----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 01:27:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 216 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.795649981492207 0.000000000000000 0.000000000000000 b -1.897824990746103 3.287129307846185 0.000000000000000 c 0.000000000000000 0.000000000000000 6.738867150000000 Atomic positions (fractional): *1 Dy 0.66666666666667 0.33333333333333 0.70940888826755 162.500 2 Dy 0.33333333333333 0.66666666666667 0.29059111173245 162.500 *3 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 *4 O 0.66666666666667 0.33333333333333 0.37415548191274 15.999 5 O 0.33333333333333 0.66666666666667 0.62584451808726 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.795649981492207 0.000000000000000 0.000000000000000 b -1.897824990746103 3.287129307846185 0.000000000000000 c 0.000000000000000 0.000000000000000 6.738867150000000 Atomic positions (fractional): *1 Dy 0.66666666666667 0.33333333333333 0.70940888826755 162.500 > 1 2 Dy 0.33333333333333 0.66666666666667 0.29059111173245 162.500 > 2 *3 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 3 *4 O 0.66666666666667 0.33333333333333 0.37415548191274 15.999 > 4 5 O 0.33333333333333 0.66666666666667 0.62584451808726 15.999 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.386949944476621 0.000000000000000 0.000000000000000 b -5.693474972238309 9.861387923538555 0.000000000000000 c 0.000000000000000 0.000000000000000 13.477734300000000 Atomic positions (fractional): *1 Dy 0.22222222222222 0.11111111111111 0.35470444413377 162.500 > 1 2 Dy 0.55555555555556 0.11111111111111 0.35470444413377 162.500 > 1 3 Dy 0.88888888888889 0.11111111111111 0.35470444413377 162.500 > 1 4 Dy 0.22222222222222 0.44444444444444 0.35470444413377 162.500 > 1 5 Dy 0.55555555555556 0.44444444444444 0.35470444413377 162.500 > 1 6 Dy 0.88888888888889 0.44444444444444 0.35470444413377 162.500 > 1 7 Dy 0.22222222222222 0.77777777777778 0.35470444413377 162.500 > 1 8 Dy 0.55555555555556 0.77777777777778 0.35470444413377 162.500 > 1 9 Dy 0.88888888888889 0.77777777777778 0.35470444413377 162.500 > 1 10 Dy 0.22222222222222 0.11111111111111 0.85470444413377 162.500 > 1 11 Dy 0.55555555555556 0.11111111111111 0.85470444413377 162.500 > 1 12 Dy 0.88888888888889 0.11111111111111 0.85470444413377 162.500 > 1 13 Dy 0.22222222222222 0.44444444444444 0.85470444413377 162.500 > 1 14 Dy 0.55555555555556 0.44444444444444 0.85470444413377 162.500 > 1 15 Dy 0.88888888888889 0.44444444444444 0.85470444413377 162.500 > 1 16 Dy 0.22222222222222 0.77777777777778 0.85470444413377 162.500 > 1 17 Dy 0.55555555555556 0.77777777777778 0.85470444413377 162.500 > 1 18 Dy 0.88888888888889 0.77777777777778 0.85470444413377 162.500 > 1 19 Dy 0.11111111111111 0.22222222222222 0.14529555586623 162.500 > 2 20 Dy 0.44444444444444 0.22222222222222 0.14529555586623 162.500 > 2 21 Dy 0.77777777777778 0.22222222222222 0.14529555586623 162.500 > 2 22 Dy 0.11111111111111 0.55555555555556 0.14529555586623 162.500 > 2 23 Dy 0.44444444444444 0.55555555555556 0.14529555586623 162.500 > 2 24 Dy 0.77777777777778 0.55555555555556 0.14529555586623 162.500 > 2 25 Dy 0.11111111111111 0.88888888888889 0.14529555586623 162.500 > 2 26 Dy 0.44444444444444 0.88888888888889 0.14529555586623 162.500 > 2 27 Dy 0.77777777777778 0.88888888888889 0.14529555586623 162.500 > 2 28 Dy 0.11111111111111 0.22222222222222 0.64529555586623 162.500 > 2 29 Dy 0.44444444444444 0.22222222222222 0.64529555586623 162.500 > 2 30 Dy 0.77777777777778 0.22222222222222 0.64529555586623 162.500 > 2 31 Dy 0.11111111111111 0.55555555555556 0.64529555586623 162.500 > 2 32 Dy 0.44444444444444 0.55555555555556 0.64529555586623 162.500 > 2 33 Dy 0.77777777777778 0.55555555555556 0.64529555586623 162.500 > 2 34 Dy 0.11111111111111 0.88888888888889 0.64529555586623 162.500 > 2 35 Dy 0.44444444444444 0.88888888888889 0.64529555586623 162.500 > 2 36 Dy 0.77777777777778 0.88888888888889 0.64529555586623 162.500 > 2 *37 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 3 38 Se 0.33333333333333 0.00000000000000 0.00000000000000 78.960 > 3 39 Se 0.66666666666667 0.00000000000000 0.00000000000000 78.960 > 3 40 Se 0.00000000000000 0.33333333333333 0.00000000000000 78.960 > 3 41 Se 0.33333333333333 0.33333333333333 0.00000000000000 78.960 > 3 42 Se 0.66666666666667 0.33333333333333 0.00000000000000 78.960 > 3 43 Se 0.00000000000000 0.66666666666667 0.00000000000000 78.960 > 3 44 Se 0.33333333333333 0.66666666666667 0.00000000000000 78.960 > 3 45 Se 0.66666666666667 0.66666666666667 0.00000000000000 78.960 > 3 46 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 3 47 Se 0.33333333333333 0.00000000000000 0.50000000000000 78.960 > 3 48 Se 0.66666666666667 0.00000000000000 0.50000000000000 78.960 > 3 49 Se 0.00000000000000 0.33333333333333 0.50000000000000 78.960 > 3 50 Se 0.33333333333333 0.33333333333333 0.50000000000000 78.960 > 3 51 Se 0.66666666666667 0.33333333333333 0.50000000000000 78.960 > 3 52 Se 0.00000000000000 0.66666666666667 0.50000000000000 78.960 > 3 53 Se 0.33333333333333 0.66666666666667 0.50000000000000 78.960 > 3 54 Se 0.66666666666667 0.66666666666667 0.50000000000000 78.960 > 3 *55 O 0.22222222222222 0.11111111111111 0.18707774095637 15.999 > 4 56 O 0.55555555555556 0.11111111111111 0.18707774095637 15.999 > 4 57 O 0.88888888888889 0.11111111111111 0.18707774095637 15.999 > 4 58 O 0.22222222222222 0.44444444444444 0.18707774095637 15.999 > 4 59 O 0.55555555555556 0.44444444444444 0.18707774095637 15.999 > 4 60 O 0.88888888888889 0.44444444444444 0.18707774095637 15.999 > 4 61 O 0.22222222222222 0.77777777777778 0.18707774095637 15.999 > 4 62 O 0.55555555555556 0.77777777777778 0.18707774095637 15.999 > 4 63 O 0.88888888888889 0.77777777777778 0.18707774095637 15.999 > 4 64 O 0.22222222222222 0.11111111111111 0.68707774095637 15.999 > 4 65 O 0.55555555555556 0.11111111111111 0.68707774095637 15.999 > 4 66 O 0.88888888888889 0.11111111111111 0.68707774095637 15.999 > 4 67 O 0.22222222222222 0.44444444444444 0.68707774095637 15.999 > 4 68 O 0.55555555555556 0.44444444444444 0.68707774095637 15.999 > 4 69 O 0.88888888888889 0.44444444444444 0.68707774095637 15.999 > 4 70 O 0.22222222222222 0.77777777777778 0.68707774095637 15.999 > 4 71 O 0.55555555555556 0.77777777777778 0.68707774095637 15.999 > 4 72 O 0.88888888888889 0.77777777777778 0.68707774095637 15.999 > 4 73 O 0.11111111111111 0.22222222222222 0.31292225904363 15.999 > 5 74 O 0.44444444444444 0.22222222222222 0.31292225904363 15.999 > 5 75 O 0.77777777777778 0.22222222222222 0.31292225904363 15.999 > 5 76 O 0.11111111111111 0.55555555555556 0.31292225904363 15.999 > 5 77 O 0.44444444444444 0.55555555555556 0.31292225904363 15.999 > 5 78 O 0.77777777777778 0.55555555555556 0.31292225904363 15.999 > 5 79 O 0.11111111111111 0.88888888888889 0.31292225904363 15.999 > 5 80 O 0.44444444444444 0.88888888888889 0.31292225904363 15.999 > 5 81 O 0.77777777777778 0.88888888888889 0.31292225904363 15.999 > 5 82 O 0.11111111111111 0.22222222222222 0.81292225904363 15.999 > 5 83 O 0.44444444444444 0.22222222222222 0.81292225904363 15.999 > 5 84 O 0.77777777777778 0.22222222222222 0.81292225904363 15.999 > 5 85 O 0.11111111111111 0.55555555555556 0.81292225904363 15.999 > 5 86 O 0.44444444444444 0.55555555555556 0.81292225904363 15.999 > 5 87 O 0.77777777777778 0.55555555555556 0.81292225904363 15.999 > 5 88 O 0.11111111111111 0.88888888888889 0.81292225904363 15.999 > 5 89 O 0.44444444444444 0.88888888888889 0.81292225904363 15.999 > 5 90 O 0.77777777777778 0.88888888888889 0.81292225904363 15.999 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.7971685 -0.0000000 0.0000000 0.0000000 5.7971685 0.0000000 0.0000000 0.0000000 5.6461407 -------------------------- Born effective charges -------------------------- 1 Dy 3.7078374 0.0000000 0.0000000 0.0000000 3.7078374 0.0000000 0.0000000 0.0000000 4.0820080 2 Dy 3.7078374 0.0000000 0.0000000 0.0000000 3.7078374 0.0000000 0.0000000 0.0000000 4.0820080 3 Se -2.0766577 -0.0000000 0.0000000 0.0000000 -2.0766577 0.0000000 0.0000000 0.0000000 -2.2705857 4 O -2.6695085 -0.0000000 0.0000000 0.0000000 -2.6695085 0.0000000 0.0000000 0.0000000 -2.9467152 5 O -2.6695085 -0.0000000 0.0000000 0.0000000 -2.6695085 0.0000000 0.0000000 0.0000000 -2.9467152 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 270/270 Permutation basis: 2400/2400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 224 Number of blocks in projector: 198 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (224, 218), data: False |-- (56, 53), data: True |-- (66, 66), data: True |-- (102, 99), data: True ----- Solver_atoms: 1 -- 90 / 90 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.103 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.109 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) 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 (xx) 0.00000000 (xx) 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 2026-01-09 01:27:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 01:27:22]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.795649981492207 0.000000000000000 0.000000000000000 b -1.897824990746103 3.287129307846185 0.000000000000000 c 0.000000000000000 0.000000000000000 6.738867150000000 Atomic positions (fractional): 1 Dy 0.66666666666667 0.33333333333333 0.70940888826755 162.500 2 Dy 0.33333333333333 0.66666666666667 0.29059111173245 162.500 3 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 4 O 0.66666666666667 0.33333333333333 0.37415548191274 15.999 5 O 0.33333333333333 0.66666666666667 0.62584451808726 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.386949944476621 0.000000000000000 0.000000000000000 b -5.693474972238309 9.861387923538555 0.000000000000000 c 0.000000000000000 0.000000000000000 13.477734300000000 Atomic positions (fractional): 1 Dy 0.22222222222222 0.11111111111111 0.35470444413377 162.500 > 1 2 Dy 0.55555555555556 0.11111111111111 0.35470444413377 162.500 > 1 3 Dy 0.88888888888889 0.11111111111111 0.35470444413377 162.500 > 1 4 Dy 0.22222222222222 0.44444444444444 0.35470444413377 162.500 > 1 5 Dy 0.55555555555556 0.44444444444444 0.35470444413377 162.500 > 1 6 Dy 0.88888888888889 0.44444444444444 0.35470444413377 162.500 > 1 7 Dy 0.22222222222222 0.77777777777778 0.35470444413377 162.500 > 1 8 Dy 0.55555555555556 0.77777777777778 0.35470444413377 162.500 > 1 9 Dy 0.88888888888889 0.77777777777778 0.35470444413377 162.500 > 1 10 Dy 0.22222222222222 0.11111111111111 0.85470444413377 162.500 > 1 11 Dy 0.55555555555556 0.11111111111111 0.85470444413377 162.500 > 1 12 Dy 0.88888888888889 0.11111111111111 0.85470444413377 162.500 > 1 13 Dy 0.22222222222222 0.44444444444444 0.85470444413377 162.500 > 1 14 Dy 0.55555555555556 0.44444444444444 0.85470444413377 162.500 > 1 15 Dy 0.88888888888889 0.44444444444444 0.85470444413377 162.500 > 1 16 Dy 0.22222222222222 0.77777777777778 0.85470444413377 162.500 > 1 17 Dy 0.55555555555556 0.77777777777778 0.85470444413377 162.500 > 1 18 Dy 0.88888888888889 0.77777777777778 0.85470444413377 162.500 > 1 19 Dy 0.11111111111111 0.22222222222222 0.14529555586623 162.500 > 19 20 Dy 0.44444444444444 0.22222222222222 0.14529555586623 162.500 > 19 21 Dy 0.77777777777778 0.22222222222222 0.14529555586623 162.500 > 19 22 Dy 0.11111111111111 0.55555555555556 0.14529555586623 162.500 > 19 23 Dy 0.44444444444444 0.55555555555556 0.14529555586623 162.500 > 19 24 Dy 0.77777777777778 0.55555555555556 0.14529555586623 162.500 > 19 25 Dy 0.11111111111111 0.88888888888889 0.14529555586623 162.500 > 19 26 Dy 0.44444444444444 0.88888888888889 0.14529555586623 162.500 > 19 27 Dy 0.77777777777778 0.88888888888889 0.14529555586623 162.500 > 19 28 Dy 0.11111111111111 0.22222222222222 0.64529555586623 162.500 > 19 29 Dy 0.44444444444444 0.22222222222222 0.64529555586623 162.500 > 19 30 Dy 0.77777777777778 0.22222222222222 0.64529555586623 162.500 > 19 31 Dy 0.11111111111111 0.55555555555556 0.64529555586623 162.500 > 19 32 Dy 0.44444444444444 0.55555555555556 0.64529555586623 162.500 > 19 33 Dy 0.77777777777778 0.55555555555556 0.64529555586623 162.500 > 19 34 Dy 0.11111111111111 0.88888888888889 0.64529555586623 162.500 > 19 35 Dy 0.44444444444444 0.88888888888889 0.64529555586623 162.500 > 19 36 Dy 0.77777777777778 0.88888888888889 0.64529555586623 162.500 > 19 37 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 37 38 Se 0.33333333333333 0.00000000000000 0.00000000000000 78.960 > 37 39 Se 0.66666666666667 0.00000000000000 0.00000000000000 78.960 > 37 40 Se 0.00000000000000 0.33333333333333 0.00000000000000 78.960 > 37 41 Se 0.33333333333333 0.33333333333333 0.00000000000000 78.960 > 37 42 Se 0.66666666666667 0.33333333333333 0.00000000000000 78.960 > 37 43 Se 0.00000000000000 0.66666666666667 0.00000000000000 78.960 > 37 44 Se 0.33333333333333 0.66666666666667 0.00000000000000 78.960 > 37 45 Se 0.66666666666667 0.66666666666667 0.00000000000000 78.960 > 37 46 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 37 47 Se 0.33333333333333 0.00000000000000 0.50000000000000 78.960 > 37 48 Se 0.66666666666667 0.00000000000000 0.50000000000000 78.960 > 37 49 Se 0.00000000000000 0.33333333333333 0.50000000000000 78.960 > 37 50 Se 0.33333333333333 0.33333333333333 0.50000000000000 78.960 > 37 51 Se 0.66666666666667 0.33333333333333 0.50000000000000 78.960 > 37 52 Se 0.00000000000000 0.66666666666667 0.50000000000000 78.960 > 37 53 Se 0.33333333333333 0.66666666666667 0.50000000000000 78.960 > 37 54 Se 0.66666666666667 0.66666666666667 0.50000000000000 78.960 > 37 55 O 0.22222222222222 0.11111111111111 0.18707774095637 15.999 > 55 56 O 0.55555555555556 0.11111111111111 0.18707774095637 15.999 > 55 57 O 0.88888888888889 0.11111111111111 0.18707774095637 15.999 > 55 58 O 0.22222222222222 0.44444444444444 0.18707774095637 15.999 > 55 59 O 0.55555555555556 0.44444444444444 0.18707774095637 15.999 > 55 60 O 0.88888888888889 0.44444444444444 0.18707774095637 15.999 > 55 61 O 0.22222222222222 0.77777777777778 0.18707774095637 15.999 > 55 62 O 0.55555555555556 0.77777777777778 0.18707774095637 15.999 > 55 63 O 0.88888888888889 0.77777777777778 0.18707774095637 15.999 > 55 64 O 0.22222222222222 0.11111111111111 0.68707774095637 15.999 > 55 65 O 0.55555555555556 0.11111111111111 0.68707774095637 15.999 > 55 66 O 0.88888888888889 0.11111111111111 0.68707774095637 15.999 > 55 67 O 0.22222222222222 0.44444444444444 0.68707774095637 15.999 > 55 68 O 0.55555555555556 0.44444444444444 0.68707774095637 15.999 > 55 69 O 0.88888888888889 0.44444444444444 0.68707774095637 15.999 > 55 70 O 0.22222222222222 0.77777777777778 0.68707774095637 15.999 > 55 71 O 0.55555555555556 0.77777777777778 0.68707774095637 15.999 > 55 72 O 0.88888888888889 0.77777777777778 0.68707774095637 15.999 > 55 73 O 0.11111111111111 0.22222222222222 0.31292225904363 15.999 > 73 74 O 0.44444444444444 0.22222222222222 0.31292225904363 15.999 > 73 75 O 0.77777777777778 0.22222222222222 0.31292225904363 15.999 > 73 76 O 0.11111111111111 0.55555555555556 0.31292225904363 15.999 > 73 77 O 0.44444444444444 0.55555555555556 0.31292225904363 15.999 > 73 78 O 0.77777777777778 0.55555555555556 0.31292225904363 15.999 > 73 79 O 0.11111111111111 0.88888888888889 0.31292225904363 15.999 > 73 80 O 0.44444444444444 0.88888888888889 0.31292225904363 15.999 > 73 81 O 0.77777777777778 0.88888888888889 0.31292225904363 15.999 > 73 82 O 0.11111111111111 0.22222222222222 0.81292225904363 15.999 > 73 83 O 0.44444444444444 0.22222222222222 0.81292225904363 15.999 > 73 84 O 0.77777777777778 0.22222222222222 0.81292225904363 15.999 > 73 85 O 0.11111111111111 0.55555555555556 0.81292225904363 15.999 > 73 86 O 0.44444444444444 0.55555555555556 0.81292225904363 15.999 > 73 87 O 0.77777777777778 0.55555555555556 0.81292225904363 15.999 > 73 88 O 0.11111111111111 0.88888888888889 0.81292225904363 15.999 > 73 89 O 0.44444444444444 0.88888888888889 0.81292225904363 15.999 > 73 90 O 0.77777777777778 0.88888888888889 0.81292225904363 15.999 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.7971685 -0.0000000 0.0000000 0.0000000 5.7971685 0.0000000 0.0000000 0.0000000 5.6461407 -------------------------- Born effective charges -------------------------- 1 Dy 3.7078374 0.0000000 0.0000000 0.0000000 3.7078374 0.0000000 0.0000000 0.0000000 4.0820080 2 Dy 3.7078374 0.0000000 0.0000000 0.0000000 3.7078374 0.0000000 0.0000000 0.0000000 4.0820080 3 Se -2.0766577 -0.0000000 0.0000000 0.0000000 -2.0766577 0.0000000 0.0000000 0.0000000 -2.2705857 4 O -2.6695085 -0.0000000 0.0000000 0.0000000 -2.6695085 0.0000000 0.0000000 0.0000000 -2.9467152 5 O -2.6695085 -0.0000000 0.0000000 0.0000000 -2.6695085 0.0000000 0.0000000 0.0000000 -2.9467152 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 01:27:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 01:27:27]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.795649981492207 0.000000000000000 0.000000000000000 b -1.897824990746103 3.287129307846185 0.000000000000000 c 0.000000000000000 0.000000000000000 6.738867150000000 Atomic positions (fractional): 1 Dy 0.66666666666667 0.33333333333333 0.70940888826755 162.500 2 Dy 0.33333333333333 0.66666666666667 0.29059111173245 162.500 3 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 4 O 0.66666666666667 0.33333333333333 0.37415548191274 15.999 5 O 0.33333333333333 0.66666666666667 0.62584451808726 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.386949944476621 0.000000000000000 0.000000000000000 b -5.693474972238309 9.861387923538555 0.000000000000000 c 0.000000000000000 0.000000000000000 13.477734300000000 Atomic positions (fractional): 1 Dy 0.22222222222222 0.11111111111111 0.35470444413377 162.500 > 1 2 Dy 0.55555555555556 0.11111111111111 0.35470444413377 162.500 > 1 3 Dy 0.88888888888889 0.11111111111111 0.35470444413377 162.500 > 1 4 Dy 0.22222222222222 0.44444444444444 0.35470444413377 162.500 > 1 5 Dy 0.55555555555556 0.44444444444444 0.35470444413377 162.500 > 1 6 Dy 0.88888888888889 0.44444444444444 0.35470444413377 162.500 > 1 7 Dy 0.22222222222222 0.77777777777778 0.35470444413377 162.500 > 1 8 Dy 0.55555555555556 0.77777777777778 0.35470444413377 162.500 > 1 9 Dy 0.88888888888889 0.77777777777778 0.35470444413377 162.500 > 1 10 Dy 0.22222222222222 0.11111111111111 0.85470444413377 162.500 > 1 11 Dy 0.55555555555556 0.11111111111111 0.85470444413377 162.500 > 1 12 Dy 0.88888888888889 0.11111111111111 0.85470444413377 162.500 > 1 13 Dy 0.22222222222222 0.44444444444444 0.85470444413377 162.500 > 1 14 Dy 0.55555555555556 0.44444444444444 0.85470444413377 162.500 > 1 15 Dy 0.88888888888889 0.44444444444444 0.85470444413377 162.500 > 1 16 Dy 0.22222222222222 0.77777777777778 0.85470444413377 162.500 > 1 17 Dy 0.55555555555556 0.77777777777778 0.85470444413377 162.500 > 1 18 Dy 0.88888888888889 0.77777777777778 0.85470444413377 162.500 > 1 19 Dy 0.11111111111111 0.22222222222222 0.14529555586623 162.500 > 19 20 Dy 0.44444444444444 0.22222222222222 0.14529555586623 162.500 > 19 21 Dy 0.77777777777778 0.22222222222222 0.14529555586623 162.500 > 19 22 Dy 0.11111111111111 0.55555555555556 0.14529555586623 162.500 > 19 23 Dy 0.44444444444444 0.55555555555556 0.14529555586623 162.500 > 19 24 Dy 0.77777777777778 0.55555555555556 0.14529555586623 162.500 > 19 25 Dy 0.11111111111111 0.88888888888889 0.14529555586623 162.500 > 19 26 Dy 0.44444444444444 0.88888888888889 0.14529555586623 162.500 > 19 27 Dy 0.77777777777778 0.88888888888889 0.14529555586623 162.500 > 19 28 Dy 0.11111111111111 0.22222222222222 0.64529555586623 162.500 > 19 29 Dy 0.44444444444444 0.22222222222222 0.64529555586623 162.500 > 19 30 Dy 0.77777777777778 0.22222222222222 0.64529555586623 162.500 > 19 31 Dy 0.11111111111111 0.55555555555556 0.64529555586623 162.500 > 19 32 Dy 0.44444444444444 0.55555555555556 0.64529555586623 162.500 > 19 33 Dy 0.77777777777778 0.55555555555556 0.64529555586623 162.500 > 19 34 Dy 0.11111111111111 0.88888888888889 0.64529555586623 162.500 > 19 35 Dy 0.44444444444444 0.88888888888889 0.64529555586623 162.500 > 19 36 Dy 0.77777777777778 0.88888888888889 0.64529555586623 162.500 > 19 37 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 37 38 Se 0.33333333333333 0.00000000000000 0.00000000000000 78.960 > 37 39 Se 0.66666666666667 0.00000000000000 0.00000000000000 78.960 > 37 40 Se 0.00000000000000 0.33333333333333 0.00000000000000 78.960 > 37 41 Se 0.33333333333333 0.33333333333333 0.00000000000000 78.960 > 37 42 Se 0.66666666666667 0.33333333333333 0.00000000000000 78.960 > 37 43 Se 0.00000000000000 0.66666666666667 0.00000000000000 78.960 > 37 44 Se 0.33333333333333 0.66666666666667 0.00000000000000 78.960 > 37 45 Se 0.66666666666667 0.66666666666667 0.00000000000000 78.960 > 37 46 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 37 47 Se 0.33333333333333 0.00000000000000 0.50000000000000 78.960 > 37 48 Se 0.66666666666667 0.00000000000000 0.50000000000000 78.960 > 37 49 Se 0.00000000000000 0.33333333333333 0.50000000000000 78.960 > 37 50 Se 0.33333333333333 0.33333333333333 0.50000000000000 78.960 > 37 51 Se 0.66666666666667 0.33333333333333 0.50000000000000 78.960 > 37 52 Se 0.00000000000000 0.66666666666667 0.50000000000000 78.960 > 37 53 Se 0.33333333333333 0.66666666666667 0.50000000000000 78.960 > 37 54 Se 0.66666666666667 0.66666666666667 0.50000000000000 78.960 > 37 55 O 0.22222222222222 0.11111111111111 0.18707774095637 15.999 > 55 56 O 0.55555555555556 0.11111111111111 0.18707774095637 15.999 > 55 57 O 0.88888888888889 0.11111111111111 0.18707774095637 15.999 > 55 58 O 0.22222222222222 0.44444444444444 0.18707774095637 15.999 > 55 59 O 0.55555555555556 0.44444444444444 0.18707774095637 15.999 > 55 60 O 0.88888888888889 0.44444444444444 0.18707774095637 15.999 > 55 61 O 0.22222222222222 0.77777777777778 0.18707774095637 15.999 > 55 62 O 0.55555555555556 0.77777777777778 0.18707774095637 15.999 > 55 63 O 0.88888888888889 0.77777777777778 0.18707774095637 15.999 > 55 64 O 0.22222222222222 0.11111111111111 0.68707774095637 15.999 > 55 65 O 0.55555555555556 0.11111111111111 0.68707774095637 15.999 > 55 66 O 0.88888888888889 0.11111111111111 0.68707774095637 15.999 > 55 67 O 0.22222222222222 0.44444444444444 0.68707774095637 15.999 > 55 68 O 0.55555555555556 0.44444444444444 0.68707774095637 15.999 > 55 69 O 0.88888888888889 0.44444444444444 0.68707774095637 15.999 > 55 70 O 0.22222222222222 0.77777777777778 0.68707774095637 15.999 > 55 71 O 0.55555555555556 0.77777777777778 0.68707774095637 15.999 > 55 72 O 0.88888888888889 0.77777777777778 0.68707774095637 15.999 > 55 73 O 0.11111111111111 0.22222222222222 0.31292225904363 15.999 > 73 74 O 0.44444444444444 0.22222222222222 0.31292225904363 15.999 > 73 75 O 0.77777777777778 0.22222222222222 0.31292225904363 15.999 > 73 76 O 0.11111111111111 0.55555555555556 0.31292225904363 15.999 > 73 77 O 0.44444444444444 0.55555555555556 0.31292225904363 15.999 > 73 78 O 0.77777777777778 0.55555555555556 0.31292225904363 15.999 > 73 79 O 0.11111111111111 0.88888888888889 0.31292225904363 15.999 > 73 80 O 0.44444444444444 0.88888888888889 0.31292225904363 15.999 > 73 81 O 0.77777777777778 0.88888888888889 0.31292225904363 15.999 > 73 82 O 0.11111111111111 0.22222222222222 0.81292225904363 15.999 > 73 83 O 0.44444444444444 0.22222222222222 0.81292225904363 15.999 > 73 84 O 0.77777777777778 0.22222222222222 0.81292225904363 15.999 > 73 85 O 0.11111111111111 0.55555555555556 0.81292225904363 15.999 > 73 86 O 0.44444444444444 0.55555555555556 0.81292225904363 15.999 > 73 87 O 0.77777777777778 0.55555555555556 0.81292225904363 15.999 > 73 88 O 0.11111111111111 0.88888888888889 0.81292225904363 15.999 > 73 89 O 0.44444444444444 0.88888888888889 0.81292225904363 15.999 > 73 90 O 0.77777777777778 0.88888888888889 0.81292225904363 15.999 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.7971685 -0.0000000 0.0000000 0.0000000 5.7971685 0.0000000 0.0000000 0.0000000 5.6461407 -------------------------- Born effective charges -------------------------- 1 Dy 3.7078374 0.0000000 0.0000000 0.0000000 3.7078374 0.0000000 0.0000000 0.0000000 4.0820080 2 Dy 3.7078374 0.0000000 0.0000000 0.0000000 3.7078374 0.0000000 0.0000000 0.0000000 4.0820080 3 Se -2.0766577 -0.0000000 0.0000000 0.0000000 -2.0766577 0.0000000 0.0000000 0.0000000 -2.2705857 4 O -2.6695085 -0.0000000 0.0000000 0.0000000 -2.6695085 0.0000000 0.0000000 0.0000000 -2.9467152 5 O -2.6695085 -0.0000000 0.0000000 0.0000000 -2.6695085 0.0000000 0.0000000 0.0000000 -2.9467152 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 15 15 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.95, Number of G-points: 313, Lambda: 0.24 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/165) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 3.148 ( 0.000 0.000 0.000) 0.000 3.148 ( 0.000 0.000 0.000) 0.000 4.116 ( 0.000 0.000 0.000) 0.000 4.116 ( 0.000 0.000 0.000) 0.000 5.357 ( 0.000 0.000 0.000) 0.000 5.782 ( 0.000 0.000 0.000) 0.000 10.772 ( 0.000 0.000 0.000) 0.000 10.772 ( 0.000 0.000 0.000) 0.000 12.553 ( 0.000 0.000 0.000) 0.000 12.901 ( 0.000 0.000 0.000) 0.000 12.901 ( 0.000 0.000 0.000) 0.000 13.821 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/165) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.451 ( 19.490 11.253 4.283) 22.910 0.631 ( 26.522 15.312 2.135) 30.699 0.983 ( 41.622 24.031 -3.453) 48.185 3.166 ( 1.471 0.849 -1.708) 2.409 3.256 ( 8.895 5.135 1.603) 10.395 4.126 ( 0.935 0.540 0.712) 1.293 4.674 ( 0.713 0.412 -0.596) 1.016 5.338 ( -1.660 -0.958 -1.011) 2.167 5.744 ( -3.055 -1.764 -0.044) 3.528 10.745 ( -2.416 -1.395 -1.487) 3.162 12.146 ( -22.277 -12.862 6.438) 26.517 12.889 ( -0.915 -0.528 1.282) 1.661 13.257 ( 16.812 9.706 -31.568) 37.060 13.640 ( -11.611 -6.703 13.527) 19.045 14.719 ( 10.088 5.825 10.943) 15.983 ======================= Grid point 2 (3/165) ======================= q-point: ( 0.13 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( 20.164 11.642 4.088) 23.640 1.233 ( 24.707 14.264 1.814) 28.586 1.940 ( 39.935 23.056 -3.168) 46.221 3.213 ( 2.442 1.410 -3.581) 4.558 3.539 ( 14.599 8.429 3.707) 17.260 4.161 ( 2.096 1.210 1.549) 2.874 4.687 ( 0.087 0.050 -2.229) 2.231 5.283 ( -2.903 -1.676 -2.082) 3.946 5.651 ( -4.516 -2.607 -0.224) 5.219 10.653 ( -5.591 -3.228 -2.450) 6.906 11.642 ( -20.151 -11.634 2.797) 23.436 12.867 ( -0.699 -0.404 2.131) 2.279 13.186 ( -17.258 -9.964 -28.861) 35.073 13.737 ( 14.686 8.479 10.970) 20.197 14.965 ( 10.149 5.859 14.087) 18.324 ======================= Grid point 3 (4/165) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.392 ( 20.405 11.781 4.238) 23.939 1.782 ( 22.076 12.746 1.571) 25.540 2.839 ( 36.450 21.045 -1.798) 42.128 3.274 ( 2.643 1.526 -5.602) 6.379 3.898 ( 14.937 8.624 7.343) 18.746 4.226 ( 3.377 1.950 2.414) 4.586 4.670 ( -1.284 -0.741 -7.827) 7.967 5.210 ( -3.056 -1.764 -2.471) 4.308 5.553 ( -3.433 -1.982 -0.265) 3.973 10.477 ( -9.402 -5.429 -2.557) 11.154 11.222 ( -15.493 -8.945 -0.101) 17.890 12.747 ( -19.551 -11.288 -15.376) 27.314 12.867 ( 0.893 0.516 2.256) 2.481 14.045 ( 11.086 6.401 -0.102) 12.802 15.178 ( 7.903 4.563 14.701) 17.303 ======================= Grid point 4 (5/165) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.862 ( 19.463 11.237 4.925) 23.007 2.264 ( 19.044 10.995 1.872) 22.070 3.331 ( 2.132 1.231 -7.448) 7.845 3.614 ( 28.159 16.258 3.720) 32.728 4.169 ( 7.058 4.075 9.229) 12.313 4.317 ( 4.259 2.459 2.964) 5.742 4.676 ( 3.535 2.041 -18.396) 18.844 5.157 ( -0.960 -0.554 -1.121) 1.576 5.499 ( -1.233 -0.712 0.250) 1.445 10.218 ( -12.415 -7.168 -1.969) 14.470 10.922 ( -10.001 -5.774 -1.905) 11.704 12.285 ( -19.658 -11.350 -9.300) 24.530 12.911 ( 2.826 1.632 1.779) 3.717 14.256 ( 7.047 4.069 -3.316) 8.787 15.334 ( 5.390 3.112 14.125) 15.436 ======================= Grid point 5 (6/165) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.291 ( 16.861 9.734 5.871) 20.335 2.673 ( 15.933 9.199 3.089) 18.655 3.370 ( 1.085 0.627 -8.562) 8.653 3.943 ( -1.994 -1.151 12.885) 13.089 4.414 ( 17.215 9.939 -5.155) 20.536 4.418 ( 4.197 2.423 2.881) 5.638 4.815 ( 5.759 3.325 -15.232) 16.620 5.200 ( 5.396 3.115 -1.876) 6.507 5.490 ( 0.303 0.175 1.850) 1.883 9.916 ( -12.831 -7.408 -1.200) 14.864 10.755 ( -4.280 -2.471 -2.697) 5.630 11.834 ( -18.712 -10.804 -4.988) 22.175 12.991 ( 3.748 2.164 1.122) 4.471 14.383 ( 3.967 2.290 -4.373) 6.333 15.434 ( 3.258 1.881 12.152) 12.721 ======================= Grid point 6 (7/165) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.636 ( 12.276 7.088 6.086) 15.427 3.011 ( 12.935 7.468 4.863) 15.708 3.380 ( -0.241 -0.139 -8.061) 8.065 3.783 ( -8.956 -5.171 2.769) 10.706 4.505 ( 3.056 1.765 2.095) 4.104 4.757 ( 9.548 5.512 -2.259) 11.254 4.908 ( 3.274 1.891 -6.213) 7.273 5.383 ( 8.161 4.712 -7.812) 12.240 5.514 ( 2.062 1.190 5.436) 5.934 9.645 ( -9.752 -5.630 -0.596) 11.276 10.723 ( 1.640 0.947 -2.695) 3.293 11.419 ( -16.501 -9.527 -1.756) 19.134 13.074 ( 3.101 1.790 0.574) 3.627 14.449 ( 1.880 1.085 -3.638) 4.236 15.491 ( 1.680 0.970 8.373) 8.595 ======================= Grid point 7 (8/165) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.844 ( 4.905 2.832 3.202) 6.507 3.277 ( 9.226 5.327 4.983) 11.761 3.365 ( -0.644 -0.372 -3.918) 3.988 3.572 ( -8.186 -4.726 -2.797) 9.857 4.555 ( 1.116 0.644 0.767) 1.500 4.859 ( 1.140 0.658 -1.221) 1.796 4.988 ( 2.335 1.348 -0.935) 2.854 5.492 ( 1.515 0.874 -3.378) 3.804 5.596 ( 3.267 1.886 2.186) 4.360 9.484 ( -3.654 -2.110 -0.177) 4.223 10.831 ( 7.475 4.316 -1.988) 8.858 11.074 ( -12.660 -7.309 0.536) 14.628 13.127 ( 1.191 0.687 0.173) 1.386 14.476 ( 0.533 0.308 -1.410) 1.539 15.516 ( 0.513 0.296 3.002) 3.060 ======================= Grid point 16 (9/165) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( 11.774 20.393 0.000) 23.548 1.081 ( 14.682 25.430 0.000) 29.364 1.683 ( 23.209 40.199 0.000) 46.418 3.205 ( 1.668 2.888 0.000) 3.335 3.443 ( 7.388 12.797 0.000) 14.777 4.153 ( 1.253 2.170 0.000) 2.506 4.683 ( 0.141 0.245 0.000) 0.282 5.300 ( -1.550 -2.685 0.000) 3.100 5.679 ( -2.526 -4.375 0.000) 5.052 10.689 ( -2.467 -4.273 0.000) 4.934 11.779 ( -12.052 -20.874 0.000) 24.103 12.782 ( -3.876 -6.713 0.000) 7.752 13.402 ( -7.677 -13.297 0.000) 15.354 13.624 ( 10.914 18.903 0.000) 21.828 14.887 ( 5.464 9.463 0.000) 10.927 ======================= Grid point 17 (10/165) ======================= q-point: ( 0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.235 ( 15.250 18.891 2.165) 24.375 1.600 ( 17.221 20.501 0.945) 26.791 2.520 ( 28.961 32.273 -1.372) 43.384 3.274 ( 1.654 4.385 -2.887) 5.504 3.744 ( 12.015 10.906 3.297) 16.558 4.220 ( 2.405 4.933 1.336) 5.649 4.672 ( -0.727 -1.690 -2.863) 3.403 5.234 ( -2.409 -2.976 -1.360) 4.064 5.584 ( -3.098 -3.663 -0.157) 4.800 10.563 ( -6.260 -5.773 -1.416) 8.632 11.364 ( -13.528 -14.890 0.495) 20.123 12.620 ( -2.013 -17.270 -3.623) 17.761 13.131 ( -12.146 -1.391 -5.050) 13.227 13.982 ( 9.240 14.865 0.522) 17.511 15.074 ( 7.359 4.535 8.370) 12.032 ======================= Grid point 18 (11/165) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.698 ( 15.995 17.685 3.335) 24.078 2.087 ( 16.590 16.615 1.281) 23.514 3.315 ( 23.737 22.068 -0.359) 32.412 3.348 ( 4.727 8.190 -4.657) 10.541 4.035 ( 10.711 4.533 6.640) 13.392 4.337 ( 2.105 8.935 4.972) 10.440 4.639 ( 0.889 -2.030 -12.472) 12.668 5.166 ( -1.769 -2.381 -1.369) 3.267 5.511 ( -1.690 -2.011 -0.024) 2.627 10.350 ( -10.347 -7.256 -1.654) 12.745 11.024 ( -10.433 -10.166 -0.972) 14.599 12.333 ( -7.655 -21.749 -6.735) 24.021 12.995 ( -5.655 5.277 -0.081) 7.735 14.241 ( 4.633 12.301 -2.983) 13.479 15.230 ( 7.426 0.439 11.791) 13.941 ======================= Grid point 19 (12/165) ======================= q-point: ( 0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.142 ( 14.859 15.825 4.536) 22.177 2.515 ( 14.772 13.395 1.975) 20.039 3.392 ( -0.509 4.212 -7.202) 8.358 3.913 ( 11.204 11.139 11.726) 19.675 4.230 ( 11.581 5.383 -1.749) 12.890 4.423 ( 0.473 6.059 3.755) 7.144 4.737 ( 7.451 4.211 -17.153) 19.169 5.147 ( 2.135 -0.238 -0.464) 2.197 5.482 ( -0.040 -0.956 0.885) 1.304 10.065 ( -12.643 -7.991 -1.198) 15.005 10.797 ( -5.689 -6.379 -2.115) 8.805 11.945 ( -11.775 -19.643 -5.347) 23.518 13.008 ( -0.351 6.168 1.098) 6.275 14.399 ( 0.977 9.508 -4.869) 10.727 15.344 ( 6.532 -1.974 12.254) 14.026 ======================= Grid point 20 (13/165) ======================= q-point: ( 0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.526 ( 11.837 12.953 5.628) 18.427 2.876 ( 12.418 10.483 3.069) 16.538 3.407 ( -1.537 2.115 -7.265) 7.721 3.917 ( -8.402 0.251 6.816) 10.822 4.475 ( 4.005 3.655 2.457) 5.953 4.632 ( 12.796 10.229 -3.181) 16.688 4.873 ( 3.330 2.470 -9.556) 10.417 5.266 ( 8.999 3.061 -4.603) 10.561 5.487 ( 1.417 -0.461 3.255) 3.580 9.769 ( -11.529 -7.145 -0.657) 13.579 10.697 ( -0.146 -3.223 -2.550) 4.112 11.543 ( -12.612 -16.681 -2.741) 21.091 13.083 ( 1.044 6.389 0.884) 6.534 14.478 ( -1.027 6.520 -4.837) 8.183 15.422 ( 5.111 -2.874 10.084) 11.664 ======================= Grid point 21 (14/165) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.805 ( 6.574 9.128 5.238) 12.408 3.158 ( 9.564 6.355 2.778) 11.814 3.383 ( -1.881 -0.302 -4.168) 4.583 3.754 ( -11.138 3.702 -0.905) 11.772 4.555 ( 1.279 3.316 1.575) 3.887 4.844 ( 3.009 3.200 -1.848) 4.766 4.948 ( 3.648 1.824 -2.541) 4.805 5.439 ( 5.724 0.661 -7.522) 9.476 5.535 ( 4.454 0.733 5.447) 7.075 9.543 ( -6.808 -4.430 -0.275) 8.127 10.728 ( 5.937 -0.574 -2.288) 6.388 11.179 ( -11.029 -13.271 -0.386) 17.260 13.157 ( -0.291 6.125 0.456) 6.148 14.506 ( -1.618 4.089 -2.972) 5.308 15.467 ( 3.511 -3.113 5.673) 7.362 ======================= Grid point 22 (15/165) ======================= q-point: ( 0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.916 ( -2.300 3.984 -0.000) 4.601 3.296 ( 2.168 -3.755 0.000) 4.336 3.357 ( -0.687 1.189 0.000) 1.373 3.654 ( -6.535 11.318 -0.000) 13.069 4.584 ( -1.291 2.236 -0.000) 2.582 4.875 ( -0.537 0.930 -0.000) 1.074 4.996 ( 0.323 -0.559 -0.000) 0.646 5.481 ( 1.063 -1.841 -0.000) 2.125 5.597 ( 1.069 -1.852 0.000) 2.138 9.459 ( 0.229 -0.396 0.000) 0.458 10.868 ( 2.804 -4.857 0.000) 5.609 10.923 ( 1.711 -2.964 -0.000) 3.422 13.187 ( -2.882 4.993 -0.000) 5.765 14.511 ( -1.771 3.068 0.000) 3.542 15.482 ( 2.064 -3.575 -0.000) 4.128 ======================= Grid point 33 (16/165) ======================= q-point: ( 0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.649 ( 12.331 21.359 0.000) 24.663 2.026 ( 12.060 20.889 0.000) 24.120 3.196 ( 19.247 33.337 0.000) 38.494 3.373 ( 2.784 4.822 0.000) 5.568 3.953 ( 5.334 9.238 0.000) 10.667 4.372 ( 5.729 9.924 0.000) 11.459 4.616 ( -2.068 -3.583 0.000) 4.137 5.170 ( -1.798 -3.114 0.000) 3.595 5.516 ( -1.598 -2.768 0.000) 3.196 10.409 ( -5.525 -9.570 0.000) 11.050 11.067 ( -7.937 -13.747 0.000) 15.874 12.266 ( -10.087 -17.471 0.000) 20.173 13.088 ( -1.109 -1.921 0.000) 2.219 14.282 ( 7.846 13.590 0.000) 15.693 15.149 ( 1.697 2.939 0.000) 3.393 ======================= Grid point 34 (17/165) ======================= q-point: ( 0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.081 ( 12.782 19.431 1.673) 23.318 2.433 ( 12.179 17.160 0.688) 21.054 3.447 ( 0.211 4.257 -3.129) 5.288 3.828 ( 17.019 23.961 3.686) 29.621 4.119 ( 6.428 4.583 0.671) 7.923 4.510 ( -3.331 4.606 8.360) 10.110 4.638 ( 8.886 5.040 -13.536) 16.958 5.122 ( -0.321 -1.753 -0.164) 1.790 5.475 ( -0.647 -1.563 0.262) 1.712 10.175 ( -9.492 -10.111 -0.488) 13.877 10.824 ( -6.206 -9.217 -0.801) 11.141 11.908 ( -9.118 -20.031 -2.252) 22.123 13.079 ( -0.574 3.772 0.395) 3.835 14.507 ( 2.028 13.020 -3.606) 13.661 15.203 ( 4.685 -2.838 6.634) 8.603 ======================= Grid point 35 (18/165) ======================= q-point: ( 0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.476 ( 11.102 16.362 3.369) 20.058 2.796 ( 10.870 14.085 1.184) 17.831 3.459 ( -1.908 1.261 -4.243) 4.820 4.072 ( -4.759 7.394 8.511) 12.238 4.394 ( 12.070 7.594 -1.349) 14.323 4.568 ( 5.526 9.376 -0.918) 10.922 4.834 ( 5.265 4.693 -9.163) 11.563 5.154 ( 5.386 0.995 -1.200) 5.607 5.459 ( 0.525 -1.342 1.544) 2.112 9.889 ( -11.046 -9.466 -0.356) 14.552 10.671 ( -2.324 -5.929 -1.623) 6.572 11.544 ( -9.403 -19.311 -2.158) 21.587 13.141 ( 0.969 6.995 0.826) 7.110 14.613 ( -3.512 10.964 -6.084) 13.022 15.263 ( 7.145 -5.744 9.457) 13.171 ======================= Grid point 36 (19/165) ======================= q-point: ( 0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.790 ( 7.797 12.450 5.112) 15.554 3.089 ( 7.815 10.309 -0.061) 12.936 3.414 ( -2.428 -1.612 -2.552) 3.874 4.010 ( -10.017 9.242 1.170) 13.679 4.563 ( 3.304 5.012 2.326) 6.438 4.809 ( 6.719 6.896 -1.630) 9.765 4.915 ( 1.849 1.681 -4.275) 4.952 5.311 ( 8.984 1.133 -6.325) 11.046 5.471 ( 2.523 -1.156 4.343) 5.154 9.624 ( -8.689 -7.178 -0.155) 11.271 10.626 ( 2.877 -3.610 -1.934) 5.005 11.198 ( -8.834 -16.584 -0.864) 18.810 13.237 ( 0.406 8.560 0.754) 8.603 14.624 ( -5.218 7.433 -5.008) 10.371 15.329 ( 6.803 -5.874 7.370) 11.624 ======================= Grid point 37 (20/165) ======================= q-point: ( 0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.990 ( 1.913 8.752 4.254) 9.917 3.233 ( 1.545 0.194 -4.595) 4.852 3.384 ( -0.130 1.810 2.296) 2.927 3.940 ( -10.380 13.476 -1.027) 17.041 4.639 ( -0.521 4.873 1.014) 5.005 4.896 ( -0.070 2.166 -0.846) 2.326 4.969 ( 2.255 0.001 -0.725) 2.369 5.419 ( 3.693 -2.306 -3.566) 5.628 5.526 ( 4.284 -1.987 2.482) 5.335 9.464 ( -2.877 -3.420 -0.041) 4.469 10.697 ( 8.275 -2.627 -1.491) 8.809 10.915 ( -6.097 -11.978 0.485) 13.449 13.308 ( -2.515 8.352 0.311) 8.728 14.604 ( -4.007 5.433 -1.855) 7.001 15.373 ( 4.779 -5.969 2.670) 8.100 ======================= Grid point 49 (21/165) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.462 ( 10.172 17.618 0.000) 20.343 2.774 ( 9.359 16.210 0.000) 18.717 3.484 ( -0.426 -0.738 0.000) 0.852 4.215 ( 3.130 5.421 0.000) 6.260 4.258 ( 9.092 15.747 0.000) 18.184 4.578 ( 3.607 6.247 0.000) 7.214 4.803 ( 4.560 7.897 0.000) 9.119 5.111 ( 0.712 1.233 0.000) 1.424 5.447 ( -0.696 -1.206 0.000) 1.392 9.942 ( -7.256 -12.567 0.000) 14.511 10.661 ( -3.811 -6.601 0.000) 7.622 11.522 ( -10.442 -18.086 0.000) 20.883 13.170 ( 3.124 5.410 0.000) 6.247 14.738 ( 5.129 8.884 0.000) 10.259 15.134 ( -1.778 -3.079 0.000) 3.556 ======================= Grid point 50 (22/165) ======================= q-point: ( 0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.780 ( 8.048 13.216 2.082) 15.613 3.080 ( 7.715 13.704 -0.464) 15.733 3.431 ( -2.428 -3.526 -0.757) 4.348 4.264 ( -5.686 10.781 1.425) 12.272 4.513 ( 8.406 5.405 1.054) 10.049 4.771 ( 6.209 8.920 -1.051) 10.919 4.910 ( 1.607 2.653 -2.468) 3.964 5.188 ( 5.654 2.279 -2.100) 6.448 5.429 ( 0.420 -1.621 1.488) 2.240 9.686 ( -7.959 -10.221 -0.016) 12.954 10.565 ( -0.627 -4.278 -0.783) 4.394 11.177 ( -8.604 -16.652 -0.449) 18.749 13.296 ( 2.925 8.220 0.412) 8.735 14.823 ( -6.308 9.326 -5.922) 12.721 15.125 ( 7.421 -7.475 6.816) 12.546 ======================= Grid point 51 (23/165) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.011 ( 5.480 9.027 4.617) 11.525 3.262 ( -1.517 4.294 -7.721) 8.964 3.385 ( 2.106 1.496 4.497) 5.186 4.257 ( -8.844 13.940 -0.631) 16.521 4.680 ( 3.394 6.509 2.202) 7.664 4.906 ( 2.488 2.423 -0.896) 3.587 4.940 ( 0.377 0.800 -1.278) 1.554 5.311 ( 6.017 -0.895 -4.925) 7.827 5.434 ( 2.717 -2.742 3.478) 5.196 9.483 ( -4.794 -6.463 0.014) 8.047 10.557 ( 3.973 -2.943 -1.080) 5.061 10.891 ( -6.217 -13.316 0.086) 14.697 13.419 ( 0.488 9.013 0.441) 9.037 14.764 ( -7.452 6.175 -3.818) 10.404 15.197 ( 7.615 -6.835 4.421) 11.147 ======================= Grid point 52 (24/165) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.141 ( -2.971 5.146 -0.000) 5.942 3.204 ( 0.542 -0.940 0.000) 1.085 3.444 ( -1.725 2.988 -0.000) 3.451 4.248 ( -9.134 15.820 -0.000) 18.267 4.747 ( -3.155 5.465 -0.000) 6.310 4.933 ( -0.395 0.685 -0.000) 0.791 4.947 ( 0.843 -1.461 0.000) 1.686 5.357 ( 2.002 -3.468 -0.000) 4.004 5.452 ( 2.944 -5.099 0.000) 5.887 9.406 ( 1.304 -2.258 0.000) 2.607 10.614 ( 3.192 -5.529 0.000) 6.385 10.731 ( 3.182 -5.512 -0.000) 6.364 13.473 ( -4.195 7.266 -0.000) 8.390 14.725 ( -3.831 6.636 0.000) 7.663 15.231 ( 4.524 -7.835 0.000) 9.048 ======================= Grid point 66 (25/165) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.005 ( 5.208 9.021 0.000) 10.417 3.332 ( 5.994 10.383 0.000) 11.989 3.344 ( -2.527 -4.378 0.000) 5.055 4.451 ( 3.782 6.551 0.000) 7.565 4.652 ( 4.891 8.471 0.000) 9.782 4.891 ( 1.581 2.738 0.000) 3.161 4.948 ( 0.709 1.228 0.000) 1.418 5.241 ( 1.595 2.763 0.000) 3.190 5.394 ( -1.090 -1.889 0.000) 2.181 9.494 ( -4.736 -8.203 0.000) 9.472 10.507 ( -0.720 -1.247 0.000) 1.440 10.876 ( -7.392 -12.803 0.000) 14.784 13.462 ( 4.419 7.655 0.000) 8.839 14.973 ( -2.072 -3.589 0.000) 4.144 14.984 ( 1.672 2.895 0.000) 3.343 ======================= Grid point 67 (26/165) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.152 ( 3.733 4.897 2.355) 6.592 3.253 ( -3.889 -1.996 -2.984) 5.293 3.486 ( 1.733 5.053 0.852) 5.410 4.533 ( -4.933 12.458 -0.447) 13.406 4.815 ( 4.427 5.123 1.866) 7.023 4.896 ( -1.124 -1.712 -1.236) 2.392 4.963 ( -0.218 1.041 -0.086) 1.067 5.291 ( 2.556 -0.780 -2.209) 3.467 5.354 ( 0.841 -4.885 1.800) 5.274 9.374 ( -1.366 -3.946 0.007) 4.175 10.519 ( 2.847 -0.567 -0.300) 2.918 10.668 ( -3.348 -8.542 0.160) 9.176 13.580 ( 0.271 6.213 0.093) 6.220 14.872 ( -5.996 4.567 -1.446) 7.675 15.065 ( 5.857 -5.966 1.493) 8.492 ======================= Grid point 82 (27/165) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.217 ( -0.952 -1.648 0.000) 1.903 3.217 ( 0.952 1.648 0.000) 1.903 3.540 ( -0.000 -0.000 0.000) 0.000 4.745 ( -4.120 -7.136 0.000) 8.240 4.745 ( 4.120 7.136 0.000) 8.240 4.937 ( -0.000 -0.000 0.000) 0.000 4.973 ( -0.000 -0.000 0.000) 0.000 5.283 ( -0.149 -0.259 0.000) 0.299 5.283 ( 0.149 0.259 0.000) 0.299 9.333 ( -0.000 -0.000 0.000) 0.000 10.546 ( -1.759 -3.046 0.000) 3.517 10.546 ( 1.759 3.046 0.000) 3.517 13.647 ( -0.000 -0.000 0.000) 0.000 14.960 ( -2.224 -3.852 0.000) 4.448 14.960 ( 2.224 3.852 0.000) 4.448 ======================= Grid point 241 (28/165) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.642 ( 0.000 -0.000 29.682) 29.682 0.642 ( -0.000 -0.000 29.682) 29.682 1.040 ( -0.000 -0.000 48.452) 48.452 3.054 ( 0.000 0.000 -8.616) 8.616 3.054 ( 0.000 -0.000 -8.616) 8.616 4.136 ( 0.000 -0.000 1.683) 1.683 4.136 ( 0.000 0.000 1.683) 1.683 5.485 ( 0.000 0.000 -23.770) 23.770 6.713 ( 0.000 0.000 11.246) 11.246 10.816 ( 0.000 0.000 3.957) 3.957 10.816 ( 0.000 -0.000 3.957) 3.957 12.868 ( 0.000 0.000 -2.930) 2.930 12.868 ( 0.000 -0.000 -2.930) 2.930 13.818 ( -0.000 0.000 -0.287) 0.287 16.436 ( 0.000 0.000 1.212) 1.212 ======================= Grid point 242 (29/165) ======================= q-point: ( 0.07 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( 16.298 9.410 17.162) 25.470 0.834 ( 12.437 7.180 25.058) 28.881 1.464 ( 27.748 16.021 34.997) 47.449 3.041 ( 0.278 0.161 -9.630) 9.635 3.198 ( 10.465 6.042 -7.305) 14.120 4.157 ( 1.359 0.785 1.888) 2.455 4.323 ( 11.010 6.357 -8.873) 15.504 5.394 ( -7.279 -4.203 -18.465) 20.288 6.132 ( -25.279 -14.595 27.765) 40.286 10.757 ( -3.791 -2.189 2.568) 5.075 11.504 ( 25.635 14.800 -25.694) 39.197 12.724 ( -10.140 -5.855 -6.375) 13.332 12.883 ( 0.250 0.144 -1.751) 1.774 13.925 ( 6.894 3.980 2.526) 8.352 15.749 ( -29.916 -17.272 36.407) 50.187 ======================= Grid point 243 (30/165) ======================= q-point: ( 0.13 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( 16.654 9.615 18.780) 26.879 1.253 ( 23.748 13.711 3.860) 27.693 2.183 ( 32.464 18.743 21.577) 43.253 3.062 ( 1.385 0.800 -10.192) 10.317 3.517 ( 16.189 9.347 -6.019) 19.638 4.202 ( 2.455 1.418 1.912) 3.420 4.519 ( 4.935 2.849 -8.107) 9.910 5.210 ( -6.737 -3.890 -10.343) 12.942 5.748 ( -10.618 -6.130 10.269) 15.993 10.637 ( -6.531 -3.771 1.026) 7.611 11.626 ( -10.616 -6.129 -2.603) 12.532 12.496 ( -8.882 -5.128 -23.658) 25.786 12.886 ( 0.110 0.064 -0.464) 0.481 14.076 ( 6.059 3.498 10.826) 12.890 15.428 ( -1.538 -0.888 23.333) 23.400 ======================= Grid point 244 (31/165) ======================= q-point: ( 0.20 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( 18.466 10.661 14.081) 25.553 1.797 ( 22.195 12.814 1.123) 25.653 2.952 ( 32.656 18.854 10.615) 39.174 3.101 ( 1.848 1.067 -10.237) 10.457 3.921 ( 17.471 10.087 -6.385) 21.160 4.272 ( 3.502 2.022 1.676) 4.377 4.537 ( -3.277 -1.892 -2.382) 4.471 5.118 ( -1.291 -0.745 -6.279) 6.453 5.556 ( -6.052 -3.494 0.846) 7.040 10.448 ( -9.573 -5.527 -0.034) 11.054 11.263 ( -16.889 -9.751 4.551) 20.025 12.266 ( -11.135 -6.429 -23.904) 27.143 12.898 ( 1.093 0.631 0.466) 1.345 14.212 ( 5.385 3.109 10.500) 12.203 15.490 ( 4.526 2.613 13.033) 14.042 ======================= Grid point 245 (32/165) ======================= q-point: ( 0.27 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.031 ( 18.244 10.533 10.402) 23.495 2.284 ( 19.402 11.201 0.568) 22.410 3.146 ( 1.981 1.144 -9.469) 9.741 3.683 ( 28.900 16.685 1.738) 33.416 4.269 ( 6.957 4.017 -16.353) 18.219 4.361 ( 3.959 2.286 1.073) 4.696 4.427 ( -0.465 -0.268 12.210) 12.222 5.119 ( 0.997 0.576 -2.234) 2.514 5.475 ( -0.701 -0.404 -2.000) 2.157 10.193 ( -11.953 -6.901 -0.246) 13.805 10.913 ( -12.307 -7.105 1.272) 14.268 11.979 ( -13.215 -7.630 -16.644) 22.581 12.941 ( 2.546 1.470 0.795) 3.046 14.321 ( 3.865 2.231 7.158) 8.435 15.585 ( 3.096 1.788 8.630) 9.341 ======================= Grid point 246 (33/165) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.429 ( 15.168 8.757 6.300) 18.614 2.707 ( 16.752 9.672 0.143) 19.344 3.197 ( 2.500 1.443 -6.849) 7.432 4.031 ( -8.235 -4.754 -8.449) 12.720 4.376 ( 19.120 11.039 0.866) 22.095 4.450 ( 3.418 1.974 0.083) 3.948 4.626 ( 8.926 5.154 2.068) 10.513 5.174 ( 3.979 2.297 -0.401) 4.612 5.514 ( 3.638 2.100 0.861) 4.288 9.905 ( -12.155 -7.018 0.234) 14.037 10.702 ( -5.584 -3.224 -1.958) 6.739 11.657 ( -14.002 -8.084 -10.208) 19.121 13.012 ( 3.321 1.917 0.664) 3.892 14.397 ( 2.791 1.611 4.747) 5.738 15.625 ( 0.253 0.146 5.223) 5.231 ======================= Grid point 247 (34/165) ======================= q-point: ( 0.40 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.708 ( 7.992 4.614 -0.599) 9.248 3.069 ( 14.053 8.113 -0.469) 16.234 3.276 ( 4.587 2.648 -0.286) 5.304 3.750 ( -13.206 -7.625 -4.256) 15.832 4.513 ( 1.873 1.081 -1.235) 2.490 4.755 ( 8.215 4.743 -7.090) 11.843 4.802 ( 9.303 5.371 4.953) 11.829 5.292 ( 5.312 3.067 -0.634) 6.166 5.630 ( 5.832 3.367 5.690) 8.817 9.649 ( -9.172 -5.295 0.958) 10.634 10.653 ( 1.387 0.801 -3.509) 3.857 11.335 ( -13.232 -7.640 -5.540) 16.252 13.085 ( 2.731 1.577 0.369) 3.175 14.457 ( 2.473 1.428 3.957) 4.880 15.598 ( -2.415 -1.394 1.435) 3.136 ======================= Grid point 248 (35/165) ======================= q-point: ( 0.47 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.792 ( -0.539 -0.311 -7.086) 7.113 3.349 ( 7.352 4.245 -7.686) 11.452 3.406 ( 5.906 3.410 6.820) 9.645 3.456 ( -9.266 -5.350 2.481) 10.983 4.533 ( -0.276 -0.159 -2.751) 2.769 4.855 ( 2.874 1.659 -1.369) 3.590 4.983 ( 4.451 2.570 1.084) 5.253 5.390 ( 2.710 1.565 -2.205) 3.828 5.750 ( 3.418 1.974 8.799) 9.644 9.499 ( -3.278 -1.893 1.528) 4.082 10.760 ( 7.201 4.158 -4.618) 9.511 11.057 ( -9.764 -5.637 -1.574) 11.384 13.130 ( 0.902 0.521 0.097) 1.047 14.515 ( 2.427 1.401 4.645) 5.425 15.518 ( -4.324 -2.497 -2.780) 5.715 ======================= Grid point 249 (36/165) ======================= q-point: (-0.47 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.706 ( -6.459 -3.729 -8.148) 11.046 3.151 ( -11.566 -6.678 -8.431) 15.794 3.522 ( 3.564 2.058 9.205) 10.083 3.576 ( 6.523 3.766 0.606) 7.556 4.501 ( -2.352 -1.358 -4.148) 4.958 4.911 ( 2.082 1.202 1.377) 2.770 5.018 ( -1.387 -0.801 2.517) 2.983 5.416 ( -0.279 -0.161 -4.105) 4.117 5.754 ( -3.355 -1.937 10.525) 11.216 9.506 ( 3.855 2.226 1.751) 4.783 10.817 ( -4.575 -2.641 -4.112) 6.694 11.057 ( 11.957 6.903 0.079) 13.807 13.123 ( -1.463 -0.845 -0.120) 1.694 14.568 ( 1.971 1.138 6.533) 6.919 15.403 ( -5.286 -3.052 -6.974) 9.268 ======================= Grid point 250 (37/165) ======================= q-point: (-0.40 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.500 ( -10.923 -6.306 -6.021) 13.976 2.881 ( -11.752 -6.785 -7.294) 15.407 3.565 ( 0.085 0.049 8.578) 8.579 3.675 ( 1.895 1.094 -5.184) 5.626 4.428 ( -3.689 -2.130 -4.848) 6.454 4.877 ( -8.608 -4.970 7.468) 12.432 4.989 ( 2.281 1.317 1.142) 2.870 5.392 ( -1.771 -1.022 -5.522) 5.889 5.602 ( -8.808 -5.085 11.493) 15.347 9.671 ( 9.954 5.747 1.706) 11.619 10.748 ( -0.496 -0.287 -0.776) 0.964 11.409 ( 17.101 9.873 -2.192) 19.867 13.064 ( -3.466 -2.001 -0.354) 4.018 14.600 ( 0.554 0.320 9.546) 9.567 15.277 ( -5.409 -3.123 -10.600) 12.303 ======================= Grid point 251 (38/165) ======================= q-point: (-0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.201 ( -14.426 -8.329 -2.315) 16.818 2.584 ( -13.960 -8.060 -4.856) 16.835 3.530 ( -2.889 -1.668 5.931) 6.804 3.660 ( -3.528 -2.037 -12.200) 12.863 4.337 ( -3.953 -2.283 -4.319) 6.284 4.565 ( -17.351 -10.017 8.372) 21.714 5.063 ( 3.302 1.907 4.726) 6.072 5.272 ( -9.586 -5.534 4.102) 11.805 5.449 ( -2.001 -1.155 0.483) 2.361 9.950 ( 13.285 7.670 1.742) 15.439 10.801 ( 4.996 2.885 1.323) 5.919 11.836 ( 19.086 11.019 -4.593) 22.512 12.970 ( -4.313 -2.490 -0.749) 5.036 14.585 ( -1.934 -1.117 13.729) 13.910 15.153 ( -5.125 -2.959 -13.003) 14.286 ======================= Grid point 252 (39/165) ======================= q-point: (-0.27 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.834 ( -16.728 -9.658 2.227) 19.444 2.215 ( -17.689 -10.213 -1.834) 20.507 3.438 ( -4.753 -2.744 2.047) 5.858 3.474 ( -13.688 -7.903 -10.399) 18.919 4.112 ( -19.654 -11.347 4.430) 23.123 4.250 ( -3.282 -1.895 -2.721) 4.665 5.005 ( -9.321 -5.381 11.424) 15.695 5.152 ( 1.308 0.755 -2.031) 2.531 5.466 ( 3.051 1.761 -1.991) 4.046 10.266 ( 13.179 7.609 2.251) 15.384 10.976 ( 9.710 5.606 2.652) 11.522 12.290 ( 19.338 11.165 -8.371) 23.847 12.874 ( -3.573 -2.063 -1.466) 4.378 14.505 ( -4.886 -2.821 18.875) 19.700 15.036 ( -4.872 -2.813 -12.824) 14.004 ======================= Grid point 253 (40/165) ======================= q-point: (-0.20 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.431 ( -17.391 -10.040 7.426) 21.410 1.757 ( -21.223 -12.253 1.143) 24.533 2.980 ( -27.561 -15.913 7.604) 32.721 3.318 ( -5.298 -3.059 -1.850) 6.391 3.704 ( -15.316 -8.843 -7.824) 19.339 4.186 ( -2.168 -1.251 -0.911) 2.663 4.806 ( -7.629 -4.405 4.656) 9.964 5.178 ( 1.365 0.788 -6.613) 6.799 5.583 ( 6.625 3.825 2.987) 8.213 10.544 ( 10.110 5.837 3.289) 12.129 11.241 ( 12.426 7.174 1.282) 14.406 12.716 ( 16.051 9.267 -14.586) 23.585 12.813 ( -1.508 -0.870 -2.482) 3.032 14.358 ( -7.605 -4.391 23.028) 24.646 14.940 ( -2.365 -1.365 -5.412) 6.061 ======================= Grid point 254 (41/165) ======================= q-point: (-0.13 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( -15.691 -9.059 14.035) 22.918 1.239 ( -22.264 -12.854 6.528) 26.524 2.258 ( -32.732 -18.898 21.800) 43.632 3.200 ( -4.644 -2.681 -4.929) 7.283 3.375 ( -12.712 -7.339 -10.955) 18.316 4.149 ( -1.091 -0.630 0.446) 1.336 4.618 ( -9.206 -5.315 -4.229) 11.440 5.249 ( 5.089 2.938 -10.825) 12.317 5.773 ( 10.089 5.825 11.687) 16.502 10.729 ( 5.675 3.276 4.328) 7.853 11.511 ( 8.624 4.979 -7.654) 12.560 12.805 ( 0.671 0.387 -3.368) 3.456 12.964 ( 3.199 1.847 -21.324) 21.642 14.153 ( -9.644 -5.568 16.333) 19.767 15.022 ( 12.437 7.180 20.479) 25.013 ======================= Grid point 255 (42/165) ======================= q-point: (-0.07 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( -9.593 -5.539 23.344) 25.839 0.781 ( -14.235 -8.219 21.010) 26.676 1.504 ( -30.129 -17.395 34.237) 48.811 3.107 ( -3.177 -1.834 -7.106) 7.997 3.131 ( -7.464 -4.309 -9.979) 13.186 4.133 ( -0.245 -0.141 1.254) 1.286 4.355 ( -12.942 -7.472 -7.851) 16.881 5.400 ( 6.503 3.754 -18.558) 20.019 6.141 ( 24.493 14.141 27.717) 39.599 10.813 ( 1.682 0.971 4.635) 5.026 11.439 ( -21.425 -12.369 -26.347) 36.141 12.834 ( 1.588 0.917 -3.562) 4.006 12.894 ( -4.453 -2.571 -9.352) 10.672 13.933 ( -8.373 -4.834 2.321) 9.943 15.643 ( 40.877 23.600 39.763) 61.717 ======================= Grid point 257 (43/165) ======================= q-point: ( 0.07 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( 14.527 13.504 17.149) 26.220 1.103 ( 12.755 21.704 8.542) 26.584 2.015 ( 15.850 33.568 25.018) 44.765 3.104 ( -2.284 5.389 -8.977) 10.716 3.368 ( 11.752 10.700 -7.356) 17.513 4.164 ( 2.507 0.559 0.961) 2.743 4.521 ( 2.252 10.287 -7.441) 12.894 5.270 ( -5.081 -6.409 -12.060) 14.572 5.831 ( -7.994 -12.038 15.057) 20.870 10.721 ( -5.931 -2.930 2.808) 7.187 11.613 ( 2.198 -6.560 -10.957) 12.958 12.641 ( -14.256 -3.914 -11.391) 18.663 12.958 ( -1.655 5.538 -10.226) 11.746 14.064 ( 2.603 9.268 10.303) 14.101 15.294 ( 4.904 -19.597 28.615) 35.027 ======================= Grid point 258 (44/165) ======================= q-point: ( 0.13 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.427 ( 15.787 14.742 14.742) 26.152 1.601 ( 18.040 19.520 1.341) 26.614 2.683 ( 23.514 28.287 14.038) 39.371 3.134 ( -1.150 5.979 -9.562) 11.336 3.728 ( 15.827 11.007 -5.453) 20.035 4.227 ( 3.438 1.290 -0.146) 3.675 4.603 ( -2.196 4.914 -2.133) 5.790 5.147 ( -3.256 -1.879 -7.894) 8.743 5.618 ( -6.237 -6.265 3.710) 9.587 10.558 ( -8.320 -4.737 0.886) 9.615 11.401 ( -11.093 -14.043 3.419) 18.220 12.345 ( -10.826 -9.680 -18.952) 23.877 12.959 ( -2.963 4.390 -5.446) 7.597 14.204 ( 2.599 8.979 11.918) 15.147 15.336 ( 10.818 -6.264 14.388) 19.060 ======================= Grid point 259 (45/165) ======================= q-point: ( 0.20 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.862 ( 16.068 15.294 11.518) 24.995 2.096 ( 17.348 16.013 0.324) 23.611 3.176 ( -0.772 6.101 -9.731) 11.511 3.386 ( 25.992 22.469 4.450) 34.645 4.111 ( 15.410 8.294 -3.906) 17.931 4.294 ( 2.329 -0.227 -4.662) 5.216 4.561 ( -6.353 5.363 5.852) 10.167 5.114 ( -0.215 0.075 -3.567) 3.574 5.489 ( -2.692 -2.902 -1.632) 4.282 10.331 ( -10.967 -6.385 -0.049) 12.690 11.046 ( -12.734 -10.989 3.358) 17.152 12.057 ( -9.191 -13.000 -16.660) 23.044 12.967 ( -1.049 4.596 -1.690) 5.008 14.326 ( 1.317 7.846 7.958) 11.252 15.467 ( 9.020 -4.150 9.463) 13.716 ======================= Grid point 260 (46/165) ======================= q-point: ( 0.27 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.286 ( 14.556 14.334 8.455) 22.109 2.530 ( 15.583 12.547 -0.287) 20.008 3.224 ( -0.701 6.216 -7.929) 10.099 3.999 ( 17.563 12.063 -6.736) 22.346 4.249 ( -1.183 -2.097 -1.575) 2.877 4.393 ( 8.296 5.689 -0.862) 10.096 4.602 ( 1.894 10.668 6.468) 12.619 5.132 ( 2.313 0.614 -0.782) 2.518 5.472 ( 2.142 0.019 -1.351) 2.533 10.053 ( -12.461 -7.210 0.029) 14.396 10.770 ( -7.913 -6.835 -0.242) 10.459 11.754 ( -9.939 -13.569 -11.162) 20.186 13.017 ( 0.837 5.359 -0.169) 5.426 14.408 ( 0.158 6.160 4.580) 7.677 15.552 ( 5.584 -4.540 6.625) 9.782 ======================= Grid point 261 (47/165) ======================= q-point: ( 0.33 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.639 ( 9.559 11.653 3.754) 15.533 2.894 ( 13.738 8.114 -1.307) 16.008 3.289 ( 0.864 7.338 -2.755) 7.885 3.931 ( -13.004 -3.434 -5.567) 14.556 4.474 ( 6.937 2.721 -2.732) 7.936 4.628 ( 12.357 10.765 -0.590) 16.399 4.749 ( 3.699 6.299 2.019) 7.579 5.219 ( 5.620 2.001 0.117) 5.967 5.550 ( 5.600 1.237 2.909) 6.431 9.769 ( -11.131 -6.576 0.636) 12.944 10.639 ( -1.246 -3.035 -2.572) 4.169 11.439 ( -10.417 -12.695 -6.327) 17.599 13.094 ( 1.067 5.962 0.145) 6.058 14.463 ( 0.058 4.664 3.054) 5.575 15.570 ( 2.074 -5.207 3.401) 6.556 ======================= Grid point 262 (48/165) ======================= q-point: ( 0.40 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.824 ( 0.634 6.494 -4.160) 7.739 3.173 ( 11.598 2.875 -0.567) 11.962 3.415 ( 3.428 8.353 5.639) 10.646 3.661 ( -14.636 0.721 -5.451) 15.635 4.549 ( 0.168 2.655 -2.041) 3.354 4.831 ( 2.708 3.445 -3.246) 5.453 4.911 ( 7.352 4.185 1.623) 8.614 5.336 ( 4.950 1.208 -1.044) 5.201 5.674 ( 6.377 0.649 6.984) 9.480 9.554 ( -6.446 -4.151 1.251) 7.768 10.664 ( 5.608 0.053 -3.486) 6.603 11.144 ( -9.208 -10.541 -2.634) 14.242 13.162 ( -0.534 5.769 -0.011) 5.794 14.512 ( 0.721 3.773 3.294) 5.060 15.523 ( -0.883 -5.696 -0.508) 5.787 ======================= Grid point 263 (49/165) ======================= q-point: ( 0.47 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.812 ( -6.133 2.156 -7.541) 9.957 3.290 ( -5.926 -2.718 -5.431) 8.485 3.432 ( 2.178 0.287 7.101) 7.433 3.623 ( 0.061 13.037 0.935) 13.071 4.546 ( -2.765 1.393 -3.447) 4.633 4.895 ( 1.700 2.190 -0.148) 2.776 5.011 ( 1.824 0.122 1.686) 2.487 5.399 ( 1.842 -0.586 -2.860) 3.452 5.743 ( 1.761 -2.778 9.102) 9.678 9.477 ( 0.496 -0.397 1.585) 1.708 10.799 ( 5.517 -1.763 -5.691) 8.120 10.950 ( 0.412 -3.344 1.989) 3.912 13.183 ( -3.068 4.513 -0.265) 5.464 14.567 ( 1.136 3.815 4.814) 6.247 15.429 ( -2.869 -6.062 -4.664) 8.168 ======================= Grid point 265 (50/165) ======================= q-point: (-0.47 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.671 ( -11.094 0.351 -6.171) 12.700 3.056 ( -13.617 -2.622 -6.745) 15.420 3.518 ( 4.167 -0.709 6.204) 7.507 3.731 ( -1.619 9.374 -0.266) 9.517 4.486 ( -4.446 -0.333 -4.711) 6.486 4.938 ( -0.181 0.943 4.431) 4.534 4.983 ( -2.443 -2.208 1.595) 3.659 5.399 ( -0.334 -1.345 -4.890) 5.083 5.664 ( -4.966 -6.810 10.666) 13.594 9.564 ( 7.489 3.459 1.575) 8.398 10.739 ( -1.181 -4.487 -1.710) 4.945 11.172 ( 16.901 3.931 -0.502) 17.360 13.145 ( -5.282 2.718 -0.506) 5.962 14.624 ( 0.165 4.687 7.314) 8.688 15.307 ( -3.638 -6.419 -8.483) 11.243 ======================= Grid point 266 (51/165) ======================= q-point: (-0.40 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.432 ( -15.953 -0.431 -2.754) 16.194 2.777 ( -14.817 -3.532 -5.915) 16.341 3.544 ( 0.081 -1.572 3.883) 4.190 3.746 ( -5.136 5.257 -6.040) 9.513 4.392 ( -4.781 -1.653 -4.881) 7.029 4.760 ( -13.560 -6.157 7.515) 16.681 5.018 ( 3.336 1.317 3.020) 4.689 5.352 ( -4.668 -3.465 -2.186) 6.211 5.476 ( -5.196 -6.309 7.431) 11.046 9.793 ( 12.414 6.056 1.423) 13.885 10.732 ( 3.783 -1.216 0.442) 3.998 11.545 ( 20.762 3.129 -2.403) 21.133 13.062 ( -6.300 1.610 -0.888) 6.563 14.656 ( -2.788 5.469 10.967) 12.568 15.180 ( -3.241 -6.306 -11.496) 13.507 ======================= Grid point 267 (52/165) ======================= q-point: (-0.33 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.108 ( -19.774 -1.050 1.433) 19.854 2.452 ( -17.695 -4.789 -3.450) 18.654 3.491 ( -3.717 -2.481 -0.038) 4.469 3.645 ( -10.680 0.726 -10.388) 14.917 4.287 ( -5.819 -3.338 -1.213) 6.817 4.388 ( -18.660 -5.986 5.090) 20.246 5.071 ( -1.264 -2.752 10.579) 11.004 5.150 ( -5.419 -4.726 1.287) 7.305 5.432 ( 1.502 -0.473 -3.143) 3.516 10.097 ( 14.126 6.457 1.513) 15.606 10.847 ( 8.963 1.583 2.203) 9.365 11.944 ( 22.674 -0.613 -5.303) 23.293 12.974 ( -5.665 2.617 -1.816) 6.500 14.622 ( -6.903 3.963 15.061) 17.035 15.075 ( -2.693 -3.579 -12.079) 12.882 ======================= Grid point 268 (53/165) ======================= q-point: (-0.27 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.730 ( -21.765 -0.907 6.034) 22.604 2.052 ( -21.892 -5.396 -0.830) 22.562 3.312 ( -20.888 -6.852 -4.536) 22.446 3.390 ( -8.364 -3.136 -0.172) 8.935 3.945 ( -18.671 -4.220 0.459) 19.147 4.235 ( -3.734 0.303 -3.302) 4.994 4.879 ( -7.282 -6.910 8.844) 13.379 5.152 ( 1.555 -0.733 -3.544) 3.939 5.496 ( 5.474 1.026 -0.714) 5.615 10.393 ( 12.656 4.336 2.063) 13.537 11.071 ( 13.188 3.659 3.046) 14.021 12.301 ( 21.903 -7.916 -8.849) 24.914 12.939 ( -2.752 6.041 -4.390) 7.958 14.491 ( -9.718 -0.656 17.312) 19.864 15.019 ( -3.456 3.483 -6.555) 8.188 ======================= Grid point 269 (54/165) ======================= q-point: (-0.20 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.344 ( -21.661 1.045 11.370) 24.486 1.583 ( -25.472 -4.218 1.965) 25.893 2.716 ( -34.111 -8.694 13.563) 37.724 3.237 ( -5.359 -5.218 -6.140) 9.677 3.622 ( -17.005 1.218 -7.246) 18.524 4.187 ( -2.740 1.231 -0.860) 3.124 4.705 ( -6.297 -5.340 0.819) 8.297 5.178 ( 3.330 -0.869 -8.109) 8.809 5.634 ( 8.817 0.913 4.835) 10.097 10.611 ( 9.206 0.312 2.747) 9.612 11.365 ( 14.461 4.869 0.557) 15.269 12.529 ( 16.125 -12.594 -10.712) 23.095 12.988 ( 0.626 3.956 -10.657) 11.385 14.281 ( -10.600 -4.297 16.914) 20.419 15.049 ( -0.959 12.467 7.645) 14.656 ======================= Grid point 274 (55/165) ======================= q-point: ( 0.13 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.765 ( 14.463 17.961 10.288) 25.251 2.009 ( 13.037 20.044 -0.447) 23.915 3.234 ( 10.732 19.607 -3.323) 22.598 3.304 ( 3.720 14.779 -1.001) 15.272 3.957 ( 12.610 11.874 -0.541) 17.328 4.257 ( 2.863 1.759 -5.183) 6.177 4.727 ( -4.643 7.902 6.711) 11.360 5.130 ( -1.563 -0.363 -4.233) 4.527 5.503 ( -3.174 -4.849 -0.765) 5.846 10.421 ( -7.328 -9.073 0.883) 11.696 11.111 ( -8.338 -13.764 3.998) 16.582 12.125 ( -14.591 -11.853 -11.983) 22.293 13.010 ( 0.879 1.077 -5.211) 5.393 14.419 ( 0.298 11.543 9.578) 15.002 15.212 ( 12.352 -5.708 5.838) 14.807 ======================= Grid point 275 (56/165) ======================= q-point: ( 0.20 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.197 ( 14.086 17.085 8.828) 23.838 2.424 ( 13.000 16.032 -1.137) 20.672 3.323 ( -1.885 7.521 -7.834) 11.023 3.804 ( 19.282 17.345 -5.771) 26.570 4.232 ( 3.773 1.540 5.823) 7.108 4.334 ( 5.715 8.500 -8.334) 13.205 4.740 ( -3.867 10.958 9.917) 15.276 5.111 ( 0.147 -0.432 -0.977) 1.078 5.443 ( 0.204 -1.704 -2.909) 3.378 10.173 ( -10.005 -9.525 0.125) 13.814 10.835 ( -8.535 -9.567 1.925) 12.964 11.777 ( -10.383 -14.168 -9.135) 19.799 13.055 ( 1.343 4.242 -2.131) 4.934 14.514 ( -2.159 10.245 3.560) 11.059 15.346 ( 10.218 -7.294 6.108) 13.961 ======================= Grid point 276 (57/165) ======================= q-point: ( 0.27 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.591 ( 11.803 15.065 7.038) 20.391 2.778 ( 10.683 11.710 -2.841) 16.104 3.367 ( -0.944 6.784 -3.690) 7.780 4.110 ( -6.735 2.568 -8.092) 10.837 4.306 ( 14.443 5.545 -4.008) 15.982 4.579 ( 7.330 11.381 3.238) 13.920 4.805 ( -1.201 8.921 5.032) 10.312 5.148 ( 3.922 1.251 0.732) 4.182 5.469 ( 3.775 -0.544 -0.335) 3.828 9.890 ( -10.907 -8.967 0.387) 14.125 10.642 ( -4.209 -5.618 -0.834) 7.069 11.463 ( -8.932 -14.610 -5.085) 17.863 13.141 ( 1.786 6.801 -0.680) 7.064 14.557 ( -3.273 8.112 0.638) 8.771 15.420 ( 7.027 -8.075 4.792) 11.728 ======================= Grid point 277 (58/165) ======================= q-point: ( 0.33 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.887 ( 4.129 12.366 1.911) 13.177 3.026 ( 8.897 5.012 -3.352) 10.747 3.444 ( 2.016 6.321 4.645) 8.099 3.948 ( -13.280 6.188 -6.240) 15.925 4.549 ( 5.640 4.656 -3.458) 8.090 4.802 ( 6.532 6.123 -2.943) 9.424 4.869 ( 0.985 5.291 3.230) 6.276 5.253 ( 5.475 1.323 0.805) 5.690 5.555 ( 6.462 -0.872 3.834) 7.564 9.633 ( -8.450 -6.910 0.931) 10.955 10.581 ( 1.989 -2.626 -2.059) 3.885 11.171 ( -7.939 -13.255 -1.718) 15.546 13.241 ( 0.398 8.237 -0.338) 8.254 14.575 ( -2.474 6.166 0.478) 6.661 15.430 ( 3.515 -8.219 1.754) 9.110 ======================= Grid point 278 (59/165) ======================= q-point: ( 0.40 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.953 ( -5.230 5.735 -6.090) 9.866 3.232 ( 8.548 3.550 2.940) 9.712 3.492 ( -3.626 0.760 6.960) 7.884 3.846 ( -8.546 14.984 -6.000) 18.263 4.620 ( -1.992 4.139 -2.572) 5.264 4.896 ( 1.307 2.680 -2.278) 3.752 4.963 ( 3.781 1.101 1.589) 4.246 5.342 ( 3.826 -0.546 -1.000) 3.991 5.646 ( 5.239 -3.495 6.572) 9.102 9.478 ( -2.694 -3.419 1.291) 4.540 10.651 ( 7.523 -1.387 -2.592) 8.077 10.933 ( -4.830 -9.716 1.102) 10.906 13.305 ( -2.856 7.886 -0.566) 8.406 14.607 ( -0.475 5.582 2.048) 5.964 15.379 ( 0.343 -8.281 -2.074) 8.544 ======================= Grid point 279 (60/165) ======================= q-point: (-0.53 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.869 ( -8.963 3.241 -5.391) 10.949 3.286 ( -11.200 2.112 -1.224) 11.463 3.431 ( 4.010 -0.669 5.592) 6.913 3.907 ( -4.424 14.730 -1.903) 15.497 4.579 ( -5.468 1.490 -4.304) 7.117 4.939 ( 1.154 1.990 0.295) 2.319 4.993 ( -0.342 -1.614 2.859) 3.301 5.374 ( 1.416 -1.574 -3.106) 3.759 5.637 ( -0.314 -7.456 8.214) 11.097 9.479 ( 4.514 0.542 1.317) 4.733 10.694 ( 0.065 -6.601 -2.021) 6.904 10.929 ( 11.973 -0.171 2.085) 12.154 13.294 ( -6.225 5.873 -0.848) 8.600 14.675 ( 0.869 6.924 4.309) 8.201 15.278 ( -1.874 -8.684 -5.694) 10.552 ======================= Grid point 280 (61/165) ======================= q-point: (-0.47 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.709 ( -13.034 2.936 -2.105) 13.525 3.038 ( -16.492 0.517 -3.946) 16.965 3.498 ( 3.146 -1.274 3.414) 4.815 3.942 ( -7.076 11.380 -3.127) 13.760 4.473 ( -6.211 -1.455 -5.508) 8.428 4.900 ( -7.685 -3.571 5.360) 10.027 4.982 ( 1.995 1.260 2.076) 3.143 5.371 ( -0.429 -1.212 -4.722) 4.894 5.491 ( -5.349 -9.713 9.424) 14.552 9.638 ( 10.717 3.516 1.053) 11.328 10.649 ( 2.333 -4.191 -0.015) 4.796 11.211 ( 18.347 0.065 0.325) 18.350 13.215 ( -7.845 3.667 -1.073) 8.726 14.765 ( -0.528 9.217 7.393) 11.827 15.147 ( -2.278 -9.197 -8.795) 12.928 ======================= Grid point 281 (62/165) ======================= q-point: (-0.40 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.463 ( -18.296 2.812 2.352) 18.660 2.736 ( -17.790 -0.590 -4.081) 18.261 3.503 ( -0.577 -2.453 -1.200) 2.791 3.882 ( -11.166 8.078 -7.315) 15.602 4.349 ( -4.981 -2.968 -4.370) 7.261 4.648 ( -15.851 -4.460 6.426) 17.676 5.031 ( 2.411 -0.517 5.362) 5.902 5.222 ( -8.953 -8.218 5.866) 13.494 5.403 ( 0.906 -0.968 -3.005) 3.284 9.903 ( 14.117 4.268 0.761) 14.767 10.703 ( 7.114 -1.579 1.248) 7.393 11.544 ( 20.374 -2.431 -2.194) 20.636 13.112 ( -7.067 2.698 -1.615) 7.735 14.794 ( -6.573 5.208 9.940) 13.005 15.055 ( 0.878 -3.127 -9.064) 9.628 ======================= Grid point 282 (63/165) ======================= q-point: (-0.33 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.132 ( -22.003 2.639 6.365) 23.057 2.397 ( -20.360 -0.579 -2.315) 20.500 3.423 ( -4.719 -4.188 -6.125) 8.793 3.690 ( -18.816 3.624 -7.193) 20.468 4.215 ( -11.296 -1.907 6.685) 13.264 4.336 ( -10.676 -0.634 -5.016) 11.813 4.928 ( -7.583 -9.139 11.845) 16.773 5.115 ( 1.423 -0.592 -1.037) 1.858 5.430 ( 2.545 0.262 -3.622) 4.434 10.191 ( 14.115 2.210 0.723) 14.305 10.863 ( 11.962 -0.127 2.739) 12.273 11.860 ( 19.935 -5.708 -6.416) 21.706 13.038 ( -4.169 2.618 -2.938) 5.733 14.645 ( -9.456 -3.884 7.550) 12.708 15.107 ( 0.316 8.504 -1.204) 8.595 ======================= Grid point 290 (64/165) ======================= q-point: ( 0.20 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.528 ( 12.395 14.794 5.952) 20.197 2.741 ( 9.820 15.324 -2.689) 18.398 3.445 ( -1.630 3.827 -3.560) 5.475 4.066 ( 16.113 8.896 -10.310) 21.096 4.269 ( -3.070 3.927 -2.063) 5.394 4.587 ( 6.244 13.955 4.197) 15.854 4.950 ( -4.366 7.512 9.100) 12.582 5.120 ( 1.088 3.267 1.215) 3.651 5.414 ( 1.231 -1.352 -2.958) 3.477 9.947 ( -7.473 -12.392 0.303) 14.474 10.669 ( -5.662 -6.524 0.849) 8.680 11.487 ( -11.046 -14.491 -3.204) 18.500 13.152 ( 4.224 5.511 -1.493) 7.102 14.725 ( -4.072 10.228 -0.605) 11.025 15.183 ( 8.969 -8.527 3.728) 12.925 ======================= Grid point 291 (65/165) ======================= q-point: ( 0.27 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.860 ( 10.845 10.475 4.766) 15.813 3.016 ( 4.063 12.177 -4.280) 13.532 3.464 ( 0.937 2.622 3.171) 4.219 4.222 ( -8.416 8.636 -5.770) 13.368 4.416 ( 14.396 5.352 -7.227) 16.974 4.788 ( 3.435 8.180 1.839) 9.060 4.944 ( -2.636 4.448 4.112) 6.606 5.198 ( 2.619 3.979 2.964) 5.610 5.445 ( 4.141 -1.877 0.159) 4.549 9.693 ( -7.776 -10.071 0.622) 12.739 10.549 ( -1.956 -3.376 -0.482) 3.931 11.173 ( -8.398 -13.808 -0.162) 16.162 13.292 ( 3.521 7.929 -0.731) 8.707 14.724 ( -5.916 8.090 -2.918) 10.439 15.241 ( 7.494 -9.251 3.568) 12.429 ======================= Grid point 292 (66/165) ======================= q-point: ( 0.33 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.100 ( -2.105 4.464 -6.804) 8.406 3.124 ( 7.117 8.317 5.704) 12.343 3.530 ( 1.537 2.998 8.412) 9.062 4.169 ( -9.843 14.008 -6.905) 18.460 4.658 ( 5.662 5.898 -3.889) 9.053 4.874 ( 1.814 0.972 -3.204) 3.808 4.955 ( -0.505 3.175 2.897) 4.328 5.274 ( 3.066 0.892 1.681) 3.608 5.508 ( 5.607 -3.923 3.333) 7.611 9.494 ( -4.644 -6.445 0.999) 8.007 10.538 ( 3.327 -1.431 -0.556) 3.665 10.917 ( -5.797 -11.544 1.931) 13.061 13.416 ( 0.408 8.584 -0.715) 8.623 14.706 ( -3.932 6.514 -1.433) 7.742 15.251 ( 4.096 -9.115 0.408) 10.001 ======================= Grid point 293 (67/165) ======================= q-point: ( 0.40 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.046 ( -7.057 3.619 -4.435) 9.087 3.310 ( 6.774 3.033 5.610) 9.304 3.510 ( -7.163 1.730 5.475) 9.180 4.176 ( -7.454 16.484 -5.555) 18.925 4.703 ( -5.474 3.428 -3.570) 7.380 4.916 ( 3.325 -1.131 -3.275) 4.803 4.981 ( 0.367 1.398 3.364) 3.661 5.323 ( 2.587 -0.904 -0.544) 2.793 5.533 ( 3.167 -7.349 5.174) 9.529 9.418 ( 1.336 -2.370 1.117) 2.941 10.604 ( 3.859 -3.203 -0.667) 5.059 10.773 ( 2.463 -5.554 3.523) 7.023 13.461 ( -4.549 6.939 -1.030) 8.361 14.737 ( -0.110 7.166 0.973) 7.232 15.198 ( 0.583 -9.293 -2.930) 9.762 ======================= Grid point 295 (68/165) ======================= q-point: (-0.53 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.938 ( -9.425 3.581 -2.130) 10.305 3.325 ( -12.952 -0.804 0.591) 12.991 3.428 ( 2.991 2.116 5.510) 6.617 4.207 ( -7.637 14.410 -4.021) 16.797 4.582 ( -8.186 -1.918 -6.184) 10.437 4.939 ( -0.194 -2.134 0.186) 2.151 4.987 ( -0.706 1.197 3.937) 4.175 5.353 ( 1.521 -0.011 -2.404) 2.845 5.458 ( -1.965 -9.521 6.613) 11.758 9.494 ( 7.928 0.741 0.942) 8.019 10.574 ( 0.702 -4.825 0.348) 4.889 10.920 ( 14.083 -0.680 2.583) 14.334 13.401 ( -8.241 4.204 -1.117) 9.318 14.845 ( 2.437 9.507 3.005) 10.265 15.086 ( -2.125 -9.920 -5.160) 11.381 ======================= Grid point 296 (69/165) ======================= q-point: (-0.47 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.778 ( -13.511 3.748 1.532) 14.105 3.049 ( -17.017 -0.213 -1.945) 17.129 3.474 ( 1.243 -0.814 2.016) 2.504 4.184 ( -10.594 12.054 -5.417) 16.937 4.404 ( -6.713 -5.808 -6.794) 11.178 4.831 ( -8.861 -2.948 3.790) 10.079 4.997 ( 0.753 -0.345 3.963) 4.049 5.281 ( -6.841 -7.952 5.902) 12.037 5.384 ( 1.050 1.068 -2.265) 2.715 9.694 ( 12.771 1.617 0.595) 12.887 10.578 ( 4.277 -2.642 0.457) 5.047 11.192 ( 17.373 -1.358 0.711) 17.440 13.277 ( -8.846 2.148 -1.135) 9.174 14.918 ( -5.676 -6.447 -1.082) 8.657 15.011 ( 4.333 7.918 0.298) 9.030 ======================= Grid point 307 (70/165) ======================= q-point: ( 0.27 0.27 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.018 ( 8.375 5.781 0.509) 10.189 3.245 ( -1.784 8.732 -1.141) 8.985 3.498 ( 4.728 1.808 7.746) 9.253 4.406 ( 0.634 7.329 -3.573) 8.178 4.537 ( 9.782 7.370 -9.176) 15.304 4.894 ( -1.073 2.300 0.069) 2.539 4.995 ( -0.357 1.193 3.274) 3.503 5.296 ( -3.072 4.888 4.435) 7.280 5.392 ( 2.830 -3.206 -0.045) 4.277 9.503 ( -4.628 -8.118 0.817) 9.380 10.512 ( -1.303 -0.192 0.611) 1.452 10.910 ( -7.037 -11.897 2.710) 14.085 13.451 ( 4.817 7.330 -0.930) 8.820 14.872 ( -7.202 5.906 -4.669) 10.418 15.062 ( 6.996 -7.606 2.678) 10.676 ======================= Grid point 308 (71/165) ======================= q-point: ( 0.33 0.27 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.163 ( 0.327 3.017 -1.860) 3.560 3.248 ( 0.626 2.560 3.542) 4.415 3.594 ( 0.628 3.330 8.509) 9.159 4.459 ( -5.624 13.599 -5.868) 15.843 4.769 ( 8.540 3.454 -5.412) 10.684 4.849 ( -3.984 -2.248 -3.076) 5.513 5.002 ( -0.422 1.582 2.815) 3.256 5.291 ( -0.136 0.845 2.171) 2.334 5.402 ( 3.201 -5.987 2.415) 7.206 9.386 ( -1.318 -3.955 0.984) 4.283 10.530 ( 2.533 0.899 1.436) 3.047 10.712 ( -3.124 -8.455 3.533) 9.681 13.569 ( 0.212 5.916 -1.095) 6.021 14.834 ( -3.321 5.990 -1.896) 7.107 15.074 ( 3.243 -7.952 -0.733) 8.619 ======================= Grid point 309 (72/165) ======================= q-point: (-0.60 0.27 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.115 ( -6.616 3.389 -0.966) 7.496 3.313 ( 3.315 -2.625 2.952) 5.157 3.568 ( -6.406 3.072 7.655) 10.443 4.479 ( -7.436 11.745 -4.849) 14.722 4.712 ( -8.191 -2.833 -6.806) 11.020 4.889 ( 3.696 -0.864 -1.938) 4.262 5.007 ( -0.566 0.785 3.066) 3.215 5.325 ( 2.463 1.627 0.405) 2.979 5.374 ( 1.134 -7.194 3.836) 8.231 9.385 ( 4.048 -0.818 0.969) 4.242 10.539 ( -1.341 -2.403 1.597) 3.182 10.708 ( 8.876 -1.257 3.597) 9.660 13.566 ( -5.581 2.975 -1.179) 6.434 14.883 ( 1.358 5.798 -0.670) 5.992 15.022 ( 0.042 -6.518 -2.086) 6.844 ======================= Grid point 323 (73/165) ======================= q-point: ( 0.33 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.231 ( -1.668 -3.336 1.360) 3.970 3.231 ( 1.668 3.336 1.360) 3.970 3.638 ( -0.000 -0.000 8.824) 8.824 4.690 ( -3.726 -7.452 -4.714) 9.573 4.690 ( 3.726 7.452 -4.714) 9.573 4.862 ( -0.000 -0.000 -5.486) 5.486 5.020 ( -0.000 -0.000 2.628) 2.628 5.312 ( -0.634 -1.268 2.337) 2.734 5.312 ( 0.634 1.268 2.337) 2.734 9.344 ( -0.000 -0.000 0.977) 0.977 10.581 ( -1.910 -3.819 3.085) 5.268 10.581 ( 1.910 3.819 3.085) 5.268 13.633 ( -0.000 -0.000 -1.256) 1.256 14.943 ( -2.085 -4.171 -1.502) 4.899 14.943 ( 2.085 4.171 -1.502) 4.899 ======================= Grid point 482 (74/165) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( 0.000 0.000 26.690) 26.690 1.244 ( 0.000 -0.000 26.690) 26.690 2.037 ( 0.000 -0.000 45.032) 45.032 2.803 ( 0.000 -0.000 -14.448) 14.448 2.803 ( -0.000 -0.000 -14.448) 14.448 4.174 ( 0.000 -0.000 1.655) 1.655 4.174 ( 0.000 -0.000 1.655) 1.655 4.885 ( 0.000 0.000 -31.478) 31.478 6.927 ( 0.000 0.000 8.152) 8.152 10.921 ( 0.000 -0.000 5.342) 5.342 10.921 ( 0.000 0.000 5.342) 5.342 12.789 ( 0.000 -0.000 -4.064) 4.064 12.789 ( 0.000 0.000 -4.064) 4.064 13.810 ( 0.000 -0.000 -0.349) 0.349 16.467 ( -0.000 0.000 1.498) 1.498 ======================= Grid point 483 (75/165) ======================= q-point: ( 0.07 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( 4.685 2.705 25.925) 26.483 1.379 ( 8.448 4.877 25.014) 26.849 2.237 ( 14.859 8.579 34.877) 38.869 2.779 ( 0.067 0.039 -14.528) 14.528 2.974 ( 12.093 6.982 -11.821) 18.296 4.194 ( 1.207 0.697 1.364) 1.950 4.260 ( 6.854 3.957 0.226) 7.917 4.871 ( -0.987 -0.570 -28.515) 28.538 6.544 ( -25.624 -14.794 12.640) 32.175 10.842 ( -4.964 -2.866 4.993) 7.602 11.268 ( 19.957 11.522 -2.626) 23.194 12.621 ( -13.514 -7.802 -3.876) 16.079 12.822 ( 1.223 0.706 -3.770) 4.025 13.944 ( 10.347 5.974 0.094) 11.948 16.171 ( -19.533 -11.277 9.623) 24.522 ======================= Grid point 484 (76/165) ======================= q-point: ( 0.13 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.488 ( 15.282 8.823 17.591) 24.917 1.625 ( 12.188 7.037 21.331) 25.555 2.649 ( 19.200 11.085 16.287) 27.509 2.803 ( 1.888 1.090 -13.612) 13.785 3.338 ( 18.036 10.413 -6.016) 21.677 4.232 ( 2.077 1.199 0.843) 2.543 4.439 ( 7.332 4.233 -0.231) 8.470 4.861 ( 0.856 0.494 -20.310) 20.334 5.979 ( -20.584 -11.884 9.569) 25.622 10.691 ( -7.861 -4.538 3.823) 9.849 11.590 ( 5.353 3.091 -1.044) 6.269 12.185 ( -21.353 -12.328 -7.314) 25.718 12.849 ( 1.222 0.706 -2.804) 3.139 14.210 ( 10.571 6.103 3.232) 12.627 15.796 ( -10.163 -5.867 10.889) 16.009 ======================= Grid point 485 (77/165) ======================= q-point: ( 0.20 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.899 ( 18.599 10.738 9.327) 23.414 1.936 ( 13.997 8.081 16.288) 22.945 2.864 ( 3.376 1.949 -11.182) 11.842 3.103 ( 19.014 10.978 -3.435) 22.222 3.773 ( 18.256 10.540 0.516) 21.086 4.291 ( 2.835 1.637 0.027) 3.274 4.575 ( 4.500 2.598 4.027) 6.574 4.934 ( 5.026 2.902 -10.557) 12.047 5.600 ( -11.747 -6.782 3.081) 13.910 10.476 ( -10.452 -6.035 2.487) 12.323 11.418 ( -18.827 -10.870 9.674) 23.794 11.832 ( -7.259 -4.191 -16.712) 18.696 12.884 ( 1.916 1.106 -1.649) 2.759 14.397 ( 5.432 3.136 6.543) 9.064 15.682 ( -1.114 -0.643 4.626) 4.802 ======================= Grid point 486 (78/165) ======================= q-point: ( 0.27 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.257 ( 12.805 7.393 9.069) 17.345 2.321 ( 16.998 9.814 3.462) 19.931 2.966 ( 5.510 3.181 -6.027) 8.764 3.506 ( 14.366 8.294 -18.707) 25.003 4.161 ( 14.508 8.376 7.199) 18.234 4.360 ( 3.002 1.733 -1.079) 3.630 4.673 ( 3.912 2.258 9.831) 10.819 5.054 ( 4.692 2.709 -4.351) 6.949 5.452 ( -0.273 -0.158 0.713) 0.779 10.209 ( -12.097 -6.984 1.625) 14.063 10.971 ( -16.646 -9.610 3.731) 19.580 11.673 ( -7.735 -4.466 -10.754) 13.980 12.941 ( 2.899 1.673 -0.753) 3.431 14.484 ( 2.488 1.436 7.210) 7.761 15.677 ( -0.236 -0.136 0.012) 0.272 ======================= Grid point 487 (79/165) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.502 ( 7.653 4.418 -0.609) 8.858 2.684 ( 13.872 8.009 -2.261) 16.177 3.135 ( 9.043 5.221 2.253) 10.682 3.721 ( 3.333 1.924 -16.393) 16.839 4.424 ( 2.233 1.289 -2.392) 3.517 4.453 ( 10.461 6.040 6.900) 13.912 4.763 ( 4.531 2.616 6.510) 8.352 5.178 ( 6.210 3.585 -0.187) 7.173 5.560 ( 8.020 4.630 4.313) 10.216 9.925 ( -11.753 -6.786 1.472) 13.651 10.680 ( -8.092 -4.672 -0.060) 9.344 11.463 ( -9.973 -5.758 -6.978) 13.464 13.016 ( 3.334 1.925 -0.282) 3.860 14.532 ( 1.866 1.078 6.846) 7.177 15.646 ( -2.637 -1.523 -3.028) 4.295 ======================= Grid point 488 (80/165) ======================= q-point: ( 0.40 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.614 ( 2.180 1.259 -6.877) 7.323 2.958 ( 8.886 5.130 -9.304) 13.851 3.371 ( 10.327 5.963 7.898) 14.304 3.692 ( -3.978 -2.297 -0.823) 4.666 4.458 ( 0.550 0.318 -3.794) 3.847 4.652 ( 6.780 3.914 -1.708) 8.013 4.898 ( 6.282 3.627 3.670) 8.130 5.319 ( 5.195 2.999 1.654) 6.222 5.770 ( 8.918 5.149 7.561) 12.775 9.680 ( -8.651 -4.995 1.773) 10.146 10.587 ( -0.127 -0.074 -2.465) 2.469 11.225 ( -9.847 -5.685 -3.873) 12.011 13.088 ( 2.626 1.516 -0.114) 3.035 14.580 ( 2.335 1.348 6.571) 7.103 15.553 ( -5.184 -2.993 -5.298) 7.994 ======================= Grid point 489 (81/165) ======================= q-point: ( 0.47 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.619 ( -1.578 -0.911 -8.001) 8.206 3.054 ( -1.351 -0.780 -14.603) 14.686 3.587 ( 7.682 4.435 9.229) 12.801 3.627 ( -0.290 -0.168 8.981) 8.987 4.446 ( -1.525 -0.880 -5.090) 5.386 4.781 ( 4.369 2.523 -4.319) 6.642 5.024 ( 4.090 2.361 2.133) 5.182 5.400 ( 1.452 0.838 1.803) 2.462 5.936 ( 4.547 2.625 8.251) 9.779 9.540 ( -3.012 -1.739 2.058) 4.042 10.643 ( 3.611 2.085 -5.841) 7.176 11.039 ( -4.696 -2.711 0.265) 5.429 13.130 ( 0.812 0.469 -0.055) 0.939 14.642 ( 2.939 1.697 6.466) 7.303 15.413 ( -6.574 -3.795 -6.510) 10.000 ======================= Grid point 490 (82/165) ======================= q-point: (-0.47 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.545 ( -4.662 -2.692 -6.326) 8.307 2.929 ( -7.933 -4.580 -10.712) 14.095 3.652 ( 0.789 0.456 5.715) 5.788 3.713 ( 2.795 1.614 8.130) 8.747 4.392 ( -2.927 -1.690 -5.653) 6.586 4.869 ( 3.473 2.005 -4.450) 5.991 5.080 ( 0.415 0.240 2.035) 2.090 5.383 ( -2.804 -1.619 0.697) 3.312 5.962 ( -2.436 -1.406 8.384) 8.843 9.548 ( 3.735 2.156 1.981) 4.746 10.681 ( -0.411 -0.237 -7.253) 7.268 11.079 ( 8.094 4.673 1.311) 9.438 13.122 ( -1.516 -0.875 0.020) 1.751 14.714 ( 3.091 1.784 6.206) 7.159 15.257 ( -6.503 -3.754 -5.795) 9.485 ======================= Grid point 491 (83/165) ======================= q-point: (-0.40 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.402 ( -7.471 -4.314 -2.849) 9.085 2.725 ( -9.109 -5.259 -6.363) 12.293 3.615 ( -4.341 -2.506 -0.442) 5.032 3.712 ( -2.879 -1.662 4.410) 5.523 4.322 ( -2.801 -1.617 -4.301) 5.381 4.956 ( 3.706 2.139 -3.933) 5.812 5.017 ( -6.228 -3.596 4.464) 8.464 5.292 ( -4.166 -2.405 -3.214) 5.786 5.829 ( -8.482 -4.897 9.004) 13.304 9.708 ( 9.630 5.560 1.513) 11.223 10.690 ( 2.178 1.257 -4.204) 4.899 11.344 ( 13.333 7.698 -3.730) 15.840 13.061 ( -3.548 -2.048 0.136) 4.099 14.782 ( 2.712 1.566 5.141) 6.020 15.115 ( -5.576 -3.219 -2.147) 6.787 ======================= Grid point 492 (84/165) ======================= q-point: (-0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.198 ( -9.899 -5.715 2.000) 11.604 2.502 ( -10.192 -5.884 -2.008) 11.939 3.452 ( -9.170 -5.294 -7.261) 12.839 3.589 ( -7.169 -4.139 -1.082) 8.349 4.265 ( -2.041 -1.178 -1.581) 2.838 4.744 ( -15.761 -9.100 7.898) 19.840 5.061 ( 3.454 1.994 -2.796) 4.871 5.204 ( -3.425 -1.978 -7.936) 8.867 5.600 ( -9.863 -5.694 9.006) 14.519 9.981 ( 13.173 7.605 0.947) 15.240 10.801 ( 7.293 4.211 -1.361) 8.531 11.675 ( 14.565 8.409 -9.511) 19.322 12.964 ( -4.582 -2.646 0.207) 5.295 14.838 ( 1.886 1.089 0.685) 2.283 14.995 ( -4.600 -2.656 6.826) 8.649 ======================= Grid point 493 (85/165) ======================= q-point: (-0.27 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.945 ( -11.545 -6.666 7.784) 15.437 2.233 ( -13.036 -7.527 4.314) 15.659 3.211 ( -10.933 -6.312 -13.094) 18.188 3.397 ( -8.815 -5.089 -6.016) 11.824 4.224 ( -1.530 -0.883 0.454) 1.824 4.295 ( -22.023 -12.715 11.001) 27.708 5.047 ( -4.271 -2.466 -8.203) 9.572 5.109 ( -7.160 -4.134 -1.139) 8.346 5.480 ( 2.158 1.246 3.391) 4.209 10.301 ( 13.681 7.899 0.780) 15.816 11.020 ( 10.907 6.297 1.415) 12.673 12.018 ( 14.585 8.421 -15.084) 22.609 12.858 ( -4.231 -2.443 0.006) 4.886 14.805 ( -6.111 -3.528 -6.490) 9.587 14.963 ( 3.343 1.930 19.771) 20.145 ======================= Grid point 494 (86/165) ======================= q-point: (-0.20 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.669 ( -11.650 -6.726 14.015) 19.427 1.894 ( -15.411 -8.897 12.292) 21.627 2.948 ( -11.715 -6.764 -11.808) 17.956 3.193 ( -8.381 -4.839 -9.645) 13.663 3.742 ( -24.371 -14.071 11.851) 30.535 4.193 ( -1.055 -0.609 1.431) 1.879 4.860 ( -12.089 -6.979 -0.323) 13.963 4.944 ( -4.268 -2.464 -13.710) 14.569 5.658 ( 11.573 6.681 3.190) 13.739 10.598 ( 11.254 6.497 1.460) 13.077 11.274 ( 9.605 5.546 2.125) 11.293 12.346 ( 12.996 7.503 -17.883) 23.345 12.776 ( -2.564 -1.480 -0.756) 3.056 14.594 ( -11.701 -6.756 -0.665) 13.528 15.127 ( 11.152 6.438 19.638) 23.483 ======================= Grid point 495 (87/165) ======================= q-point: (-0.13 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.419 ( -9.268 -5.351 20.136) 22.803 1.550 ( -12.903 -7.450 21.270) 25.969 2.639 ( -15.231 -8.794 5.497) 18.426 3.014 ( -6.739 -3.891 -12.095) 14.382 3.209 ( -19.629 -11.333 3.068) 22.873 4.175 ( -0.526 -0.304 1.763) 1.865 4.564 ( -12.707 -7.337 -1.415) 14.741 4.879 ( -1.257 -0.725 -21.800) 21.848 6.013 ( 19.139 11.050 9.144) 23.917 10.813 ( 6.879 3.972 2.970) 8.480 11.399 ( -0.685 -0.396 -1.920) 2.076 12.602 ( 8.460 4.885 -13.820) 16.924 12.742 ( -0.335 -0.194 -2.093) 2.128 14.270 ( -15.182 -8.765 0.426) 17.536 15.520 ( 22.623 13.062 20.225) 33.037 ======================= Grid point 496 (88/165) ======================= q-point: (-0.07 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.258 ( -3.979 -2.297 24.974) 25.393 1.331 ( -5.650 -3.262 27.374) 28.141 2.251 ( -15.847 -9.149 32.637) 37.417 2.877 ( -8.535 -4.928 -11.293) 14.989 2.881 ( -4.537 -2.619 -13.631) 14.603 4.169 ( -0.015 -0.009 1.789) 1.789 4.296 ( -9.270 -5.352 -0.313) 10.709 4.875 ( 0.532 0.307 -28.678) 28.684 6.549 ( 24.920 14.388 12.498) 31.372 10.918 ( 2.186 1.262 4.564) 5.216 11.187 ( -16.207 -9.357 -2.407) 18.869 12.746 ( 4.222 2.437 -6.185) 7.875 12.755 ( 1.216 0.702 -3.433) 3.709 13.946 ( -10.947 -6.320 -0.098) 12.641 16.122 ( 25.273 14.592 11.617) 31.411 ======================= Grid point 498 (89/165) ======================= q-point: ( 0.07 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( 7.804 10.761 20.441) 24.383 1.511 ( 9.212 9.210 23.442) 26.818 2.531 ( 9.400 17.190 16.608) 25.684 2.868 ( -3.276 8.288 -11.208) 14.319 3.179 ( 13.761 13.940 -5.966) 20.477 4.191 ( 2.167 -0.091 1.421) 2.593 4.444 ( 2.653 12.348 -0.948) 12.665 4.865 ( -0.461 0.439 -23.447) 23.456 6.128 ( -13.723 -21.686 11.006) 27.924 10.793 ( -7.681 -3.695 3.651) 9.272 11.462 ( 10.169 4.142 -3.085) 11.405 12.446 ( -19.586 -9.039 -6.597) 22.557 12.827 ( 3.054 0.192 -4.586) 5.513 14.159 ( 6.441 14.167 1.405) 15.626 15.772 ( -3.697 -23.538 15.262) 28.296 ======================= Grid point 499 (90/165) ======================= q-point: ( 0.13 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.727 ( 15.053 13.844 11.869) 23.646 1.807 ( 11.994 11.462 18.693) 24.993 2.842 ( 6.518 7.260 -9.560) 13.660 2.976 ( 7.046 14.402 -1.131) 16.073 3.606 ( 16.117 16.380 0.553) 22.987 4.237 ( 3.158 -0.223 0.847) 3.278 4.602 ( 1.205 10.704 1.297) 10.849 4.896 ( 2.597 3.094 -14.685) 15.230 5.721 ( -12.125 -12.378 5.033) 18.043 10.594 ( -9.497 -5.775 2.359) 11.363 11.512 ( -3.147 -10.649 6.456) 12.845 11.981 ( -18.329 -7.694 -13.763) 24.178 12.875 ( 1.632 1.777 -3.417) 4.183 14.381 ( 3.739 9.905 5.104) 11.753 15.599 ( 3.638 -11.784 9.078) 15.314 ======================= Grid point 500 (91/165) ======================= q-point: ( 0.20 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.135 ( 13.918 12.244 9.002) 20.607 2.154 ( 13.920 13.164 9.581) 21.421 2.961 ( 1.978 7.468 -9.584) 12.310 3.335 ( 15.025 11.151 -12.861) 22.705 4.030 ( 12.997 14.166 4.566) 19.759 4.300 ( 4.494 0.332 1.223) 4.670 4.709 ( -0.283 9.685 6.687) 11.773 5.004 ( 4.433 3.586 -6.849) 8.912 5.471 ( -4.975 -5.564 0.386) 7.474 10.345 ( -11.218 -7.179 1.259) 13.378 11.160 ( -16.820 -13.314 6.801) 22.504 11.727 ( -6.295 -6.668 -12.991) 15.901 12.929 ( 1.846 3.190 -1.962) 4.175 14.492 ( 0.504 5.779 6.818) 8.951 15.599 ( 5.356 -6.711 2.705) 9.003 ======================= Grid point 501 (92/165) ======================= q-point: ( 0.27 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.448 ( 8.170 11.266 4.054) 14.495 2.528 ( 13.956 10.348 1.528) 17.441 3.098 ( 4.330 9.635 -2.500) 10.855 3.658 ( 9.267 7.042 -19.874) 23.031 4.286 ( 7.343 1.469 4.199) 8.585 4.447 ( 6.409 9.398 3.653) 11.947 4.782 ( -1.391 7.278 8.144) 11.010 5.110 ( 5.033 2.873 -1.933) 6.109 5.462 ( 5.925 0.837 1.364) 6.137 10.064 ( -11.953 -7.436 0.958) 14.110 10.789 ( -11.655 -8.225 1.908) 14.392 11.537 ( -7.012 -8.454 -8.015) 13.597 13.005 ( 2.186 4.556 -0.933) 5.139 14.537 ( -0.197 3.520 6.503) 7.397 15.610 ( 2.617 -5.960 -1.128) 6.607 ======================= Grid point 502 (93/165) ======================= q-point: ( 0.33 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.633 ( 1.706 8.301 -4.053) 9.393 2.846 ( 11.251 8.095 -3.331) 14.256 3.311 ( 7.074 11.559 4.713) 14.348 3.752 ( -3.035 1.475 -9.468) 10.051 4.413 ( 6.178 0.531 -2.246) 6.595 4.622 ( 2.872 7.872 1.600) 8.531 4.850 ( 3.088 5.071 4.474) 7.434 5.248 ( 6.217 3.155 1.276) 7.087 5.635 ( 10.362 2.428 5.598) 12.025 9.792 ( -10.436 -6.432 1.356) 12.334 10.600 ( -3.378 -3.270 -0.938) 4.794 11.313 ( -8.308 -8.555 -4.688) 12.814 13.091 ( 1.547 5.423 -0.441) 5.656 14.570 ( 0.679 2.491 6.003) 6.535 15.562 ( -0.982 -6.367 -3.841) 7.500 ======================= Grid point 503 (94/165) ======================= q-point: ( 0.40 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.691 ( -2.964 6.199 -6.480) 9.445 3.063 ( 4.150 5.821 -10.161) 12.424 3.549 ( 5.809 11.179 7.092) 14.457 3.658 ( -4.877 -1.281 4.484) 6.748 4.478 ( -0.568 2.107 -4.417) 4.927 4.737 ( 3.858 3.975 -3.661) 6.640 4.969 ( 4.716 2.995 2.797) 6.248 5.363 ( 3.823 1.195 1.990) 4.473 5.829 ( 8.977 0.424 7.456) 11.678 9.590 ( -5.942 -4.039 1.858) 7.422 10.590 ( 3.229 0.163 -3.268) 4.597 11.095 ( -6.734 -6.740 -1.370) 9.625 13.158 ( -0.347 5.299 -0.268) 5.317 14.617 ( 2.002 2.288 5.807) 6.555 15.452 ( -3.739 -6.633 -5.719) 9.523 ======================= Grid point 504 (95/165) ======================= q-point: ( 0.47 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.665 ( -6.444 5.277 -5.314) 9.880 3.065 ( -8.394 2.547 -12.775) 15.497 3.608 ( 1.501 -1.248 8.603) 8.821 3.733 ( 2.231 8.580 7.290) 11.477 4.449 ( -4.015 1.039 -5.284) 6.718 4.834 ( 3.286 2.616 -4.638) 6.257 5.056 ( 2.706 0.753 1.919) 3.402 5.395 ( -0.215 -1.304 1.554) 2.040 5.927 ( 3.419 -3.538 7.677) 9.118 9.518 ( 0.633 -0.547 2.029) 2.195 10.659 ( 2.560 -0.602 -6.616) 7.120 10.998 ( 2.655 -1.150 2.384) 3.749 13.178 ( -2.891 4.083 -0.164) 5.005 14.686 ( 2.798 2.731 5.610) 6.838 15.307 ( -4.937 -6.371 -6.096) 10.106 ======================= Grid point 506 (96/165) ======================= q-point: (-0.47 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.575 ( -9.986 5.330 -2.433) 11.578 2.881 ( -12.539 -0.081 -8.799) 15.318 3.615 ( 0.258 -3.170 3.961) 5.079 3.795 ( -3.553 5.326 4.499) 7.825 4.374 ( -4.461 -0.329 -5.117) 6.796 4.915 ( 3.328 2.408 -4.179) 5.860 5.065 ( -1.922 -1.538 2.854) 3.769 5.335 ( -3.560 -2.794 -0.714) 4.581 5.871 ( -3.310 -7.437 8.118) 11.497 9.602 ( 7.314 3.002 1.710) 8.089 10.661 ( 0.982 -1.495 -4.934) 5.248 11.166 ( 12.734 3.368 -0.427) 13.179 13.139 ( -5.135 2.299 -0.038) 5.626 14.766 ( 2.553 3.640 4.739) 6.499 15.160 ( -4.677 -5.669 -3.876) 8.309 ======================= Grid point 507 (97/165) ======================= q-point: (-0.40 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.419 ( -14.145 5.541 1.463) 15.262 2.651 ( -12.033 -2.177 -5.007) 13.213 3.527 ( -5.433 -5.387 -2.662) 8.101 3.717 ( -8.794 1.462 -0.196) 8.917 4.300 ( -3.143 -0.811 -2.872) 4.334 4.907 ( -10.304 -5.651 5.288) 12.887 5.019 ( 3.234 2.694 -2.106) 4.707 5.245 ( -3.431 -1.907 -5.624) 6.858 5.679 ( -7.750 -9.613 8.784) 15.154 9.821 ( 12.279 5.381 1.034) 13.446 10.711 ( 5.649 0.796 -2.215) 6.120 11.455 ( 15.801 2.845 -5.557) 16.990 13.052 ( -6.353 0.898 -0.023) 6.416 14.844 ( 1.389 4.610 1.387) 5.010 15.032 ( -3.827 -4.575 2.856) 6.613 ======================= Grid point 508 (98/165) ======================= q-point: (-0.33 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.192 ( -17.221 4.360 5.714) 18.661 2.408 ( -12.967 -3.255 0.461) 13.377 3.331 ( -9.526 -6.106 -9.949) 15.067 3.536 ( -11.158 -1.597 -4.989) 12.327 4.248 ( -2.034 -0.645 -0.454) 2.181 4.565 ( -19.658 -8.002 9.219) 23.140 5.077 ( -0.488 -0.539 -3.385) 3.462 5.174 ( -3.861 -1.185 -5.868) 7.124 5.464 ( -3.718 -7.106 6.363) 10.237 10.119 ( 14.545 5.711 0.430) 15.632 10.879 ( 10.781 3.413 0.679) 11.328 11.759 ( 17.082 -0.535 -10.799) 20.217 12.947 ( -6.218 0.880 -0.491) 6.299 14.860 ( -3.543 -2.644 -7.146) 8.403 14.977 ( 0.019 4.987 16.305) 17.051 ======================= Grid point 509 (99/165) ======================= q-point: (-0.27 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.917 ( -17.937 3.054 10.296) 20.906 2.114 ( -16.436 -3.843 7.979) 18.670 3.091 ( -10.933 -5.055 -14.081) 18.530 3.311 ( -10.962 -3.713 -7.984) 14.061 4.080 ( -24.919 -7.762 10.620) 28.178 4.216 ( -1.901 0.192 1.410) 2.375 4.994 ( -10.156 -5.416 -1.019) 11.555 5.000 ( -5.489 -3.381 -7.272) 9.718 5.503 ( 9.571 0.741 1.188) 9.673 10.423 ( 13.953 3.638 0.544) 14.429 11.140 ( 12.822 5.613 3.379) 14.399 12.034 ( 18.093 -6.602 -14.428) 24.065 12.865 ( -4.827 2.620 -2.057) 5.864 14.708 ( -7.980 -6.015 0.261) 9.996 15.095 ( 3.582 11.126 14.291) 18.462 ======================= Grid point 510 (100/165) ======================= q-point: (-0.20 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.637 ( -16.830 2.549 14.807) 22.561 1.775 ( -17.346 -2.286 16.551) 24.084 2.841 ( -13.448 -3.014 -7.842) 15.857 3.080 ( -9.447 -6.561 -7.945) 13.980 3.565 ( -25.741 -2.751 6.954) 26.806 4.196 ( -1.288 1.011 1.387) 2.146 4.719 ( -12.347 -6.725 0.318) 14.063 4.904 ( -3.305 -1.335 -16.495) 16.876 5.749 ( 16.680 1.769 4.923) 17.482 10.662 ( 11.045 -0.482 1.782) 11.199 11.395 ( 7.236 6.718 2.458) 10.175 12.258 ( 18.608 -12.580 -12.899) 25.902 12.833 ( -2.975 3.968 -4.457) 6.668 14.461 ( -13.130 -5.772 2.253) 14.518 15.348 ( 11.493 13.811 16.090) 24.119 ======================= Grid point 515 (101/165) ======================= q-point: ( 0.13 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.017 ( 14.913 14.602 8.975) 22.719 2.087 ( 10.215 15.142 11.995) 21.852 3.014 ( 2.304 9.680 -13.223) 16.549 3.258 ( 7.127 13.103 -8.887) 17.362 3.994 ( 11.020 20.805 6.973) 24.554 4.238 ( 2.826 0.735 1.906) 3.487 4.844 ( -1.408 12.826 3.970) 13.500 4.980 ( 2.884 4.683 -9.508) 10.984 5.501 ( -6.461 -9.139 0.525) 11.205 10.436 ( -8.390 -9.967 0.453) 13.036 11.228 ( -6.950 -15.519 6.743) 18.293 11.839 ( -15.154 -7.090 -13.387) 21.427 12.917 ( 3.327 2.435 -3.440) 5.370 14.581 ( -1.458 9.268 4.992) 10.628 15.367 ( 10.054 -10.498 7.572) 16.390 ======================= Grid point 516 (102/165) ======================= q-point: ( 0.20 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.405 ( 11.676 13.402 0.354) 17.779 2.428 ( 11.609 14.097 11.373) 21.514 3.148 ( 2.306 10.350 -7.671) 13.088 3.557 ( 11.382 11.237 -16.164) 22.740 4.228 ( 2.014 2.484 1.378) 3.482 4.420 ( 8.985 13.691 7.371) 17.958 4.933 ( -3.732 11.693 7.937) 14.617 5.066 ( 2.914 2.538 -3.680) 5.337 5.382 ( 1.471 -3.181 -1.965) 4.018 10.173 ( -9.852 -9.884 -0.119) 13.956 10.902 ( -11.643 -11.810 4.053) 17.072 11.573 ( -8.060 -8.161 -8.878) 14.505 13.009 ( 3.193 4.664 -2.021) 6.002 14.615 ( -2.925 6.018 5.053) 8.385 15.437 ( 8.113 -8.821 2.129) 12.173 ======================= Grid point 517 (103/165) ======================= q-point: ( 0.27 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.684 ( 5.797 10.538 -4.352) 12.790 2.753 ( 9.572 12.962 6.382) 17.331 3.327 ( 5.456 11.808 0.364) 13.012 3.808 ( 3.046 8.124 -16.464) 18.610 4.295 ( 6.070 0.777 1.240) 6.244 4.662 ( 3.793 10.120 4.169) 11.584 4.927 ( -5.095 6.264 4.846) 9.417 5.179 ( 5.351 4.210 1.230) 6.919 5.473 ( 9.002 -0.046 1.610) 9.145 9.900 ( -10.073 -8.878 0.418) 13.433 10.642 ( -6.743 -6.079 0.900) 9.123 11.353 ( -7.210 -9.367 -4.553) 12.667 13.121 ( 2.713 6.742 -1.084) 7.348 14.617 ( -2.319 4.164 4.233) 6.375 15.456 ( 4.115 -8.783 -1.271) 9.782 ======================= Grid point 518 (104/165) ======================= q-point: ( 0.33 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.818 ( -1.404 9.226 -5.040) 10.606 3.028 ( 8.022 10.179 0.329) 12.964 3.563 ( 6.774 11.503 6.015) 14.642 3.802 ( -8.884 4.787 -6.548) 12.030 4.457 ( 7.285 3.613 -4.187) 9.146 4.754 ( -0.815 4.920 -0.857) 5.061 4.946 ( 1.128 4.149 3.159) 5.335 5.302 ( 4.460 2.181 2.321) 5.481 5.648 ( 10.573 -1.364 5.044) 11.793 9.658 ( -7.727 -6.804 1.301) 10.377 10.549 ( 0.256 -1.651 -0.833) 1.866 11.134 ( -6.796 -8.823 -1.358) 11.220 13.229 ( 0.699 7.883 -0.708) 7.945 14.628 ( -0.407 3.277 3.877) 5.093 15.404 ( 0.301 -8.813 -3.804) 9.604 ======================= Grid point 519 (105/165) ======================= q-point: ( 0.40 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.842 ( -5.367 7.844 -3.270) 10.051 3.216 ( 0.662 9.497 -5.808) 11.152 3.632 ( -6.465 -1.397 5.425) 8.555 3.804 ( 1.550 13.555 3.499) 14.084 4.542 ( -2.705 3.926 -4.511) 6.564 4.800 ( 3.039 1.929 -5.002) 6.163 5.015 ( 2.655 1.664 2.480) 3.996 5.368 ( 1.895 -0.553 2.209) 2.962 5.782 ( 7.678 -5.058 5.928) 10.940 9.513 ( -2.337 -3.554 1.818) 4.626 10.591 ( 4.110 0.004 -2.848) 5.000 10.964 ( -2.569 -5.951 1.889) 6.751 13.291 ( -2.672 7.387 -0.582) 7.877 14.674 ( 1.790 3.446 3.789) 5.425 15.297 ( -2.308 -8.428 -5.177) 10.157 ======================= Grid point 520 (106/165) ======================= q-point: (-0.53 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.799 ( -7.776 6.808 -0.740) 10.362 3.180 ( -15.176 8.971 -8.267) 19.471 3.561 ( 1.403 -3.385 6.544) 7.500 3.927 ( -2.326 10.198 3.339) 10.980 4.474 ( -6.549 0.759 -5.122) 8.349 4.882 ( 3.417 2.020 -4.655) 6.117 5.059 ( 1.131 -0.138 2.170) 2.451 5.355 ( -1.570 -2.229 1.061) 2.926 5.798 ( 1.989 -8.964 6.319) 11.146 9.514 ( 4.449 0.105 1.769) 4.790 10.625 ( 0.786 -2.406 -3.837) 4.597 10.987 ( 8.901 -0.279 2.703) 9.306 13.280 ( -5.966 5.442 -0.404) 8.085 14.759 ( 3.023 4.534 2.967) 6.205 15.164 ( -3.311 -7.502 -4.239) 9.231 ======================= Grid point 521 (107/165) ======================= q-point: (-0.47 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.710 ( -9.891 6.159 2.056) 11.832 2.940 ( -19.502 6.251 -4.904) 21.058 3.537 ( -1.301 -4.191 1.132) 4.532 3.914 ( -8.750 6.258 -0.674) 10.778 4.361 ( -5.110 -1.476 -4.086) 6.707 4.945 ( 1.006 -0.438 -1.664) 1.994 5.040 ( -2.428 0.098 2.903) 3.786 5.287 ( -3.234 -1.308 -2.448) 4.261 5.674 ( -3.828 -11.506 7.147) 14.075 9.663 ( 10.371 2.831 1.160) 10.813 10.626 ( 3.134 -1.878 -1.905) 4.120 11.205 ( 14.133 0.482 -1.050) 14.180 13.200 ( -7.838 3.242 -0.293) 8.487 14.861 ( 2.521 4.705 -1.116) 5.453 15.042 ( -2.777 -4.824 1.793) 5.847 ======================= Grid point 522 (108/165) ======================= q-point: (-0.40 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.570 ( -13.774 6.395 6.783) 16.632 2.646 ( -18.731 2.971 -3.258) 19.243 3.417 ( -6.751 -4.884 -5.247) 9.847 3.757 ( -13.350 2.193 -6.237) 14.897 4.279 ( -2.558 -1.361 -1.240) 3.152 4.792 ( -13.047 -5.219 6.316) 15.406 5.064 ( 1.769 1.423 -0.563) 2.339 5.233 ( -3.148 1.110 -5.305) 6.267 5.457 ( -6.036 -11.633 6.880) 14.802 9.914 ( 13.906 3.454 0.229) 14.331 10.719 ( 8.811 -0.167 0.227) 8.816 11.458 ( 15.034 -2.203 -5.474) 16.151 13.085 ( -7.771 2.025 -0.689) 8.060 14.866 ( -1.960 -5.423 -4.903) 7.569 15.042 ( 1.055 8.391 9.230) 12.519 ======================= Grid point 523 (109/165) ======================= q-point: (-0.33 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.320 ( -21.062 6.505 7.683) 23.344 2.376 ( -15.006 0.354 3.965) 15.526 3.222 ( -9.492 -4.377 -11.068) 15.224 3.517 ( -14.500 -0.009 -9.965) 17.594 4.235 ( -1.810 -0.663 -0.030) 1.928 4.442 ( -20.464 -3.635 9.472) 22.841 5.060 ( -3.169 -0.647 -4.537) 5.572 5.106 ( -9.433 -6.531 4.177) 12.210 5.362 ( 4.927 -1.705 -1.341) 5.384 10.196 ( 14.597 1.485 -0.326) 14.676 10.931 ( 14.383 1.179 3.338) 14.812 11.675 ( 14.406 -6.251 -9.810) 18.516 12.982 ( -5.998 1.988 -1.928) 6.606 14.746 ( -4.171 -6.868 1.683) 8.210 15.180 ( 1.908 12.778 7.096) 14.740 ======================= Grid point 531 (110/165) ======================= q-point: ( 0.20 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.637 ( 8.689 9.652 -0.925) 13.020 2.741 ( 12.419 16.208 7.992) 21.927 3.350 ( 3.176 8.789 -4.839) 10.524 3.799 ( 9.223 12.412 -13.829) 20.745 4.253 ( 0.256 1.416 0.917) 1.706 4.707 ( 3.788 12.748 5.849) 14.528 5.066 ( -2.583 0.446 1.052) 2.824 5.201 ( -1.212 11.211 6.121) 12.831 5.339 ( 4.228 -1.075 -3.426) 5.548 9.948 ( -7.271 -11.981 -0.206) 14.016 10.697 ( -7.055 -8.008 1.645) 10.799 11.397 ( -8.823 -9.345 -4.757) 13.704 13.120 ( 4.876 6.279 -1.267) 8.050 14.731 ( -4.689 5.404 1.146) 7.246 15.256 ( 7.818 -8.804 2.593) 12.056 ======================= Grid point 532 (111/165) ======================= q-point: ( 0.27 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.863 ( 6.416 7.670 -4.161) 10.831 3.047 ( 4.412 14.918 7.263) 17.169 3.531 ( 7.805 7.478 2.727) 11.148 4.007 ( -2.485 11.793 -13.115) 17.811 4.329 ( 8.400 2.381 -1.096) 8.800 4.828 ( -0.665 5.881 1.954) 6.232 5.018 ( -3.593 2.770 2.391) 5.129 5.284 ( 0.617 5.771 3.589) 6.824 5.452 ( 9.058 -1.983 1.254) 9.357 9.708 ( -7.133 -9.731 0.649) 12.082 10.551 ( -2.938 -2.750 0.663) 4.079 11.162 ( -7.159 -9.541 -0.857) 11.958 13.272 ( 3.799 7.965 -0.921) 8.872 14.704 ( -3.663 4.462 0.811) 5.830 15.269 ( 4.214 -9.371 -0.745) 10.302 ======================= Grid point 533 (112/165) ======================= q-point: ( 0.33 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.989 ( -1.264 7.649 -3.468) 8.493 3.241 ( 4.696 9.409 5.053) 11.666 3.707 ( 1.973 4.158 7.207) 8.551 4.009 ( -7.815 14.410 -7.108) 17.868 4.545 ( 9.026 4.678 -5.785) 11.697 4.811 ( -3.893 0.484 -2.255) 4.525 5.015 ( -0.205 2.762 2.530) 3.752 5.336 ( 1.248 1.164 2.832) 3.307 5.578 ( 8.736 -5.329 3.377) 10.776 9.521 ( -4.175 -6.439 1.359) 7.793 10.537 ( 2.062 0.566 0.387) 2.173 10.959 ( -5.002 -8.399 1.907) 9.960 13.396 ( 0.407 8.205 -0.953) 8.270 14.704 ( -1.048 4.263 1.129) 4.533 15.218 ( 0.922 -9.321 -3.178) 9.891 ======================= Grid point 534 (113/165) ======================= q-point: ( 0.40 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.990 ( -6.266 6.684 -0.725) 9.190 3.403 ( 4.466 5.649 2.300) 7.559 3.626 ( -12.873 2.989 4.579) 13.987 4.086 ( -2.421 14.058 -1.374) 14.331 4.612 ( -7.258 1.804 -4.684) 8.824 4.811 ( 6.090 -0.355 -5.884) 8.475 5.045 ( 0.744 1.384 2.450) 2.911 5.349 ( 0.140 -0.975 2.182) 2.394 5.634 ( 5.593 -9.045 4.020) 11.369 9.449 ( 1.460 -2.648 1.594) 3.418 10.589 ( 1.554 -0.231 -0.717) 1.727 10.859 ( 2.928 -4.322 4.021) 6.589 13.438 ( -4.356 6.556 -0.938) 7.927 14.759 ( 1.948 4.876 0.978) 5.341 15.122 ( -1.154 -8.416 -3.730) 9.277 ======================= Grid point 536 (114/165) ======================= q-point: (-0.53 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.920 ( -8.340 5.088 0.186) 9.771 3.378 ( -19.271 5.423 3.537) 20.329 3.497 ( 1.872 0.856 1.485) 2.538 4.139 ( -6.836 10.673 -2.161) 12.857 4.448 ( -7.972 -4.080 -5.613) 10.569 4.909 ( 3.382 0.450 -2.758) 4.387 5.060 ( -0.082 0.275 2.256) 2.274 5.328 ( -1.727 0.351 0.358) 1.799 5.585 ( 0.535 -11.170 4.837) 12.184 9.519 ( 7.639 0.346 1.331) 7.762 10.573 ( 0.084 -2.492 -0.316) 2.513 10.979 ( 11.398 -0.534 2.452) 11.671 13.380 ( -7.973 4.024 -0.696) 8.958 14.851 ( 2.489 2.749 -2.446) 4.442 15.031 ( -0.710 -3.662 0.393) 3.751 ======================= Grid point 537 (115/165) ======================= q-point: (-0.47 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.803 ( -9.997 3.607 -0.250) 10.631 3.070 ( -20.471 3.524 5.203) 21.414 3.481 ( -4.376 0.028 -1.359) 4.583 4.035 ( -13.804 4.684 -8.856) 17.056 4.306 ( -3.181 -3.195 -1.547) 4.766 4.898 ( -4.120 -3.326 2.038) 5.673 5.058 ( 0.192 0.388 1.726) 1.779 5.312 ( -2.662 4.221 -1.883) 5.334 5.434 ( -4.412 -11.104 5.434) 13.126 9.707 ( 12.182 1.302 0.609) 12.266 10.586 ( 4.502 -2.025 0.310) 4.946 11.192 ( 13.151 -1.397 -0.846) 13.252 13.256 ( -9.080 2.053 -0.692) 9.335 14.832 ( -1.272 -6.332 -3.673) 7.429 15.090 ( 3.308 8.270 3.934) 9.737 ======================= Grid point 548 (116/165) ======================= q-point: ( 0.27 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.004 ( 6.796 6.212 -1.449) 9.321 3.311 ( -1.094 9.554 6.669) 11.703 3.641 ( 10.552 4.712 5.256) 12.696 4.276 ( -2.796 14.104 -10.763) 17.960 4.372 ( 10.840 1.315 -2.954) 11.312 4.889 ( -3.200 -0.121 -0.571) 3.253 5.055 ( -0.893 1.137 2.071) 2.526 5.389 ( -3.350 3.150 2.355) 5.166 5.400 ( 4.143 -1.814 2.173) 5.017 9.524 ( -4.407 -7.818 1.091) 9.041 10.534 ( -0.699 1.031 1.367) 1.849 10.967 ( -6.147 -9.487 2.250) 11.526 13.429 ( 4.703 7.055 -0.963) 8.534 14.796 ( -3.800 4.373 -2.315) 6.239 15.089 ( 2.975 -7.989 -0.025) 8.525 ======================= Grid point 549 (117/165) ======================= q-point: ( 0.33 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.136 ( -0.780 6.906 -0.509) 6.969 3.343 ( 1.929 0.080 4.812) 5.184 3.809 ( -0.033 5.843 10.850) 12.323 4.316 ( -6.091 14.931 -7.024) 17.589 4.624 ( 12.481 2.213 -7.379) 14.667 4.773 ( -7.612 -3.880 -3.866) 9.378 5.059 ( -0.255 1.486 2.355) 2.797 5.352 ( -1.674 0.476 2.760) 3.262 5.450 ( 5.236 -6.410 2.077) 8.533 9.412 ( -1.174 -4.011 1.312) 4.380 10.573 ( 1.843 3.059 2.320) 4.259 10.796 ( -2.587 -7.570 3.897) 8.899 13.541 ( 0.152 5.532 -1.338) 5.693 14.801 ( -0.916 5.116 -1.092) 5.310 15.038 ( 0.839 -8.080 -2.365) 8.460 ======================= Grid point 550 (118/165) ======================= q-point: (-0.60 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.111 ( -7.498 4.911 0.481) 8.976 3.389 ( 3.637 -4.152 3.959) 6.793 3.760 ( -10.860 6.660 9.550) 15.922 4.366 ( -5.339 13.023 -4.975) 14.928 4.554 ( -10.313 -7.565 -7.556) 14.855 4.819 ( 7.598 0.393 -4.382) 8.780 5.066 ( -0.287 0.473 2.285) 2.351 5.351 ( 0.367 1.914 1.813) 2.662 5.450 ( 2.901 -7.922 2.865) 8.909 9.411 ( 4.000 -0.958 1.313) 4.317 10.581 ( -2.842 -0.563 2.086) 3.570 10.796 ( 8.144 -1.630 4.117) 9.270 13.538 ( -5.241 2.845 -1.283) 6.100 14.847 ( 0.000 1.813 -2.219) 2.865 14.987 ( 2.007 -2.884 -1.268) 3.735 ======================= Grid point 564 (119/165) ======================= q-point: ( 0.33 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.270 ( -2.841 -5.681 2.149) 6.705 3.270 ( 2.841 5.681 2.149) 6.705 3.885 ( -0.000 -0.000 13.751) 13.751 4.573 ( -3.545 -7.090 -5.663) 9.742 4.573 ( 3.545 7.090 -5.663) 9.742 4.710 ( 0.000 -0.000 -8.930) 8.930 5.074 ( -0.000 -0.000 2.339) 2.339 5.364 ( -0.675 -1.350 2.294) 2.745 5.364 ( 0.675 1.350 2.294) 2.745 9.369 ( -0.000 -0.000 1.250) 1.250 10.661 ( -2.466 -4.932 3.894) 6.750 10.661 ( 2.466 4.932 3.894) 6.750 13.601 ( -0.000 -0.000 -1.594) 1.594 14.904 ( -2.156 -4.311 -1.936) 5.194 14.904 ( 2.156 4.311 -1.936) 5.194 ======================= Grid point 723 (120/165) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.734 ( 0.000 0.000 17.099) 17.099 1.734 ( 0.000 0.000 17.099) 17.099 2.485 ( 0.000 0.000 -13.069) 13.069 2.485 ( -0.000 0.000 -13.069) 13.069 2.885 ( 0.000 0.000 30.535) 30.535 4.199 ( 0.000 -0.000 0.628) 0.628 4.199 ( 0.000 0.000 0.628) 0.628 4.227 ( 0.000 -0.000 -26.096) 26.096 7.044 ( -0.000 0.000 2.808) 2.808 11.013 ( 0.000 -0.000 2.570) 2.570 11.013 ( 0.000 0.000 2.570) 2.570 12.719 ( 0.000 -0.000 -2.001) 2.001 12.719 ( 0.000 0.000 -2.001) 2.001 13.805 ( 0.000 -0.000 -0.152) 0.152 16.491 ( -0.000 0.000 0.662) 0.662 ======================= Grid point 724 (121/165) ======================= q-point: ( 0.07 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.760 ( 4.261 2.460 20.775) 21.350 1.827 ( 5.697 3.289 13.584) 15.093 2.481 ( 1.524 0.880 -10.107) 10.259 2.498 ( 1.119 0.646 -12.571) 12.637 3.093 ( 15.420 8.903 22.725) 28.869 4.210 ( 0.755 0.436 0.143) 0.883 4.253 ( 3.532 2.039 -13.502) 14.104 4.299 ( 6.952 4.014 -9.181) 12.196 6.714 ( -23.964 -13.836 3.866) 27.940 10.942 ( -5.064 -2.924 3.810) 6.979 11.248 ( 14.946 8.629 -0.898) 17.282 12.575 ( -11.914 -6.878 0.071) 13.757 12.743 ( 1.284 0.741 -3.102) 3.438 13.942 ( 11.013 6.359 -0.105) 12.718 16.282 ( -15.465 -8.928 1.908) 17.959 ======================= Grid point 725 (122/165) ======================= q-point: ( 0.13 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.928 ( 9.664 5.580 22.086) 24.745 1.987 ( 7.606 4.392 7.997) 11.878 2.558 ( 5.173 2.987 -4.922) 7.741 2.578 ( 5.825 3.363 -18.527) 19.711 3.523 ( 20.217 11.672 16.829) 28.778 4.236 ( 1.390 0.803 -0.527) 1.690 4.373 ( 6.912 3.990 -12.961) 15.221 4.520 ( 11.146 6.435 -2.408) 13.094 6.123 ( -23.735 -13.704 3.838) 27.675 10.780 ( -8.714 -5.031 3.971) 10.817 11.533 ( 7.674 4.431 -4.642) 10.004 12.166 ( -22.106 -12.763 4.945) 26.001 12.780 ( 1.935 1.117 -3.262) 3.953 14.249 ( 13.216 7.630 0.931) 15.289 15.910 ( -13.772 -7.951 0.442) 15.908 ======================= Grid point 726 (123/165) ======================= q-point: ( 0.20 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.165 ( 7.203 4.158 0.809) 8.356 2.181 ( 11.120 6.420 16.145) 20.628 2.726 ( 9.118 5.265 2.213) 10.759 2.775 ( 11.191 6.461 -21.646) 25.210 3.996 ( 19.322 11.156 14.006) 26.343 4.275 ( 1.894 1.094 -1.445) 2.622 4.574 ( 9.947 5.743 -6.967) 13.434 4.786 ( 10.685 6.169 0.679) 12.356 5.666 ( -14.490 -8.366 2.667) 16.943 10.541 ( -11.475 -6.625 3.278) 13.649 11.515 ( -16.542 -9.550 -8.890) 21.068 11.692 ( -8.793 -5.077 11.390) 15.259 12.836 ( 2.838 1.638 -2.663) 4.223 14.495 ( 7.369 4.255 3.130) 9.067 15.684 ( -5.886 -3.399 -4.373) 8.082 ======================= Grid point 727 (124/165) ======================= q-point: ( 0.27 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.313 ( 5.338 3.082 -4.604) 7.694 2.420 ( 9.107 5.258 4.300) 11.361 2.979 ( 12.180 7.032 7.734) 16.050 3.094 ( 15.268 8.815 -16.184) 23.932 4.320 ( 1.881 1.086 -2.557) 3.355 4.399 ( 14.629 8.446 12.309) 20.901 4.806 ( 8.064 4.656 0.687) 9.337 4.966 ( 4.526 2.613 -0.811) 5.289 5.502 ( 1.681 0.971 3.025) 3.594 10.254 ( -12.764 -7.369 2.328) 14.922 11.036 ( -18.620 -10.750 1.590) 21.560 11.568 ( -6.148 -3.550 1.470) 7.250 12.912 ( 3.641 2.102 -1.789) 4.569 14.607 ( 2.868 1.656 4.486) 5.576 15.592 ( -2.990 -1.726 -7.911) 8.631 ======================= Grid point 728 (125/165) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.414 ( 3.351 1.934 -6.350) 7.436 2.611 ( 7.247 4.184 -4.499) 9.501 3.277 ( 12.852 7.420 9.579) 17.663 3.440 ( 13.215 7.630 -8.844) 17.637 4.356 ( 1.066 0.615 -3.707) 3.906 4.652 ( 5.812 3.355 11.059) 12.936 4.870 ( 1.471 0.849 4.066) 4.407 5.134 ( 9.076 5.240 -3.689) 11.111 5.678 ( 10.552 6.092 5.188) 13.243 9.960 ( -11.929 -6.887 1.622) 13.870 10.700 ( -9.936 -5.736 1.919) 11.632 11.392 ( -8.470 -4.890 0.566) 9.796 13.001 ( 3.778 2.181 -1.034) 4.483 14.657 ( 1.809 1.044 4.799) 5.234 15.512 ( -4.084 -2.358 -9.165) 10.307 ======================= Grid point 729 (126/165) ======================= q-point: ( 0.40 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.471 ( 1.517 0.876 -5.797) 6.055 2.752 ( 4.518 2.608 -8.262) 9.771 3.560 ( 10.880 6.282 9.059) 15.489 3.677 ( 6.816 3.935 -1.308) 7.978 4.364 ( -0.457 -0.264 -4.620) 4.650 4.695 ( 0.503 0.290 5.250) 5.282 4.970 ( 5.206 3.005 3.403) 6.907 5.323 ( 6.548 3.780 -1.290) 7.670 5.917 ( 9.008 5.201 5.166) 11.614 9.715 ( -8.586 -4.957 1.267) 9.995 10.561 ( -2.521 -1.456 0.195) 2.918 11.195 ( -7.728 -4.462 1.139) 8.996 13.081 ( 2.867 1.655 -0.518) 3.351 14.703 ( 2.204 1.272 4.719) 5.361 15.399 ( -5.431 -3.136 -8.624) 10.663 ======================= Grid point 730 (127/165) ======================= q-point: ( 0.47 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.485 ( -0.275 -0.159 -4.072) 4.085 2.810 ( 0.247 0.142 -7.367) 7.372 3.766 ( 6.274 3.623 6.844) 9.966 3.772 ( 1.710 0.987 3.605) 4.110 4.336 ( -1.768 -1.021 -4.564) 5.000 4.722 ( 1.683 0.972 -0.460) 1.997 5.066 ( 2.709 1.564 1.760) 3.590 5.426 ( 2.024 1.169 0.298) 2.356 6.072 ( 3.785 2.185 3.908) 5.863 9.575 ( -3.060 -1.767 1.052) 3.687 10.548 ( 0.531 0.307 -2.400) 2.477 11.064 ( -2.704 -1.561 1.648) 3.530 13.128 ( 0.991 0.572 -0.166) 1.156 14.758 ( 2.254 1.301 3.955) 4.735 15.274 ( -4.800 -2.771 -5.815) 8.033 ======================= Grid point 731 (128/165) ======================= q-point: (-0.47 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.458 ( -2.068 -1.194 -1.547) 2.845 2.767 ( -3.644 -2.104 -3.363) 5.386 3.765 ( -2.487 -1.436 3.780) 4.747 3.830 ( -1.217 -0.702 1.730) 2.228 4.299 ( -1.050 -0.606 -1.862) 2.222 4.767 ( 2.229 1.287 -4.232) 4.953 5.093 ( -0.507 -0.293 -0.573) 0.819 5.413 ( -3.191 -1.842 1.404) 3.943 6.085 ( -2.682 -1.548 2.758) 4.147 9.579 ( 3.383 1.953 0.729) 3.974 10.559 ( 0.556 0.321 -3.518) 3.576 11.090 ( 4.762 2.749 -0.479) 5.520 13.124 ( -1.306 -0.754 0.149) 1.515 14.794 ( 0.527 0.304 0.912) 1.096 15.198 ( -1.310 -0.756 0.672) 1.655 ======================= Grid point 732 (129/165) ======================= q-point: (-0.40 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.389 ( -3.812 -2.201 1.684) 4.713 2.655 ( -5.601 -3.234 0.477) 6.485 3.638 ( -8.675 -5.009 2.000) 10.215 3.715 ( -8.081 -4.666 -4.386) 10.311 4.289 ( -0.086 -0.050 1.602) 1.605 4.835 ( 3.655 2.110 -6.924) 8.109 5.036 ( -4.446 -2.567 -2.188) 5.581 5.282 ( -7.697 -4.444 1.828) 9.073 5.953 ( -8.277 -4.779 2.175) 9.802 9.727 ( 9.023 5.210 0.183) 10.421 10.601 ( 3.685 2.127 -3.493) 5.505 11.258 ( 8.872 5.122 -4.109) 11.038 13.069 ( -3.279 -1.893 0.529) 3.823 14.782 ( -1.251 -0.722 -2.882) 3.224 15.211 ( 2.045 1.181 8.438) 8.762 ======================= Grid point 733 (130/165) ======================= q-point: (-0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.281 ( -5.400 -3.118 5.541) 8.342 2.518 ( -5.909 -3.412 3.335) 7.595 3.361 ( -14.629 -8.446 -0.896) 16.916 3.481 ( -11.346 -6.551 -8.439) 15.584 4.282 ( -0.587 -0.339 2.764) 2.846 4.840 ( -9.739 -5.623 -2.193) 11.457 4.961 ( 3.509 2.026 -6.053) 7.284 5.075 ( -9.236 -5.332 -0.683) 10.687 5.722 ( -10.653 -6.151 1.774) 12.428 9.985 ( 12.565 7.254 -0.562) 14.520 10.753 ( 9.536 5.505 -2.759) 11.351 11.483 ( 10.040 5.796 -7.504) 13.810 12.978 ( -4.338 -2.504 1.012) 5.110 14.747 ( -1.701 -0.982 -4.315) 4.741 15.272 ( 2.841 1.640 13.279) 13.678 ======================= Grid point 734 (131/165) ======================= q-point: (-0.27 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.139 ( -6.585 -3.802 9.830) 12.427 2.384 ( -5.510 -3.181 7.811) 10.074 2.981 ( -16.974 -9.800 -6.075) 20.520 3.204 ( -11.925 -6.885 -11.291) 17.807 4.262 ( -1.103 -0.637 2.669) 2.957 4.506 ( -17.668 -10.201 5.980) 21.260 4.839 ( -9.951 -5.745 -8.634) 14.372 5.036 ( -1.541 -0.890 -4.619) 4.950 5.535 ( -2.085 -1.204 0.625) 2.487 10.295 ( 13.488 7.787 -1.294) 15.628 11.040 ( 14.295 8.253 0.626) 16.519 11.720 ( 10.348 5.974 -11.768) 16.771 12.875 ( -4.253 -2.455 1.492) 5.132 14.691 ( -3.586 -2.070 -4.063) 5.801 15.347 ( 4.014 2.318 15.116) 15.810 ======================= Grid point 735 (132/165) ======================= q-point: (-0.20 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.980 ( -6.833 -3.945 14.048) 16.113 2.249 ( -6.573 -3.795 18.795) 20.270 2.613 ( -13.099 -7.562 -16.096) 22.088 2.937 ( -10.574 -6.105 -13.386) 18.118 4.041 ( -21.405 -12.358 11.862) 27.415 4.235 ( -1.114 -0.643 2.151) 2.506 4.605 ( -9.673 -5.585 -13.517) 17.535 4.847 ( -12.349 -7.130 -2.727) 14.518 5.696 ( 14.098 8.140 0.172) 16.280 10.597 ( 11.883 6.861 -1.576) 13.812 11.351 ( 9.967 5.754 5.598) 12.798 11.991 ( 13.503 7.796 -15.547) 22.019 12.786 ( -3.178 -1.835 1.648) 4.022 14.549 ( -9.138 -5.276 -2.320) 10.804 15.496 ( 9.633 5.562 13.434) 17.442 ======================= Grid point 736 (133/165) ======================= q-point: (-0.13 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.832 ( -5.468 -3.157 17.268) 18.386 2.052 ( -9.701 -5.601 23.257) 25.814 2.420 ( -3.455 -1.995 -17.563) 18.010 2.718 ( -8.038 -4.641 -14.538) 17.248 3.533 ( -21.216 -12.249 17.213) 29.941 4.212 ( -0.751 -0.434 1.568) 1.792 4.402 ( -7.335 -4.235 -18.539) 20.382 4.543 ( -12.568 -7.256 -1.909) 14.637 6.138 ( 23.024 13.293 2.578) 26.711 10.836 ( 8.324 4.806 -0.928) 9.657 11.429 ( -3.741 -2.160 4.084) 5.945 12.343 ( 15.090 8.712 -10.729) 20.463 12.730 ( -1.588 -0.917 1.062) 2.119 14.263 ( -14.466 -8.352 -0.585) 16.714 15.823 ( 18.025 10.407 8.817) 22.604 ======================= Grid point 737 (134/165) ======================= q-point: (-0.07 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.738 ( -2.258 -1.303 18.436) 18.620 1.845 ( -7.220 -4.169 17.497) 19.382 2.415 ( 2.370 1.368 -10.314) 10.671 2.565 ( -5.005 -2.889 -14.472) 15.583 3.091 ( -15.460 -8.926 23.664) 29.643 4.200 ( -0.275 -0.159 1.064) 1.111 4.271 ( -3.745 -2.162 -23.040) 23.442 4.296 ( -7.835 -4.524 -1.069) 9.111 6.716 ( 23.698 13.682 3.679) 27.610 10.979 ( 3.771 2.177 0.685) 4.407 11.207 ( -13.025 -7.520 2.527) 15.251 12.628 ( 8.346 4.818 -4.540) 10.653 12.711 ( -0.142 -0.082 -0.346) 0.383 13.942 ( -11.117 -6.419 -0.127) 12.838 16.268 ( 17.177 9.917 3.287) 20.104 ======================= Grid point 739 (135/165) ======================= q-point: ( 0.07 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.831 ( 6.131 4.981 18.523) 20.137 1.974 ( 3.592 10.227 16.994) 20.157 2.442 ( 4.696 0.106 -12.725) 13.564 2.631 ( 0.186 8.361 -13.550) 15.923 3.401 ( 11.348 20.042 18.348) 29.447 4.208 ( 0.873 0.202 -0.819) 1.214 4.371 ( 3.318 7.613 -17.812) 19.653 4.444 ( 5.503 10.779 -0.452) 12.111 6.282 ( -14.778 -24.749 3.598) 29.049 10.858 ( -6.245 -6.299 1.880) 9.067 11.439 ( 8.421 7.515 -0.081) 11.287 12.355 ( -15.195 -14.933 -2.069) 21.405 12.751 ( 2.559 0.682 -2.140) 3.405 14.171 ( 8.148 14.791 0.100) 16.887 15.971 ( -7.866 -18.919 4.271) 20.930 ======================= Grid point 740 (136/165) ======================= q-point: ( 0.13 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.035 ( 9.671 6.103 13.115) 17.400 2.166 ( 5.233 11.698 13.456) 18.582 2.585 ( 9.531 3.676 -11.727) 15.552 2.755 ( 3.334 10.416 -13.092) 17.059 3.838 ( 14.938 18.335 14.550) 27.768 4.239 ( 2.344 0.304 -1.152) 2.629 4.534 ( 4.968 10.415 -10.888) 15.865 4.684 ( 9.053 9.659 0.203) 13.240 5.805 ( -14.302 -16.058 2.531) 21.652 10.647 ( -9.065 -8.306 2.308) 12.509 11.582 ( 3.228 -0.289 -2.978) 4.401 11.841 ( -21.810 -18.484 3.155) 28.762 12.809 ( 2.596 1.974 -2.547) 4.138 14.447 ( 6.732 10.776 1.727) 12.823 15.700 ( -4.341 -11.385 0.432) 12.192 ======================= Grid point 741 (137/165) ======================= q-point: ( 0.20 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.254 ( 7.545 6.094 1.455) 9.808 2.380 ( 5.164 11.708 8.218) 15.208 2.848 ( 12.824 7.972 -1.318) 15.158 2.970 ( 8.929 11.446 -14.051) 20.203 4.233 ( 9.443 7.133 8.512) 14.578 4.316 ( 6.638 7.641 2.170) 10.352 4.751 ( 7.017 10.773 -5.227) 13.878 4.915 ( 6.130 6.400 2.258) 9.145 5.499 ( -5.051 -7.547 1.726) 9.244 10.380 ( -10.929 -9.266 1.832) 14.445 11.271 ( -21.483 -13.734 0.989) 25.517 11.576 ( -0.866 -6.445 1.089) 6.594 12.885 ( 2.997 3.347 -2.063) 4.944 14.603 ( 1.867 5.733 3.786) 7.119 15.578 ( -0.339 -6.615 -4.731) 8.140 ======================= Grid point 742 (138/165) ======================= q-point: ( 0.27 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.420 ( 3.524 7.535 -4.361) 9.392 2.574 ( 4.275 10.109 -0.057) 10.976 3.161 ( 11.606 10.730 7.607) 17.542 3.289 ( 13.343 10.201 -12.558) 20.971 4.320 ( 2.976 -0.477 -1.154) 3.227 4.594 ( 7.913 9.692 9.455) 15.682 4.916 ( -2.934 5.293 4.692) 7.658 5.033 ( 7.749 4.709 -4.538) 10.140 5.529 ( 10.122 1.239 3.670) 10.838 10.089 ( -11.383 -8.692 1.284) 14.380 10.838 ( -13.993 -8.920 2.302) 16.753 11.450 ( -5.100 -7.323 0.197) 8.926 12.979 ( 3.031 4.619 -1.371) 5.692 14.657 ( 0.169 2.800 4.606) 5.393 15.514 ( -0.667 -5.591 -7.653) 9.501 ======================= Grid point 743 (139/165) ======================= q-point: ( 0.33 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.532 ( -0.552 9.500 -4.194) 10.399 2.734 ( 3.089 8.196 -6.710) 11.034 3.465 ( 10.081 10.860 8.810) 17.239 3.583 ( 9.379 6.106 -5.931) 12.666 4.360 ( 1.705 0.312 -3.096) 3.548 4.719 ( -1.112 3.251 7.275) 8.045 4.929 ( 2.452 4.013 3.336) 5.766 5.236 ( 7.891 4.635 -2.224) 9.417 5.762 ( 12.424 1.906 4.950) 13.509 9.819 ( -9.837 -6.890 1.057) 12.056 10.604 ( -5.573 -3.819 1.376) 6.894 11.267 ( -6.810 -6.876 0.654) 9.700 13.077 ( 2.059 5.379 -0.799) 5.814 14.686 ( 1.002 1.539 4.646) 4.996 15.427 ( -2.742 -5.782 -8.389) 10.551 ======================= Grid point 744 (140/165) ======================= q-point: ( 0.40 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.594 ( -4.178 10.846 -2.383) 11.865 2.835 ( -0.127 5.863 -9.244) 10.947 3.710 ( 5.603 6.200 6.282) 10.454 3.738 ( 4.853 3.923 2.596) 6.759 4.377 ( -1.434 1.919 -4.634) 5.216 4.717 ( -0.236 1.397 1.981) 2.436 5.026 ( 3.592 2.228 2.617) 4.971 5.382 ( 4.583 1.883 -0.348) 4.967 5.962 ( 9.113 -0.962 4.232) 10.093 9.623 ( -5.638 -4.136 1.037) 7.069 10.541 ( -0.095 -0.438 -0.810) 0.926 11.098 ( -4.742 -4.796 1.542) 6.919 13.151 ( 0.002 5.217 -0.386) 5.231 14.728 ( 2.205 1.079 4.262) 4.918 15.309 ( -3.756 -5.488 -7.132) 9.751 ======================= Grid point 745 (141/165) ======================= q-point: ( 0.47 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.606 ( -7.339 11.512 -0.511) 13.662 2.838 ( -4.534 2.811 -6.972) 8.779 3.757 ( 0.835 -2.198 4.326) 4.924 3.865 ( 0.354 5.607 3.981) 6.886 4.348 ( -3.605 2.065 -3.299) 5.305 4.747 ( 1.778 1.366 -2.620) 3.449 5.083 ( 1.366 0.148 0.651) 1.521 5.426 ( -0.099 -1.103 0.920) 1.440 6.045 ( 3.439 -4.737 3.016) 6.585 9.551 ( 0.505 -0.646 0.937) 1.245 10.552 ( 0.558 0.162 -2.883) 2.941 11.039 ( 1.943 -0.934 1.119) 2.430 13.177 ( -2.579 4.071 -0.032) 4.819 14.776 ( 1.888 0.554 2.436) 3.131 15.205 ( -2.033 -3.854 -2.871) 5.218 ======================= Grid point 747 (142/165) ======================= q-point: (-0.47 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.568 ( -10.347 11.448 0.993) 15.463 2.746 ( -6.947 -0.090 -2.054) 7.244 3.700 ( -3.920 -4.740 3.432) 7.044 3.833 ( -7.513 0.776 -2.049) 7.826 4.314 ( -2.184 1.527 0.322) 2.684 4.805 ( 2.685 2.549 -5.486) 6.618 5.073 ( -1.896 -1.387 -1.481) 2.777 5.355 ( -5.135 -3.575 1.755) 6.498 5.985 ( -2.738 -8.092 2.253) 8.835 9.628 ( 6.782 2.729 0.587) 7.334 10.567 ( 1.654 0.546 -3.208) 3.650 11.141 ( 8.150 2.036 -1.918) 8.616 13.143 ( -4.846 2.347 0.335) 5.395 14.792 ( -0.271 -0.270 -1.625) 1.669 15.177 ( 1.786 -1.254 4.634) 5.123 ======================= Grid point 748 (143/165) ======================= q-point: (-0.40 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.470 ( -12.634 8.832 2.373) 15.597 2.615 ( -7.170 -0.255 2.705) 7.668 3.507 ( -10.931 -7.493 1.193) 13.306 3.642 ( -12.318 -2.739 -6.852) 14.359 4.296 ( -1.174 0.321 2.192) 2.507 4.885 ( 1.793 1.872 -6.843) 7.317 4.989 ( -4.926 -0.792 -1.679) 5.264 5.185 ( -8.866 -4.631 1.053) 10.058 5.799 ( -7.335 -10.134 1.962) 12.663 9.832 ( 11.576 4.856 -0.065) 12.553 10.652 ( 6.742 2.879 -2.911) 7.888 11.334 ( 10.745 2.168 -5.142) 12.108 13.060 ( -6.110 0.715 0.700) 6.191 14.773 ( -1.423 0.048 -4.052) 4.295 15.224 ( 3.594 0.161 10.457) 11.059 ======================= Grid point 749 (144/165) ======================= q-point: (-0.33 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.312 ( -12.424 4.234 5.326) 14.165 2.494 ( -7.851 1.988 6.336) 10.283 3.179 ( -16.066 -9.018 -2.747) 18.627 3.370 ( -13.749 -4.579 -9.861) 17.528 4.274 ( -1.149 -0.581 2.369) 2.696 4.715 ( -14.591 -5.930 2.195) 15.902 4.974 ( -10.183 -3.341 -4.566) 11.649 5.036 ( 2.493 4.080 -4.743) 6.735 5.560 ( -6.425 -9.365 1.523) 11.458 10.114 ( 14.181 5.103 -0.869) 15.097 10.875 ( 13.175 6.324 -1.029) 14.651 11.545 ( 11.668 -0.042 -8.225) 14.275 12.953 ( -6.106 -0.154 0.932) 6.179 14.743 ( -2.685 0.558 -4.137) 4.964 15.295 ( 3.905 0.997 12.913) 13.527 ======================= Grid point 750 (145/165) ======================= q-point: (-0.27 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.132 ( -11.316 1.929 9.719) 15.041 2.372 ( -8.717 1.984 12.828) 15.636 2.799 ( -16.262 -7.454 -10.265) 20.624 3.084 ( -12.795 -5.109 -12.050) 18.303 4.242 ( -2.182 -1.620 2.804) 3.905 4.332 ( -20.294 -5.998 7.717) 22.525 4.758 ( -11.298 -1.970 -9.625) 14.972 4.987 ( -9.826 -3.787 -2.598) 10.846 5.521 ( 9.573 -0.238 -0.022) 9.576 10.414 ( 14.456 3.702 -1.219) 14.972 11.216 ( 14.974 9.026 3.827) 17.898 11.744 ( 14.064 -3.962 -12.110) 18.978 12.853 ( -5.068 0.080 0.697) 5.116 14.666 ( -6.848 -0.695 -2.555) 7.342 15.399 ( 6.416 3.271 12.020) 14.012 ======================= Grid point 751 (146/165) ======================= q-point: (-0.20 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.962 ( -9.879 1.724 14.450) 17.589 2.201 ( -11.420 -1.680 21.715) 24.592 2.520 ( -9.331 -0.832 -18.564) 20.794 2.830 ( -10.339 -4.626 -13.491) 17.615 3.855 ( -24.203 -5.386 13.993) 28.471 4.222 ( -1.202 -0.272 0.395) 1.294 4.547 ( -10.943 -0.547 -13.935) 17.727 4.712 ( -13.785 -5.354 -1.123) 14.830 5.818 ( 20.895 3.134 1.366) 21.173 10.678 ( 12.367 1.048 -0.392) 12.418 11.473 ( 2.635 6.353 4.950) 8.474 12.011 ( 22.395 -5.269 -10.372) 25.236 12.782 ( -3.508 1.074 -0.384) 3.689 14.470 ( -13.647 -2.490 -0.538) 13.883 15.616 ( 13.464 5.747 8.441) 16.898 ======================= Grid point 756 (147/165) ======================= q-point: ( 0.13 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.185 ( 8.450 8.481 7.041) 13.889 2.415 ( 6.787 11.642 15.034) 20.190 2.730 ( 8.735 10.988 -12.313) 18.672 2.995 ( 3.696 13.276 -11.718) 18.090 4.198 ( 4.795 10.690 8.162) 14.279 4.286 ( 6.308 9.906 2.546) 12.017 4.749 ( 6.120 10.046 -8.992) 14.807 4.912 ( 4.439 12.514 1.282) 13.340 5.515 ( -7.599 -11.939 0.503) 14.161 10.441 ( -7.998 -11.827 0.068) 14.278 11.381 ( -5.630 -19.915 7.160) 21.899 11.594 ( -12.071 -4.366 -9.289) 15.845 12.866 ( 3.263 3.744 -1.257) 5.123 14.642 ( 2.208 7.683 1.218) 8.087 15.488 ( 0.642 -9.105 3.130) 9.649 ======================= Grid point 757 (148/165) ======================= q-point: ( 0.20 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.406 ( 6.764 8.603 -0.469) 10.954 2.651 ( 4.097 14.694 7.228) 16.880 3.041 ( 13.514 10.599 -2.861) 17.412 3.232 ( 7.176 14.238 -10.248) 18.954 4.268 ( 2.133 0.467 1.088) 2.439 4.578 ( 7.207 13.462 7.046) 16.817 4.955 ( 6.908 7.370 -5.613) 11.556 5.066 ( -3.057 9.780 4.347) 11.131 5.372 ( 4.459 -4.972 0.479) 6.696 10.171 ( -9.140 -11.033 0.105) 14.327 10.981 ( -13.896 -14.145 2.583) 19.996 11.446 ( -3.759 -6.284 -2.269) 7.666 12.974 ( 3.653 5.431 -1.225) 6.659 14.704 ( -1.139 3.911 3.178) 5.167 15.433 ( 1.800 -7.347 -2.481) 7.961 ======================= Grid point 758 (149/165) ======================= q-point: ( 0.27 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.598 ( 4.569 9.440 -2.915) 10.885 2.842 ( -0.189 16.267 0.659) 16.281 3.388 ( 13.040 10.605 3.637) 17.197 3.506 ( 7.711 11.458 -8.828) 16.392 4.313 ( 3.028 0.072 -0.058) 3.029 4.768 ( 1.940 7.175 5.895) 9.487 4.999 ( -5.086 3.046 2.250) 6.341 5.164 ( 5.614 7.565 -2.214) 9.677 5.537 ( 13.274 -0.630 3.237) 13.678 9.907 ( -9.041 -9.221 0.271) 12.916 10.675 ( -8.260 -6.939 1.887) 10.951 11.297 ( -5.147 -7.467 -0.332) 9.075 13.099 ( 3.117 7.044 -0.938) 7.760 14.707 ( -1.313 2.006 3.885) 4.565 15.379 ( 0.271 -7.399 -5.609) 9.288 ======================= Grid point 759 (150/165) ======================= q-point: ( 0.33 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.750 ( 0.962 10.473 -1.024) 10.567 2.976 ( -3.453 16.193 -4.817) 17.244 3.674 ( 5.880 3.541 -3.661) 7.779 3.708 ( 6.145 12.158 5.684) 14.760 4.385 ( 3.498 2.244 -2.893) 5.063 4.778 ( -4.485 2.179 3.152) 5.899 5.005 ( 1.308 3.251 2.556) 4.338 5.317 ( 5.084 3.297 -0.821) 6.115 5.749 ( 12.096 -3.125 3.636) 13.011 9.680 ( -6.928 -6.846 0.625) 9.760 10.548 ( -1.854 -1.529 0.799) 2.533 11.128 ( -5.227 -6.708 0.948) 8.557 13.214 ( 1.022 7.848 -0.646) 7.941 14.714 ( 0.441 1.227 3.814) 4.030 15.290 ( -1.624 -7.386 -6.365) 9.884 ======================= Grid point 760 (151/165) ======================= q-point: ( 0.40 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.836 ( -3.215 10.152 2.543) 10.948 3.039 ( -8.338 15.891 -8.735) 19.958 3.716 ( 0.586 -1.738 1.855) 2.609 3.920 ( 2.841 10.058 5.384) 11.757 4.443 ( -2.065 4.335 -4.265) 6.423 4.733 ( -0.208 -0.173 -0.605) 0.663 5.059 ( 1.672 1.148 1.599) 2.583 5.399 ( 2.177 -0.056 0.471) 2.228 5.879 ( 8.198 -6.982 2.809) 11.129 9.544 ( -2.020 -3.655 0.892) 4.270 10.545 ( 0.668 0.881 -1.087) 1.551 11.006 ( -1.266 -4.288 1.740) 4.798 13.282 ( -2.264 7.250 -0.317) 7.602 14.748 ( 1.887 0.978 2.815) 3.527 15.187 ( -1.711 -6.342 -4.575) 8.005 ======================= Grid point 761 (152/165) ======================= q-point: (-0.53 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.842 ( -5.915 6.705 4.018) 9.803 2.997 ( -14.835 16.579 -7.019) 23.328 3.686 ( -0.514 -4.521 4.411) 6.338 3.982 ( -5.295 5.567 0.279) 7.688 4.398 ( -5.297 1.967 -0.921) 5.725 4.778 ( 3.492 1.976 -4.293) 5.876 5.079 ( -0.015 -0.299 -0.150) 0.335 5.388 ( -2.070 -2.353 1.383) 3.425 5.889 ( 2.802 -10.316 2.022) 10.880 9.544 ( 4.238 -0.157 0.874) 4.330 10.557 ( -0.041 0.336 -2.167) 2.194 11.023 ( 5.883 -0.706 0.435) 5.941 13.277 ( -5.521 5.358 0.099) 7.695 14.785 ( 1.042 0.398 -0.480) 1.215 15.125 ( 1.147 -3.733 0.779) 3.982 ======================= Grid point 762 (153/165) ======================= q-point: (-0.47 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.755 ( -8.687 1.222 0.279) 8.777 2.882 ( -17.247 17.816 1.612) 24.849 3.583 ( -5.629 -6.535 3.486) 9.303 3.850 ( -12.377 0.542 -5.659) 13.620 4.333 ( -2.930 -0.099 1.361) 3.232 4.870 ( 2.966 3.502 -4.747) 6.603 5.052 ( -2.528 -0.245 -1.493) 2.946 5.285 ( -6.443 -2.658 1.615) 7.154 5.772 ( -2.717 -12.377 1.803) 12.799 9.682 ( 9.665 2.371 0.488) 9.964 10.580 ( 3.210 0.656 -2.106) 3.895 11.167 ( 9.619 0.479 -2.267) 9.894 13.202 ( -7.607 3.007 0.427) 8.191 14.789 ( -0.375 -0.050 -3.585) 3.605 15.153 ( 4.047 -0.813 6.429) 7.640 ======================= Grid point 763 (154/165) ======================= q-point: (-0.40 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.577 ( -12.044 0.954 -1.033) 12.126 2.759 ( -15.140 13.416 7.764) 21.668 3.348 ( -12.458 -7.678 0.080) 14.634 3.591 ( -15.222 -2.521 -8.702) 17.715 4.291 ( -1.527 -0.738 1.570) 2.311 4.865 ( -6.872 -2.631 -1.030) 7.430 5.036 ( -0.174 2.091 -1.666) 2.679 5.139 ( -7.770 2.795 -1.546) 8.401 5.558 ( -6.152 -13.064 1.896) 14.564 9.913 ( 13.065 2.870 -0.269) 13.379 10.710 ( 10.185 2.370 -1.145) 10.520 11.343 ( 10.263 -1.008 -4.460) 11.236 13.083 ( -7.966 1.255 0.428) 8.076 14.780 ( -0.836 0.111 -3.282) 3.389 15.232 ( 4.476 1.196 8.120) 9.349 ======================= Grid point 764 (155/165) ======================= q-point: (-0.33 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.373 ( -12.458 1.790 2.135) 12.766 2.613 ( -13.661 7.352 10.984) 19.009 3.021 ( -16.069 -5.283 -5.753) 17.867 3.287 ( -15.317 -3.732 -10.320) 18.843 4.260 ( -1.390 -0.532 1.486) 2.103 4.617 ( -16.383 -3.474 5.236) 17.547 4.934 ( -9.199 -0.386 -5.106) 10.528 5.125 ( -6.862 3.227 -1.372) 7.706 5.372 ( 2.621 -7.528 0.813) 8.012 10.181 ( 14.615 1.457 -0.775) 14.708 10.989 ( 17.671 3.878 1.678) 18.169 11.493 ( 9.384 -3.933 -6.302) 11.968 12.961 ( -6.791 0.693 -0.117) 6.827 14.748 ( -2.951 -0.816 -1.035) 3.232 15.336 ( 4.910 3.547 6.484) 8.873 ======================= Grid point 772 (156/165) ======================= q-point: ( 0.20 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.593 ( 6.351 9.545 -1.459) 11.557 2.957 ( 10.181 14.831 8.982) 20.107 3.260 ( 8.806 10.637 -3.290) 14.195 3.535 ( 5.641 15.297 -8.948) 18.598 4.281 ( 0.916 0.971 1.034) 1.689 4.811 ( 2.278 8.916 3.375) 9.802 5.044 ( 1.673 2.248 -1.929) 3.402 5.288 ( -3.224 4.608 -0.265) 5.630 5.308 ( 7.409 5.041 2.121) 9.209 9.941 ( -6.765 -11.450 -0.286) 13.302 10.728 ( -6.938 -10.109 0.942) 12.297 11.314 ( -5.503 -6.889 -2.360) 9.127 13.102 ( 4.643 7.092 -0.402) 8.486 14.758 ( -1.710 1.552 0.969) 2.505 15.289 ( 1.012 -6.761 0.643) 6.866 ======================= Grid point 773 (157/165) ======================= q-point: ( 0.27 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.791 ( 5.032 9.551 -2.028) 10.984 3.206 ( -0.832 18.176 6.263) 19.243 3.557 ( 13.511 6.326 -2.602) 15.144 3.763 ( 3.078 13.655 -5.621) 15.084 4.327 ( 3.622 1.195 0.035) 3.814 4.874 ( -2.360 3.035 2.356) 4.508 5.048 ( -1.802 1.964 0.807) 2.785 5.312 ( -0.466 6.538 -0.372) 6.565 5.502 ( 11.522 -2.691 2.340) 12.061 9.718 ( -6.454 -9.276 0.222) 11.303 10.571 ( -3.096 -2.940 1.035) 4.394 11.148 ( -5.209 -7.317 -0.104) 8.983 13.257 ( 3.660 8.212 -0.524) 9.006 14.740 ( -1.587 1.356 2.032) 2.913 15.225 ( -0.047 -7.641 -2.944) 8.189 ======================= Grid point 774 (158/165) ======================= q-point: ( 0.33 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.947 ( 1.166 9.333 -0.877) 9.446 3.329 ( -3.451 14.818 3.265) 15.561 3.741 ( -1.233 5.815 -5.430) 8.051 3.960 ( 4.983 12.125 3.981) 13.700 4.442 ( 6.553 3.017 -3.752) 8.132 4.791 ( -6.933 -1.322 0.619) 7.086 5.059 ( 0.203 2.196 1.583) 2.715 5.368 ( 1.436 1.749 0.215) 2.273 5.641 ( 9.788 -7.189 2.101) 12.324 9.544 ( -3.674 -6.400 0.612) 7.405 10.549 ( 0.433 1.676 0.651) 1.850 10.994 ( -3.597 -6.579 1.343) 7.617 13.380 ( 0.500 8.038 -0.545) 8.072 14.742 ( 0.177 1.699 2.125) 2.727 15.137 ( -0.839 -7.601 -3.925) 8.595 ======================= Grid point 775 (159/165) ======================= q-point: ( 0.40 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.002 ( -4.737 7.143 1.037) 8.633 3.398 ( -5.463 13.938 -1.517) 15.047 3.698 ( -7.368 3.424 2.057) 8.381 4.114 ( -0.954 8.708 2.196) 9.032 4.526 ( -5.705 2.136 -2.745) 6.682 4.705 ( 4.709 -1.654 -3.155) 5.905 5.081 ( 0.033 1.088 0.882) 1.400 5.387 ( 0.020 -0.873 1.029) 1.349 5.694 ( 6.478 -10.605 1.519) 12.520 9.476 ( 1.641 -2.914 0.792) 3.437 10.577 ( -0.747 2.059 -0.384) 2.224 10.924 ( 2.678 -3.784 1.756) 4.957 13.425 ( -3.860 6.285 -0.304) 7.382 14.774 ( 1.023 1.699 0.363) 2.016 15.061 ( 0.695 -5.818 -1.691) 6.098 ======================= Grid point 777 (160/165) ======================= q-point: (-0.53 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.933 ( -8.754 3.472 0.747) 9.447 3.389 ( -15.437 18.649 -2.347) 24.323 3.586 ( -4.069 -4.567 7.284) 9.512 4.073 ( -10.638 2.822 -4.912) 12.052 4.390 ( -4.966 -2.909 0.570) 5.783 4.838 ( 5.458 3.611 -3.385) 7.368 5.079 ( -0.921 0.362 -0.212) 1.012 5.353 ( -2.960 -0.257 1.390) 3.280 5.652 ( 1.800 -12.199 1.296) 12.399 9.543 ( 7.345 -0.027 0.709) 7.379 10.563 ( -0.908 0.141 -0.630) 1.115 11.009 ( 8.295 -0.676 0.232) 8.326 13.373 ( -7.484 3.696 0.042) 8.347 14.791 ( -0.181 -0.097 -2.614) 2.622 15.067 ( 4.327 -1.535 2.550) 5.252 ======================= Grid point 778 (161/165) ======================= q-point: (-0.47 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.781 ( -10.741 1.152 -0.839) 10.835 3.227 ( -20.624 13.127 6.225) 25.227 3.453 ( -6.601 -4.512 0.983) 8.057 3.837 ( -14.933 -2.256 -8.552) 17.356 4.314 ( -2.129 -1.040 1.139) 2.629 4.912 ( -0.457 0.036 -0.709) 0.844 5.065 ( -0.972 0.655 -0.746) 1.390 5.297 ( -5.220 4.955 0.501) 7.215 5.513 ( -3.421 -11.982 1.636) 12.567 9.717 ( 11.346 0.980 0.273) 11.391 10.587 ( 4.448 -0.187 -0.335) 4.464 11.164 ( 9.429 -0.623 -1.437) 9.558 13.250 ( -9.071 1.501 0.063) 9.194 14.779 ( -0.091 -1.318 -1.757) 2.198 15.161 ( 5.507 1.944 2.976) 6.555 ======================= Grid point 789 (162/165) ======================= q-point: ( 0.27 0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.979 ( 5.742 8.690 -0.668) 10.437 3.464 ( -3.115 4.284 5.664) 7.755 3.719 ( 17.467 11.726 2.440) 21.179 4.049 ( 1.657 14.350 -8.245) 16.633 4.355 ( 3.032 1.398 0.173) 3.343 4.875 ( -3.472 -3.496 -0.508) 4.953 5.081 ( 0.046 1.293 0.530) 1.398 5.403 ( 2.185 0.877 0.345) 2.380 5.458 ( -1.302 0.262 1.568) 2.055 9.543 ( -4.264 -7.485 0.522) 8.630 10.559 ( 0.407 1.592 0.761) 1.811 10.997 ( -4.772 -7.460 0.635) 8.878 13.415 ( 4.248 6.910 -0.340) 8.119 14.771 ( -0.921 1.832 -0.351) 2.080 15.076 ( -1.255 -6.744 -0.642) 6.890 ======================= Grid point 790 (163/165) ======================= q-point: ( 0.33 0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.134 ( 0.325 9.040 0.022) 9.046 3.432 ( 0.127 -2.919 3.058) 4.229 4.002 ( -4.518 16.227 4.776) 17.508 4.195 ( 0.986 11.690 -2.284) 11.951 4.489 ( 11.307 1.137 -4.892) 12.372 4.705 ( -9.064 -7.554 -1.683) 11.919 5.096 ( -0.055 1.375 1.032) 1.720 5.390 ( -1.556 0.534 0.771) 1.817 5.485 ( 5.662 -7.078 1.079) 9.128 9.434 ( -1.026 -4.105 0.609) 4.275 10.614 ( 0.934 4.541 1.152) 4.777 10.859 ( -1.729 -6.760 1.737) 7.190 13.519 ( 0.156 5.187 -0.600) 5.224 14.791 ( 0.101 3.230 0.152) 3.235 14.989 ( -0.308 -6.746 -1.842) 7.000 ======================= Grid point 791 (164/165) ======================= q-point: (-0.60 0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.127 ( -8.452 4.496 0.725) 9.601 3.453 ( 4.843 -2.943 1.313) 5.817 3.942 ( -17.175 13.559 7.137) 23.016 4.268 ( -6.180 6.368 -5.242) 10.306 4.440 ( -7.631 -9.020 -1.474) 11.906 4.727 ( 11.092 2.088 -3.463) 11.806 5.099 ( -0.784 0.525 0.760) 1.212 5.385 ( -0.141 1.560 1.126) 1.929 5.489 ( 3.630 -8.334 0.823) 9.128 9.433 ( 4.036 -1.148 0.631) 4.243 10.616 ( -4.132 1.313 0.925) 4.433 10.861 ( 6.967 -2.029 1.612) 7.433 13.518 ( -4.723 2.545 -0.478) 5.386 14.807 ( -1.619 0.785 -1.392) 2.275 14.970 ( 4.442 -2.176 -0.094) 4.947 ======================= Grid point 805 (165/165) ======================= q-point: ( 0.33 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 4.63e-04 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.309 ( -3.623 -7.245 1.166) 8.184 3.309 ( 3.623 7.245 1.166) 8.184 4.187 ( -0.000 -0.000 13.882) 13.882 4.479 ( -3.161 -6.322 -2.579) 7.524 4.479 ( 3.161 6.322 -2.579) 7.524 4.487 ( 0.000 0.000 -11.764) 11.764 5.111 ( -0.000 -0.000 0.978) 0.978 5.400 ( -0.535 -1.071 0.887) 1.490 5.400 ( 0.535 1.071 0.887) 1.490 9.390 ( -0.000 -0.000 0.568) 0.568 10.725 ( -2.796 -5.591 1.751) 6.492 10.725 ( 2.796 5.591 1.751) 6.492 13.574 ( -0.000 -0.000 -0.720) 0.720 14.872 ( -2.068 -4.137 -0.886) 4.709 14.872 ( 2.068 4.137 -0.886) 4.709 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/23625 10.0 2270.436 2270.436 1995.794 0.000 -0.000 -0.000 3/23625 20.0 921.399 921.399 996.569 -0.000 -0.000 -0.000 3/23625 30.0 397.592 397.592 354.049 -0.000 -0.000 -0.000 3/23625 40.0 220.489 220.489 176.376 -0.000 -0.000 -0.000 3/23625 50.0 152.333 152.333 113.747 -0.000 -0.000 -0.000 3/23625 60.0 118.350 118.350 84.621 -0.000 -0.000 -0.000 3/23625 70.0 97.565 97.565 67.924 -0.000 0.000 -0.000 3/23625 80.0 83.013 83.013 56.862 -0.000 0.000 -0.000 3/23625 90.0 71.980 71.980 48.825 -0.000 0.000 -0.000 3/23625 100.0 63.244 63.244 42.651 -0.000 0.000 -0.000 3/23625 110.0 56.162 56.162 37.751 -0.000 0.000 -0.000 3/23625 120.0 50.335 50.335 33.778 -0.000 0.000 -0.000 3/23625 130.0 45.488 45.488 30.506 -0.000 0.000 -0.000 3/23625 140.0 41.418 41.418 27.776 -0.000 0.000 -0.000 3/23625 150.0 37.969 37.969 25.474 -0.000 0.000 -0.000 3/23625 160.0 35.022 35.022 23.512 -0.000 0.000 -0.000 3/23625 170.0 32.482 32.482 21.824 -0.000 0.000 -0.000 3/23625 180.0 30.276 30.276 20.359 -0.000 0.000 -0.000 3/23625 190.0 28.346 28.346 19.078 -0.000 0.000 -0.000 3/23625 200.0 26.646 26.646 17.949 -0.000 0.000 -0.000 3/23625 210.0 25.138 25.138 16.948 -0.000 0.000 -0.000 3/23625 220.0 23.792 23.792 16.053 -0.000 0.000 -0.000 3/23625 230.0 22.585 22.585 15.251 -0.000 0.000 -0.000 3/23625 240.0 21.496 21.496 14.526 -0.000 0.000 -0.000 3/23625 250.0 20.509 20.509 13.869 -0.000 0.000 -0.000 3/23625 260.0 19.611 19.611 13.270 -0.000 0.000 -0.000 3/23625 270.0 18.791 18.791 12.722 -0.000 0.000 -0.000 3/23625 280.0 18.038 18.038 12.219 -0.000 0.000 -0.000 3/23625 290.0 17.344 17.344 11.755 -0.000 0.000 -0.000 3/23625 300.0 16.704 16.704 11.327 -0.000 0.000 -0.000 3/23625 310.0 16.110 16.110 10.929 -0.000 0.000 -0.000 3/23625 320.0 15.559 15.559 10.559 -0.000 0.000 -0.000 3/23625 330.0 15.045 15.045 10.215 -0.000 0.000 -0.000 3/23625 340.0 14.565 14.565 9.892 -0.000 0.000 -0.000 3/23625 350.0 14.115 14.115 9.591 -0.000 0.000 -0.000 3/23625 360.0 13.694 13.694 9.307 -0.000 0.000 -0.000 3/23625 370.0 13.297 13.297 9.040 -0.000 0.000 -0.000 3/23625 380.0 12.924 12.924 8.789 -0.000 0.000 -0.000 3/23625 390.0 12.571 12.571 8.551 -0.000 0.000 -0.000 3/23625 400.0 12.238 12.238 8.327 -0.000 0.000 -0.000 3/23625 410.0 11.923 11.923 8.114 -0.000 0.000 -0.000 3/23625 420.0 11.624 11.624 7.912 -0.000 0.000 -0.000 3/23625 430.0 11.340 11.340 7.721 -0.000 0.000 -0.000 3/23625 440.0 11.069 11.069 7.538 -0.000 0.000 -0.000 3/23625 450.0 10.812 10.812 7.364 -0.000 0.000 -0.000 3/23625 460.0 10.567 10.567 7.199 -0.000 0.000 -0.000 3/23625 470.0 10.333 10.333 7.040 -0.000 0.000 -0.000 3/23625 480.0 10.109 10.109 6.889 -0.000 0.000 -0.000 3/23625 490.0 9.895 9.895 6.744 -0.000 0.000 -0.000 3/23625 500.0 9.690 9.690 6.605 -0.000 0.000 -0.000 3/23625 510.0 9.494 9.494 6.472 -0.000 0.000 -0.000 3/23625 520.0 9.306 9.306 6.345 -0.000 0.000 -0.000 3/23625 530.0 9.125 9.125 6.222 -0.000 0.000 -0.000 3/23625 540.0 8.951 8.951 6.104 -0.000 0.000 -0.000 3/23625 550.0 8.784 8.784 5.991 -0.000 0.000 -0.000 3/23625 560.0 8.623 8.623 5.882 -0.000 0.000 -0.000 3/23625 570.0 8.468 8.468 5.777 -0.000 0.000 -0.000 3/23625 580.0 8.319 8.319 5.675 -0.000 0.000 -0.000 3/23625 590.0 8.174 8.174 5.578 -0.000 0.000 -0.000 3/23625 600.0 8.035 8.035 5.483 -0.000 0.000 -0.000 3/23625 610.0 7.901 7.901 5.392 -0.000 0.000 -0.000 3/23625 620.0 7.771 7.771 5.304 -0.000 0.000 -0.000 3/23625 630.0 7.645 7.645 5.218 -0.000 0.000 -0.000 3/23625 640.0 7.524 7.524 5.136 -0.000 0.000 -0.000 3/23625 650.0 7.406 7.406 5.056 -0.000 0.000 -0.000 3/23625 660.0 7.292 7.292 4.978 -0.000 0.000 -0.000 3/23625 670.0 7.182 7.182 4.903 -0.000 0.000 -0.000 3/23625 680.0 7.075 7.075 4.830 -0.000 0.000 -0.000 3/23625 690.0 6.971 6.971 4.760 -0.000 0.000 -0.000 3/23625 700.0 6.870 6.870 4.691 -0.000 0.000 -0.000 3/23625 710.0 6.772 6.772 4.624 -0.000 0.000 -0.000 3/23625 720.0 6.677 6.677 4.560 -0.000 0.000 -0.000 3/23625 730.0 6.584 6.584 4.497 -0.000 0.000 -0.000 3/23625 740.0 6.494 6.494 4.436 -0.000 0.000 -0.000 3/23625 750.0 6.407 6.407 4.376 -0.000 0.000 -0.000 3/23625 760.0 6.322 6.322 4.318 -0.000 0.000 -0.000 3/23625 770.0 6.239 6.239 4.262 -0.000 0.000 -0.000 3/23625 780.0 6.158 6.158 4.207 -0.000 0.000 -0.000 3/23625 790.0 6.080 6.080 4.153 -0.000 0.000 -0.000 3/23625 800.0 6.003 6.003 4.101 -0.000 0.000 -0.000 3/23625 810.0 5.929 5.929 4.050 -0.000 0.000 -0.000 3/23625 820.0 5.856 5.856 4.001 -0.000 0.000 -0.000 3/23625 830.0 5.785 5.785 3.952 -0.000 0.000 -0.000 3/23625 840.0 5.715 5.715 3.905 -0.000 0.000 -0.000 3/23625 850.0 5.648 5.648 3.859 -0.000 0.000 -0.000 3/23625 860.0 5.582 5.582 3.814 -0.000 0.000 -0.000 3/23625 870.0 5.517 5.517 3.770 -0.000 0.000 -0.000 3/23625 880.0 5.454 5.454 3.727 -0.000 0.000 -0.000 3/23625 890.0 5.393 5.393 3.685 -0.000 0.000 -0.000 3/23625 900.0 5.333 5.333 3.644 -0.000 0.000 -0.000 3/23625 910.0 5.274 5.274 3.604 -0.000 0.000 -0.000 3/23625 920.0 5.216 5.216 3.565 -0.000 0.000 -0.000 3/23625 930.0 5.160 5.160 3.527 -0.000 0.000 -0.000 3/23625 940.0 5.105 5.105 3.489 -0.000 0.000 -0.000 3/23625 950.0 5.051 5.051 3.452 -0.000 0.000 -0.000 3/23625 960.0 4.998 4.998 3.416 -0.000 0.000 -0.000 3/23625 970.0 4.947 4.947 3.381 -0.000 0.000 -0.000 3/23625 980.0 4.896 4.896 3.347 -0.000 0.000 -0.000 3/23625 990.0 4.846 4.846 3.313 -0.000 0.000 -0.000 3/23625 1000.0 4.798 4.798 3.280 -0.000 0.000 -0.000 3/23625 Thermal conductivity related properties were written into "kappa-m15157.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 01:27:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|