 19.607 4.384) 21.299 3.616 ( 7.581 2.619 4.531) 9.212 3.802 ( 6.458 11.374 -6.065) 14.417 4.425 ( 2.405 2.641 1.858) 4.026 4.907 ( -6.234 1.434 -4.785) 7.988 5.149 ( 2.777 2.606 -2.861) 4.764 5.331 ( 6.145 3.825 2.564) 7.679 5.756 ( 11.575 -4.021 -1.081) 12.301 10.056 ( -6.564 -6.576 -0.053) 9.291 10.902 ( -2.163 -1.237 -1.580) 2.950 11.475 ( -4.895 -6.760 -2.377) 8.678 13.757 ( 1.728 8.155 0.755) 8.370 15.208 ( 0.005 0.273 -3.742) 3.752 15.638 ( -1.451 -5.584 7.063) 9.119 ======================= Grid point 1038 (185/192) ======================= q-point: ( 0.40 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.872 ( -0.491 7.013 -1.367) 7.162 2.971 ( -10.857 20.931 2.763) 23.740 3.708 ( 2.800 -1.348 1.618) 3.504 3.972 ( 0.484 8.327 -2.639) 8.749 4.489 ( -0.662 5.336 1.750) 5.655 4.827 ( -2.443 -0.753 -2.261) 3.413 5.201 ( 1.456 0.011 -1.104) 1.827 5.435 ( 2.710 0.523 0.804) 2.874 5.871 ( 7.636 -7.411 -0.442) 10.650 9.924 ( -2.005 -3.314 0.001) 3.873 10.891 ( -0.059 1.058 -0.508) 1.175 11.351 ( -1.717 -4.256 -1.069) 4.712 13.840 ( -1.842 7.454 0.299) 7.684 15.217 ( 0.819 -0.408 -1.883) 2.094 15.569 ( 0.149 -4.479 3.173) 5.491 ======================= Grid point 1062 (186/192) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.605 ( 5.215 9.033 0.000) 10.430 3.001 ( 8.896 15.409 -0.000) 17.793 3.242 ( 6.674 11.559 0.000) 13.348 3.519 ( 8.126 14.075 0.000) 16.252 4.341 ( 0.871 1.509 0.000) 1.742 4.963 ( 4.835 8.375 -0.000) 9.670 5.108 ( 3.104 5.375 0.000) 6.207 5.282 ( -0.210 -0.363 0.000) 0.420 5.316 ( 3.569 6.183 -0.000) 7.139 10.304 ( -6.308 -10.926 0.000) 12.617 11.073 ( -5.996 -10.386 0.000) 11.993 11.632 ( -4.066 -7.043 0.000) 8.133 13.629 ( 4.556 7.891 0.000) 9.112 15.238 ( -0.165 -0.286 0.000) 0.330 15.693 ( -2.431 -4.210 -0.000) 4.861 ======================= Grid point 1064 (187/192) ======================= q-point: ( 0.27 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.790 ( 4.579 9.343 0.369) 10.411 3.250 ( -3.164 21.960 -2.368) 22.313 3.490 ( 10.944 4.292 6.729) 13.545 3.799 ( 7.579 12.480 -3.654) 15.051 4.388 ( 2.912 1.496 0.242) 3.283 5.036 ( -3.775 1.944 -2.384) 4.869 5.155 ( -0.224 2.196 -1.238) 2.530 5.301 ( 1.294 6.716 1.995) 7.125 5.500 ( 11.476 -3.267 -0.702) 11.953 10.091 ( -6.023 -8.641 0.061) 10.533 10.926 ( -2.625 -2.930 -0.806) 4.015 11.484 ( -4.295 -7.180 -0.954) 8.420 13.796 ( 4.000 8.873 0.415) 9.742 15.221 ( -0.962 -0.254 -2.085) 2.310 15.605 ( -1.852 -5.611 3.384) 6.809 ======================= Grid point 1066 (188/192) ======================= q-point: ( 0.33 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.946 ( 1.697 8.969 0.573) 9.146 3.359 ( -6.829 17.528 -3.320) 19.102 3.668 ( 2.578 5.919 7.684) 10.036 4.032 ( 4.225 10.508 -4.474) 12.178 4.487 ( 5.676 3.033 1.458) 6.599 4.913 ( -8.312 -1.643 -2.267) 8.771 5.186 ( 0.872 1.329 -1.270) 2.035 5.392 ( 2.886 2.021 1.421) 3.799 5.634 ( 9.369 -7.334 -0.641) 11.915 9.927 ( -3.466 -5.858 0.095) 6.807 10.906 ( 0.187 1.767 -0.685) 1.904 11.342 ( -3.280 -6.260 -0.920) 7.127 13.935 ( 0.941 8.528 0.429) 8.590 15.210 ( -0.141 0.200 -2.556) 2.568 15.518 ( -0.775 -5.959 3.629) 7.020 ======================= Grid point 1068 (189/192) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.012 ( -3.914 6.779 0.000) 7.828 3.385 ( -7.851 13.599 0.000) 15.703 3.717 ( -3.747 6.490 0.000) 7.494 4.128 ( -3.646 6.314 0.000) 7.291 4.602 ( -2.349 4.068 0.000) 4.698 4.782 ( 1.632 -2.827 0.000) 3.265 5.202 ( -0.186 0.323 0.000) 0.373 5.430 ( 0.457 -0.791 -0.000) 0.914 5.680 ( 6.021 -10.428 0.000) 12.041 9.863 ( 1.485 -2.572 0.000) 2.970 10.927 ( -1.336 2.315 0.000) 2.673 11.271 ( 2.019 -3.496 0.000) 4.037 13.989 ( -3.741 6.480 0.000) 7.483 15.212 ( -0.120 0.207 0.000) 0.239 15.475 ( 2.565 -4.443 0.000) 5.130 ======================= Grid point 1096 (190/192) ======================= q-point: ( 0.27 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.980 ( 5.107 8.846 0.000) 10.214 3.485 ( -0.080 -0.139 0.000) 0.161 3.734 ( 11.031 19.105 0.000) 22.061 4.038 ( 6.130 10.618 0.000) 12.261 4.427 ( 1.471 2.548 0.000) 2.943 5.007 ( -3.306 -5.726 -0.000) 6.611 5.188 ( 0.794 1.375 0.000) 1.588 5.397 ( 1.240 2.148 0.000) 2.480 5.461 ( 0.241 0.417 0.000) 0.482 9.927 ( -3.979 -6.891 0.000) 7.957 10.914 ( 0.955 1.654 0.000) 1.909 11.339 ( -3.970 -6.876 0.000) 7.939 13.971 ( 4.383 7.592 0.000) 8.767 15.216 ( 0.046 0.080 0.000) 0.093 15.490 ( -3.104 -5.377 -0.000) 6.208 ======================= Grid point 1098 (191/192) ======================= q-point: ( 0.33 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.133 ( 0.543 9.075 0.324) 9.097 3.444 ( -0.326 -4.206 -0.986) 4.332 4.021 ( -4.855 22.561 3.319) 23.315 4.216 ( 1.859 6.898 -3.034) 7.762 4.537 ( 10.243 1.655 1.069) 10.431 4.807 ( -9.201 -9.208 -0.780) 13.041 5.213 ( 0.151 1.196 -0.196) 1.221 5.416 ( 0.237 0.470 0.603) 0.801 5.486 ( 4.469 -5.989 -0.434) 7.485 9.824 ( -0.969 -3.745 0.020) 3.868 10.973 ( 0.795 4.579 -0.098) 4.649 11.213 ( -1.558 -6.275 -0.143) 6.467 14.086 ( 0.306 5.577 0.093) 5.586 15.228 ( -0.072 1.860 -0.875) 2.057 15.396 ( -0.238 -5.673 0.997) 5.765 ======================= Grid point 1128 (192/192) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.311 ( -3.550 -7.100 0.000) 7.938 3.311 ( 3.550 7.100 0.000) 7.938 4.292 ( -0.000 -0.000 -0.000) 0.000 4.372 ( 0.000 -0.000 0.000) 0.000 4.578 ( -2.941 -5.883 0.000) 6.577 4.578 ( 2.941 5.883 0.000) 6.577 5.227 ( -0.000 -0.000 0.000) 0.000 5.420 ( -0.134 -0.267 0.000) 0.299 5.420 ( 0.134 0.267 0.000) 0.299 9.784 ( -0.000 -0.000 0.000) 0.000 11.085 ( -2.689 -5.378 0.000) 6.013 11.085 ( 2.689 5.378 0.000) 6.013 14.146 ( -0.000 -0.000 0.000) 0.000 15.292 ( -1.904 -3.808 0.000) 4.258 15.292 ( 1.904 3.808 0.000) 4.258 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/27000 10.0 3521.006 3521.006 4570.494 -0.000 -0.000 -0.000 3/27000 20.0 1295.401 1295.401 1334.687 -0.000 -0.000 -0.000 3/27000 30.0 500.145 500.145 425.440 -0.000 -0.000 -0.000 3/27000 40.0 265.426 265.426 201.834 -0.000 -0.000 -0.000 3/27000 50.0 178.764 178.764 126.617 -0.000 -0.000 -0.000 3/27000 60.0 136.386 136.386 92.455 -0.000 -0.000 -0.000 3/27000 70.0 110.925 110.925 73.218 -0.000 -0.000 -0.000 3/27000 80.0 93.383 93.383 60.660 -0.000 -0.000 -0.000 3/27000 90.0 80.257 80.257 51.639 -0.000 -0.000 -0.000 3/27000 100.0 69.975 69.975 44.775 -0.000 -0.000 -0.000 3/27000 110.0 61.716 61.716 39.369 -0.000 -0.000 -0.000 3/27000 120.0 54.977 54.977 35.017 -0.000 -0.000 -0.000 3/27000 130.0 49.415 49.415 31.459 -0.000 -0.000 -0.000 3/27000 140.0 44.777 44.777 28.512 -0.000 -0.000 -0.000 3/27000 150.0 40.873 40.873 26.041 -0.000 -0.000 -0.000 3/27000 160.0 37.557 37.557 23.949 -0.000 -0.000 -0.000 3/27000 170.0 34.716 34.716 22.159 -0.000 -0.000 -0.000 3/27000 180.0 32.260 32.260 20.615 -0.000 -0.000 -0.000 3/27000 190.0 30.122 30.122 19.270 -0.000 -0.000 -0.000 3/27000 200.0 28.246 28.246 18.090 -0.000 -0.000 -0.000 3/27000 210.0 26.589 26.589 17.048 -0.000 -0.000 -0.000 3/27000 220.0 25.117 25.117 16.120 -0.000 -0.000 -0.000 3/27000 230.0 23.800 23.800 15.291 -0.000 -0.000 -0.000 3/27000 240.0 22.616 22.616 14.544 -0.000 -0.000 -0.000 3/27000 250.0 21.546 21.546 13.869 -0.000 -0.000 -0.000 3/27000 260.0 20.575 20.575 13.255 -0.000 -0.000 -0.000 3/27000 270.0 19.689 19.689 12.695 -0.000 -0.000 -0.000 3/27000 280.0 18.879 18.879 12.182 -0.000 -0.000 -0.000 3/27000 290.0 18.134 18.134 11.709 -0.000 -0.000 -0.000 3/27000 300.0 17.448 17.448 11.274 -0.000 -0.000 -0.000 3/27000 310.0 16.813 16.813 10.870 -0.000 -0.000 -0.000 3/27000 320.0 16.224 16.224 10.496 -0.000 -0.000 -0.000 3/27000 330.0 15.676 15.676 10.147 -0.000 -0.000 -0.000 3/27000 340.0 15.165 15.165 9.821 -0.000 -0.000 -0.000 3/27000 350.0 14.688 14.688 9.517 -0.000 -0.000 -0.000 3/27000 360.0 14.240 14.240 9.231 -0.000 -0.000 -0.000 3/27000 370.0 13.820 13.820 8.962 -0.000 -0.000 -0.000 3/27000 380.0 13.424 13.424 8.709 -0.000 -0.000 -0.000 3/27000 390.0 13.052 13.052 8.471 -0.000 -0.000 -0.000 3/27000 400.0 12.700 12.700 8.245 -0.000 -0.000 -0.000 3/27000 410.0 12.367 12.367 8.032 -0.000 -0.000 -0.000 3/27000 420.0 12.051 12.051 7.830 -0.000 -0.000 -0.000 3/27000 430.0 11.752 11.752 7.638 -0.000 -0.000 -0.000 3/27000 440.0 11.468 11.468 7.455 -0.000 -0.000 -0.000 3/27000 450.0 11.197 11.197 7.281 -0.000 -0.000 -0.000 3/27000 460.0 10.939 10.939 7.115 -0.000 -0.000 -0.000 3/27000 470.0 10.694 10.694 6.957 -0.000 -0.000 -0.000 3/27000 480.0 10.459 10.459 6.806 -0.000 -0.000 -0.000 3/27000 490.0 10.235 10.235 6.662 -0.000 -0.000 -0.000 3/27000 500.0 10.020 10.020 6.523 -0.000 -0.000 -0.000 3/27000 510.0 9.814 9.814 6.391 -0.000 -0.000 -0.000 3/27000 520.0 9.617 9.617 6.264 -0.000 -0.000 -0.000 3/27000 530.0 9.428 9.428 6.141 -0.000 -0.000 -0.000 3/27000 540.0 9.246 9.246 6.024 -0.000 -0.000 -0.000 3/27000 550.0 9.071 9.071 5.911 -0.000 -0.000 -0.000 3/27000 560.0 8.903 8.903 5.803 -0.000 -0.000 -0.000 3/27000 570.0 8.741 8.741 5.698 -0.000 -0.000 -0.000 3/27000 580.0 8.585 8.585 5.597 -0.000 -0.000 -0.000 3/27000 590.0 8.435 8.435 5.500 -0.000 -0.000 -0.000 3/27000 600.0 8.290 8.290 5.406 -0.000 -0.000 -0.000 3/27000 610.0 8.150 8.150 5.315 -0.000 -0.000 -0.000 3/27000 620.0 8.015 8.015 5.228 -0.000 -0.000 -0.000 3/27000 630.0 7.884 7.884 5.143 -0.000 -0.000 -0.000 3/27000 640.0 7.757 7.757 5.061 -0.000 -0.000 -0.000 3/27000 650.0 7.635 7.635 4.982 -0.000 -0.000 -0.000 3/27000 660.0 7.516 7.516 4.905 -0.000 -0.000 -0.000 3/27000 670.0 7.401 7.401 4.831 -0.000 -0.000 -0.000 3/27000 680.0 7.290 7.290 4.758 -0.000 -0.000 -0.000 3/27000 690.0 7.182 7.182 4.688 -0.000 -0.000 -0.000 3/27000 700.0 7.077 7.077 4.620 -0.000 -0.000 -0.000 3/27000 710.0 6.975 6.975 4.554 -0.000 -0.000 -0.000 3/27000 720.0 6.876 6.876 4.490 -0.000 -0.000 -0.000 3/27000 730.0 6.780 6.780 4.428 -0.000 -0.000 -0.000 3/27000 740.0 6.687 6.687 4.367 -0.000 -0.000 -0.000 3/27000 750.0 6.596 6.596 4.308 -0.000 -0.000 -0.000 3/27000 760.0 6.508 6.508 4.251 -0.000 -0.000 -0.000 3/27000 770.0 6.422 6.422 4.195 -0.000 -0.000 -0.000 3/27000 780.0 6.338 6.338 4.141 -0.000 -0.000 -0.000 3/27000 790.0 6.257 6.257 4.088 -0.000 -0.000 -0.000 3/27000 800.0 6.177 6.177 4.036 -0.000 -0.000 -0.000 3/27000 810.0 6.100 6.100 3.986 -0.000 -0.000 -0.000 3/27000 820.0 6.025 6.025 3.937 -0.000 -0.000 -0.000 3/27000 830.0 5.951 5.951 3.889 -0.000 -0.000 -0.000 3/27000 840.0 5.879 5.879 3.842 -0.000 -0.000 -0.000 3/27000 850.0 5.809 5.809 3.797 -0.000 -0.000 -0.000 3/27000 860.0 5.741 5.741 3.752 -0.000 -0.000 -0.000 3/27000 870.0 5.674 5.674 3.709 -0.000 -0.000 -0.000 3/27000 880.0 5.609 5.609 3.666 -0.000 -0.000 -0.000 3/27000 890.0 5.545 5.545 3.625 -0.000 -0.000 -0.000 3/27000 900.0 5.483 5.483 3.584 -0.000 -0.000 -0.000 3/27000 910.0 5.422 5.422 3.545 -0.000 -0.000 -0.000 3/27000 920.0 5.363 5.363 3.506 -0.000 -0.000 -0.000 3/27000 930.0 5.304 5.304 3.468 -0.000 -0.000 -0.000 3/27000 940.0 5.247 5.247 3.431 -0.000 -0.000 -0.000 3/27000 950.0 5.192 5.192 3.395 -0.000 -0.000 -0.000 3/27000 960.0 5.137 5.137 3.359 -0.000 -0.000 -0.000 3/27000 970.0 5.084 5.084 3.325 -0.000 -0.000 -0.000 3/27000 980.0 5.031 5.031 3.290 -0.000 -0.000 -0.000 3/27000 990.0 4.980 4.980 3.257 -0.000 -0.000 -0.000 3/27000 1000.0 4.930 4.930 3.224 -0.000 -0.000 -0.000 3/27000 Thermal conductivity related properties were written into "kappa-m15158.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:16:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|